diff --git "a/B3DB_classification/train.csv" "b/B3DB_classification/train.csv"
new file mode 100644--- /dev/null
+++ "b/B3DB_classification/train.csv"
@@ -0,0 +1,5859 @@
+B3DB_classification_index,compound_name,IUPAC_name,SMILES,CID,logBB,Y,Inchi,threshold,reference,group,comments,ClusterNo,MolCount
+B3DB_classification_1,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,-2.69,BBB-,"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,,1,2208
+B3DB_classification_23,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,-1.81,BBB-,"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,,1,2208
+B3DB_classification_25,chlorambucil,4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,2708.0,-1.7,BBB-,"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,,1,2208
+B3DB_classification_28,flurbiprofen,2-(3-fluoro-4-phenylphenyl)propanoic acid,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,3394.0,-1.68,BBB-,"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,,1,2208
+B3DB_classification_30,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,-1.6,BBB-,"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,,1,2208
+B3DB_classification_31,mannitol (d-mannitol),"hexane-1,2,3,4,5,6-hexol",OCC(O)C(O)C(O)C(O)CO,453.0,-1.6,BBB-,"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,,1,2208
+B3DB_classification_32,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,-1.57,BBB-,"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,,1,2208
+B3DB_classification_35,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,-1.54,BBB-,"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,,1,2208
+B3DB_classification_36,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,BBB-,"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,,1,2208
+B3DB_classification_40,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,BBB-,"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,,1,2208
+B3DB_classification_43,baclofen,4-amino-3-(4-chlorophenyl)butanoic acid,NCC(CC(=O)O)c1ccc(Cl)cc1,2284.0,-1.52,BBB-,"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,,1,2208
+B3DB_classification_46,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,-1.5,BBB-,"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,,1,2208
+B3DB_classification_49,4-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,-1.48,BBB-,"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,,1,2208
+B3DB_classification_51,atenolol,,CC(C)NC(O)COc1ccc(CC(N)=O)cc1,,-1.42,BBB-,"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,,1,2208
+B3DB_classification_61,4-aminobenzoic acid,4-aminobenzoic acid,Nc1ccc(C(=O)O)cc1,978.0,-1.4,BBB-,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",,R47|,training,,1,2208
+B3DB_classification_62,,,CCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12,,-1.39,BBB-,"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,,1,2208
+B3DB_classification_66,benzoylecgonine,,CN1[C@H]2CC[C@H]1[C@@H](CC(=O)O)[C@@H](OC(=O)c1ccccc1)C2,,-1.35,BBB-,"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,,1,2208
+B3DB_classification_68,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,BBB-,"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,,1,2208
+B3DB_classification_70,salbutamol ,4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,2083.0,-1.3,BBB-,"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,,1,2208
+B3DB_classification_81,yg19,"2-(4-phenyl-1,3-thiazol-2-yl)ethanamine",NCCc1nc(-c2ccccc2)cs1,1497794.0,-1.3,BBB-,"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,,1,2208
+B3DB_classification_83,diclofenac,"2-[2-(2,6-dichloroanilino)phenyl]acetic acid",O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,3033.0,-1.3,BBB-,"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,,1,2208
+B3DB_classification_86,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,-1.3,BBB-,"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,,1,2208
+B3DB_classification_89,p-phenylbenzoic acid,4-phenylbenzoic acid,O=C(O)c1ccc(-c2ccccc2)cc1,66724.0,-1.26,BBB-,"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,,1,2208
+B3DB_classification_103,bufotenine,3-[2-(dimethylamino)ethyl]-1h-indol-5-ol,CN(C)CCc1c[nH]c2ccc(O)cc12,10257.0,-1.19,BBB-,"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,,1,2208
+B3DB_classification_104,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,BBB-,"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,,1,2208
+B3DB_classification_106,72801-60-6,"2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]guanidine",NC(N)=Nc1nc(-c2cccc(N)c2)cs1,14022509.0,-1.15,BBB-,"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,,1,2208
+B3DB_classification_114,sulpiride,n-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,5355.0,-1.11,BBB-,"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,,1,2208
+B3DB_classification_115,salicylic acid (2-hydroxybenzoic acid),2-hydroxybenzoic acid,O=C(O)c1ccccc1O,338.0,-1.1,BBB-,"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,,1,2208
+B3DB_classification_124,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,-1.04,BBB-,"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,,1,2208
+B3DB_classification_128,139264-82-7,"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,BBB-,"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,,1,2208
+B3DB_classification_129,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,-1.0,BBB+,"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,,1,2208
+B3DB_classification_130,proc-19m,,CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1,,-1.0,BBB+,"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,,1,2208
+B3DB_classification_142,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,BBB+,"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,,1,2208
+B3DB_classification_146,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,-1.0,BBB+,"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,,1,2208
+B3DB_classification_149,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,-0.95,BBB+,"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,,1,2208
+B3DB_classification_154,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,BBB+,"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,,1,2208
+B3DB_classification_155,atenolol ,2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,2249.0,-0.9,BBB+,"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,,1,2208
+B3DB_classification_157,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,-0.9,BBB+,"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,,1,2208
+B3DB_classification_165,sulfamethoxypyridazine,4-amino-n-(6-methoxypyridazin-3-yl)benzenesulfonamide,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,5330.0,-0.85,BBB+,"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,,1,2208
+B3DB_classification_167,chembl357268,benzyl n-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate,Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1,5044.0,-0.85,BBB+,"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,,1,2208
+B3DB_classification_171,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,BBB+,"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,,1,2208
+B3DB_classification_172,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,-0.8,BBB+,"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,,1,2208
+B3DB_classification_177,compound 4b [pmid: 16099654],n-(2-ethyltetrazol-5-yl)-9h-xanthene-9-carboxamide,CCn1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)n1,9923127.0,-0.8,BBB+,"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,,1,2208
+B3DB_classification_178,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,BBB+,"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,,1,2208
+B3DB_classification_180,risperidone-9-oh,,Cc1nc2n(c(=O)c1CCN1CCC(c3coc4cc(F)ccc34)CC1)CCCC2O,,-0.8,BBB+,"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,,1,2208
+B3DB_classification_181,levodopa,"(2s)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid",N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,6047.0,-0.8,BBB+,"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,,1,2208
+B3DB_classification_182,d-phenylalanine-l-proline,,N[C@H](Cc1ccccc1)C(=O)ON1CCC[C@H]1C(=O)O,,-0.8,BBB+,"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,,1,2208
+B3DB_classification_191,n-methylthiazolium-dcka,,Cc1c(CCOC(=O)c2cc(=O)c3c(Cl)cc(Cl)cc3[nH]2)sc[n+]1C,,-0.78,BBB+,"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,,1,2208
+B3DB_classification_192,levodopa,"2-amino-3-(3,4-dihydroxyphenyl)propanoic acid",NC(Cc1ccc(O)c(O)c1)C(=O)O,836.0,-0.77,BBB+,"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,,1,2208
+B3DB_classification_193,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,BBB+,"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,,1,2208
+B3DB_classification_205,"alfentanil, rapifen",,CCCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1,,-0.71,BBB+,"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,,1,2208
+B3DB_classification_215,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,-0.7,BBB+,"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,,1,2208
+B3DB_classification_216,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,BBB+,"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,,1,2208
+B3DB_classification_217,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,-0.7,BBB+,"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,,1,2208
+B3DB_classification_218,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,-0.7,BBB+,"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,,1,2208
+B3DB_classification_219,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,-0.69,BBB+,"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,,1,2208
+B3DB_classification_222,7-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,-0.67,BBB+,"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,,1,2208
+B3DB_classification_239,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,-0.64,BBB+,"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,,1,2208
+B3DB_classification_242,,,CC(=O)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1,,-0.62,BBB+,"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,,1,2208
+B3DB_classification_249,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,-0.6,BBB+,"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,,1,2208
+B3DB_classification_253,s-licarbizine,"5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide",NC(=O)N1c2ccccc2CC(O)c2ccccc21,114709.0,-0.59,BBB+,"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,,1,2208
+B3DB_classification_255,tacedinaline,4-acetamido-n-(2-aminophenyl)benzamide,CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1,2746.0,-0.58,BBB+,"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,,1,2208
+B3DB_classification_256,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,,-0.57,BBB+,"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,,1,2208
+B3DB_classification_257,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,BBB+,"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,,1,2208
+B3DB_classification_261,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,-0.55,BBB+,"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,,1,2208
+B3DB_classification_262,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,-0.55,BBB+,"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,,1,2208
+B3DB_classification_264,pregabalin,3-(aminomethyl)-5-methylhexanoic acid,CC(C)CC(CN)CC(=O)O,4715169.0,-0.54,BBB+,"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,,1,2208
+B3DB_classification_270,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,-0.52,BBB+,"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,,1,2208
+B3DB_classification_271,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,BBB+,"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,,1,2208
+B3DB_classification_277,faha,6-[(2-fluoroacetyl)amino]-n-phenylhexanamide,O=C(CF)NCCCCCC(=O)Nc1ccccc1,11995317.0,-0.51,BBB+,"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,,1,2208
+B3DB_classification_278,50-78-2,2-acetyloxybenzoate,CC(=O)Oc1ccccc1C(=O)O,2244.0,-0.5,BBB+,"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,,1,2208
+B3DB_classification_282,melphalan,2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid,NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,4053.0,-0.5,BBB+,"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,,1,2208
+B3DB_classification_288,phenothiazine,"n,n-dimethyl-3-(5-oxophenothiazin-10-yl)propan-1-amine",CN(C)CCCN1c2ccccc2[S+]([O-])c2ccccc21,547559.0,-0.48,BBB+,"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,,1,2208
+B3DB_classification_292,skb30 (npropylacetamide33npiperidinylmethylphenoxy),n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide,CC(=O)NCCCOc1cccc(CN2CCCCC2)c1,9971484.0,-0.46,BBB+,"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,,1,2208
+B3DB_classification_294,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,-0.46,BBB+,"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,,1,2208
+B3DB_classification_295,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,-0.46,BBB+,"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,,1,2208
+B3DB_classification_296,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,-0.45,BBB+,"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,,1,2208
+B3DB_classification_297,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,-0.45,BBB+,"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,,1,2208
+B3DB_classification_298,salicyluric acid (salicylurate),2-[(2-hydroxybenzoyl)amino]acetic acid,O=C(O)CNC(=O)c1ccccc1O,10253.0,-0.44,BBB+,"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,,1,2208
+B3DB_classification_301,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,-0.43,BBB+,"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,,1,2208
+B3DB_classification_309,sumatriptan,1-[3-[2-(dimethylamino)ethyl]-1h-indol-5-yl]-n-methylmethanesulfonamide,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,5358.0,-0.4,BBB+,"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,,1,2208
+B3DB_classification_310,carteolol,"5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1h-quinolin-2-one",CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,2583.0,-0.4,BBB+,"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,,1,2208
+B3DB_classification_313,probenecid,4-(dipropylsulfamoyl)benzoic acid,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,4911.0,-0.4,BBB+,"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,,1,2208
+B3DB_classification_314,mesoridazine,10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21,4078.0,-0.4,BBB+,"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,,1,2208
+B3DB_classification_315,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,BBB+,"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,,1,2208
+B3DB_classification_317,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,-0.4,BBB+,"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,,1,2208
+B3DB_classification_324,escitalopram,(1s)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3h-2-benzofuran-5-carbonitrile,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,146570.0,-0.37,BBB+,"InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1",,R18|R26|R27|,training,,1,2208
+B3DB_classification_325,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,BBB+,"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,,1,2208
+B3DB_classification_328,mesoridazine,,CC(=O)C1CSc2ccccc2N1CCC1CCCCN1C,,-0.36,BBB+,"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,,1,2208
+B3DB_classification_329,"[(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,BBB+,"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,,1,2208
+B3DB_classification_330,schembl11119364,"5,6-dimethyl-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide",CC1c2ccccc2N(C(N)=O)c2ccccc2C1C,70517986.0,-0.34,BBB+,"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,,1,2208
+B3DB_classification_331,"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,-0.34,BBB+,"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,,1,2208
+B3DB_classification_332,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,-0.34,BBB+,"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,,1,2208
+B3DB_classification_333,,,NC(=O)[C@H]1c2ccccc2[C@H]2O[C@H]2c2ccccc21,,-0.34,BBB+,"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,,1,2208
+B3DB_classification_335,risperidone,,Cc1nc2n(c(=O)c1CCN1CCC(c3coc4cc(F)ccc34)CC1)CCCC2,,-0.32,BBB+,"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,,1,2208
+B3DB_classification_337,acetaminophen (p-acetamidophenol),n-(4-hydroxyphenyl)acetamide,CC(=O)Nc1ccc(O)cc1,1983.0,-0.3,BBB+,"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,,1,2208
+B3DB_classification_338,betahistine (y-g 14),n-methyl-2-pyridin-2-ylethanamine,CNCCc1ccccn1,2366.0,-0.3,BBB+,"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,,1,2208
+B3DB_classification_339,theophylline,"1,3-dimethyl-7h-purine-2,6-dione",Cn1c(=O)c2[nH]cnc2n(C)c1=O,2153.0,-0.3,BBB+,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",,R4|R47|R3|R38|R41|R40|R50|R2|R2|R27|R8|R21|R27|R8|R2|R2|R27|R5|R12|R17|R18|R20|R25|R26|R27|R31|R43|R46|R48|R49|R49|R42|,training,,1,2208
+B3DB_classification_340,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,-0.3,BBB+,"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,,1,2208
+B3DB_classification_341,dichloromethane,dichloromethane,ClCCl,6344.0,-0.3,BBB+,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,,1,2208
+B3DB_classification_344,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,-0.3,BBB+,"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,,1,2208
+B3DB_classification_352,ethosuximide,"3-ethyl-3-methylpyrrolidine-2,5-dione",CCC1(C)CC(=O)NC1=O,3291.0,-0.3,BBB+,"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,,1,2208
+B3DB_classification_354,59468-85-8,"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,-0.3,BBB+,"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?,1,2208
+B3DB_classification_355,"theobromine (3,7-dimethylxanthine)","3,7-dimethylpurine-2,6-dione",Cn1cnc2c1c(=O)[nH]c(=O)n2C,5429.0,-0.3,BBB+,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",,R3|R5|R25|R38|R41|R46|R47|R2|R2|R27|R40|R4|R21|R27|R8|R11|R12|R20|R36|R39|R43|,training,,1,2208
+B3DB_classification_359,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,-0.3,BBB+,"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,,1,2208
+B3DB_classification_365,sotalol,n-[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,5253.0,-0.28,BBB+,"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,,1,2208
+B3DB_classification_377,i-1,,CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3csc(I)c3)CC2)C1=O,,-0.25,BBB+,"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,,1,2208
+B3DB_classification_378,loperamide,,CN(C)C(=O)C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,,-0.25,BBB+,"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,,1,2208
+B3DB_classification_379,"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,BBB+,"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,,1,2208
+B3DB_classification_382,benzamide,benzamide,NC(=O)c1ccccc1,2331.0,-0.24,BBB+,"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",,R11|,training,,1,2208
+B3DB_classification_383,bbcpd21,n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]benzamide,O=C(NCCCOc1cccc(CN2CCCCC2)c1)c1ccccc1,10498206.0,-0.24,BBB+,"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,,1,2208
+B3DB_classification_384,1-(3-fluoropropyl)-2-nitroimidazole (fpn),1-(3-fluoropropyl)-2-nitroimidazole,O=[N+]([O-])c1nccn1CCCF,10352163.0,-0.24,BBB+,"InChI=1S/C6H8FN3O2/c7-2-1-4-9-5-3-8-6(9)10(11)12/h3,5H,1-2,4H2",,R3|R21|R25|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40|,training,,1,2208
+B3DB_classification_386,alprenolol,1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol,C=CCc1ccccc1OCC(O)CNC(C)C,2119.0,-0.23,BBB+,"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,,1,2208
+B3DB_classification_388,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,-0.22,BBB+,"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,,1,2208
+B3DB_classification_390,ticalopride,4-amino-5-chloro-2-methoxy-n-(3-methoxypiperidin-4-yl)benzamide,COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC,3019427.0,-0.22,BBB+,"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,,1,2208
+B3DB_classification_391,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,BBB+,"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,,1,2208
+B3DB_classification_400,glycerol,"propane-1,2,3-triol",OCC(O)CO,753.0,-0.21,BBB+,"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",,R47|,training,,1,2208
+B3DB_classification_401,valproate,2-propylpentanoic acid,CCCC(CCC)C(=O)O,3121.0,-0.2,BBB+,"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,,1,2208
+B3DB_classification_404,5-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,-0.2,BBB+,"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,,1,2208
+B3DB_classification_406,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,-0.2,BBB+,"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,,1,2208
+B3DB_classification_407,ibuprofen ,2-[4-(2-methylpropyl)phenyl]propanoic acid,CC(C)Cc1ccc(C(C)C(=O)O)cc1,3672.0,-0.2,BBB+,"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,,1,2208
+B3DB_classification_408,ethanol,ethanol,CCO,702.0,-0.2,BBB+,"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,,1,2208
+B3DB_classification_411,phenelzine,2-phenylethylhydrazine,NNCCc1ccccc1,3675.0,-0.2,BBB+,"InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2",,R25|,training,,1,2208
+B3DB_classification_416,chembl3527030,n'-ethyl-2-phenylpropanediamide,CCNC(=O)C(C(N)=O)c1ccccc1,118753220.0,-0.19,BBB+,"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,,1,2208
+B3DB_classification_417,felbamate,(3-carbamoyloxy-2-phenylpropyl) carbamate,NC(=O)OCC(COC(N)=O)c1ccccc1,3331.0,-0.19,BBB+,"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,,1,2208
+B3DB_classification_418,(r)-(-)-ibuprofen,(2r)-2-[4-(2-methylpropyl)phenyl]propanoic acid,CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1,114864.0,-0.18,BBB+,"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,,1,2208
+B3DB_classification_420,carisoprodol,[2-(carbamoyloxymethyl)-2-methylpentyl] n-methylcarbamate,CCCC(C)(COC(N)=O)COC(=O)NC,117196.0,-0.18,BBB+,"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,,1,2208
+B3DB_classification_425,2-methylpropan-1-ol,2-methylpropan-1-ol,CC(C)CO,6560.0,-0.17,BBB+,"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,,1,2208
+B3DB_classification_426,dl-alanine,2-aminopropanoic acid,CC(N)C(=O)O,602.0,-0.17,BBB+,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",,R47|,training,,1,2208
+B3DB_classification_431,1-(8-fluorooctyl)-2-nitroimidazole (fon),1-(8-fluorooctyl)-2-nitroimidazole,O=[N+]([O-])c1nccn1CCCCCCCCF,10377120.0,-0.17,BBB+,"InChI=1S/C11H18FN3O2/c12-7-5-3-1-2-4-6-9-14-10-8-13-11(14)15(16)17/h8,10H,1-7,9H2",,R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,training,,1,2208
+B3DB_classification_432,propan-1-ol,propan-1-ol,CCCO,1031.0,-0.16,BBB+,"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,,1,2208
+B3DB_classification_439,meprobamate,[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate,CCCC(C)(COC(N)=O)COC(N)=O,4064.0,-0.15,BBB+,"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,,1,2208
+B3DB_classification_440,propan-2-one (acetone),propan-2-one,CC(C)=O,180.0,-0.15,BBB+,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,,1,2208
+B3DB_classification_441,"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,-0.15,BBB+,"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,,1,2208
+B3DB_classification_442,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,-0.15,BBB+,"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,,1,2208
+B3DB_classification_447,u 88703,2-piperazin-1-yl-n-propan-2-ylpyridin-3-amine,CC(C)Nc1cccnc1N1CCNCC1,10013750.0,-0.14,BBB+,"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,,1,2208
+B3DB_classification_448,barbital,"5,5-diethyl-1,3-diazinane-2,4,6-trione",CCC1(CC)C(=O)NC(=O)NC1=O,2294.0,-0.14,BBB+,"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,,1,2208
+B3DB_classification_450,"1,2-dichloroethane","1,2-dichloroethane",ClCCCl,11.0,-0.14,BBB+,InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,,R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,training,,1,2208
+B3DB_classification_452,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,-0.14,BBB+,"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,,1,2208
+B3DB_classification_453,methyl acetate,methyl acetate,COC(C)=O,6584.0,-0.13,BBB+,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,,1,2208
+B3DB_classification_455,,,CC(C)NCCCOc1cccc(CN2CCCCC2)c1,,-0.13,BBB+,"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,,1,2208
+B3DB_classification_457,phenobarbital,"5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione",CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,4763.0,-0.12,BBB+,"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,,1,2208
+B3DB_classification_458,bisphenol a,4-[2-(4-hydroxyphenyl)propan-2-yl]phenol,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,6623.0,-0.12,BBB+,"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,,1,2208
+B3DB_classification_459,"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,BBB+,"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,,1,2208
+B3DB_classification_462,,,CN(C)C1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)CC1,,-0.11,BBB+,"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,,1,2208
+B3DB_classification_464,phenytoin,"5,5-diphenylimidazolidine-2,4-dione",O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,1775.0,-0.1,BBB+,"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,,1,2208
+B3DB_classification_465,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,-0.1,BBB+,"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,,1,2208
+B3DB_classification_466,antipyrine ok,"1,5-dimethyl-2-phenylpyrazol-3-one",Cc1cc(=O)n(-c2ccccc2)n1C,2206.0,-0.1,BBB+,"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,,1,2208
+B3DB_classification_467,2-propanol (isopropanol),propan-2-ol,CC(C)O,3776.0,-0.1,BBB+,"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,,1,2208
+B3DB_classification_468,2-butanone,butan-2-one,CCC(C)=O,6569.0,-0.1,BBB+,"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,,1,2208
+B3DB_classification_469,pindolol,1-(1h-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol,CC(C)NCC(O)COc1cccc2[nH]ccc12,4828.0,-0.1,BBB+,"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,,1,2208
+B3DB_classification_470,carbamazepine,benzo[b][1]benzazepine-11-carboxamide,NC(=O)N1c2ccccc2C=Cc2ccccc21,2554.0,-0.1,BBB+,"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,,1,2208
+B3DB_classification_471,151-83-7,"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,-0.1,BBB+,"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,,1,2208
+B3DB_classification_475,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,-0.1,BBB+,"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,,1,2208
+B3DB_classification_477,iodoantipyrine,"4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one",Cc1c(I)c(=O)n(-c2ccccc2)n1C,8522.0,-0.1,BBB+,"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,,1,2208
+B3DB_classification_481,58-08-2,"1,3,7-trimethylpurine-2,6-dione",Cn1c(=O)c2c(ncn2C)n(C)c1=O,2519.0,-0.1,BBB+,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",,R5|R3|R11|R17|R46|R47|R48|R12|R25|R36|R49|R49|R27|R43|R2|R2|R21|R27|R8|R50|R40|R18|R26|R27|R4|R38|R41|R3|R44|,training,,1,2208
+B3DB_classification_483,59468-90-5,"[8-chloro-6-(2-fluorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepin-1-yl]methanol",OCc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,107917.0,-0.1,BBB+,"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,,1,2208
+B3DB_classification_489,s121,,Cn1nc(CC(=O)NC2CC[N+]3(C)CCCC2C3)c2ccccc21,,-0.08,BBB+,"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,,1,2208
+B3DB_classification_492,1-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,-0.07,BBB+,"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,,1,2208
+B3DB_classification_493,primidone,"5-ethyl-5-phenyl-1,3-diazinane-4,6-dione",CCC1(c2ccccc2)C(=O)NCNC1=O,4909.0,-0.07,BBB+,"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,,1,2208
+B3DB_classification_499,5-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,-0.06,BBB+,"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,,1,2208
+B3DB_classification_500,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,-0.06,BBB+,"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,,1,2208
+B3DB_classification_501,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,-0.06,BBB+,"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,,1,2208
+B3DB_classification_504,ethenzamide,2-ethoxybenzamide,CCOc1ccccc1C(N)=O,3282.0,-0.05,BBB+,"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,,1,2208
+B3DB_classification_505,56924-65-3,"4-(18f)fluoranyl-1,5-dimethyl-2-phenylpyrazol-3-one",Cc1c(F)c(=O)n(-c2ccccc2)n1C,12718749.0,-0.05,BBB+,"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,,1,2208
+B3DB_classification_506,4-fluoroantipyrine,"2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one",Cc1cc(=O)n(-c2ccc(F)cc2)n1C,94957.0,-0.05,BBB+,"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,,1,2208
+B3DB_classification_511,,,CNCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1,,-0.05,BBB+,"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,,1,2208
+B3DB_classification_516,levetiracetam,(2s)-2-(2-oxopyrrolidin-1-yl)butanamide,CC[C@@H](C(N)=O)N1CCCC1=O,5284583.0,-0.04,BBB+,"InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1",,R20|R2|R2|R25|R27|R46|,training,,1,2208
+B3DB_classification_518,ici 17148,"2-(5-methyl-1,3-thiazol-2-yl)guanidine",Cc1cnc(N=C(N)N)s1,23545906.0,-0.04,BBB+,"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,,1,2208
+B3DB_classification_519,"b-038, ici17148","2-(4-methyl-1,3-thiazol-2-yl)guanidine",Cc1csc(N=C(N)N)n1,2776666.0,-0.04,BBB+,"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,,1,2208
+B3DB_classification_520,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,-0.04,BBB+,"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,,1,2208
+B3DB_classification_522,sesamol,"1,3-benzodioxol-5-ol",Oc1ccc2c(c1)OCO2,68289.0,-0.04,BBB+,"InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2",,R18|R26|R27|,training,,1,2208
+B3DB_classification_524,,,CN1CCCC12CCN(Cc1ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc1)CC2,,-0.03,BBB+,"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,,1,2208
+B3DB_classification_525,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,-0.03,BBB+,"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,,1,2208
+B3DB_classification_527,1-butanol,butan-1-ol,CCCCO,263.0,-0.02,BBB+,"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,,1,2208
+B3DB_classification_530,bbcpd22 (ranitidine analog) skb34 (propanol33npiperidinylmethylp henoxy),3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-ol,OCCCOc1cccc(CN2CCCCC2)c1,10444765.0,-0.02,BBB+,"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,,1,2208
+B3DB_classification_534,2-pentanone,pentan-2-one,CCCC(C)=O,7895.0,-0.01,BBB+,"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,,1,2208
+B3DB_classification_535,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,-0.01,BBB+,"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,,1,2208
+B3DB_classification_536,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,BBB+,"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,,1,2208
+B3DB_classification_537,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,-0.01,BBB+,"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,,1,2208
+B3DB_classification_538,fluoromisonidazole,1-fluoro-3-(2-nitroimidazol-1-yl)propan-2-ol,O=[N+]([O-])c1nccn1CC(O)CF,92242.0,-0.01,BBB+,"InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2",,R2|R2|R21|R27|R27|R43|R47|R8|,training,,1,2208
+B3DB_classification_539,"misonidazole,fluoro",1-(fluoromethoxy)-3-(2-nitroimidazol-1-yl)propan-2-ol,O=[N+]([O-])c1nccn1CC(O)COCF,23274095.0,-0.01,BBB+,"InChI=1S/C7H10FN3O4/c8-5-15-4-6(12)3-10-2-1-9-7(10)11(13)14/h1-2,6,12H,3-5H2",,R2|R2|R2|R2|R3|R3|R8|R25|R27|R27|R38|R38|R41|R41|R43|R46|R47|R40|,training,,1,2208
+B3DB_classification_541,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)CCCC2,5073.0,0.0,BBB+,"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,,1,2208
+B3DB_classification_543,alprazolam,"8-chloro-1-methyl-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine",Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,2118.0,0.0,BBB+,"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,,1,2208
+B3DB_classification_548,leucine,2-amino-4-methylpentanoic acid,CC(C)CC(N)C(=O)O,857.0,0.0,BBB+,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",,R47|,training,,1,2208
+B3DB_classification_551,ethyl acetate,ethyl acetate,CCOC(C)=O,8857.0,0.0,BBB+,"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,,1,2208
+B3DB_classification_555,aminophenazone,"4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one",Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,6009.0,0.0,BBB+,"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,,1,2208
+B3DB_classification_559,"1,3-diphenylguanidine","1,2-diphenylguanidine",NC(=Nc1ccccc1)Nc1ccccc1,7594.0,0.0,BBB+,"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,,1,2208
+B3DB_classification_560,citenamide,"tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide",NC(=O)C1c2ccccc2C=Cc2ccccc21,25255.0,0.0,BBB+,"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,,1,2208
+B3DB_classification_564,"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,43473.0,0.02,BBB+,"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,,1,2208
+B3DB_classification_565,oxprenolol,1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-ol,C=CCOc1ccccc1OCC(O)CNC(C)C,4631.0,0.02,BBB+,"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,,1,2208
+B3DB_classification_572,1-butyl-3-phenylthiourea,1-butyl-3-phenylthiourea,CCCCNC(=S)Nc1ccccc1,3034183.0,0.03,BBB+,"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,,1,2208
+B3DB_classification_576,3-methyl-1-butanol (isopentanol),3-methylbutan-1-ol,CC(C)CCO,31260.0,0.04,BBB+,"InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",,R25|R40|R2|R2|R27|R46|R47|,training,,1,2208
+B3DB_classification_577,2-methyl-1-butanol,2-methylbutan-1-ol,CCC(C)CO,8723.0,0.04,BBB+,"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,,1,2208
+B3DB_classification_578,hepp (beta-ethyl-beta-hydroxybenzenepropanamide) (3-hydroxy-3-phenylpentamide),3-hydroxy-3-phenylpentanamide,CCC(O)(CC(N)=O)c1ccccc1,64814.0,0.04,BBB+,"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,,1,2208
+B3DB_classification_579,amobarbital,"5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione",CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,2164.0,0.04,BBB+,"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,,1,2208
+B3DB_classification_581,"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,101047238.0,0.04,BBB+,"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,,1,2208
+B3DB_classification_585,procaine,2-(diethylamino)ethyl 4-aminobenzoate,CCN(CC)CCOC(=O)c1ccc(N)cc1,4914.0,0.05,BBB+,"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,,1,2208
+B3DB_classification_586,4-boronophenylalanine,(2s)-2-amino-3-(4-boronophenyl)propanoic acid,N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)O,150315.0,0.05,BBB+,"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,,1,2208
+B3DB_classification_593,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)cc1,156386.0,0.07,BBB+,"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,,1,2208
+B3DB_classification_596,terbinafine,"n,6,6-trimethyl-n-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine",CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12,5402.0,0.08,BBB+,"InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3",,R8|R21|R27|R3|,training,,1,2208
+B3DB_classification_601,"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,46516.0,0.09,BBB+,"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,,1,2208
+B3DB_classification_602,5-ethyl-5-pentylbarbituric acid,"5-ethyl-5-pentyl-1,3-diazinane-2,4,6-trione",CCCCCC1(CC)C(=O)NC(=O)NC1=O,66994.0,0.09,BBB+,"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,,1,2208
+B3DB_classification_603,1-(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,23202550.0,0.09,BBB+,"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,,1,2208
+B3DB_classification_604,mppf,4-fluoro-n-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-n-pyridin-2-ylbenzamide,COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)cc2)c2ccccn2)CC1,6603915.0,0.09,BBB+,"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,,1,2208
+B3DB_classification_606,56-29-1,"5-(cyclohexen-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione",CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,3608.0,0.1,BBB+,"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,,1,2208
+B3DB_classification_609,pentobarbital,"5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione",CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,4737.0,0.1,BBB+,"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,,1,2208
+B3DB_classification_610,1622-62-4,"5-(2-fluorophenyl)-1-methyl-7-nitro-3h-1,4-benzodiazepin-2-one",CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21,3380.0,0.1,BBB+,"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,,1,2208
+B3DB_classification_611,paraxanthine,"1,7-dimethyl-3h-purine-2,6-dione",Cn1c(=O)[nH]c2ncn(C)c2c1=O,4687.0,0.1,BBB+,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)",,R40|R3|R12|R35|R36|R38|R39|R41|R43|R44|R47|R2|R2|R8|R21|R27|R27|R5|,training,,1,2208
+B3DB_classification_613,"2,5-dihydroxybenzoic acid",2-carboxy-4-hydroxyphenolate,O=C(O)c1cc(O)ccc1O,3469.0,0.1,BBB+,"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,,1,2208
+B3DB_classification_614,terbinafine,"[(e)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium",CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,1549008.0,0.1,BBB+,"InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+",,R4|R2|R2|R25|R27|R43|R46|R40|R47|R38|R18|R26|R41|R27|,training,,1,2208
+B3DB_classification_617,schembl15974503,"5-(cyclohexen-1-yl)-1,5-dimethyl-1,3-diazinane-2,4-dione",CN1CC(C)(C2=CCCCC2)C(=O)NC1=O,90358929.0,0.1,BBB+,"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,,1,2208
+B3DB_classification_618,naproxen,(2s)-2-(6-methoxynaphthalen-2-yl)propanoic acid,COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,156391.0,0.1,BBB+,"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,,1,2208
+B3DB_classification_620,zolantidine; 41,"n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,3-benzothiazol-2-amine",c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1,91769.0,0.1,BBB+,"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,,1,2208
+B3DB_classification_622,dehydroevodiamine,"21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,15,17,19-octaen-14-one",CN1C2=C3N=c4ccccc4=C3CCN2C(=O)c2ccccc21,9817839.0,0.11,BBB+,"InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3",,R20|,training,,1,2208
+B3DB_classification_631,propyl acetate ,propyl acetate,CCCOC(C)=O,7997.0,0.12,BBB+,"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,,1,2208
+B3DB_classification_633,(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,BBB+,"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,,1,2208
+B3DB_classification_638,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)ccc2o1,11545677.0,0.13,BBB+,"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,,1,2208
+B3DB_classification_639,declopramide,4-amino-3-chloro-n-[2-(diethylamino)ethyl]benzamide,CCN(CC)CCNC(=O)c1ccc(N)c(Cl)c1,70177.0,0.14,BBB+,"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,,1,2208
+B3DB_classification_643,"2,4-dichlorophenoxyacetic acid","2-(2,4-dichlorophenoxy)acetic acid",O=C(O)COc1ccc(Cl)cc1Cl,1486.0,0.15,BBB+,"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,,1,2208
+B3DB_classification_644,lactic acid,2-hydroxypropanoic acid,CC(O)C(=O)O,612.0,0.16,BBB+,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)",,R47|,training,,1,2208
+B3DB_classification_645,"1,2,4-trimethylbenzene","1,2,4-trimethylbenzene",Cc1ccc(C)c(C)c1,7247.0,0.16,BBB+,"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,,1,2208
+B3DB_classification_651,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,BBB+,"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,,1,2208
+B3DB_classification_652,minozac free base,4-methyl-6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine,Cc1cc(-c2ccccc2)nnc1N1CCN(c2ncccn2)CC1,11515480.0,0.18,BBB+,"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,,1,2208
+B3DB_classification_656,5-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,6473.0,0.19,BBB+,"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,,1,2208
+B3DB_classification_661,thioridazine,10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,5452.0,0.2,BBB+,"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,,1,2208
+B3DB_classification_663,sulforidazine,10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfonylphenothiazine,CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21,31765.0,0.2,BBB+,"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,,1,2208
+B3DB_classification_664,ethylbenzene,ethylbenzene,CCc1ccccc1,7500.0,0.2,BBB+,"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,,1,2208
+B3DB_classification_665,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,5193.0,0.2,BBB+,"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,,1,2208
+B3DB_classification_666,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,31143.0,0.2,BBB+,"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,,1,2208
+B3DB_classification_667,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,BBB+,"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,,1,2208
+B3DB_classification_668,1-pentanol,pentan-1-ol,CCCCCO,6276.0,0.2,BBB+,"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,,1,2208
+B3DB_classification_676,m-xylene,"1,3-xylene",Cc1cccc(C)c1,7929.0,0.2,BBB+,"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,,1,2208
+B3DB_classification_678,talsupram,"3-(3,3-dimethyl-1-phenyl-2-benzothiophen-1-yl)-n-methylpropan-1-amine",CNCCCC1(c2ccccc2)SC(C)(C)c2ccccc21,33014.0,0.22,BBB+,"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,,1,2208
+B3DB_classification_680,"b-066, skb-42","n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,3-benzoxazol-2-amine",c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3o2)c1,14022499.0,0.22,BBB+,"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,,1,2208
+B3DB_classification_681,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)CC1C1OC12,5184.0,0.23,BBB+,"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,,1,2208
+B3DB_classification_682,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)CC1C1OC12,24211936.0,0.23,BBB+,"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,,1,2208
+B3DB_classification_683,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,BBB+,"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,,1,2208
+B3DB_classification_684,5d,"(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,BBB+,"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,,1,2208
+B3DB_classification_689,5-octyl-5-ethyl barbituric acid,"5-ethyl-5-octyl-1,3-diazinane-2,4,6-trione",CCCCCCCCC1(CC)C(=O)NC(=O)NC1=O,13755681.0,0.24,BBB+,"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,,1,2208
+B3DB_classification_691,10-{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,BBB+,"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,,1,2208
+B3DB_classification_694,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)cc1,5265.0,0.26,BBB+,"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,,1,2208
+B3DB_classification_699,ethyl 4-aminobenzoate (benzocaine),ethyl 4-aminobenzoate,CCOC(=O)c1ccc(N)cc1,2337.0,0.27,BBB+,"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,,1,2208
+B3DB_classification_702,toliprolol,1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol,Cc1cccc(OCC(O)CNC(C)C)c1,18047.0,0.28,BBB+,"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,,1,2208
+B3DB_classification_703,butyl acetate,butyl acetate,CCCCOC(C)=O,31272.0,0.28,BBB+,"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,,1,2208
+B3DB_classification_718,34933-06-7,"[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,BBB+,"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,,1,2208
+B3DB_classification_719,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,BBB+,"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,,1,2208
+B3DB_classification_720,minaprine,4-methyl-n-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,4199.0,0.3,BBB+,"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,,1,2208
+B3DB_classification_723,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,BBB+,"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,,1,2208
+B3DB_classification_728,22316-47-8,"7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione",CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,2789.0,0.3,BBB+,"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,,1,2208
+B3DB_classification_735,antihistamine-1,1-[(4-fluorophenyl)methyl]-2-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]benzimidazole,Cc1cnn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1,45272895.0,0.32,BBB+,"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,,1,2208
+B3DB_classification_736,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,BBB+,"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,,1,2208
+B3DB_classification_742,lidocaine,"2-(diethylamino)-n-(2,6-dimethylphenyl)acetamide",CCN(CC)CC(=O)Nc1c(C)cccc1C,3676.0,0.34,BBB+,"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,,1,2208
+B3DB_classification_748,5-hexyl-5-ethyl barbituric acid,"5-ethyl-5-hexyl-1,3-diazinane-2,4,6-trione",CCCCCCC1(CC)C(=O)NC(=O)NC1=O,8942.0,0.36,BBB+,"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,,1,2208
+B3DB_classification_752,chembl1935441,(2r)-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]morpholine,Cc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1,57395287.0,0.36,BBB+,"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,,1,2208
+B3DB_classification_758,bunitrolol,2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile,CC(C)(C)NCC(O)COc1ccccc1C#N,2473.0,0.38,BBB+,"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,,1,2208
+B3DB_classification_762,betaxolol,1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,2369.0,0.39,BBB+,"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,,1,2208
+B3DB_classification_764,128915-56-0,"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)C1CNCC1c1ccccc1O2,14577084.0,0.39,BBB+,"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,,1,2208
+B3DB_classification_765,128915-56-0,"(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,BBB+,"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,,1,2208
+B3DB_classification_767,org-30526,,Cc1cccc2c1Oc1ccccc1C1(O)CNCC21,,0.39,BBB+,"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,,1,2208
+B3DB_classification_768,"b-106, org30526",,Clc1ccc2c(c1)C1CCNCC1c1ccccc1O2,,0.39,BBB+,"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,,1,2208
+B3DB_classification_769,chembl1935437,1-[(4-fluorophenyl)methyl]-2-[(3r)-piperidin-3-yl]benzimidazole,Fc1ccc(Cn2c([C@@H]3CCCNC3)nc3ccccc32)cc1,57404030.0,0.39,BBB+,"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,,1,2208
+B3DB_classification_770,(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,BBB+,"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,,1,2208
+B3DB_classification_772,desmethylclobazam;          norclobazam; nordiazepam,"7-chloro-5-phenyl-1h-1,5-benzodiazepine-2,4-dione",O=C1CC(=O)N(c2ccccc2)c2cc(Cl)ccc2N1,89657.0,0.4,BBB+,"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,,1,2208
+B3DB_classification_773,hydroxyzine,2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,3658.0,0.4,BBB+,"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,,1,2208
+B3DB_classification_775,toluene,toluene,Cc1ccccc1,1140.0,0.4,BBB+,"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,,1,2208
+B3DB_classification_776,p-xylene ,"1,4-xylene",Cc1ccc(C)cc1,7809.0,0.4,BBB+,"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,,1,2208
+B3DB_classification_777,midazolam,"8-chloro-6-(2-fluorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepine",Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,4192.0,0.4,BBB+,"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,,1,2208
+B3DB_classification_779,xylene,"1,2-xylene",Cc1ccccc1C,7237.0,0.4,BBB+,"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,,1,2208
+B3DB_classification_780,isopropyl acetate,propan-2-yl acetate,CC(=O)OC(C)C,7915.0,0.4,BBB+,"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,,1,2208
+B3DB_classification_784,pentyl acetate,pentyl acetate,CCCCCOC(C)=O,12348.0,0.4,BBB+,"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,,1,2208
+B3DB_classification_792,butyl 4-aminobenzoate (butamben),butyl 4-aminobenzoate,CCCCOC(=O)c1ccc(N)cc1,2482.0,0.42,BBB+,"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,,1,2208
+B3DB_classification_796,3-[(2-phenylethyl)amino]propanenitrile,3-(2-phenylethylamino)propanenitrile,N#CCCNCCc1ccccc1,3155309.0,0.42,BBB+,"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,,1,2208
+B3DB_classification_797,tert-butylbenzene,tert-butylbenzene,CC(C)(C)c1ccccc1,7366.0,0.43,BBB+,"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,,1,2208
+B3DB_classification_800,chembl1095819,1-[(4-fluorophenyl)methyl]-2-[(3r)-1-methylpiperidin-3-yl]benzimidazole,CN1CCC[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1,46888857.0,0.43,BBB+,"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,,1,2208
+B3DB_classification_801,lorazepam,"7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,3958.0,0.44,BBB+,"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,,1,2208
+B3DB_classification_803,chebi: 338961,"n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,3-thiazol-2-amine",c1cc(CN2CCCCC2)cc(OCCCNc2nccs2)c1,14022497.0,0.44,BBB+,"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,,1,2208
+B3DB_classification_804,isobutyl acetate,2-methylpropyl acetate,CC(=O)OCC(C)C,8038.0,0.45,BBB+,"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,,1,2208
+B3DB_classification_806,propoxyphene,"[(3r)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate",CCC(=O)OC(Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,25137868.0,0.46,BBB+,"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,,1,2208
+B3DB_classification_807,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,119146.0,0.46,BBB+,"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,,1,2208
+B3DB_classification_815,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,BBB+,"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,,1,2208
+B3DB_classification_816,chembl193400,5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindole,O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N3CCNCC3)c(Cl)ccc21,9822810.0,0.48,BBB+,"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,,1,2208
+B3DB_classification_820,diazepam,"7-chloro-1-methyl-5-phenyl-3h-1,4-benzodiazepin-2-one",CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,3016.0,0.5,BBB+,"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,,1,2208
+B3DB_classification_823,mepyramine (pyrilamine),"n'-[(4-methoxyphenyl)methyl]-n,n-dimethyl-n'-pyridin-2-ylethane-1,2-diamine",COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,4992.0,0.5,BBB+,"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,,1,2208
+B3DB_classification_824,chembl351067,"6-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1CN=C(c2ccccc2)c2c(Cl)cccc2N1,14590445.0,0.5,BBB+,"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,,1,2208
+B3DB_classification_825,1088-11-5,"7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,2997.0,0.5,BBB+,"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,,1,2208
+B3DB_classification_827,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,BBB+,"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,,1,2208
+B3DB_classification_828,nonane,nonane,CCCCCCCCC,8141.0,0.52,BBB+,"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,,1,2208
+B3DB_classification_829,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)CCNCC21,22154175.0,0.52,BBB+,"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,,1,2208
+B3DB_classification_832,1977-15-7,"11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol",CNCCCN1c2ccccc2CCc2cc(O)ccc21,121249.0,0.53,BBB+,"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,,1,2208
+B3DB_classification_835,propyl-4-aminobenzoate,propyl 4-aminobenzoate,CCCOC(=O)c1ccc(N)cc1,7174.0,0.55,BBB+,"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,,1,2208
+B3DB_classification_837,isopentylacetate ,3-methylbutyl acetate,CC(=O)OCCC(C)C,31276.0,0.55,BBB+,"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,,1,2208
+B3DB_classification_844,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,BBB+,"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,,1,2208
+B3DB_classification_846,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)C2,5311096.0,0.56,BBB+,"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,,1,2208
+B3DB_classification_848,selegiline,(2r)-n-methyl-1-phenyl-n-prop-2-ynylpropan-2-amine,C#CCN(C)[C@H](C)Cc1ccccc1,26757.0,0.57,BBB+,"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,,1,2208
+B3DB_classification_850,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)c2c1,11531010.0,0.57,BBB+,"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,,1,2208
+B3DB_classification_852,triazolam,,Cc1nnc2n1C1CCC(Cl)CC1C(c1ccccc1Cl)=NC2,,0.57,BBB+,"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,,1,2208
+B3DB_classification_855,(s)-flurocarazolol,(2s)-1-(9h-carbazol-4-yloxy)-3-(1-fluoropropan-2-ylamino)propan-2-ol,CC(CF)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12,10358392.0,0.58,BBB+,"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,,1,2208
+B3DB_classification_859,fentanyl,n-phenyl-n-[1-(2-phenylethyl)piperidin-4-yl]propanamide,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,3345.0,0.6,BBB+,"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,,1,2208
+B3DB_classification_861,604-75-1,"7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,4616.0,0.6,BBB+,"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,,1,2208
+B3DB_classification_862,desmonomethylpromazine,n-methyl-3-phenothiazin-10-ylpropan-1-amine,CNCCCN1c2ccccc2Sc2ccccc21,28315.0,0.6,BBB+,"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,,1,2208
+B3DB_classification_863,cocaine,methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate,COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C,2826.0,0.6,BBB+,"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,,1,2208
+B3DB_classification_866,77-lh-28-1,"1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one",CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1,10236758.0,0.6,BBB+,"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,,1,2208
+B3DB_classification_867,schembl12684742,n-(2-aminophenyl)-4-[(dimethylamino)methyl]benzamide,CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1,53245487.0,0.6,BBB+,"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,,1,2208
+B3DB_classification_868,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,5760.0,0.6,BBB+,"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,,1,2208
+B3DB_classification_870,amoxapine,"8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine",Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,2170.0,0.6,BBB+,"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,,1,2208
+B3DB_classification_872,1-(2-pyrimidinyl)-piperazine,2-piperazin-1-ylpyrimidine,c1cnc(N2CCNCC2)nc1,88747.0,0.6,BBB+,"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,,1,2208
+B3DB_classification_874,oxazepam,,CC1=NC(O)C(=O)Nc2ccc(Cl)cc21,,0.61,BBB+,"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,,1,2208
+B3DB_classification_876,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,BBB+,"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,,1,2208
+B3DB_classification_878,venlafaxine,1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,5656.0,0.62,BBB+,"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,,1,2208
+B3DB_classification_880,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,BBB+,"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,,1,2208
+B3DB_classification_881,mefloquine,"[2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol",OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,4046.0,0.63,BBB+,"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,,1,2208
+B3DB_classification_883,doxylamine,"n,n-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine",CN(C)CCOC(C)(c1ccccc1)c1ccccn1,3162.0,0.64,BBB+,"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,,1,2208
+B3DB_classification_884,upcmld-dp067,1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol,CC(C)NCC(O)COc1cccc2ccccc12,4946.0,0.64,BBB+,"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,,1,2208
+B3DB_classification_885,doxylamine,"n,n-dimethyl-2-[(1s)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine",CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1,25271652.0,0.64,BBB+,"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,,1,2208
+B3DB_classification_889,decane,decane,CCCCCCCCCC,15600.0,0.67,BBB+,"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,,1,2208
+B3DB_classification_892,octane,octane,CCCCCCCC,356.0,0.69,BBB+,"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,,1,2208
+B3DB_classification_893,chembl142149,n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine,c1ccc(NCCCOc2cccc(CN3CCCCC3)c2)nc1,10019237.0,0.69,BBB+,"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,,1,2208
+B3DB_classification_896,28911-01-5,"8-chloro-6-(2-chlorophenyl)-1-methyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine",Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,5556.0,0.7,BBB+,"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,,1,2208
+B3DB_classification_899,perphenazine,2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,4748.0,0.7,BBB+,"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,,1,2208
+B3DB_classification_900,quetiapine,"2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol",OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,5002.0,0.7,BBB+,"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,,1,2208
+B3DB_classification_902,fluoxetine,n-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,3386.0,0.72,BBB+,"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,,1,2208
+B3DB_classification_903,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,BBB+,"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,,1,2208
+B3DB_classification_904,1-octene,oct-1-ene,C=CCCCCCC,8125.0,0.74,BBB+,"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,,1,2208
+B3DB_classification_905,"n-hexyl-2,2-diphenylacetamide","n-hexyl-2,2-diphenylacetamide",CCCCCCNC(=O)C(c1ccccc1)c1ccccc1,4080062.0,0.74,BBB+,"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,,1,2208
+B3DB_classification_906,jhw 007,,CCCCN1C2CC[C@@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2,,0.74,BBB+,"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,,1,2208
+B3DB_classification_908,climazolam,"8-chloro-6-(2-chlorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepine",Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,68790.0,0.74,BBB+,"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,,1,2208
+B3DB_classification_910,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,BBB+,"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,1,2208
+B3DB_classification_911,northioridazine,2-methylsulfanyl-10-(2-piperidin-3-ylethyl)phenothiazine,CSc1ccc2c(c1)N(CCC1CCCNC1)c1ccccc1S2,114376.0,0.75,BBB+,"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,,1,2208
+B3DB_classification_912,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)c1ccccc1,3955.0,0.77,BBB+,"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,,1,2208
+B3DB_classification_913,,,CN(C)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1,,0.77,BBB+,"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,,1,2208
+B3DB_classification_915,9b,(2r)-2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]morpholine,Fc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1,57402315.0,0.77,BBB+,"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,,1,2208
+B3DB_classification_916,olanzapine,"2-methyl-4-(4-methylpiperazin-1-yl)-5h-thieno[3,2-c][1,5]benzodiazepine",Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1,135398745.0,0.78,BBB+,"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,,1,2208
+B3DB_classification_919,piperazinederivatives 12,n-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1,3038495.0,0.78,BBB+,"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,,1,2208
+B3DB_classification_923,olanzapine,"2-methyl-4-(4-methylpiperazin-1-yl)-10h-thieno[2,3-b][1,5]benzodiazepine",Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,135398745.0,0.8,BBB+,"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,,1,2208
+B3DB_classification_924,heptane,heptane,CCCCCCC,8900.0,0.8,BBB+,"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,,1,2208
+B3DB_classification_925,pentane,pentane,CCCCC,8003.0,0.8,BBB+,"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,,1,2208
+B3DB_classification_926,n-hexane,hexane,CCCCCC,8058.0,0.8,BBB+,"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,,1,2208
+B3DB_classification_927,northioridazine,2-methylsulfanyl-10-(2-piperidin-2-ylethyl)phenothiazine,CSc1ccc2c(c1)N(CCC1CCCCN1)c1ccccc1S2,558813.0,0.8,BBB+,"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,,1,2208
+B3DB_classification_928,loxapine,"8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine",CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1,3964.0,0.8,BBB+,"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,,1,2208
+B3DB_classification_929,imipramine,"3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n,n-dimethylpropan-1-amine",CN(C)CCCN1c2ccccc2CCc2ccccc21,3696.0,0.8,BBB+,"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,,1,2208
+B3DB_classification_934,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)CC21,9860946.0,0.82,BBB+,"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,,1,2208
+B3DB_classification_935,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]21,166560.0,0.82,BBB+,"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,,1,2208
+B3DB_classification_936,butaperazine,1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one,CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,12598.0,0.83,BBB+,"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,,1,2208
+B3DB_classification_937,melperone,1-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)butan-1-one,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,15387.0,0.83,BBB+,"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,,1,2208
+B3DB_classification_938,s113 amitryptalline,,CN(C)CCCN1c2ccccc2CCC2CCCCCC21,,0.83,BBB+,"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,,1,2208
+B3DB_classification_939,zinc1677753,"3-(9h-acridin-10-yl)-n,n-dimethylpropan-1-amine",CN(C)CCCN1c2ccccc2Cc2ccccc21,240090.0,0.83,BBB+,"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,,1,2208
+B3DB_classification_940,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)c2c1,11653882.0,0.83,BBB+,"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,,1,2208
+B3DB_classification_941,meperidine,ethyl 1-methyl-4-phenylpiperidine-4-carboxylate,CCOC(=O)C1(c2ccccc2)CCN(C)CC1,4058.0,0.85,BBB+,"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,,1,2208
+B3DB_classification_942,biperiden,1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,2381.0,0.85,BBB+,"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,,1,2208
+B3DB_classification_945,1-nonene,non-1-ene,C=CCCCCCCC,31285.0,0.86,BBB+,"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,,1,2208
+B3DB_classification_946,2-methyl heptane,2-methylhexane,CCCCC(C)C,11582.0,0.86,BBB+,"InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3",,R3|R38|R41|R2|R2|R8|R27|,training,,1,2208
+B3DB_classification_947,2-methylheptane,2-methylheptane,CCCCCC(C)C,11594.0,0.86,BBB+,"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,,1,2208
+B3DB_classification_949,105601-20-5,[3-[1-(dimethylamino)ethyl]phenyl] n-ethyl-n-methylcarbamate,CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1,5077.0,0.88,BBB+,"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,,1,2208
+B3DB_classification_950,rivastigmine,[3-[(1s)-1-(dimethylamino)ethyl]phenyl] n-ethyl-n-methylcarbamate,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,77991.0,0.88,BBB+,"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,,1,2208
+B3DB_classification_951,schembl18653512,n-(2-amino-5-phenylphenyl)-4-[(dimethylamino)methyl]benzamide,CN(C)Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1,53245431.0,0.88,BBB+,"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,,1,2208
+B3DB_classification_952,methylphenidate,methyl 2-phenyl-2-piperidin-2-ylacetate,COC(=O)C(c1ccccc1)C1CCCCN1,4158.0,0.88,BBB+,"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,,1,2208
+B3DB_classification_956,chembl1935446,(2r)-2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]thiomorpholine,Fc1ccc(Cn2c([C@H]3CNCCS3)nc3ccccc32)cc1,57397056.0,0.89,BBB+,"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,,1,2208
+B3DB_classification_957,methadone,"6-(dimethylamino)-4,4-diphenylheptan-3-one",CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,4095.0,0.9,BBB+,"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,,1,2208
+B3DB_classification_958,50-48-6,"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=C1c2ccccc2CCc2ccccc21,2160.0,0.9,BBB+,"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,,1,2208
+B3DB_classification_959,3-methylhexane (2- ethylpentane),3-methylhexane,CCCC(C)CC,11507.0,0.9,BBB+,"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,,1,2208
+B3DB_classification_963,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,BBB+,"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,,1,2208
+B3DB_classification_964,(-)-3-methylhexane,(3r)-3-methylhexane,CCC[C@H](C)CC,13800357.0,0.9,BBB+,"InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3/t7-/m1/s1",,R48|,training,,1,2208
+B3DB_classification_965,metoclopramide,4-amino-5-chloro-n-[2-(diethylamino)ethyl]-2-methoxybenzamide,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,4168.0,0.9,BBB+,"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,,1,2208
+B3DB_classification_966,methamphetamine (pervertin),n-methyl-1-phenylpropan-2-amine,CNC(C)Cc1ccccc1,1206.0,0.9,BBB+,"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,,1,2208
+B3DB_classification_968,"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,BBB+,"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,,1,2208
+B3DB_classification_969,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,9890390.0,0.91,BBB+,"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,,1,2208
+B3DB_classification_970,s123,"2-[4-[(z)-1,2-diphenylbut-1-enyl]phenoxy]-n,n-dimethylethanamine",CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,2733526.0,0.92,BBB+,"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,,1,2208
+B3DB_classification_971,(e)-tamoxifen,"2-[4-[(e)-1,2-diphenylbut-1-enyl]phenoxy]-n,n-dimethylethanamine",CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,3032583.0,0.92,BBB+,"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,,1,2208
+B3DB_classification_972,"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)c1ccccc1,5376.0,0.92,BBB+,"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,,1,2208
+B3DB_classification_974,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,BBB+,"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,,1,2208
+B3DB_classification_976,amphetamine,1-phenylpropan-2-amine,CC(N)Cc1ccccc1,3007.0,0.93,BBB+,"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,,1,2208
+B3DB_classification_977,methamphetamine,(2s)-n-methyl-1-phenylpropan-2-amine,CN[C@@H](C)Cc1ccccc1,10836.0,0.96,BBB+,"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,,1,2208
+B3DB_classification_978,1-decene,dec-1-ene,C=CCCCCCCCC,13381.0,0.96,BBB+,"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,,1,2208
+B3DB_classification_981,2095-17-2,3-(2-chlorophenothiazin-10-yl)propan-1-amine,NCCCN1c2ccccc2Sc2ccc(Cl)cc21,74981.0,0.97,BBB+,"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,,1,2208
+B3DB_classification_982,2-methyl nonane,2-methyloctane,CCCCCCC(C)C,18591.0,0.98,BBB+,"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,,1,2208
+B3DB_classification_984,"4-iodo-alpha,alpha'- dipiperidino-m-xylene",1-[[2-iodo-5-(piperidin-1-ylmethyl)phenyl]methyl]piperidine,Ic1ccc(CN2CCCCC2)cc1CN1CCCCC1,12780299.0,0.98,BBB+,"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,,1,2208
+B3DB_classification_986,citalopram,1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3h-2-benzofuran-5-carbonitrile,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,2771.0,0.99,BBB+,"InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3",,R42|R18|R26|R27|R2|R2|R20|R25|R27|R46|,training,,1,2208
+B3DB_classification_987,trimipramine,"3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n,n,2-trimethylpropan-1-amine",CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,5584.0,0.99,BBB+,"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,,1,2208
+B3DB_classification_990,2-methylpentane (isohexane),2-methylpentane,CCCC(C)C,7892.0,1.0,BBB+,"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,,1,2208
+B3DB_classification_991,tertbutylchlorambucil,tert-butyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate,CC(C)(C)OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1,83909.0,1.0,BBB+,"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,,1,2208
+B3DB_classification_993,3-methylpentane,3-methylpentane,CCC(C)CC,7282.0,1.0,BBB+,"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,,1,2208
+B3DB_classification_994,doxepin,"(3e)-3-(6h-benzo[c][1]benzoxepin-11-ylidene)-n,n-dimethylpropan-1-amine",CN(C)CC/C=C1\c2ccccc2COc2ccccc21,667477.0,1.0,BBB+,"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,,1,2208
+B3DB_classification_995,doxepin,"3-(6h-benzo[c][1]benzoxepin-11-ylidene)-n,n-dimethylpropan-1-amine",CN(C)CCC=C1c2ccccc2COc2ccccc21,3158.0,1.0,BBB+,"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,,1,2208
+B3DB_classification_997,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,BBB+,"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,,1,2208
+B3DB_classification_1001,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)cc3C2C1,9903970.0,1.03,BBB+,"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,,1,2208
+B3DB_classification_1002,"b-102, asenapine, org5222",,CN1CCC2(O)c3ccccc3Oc3ccc(Cl)cc3C2C1,,1.03,BBB+,"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,,1,2208
+B3DB_classification_1003,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,BBB+,"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,,1,2208
+B3DB_classification_1004,nortriptyline,"n-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine",CNCCC=C1c2ccccc2CCc2ccccc21,4543.0,1.04,BBB+,"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,,1,2208
+B3DB_classification_1006,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,BBB+,"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,,1,2208
+B3DB_classification_1007,2-methylnonane,2-methylnonane,CCCCCCCC(C)C,13379.0,1.05,BBB+,"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,,1,2208
+B3DB_classification_1008,50-53-3,3-(2-chlorophenothiazin-10-yl)propyl-dimethylazanium,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,2726.0,1.06,BBB+,"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,,1,2208
+B3DB_classification_1009,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=Cc2ccccc21,2895.0,1.06,BBB+,"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,,1,2208
+B3DB_classification_1010,7-k06,,CN1CCC2c3cc(Cl)ccc3Oc3ccccc3C2C1,,1.06,BBB+,"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,,1,2208
+B3DB_classification_1012,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,BBB+,"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,,1,2208
+B3DB_classification_1016,desmethyldesipramine,"3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-amine",NCCCN1c2ccccc2CCc2ccccc21,159642.0,1.1,BBB+,"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,,1,2208
+B3DB_classification_1017,astemizole,1-[(4-fluorophenyl)methyl]-n-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,2247.0,1.1,BBB+,"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,,1,2208
+B3DB_classification_1026,metoprolol,1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol,COCCc1ccc(OCC(O)CNC(C)C)cc1,4171.0,1.15,BBB+,"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,,1,2208
+B3DB_classification_1027,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,BBB+,"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,,1,2208
+B3DB_classification_1028,2qju,"3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylazanium",CNCCCN1c2ccccc2CCc2ccccc21,2995.0,1.2,BBB+,"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,,1,2208
+B3DB_classification_1029,9-c17,"n,n'-bis(3-ethylphenyl)ethanimidamide",CCc1cccc(N=C(C)Nc2cccc(CC)c2)c1,19427054.0,1.2,BBB+,"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,,1,2208
+B3DB_classification_1030,promazine,"n,n-dimethyl-3-phenothiazin-10-ylpropan-1-amine",CN(C)CCCN1c2ccccc2Sc2ccccc21,4926.0,1.23,BBB+,"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,,1,2208
+B3DB_classification_1031,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,BBB+,"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,,1,2208
+B3DB_classification_1034,diphenhydramine,"2-benzhydryloxy-n,n-dimethylethanamine",CN(C)CCOC(c1ccccc1)c1ccccc1,3100.0,1.3,BBB+,"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,,1,2208
+B3DB_classification_1035,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)cc1,3559.0,1.3,BBB+,"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,,1,2208
+B3DB_classification_1036,promethazine,"n,n-dimethyl-1-phenothiazin-10-ylpropan-2-amine",CC(CN1c2ccccc2Sc2ccccc21)N(C)C,4927.0,1.3,BBB+,"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,,1,2208
+B3DB_classification_1037,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)c1ccccc12,4011.0,1.3,BBB+,"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,,1,2208
+B3DB_classification_1038,trihexyphenidyl,1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,5572.0,1.32,BBB+,"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,,1,2208
+B3DB_classification_1039,nor-1-chlorpromazine,3-(1-chlorophenothiazin-10-yl)-n-methylpropan-1-amine,CNCCCN1c2ccccc2Sc2cccc(Cl)c21,154294793.0,1.37,BBB+,"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,,1,2208
+B3DB_classification_1044,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)cc1,2448.0,1.38,BBB+,"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,,1,2208
+B3DB_classification_1045,bromperidol,,O=C(CCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,,1.38,BBB+,"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,,1,2208
+B3DB_classification_1046,1225-64-5,3-(2-chlorophenothiazin-10-yl)-n-methylpropan-1-amine,CNCCCN1c2ccccc2Sc2ccc(Cl)cc21,62875.0,1.4,BBB+,"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,,1,2208
+B3DB_classification_1047,117-89-5,"10-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(trifluoromethyl)phenothiazine",CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,5566.0,1.4,BBB+,"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,,1,2208
+B3DB_classification_1048,bupropion (zyban),2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,444.0,1.4,BBB+,"InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3",,R2|R2|R4|R8|R21|R25|R27|R27|R43|R46|R47|R40|,training,,1,2208
+B3DB_classification_1049,chembl4248308,10-[3-(4-methylpiperidin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine,CC1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,21440942.0,1.44,BBB+,"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,,1,2208
+B3DB_classification_1050,trifluopromazine,"n,n-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine",CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,5568.0,1.44,BBB+,"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,,1,2208
+B3DB_classification_1051,-,,CN1CCN(CCCN2c3ccccc3Sc3cccc(C(F)(F)F)c32)CC1,,1.44,BBB+,"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,,1,2208
+B3DB_classification_1052,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,BBB+,"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,,1,2208
+B3DB_classification_1053,fluphenazine,2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,3372.0,1.5,BBB+,"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,,1,2208
+B3DB_classification_1054,chlorpheniramine,"3-(4-chlorophenyl)-n,n-dimethyl-3-pyridin-2-ylpropan-1-amine",CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,2725.0,1.53,BBB+,"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,,1,2208
+B3DB_classification_1057,chebi: 568657,1-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine,FC(F)(F)c1ccc(N2CCNCC2)nc1Cl,9796408.0,1.64,BBB+,"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,,1,2208
+B3DB_classification_1062,carfimate,1-phenylprop-2-ynyl carbamate,C#CC(OC(N)=O)c1ccccc1,19111.0,,BBB+,"InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1065,clorgiline,"3-(2,4-dichlorophenoxy)-n-methyl-n-prop-2-ynylpropan-1-amine",C#CCN(C)CCCOc1ccc(Cl)cc1Cl,4380.0,,BBB+,"InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1066,pargyline,n-benzyl-n-methylprop-2-yn-1-amine,C#CCN(C)Cc1ccccc1,4688.0,,BBB+,"InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1067,pinazepam,"7-chloro-5-phenyl-1-prop-2-ynyl-3h-1,4-benzodiazepin-2-one",C#CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,40391.0,,BBB+,"InChI=1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1073,fursultiamine,n-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(e)-5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide,C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N,3002119.0,,BBB+,"InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+",-1.0,R1|R6|R27|R30|,training,,1,2208
+B3DB_classification_1074,bisbentiamine,[(e)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(e)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate,C/C(=C(/CCOC(=O)c1ccccc1)SS/C(CCOC(=O)c1ccccc1)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,3034022.0,,BBB+,"InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+",-1.0,R1|R13|R6|R24|R27|R30|,training,,1,2208
+B3DB_classification_1075,bentiamine,[(z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate,C/C(=C(\CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,3036235.0,,BBB+,"InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18-",-1.0,R1|R13|R6|R27|R30|,training,,1,2208
+B3DB_classification_1076,benfotiamine,s-[(z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate,C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,3032771.0,,BBB+,"InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-",-1.0,R1|R13|R6|R27|R30|,training,,1,2208
+B3DB_classification_1077,spirilene,"8-[(z)-4-(4-fluorophenyl)pent-3-enyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one",C/C(=C/CCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,6436870.0,,BBB+,"InChI=1S/C24H28FN3O/c1-19(20-9-11-21(25)12-10-20)6-5-15-27-16-13-24(14-17-27)23(29)26-18-28(24)22-7-3-2-4-8-22/h2-4,6-12H,5,13-18H2,1H3,(H,26,29)/b19-6-",-1.0,R1|R13|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1078,cycotiamine,"n-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(1e)-1-(2-oxo-1,3-oxathian-4-ylidene)ethyl]formamide",C/C(=C1/CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,3034024.0,,BBB+,"InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8+",-1.0,R1|R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_1087,dinazafone,n-(2-benzoyl-4-chlorophenyl)-n-methyl-2-(2-methylprop-2-enylamino)acetamide,C=C(C)CNCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1,68903.0,,BBB+,"InChI=1S/C20H21ClN2O2/c1-14(2)12-22-13-19(24)23(3)18-10-9-16(21)11-17(18)20(25)15-7-5-4-6-8-15/h4-11,22H,1,12-13H2,2-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1089,etacrynicacid,"2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid",C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,3278.0,,BBB-,"InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)",-1.0,R1|R13|R19|R28|R9|R14|R23|R24|R27|R27|R30|R36|,training,,1,2208
+B3DB_classification_1098,enprazepine,"n,n-dimethyl-3-(11-methylidene-6h-benzo[c][1]benzazepin-5-yl)propan-1-amine",C=C1c2ccccc2CN(CCCN(C)C)c2ccccc21,208922.0,,BBB+,"InChI=1S/C20H24N2/c1-16-18-10-5-4-9-17(18)15-22(14-8-13-21(2)3)20-12-7-6-11-19(16)20/h4-7,9-12H,1,8,13-15H2,2-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1099,vigabatrin,4-aminohex-5-enoic acid,C=CC(N)CCC(=O)O,5665.0,,BBB+,"InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)",-1.0,R1|R7|R19|R6|R14|R23|R27|R27|R29|R30|R37|,training,,1,2208
+B3DB_classification_1100,vinylbital,"5-ethenyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione",C=CC1(C(C)CCC)C(=O)NC(=O)NC1=O,72135.0,,BBB+,"InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1105,valdetamide,"2,2-diethylpent-4-enamide",C=CCC(CC)(CC)C(N)=O,68845.0,,BBB+,"InChI=1S/C9H17NO/c1-4-7-9(5-2,6-3)8(10)11/h4H,1,5-7H2,2-3H3,(H2,10,11)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1106,aletamine (alfetamine),1-phenylpent-4-en-2-amine,C=CCC(N)Cc1ccccc1,20254.0,,BBB+,"InChI=1S/C11H15N/c1-2-6-11(12)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9,12H2",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1107,aprobarbital,"5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",C=CCC1(C(C)C)C(=O)NC(=O)NC1=O,6464.0,,BBB+,"InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1108,talbutal,"5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O,8275.0,,BBB+,"InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1109,thiamylal,"5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione",C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O,3032285.0,,BBB+,"InChI=1S/C12H18N2O2S/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)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1111,brallobarbital,"5-(2-bromoprop-2-enyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",C=CCC1(CC(=C)Br)C(=O)NC(=O)NC1=O,68416.0,,BBB+,"InChI=1S/C10H11BrN2O3/c1-3-4-10(5-6(2)11)7(14)12-9(16)13-8(10)15/h3H,1-2,4-5H2,(H2,12,13,14,15,16)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1112,nealbarbital,"5-(2,2-dimethylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",C=CCC1(CC(C)(C)C)C(=O)NC(=O)NC1=O,521716.0,,BBB+,"InChI=1S/C12H18N2O3/c1-5-6-12(7-11(2,3)4)8(15)13-10(17)14-9(12)16/h5H,1,6-7H2,2-4H3,(H2,13,14,15,16,17)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1113,butalbital,"5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O,2481.0,,BBB+,"InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1114,proxibarbal,"5-(2-hydroxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",C=CCC1(CC(C)O)C(=O)NC(=O)NC1=O,17336.0,,BBB+,"InChI=1S/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1119,alpiropride,4-amino-2-methoxy-5-(methylsulfamoyl)-n-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide,C=CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC,71253.0,,BBB+,"InChI=1S/C17H26N4O4S/c1-4-7-21-8-5-6-12(21)11-20-17(22)13-9-16(26(23,24)19-2)14(18)10-15(13)25-3/h4,9-10,12,19H,1,5-8,11,18H2,2-3H3,(H,20,22)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1120,veralipride,"2,3-dimethoxy-n-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-5-sulfamoylbenzamide",C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC,47979.0,,BBB+,"InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1124,uldazepam,"7-chloro-5-(2-chlorophenyl)-n-prop-2-enoxy-3h-1,4-benzodiazepin-2-amine",C=CCONC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1,34274.0,,BBB+,"InChI=1S/C18H15Cl2N3O/c1-2-9-24-23-17-11-21-18(13-5-3-4-6-15(13)20)14-10-12(19)7-8-16(14)22-17/h2-8,10H,1,9,11H2,(H,22,23)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1147,aceperone,n-[[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-phenylpiperidin-4-yl]methyl]acetamide,CC(=O)NCC1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,13122.0,,BBB+,"InChI=1S/C24H29FN2O2/c1-19(28)26-18-24(21-6-3-2-4-7-21)13-16-27(17-14-24)15-5-8-23(29)20-9-11-22(25)12-10-20/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,26,28)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1148,acaprazine,"n-[3-[4-(2,5-dichlorophenyl)piperazin-1-yl]propyl]acetamide",CC(=O)NCCCN1CCN(c2cc(Cl)ccc2Cl)CC1,176864.0,,BBB+,"InChI=1S/C15H21Cl2N3O/c1-12(21)18-5-2-6-19-7-9-20(10-8-19)15-11-13(16)3-4-14(15)17/h3-4,11H,2,5-10H2,1H3,(H,18,21)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1151,diphoxazide,"n'-acetyl-3-hydroxy-3,3-diphenylpropanehydrazide",CC(=O)NNC(=O)CC(O)(c1ccccc1)c1ccccc1,160415.0,,BBB+,"InChI=1S/C17H18N2O3/c1-13(20)18-19-16(21)12-17(22,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,22H,12H2,1H3,(H,18,20)(H,19,21)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1153,pidolacetamol,(4-acetamidophenyl) (2s)-5-oxopyrrolidine-2-carboxylate,CC(=O)Nc1ccc(OC(=O)[C@@H]2CCC(=O)N2)cc1,65920.0,,BBB+,"InChI=1S/C13H14N2O4/c1-8(16)14-9-2-4-10(5-3-9)19-13(18)11-6-7-12(17)15-11/h2-5,11H,6-7H2,1H3,(H,14,16)(H,15,17)/t11-/m0/s1",-1.0,R1|R13|R6|R24|R27|R30|,training,,1,2208
+B3DB_classification_1154,acetaminosalol,(4-acetamidophenyl) 2-hydroxybenzoate,CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,1984.0,,BBB+,"InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1155,butacetin,n-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetamide,CC(=O)Nc1ccc(OC(C)(C)C)cc1,16426.0,,BBB+,"InChI=1S/C12H17NO2/c1-9(14)13-10-5-7-11(8-6-10)15-12(2,3)4/h5-8H,1-4H3,(H,13,14)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1156,metacetamol,n-(3-hydroxyphenyl)acetamide,CC(=O)Nc1cccc(O)c1,12124.0,,BBB+,"InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1157,levofacetoperane,[phenyl(piperidin-2-yl)methyl] acetate,CC(=O)OC(c1ccccc1)C1CCCCN1,558526.0,,BBB+,"InChI=1S/C14H19NO2/c1-11(16)17-14(12-7-3-2-4-8-12)13-9-5-6-10-15-13/h2-4,7-8,13-15H,5-6,9-10H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1162,acefurtiamine,[(e)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-(furan-2-carbonylsulfanyl)pent-3-enyl] 2-acetyloxyacetate,CC(=O)OCC(=O)OCC/C(SC(=O)c1ccco1)=C(/C)N(C=O)Cc1cnc(C)nc1N,3037171.0,,BBB+,"InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)/b18-13+",-1.0,R1|R13|R6|R24|R27|R30|,training,,1,2208
+B3DB_classification_1185,diacetylthiamine,[(e)-3-acetylsulfanyl-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]pent-3-enyl] acetate,CC(=O)OCC/C(SC(C)=O)=C(/C)N(C=O)Cc1cnc(C)nc1N,5748361.0,,BBB+,"InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+",-1.0,R1|R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_1195,thiopropazate,2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate,CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,6762.0,,BBB+,"InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1215,cetophenicol/cetofenicol,"n-[1-(4-acetylphenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide",CC(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,312234.0,,BBB+,"InChI=1S/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20)",-1.0,R1|R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_1216,aceprometazine,1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]ethanone,CC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2,26035.0,,BBB+,"InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1217,acepromazine,1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone,CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,6077.0,,BBB+,"InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1218,piperacetazine,1-[10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]phenothiazin-2-yl]ethanone,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,19675.0,,BBB+,"InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1219,acetophenazine,1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,17676.0,,BBB+,"InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1220,metamfepramone,2-(dimethylamino)-1-phenylpropan-1-one,CC(C(=O)c1ccccc1)N(C)C,71872.0,,BBB+,"InChI=1S/C11H15NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9H,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1221,clomipramine,2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid,CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,65820.0,,BBB-,"InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)",-1.0,R1|R7|R13|R19|R28|R9|R24|R27|R27|R29|R30|R36|,training,,1,2208
+B3DB_classification_1222,pivagabine,"4-(2,2-dimethylpropanoylamino)butanoic acid",CC(C)(C)C(=O)NCCCC(=O)O,68888.0,,BBB+,"InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1223,pivoxazepam,"(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2,2-dimethylpropanoate",CC(C)(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,68722.0,,BBB+,"InChI=1S/C20H19ClN2O3/c1-20(2,3)19(25)26-18-17(24)22-15-10-9-13(21)11-14(15)16(23-18)12-7-5-4-6-8-12/h4-11,18H,1-3H3,(H,22,24)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1227,stiripentol,"(e)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol",CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2,5311454.0,,BBB+,"InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+",-1.0,R1|R7|R6|R14|R23|R27|R29|R30|,training,,1,2208
+B3DB_classification_1230,carbuterol,[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]urea,CC(C)(C)NCC(O)c1ccc(O)c(NC(N)=O)c1,36976.0,,BBB-,"InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1231,flerobuterol,2-(tert-butylamino)-1-(2-fluorophenyl)ethanol,CC(C)(C)NCC(O)c1ccccc1F,71254.0,,BBB+,"InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1233,efavirenz,4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,3191.0,,BBB-,"InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3",-1.0,R1|R7|R13|R19|R28|R9|R14|R24|R27|R27|R29|R30|R36|,training,,1,2208
+B3DB_classification_1234,terfenadine,1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,5405.0,,BBB-,"InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3",-1.0,R1|R7|R19|R19|R28|R6|R6|R27|R27|R29|R30|R34|R36|,training,,1,2208
+B3DB_classification_1235,buclizine,1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenylmethyl]piperazine,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,6729.0,,BBB+,"InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1236,hopantenic acid,"4-[[(2r)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid",CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)O,28281.0,,BBB+,"InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1",-1.0,R1|R24|R27|R30|,training,,1,2208
+B3DB_classification_1241,clofibric acid,2-(4-chlorophenoxy)-2-methylpropanoic acid,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,2797.0,,BBB-,"InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)",-1.0,R1|R7|R13|R27|R29|R30|,training,,1,2208
+B3DB_classification_1247,bromisoval,2-bromo-n-carbamoyl-3-methylbutanamide,CC(C)C(Br)C(=O)NC(N)=O,2447.0,,BBB+,"InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1259,pregabalin,(3s)-3-(aminomethyl)-5-methylhexanoic acid,CC(C)C[C@H](CN)CC(=O)O,5486971.0,,BBB+,"InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1",-1.0,R1|R6|R24|R27|R30|R37|,training,,1,2208
+B3DB_classification_1260,pramiracetam,n-[2-[di(propan-2-yl)amino]ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide,CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C,51712.0,,BBB+,"InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1264,carperone,[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] n-propan-2-ylcarbamate,CC(C)NC(=O)OC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,30429.0,,BBB+,"InChI=1S/C19H27FN2O3/c1-14(2)21-19(24)25-17-9-12-22(13-10-17)11-3-4-18(23)15-5-7-16(20)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,24)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1265,isoproterenol hydrochloride,"4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol",CC(C)NCC(O)c1ccc(O)c(O)c1,3779.0,,BBB-,"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3",-1.0,R1|R14|R27|R30|,training,,1,2208
+B3DB_classification_1266,iproclozide,2-(4-chlorophenoxy)-n'-propan-2-ylacetohydrazide,CC(C)NNC(=O)COc1ccc(Cl)cc1,19063.0,,BBB+,"InChI=1S/C11H15ClN2O2/c1-8(2)13-14-11(15)7-16-10-5-3-9(12)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,14,15)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1267,iproniazid,n'-propan-2-ylpyridine-4-carbohydrazide,CC(C)NNC(=O)c1ccncc1,3748.0,,BBB+,"InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)",-1.0,R1|R13|R19|R6|R24|R26|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1270,doxorubicin,n-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1h-indol-5-yl]methanesulfonamide,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,5625.0,,BBB-,"InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3",-1.0,R1|R13|R19|R28|R9|R14|R15|R23|R24|R27|R27|R30|R36|,training,,1,2208
+B3DB_classification_1272,mazapertine succinate,butanedioic acid;piperidin-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone,CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1,60820.0,,BBB+,"InChI=1S/C26H35N3O2/c1-21(2)31-25-12-5-4-11-24(25)28-17-15-27(16-18-28)20-22-9-8-10-23(19-22)26(30)29-13-6-3-7-14-29/h4-5,8-12,19,21H,3,6-7,13-18,20H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1276,enkephalin,(2s)-2-[[(2s)-2-[[2-[[(2r)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide,CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O,133134.0,,BBB-,"InChI=1S/C28H38N6O6/c1-16(2)24(25(30)37)34-28(40)22(14-18-7-5-4-6-8-18)33-23(36)15-31-26(38)17(3)32-27(39)21(29)13-19-9-11-20(35)12-10-19/h4-12,16-17,21-22,24,35H,13-15,29H2,1-3H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)/t17-,21+,22+,24+/m1/s1",-1.0,R1|R27|R30|,training,,1,2208
+B3DB_classification_1277,propantheline,methyl-di(propan-2-yl)-[2-(9h-xanthene-9-carbonyloxy)ethyl]azanium;bromide,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C,4934.0,,BBB-,"InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1",-1.0,R1|R13|R9|R23|R27|R27|R30|R36|,training,,1,2208
+B3DB_classification_1278,skb-f,(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate;bromide,CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,3746.0,,BBB-,"InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1",-1.0,R1|R13|R28|R27|R30|R36|,training,,1,2208
+B3DB_classification_1284,alozafone,n-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-[1-cyanopropan-2-yl(methyl)amino]-n-methylacetamide,CC(CC#N)N(C)CC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1F,172288.0,,BBB+,"InChI=1S/C21H21ClFN3O2/c1-14(10-11-24)25(2)13-20(27)26(3)19-9-8-15(22)12-17(19)21(28)16-6-4-5-7-18(16)23/h4-9,12,14H,10,13H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1286,butriptyline,"n,n,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine",CC(CC1c2ccccc2CCc2ccccc21)CN(C)C,21772.0,,BBB+,"InChI=1S/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1287,niaprazine,n-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]pyridine-3-carboxamide,CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cccnc1,71919.0,,BBB+,"InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1288,nylidrin,4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]phenol,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,4567.0,,BBB-,"InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3",-1.0,R1|R14|R27|R30|,training,,1,2208
+B3DB_classification_1289,oxomemazine,"3-(5,5-dioxophenothiazin-10-yl)-n,n,2-trimethylpropan-1-amine",CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21,19396.0,,BBB+,"InChI=1S/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1290,cyamemazine,10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile,CC(CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21,62865.0,,BBB+,"InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1291,trifluomeprazine,"n,n,2-trimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine",CC(CN(C)C)CN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,72136.0,,BBB+,"InChI=1S/C19H21F3N2S/c1-13(11-23(2)3)12-24-15-6-4-5-7-17(15)25-18-9-8-14(10-16(18)24)19(20,21)22/h4-10,13H,11-12H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1292,alimemazine,"n,n,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine",CC(CN(C)C)CN1c2ccccc2Sc2ccccc21,5574.0,,BBB+,"InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3",-1.0,R1|R19|R6|R14|R23|R26|R27|R27|R30|,training,,1,2208
+B3DB_classification_1293,mecloxamine,"2-[1-(4-chlorophenyl)-1-phenylethoxy]-n,n-dimethylpropan-1-amine",CC(CN(C)C)OC(C)(c1ccccc1)c1ccc(Cl)cc1,3045406.0,,BBB-,"InChI=1S/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1294,propizepine,"6-[2-(dimethylamino)propyl]-11h-pyrido[3,2-c][1,5]benzodiazepin-5-one",CC(CN1C(=O)c2cccnc2Nc2ccccc21)N(C)C,112029.0,,BBB+,"InChI=1S/C17H20N4O/c1-12(20(2)3)11-21-15-9-5-4-8-14(15)19-16-13(17(21)22)7-6-10-18-16/h4-10,12H,11H2,1-3H3,(H,18,19)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1295,dixyrazine,2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol,CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21,17182.0,,BBB+,"InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3",-1.0,R1|R27|R30|,training,,1,2208
+B3DB_classification_1298,phenoxybenzamine,n-benzyl-n-(2-chloroethyl)-1-phenoxypropan-2-amine,CC(COc1ccccc1)N(CCCl)Cc1ccccc1,4768.0,,BBB-,"InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3",-1.0,R1|R14|R23|R27|R30|,training,,1,2208
+B3DB_classification_1299,phenoxypropazine,1-phenoxypropan-2-ylhydrazine,CC(COc1ccccc1)NN,71467.0,,BBB+,"InChI=1S/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1300,gr94839_f,2-carbamoyloxypropyl(trimethyl)azanium;chloride,CC(C[N+](C)(C)C)OC(N)=O,2370.0,,BBB-,"InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1",-1.0,R1|R13|R28|R14|R23|R27|R30|R36|,training,,1,2208
+B3DB_classification_1301,fenoterol,"5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol",CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,3343.0,,BBB-,"InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3",-1.0,R1|R14|R27|R30|,training,,1,2208
+B3DB_classification_1302,remacemide,"2-amino-n-(1,2-diphenylpropan-2-yl)acetamide",CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1,60511.0,,BBB+,"InChI=1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)",-1.0,R1|R7|R13|R19|R6|R27|R27|R29|R30|,training,,1,2208
+B3DB_classification_1303,dimethylamphetamine,"n,n-dimethyl-1-phenylpropan-2-amine",CC(Cc1ccccc1)N(C)C,20006.0,,BBB+,"InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3",-1.0,R1|R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_1304,benzphetamine(benzfetamine),n-benzyl-n-methyl-1-phenylpropan-2-amine,CC(Cc1ccccc1)N(C)Cc1ccccc1,2341.0,,BBB+,"InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|,training,,1,2208
+B3DB_classification_1305,furfenorex,n-(furan-2-ylmethyl)-n-methyl-1-phenylpropan-2-amine,CC(Cc1ccccc1)N(C)Cc1ccco1,26762.0,,BBB+,"InChI=1S/C15H19NO/c1-13(11-14-7-4-3-5-8-14)16(2)12-15-9-6-10-17-15/h3-10,13H,11-12H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1306,amfetaminil,2-phenyl-2-(1-phenylpropan-2-ylamino)acetonitrile,CC(Cc1ccccc1)NC(C#N)c1ccccc1,28615.0,,BBB+,"InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1307,tixadil,1-phenyl-n-[2-(9h-thioxanthen-9-yl)ethyl]propan-2-amine,CC(Cc1ccccc1)NCCC1c2ccccc2Sc2ccccc21,178145.0,,BBB+,"InChI=1S/C24H25NS/c1-18(17-19-9-3-2-4-10-19)25-16-15-20-21-11-5-7-13-23(21)26-24-14-8-6-12-22(20)24/h2-14,18,20,25H,15-17H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1308,fenethylline,"1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;chloride",CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C,19527.0,,BBB+,"InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1309,pheniprazine,1-phenylpropan-2-ylhydrazine,CC(Cc1ccccc1)NN,5929.0,,BBB+,"InChI=1S/C9H14N2/c1-8(11-10)7-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1310,n-(1-phenylpropan-2-yl)hydroxylamine,n-(1-phenylpropan-2-yl)hydroxylamine,CC(Cc1ccccc1)NO,65546.0,,BBB-,"InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3",-1.0,R1|R27|R30|,training,,1,2208
+B3DB_classification_1311,oxifentorex,n-benzyl-n-methyl-1-phenylpropan-2-amine oxide,CC(Cc1ccccc1)[N+](C)([O-])Cc1ccccc1,176171.0,,BBB+,"InChI=1S/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1313,alaproclate,[1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate,CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1,2081.0,,BBB+,"InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1314,cafedrine,"7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione",CC(NCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(O)c1ccccc1,71740.0,,BBB+,"InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1315,mebanazine,1-phenylethylhydrazine,CC(NN)c1ccccc1,6179.0,,BBB+,"InChI=1S/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1316,benmoxin,n'-(1-phenylethyl)benzohydrazide,CC(NNC(=O)c1ccccc1)c1ccccc1,71671.0,,BBB+,"InChI=1S/C15H16N2O/c1-12(13-8-4-2-5-9-13)16-17-15(18)14-10-6-3-7-11-14/h2-12,16H,1H3,(H,17,18)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1317,proxyphylline,"7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione",CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,4977.0,,BBB+,"InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1318,pentabamate,(4-carbamoyloxy-3-methylpentan-2-yl) carbamate,CC(OC(N)=O)C(C)C(C)OC(N)=O,3047822.0,,BBB+,"InChI=1S/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1319,schembl11806329,n'-hydroxy-2-naphthalen-1-yloxypropanimidamide,CC(Oc1cccc2ccccc12)C(N)=NO,5746201.0,,BBB+,"InChI=1S/C13H14N2O2/c1-9(13(14)15-16)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3,(H2,14,15)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1323,vinbarbital,"5-ethyl-5-[(e)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione",CC/C=C(\C)C1(CC)C(=O)NC(=O)NC1=O,5284636.0,,BBB+,"InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)/b7-6+",-1.0,R1|R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_1326,zetidoline,"1-(3-chlorophenyl)-3-[2-(3,3-dimethylazetidin-1-yl)ethyl]imidazolidin-2-one",CC1(C)CN(CCN2CCN(c3cccc(Cl)c3)C2=O)C1,72155.0,,BBB+,"InChI=1S/C16H22ClN3O/c1-16(2)11-18(12-16)6-7-19-8-9-20(15(19)21)14-5-3-4-13(17)10-14/h3-5,10H,6-9,11-12H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1371,morsuximide,"3-methyl-1-(morpholin-4-ylmethyl)-3-phenylpyrrolidine-2,5-dione",CC1(c2ccccc2)CC(=O)N(CN2CCOCC2)C1=O,71165.0,,BBB+,"InChI=1S/C16H20N2O3/c1-16(13-5-3-2-4-6-13)11-14(19)18(15(16)20)12-17-7-9-21-10-8-17/h2-6H,7-12H2,1H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1387,ketazolam,"11-chloro-2,8-dimethyl-12b-phenyl-6h-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione",CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2(c2ccccc2)O1,33746.0,,BBB+,"InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3",-1.0,R1|R13|R19|R6|R14|R23|R27|R27|R30|,training,,1,2208
+B3DB_classification_1390,edaravone,5-methyl-2-phenyl-4h-pyrazol-3-one,CC1=NN(c2ccccc2)C(=O)C1,4021.0,,BBB+,"InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3",-1.0,R1|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1391,dazepinil,"2,3-dimethyl-4-phenyl-4,5-dihydro-1,3-benzodiazepine",CC1=Nc2ccccc2CC(c2ccccc2)N1C,53432.0,,BBB+,"InChI=1S/C17H18N2/c1-13-18-16-11-7-6-10-15(16)12-17(19(13)2)14-8-4-3-5-9-14/h3-11,17H,12H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1395,crilvastatin,"(3,3,5-trimethylcyclohexyl) 5-oxopyrrolidine-2-carboxylate",CC1CC(OC(=O)C2CCC(=O)N2)CC(C)(C)C1,60724.0,,BBB+,"InChI=1S/C14H23NO3/c1-9-6-10(8-14(2,3)7-9)18-13(17)11-4-5-12(16)15-11/h9-11H,4-8H2,1-3H3,(H,15,16)",-1.0,R1|R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_1401,"9-[3-(3,5-dimethyl-1-piperazinyl)propyl]carbazole","9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole",CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1,5072.0,,BBB+,"InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3",-1.0,R1|R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_1402,mexazolam,"10-chloro-11b-(2-chlorophenyl)-3-methyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one",CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12,4177.0,,BBB+,"InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1404,fenmetramide,5-methyl-6-phenylmorpholin-3-one,CC1NC(=O)COC1c1ccccc1,21789.0,,BBB+,"InChI=1S/C11H13NO2/c1-8-11(14-7-10(13)12-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1405,phenmetrazine,3-methyl-2-phenylmorpholine,CC1NCCOC1c1ccccc1,4762.0,,BBB+,"InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|,training,,1,2208
+B3DB_classification_1412,propanidid,,CCC,6334.0,,BBB+,"InChI=1S/C3H8/c1-3-2/h3H2,1-2H3",-1.0,R1|R13|R27|R30|,training,,1,2208
+B3DB_classification_1413,normethadone,"6-(dimethylamino)-4,4-diphenylhexan-3-one",CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,10090.0,,BBB+,"InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1414,isomethadone,"6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one",CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C,10072.0,,BBB+,"InChI=1S/C21H27NO/c1-5-20(23)21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1415,propyperone,1-(4-fluorophenyl)-4-(4-piperidin-1-yl-4-propanoylpiperidin-1-yl)butan-1-one,CCC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,19607.0,,BBB+,"InChI=1S/C23H33FN2O2/c1-2-22(28)23(26-15-4-3-5-16-26)12-17-25(18-13-23)14-6-7-21(27)19-8-10-20(24)11-9-19/h8-11H,2-7,12-18H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1417,ketobemidone,1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one,CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1,10101.0,,BBB+,"InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1419,remifentanil,methyl 1-(3-methoxy-3-oxopropyl)-4-(n-propanoylanilino)piperidine-4-carboxylate,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1,60815.0,,BBB+,"InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R26|R27|R27|R27|R30|R30|R37|,training,,1,2208
+B3DB_classification_1420,carfentanil,methyl 1-(2-phenylethyl)-4-(n-propanoylanilino)piperidine-4-carboxylate,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1,62156.0,,BBB+,"InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1421,trimethoprim,n-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-n-phenylpropanamide,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1,51263.0,,BBB+,"InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3",-1.0,R1|R13|R19|R6|R14|R15|R23|R24|R27|R27|R27|R30|R30|R36|,training,,1,2208
+B3DB_classification_1422,lofentanil,"methyl (3s,4r)-3-methyl-1-(2-phenylethyl)-4-(n-propanoylanilino)piperidine-4-carboxylate",CCC(=O)N(c1ccccc1)[C@]1(C(=O)OC)CCN(CCc2ccccc2)C[C@@H]1C,65499.0,,BBB+,"InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m0/s1",-1.0,R1|R24|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1423,trefentanil,n-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]-n-(2-fluorophenyl)propanamide;hydron;chloride,CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1,60728.0,,BBB+,"InChI=1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1425,parapropamol,n-(4-hydroxyphenyl)propanamide,CCC(=O)Nc1ccc(O)cc1,74325.0,,BBB+,"InChI=1S/C9H11NO2/c1-2-9(12)10-7-3-5-8(11)6-4-7/h3-6,11H,2H2,1H3,(H,10,12)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1426,alphaprodine (betaprodine),"(1,3-dimethyl-4-phenylpiperidin-4-yl) propanoate",CCC(=O)OC1(c2ccccc2)CCN(C)CC1C,6471.0,,BBB+,"InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1433,dextropropoxyphene,"[(2s,3r)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate",CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,10100.0,,BBB+,"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",-1.0,R1|R1|R6|R15|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1441,alphameprodine/betameprodine,"[(3s,4r)-3-ethyl-1-methyl-4-phenylpiperidin-4-yl] propanoate",CCC(=O)O[C@]1(c2ccccc2)CCN(C)C[C@@H]1CC,61119.0,,BBB+,"InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17+/m0/s1",-1.0,R1|R6|R24|R27|R30|,training,,1,2208
+B3DB_classification_1442,propiomazine,1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2,4940.0,,BBB+,"InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1443,carphenazine,1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,18104.0,,BBB+,"InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3",-1.0,R1|R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R27|R30|R30|R30|,training,,1,2208
+B3DB_classification_1444,ibrotamide,2-bromo-2-ethyl-3-methylbutanamide,CCC(Br)(C(N)=O)C(C)C,216287.0,,BBB+,"InChI=1S/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4H2,1-3H3,(H2,9,10)",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1445,acecarbromal,n-(acetylcarbamoyl)-2-bromo-2-ethylbutanamide,CCC(Br)(CC)C(=O)NC(=O)NC(C)=O,6489.0,,BBB+,"InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1446,carbromal,2-bromo-n-carbamoyl-2-ethylbutanamide,CCC(Br)(CC)C(=O)NC(N)=O,6488.0,,BBB+,"InChI=1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1447,pheneturide,n-carbamoyl-2-phenylbutanamide,CCC(C(=O)NC(N)=O)c1ccccc1,72060.0,,BBB+,"InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1448,fenbutrazate,2-(3-methyl-2-phenylmorpholin-4-yl)ethyl 2-phenylbutanoate,CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1,20395.0,,BBB+,"InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1449,etiracetam,2-(2-oxopyrrolidin-1-yl)butanamide,CCC(C(N)=O)N1CCCC1=O,59708.0,,BBB+,"InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|,training,,1,2208
+B3DB_classification_1450,emylcamate,3-methylpentan-3-yl carbamate,CCC(C)(CC)OC(N)=O,6526.0,,BBB+,"InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)",-1.0,R1|R13|R19|R6|R24|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1453,nisobamate,"[2-(carbamoyloxymethyl)-2,3-dimethylpentyl] n-propan-2-ylcarbamate",CCC(C)C(C)(COC(N)=O)COC(=O)NC(C)C,31767.0,,BBB+,"InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1454,mebutamate,"[2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate",CCC(C)C(C)(COC(N)=O)COC(N)=O,6151.0,,BBB+,"InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1455,capuride,n-carbamoyl-2-ethyl-3-methylpentanamide,CCC(C)C(CC)C(=O)NC(N)=O,231285.0,,BBB+,"InChI=1S/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1456,valnoctamide,2-ethyl-3-methylpentanamide,CCC(C)C(CC)C(N)=O,20140.0,,BBB+,"InChI=1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1458,butobarbitone,"5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione",CCC(C)C1(CC)C(=O)NC(=O)NC1=O,2479.0,,BBB+,"InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)",-1.0,R1|R13|R19|R6|R14|R27|R30|,training,,1,2208
+B3DB_classification_1461,etryptamine,1-(1h-indol-3-yl)butan-2-amine,CCC(N)Cc1c[nH]c2ccccc12,8367.0,,BBB+,"InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1462,hydroxyphenamate (oxyfenamate),(2-hydroxy-2-phenylbutyl) carbamate,CCC(O)(COC(N)=O)c1ccccc1,5752.0,,BBB+,"InChI=1S/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1463,betamethadol,"6-(dimethylamino)-4,4-diphenylheptan-3-ol",CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,28397.0,,BBB+,"InChI=1S/C21H29NO/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/h6-15,17,20,23H,5,16H2,1-4H3",-1.0,R1|R19|R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_1464,levacetylmethadol,"[6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate",CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,10517.0,,BBB+,"InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3",-1.0,R1|R19|R6|R6|R27|R27|R30|R37|,training,,1,2208
+B3DB_classification_1467,bemegride,"4-ethyl-4-methylpiperidine-2,6-dione",CCC1(C)CC(=O)NC(=O)C1,2310.0,,BBB+,"InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1469,heptabarb,"5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione",CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O,10518.0,,BBB+,"InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1470,pyrithyldione,"3,3-diethyl-1h-pyridine-2,4-dione",CCC1(CC)C(=O)C=CNC1=O,4994.0,,BBB+,"InChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1471,metharbital,"5,5-diethyl-1-methyl-1,3-diazinane-2,4,6-trione",CCC1(CC)C(=O)NC(=O)N(C)C1=O,4099.0,,BBB+,"InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1472,phetharbital,"5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione",CCC1(CC)C(=O)NC(=O)N(c2ccccc2)C1=O,9650.0,,BBB+,"InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1473,ethypicone,"3,3-diethyl-5-methyl-1h-pyridine-2,4-dione",CCC1(CC)C(=O)NC=C(C)C1=O,68842.0,,BBB+,"InChI=1S/C10H15NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h6H,4-5H2,1-3H3,(H,11,13)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1474,methyprylon,"3,3-diethyl-5-methylpiperidine-2,4-dione",CCC1(CC)C(=O)NCC(C)C1=O,4162.0,,BBB+,"InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1477,eterobarb,"5-ethyl-1,3-bis(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione",CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(COC)C1=O,33925.0,,BBB+,"InChI=1S/C16H20N2O5/c1-4-16(12-8-6-5-7-9-12)13(19)17(10-22-2)15(21)18(11-23-3)14(16)20/h5-9H,4,10-11H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1478,benzobarbital,"1-benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione",CCC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O,12938.0,,BBB+,"InChI=1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25)",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1479,mephobarbital(methylphenobarbital),"5-ethyl-1-methyl-5-phenyl-1,3-diazinane-2,4,6-trione",CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,8271.0,,BBB+,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",-1.0,R1|R13|R19|R6|R14|R23|R27|R27|R30|,training,,1,2208
+B3DB_classification_1480,methetoin,"5-ethyl-1-methyl-5-phenylimidazolidine-2,4-dione",CCC1(c2ccccc2)C(=O)NC(=O)N1C,21908.0,,BBB+,"InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)13-11(16)14(12)2/h4-8H,3H2,1-2H3,(H,13,15,16)",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1481,piperacillin,"3-ethyl-3-phenylpiperidine-2,6-dione",CCC1(c2ccccc2)CCC(=O)NC1=O,3487.0,,BBB+,"InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)",-1.0,R1|R13|R19|R6|R27|R27|R30|R36|,training,,1,2208
+B3DB_classification_1482,mephenytoin,"5-ethyl-3-methyl-5-phenylimidazolidine-2,4-dione",CCC1(c2ccccc2)NC(=O)N(C)C1=O,4060.0,,BBB+,"InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)",-1.0,R1|R13|R19|R6|R14|R23|R27|R27|R30|,training,,1,2208
+B3DB_classification_1483,iminophenimide,"3-ethyl-3-phenylpiperazine-2,6-dione",CCC1(c2ccccc2)NCC(=O)NC1=O,163317.0,,BBB+,"InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)11(16)14-10(15)8-13-12/h3-7,13H,2,8H2,1H3,(H,14,15,16)",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1484,etoxadrol,"2-(2-ethyl-2-phenyl-1,3-dioxolan-4-yl)piperidine",CCC1(c2ccccc2)OCC(C2CCCCN2)O1,19324.0,,BBB+,"InChI=1S/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1487,fenimide,"4-ethyl-3-methyl-3-phenylpyrrolidine-2,5-dione",CCC1C(=O)NC(=O)C1(C)c1ccccc1,6068.0,,BBB+,"InChI=1S/C13H15NO2/c1-3-10-11(15)14-12(16)13(10,2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,14,15,16)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1499,methitural,"5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione",CCCC(C)C1(CCSC)C(=O)NC(=S)NC1=O,3032307.0,,BBB+,"InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1500,tetrabarbital,"5-ethyl-5-hexan-3-yl-1,3-diazinane-2,4,6-trione",CCCC(CC)C1(CC)C(=O)NC(=O)NC1=O,101534.0,,BBB+,"InChI=1S/C12H20N2O3/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1501,thiotetrabarbital,"5-ethyl-5-hexan-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione",CCCC(CC)C1(CC)C(=O)NC(=S)NC1=O,3083570.0,,BBB+,"InChI=1S/C12H20N2O2S/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1502,valdipromide,"2,2-dipropylpentanamide",CCCC(CCC)(CCC)C(N)=O,68689.0,,BBB+,"InChI=1S/C11H23NO/c1-4-7-11(8-5-2,9-6-3)10(12)13/h4-9H2,1-3H3,(H2,12,13)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1503,valproate-pivoxil,"2,2-dimethylpropanoyloxymethyl 2-propylpentanoate",CCCC(CCC)C(=O)OCOC(=O)C(C)(C)C,71160.0,,BBB+,"InChI=1S/C14H26O4/c1-6-8-11(9-7-2)12(15)17-10-18-13(16)14(3,4)5/h11H,6-10H2,1-5H3",-1.0,R1|R7|R13|R19|R6|R24|R27|R27|R27|R29|R30|R30|,training,,1,2208
+B3DB_classification_1504,valpromide,2-propylpentanamide,CCCC(CCC)C(N)=O,71113.0,,BBB+,"InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1506,chlorobutanol,1-chlorobutan-1-ol,CCCC(O)Cl,13592249.0,,BBB+,"InChI=1S/C4H9ClO/c1-2-3-4(5)6/h4,6H,2-3H2,1H3",-1.0,R1|R27|R30|,training,,1,2208
+B3DB_classification_1515,carbubarb,"2-(5-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethyl carbamate",CCCCC1(CCOC(N)=O)C(=O)NC(=O)NC1=O,13743.0,,BBB+,"InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1521,fluphenazine-enanthate,2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl heptanoate,CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,3389.0,,BBB+,"InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1523,octamoxin,octan-2-ylhydrazine,CCCCCCC(C)NN,20811.0,,BBB+,"InChI=1S/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1525,bromperidol-decanoate,[4-(4-bromophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate,CCCCCCCCCC(=O)OC1(c2ccc(Br)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,156321.0,,BBB+,"InChI=1S/C31H41BrFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1526,haloperidol decanoate,[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate,CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,52919.0,,BBB+,"InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1529,pipotiazine palmitate,2-[1-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]piperidin-4-yl]ethyl hexadecanoate,CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,37767.0,,BBB+,"InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1534,sameridine,n-ethyl-1-hexyl-n-methyl-4-phenylpiperidine-4-carboxamide,CCCCCCN1CCC(C(=O)N(C)CC)(c2ccccc2)CC1,65996.0,,BBB+,"InChI=1S/C21H34N2O/c1-4-6-7-11-16-23-17-14-21(15-18-23,20(24)22(3)5-2)19-12-9-8-10-13-19/h8-10,12-13H,4-7,11,14-18H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1541,umespirone,"3-butyl-7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone",CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C(C1=O)C2(C)C,65902.0,,BBB+,"InChI=1S/C28H40N4O5/c1-5-6-14-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,2)3)15-10-9-13-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-4/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3",-1.0,R1|R6|R27|R30|,training,,1,2208
+B3DB_classification_1543,tybamate,[2-(carbamoyloxymethyl)-2-methylpentyl] n-butylcarbamate,CCCCNC(=O)OCC(C)(CCC)COC(N)=O,20266.0,,BBB+,"InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1550,difebarbamate,"[1-butoxy-3-[3-(3-butoxy-2-carbamoyloxypropyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate",CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O,71880.0,,BBB+,"InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1551,febarbamate,"[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate",CCCCOCC(CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O,25803.0,,BBB+,"InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1552,dyclonine hydrochloride,1-(4-butoxyphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,3180.0,,BBB-,"InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3",-1.0,R1|R13|R27|R30|,training,,1,2208
+B3DB_classification_1553,captodiame,"2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-n,n-dimethylethanamine",CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1,10240.0,,BBB+,"InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1555,denbufylline,"1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione",CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O,2984.0,,BBB+,"InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1562,tepirindole,"5-chloro-3-(1-propyl-3,6-dihydro-2h-pyridin-4-yl)-1h-indole",CCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1,68915.0,,BBB+,"InChI=1S/C16H19ClN2/c1-2-7-19-8-5-12(6-9-19)15-11-18-16-4-3-13(17)10-14(15)16/h3-5,10-11,18H,2,6-9H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1563,prosulpride,2-methoxy-n-[(1-propylpyrrolidin-2-yl)methyl]-5-sulfamoylbenzamide,CCCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,68880.0,,BBB+,"InChI=1S/C16H25N3O4S/c1-3-8-19-9-4-5-12(19)11-18-16(20)14-10-13(24(17,21)22)6-7-15(14)23-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,18,20)(H2,17,21,22)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1565,rp 60180,n-propyl-10-[(2s)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide,CCCNC(=O)c1ccc2c(c1)N([C@@H](C)CN1CCCC1)c1ccccc1S2,14536538.0,,BBB+,"InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)/t17-/m0/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,1,2208
+B3DB_classification_1566,apadoline,n-propyl-10-[(2r)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide,CCCNC(=O)c1ccc2c(c1)N([C@H](C)CN1CCCC1)c1ccccc1S2,179334.0,,BBB+,"InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)/t17-/m1/s1",-1.0,R1|R6|R27|R30|,training,,1,2208
+B3DB_classification_1567,propafenone,1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,4932.0,,BBB-,"InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3",-1.0,R1|R19|R6|R15|R27|R27|R30|,training,,1,2208
+B3DB_classification_1569,propoxate,propyl 3-(1-phenylethyl)imidazole-4-carboxylate,CCCOC(=O)c1cncn1C(C)c1ccccc1,65591.0,,BBB+,"InChI=1S/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1570,tioperidone,"3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1h-quinazoline-2,4-dione",CCCSc1ccccc1N1CCN(CCCCn2c(=O)[nH]c3ccccc3c2=O)CC1,40460.0,,BBB+,"InChI=1S/C25H32N4O2S/c1-2-19-32-23-12-6-5-11-22(23)28-17-15-27(16-18-28)13-7-8-14-29-24(30)20-9-3-4-10-21(20)26-25(29)31/h3-6,9-12H,2,7-8,13-19H2,1H3,(H,26,31)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1576,picenadol,"3-[(3r,4s)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol",CCC[C@]1(c2cccc(O)c2)CCN(C)C[C@@H]1C,53077.0,,BBB+,"InChI=1S/C16H25NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h5-7,11,13,18H,4,8-10,12H2,1-3H3/t13-,16-/m0/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1577,chloroethane,chloroethane,CCCl,6337.0,,BBB+,"InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1580,tricetamide,"n-[2-(diethylamino)-2-oxoethyl]-3,4,5-trimethoxybenzamide",CCN(CC)C(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1,67763.0,,BBB+,"InChI=1S/C16H24N2O5/c1-6-18(7-2)14(19)10-17-16(20)11-8-12(21-3)15(23-5)13(9-11)22-4/h8-9H,6-7,10H2,1-5H3,(H,17,20)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1587,nikethamide,"n,n-diethylpyridine-3-carboxamide",CCN(CC)C(=O)c1cccnc1,5497.0,,BBB+,"InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1589,isothamine(profenamine),"n,n-diethyl-1-phenothiazin-10-ylpropan-2-amine",CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,3290.0,,BBB+,"InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|,training,,1,2208
+B3DB_classification_1590,elanzepine,"(2z)-2-(3-chloro-10h-acridin-9-ylidene)-n,n-diethylethanamine",CCN(CC)C/C=C1/c2ccccc2Nc2cc(Cl)ccc21,6445017.0,,BBB+,"InChI=1S/C19H21ClN2/c1-3-22(4-2)12-11-15-16-7-5-6-8-18(16)21-19-13-14(20)9-10-17(15)19/h5-11,13,21H,3-4,12H2,1-2H3/b15-11-",-1.0,R1|R13|R27|R30|,training,,1,2208
+B3DB_classification_1593,propacetamol,(4-acetamidophenyl) 2-(diethylamino)acetate,CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1,68865.0,,BBB+,"InChI=1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1594,fluacizine,3-(diethylamino)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one,CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,161562.0,,BBB+,"InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3",-1.0,R1|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1595,methylprednisolone,"7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3h-1,4-benzodiazepin-2-one",CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,3393.0,,BBB+,"InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3",-1.0,R1|R7|R13|R19|R6|R14|R15|R23|R24|R26|R27|R27|R27|R27|R29|R30|R30|R36|,training,,1,2208
+B3DB_classification_1596,diethazine,"n,n-diethyl-2-phenothiazin-10-ylethanamine",CCN(CC)CCN1c2ccccc2Sc2ccccc21,65535.0,,BBB+,"InChI=1S/C18H22N2S/c1-3-19(4-2)13-14-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12H,3-4,13-14H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1597,clofexamide,2-(4-chlorophenoxy)-n-[2-(diethylamino)ethyl]acetamide,CCN(CC)CCNC(=O)COc1ccc(Cl)cc1,28554.0,,BBB+,"InChI=1S/C14H21ClN2O2/c1-3-17(4-2)10-9-16-14(18)11-19-13-7-5-12(15)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,16,18)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1598,akos026749852,n-[2-(diethylamino)ethyl]-2-(4-methoxyphenoxy)acetamide;hydron;chloride,CCN(CC)CCNC(=O)COc1ccc(OC)cc1,4045.0,,BBB+,"InChI=1S/C15H24N2O3/c1-4-17(5-2)11-10-16-15(18)12-20-14-8-6-13(19-3)7-9-14/h6-9H,4-5,10-12H2,1-3H3,(H,16,18)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1599,bromopride,4-amino-5-bromo-n-[2-(diethylamino)ethyl]-2-methoxybenzamide,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,2446.0,,BBB+,"InChI=1S/C14H22BrN3O2/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)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1600,diclometide,"3,5-dichloro-n-[2-(diethylamino)ethyl]-2-methoxybenzamide",CCN(CC)CCNC(=O)c1cc(Cl)cc(Cl)c1OC,208832.0,,BBB+,"InChI=1S/C14H20Cl2N2O2/c1-4-18(5-2)7-6-17-14(19)11-8-10(15)9-12(16)13(11)20-3/h8-9H,4-7H2,1-3H3,(H,17,19)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1601,tiapride,n-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,5467.0,,BBB+,"InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|R50|,training,,1,2208
+B3DB_classification_1602,benactyzine,"2-(diethylamino)ethyl 2-hydroxy-2,2-diphenylacetate;hydron;chloride",CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,9330.0,,BBB+,"InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1603,clofenciclan,"2-[1-(4-chlorophenyl)cyclohexyl]oxy-n,n-diethylethanamine",CCN(CC)CCOC1(c2ccc(Cl)cc2)CCCCC1,25904.0,,BBB+,"InChI=1S/C18H28ClNO/c1-3-20(4-2)14-15-21-18(12-6-5-7-13-18)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1604,etamiphyllin,"7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione",CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C,28329.0,,BBB+,"InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1609,doxapram,"1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one",CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,3156.0,,BBB+,"InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3",-1.0,R1|R13|R19|R6|R14|R23|R27|R27|R30|,training,,1,2208
+B3DB_classification_1611,etacepride,5-acetyl-n-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide,CCN1CCCC1CNC(=O)c1cc(C(C)=O)ccc1OC,3085389.0,,BBB+,"InChI=1S/C17H24N2O3/c1-4-19-9-5-6-14(19)11-18-17(21)15-10-13(12(2)20)7-8-16(15)22-3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,18,21)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1612,amisulpride,4-amino-n-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,2159.0,,BBB+,"InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|R34|R37|,training,,1,2208
+B3DB_classification_1613,sultopride,n-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC,5357.0,,BBB+,"InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1614,remoxipride,"3-bromo-n-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide",CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,54477.0,,BBB+,"InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1",-1.0,R1|R13|R6|R24|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1618,etasuline,"6-chloro-n-ethyl-4-phenyl-1,4-dihydro-3,1-benzothiazin-2-imine",CCN=C1Nc2ccc(Cl)cc2C(c2ccccc2)S1,135407187.0,,BBB+,"InChI=1S/C16H15ClN2S/c1-2-18-16-19-14-9-8-12(17)10-13(14)15(20-16)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,18,19)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1619,cinromide,(e)-3-(3-bromophenyl)-n-ethylprop-2-enamide,CCNC(=O)/C=C/c1cccc(Br)c1,688145.0,,BBB+,"InChI=1S/C11H12BrNO/c1-2-13-11(14)7-6-9-4-3-5-10(12)8-9/h3-8H,2H2,1H3,(H,13,14)/b7-6+",-1.0,R1|R13|R6|R24|R27|R30|,training,,1,2208
+B3DB_classification_1620,amperozide,"4-[4,4-bis(4-fluorophenyl)butyl]-n-ethylpiperazine-1-carboxamide",CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,73333.0,,BBB+,"InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1623,etifoxine,"6-chloro-n-ethyl-4-methyl-4-phenyl-1h-3,1-benzoxazin-2-imine",CCNC1=Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1,135413553.0,,BBB+,"InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1624,etilefrine,3-[2-(ethylamino)-1-hydroxyethyl]phenol,CCNCC(O)c1cccc(O)c1,3306.0,,BBB-,"InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3",-1.0,R1|R19|R6|R14|R27|R27|R30|,training,,1,2208
+B3DB_classification_1628,ethyl biscoumacetate,"ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate",CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O,54685524.0,,BBB-,"InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3",-1.0,R1|R13|R27|R30|,training,,1,2208
+B3DB_classification_1629,hydroxypethidine,ethyl 4-(3-hydroxyphenyl)-1-methylpiperidine-4-carboxylate,CCOC(=O)C1(c2cccc(O)c2)CCN(C)CC1,61120.0,,BBB+,"InChI=1S/C15H21NO3/c1-3-19-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3",-1.0,R1|R7|R13|R19|R6|R24|R27|R27|R27|R29|R30|R30|,training,,1,2208
+B3DB_classification_1630,tilidine,ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;hydron;chloride,CCOC(=O)C1(c2ccccc2)CCC=CC1N(C)C,32329.0,,BBB+,"InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3",-1.0,R1|R19|R14|R23|R27|R27|R30|,training,,1,2208
+B3DB_classification_1631,piminodine,ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate,CCOC(=O)C1(c2ccccc2)CCN(CCCNc2ccccc2)CC1,21950.0,,BBB+,"InChI=1S/C23H30N2O2/c1-2-27-22(26)23(20-10-5-3-6-11-20)14-18-25(19-15-23)17-9-16-24-21-12-7-4-8-13-21/h3-8,10-13,24H,2,9,14-19H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1632,anileridine,ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,8944.0,,BBB+,"InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1634,ethyl-loflazepate,"ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate",CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O,3299.0,,BBB+,"InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1637,encyprate,ethyl n-benzyl-n-cyclopropylcarbamate,CCOC(=O)N(Cc1ccccc1)C1CC1,17298.0,,BBB+,"InChI=1S/C13H17NO2/c1-2-16-13(15)14(12-8-9-12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1638,arfendazam,"ethyl 7-chloro-4-oxo-5-phenyl-2,3-dihydro-1,5-benzodiazepine-1-carboxylate",CCOC(=O)N1CCC(=O)N(c2ccccc2)c2cc(Cl)ccc21,65803.0,,BBB+,"InChI=1S/C18H17ClN2O3/c1-2-24-18(23)20-11-10-17(22)21(14-6-4-3-5-7-14)16-12-13(19)8-9-15(16)20/h3-9,12H,2,10-11H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1641,carbenzide,ethyl n-(1-phenylethylamino)carbamate,CCOC(=O)NNC(C)c1ccccc1,18608.0,,BBB+,"InChI=1S/C11H16N2O2/c1-3-15-11(14)13-12-9(2)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3,(H,13,14)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1645,cetotiamine,ethyl [(z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformate,CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N,3033983.0,,BBB+,"InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12-",-1.0,R1|R13|R6|R27|R30|,training,,1,2208
+B3DB_classification_1647,enalapril,(2s)-1-[(2s)-2-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,5388962.0,,BBB-,"InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1",-1.0,R1|R13|R9|R24|R27|R30|R50|,training,,1,2208
+B3DB_classification_1648,alpertine,"ethyl 5,6-dimethoxy-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1h-indole-2-carboxylate",CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1CCN1CCN(c2ccccc2)CC1,166547.0,,BBB+,"InChI=1S/C25H31N3O4/c1-4-32-25(29)24-19(20-16-22(30-2)23(31-3)17-21(20)26-24)10-11-27-12-14-28(15-13-27)18-8-6-5-7-9-18/h5-9,16-17,26H,4,10-15H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1650,flutomidate,ethyl 3-[1-(4-fluorophenyl)ethyl]imidazole-4-carboxylate,CCOC(=O)c1cncn1C(C)c1ccc(F)cc1,65635.0,,BBB+,"InChI=1S/C14H15FN2O2/c1-3-19-14(18)13-8-16-9-17(13)10(2)11-4-6-12(15)7-5-11/h4-10H,3H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1651,pimozide,ethyl 3-(1-phenylethyl)imidazole-4-carboxylate,CCOC(=O)c1cncn1C(C)c1ccccc1,36339.0,,BBB+,"InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|R36|,training,,1,2208
+B3DB_classification_1652,urethane,ethyl carbamate,CCOC(N)=O,5641.0,,BBB+,"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1661,elfazepam,"7-chloro-1-(2-ethylsulfonylethyl)-5-(2-fluorophenyl)-3h-1,4-benzodiazepin-2-one",CCS(=O)(=O)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,65445.0,,BBB+,"InChI=1S/C19H18ClFN2O3S/c1-2-27(25,26)10-9-23-17-8-7-13(20)11-15(17)19(22-12-18(23)24)14-5-3-4-6-16(14)21/h3-8,11H,2,9-10,12H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1664,thiethylperazine,2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,5440.0,,BBB+,"InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3",-1.0,R1|R13|R19|R6|R14|R15|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1666,alphamethadol,"(3r,6r)-6-(dimethylamino)-4,4-diphenylheptan-3-ol",CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1,62709.0,,BBB+,"InChI=1S/C21H29NO/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/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20-/m1/s1",-1.0,R1|R6|R27|R30|,training,,1,2208
+B3DB_classification_1691,methantheline,diethyl-methyl-[2-(9h-xanthene-9-carbonyloxy)ethyl]azanium,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,4097.0,,BBB-,"InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1",-1.0,R1|R13|R14|R23|R27|R30|,training,,1,2208
+B3DB_classification_1700,etizolam,"7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene",CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl,3307.0,,BBB+,"InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1701,etymemazine,"3-(2-ethylphenothiazin-10-yl)-n,n,2-trimethylpropan-1-amine",CCc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,71823.0,,BBB+,"InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1703,etoperidone,"2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one",CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CC,40589.0,,BBB+,"InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1704,nefazodone,"2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one;hydron;chloride",CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,4449.0,,BBB+,"InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3",-1.0,R1|R13|R19|R6|R14|R15|R23|R24|R26|R27|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1705,tandamine,"2-(9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl)-n,n-dimethylethanamine",CCn1c2c(c3ccccc31)CCSC2(C)CCN(C)C,39187.0,,BBB+,"InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1708,ripazepam,"1-ethyl-3-methyl-8-phenyl-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-5-one",CCn1nc(C)c2c1C(c1ccccc1)=NCC(=O)N2,33474.0,,BBB+,"InChI=1S/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1709,brifentanil,"n-[(3r,4s)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl]-n-(2-fluorophenyl)-2-methoxyacetamide",CCn1nnn(CCN2CC[C@H](N(C(=O)COC)c3ccccc3F)[C@H](C)C2)c1=O,60672.0,,BBB+,"InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/t15-,17+/m1/s1",-1.0,R1|R6|R27|R30|,training,,1,2208
+B3DB_classification_1710,dulozafone,2-[bis(2-hydroxyethyl)amino]-n-[4-chloro-2-(2-chlorobenzoyl)phenyl]-n-methylacetamide,CN(C(=O)CN(CCO)CCO)c1ccc(Cl)cc1C(=O)c1ccccc1Cl,71142.0,,BBB+,"InChI=1S/C20H22Cl2N2O4/c1-23(19(27)13-24(8-10-25)9-11-26)18-7-6-14(21)12-16(18)20(28)15-4-2-3-5-17(15)22/h2-7,12,25-26H,8-11,13H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1711,lorzafone,2-amino-n-[2-[4-chloro-2-(2-chlorobenzoyl)-n-methylanilino]-2-oxoethyl]acetamide;hydrate,CN(C(=O)CNC(=O)CN)c1ccc(Cl)cc1C(=O)c1ccccc1Cl,54760.0,,BBB+,"InChI=1S/C18H17Cl2N3O3/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20/h2-8H,9-10,21H2,1H3,(H,22,24)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1712,avizafone,"(2s)-2,6-diamino-n-[2-(2-benzoyl-4-chloro-n-methylanilino)-2-oxoethyl]hexanamide",CN(C(=O)CNC(=O)[C@@H](N)CCCCN)c1ccc(Cl)cc1C(=O)c1ccccc1,71968.0,,BBB+,"InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1",-1.0,R1|R13|R6|R24|R27|R30|,training,,1,2208
+B3DB_classification_1713,ciprazafone,n-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(cyclopropylamino)-n-methylacetamide,CN(C(=O)CNC1CC1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl,193989.0,,BBB+,"InChI=1S/C19H18Cl2N2O2/c1-23(18(24)11-22-13-7-8-13)17-9-6-12(20)10-15(17)19(25)14-4-2-3-5-16(14)21/h2-6,9-10,13,22H,7-8,11H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1718,amiperone,"4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-n,n-dimethylpiperidine-4-carboxamide",CN(C)C(=O)C1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,71101.0,,BBB+,"InChI=1S/C24H28ClFN2O2/c1-27(2)23(30)24(19-7-9-20(25)10-8-19)13-16-28(17-14-24)15-3-4-22(29)18-5-11-21(26)12-6-18/h5-12H,3-4,13-17H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1720,oxitriptyline,"n,n-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)acetamide",CN(C)C(=O)COC1c2ccccc2CCc2ccccc21,34624.0,,BBB+,"InChI=1S/C19H21NO2/c1-20(2)18(21)13-22-19-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)19/h3-10,19H,11-13H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1721,camazepam,"(7-chloro-1-methyl-2-oxo-5-phenyl-3h-1,4-benzodiazepin-3-yl) n,n-dimethylcarbamate",CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O,37367.0,,BBB+,"InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1722,rilmazafone,"5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-n,n-dimethyl-1,2,4-triazole-3-carboxamide",CN(C)C(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1,5069.0,,BBB+,"InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)",-1.0,R1|R13|R19|R6|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1724,zimeldine,"(z)-3-(4-bromophenyl)-n,n-dimethyl-3-pyridin-3-ylprop-2-en-1-amine",CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1,5365247.0,,BBB+,"InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-",-1.0,R1|R1|R7|R13|R6|R24|R27|R27|R27|R29|R30|R30|R30|,training,,1,2208
+B3DB_classification_1730,intriptyline,"n,n-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)but-2-yn-1-amine",CN(C)CC#CC=C1c2ccccc2C=Cc2ccccc21,71397.0,,BBB+,"InChI=1S/C21H19N/c1-22(2)16-8-7-13-21-19-11-5-3-9-17(19)14-15-18-10-4-6-12-20(18)21/h3-6,9-15H,16H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1731,cotriptyline,"1-(dimethylamino)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-2-one",CN(C)CC(=O)C=C1c2ccccc2CCc2ccccc21,71935.0,,BBB+,"InChI=1S/C20H21NO/c1-21(2)14-17(22)13-20-18-9-5-3-7-15(18)11-12-16-8-4-6-10-19(16)20/h3-10,13H,11-12,14H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1732,dacemazine,2-(dimethylamino)-1-phenothiazin-10-ylethanone,CN(C)CC(=O)N1c2ccccc2Sc2ccccc21,68846.0,,BBB+,"InChI=1S/C16H16N2OS/c1-17(2)11-16(19)18-12-7-3-5-9-14(12)20-15-10-6-4-8-13(15)18/h3-10H,11H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1733,aminopromazine,"1-n,1-n,2-n,2-n-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine",CN(C)CC(CN1c2ccccc2Sc2ccccc21)N(C)C,19392.0,,BBB+,"InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1734,clemeprol,1-(4-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-2-ol,CN(C)CC(O)C(c1ccccc1)c1ccc(Cl)cc1,71985.0,,BBB+,"InChI=1S/C17H20ClNO/c1-19(2)12-16(20)17(13-6-4-3-5-7-13)14-8-10-15(18)11-9-14/h3-11,16-17,20H,12H2,1-2H3",-1.0,R1|R27|R30|,training,,1,2208
+B3DB_classification_1736,sinequan,"(3z)-3-(6h-benzo[c][1]benzoxepin-11-ylidene)-n,n-dimethylpropan-1-amine;hydron;chloride",CN(C)CC/C=C1/c2ccccc2COc2ccccc21,667468.0,,BBB+,"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-",-1.0,R1|R13|R6|R6|R14|R23|R27|R27|R30|R37|,training,,1,2208
+B3DB_classification_1737,dothiepin,"(3z)-3-(6h-benzo[c][1]benzothiepin-11-ylidene)-n,n-dimethylpropan-1-amine;hydron;chloride",CN(C)CC/C=C1/c2ccccc2CSc2ccccc21,5282426.0,,BBB+,"InChI=1S/C19H21NS/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-",-1.0,R1|R13|R6|R23|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1738,chlorprothixene,"(3z)-3-(2-chlorothioxanthen-9-ylidene)-n,n-dimethylpropan-1-amine",CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,667467.0,,BBB+,"InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-",-1.0,R1|R7|R13|R6|R14|R27|R27|R29|R30|R30|R50|,training,,1,2208
+B3DB_classification_1739,damotepine,"1-benzo[b][1]benzothiepin-5-yl-n,n-dimethylmethanamine",CN(C)CC1=Cc2ccccc2Sc2ccccc21,71644.0,,BBB+,"InChI=1S/C17H17NS/c1-18(2)12-14-11-13-7-3-5-9-16(13)19-17-10-6-4-8-15(14)17/h3-11H,12H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1741,gamfexine,"3-cyclohexyl-n,n-dimethyl-3-phenylpropan-1-amine",CN(C)CCC(c1ccccc1)C1CCCCC1,31041.0,,BBB+,"InChI=1S/C17H27N/c1-18(2)14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1742,57932-12-4,"n,n-dimethyl-2-(1-methyl-4,5-dihydro-3h-indeno[1,2-c]pyran-1-yl)ethanamine",CN(C)CCC1(C)OCCC2=C1c1ccccc1C2,216376.0,,BBB+,"InChI=1S/C17H23NO/c1-17(9-10-18(2)3)16-14(8-11-19-17)12-13-6-4-5-7-15(13)16/h4-7H,8-12H2,1-3H3",-1.0,R1|R13|R27|R30|,training,,1,2208
+B3DB_classification_1744,melitracen,"3-(10,10-dimethylanthracen-9-ylidene)-n,n-dimethylpropan-1-amine",CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21,25382.0,,BBB+,"InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1745,prothixene,"n,n-dimethyl-3-thioxanthen-9-ylidenepropan-1-amine",CN(C)CCC=C1c2ccccc2Sc2ccccc21,71115.0,,BBB+,"InChI=1S/C18H19NS/c1-19(2)13-7-10-14-15-8-3-5-11-17(15)20-18-12-6-4-9-16(14)18/h3-6,8-12H,7,13H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1746,clomacran,"3-(2-chloro-9,10-dihydroacridin-9-yl)-n,n-dimethylpropan-1-amine",CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21,21382.0,,BBB+,"InChI=1S/C18H21ClN2/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1747,dimetacrine,"3-(9,9-dimethylacridin-10-yl)-n,n-dimethylpropan-1-amine",CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21,94280.0,,BBB+,"InChI=1S/C20H26N2/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20/h5-8,10-13H,9,14-15H2,1-4H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1748,tampramine,"n,n-dimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine",CN(C)CCCN1c2ccccc2C(c2ccccc2)=Nc2cccnc21,54961.0,,BBB+,"InChI=1S/C23H24N4/c1-26(2)16-9-17-27-21-14-7-6-12-19(21)22(18-10-4-3-5-11-18)25-20-13-8-15-24-23(20)27/h3-8,10-15H,9,16-17H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1749,depramine,"3-benzo[b][1]benzazepin-11-yl-n,n-dimethylpropan-1-amine",CN(C)CCCN1c2ccccc2C=Cc2ccccc21,67534.0,,BBB+,"InChI=1S/C19H22N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-13H,7,14-15H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1750,tienopramine,"n,n-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine",CN(C)CCCN1c2ccccc2C=Cc2sccc21,216992.0,,BBB+,"InChI=1S/C17H20N2S/c1-18(2)11-5-12-19-15-7-4-3-6-14(15)8-9-17-16(19)10-13-20-17/h3-4,6-10,13H,5,11-12H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1751,ketipramine(ketimipramine),11-[3-(dimethylamino)propyl]-6h-benzo[b][1]benzazepin-5-one,CN(C)CCCN1c2ccccc2CC(=O)c2ccccc21,28424.0,,BBB+,"InChI=1S/C19H22N2O/c1-20(2)12-7-13-21-17-10-5-3-8-15(17)14-19(22)16-9-4-6-11-18(16)21/h3-6,8-11H,7,12-14H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1752,cianopramine,"11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-2-carbonitrile",CN(C)CCCN1c2ccccc2CCc2ccc(C#N)cc21,48126.0,,BBB+,"InChI=1S/C20H23N3/c1-22(2)12-5-13-23-19-7-4-3-6-17(19)10-11-18-9-8-16(15-21)14-20(18)23/h3-4,6-9,14H,5,10-13H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1753,prothipendyl,"n,n-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine",CN(C)CCCN1c2ccccc2Sc2cccnc21,14670.0,,BBB+,"InChI=1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1754,fantridone,5-[3-(dimethylamino)propyl]phenanthridin-6-one,CN(C)CCCn1c(=O)c2ccccc2c2ccccc21,28692.0,,BBB+,"InChI=1S/C18H20N2O/c1-19(2)12-7-13-20-17-11-6-5-9-15(17)14-8-3-4-10-16(14)18(20)21/h3-6,8-11H,7,12-13H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1755,clodazon,5-chloro-1-[3-(dimethylamino)propyl]-3-phenylbenzimidazol-2-one,CN(C)CCCn1c(=O)n(-c2ccccc2)c2cc(Cl)ccc21,20883.0,,BBB+,"InChI=1S/C18H20ClN3O/c1-20(2)11-6-12-21-16-10-9-14(19)13-17(16)22(18(21)23)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1756,iprindole,"3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-n,n-dimethylpropan-1-amine",CN(C)CCCn1c2c(c3ccccc31)CCCCCC2,21722.0,,BBB+,"InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1757,fezolamine,"3-(3,4-diphenylpyrazol-1-yl)-n,n-dimethylpropan-1-amine",CN(C)CCCn1cc(-c2ccccc2)c(-c2ccccc2)n1,54567.0,,BBB+,"InChI=1S/C20H23N3/c1-22(2)14-9-15-23-16-19(17-10-5-3-6-11-17)20(21-23)18-12-7-4-8-13-18/h3-8,10-13,16H,9,14-15H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1758,binedaline,"n,n,n'-trimethyl-n'-(3-phenylindol-1-yl)ethane-1,2-diamine",CN(C)CCN(C)n1cc(-c2ccccc2)c2ccccc21,42510.0,,BBB+,"InChI=1S/C19H23N3/c1-20(2)13-14-21(3)22-15-18(16-9-5-4-6-10-16)17-11-7-8-12-19(17)22/h4-12,15H,13-14H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1759,methapyrilene,"n,n-dimethyl-n'-pyridin-2-yl-n'-(thiophen-2-ylmethyl)ethane-1,2-diamine",CN(C)CCN(Cc1cccs1)c1ccccn1,4098.0,,BBB+,"InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1760,thiazesim,"5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one",CN(C)CCN1C(=O)CC(c2ccccc2)Sc2ccccc21,22107.0,,BBB+,"InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1761,dibenzepin,"5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one",CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,9419.0,,BBB+,"InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1762,imidoline,1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]imidazolidin-2-one,CN(C)CCN1CCN(c2cccc(Cl)c2)C1=O,23728.0,,BBB+,"InChI=1S/C13H18ClN3O/c1-15(2)6-7-16-8-9-17(13(16)18)12-5-3-4-11(14)10-12/h3-5,10H,6-9H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1765,meclofenoxate,2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate,CN(C)CCOC(=O)COc1ccc(Cl)cc1,4039.0,,BBB+,"InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3",-1.0,R1|R13|R6|R27|R30|,training,,1,2208
+B3DB_classification_1766,chlorphenoxamine,"2-[1-(4-chlorophenyl)-1-phenylethoxy]-n,n-dimethylethanamine",CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,6475.0,,BBB+,"InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1767,bromodiphenhydramine,"2-[(4-bromophenyl)-phenylmethoxy]-n,n-dimethylethanamine",CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1,2444.0,,BBB+,"InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|,training,,1,2208
+B3DB_classification_1768,bufenadrine,"2-[(2-tert-butylphenyl)-phenylmethoxy]-n,n-dimethylethanamine",CN(C)CCOC(c1ccccc1)c1ccccc1C(C)(C)C,21916.0,,BBB+,"InChI=1S/C21H29NO/c1-21(2,3)19-14-10-9-13-18(19)20(23-16-15-22(4)5)17-11-7-6-8-12-17/h6-14,20H,15-16H2,1-5H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1770,zotepine,"2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-n,n-dimethylethanamine",CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,5736.0,,BBB+,"InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R27|R30|R30|R37|,training,,1,2208
+B3DB_classification_1771,noxiptiline,"n,n-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino)oxyethanamine",CN(C)CCON=C1c2ccccc2CCc2ccccc21,21087.0,,BBB+,"InChI=1S/C19H22N2O/c1-21(2)13-14-22-20-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-10H,11-14H2,1-2H3",-1.0,R1|R7|R13|R19|R6|R24|R27|R27|R27|R29|R30|R30|,training,,1,2208
+B3DB_classification_1772,dexnafenodone,"(2s)-2-[2-(dimethylamino)ethyl]-2-phenyl-3,4-dihydronaphthalen-1-one",CN(C)CC[C@]1(c2ccccc2)CCc2ccccc2C1=O,65834.0,,BBB+,"InChI=1S/C20H23NO/c1-21(2)15-14-20(17-9-4-3-5-10-17)13-12-16-8-6-7-11-18(16)19(20)22/h3-11H,12-15H2,1-2H3/t20-/m0/s1",-1.0,R1|R6|R24|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1773,psilocybine,[3-[2-(dimethylamino)ethyl]-1h-indol-4-yl] dihydrogen phosphate,CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12,10624.0,,BBB+,"InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1774,6304-27-4,"n,n-dimethyl-2-pyridin-2-ylethanamine",CN(C)CCc1ccccn1,80554.0,,BBB+,"InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3",-1.0,R1|R1|R1|R13|R19|R19|R28|R28|R9|R9|R24|R27|R27|R27|R30|R30|R30|,training,,1,2208
+B3DB_classification_1775,dimethazan,"7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione",CN(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C,10612.0,,BBB+,"InChI=1S/C11H17N5O2/c1-13(2)5-6-16-7-12-9-8(16)10(17)15(4)11(18)14(9)3/h7H,5-6H2,1-4H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1777,adinazolam,"1-(8-chloro-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-n,n-dimethylmethanamine",CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,37632.0,,BBB+,"InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1778,pipotiazine,"10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-n,n-dimethylphenothiazine-2-sulfonamide",CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,62867.0,,BBB+,"InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1779,dapoxetine,"(1s)-n,n-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine",CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1,71353.0,,BBB+,"InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1",-1.0,R1|R13|R6|R24|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1792,cinfenine,(e)-n-(2-benzhydryloxyethyl)-n-methyl-3-phenylprop-2-en-1-amine,CN(C/C=C/c1ccccc1)CCOC(c1ccccc1)c1ccccc1,6443800.0,,BBB+,"InChI=1S/C25H27NO/c1-26(19-11-14-22-12-5-2-6-13-22)20-21-27-25(23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-18,25H,19-21H2,1H3/b14-11+",-1.0,R1|R13|R6|R24|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1793,lofepramine,"1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]ethanone;hydron;chloride",CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1,3947.0,,BBB+,"InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1797,temazepam,"7-chloro-3-hydroxy-1-methyl-5-phenyl-3h-1,4-benzodiazepin-2-one",CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,5391.0,,BBB+,"InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3",-1.0,R1|R19|R19|R28|R6|R14|R26|R27|R27|R30|R34|R36|R36|R50|,training,,1,2208
+B3DB_classification_1798,lormetazepam,"7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3h-1,4-benzodiazepin-2-one",CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21,13314.0,,BBB+,"InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|R50|,training,,1,2208
+B3DB_classification_1799,flutemazepam,"7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-methyl-3h-1,4-benzodiazepin-2-one",CN1C(=O)C(O)N=C(c2ccccc2F)c2cc(Cl)ccc21,40344.0,,BBB+,"InChI=1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1800,triflubazam,"1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione",CN1C(=O)CC(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21,31157.0,,BBB+,"InChI=1S/C17H13F3N2O2/c1-21-13-8-7-11(17(18,19)20)9-14(13)22(16(24)10-15(21)23)12-5-3-2-4-6-12/h2-9H,10H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1801,methsuximide(mesuximide),"1,3-dimethyl-3-phenylpyrrolidine-2,5-dione",CN1C(=O)CC(C)(c2ccccc2)C1=O,6476.0,,BBB+,"InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3",-1.0,R1|R13|R19|R6|R14|R23|R27|R27|R30|,training,,1,2208
+B3DB_classification_1803,roxoperone,"8-[4-(4-fluorophenyl)-4-oxobutyl]-2-methyl-2,8-diazaspiro[4.5]decane-1,3-dione",CN1C(=O)CC2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O,71117.0,,BBB+,"InChI=1S/C19H23FN2O3/c1-21-17(24)13-19(18(21)25)8-11-22(12-9-19)10-2-3-16(23)14-4-6-15(20)7-5-14/h4-7H,2-3,8-13H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1807,carburazepam,"7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepine-4-carboxamide",CN1C(=O)CN(C(N)=O)C(c2ccccc2)c2cc(Cl)ccc21,68787.0,,BBB+,"InChI=1S/C17H16ClN3O2/c1-20-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)21(17(19)23)10-15(20)22/h2-9,16H,10H2,1H3,(H2,19,23)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1808,clazolam,"2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one",CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21,24107.0,,BBB+,"InChI=1S/C18H17ClN2O/c1-20-16-7-6-13(19)10-15(16)18-14-5-3-2-4-12(14)8-9-21(18)11-17(20)22/h2-7,10,18H,8-9,11H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1809,tetrazepam,"7-chloro-5-(cyclohexen-1-yl)-1-methyl-3h-1,4-benzodiazepin-2-one",CN1C(=O)CN=C(C2=CCCCC2)c2cc(Cl)ccc21,25215.0,,BBB+,"InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3",-1.0,R1|R13|R19|R6|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1810,menitrazepam,"5-(cyclohexen-1-yl)-1-methyl-7-nitro-3h-1,4-benzodiazepin-2-one",CN1C(=O)CN=C(C2=CCCCC2)c2cc([N+](=O)[O-])ccc21,189875.0,,BBB+,"InChI=1S/C16H17N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1811,nimetazepam,"1-methyl-7-nitro-5-phenyl-3h-1,4-benzodiazepin-2-one",CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,4496.0,,BBB+,"InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1812,fludiazepam,"7-chloro-5-(2-fluorophenyl)-1-methyl-3h-1,4-benzodiazepin-2-one",CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,3369.0,,BBB+,"InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1814,sulazepam,"7-chloro-1-methyl-5-phenyl-3h-1,4-benzodiazepine-2-thione",CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21,17931.0,,BBB+,"InChI=1S/C16H13ClN2S/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",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1815,tenoxicam,"4-hydroxy-2-methyl-1,1-dioxo-n-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide",CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,54677971.0,,BBB-,"InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)",-1.0,R1|R13|R19|R28|R9|R14|R24|R27|R27|R27|R30|R36|,training,,1,2208
+B3DB_classification_1819,atromepine,(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-methyl-2-phenylpropanoate,CN1C2CCC1CC(OC(=O)C(C)(CO)c1ccccc1)C2,71626.0,,BBB+,"InChI=1S/C18H25NO3/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,20H,8-12H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1820,hyoscyamine,(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2s)-3-hydroxy-2-phenylpropanoate,CN1C2CCC1CC(OC(=O)[C@H](CO)c1ccccc1)C2,64692.0,,BBB+,"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-/m1/s1",-1.0,R1|R27|R30|,training,,1,2208
+B3DB_classification_1821,benztropine (benzatropine),3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;sulfuric acid,CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2,2344.0,,BBB+,"InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3",-1.0,R1|R19|R14|R23|R26|R27|R27|R30|,training,,1,2208
+B3DB_classification_1825,danitracen,10-(1-methylpiperidin-4-ylidene)-9h-anthracen-9-ol,CN1CCC(=C2c3ccccc3C(O)c3ccccc32)CC1,35758.0,,BBB+,"InChI=1S/C20H21NO/c1-21-12-10-14(11-13-21)19-15-6-2-4-8-17(15)20(22)18-9-5-3-7-16(18)19/h2-9,20,22H,10-13H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1826,pizotifen,"1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine",CN1CCC(=C2c3ccccc3CCc3sccc32)CC1,27400.0,,BBB+,"InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1827,clopipazan,4-(2-chloroxanthen-9-ylidene)-1-methylpiperidine,CN1CCC(=C2c3ccccc3Oc3ccc(Cl)cc32)CC1,43215.0,,BBB+,"InChI=1S/C19H18ClNO/c1-21-10-8-13(9-11-21)19-15-4-2-3-5-17(15)22-18-7-6-14(20)12-16(18)19/h2-7,12H,8-11H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1828,pimethixene,1-methyl-4-thioxanthen-9-ylidenepiperidine,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,4822.0,,BBB+,"InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1829,dimelazine,"10-[(1,3-dimethylpyrrolidin-3-yl)methyl]phenothiazine",CN1CCC(C)(CN2c3ccccc3Sc3ccccc32)C1,208838.0,,BBB+,"InChI=1S/C19H22N2S/c1-19(11-12-20(2)13-19)14-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1830,hepzidine,"1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine",CN1CCC(OC2c3ccccc3CCc3ccccc32)CC1,70593.0,,BBB+,"InChI=1S/C21H25NO/c1-22-14-12-18(13-15-22)23-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-9,18,21H,10-15H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1834,setiptiline,"4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene",CN1CCC2=C(C1)c1ccccc1Cc1ccccc12,5205.0,,BBB+,"InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1835,citatepine,"18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carbonitrile",CN1CCC2=C(CC1)c1cc(C#N)ccc1Sc1ccccc12,193991.0,,BBB+,"InChI=1S/C20H18N2S/c1-22-10-8-15-16(9-11-22)18-12-14(13-21)6-7-20(18)23-19-5-3-2-4-17(15)19/h2-7,12H,8-11H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1836,erizepine,"8,18-dimethyl-8,18-diazatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene",CN1CCC2=C(CC1)c1ccccc1N(C)c1ccccc12,208930.0,,BBB+,"InChI=1S/C20H22N2/c1-21-13-11-15-16(12-14-21)18-8-4-6-10-20(18)22(2)19-9-5-3-7-17(15)19/h3-10H,11-14H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1837,maroxepin,"18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene",CN1CCC2=C(CC1)c1ccccc1Oc1ccccc12,68858.0,,BBB+,"InChI=1S/C19H19NO/c1-20-12-10-14-15(11-13-20)17-7-3-5-9-19(17)21-18-8-4-2-6-16(14)18/h2-9H,10-13H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1838,pecazine,10-[(1-methylpiperidin-3-yl)methyl]phenothiazine,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,6075.0,,BBB+,"InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1839,homochlorcyclizine,"1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane",CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,3627.0,,BBB+,"InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1841,loprazolam,"(2z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4h-imidazo[1,2-a][1,4]benzodiazepin-1-one",CN1CCN(/C=C2\N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1,3033860.0,,BBB+,"InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14-",-1.0,R1|R13|R6|R14|R23|R24|R27|R30|,training,,1,2208
+B3DB_classification_1844,chlorcyclizine,1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,2710.0,,BBB+,"InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1845,schembl11084330,"(2e)-2-[6-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile",CN1CCN(C2=Cc3cc(Cl)ccc3/C(=C\C#N)c3ccccc32)CC1,6446980.0,,BBB+,"InChI=1S/C22H20ClN3/c1-25-10-12-26(13-11-25)22-15-16-14-17(23)6-7-18(16)20(8-9-24)19-4-2-3-5-21(19)22/h2-8,14-15H,10-13H2,1H3/b20-8+",-1.0,R1|R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_1846,oxacillin,"3-chloro-6-(4-methylpiperazin-1-yl)-11h-benzo[b][1,4]benzodiazepine",CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,135398737.0,,BBB+,"InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3",-1.0,R1|R7|R13|R13|R19|R6|R14|R15|R24|R27|R27|R27|R27|R29|R30|R30|R34|R36|R37|R50|,training,,1,2208
+B3DB_classification_1847,fluperlapine,3-fluoro-6-(4-methylpiperazin-1-yl)-11h-benzo[c][1]benzazepine,CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1,49381.0,,BBB+,"InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1848,perlapine,6-(4-methylpiperazin-1-yl)-11h-benzo[c][1]benzazepine,CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1,16106.0,,BBB+,"InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1849,clothiapine (clotiapine),"8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine",CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1,16351.0,,BBB+,"InChI=1S/C18H18ClN3S/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",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1850,pentiapine,"5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine",CN1CCN(C2=Nc3ccccc3Sc3nccn32)CC1,54742.0,,BBB+,"InChI=1S/C15H17N5S/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15/h2-7H,8-11H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1851,tenilapine,"(2e)-2-[9-(4-methylpiperazin-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile",CN1CCN(C2=Nc3cscc3/C(=C/C#N)c3cscc32)CC1,6450478.0,,BBB+,"InChI=1S/C17H16N4S2/c1-20-4-6-21(7-5-20)17-15-10-22-8-13(15)12(2-3-18)14-9-23-11-16(14)19-17/h2,8-11H,4-7H2,1H3/b12-2+",-1.0,R1|R13|R6|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1852,clorotepine,"1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine",CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1,1238.0,,BBB+,"InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1854,trans-thiothixene,"(9e)-n,n-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide",CN1CCN(CC/C=C2\c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,941650.0,,BBB+,"InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8+",-1.0,R1|R13|R14|R24|R27|R30|,training,,1,2208
+B3DB_classification_1855,ftormetazine,3-(4-methylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one,CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,969494.0,,BBB+,"InChI=1S/C21H22F3N3OS/c1-25-10-12-26(13-11-25)9-8-20(28)27-16-4-2-3-5-18(16)29-19-7-6-15(14-17(19)27)21(22,23)24/h2-7,14H,8-13H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1856,phenobarbital,2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,4917.0,,BBB+,"InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3",-1.0,R1|R13|R19|R6|R14|R24|R26|R27|R27|R27|R30|R30|R36|,training,,1,2208
+B3DB_classification_1857,thioproperazine,"n,n-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide",CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,9429.0,,BBB+,"InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1858,imiclopazine,1-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one,CN1CCN(CCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)C1=O,23896.0,,BBB+,"InChI=1S/C25H32ClN5OS/c1-27-11-17-30(25(27)32)18-16-29-14-12-28(13-15-29)9-4-10-31-21-5-2-3-6-23(21)33-24-8-7-20(26)19-22(24)31/h2-3,5-8,19H,4,9-18H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1866,medazepam,"7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine",CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21,4041.0,,BBB+,"InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|R50|,training,,1,2208
+B3DB_classification_1867,nefopam,"5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine",CN1CCOC(c2ccccc2)c2ccccc2C1,4450.0,,BBB+,"InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|,training,,1,2208
+B3DB_classification_1868,7-k06,,CN1CC[C@@H]2c3cc(Cl)ccc3Oc3ccccc3[C@H]2C1,,,BBB+,"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/t13-,16+/m1/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,1,2208
+B3DB_classification_1871,lortalamine,"(1s)-6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one",CN1CC[C@]23NC(=O)CC(c4cc(Cl)ccc4O2)C3C1,51047.0,,BBB+,"InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/t10?,12?,15-/m0/s1",-1.0,R1|R27|R30|,training,,1,2208
+B3DB_classification_1882,losindole,"(3as,4r,9ar)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole",CN1C[C@@H]2Cc3ccc(Cl)cc3[C@@H](c3ccccc3)[C@@H]2C1,3045392.0,,BBB+,"InChI=1S/C19H20ClN/c1-21-11-15-9-14-7-8-16(20)10-17(14)19(18(15)12-21)13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11-12H2,1H3/t15-,18+,19+/m0/s1",-1.0,R1|R6|R27|R30|,training,,1,2208
+B3DB_classification_1883,org5222,"(2r,6s)-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",CN1C[C@@H]2c3cc(Cl)ccc3Oc3ccccc3[C@@H]2C1,14577080.0,,BBB+,"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/t14-,15+/m0/s1",-1.0,R1|R9|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_1887,granisetron,"1-methyl-n-[(1s,5r)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide",CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,5284566.0,,BBB+,"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)/t12?,13-,14+",-1.0,R1|R15|R27|R27|R30|,training,,1,2208
+B3DB_classification_1888,ricasetron,"3,3-dimethyl-n-[(1s,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2h-indole-1-carboxamide",CN1[C@@H]2CC[C@H]1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2,71785.0,,BBB+,"InChI=1S/C19H27N3O/c1-19(2)12-22(17-7-5-4-6-16(17)19)18(23)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,13-15H,8-12H2,1-3H3,(H,20,23)/t13?,14-,15+",-1.0,R1|R6|R24|R27|R30|,training,,1,2208
+B3DB_classification_1889,mirisetron,"1-cyclohexyl-n-[(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-4-oxoquinoline-3-carboxamide",CN1[C@@H]2CC[C@H]1CC(NC(=O)c1cn(C3CCCCC3)c3ccccc3c1=O)C2,60931.0,,BBB+,"InChI=1S/C24H31N3O2/c1-26-18-11-12-19(26)14-16(13-18)25-24(29)21-15-27(17-7-3-2-4-8-17)22-10-6-5-9-20(22)23(21)28/h5-6,9-10,15-19H,2-4,7-8,11-14H2,1H3,(H,25,29)/t16?,18-,19+",-1.0,R1|R6|R24|R27|R30|,training,,1,2208
+B3DB_classification_1891,tianeptine,"7-[(3-chloro-6-methyl-5,5-dioxo-11h-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid",CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,68870.0,,BBB+,"InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|R37|,training,,1,2208
+B3DB_classification_1892,tuclazepam,"[2-chloro-5-(2-chlorophenyl)-1-methyl-3h-1,4-benzodiazepin-2-yl]methanol",CN1c2ccccc2C(c2ccccc2Cl)=NCC1(Cl)CO,3050405.0,,BBB+,"InChI=1S/C17H16Cl2N2O/c1-21-15-9-5-3-7-13(15)16(20-10-17(21,19)11-22)12-6-2-4-8-14(12)18/h2-9,22H,10-11H2,1H3",-1.0,R1|R13|R27|R30|,training,,1,2208
+B3DB_classification_1895,sertraline,"7-chloro-4-hydroxy-n-methyl-5-phenyl-3h-1,4-benzodiazepin-2-imine",CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,2712.0,,BBB+,"InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3",-1.0,R1|R7|R6|R14|R14|R15|R23|R26|R27|R27|R29|R30|R30|R36|R50|,training,,1,2208
+B3DB_classification_1896,clothixamide,3-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]-n-methylpropanamide,CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1,20495.0,,BBB+,"InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17H,4,10-16H2,1H3,(H,26,29)",-1.0,R1|R19|R27|R30|,training,,1,2208
+B3DB_classification_1898,fluzinamide,n-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carboxamide,CNC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1,53467.0,,BBB+,"InChI=1S/C12H13F3N2O2/c1-16-11(18)17-6-10(7-17)19-9-4-2-3-8(5-9)12(13,14)15/h2-5,10H,6-7H2,1H3,(H,16,18)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1901,methoxyphedrine,1-(4-methoxyphenyl)-2-(methylamino)propan-1-one,CNC(C)C(=O)c1ccc(OC)cc1,216281.0,,BBB-,"InChI=1S/C11H15NO2/c1-8(12-2)11(13)9-4-6-10(14-3)7-5-9/h4-8,12H,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1902,hydroxyephedrine,4-[1-hydroxy-2-(methylamino)propyl]phenol,CNC(C)C(O)c1ccc(O)cc1,9701.0,,BBB-,"InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3",-1.0,R1|R19|R6|R14|R27|R27|R30|,training,,1,2208
+B3DB_classification_1904,nomelidine,(z)-3-(4-bromophenyl)-n-methyl-3-pyridin-3-ylprop-2-en-1-amine,CNC/C=C(/c1ccc(Br)cc1)c1cccnc1,5378630.0,,BBB+,"InChI=1S/C15H15BrN2/c1-17-10-8-15(13-3-2-9-18-11-13)12-4-6-14(16)7-5-12/h2-9,11,17H,10H2,1H3/b15-8-",-1.0,R1|R13|R6|R24|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1911,dl-adrenaline,"4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol",CNCC(O)c1ccc(O)c(O)c1,838.0,,BBB-,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3",-1.0,R1|R19|R19|R28|R27|R27|R30|R36|,training,,1,2208
+B3DB_classification_1912,pivenfrine,"[3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate",CNCC(O)c1cccc(OC(=O)C(C)(C)C)c1,130545.0,,BBB-,"InChI=1S/C14H21NO3/c1-14(2,3)13(17)18-11-7-5-6-10(8-11)12(16)9-15-4/h5-8,12,15-16H,9H2,1-4H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1913,benzoctamine,"n-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine",CNCC12CCC(c3ccccc31)c1ccccc12,28425.0,,BBB+,"InChI=1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1914,duloxetine,n-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine,CNCCC(Oc1cccc2ccccc12)c1cccs1,122252.0,,BBB+,"InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3",-1.0,R1|R19|R14|R23|R27|R27|R30|R37|,training,,1,2208
+B3DB_classification_1915,nisoxetine,3-(2-methoxyphenoxy)-n-methyl-3-phenylpropan-1-amine,CNCCC(Oc1ccccc1OC)c1ccccc1,4500.0,,BBB+,"InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1916,litracen,"3-(10,10-dimethylanthracen-9-ylidene)-n-methylpropan-1-amine",CNCCC=C1c2ccccc2C(C)(C)c2ccccc21,82730.0,,BBB+,"InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1917,octriptyline,"n-methyl-3-(11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene)propan-1-amine",CNCCC=C1c2ccccc2C2CC2c2ccccc21,40029.0,,BBB+,"InChI=1S/C20H21N/c1-21-12-6-11-16-14-7-2-4-9-17(14)19-13-20(19)18-10-5-3-8-15(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1918,amedalin,3-methyl-3-[3-(methylamino)propyl]-1-phenylindol-2-one,CNCCCC1(C)C(=O)N(c2ccccc2)c2ccccc21,31075.0,,BBB+,"InChI=1S/C19H22N2O/c1-19(13-8-14-20-2)16-11-6-7-12-17(16)21(18(19)22)15-9-4-3-5-10-15/h3-7,9-12,20H,8,13-14H2,1-2H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1919,daledalin,n-methyl-3-(3-methyl-1-phenyl-2h-indol-3-yl)propan-1-amine,CNCCCC1(C)CN(c2ccccc2)c2ccccc21,31707.0,,BBB+,"InChI=1S/C19H24N2/c1-19(13-8-14-20-2)15-21(16-9-4-3-5-10-16)18-12-7-6-11-17(18)19/h3-7,9-12,20H,8,13-15H2,1-2H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1920,talopram,"3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-n-methylpropan-1-amine",CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21,23573.0,,BBB+,"InChI=1S/C20H25NO/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",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1921,protriptyline,"n-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine",CNCCCC1c2ccccc2C=Cc2ccccc21,4976.0,,BBB+,"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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R26|R27|R27|R27|R27|R30|R30|R36|,training,,1,2208
+B3DB_classification_1923,mezepine,"3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-n-methylpropan-1-amine",CNCCCN1Cc2ccccc2Cc2ccccc21,3047746.0,,BBB+,"InChI=1S/C18H22N2/c1-19-11-6-12-20-14-17-9-3-2-7-15(17)13-16-8-4-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1924,monometacrine,"3-(9,9-dimethylacridin-10-yl)-n-methylpropan-1-amine",CNCCCN1c2ccccc2C(C)(C)c2ccccc21,145765.0,,BBB+,"InChI=1S/C19H24N2/c1-19(2)15-9-4-6-11-17(15)21(14-8-13-20-3)18-12-7-5-10-16(18)19/h4-7,9-12,20H,8,13-14H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1925,tofenacin,n-methyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine,CNCCOC(c1ccccc1)c1ccccc1C,25315.0,,BBB+,"InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)17(19-13-12-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1929,tomoxetine,(3r)-n-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine,CNCC[C@@H](Oc1ccccc1C)c1ccccc1,54841.0,,BBB+,"InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1",-1.0,R1|R27|R27|R30|R30|R34|,training,,1,2208
+B3DB_classification_1931,levoprotiline,"(2r)-1-(methylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-ol",CNC[C@H](O)CC12CCC(c3ccccc31)c1ccccc12,53511.0,,BBB+,"InChI=1S/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3/t14-,15?,20?/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1932,epinephrine,"4-[(1r)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol",CNC[C@H](O)c1ccc(O)c(O)c1,5816.0,,BBB-,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",-1.0,R1|R6|R9|R24|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1934,ephedrine,"(1r,2s)-2-(methylamino)-1-phenylpropan-1-ol",CN[C@@H](C)[C@H](O)c1ccccc1,9294.0,,BBB-,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1",-1.0,R1|R15|R27|R30|,training,,1,2208
+B3DB_classification_1941,nemonapride,"n-[(2r,3r)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide",CNc1cc(OC)c(C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@@H]2C)cc1Cl,156333.0,,BBB+,"InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1",-1.0,R1|R24|R27|R30|,training,,1,2208
+B3DB_classification_1970,dimethyl terephthalate,"dimethyl benzene-1,4-dicarboxylate",COC(=O)c1ccc(C(=O)OC)cc1,8441.0,,BBB+,"InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3",-1.0,R1|R13|R27|R30|,training,,1,2208
+B3DB_classification_1971,metomidate,methyl 3-(1-phenylethyl)imidazole-4-carboxylate,COC(=O)c1cncn1C(C)c1ccccc1,21474.0,,BBB+,"InChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_1984,ocfentanil,n-(2-fluorophenyl)-2-methoxy-n-[1-(2-phenylethyl)piperidin-4-yl]acetamide,COCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1,60575.0,,BBB+,"InChI=1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_1989,metaclazepam,"7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine",COCC1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1C,71272.0,,BBB+,"InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3",-1.0,R1|R19|R6|R14|R27|R27|R30|,training,,1,2208
+B3DB_classification_1993,motrazepam,"1-(methoxymethyl)-7-nitro-5-phenyl-3h-1,4-benzodiazepin-2-one",COCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,65764.0,,BBB+,"InChI=1S/C17H15N3O4/c1-24-11-19-15-8-7-13(20(22)23)9-14(15)17(18-10-16(19)21)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2019,cinoctramide,"(e)-1-(azocan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one",COc1cc(/C=C/C(=O)N2CCCCCCC2)cc(OC)c1OC,6443803.0,,BBB+,"InChI=1S/C19H27NO4/c1-22-16-13-15(14-17(23-2)19(16)24-3)9-10-18(21)20-11-7-5-4-6-8-12-20/h9-10,13-14H,4-8,11-12H2,1-3H3/b10-9+",-1.0,R1|R13|R6|R24|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2020,cintriamide,"(e)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide",COc1cc(/C=C/C(N)=O)cc(OC)c1OC,6154037.0,,BBB+,"InChI=1S/C12H15NO4/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H2,13,14)/b5-4+",-1.0,R1|R13|R6|R24|R27|R30|,training,,1,2208
+B3DB_classification_2022,roletamide,"(e)-3-(2,5-dihydropyrrol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one",COc1cc(C(=O)/C=C/N2CC=CC2)cc(OC)c1OC,6433520.0,,BBB+,"InChI=1S/C16H19NO4/c1-19-14-10-12(11-15(20-2)16(14)21-3)13(18)6-9-17-7-4-5-8-17/h4-6,9-11H,7-8H2,1-3H3/b9-6+",-1.0,R1|R13|R6|R24|R27|R30|,training,,1,2208
+B3DB_classification_2023,trocimine,"azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone",COc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC,26650.0,,BBB+,"InChI=1S/C17H25NO4/c1-20-14-11-13(12-15(21-2)16(14)22-3)17(19)18-9-7-5-4-6-8-10-18/h11-12H,4-10H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2024,trimetozine,"morpholin-4-yl-(3,4,5-trimethoxyphenyl)methanone",COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,12478.0,,BBB+,"InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2025,metofenazate,"2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate",COc1cc(C(=O)OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc(OC)c1OC,9800.0,,BBB+,"InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2026,iloperidone,"1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone",COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,71360.0,,BBB+,"InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3",-1.0,R1|R13|R19|R6|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2027,mescaline,"2-(3,4,5-trimethoxyphenyl)ethanamine",COc1cc(CCN)cc(OC)c1OC,4076.0,,BBB+,"InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3",-1.0,R1|R13|R27|R30|,training,,1,2208
+B3DB_classification_2030,oxypertine,"5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1h-indole",COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC,4640.0,,BBB+,"InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2031,milipertine,"5,6-dimethoxy-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1h-indole",COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4OC)CC3)c2cc1OC,32345.0,,BBB+,"InChI=1S/C24H31N3O3/c1-17-18(19-15-23(29-3)24(30-4)16-20(19)25-17)9-10-26-11-13-27(14-12-26)21-7-5-6-8-22(21)28-2/h5-8,15-16,25H,9-14H2,1-4H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2040,ensaculin,"7-methoxy-6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3,4-dimethylchromen-2-one",COc1cc2oc(=O)c(C)c(C)c2cc1OCCCN1CCN(c2ccccc2OC)CC1,208923.0,,BBB+,"InChI=1S/C26H32N2O5/c1-18-19(2)26(29)33-23-17-24(31-4)25(16-20(18)23)32-15-7-10-27-11-13-28(14-12-27)21-8-5-6-9-22(21)30-3/h5-6,8-9,16-17H,7,10-15H2,1-4H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2042,prideperone,5-cyano-n-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxybenzamide,COc1ccc(C#N)cc1C(=O)NCCN1CCC(C(=O)c2ccc(F)cc2)CC1,3050428.0,,BBB+,"InChI=1S/C23H24FN3O3/c1-30-21-7-2-16(15-25)14-20(21)23(29)26-10-13-27-11-8-18(9-12-27)22(28)17-3-5-19(24)6-4-17/h2-7,14,18H,8-13H2,1H3,(H,26,29)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2044,tamolarizine,"2-(4-benzhydrylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanol",COc1ccc(C(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC,146396.0,,BBB+,"InChI=1S/C27H32N2O3/c1-31-25-14-13-23(19-26(25)32-2)24(30)20-28-15-17-29(18-16-28)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,24,27,30H,15-18,20H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2046,brn 0626697,"1-(3-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine",COc1ccc(CCN2CCN(c3cccc(Cl)c3)CC2)cc1OC,71066.0,,BBB+,"InChI=1S/C20H25ClN2O2/c1-24-19-7-6-16(14-20(19)25-2)8-9-22-10-12-23(13-11-22)18-5-3-4-17(21)15-18/h3-7,14-15H,8-13H2,1-2H3",-1.0,R1|R13|R27|R30|,training,,1,2208
+B3DB_classification_2049,hydroxindasol,3-(2-aminoethyl)-1-[(4-methoxyphenyl)methyl]-2-methylindol-5-ol,COc1ccc(Cn2c(C)c(CCN)c3cc(O)ccc32)cc1,216254.0,,BBB+,"InChI=1S/C19H22N2O2/c1-13-17(9-10-20)18-11-15(22)5-8-19(18)21(13)12-14-3-6-16(23-2)7-4-14/h3-8,11,22H,9-10,12,20H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2052,sulmepride,2-methoxy-n-[(1-methylpyrrolidin-2-yl)methyl]-5-sulfamoylbenzamide,COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CCCN1C,3018598.0,,BBB+,"InChI=1S/C14H21N3O4S/c1-17-7-3-4-10(17)9-16-14(18)12-8-11(22(15,19)20)5-6-13(12)21-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,18)(H2,15,19,20)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2053,flubepride,n-[[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide,COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CCCN1Cc1ccc(F)cc1,216225.0,,BBB+,"InChI=1S/C20H24FN3O4S/c1-28-19-9-8-17(29(22,26)27)11-18(19)20(25)23-12-16-3-2-10-24(16)13-14-4-6-15(21)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,25)(H2,22,26,27)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2054,ciladopa,"2-[4-[(2s)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one",COc1ccc([C@H](O)CN2CCN(c3cccccc3=O)CC2)cc1OC,133371.0,,BBB+,"InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3/t19-/m1/s1",-1.0,R1|R13|R6|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2055,mindoperone,1-(4-fluorophenyl)-4-[4-(6-methoxy-2-methyl-1h-indol-3-yl)piperidin-1-yl]butan-1-one,COc1ccc2c(C3CCN(CCCC(=O)c4ccc(F)cc4)CC3)c(C)[nH]c2c1,172296.0,,BBB+,"InChI=1S/C25H29FN2O2/c1-17-25(22-10-9-21(30-2)16-23(22)27-17)19-11-14-28(15-12-19)13-3-4-24(29)18-5-7-20(26)8-6-18/h5-10,16,19,27H,3-4,11-15H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2056,dimeprozan,"(3e)-3-(2-methoxyxanthen-9-ylidene)-n,n-dimethylpropan-1-amine",COc1ccc2c(c1)/C(=C/CCN(C)C)c1ccccc1O2,6445008.0,,BBB+,"InChI=1S/C19H21NO2/c1-20(2)12-6-8-15-16-7-4-5-9-18(16)22-19-11-10-14(21-3)13-17(15)19/h4-5,7-11,13H,6,12H2,1-3H3/b15-8+",-1.0,R1|R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_2057,metoxepin,1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine,COc1ccc2c(c1)C(N1CCN(C)CC1)=Cc1ccccc1O2,32226.0,,BBB+,"InChI=1S/C20H22N2O2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,13-14H,9-12H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2058,meprotixol,9-[3-(dimethylamino)propyl]-2-methoxythioxanthen-9-ol,COc1ccc2c(c1)C(O)(CCCN(C)C)c1ccccc1S2,71195.0,,BBB+,"InChI=1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2060,perimetazine,1-[3-(2-methoxyphenothiazin-10-yl)-2-methylpropyl]piperidin-4-ol,COc1ccc2c(c1)N(CC(C)CN1CCC(O)CC1)c1ccccc1S2,62870.0,,BBB+,"InChI=1S/C22H28N2O2S/c1-16(14-23-11-9-17(25)10-12-23)15-24-19-5-3-4-6-21(19)27-22-8-7-18(26-2)13-20(22)24/h3-8,13,16-17,25H,9-12,14-15H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2061,oxyridazine,2-methoxy-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine,COc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,65612.0,,BBB+,"InChI=1S/C21H26N2OS/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",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2062,methopromazine,"3-(2-methoxyphenothiazin-10-yl)-n,n-dimethylpropan-1-amine",COc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,18847.0,,BBB+,"InChI=1S/C18H22N2OS/c1-19(2)11-6-12-20-15-7-4-5-8-17(15)22-18-10-9-14(21-3)13-16(18)20/h4-5,7-10,13H,6,11-12H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2063,methotrimeprazine,"(2r)-3-(2-methoxyphenothiazin-10-yl)-n,n,2-trimethylpropan-1-amine",COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,72287.0,,BBB+,"InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1",-1.0,R1|R1|R27|R27|R27|R30|R30|R30|,training,,1,2208
+B3DB_classification_2070,tropapride,"n-[(1s,5r)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dimethoxybenzamide",COc1cccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC,71148.0,,BBB+,"InChI=1S/C23H28N2O3/c1-27-21-10-6-9-20(22(21)28-2)23(26)24-17-13-18-11-12-19(14-17)25(18)15-16-7-4-3-5-8-16/h3-10,17-19H,11-15H2,1-2H3,(H,24,26)/t17?,18-,19+",-1.0,R1|R6|R24|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2079,enciprazine,"1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol",COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1,50222.0,,BBB+,"InChI=1S/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2080,fluanisone,1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one,COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1,15139.0,,BBB+,"InChI=1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2081,anisopirol,1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-ol,COc1ccccc1N1CCN(CCCC(O)c2ccc(F)cc2)CC1,13333.0,,BBB+,"InChI=1S/C21H27FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11,20,25H,4,6,12-16H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2082,zoloperone,"4-(4-fluorophenyl)-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3h-1,3-oxazol-2-one",COc1ccccc1N1CCN(CCc2oc(=O)[nH]c2-c2ccc(F)cc2)CC1,68696.0,,BBB+,"InChI=1S/C22H24FN3O3/c1-28-19-5-3-2-4-18(19)26-14-12-25(13-15-26)11-10-20-21(24-22(27)29-20)16-6-8-17(23)9-7-16/h2-9H,10-15H2,1H3,(H,24,27)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2083,methocarbamol,[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate,COc1ccccc1OCC(O)COC(N)=O,4107.0,,BBB+,"InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)",-1.0,R1|R14|R15|R23|R27|R30|,training,,1,2208
+B3DB_classification_2086,fosazepam,"7-chloro-1-(dimethylphosphorylmethyl)-5-phenyl-3h-1,4-benzodiazepin-2-one",CP(C)(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,37114.0,,BBB+,"InChI=1S/C18H18ClN2O2P/c1-24(2,23)12-21-16-9-8-14(19)10-15(16)18(20-11-17(21)22)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2087,florfenicol,"2,2-dichloro-n-[(1r,2s)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide",CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1,114811.0,,BBB+,"InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1",-1.0,R1|R6|R27|R30|,training,,1,2208
+B3DB_classification_2088,thiamphenicol,"2,2-dichloro-n-[(1r,2r)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide",CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1,27200.0,,BBB+,"InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1",-1.0,R1|R6|R27|R30|,training,,1,2208
+B3DB_classification_2089,metopimazine,1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide,CS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(N)=O)CC1)c1ccccc1S2,26388.0,,BBB+,"InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2092,69217-67-0,(4-acetamidophenyl) (2s)-2-acetamido-4-methylsulfanylbutanoate,CSCC[C@H](NC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1,3034043.0,,BBB+,"InChI=1S/C15H20N2O4S/c1-10(18)16-12-4-6-13(7-5-12)21-15(20)14(8-9-22-3)17-11(2)19/h4-7,14H,8-9H2,1-3H3,(H,16,18)(H,17,19)/t14-/m0/s1",-1.0,R1|R13|R27|R30|,training,,1,2208
+B3DB_classification_2095,metitepine(methiothepin),"1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine",CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2,4106.0,,BBB+,"InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2096,methiomeprazine(levometiomeprazine),"n,n,2-trimethyl-3-(2-methylsulfanylphenothiazin-10-yl)propan-1-amine",CSc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,26430.0,,BBB+,"InChI=1S/C19H24N2S2/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3",-1.0,R1|R19|R6|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2106,oxazolam,"(2r,11bs)-10-chloro-2-methyl-11b-phenyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one",C[C@@H]1CN2CC(=O)Nc3ccc(Cl)cc3[C@]2(c2ccccc2)O1,62779.0,,BBB+,"InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-,18+/m1/s1",-1.0,R1|R27|R30|,training,,1,2208
+B3DB_classification_2116,meclonazepam,"(3s)-5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one",C[C@@H]1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O,3033985.0,,BBB+,"InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1",-1.0,R1|R13|R6|R27|R30|,training,,1,2208
+B3DB_classification_2118,carbidopa,"(2s)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid",C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O,34359.0,,BBB-,"InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1",-1.0,R1|R7|R6|R9|R24|R27|R27|R29|R30|R30|,training,,1,2208
+B3DB_classification_2120,cathinone,(2s)-2-amino-1-phenylpropan-1-one,C[C@H](N)C(=O)c1ccccc1,62258.0,,BBB+,"InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1",-1.0,R1|R13|R6|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2121,"dextroamphetamine, dexedrine",(2s)-1-phenylpropan-2-amine,C[C@H](N)Cc1ccccc1,5826.0,,BBB+,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1",-1.0,R1|R13|R6|R9|R9|R26|R27|R27|R27|R27|R30|R30|R37|,training,,1,2208
+B3DB_classification_2122,metaraminol,"3-[(1r,2s)-2-amino-1-hydroxypropyl]phenol",C[C@H](N)[C@H](O)c1cccc(O)c1,5906.0,,BBB-,"InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1",-1.0,R1|R9|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_2133,phendimetrazine,"(2s,3s)-3,4-dimethyl-2-phenylmorpholine",C[C@H]1[C@H](c2ccccc2)OCCN1C,30487.0,,BBB+,"InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m0/s1",-1.0,R1|R13|R6|R27|R30|,training,,1,2208
+B3DB_classification_2134,fluotracen,"n,n-dimethyl-3-[(9r,10s)-10-methyl-2-(trifluoromethyl)-9,10-dihydroanthracen-9-yl]propan-1-amine",C[C@H]1c2ccccc2[C@@H](CCCN(C)C)c2cc(C(F)(F)F)ccc21,3034390.0,,BBB+,"InChI=1S/C21H24F3N/c1-14-16-7-4-5-8-18(16)19(9-6-12-25(2)3)20-13-15(21(22,23)24)10-11-17(14)20/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3/t14-,19+/m0/s1",-1.0,R1|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2153,schembl2734225,"(3z)-3-(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-n,n-dimethylpropan-1-amine oxide",C[N+](C)([O-])CC/C=C1/c2ccccc2C=Cc2c(Cl)cccc21,6436093.0,,BBB+,"InChI=1S/C20H20ClNO/c1-22(2,23)14-6-10-17-16-8-4-3-7-15(16)12-13-19-18(17)9-5-11-20(19)21/h3-5,7-13H,6,14H2,1-2H3/b17-10-",-1.0,R1|R13|R6|R24|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2154,amitriptylinoxide,"n,n-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine oxide",C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21,20313.0,,BBB+,"InChI=1S/C20H23NO/c1-21(2,22)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",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|R37|,training,,1,2208
+B3DB_classification_2155,imipraminoxide,"3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n,n-dimethylpropan-1-amine oxide",C[N+](C)([O-])CCCN1c2ccccc2CCc2ccccc21,65589.0,,BBB+,"InChI=1S/C19H24N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11H,7,12-15H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2156,glycopyrrolate,"(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bromide",C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,3494.0,,BBB-,"InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1",-1.0,R1|R13|R14|R27|R30|,training,,1,2208
+B3DB_classification_2157,mepenzolatebromide,"(1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate;bromide",C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,4057.0,,BBB-,"InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1",-1.0,R1|R13|R14|R27|R30|,training,,1,2208
+B3DB_classification_2158,atropine oxide,(8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate,C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,20710.0,,BBB+,"InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3",-1.0,R1|R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_2159,clidinium,"(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate;bromide",C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,2784.0,,BBB-,"InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1",-1.0,R1|R13|R28|R14|R27|R30|,training,,1,2208
+B3DB_classification_2162,razobazam,"3,8-dimethyl-4-phenyl-2h-pyrazolo[3,4-b][1,4]diazepine-5,7-dione",Cc1[nH]nc2c1N(c1ccccc1)C(=O)CC(=O)N2C,71228.0,,BBB+,"InChI=1S/C14H14N4O2/c1-9-13-14(16-15-9)17(2)11(19)8-12(20)18(13)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,15,16)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2168,premazepam,"6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one",Cc1c2c(cn1C)NC(=O)CN=C2c1ccccc1,72104.0,,BBB+,"InChI=1S/C15H15N3O/c1-10-14-12(9-18(10)2)17-13(19)8-16-15(14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,17,19)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2170,moxiraprine,4-[5-methyl-6-(2-morpholin-4-ylethylamino)pyridazin-3-yl]phenol,Cc1cc(-c2ccc(O)cc2)nnc1NCCN1CCOCC1,71258.0,,BBB+,"InChI=1S/C17H22N4O2/c1-13-12-16(14-2-4-15(22)5-3-14)19-20-17(13)18-6-7-21-8-10-23-11-9-21/h2-5,12,22H,6-11H2,1H3,(H,18,20)",-1.0,R1|R13|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2174,isocarboxazid,"n'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide",Cc1cc(C(=O)NNCc2ccccc2)no1,3759.0,,BBB+,"InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2178,mepiprazole,1-(3-chlorophenyl)-4-[2-(5-methyl-1h-pyrazol-3-yl)ethyl]piperazine,Cc1cc(CCN2CCN(c3cccc(Cl)c3)CC2)n[nH]1,71897.0,,BBB+,"InChI=1S/C16H21ClN4/c1-13-11-15(19-18-13)5-6-20-7-9-21(10-8-20)16-4-2-3-14(17)12-16/h2-4,11-12H,5-10H2,1H3,(H,18,19)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2180,brl52580,"4-hydroxy-2-methyl-n-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxamide",Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,54677972.0,,BBB-,"InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)",-1.0,R1|R13|R19|R28|R9|R14|R24|R27|R27|R30|R36|,training,,1,2208
+B3DB_classification_2181,soretolide,"2,6-dimethyl-n-(5-methyl-1,2-oxazol-3-yl)benzamide",Cc1cc(NC(=O)c2c(C)cccc2C)no1,198730.0,,BBB+,"InChI=1S/C13H14N2O2/c1-8-5-4-6-9(2)12(8)13(16)14-11-7-10(3)17-15-11/h4-7H,1-3H3,(H,14,15,16)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2182,flumezapine,"7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10h-thieno[2,3-b][1,5]benzodiazepine",Cc1cc2c(s1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1,135413528.0,,BBB+,"InChI=1S/C17H19FN4S/c1-11-9-13-16(22-7-5-21(2)6-8-22)19-15-10-12(18)3-4-14(15)20-17(13)23-11/h3-4,9-10,20H,5-8H2,1-2H3",-1.0,R1|R13|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2184,moperone,1-(4-fluorophenyl)-4-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]butan-1-one,Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1,4249.0,,BBB+,"InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2187,tolufazepam,"7-chloro-5-(2-chlorophenyl)-1-[2-(4-methylphenyl)sulfonylethyl]-3h-1,4-benzodiazepin-2-one",Cc1ccc(S(=O)(=O)CCN2C(=O)CN=C(c3ccccc3Cl)c3cc(Cl)ccc32)cc1,65647.0,,BBB+,"InChI=1S/C24H20Cl2N2O3S/c1-16-6-9-18(10-7-16)32(30,31)13-12-28-22-11-8-17(25)14-20(22)24(27-15-23(28)29)19-4-2-3-5-21(19)26/h2-11,14H,12-13,15H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2188,tolazamide,1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,5503.0,,BBB-,"InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)",-1.0,R1|R13|R14|R15|R23|R27|R30|,training,,1,2208
+B3DB_classification_2189,metiapine,"8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine",Cc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1ccccc1S2,22047.0,,BBB+,"InChI=1S/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2193,ropizine,(z)-n-(4-benzhydrylpiperazin-1-yl)-1-(6-methylpyridin-2-yl)methanimine,Cc1cccc(/C=N\N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1,9568666.0,,BBB+,"InChI=1S/C24H26N4/c1-20-9-8-14-23(26-20)19-25-28-17-15-27(16-18-28)24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-14,19,24H,15-18H2,1H3/b25-19-",-1.0,R1|R13|R6|R24|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2194,nefiracetam,"n-(2,6-dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide",Cc1cccc(C)c1NC(=O)CN1CCCC1=O,71157.0,,BBB+,"InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2195,ameltolide,"4-amino-n-(2,6-dimethylphenyl)benzamide",Cc1cccc(C)c1NC(=O)c1ccc(N)cc1,13086.0,,BBB+,"InChI=1S/C15H16N2O/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2200,tolpiprazole,1-(3-methylphenyl)-4-[2-(5-methyl-1h-pyrazol-3-yl)ethyl]piperazine,Cc1cccc(N2CCN(CCc3cc(C)[nH]n3)CC2)c1,3084338.0,,BBB+,"InChI=1S/C17H24N4/c1-14-4-3-5-17(12-14)21-10-8-20(9-11-21)7-6-16-13-15(2)18-19-16/h3-5,12-13H,6-11H2,1-2H3,(H,18,19)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2202,org4428,,Cc1cccc2c1Oc1ccccc1[C@@]1(O)CCN(C)C[C@H]21,,,BBB+,"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+/m1/s1",-1.0,R1|R9|R24|R27|R30|,training,,1,2208
+B3DB_classification_2203,org32104,,Cc1cccc2c1Oc1ccccc1[C@@]1(O)CCNC[C@H]21,,,BBB+,"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/t15-,18+/m1/s1",-1.0,R1|R28|R9|R27|R27|R30|,training,,1,2208
+B3DB_classification_2206,toprilidine,1-(2-methylphenyl)-4-(3-pyridin-2-yloxypropyl)piperazine,Cc1ccccc1N1CCN(CCCOc2ccccn2)CC1,68710.0,,BBB+,"InChI=1S/C19H25N3O/c1-17-7-2-3-8-18(17)22-14-12-21(13-15-22)11-6-16-23-19-9-4-5-10-20-19/h2-5,7-10H,6,11-16H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2213,ocaperidone,"3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one",Cc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1,71351.0,,BBB+,"InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3",-1.0,R1|R13|R19|R6|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2215,setoperone,"6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one",Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3)CC1)CCS2,68604.0,,BBB+,"InChI=1S/C21H24FN3O2S/c1-14-18(20(27)25-12-13-28-21(25)23-14)8-11-24-9-6-16(7-10-24)19(26)15-2-4-17(22)5-3-15/h2-5,16H,6-13H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2216,9-oh-risperidone,"(9r)-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)CCC[C@H]2O,9802545.0,,BBB+,"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/t19-/m1/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,1,2208
+B3DB_classification_2217,batelapine,"2-methyl-5-(4-methylpiperazin-1-yl)-11h-[1,2,4]triazolo[1,5-c][1,3]benzodiazepine",Cc1nc2n(n1)C(N1CCN(C)CC1)=Nc1ccccc1C2,60717.0,,BBB+,"InChI=1S/C16H20N6/c1-12-17-15-11-13-5-3-4-6-14(13)18-16(22(15)19-12)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3",-1.0,R1|R13|R19|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2221,efetozole,2-methyl-1-(1-phenylethyl)imidazole,Cc1nccn1C(C)c1ccccc1,208911.0,,BBB+,"InChI=1S/C12H14N2/c1-10(12-6-4-3-5-7-12)14-9-8-13-11(14)2/h3-10H,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2225,zolazepam,"4-(2-fluorophenyl)-1,3,8-trimethyl-6h-pyrazolo[3,4-e][1,4]diazepin-7-one",Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C,35775.0,,BBB+,"InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2226,zomebazam,"1,3,8-trimethyl-4-phenylpyrazolo[3,4-b][1,4]diazepine-5,7-dione",Cc1nn(C)c2c1N(c1ccccc1)C(=O)CC(=O)N2C,132677.0,,BBB+,"InChI=1S/C15H16N4O2/c1-10-14-15(18(3)16-10)17(2)12(20)9-13(21)19(14)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2232,brotizolam,"4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene",Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,2451.0,,BBB+,"InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3",-1.0,R1|R13|R19|R6|R14|R24|R27|R27|R27|R30|R30|R37|,training,,1,2208
+B3DB_classification_2237,difencloxazine,4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]morpholine,Clc1ccc(C(OCCN2CCOCC2)c2ccccc2)cc1,9973981.0,,BBB+,"InChI=1S/C19H22ClNO2/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)23-15-12-21-10-13-22-14-11-21/h1-9,19H,10-15H2",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2239,lorcinadol,3-chloro-6-[4-[(e)-3-phenylprop-2-enyl]piperazin-1-yl]pyridazine,Clc1ccc(N2CCN(C/C=C/c3ccccc3)CC2)nn1,6436126.0,,BBB+,"InChI=1S/C17H19ClN4/c18-16-8-9-17(20-19-16)22-13-11-21(12-14-22)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2/b7-4+",-1.0,R1|R13|R6|R24|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2242,nuclotixene,3-[(e)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane,Clc1ccc2c(c1)/C(=C/C1CN3CCC1CC3)c1ccccc1S2,6441385.0,,BBB+,"InChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2/b18-11+",-1.0,R1|R27|R30|,training,,1,2208
+B3DB_classification_2243,estazolam,"8-chloro-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine",Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,3261.0,,BBB+,"InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2",-1.0,R1|R13|R19|R6|R14|R15|R23|R24|R26|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2244,7-k10,,Clc1ccc2c(c1)[C@H]1CCNC[C@@H]1c1ccccc1O2,,,BBB+,"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/t12-,15+/m1/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,1,2208
+B3DB_classification_2245,org30526,"(2r,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]1c1ccccc1O2,93535113.0,,BBB+,"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+/m0/s1",-1.0,R1|R28|R9|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_2248,ciclotizolam,"4-bromo-7-(2-chlorophenyl)-13-cyclohexyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene",Clc1ccccc1C1=NCc2nnc(C3CCCCC3)n2-c2sc(Br)cc21,71949.0,,BBB+,"InChI=1S/C20H18BrClN4S/c21-16-10-14-18(13-8-4-5-9-15(13)22)23-11-17-24-25-19(26(17)20(14)27-16)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2250,tameridone,"7-[2-[4-(1h-indol-3-yl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione",Cn1c(=O)c2c(ncn2CCN2CCC(c3c[nH]c4ccccc34)CC2)n(C)c1=O,71304.0,,BBB+,"InChI=1S/C22H26N6O2/c1-25-20-19(21(29)26(2)22(25)30)28(14-24-20)12-11-27-9-7-15(8-10-27)17-13-23-18-6-4-3-5-16(17)18/h3-6,13-15,23H,7-12H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2251,theodrenaline,"7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione",Cn1c(=O)c2c(ncn2CCNCC(O)c2ccc(O)c(O)c2)n(C)c1=O,71857.0,,BBB-,"InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2252,enpiprazole,1-(2-chlorophenyl)-4-[2-(1-methylpyrazol-4-yl)ethyl]piperazine,Cn1cc(CCN2CCN(c3ccccc3Cl)CC2)cn1,208921.0,,BBB+,"InChI=1S/C16H21ClN4/c1-19-13-14(12-18-19)6-7-20-8-10-21(11-9-20)16-5-3-2-4-15(16)17/h2-5,12-13H,6-11H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2259,cyclophenazine,10-[3-(4-cyclopropylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine,FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(C3CC3)CC1)c1ccccc1S2,28690.0,,BBB+,"InChI=1S/C23H26F3N3S/c24-23(25,26)17-6-9-22-20(16-17)29(19-4-1-2-5-21(19)30-22)11-3-10-27-12-14-28(15-13-27)18-7-8-18/h1-2,4-6,9,16,18H,3,7-8,10-15H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2260,oxaflumazine,"butanedioic acid;10-[3-[4-[2-(1,3-dioxan-2-yl)ethyl]piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine",FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(CCC3OCCCO3)CC1)c1ccccc1S2,62862.0,,BBB+,"InChI=1S/C26H32F3N3O2S/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25/h1-2,5-8,19,25H,3-4,9-18H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2262,lorpiprazole,"(1r,8s)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene",FC(F)(F)c1cccc(N2CCN(CCc3nnc4n3C[C@H]3CCC[C@@H]43)CC2)c1,3045380.0,,BBB+,"InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m1/s1",-1.0,R1|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2265,difluanine(difluanazine),"n-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline",Fc1ccc(C(CCCN2CCN(CCNc3ccccc3)CC2)c2ccc(F)cc2)cc1,21693.0,,BBB+,"InChI=1S/C28H33F2N3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)7-4-17-32-19-21-33(22-20-32)18-16-31-27-5-2-1-3-6-27/h1-3,5-6,8-15,28,31H,4,7,16-22H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2270,quazepam,"7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3h-1,4-benzodiazepine-2-thione",Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21,4999.0,,BBB+,"InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2",-1.0,R1|R13|R19|R6|R14|R15|R24|R26|R27|R27|R27|R30|R30|R37|,training,,1,2208
+B3DB_classification_2271,fletazepam,"7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine",Fc1ccccc1C1=NCCN(CC(F)(F)F)c2ccc(Cl)cc21,36834.0,,BBB+,"InChI=1S/C17H13ClF4N2/c18-11-5-6-15-13(9-11)16(12-3-1-2-4-14(12)19)23-7-8-24(15)10-17(20,21)22/h1-6,9H,7-8,10H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2272,piritramide,"1-(3-cyano-3,3-diphenylpropyl)-4-piperidin-1-ylpiperidine-4-carboxamide",N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1,9331.0,,BBB+,"InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2273,cinolazepam,"3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3h-1,4-benzodiazepin-1-yl]propanenitrile",N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2cc(Cl)ccc21,3033621.0,,BBB+,"InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|,training,,1,2208
+B3DB_classification_2274,bazinaprine,3-(2-morpholin-4-ylethylamino)-6-phenylpyridazine-4-carbonitrile,N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,72119.0,,BBB+,"InChI=1S/C17H19N5O/c18-13-15-12-16(14-4-2-1-3-5-14)20-21-17(15)19-6-7-22-8-10-23-11-9-22/h1-5,12H,6-11H2,(H,19,21)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2275,savoxepin,"18-(cyclopentylmethyl)-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carbonitrile",N#Cc1ccc2c(c1)C1=C(CCN(CC3CCCC3)CC1)c1ccccc1O2,54359.0,,BBB+,"InChI=1S/C25H26N2O/c26-16-19-9-10-25-23(15-19)21-12-14-27(17-18-5-1-2-6-18)13-11-20(21)22-7-3-4-8-24(22)28-25/h3-4,7-10,15,18H,1-2,5-6,11-14,17H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2276,pericyazine,10-[3-(4-hydroxypiperidin-1-yl)propyl]phenothiazine-2-carbonitrile,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,4747.0,,BBB+,"InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2280,pipamperone,1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,4830.0,,BBB+,"InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2281,clocapramine,"1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide",NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccc(Cl)cc32)CC1,2793.0,,BBB+,"InChI=1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2282,carpipramine,"1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide",NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1,2580.0,,BBB+,"InChI=1S/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2284,cyheptamide,"tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide",NC(=O)C1c2ccccc2CCc2ccccc21,23603.0,,BBB+,"InChI=1S/C16H15NO/c17-16(18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H2,17,18)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2287,oxiracetam,2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetamide,NC(=O)CN1CC(O)CC1=O,4626.0,,BBB+,"InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)",-1.0,R1|R19|R6|R14|R27|R27|R30|,training,,1,2208
+B3DB_classification_2288,piracetam,2-(2-oxopyrrolidin-1-yl)acetamide,NC(=O)CN1CCCC1=O,4843.0,,BBB+,"InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)",-1.0,R1|R7|R13|R19|R6|R14|R23|R24|R27|R27|R27|R29|R30|R30|R37|,training,,1,2208
+B3DB_classification_2290,modafinil,2-benzhydrylsulfinylacetamide,NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1,4236.0,,BBB+,"InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)",-1.0,R1|R13|R19|R6|R14|R23|R27|R27|R27|R27|R30|R30|R37|,training,,1,2208
+B3DB_classification_2291,dezinamide,3-[3-(trifluoromethyl)phenoxy]azetidine-1-carboxamide,NC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1,146291.0,,BBB+,"InChI=1S/C11H11F3N2O2/c12-11(13,14)7-2-1-3-8(4-7)18-9-5-16(6-9)10(15)17/h1-4,9H,5-6H2,(H2,15,17)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2292,oxcarbazepine,5-oxo-6h-benzo[b][1]benzazepine-11-carboxamide,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,34312.0,,BBB+,"InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)",-1.0,R1|R7|R13|R19|R6|R14|R15|R23|R24|R26|R26|R27|R27|R27|R29|R30|R30|R34|R37|,training,,1,2208
+B3DB_classification_2293,phenacemide,n-carbamoyl-2-phenylacetamide,NC(=O)NC(=O)Cc1ccccc1,4753.0,,BBB+,"InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2294,fluprazine,2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylurea,NC(=O)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1,71153.0,,BBB+,"InChI=1S/C14H19F3N4O/c15-14(16,17)11-2-1-3-12(10-11)21-8-6-20(7-9-21)5-4-19-13(18)22/h1-3,10H,4-9H2,(H3,18,19,22)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2295,chlorphenesin carbamate,[3-(4-chlorophenoxy)-2-hydroxypropyl] carbamate,NC(=O)OCC(O)COc1ccc(Cl)cc1,2724.0,,BBB+,"InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2297,phenprobamate,3-phenylpropyl carbamate,NC(=O)OCCCc1ccccc1,4770.0,,BBB+,"InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2299,nicotinamide,pyridine-3-carboxamide,NC(=O)c1cccnc1,936.0,,BBB+,"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2301,m-xylene,pyrazine-2-carboxamide,NC(=O)c1cnccn1,1046.0,,BBB+,"InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)",-1.0,R1|R13|R19|R28|R9|R24|R27|R27|R27|R30|R36|,training,,1,2208
+B3DB_classification_2306,5-hydroxytryptophan,2-amino-3-(5-hydroxy-1h-indol-3-yl)propanoic acid,NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,144.0,,BBB+,"InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)",-1.0,R1|R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_2310,oxacillin,"2-(4-phenyl-1,3-thiazol-2-yl)guanidine",NC(N)=Nc1nc(-c2ccccc2)cs1,3763607.0,,BBB+,"InChI=1S/C10H10N4S/c11-9(12)14-10-13-8(6-15-10)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)",-1.0,R1|R1|R13|R19|R28|R9|R27|R27|R27|R30|R36|,training,,1,2208
+B3DB_classification_2318,dl-arterenol,"4-(2-amino-1-hydroxyethyl)benzene-1,2-diol",NCC(O)c1ccc(O)c(O)c1,951.0,,BBB-,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",-1.0,R1|R19|R28|R27|R27|R30|,training,,1,2208
+B3DB_classification_2319,norfenefrine,3-(2-amino-1-hydroxyethyl)phenol,NCC(O)c1cccc(O)c1,4538.0,,BBB-,"InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2",-1.0,R1|R7|R19|R6|R27|R29|R30|,training,,1,2208
+B3DB_classification_2326,seproxetine,3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine,NCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,4541.0,,BBB+,"InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2",-1.0,R1|R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_2340,4-sulfamoylbenzoic acid,4-sulfamoylbenzoic acid,NS(=O)(=O)c1ccc(C(=O)O)cc1,8739.0,,BBB+,"InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2345,l-tryptophan,(2s)-2-amino-3-(1h-indol-3-yl)propanoic acid,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,6305.0,,BBB+,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",-1.0,R1|R13|R6|R24|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2349,pancopride,4-amino-n-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-(cyclopropylmethoxy)benzamide,Nc1cc(OCC2CC2)c(C(=O)NC2CN3CCC2CC3)cc1Cl,71342.0,,BBB+,"InChI=1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2350,clofazimine,4-amino-2-hydroxybenzoic acid,Nc1ccc(C(=O)O)c(O)c1,4649.0,,BBB-,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",-1.0,R1|R13|R19|R28|R9|R14|R24|R27|R27|R27|R30|R36|,training,,1,2208
+B3DB_classification_2351,azabon,4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)aniline,Nc1ccc(S(=O)(=O)N2CC3CCC(CC3)C2)cc1,14380.0,,BBB+,"InChI=1S/C14H20N2O2S/c15-13-5-7-14(8-6-13)19(17,18)16-9-11-1-2-12(10-16)4-3-11/h5-8,11-12H,1-4,9-10,15H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2360,ilepcimide,"(e)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one",O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,641115.0,,BBB+,"InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+",-1.0,R1|R13|R6|R24|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2362,nonaperone,4-(3-azabicyclo[3.2.2]nonan-3-yl)-1-(4-fluorophenyl)butan-1-one,O=C(CCCN1CC2CCC(CC2)C1)c1ccc(F)cc1,3037070.0,,BBB+,"InChI=1S/C18H24FNO/c19-17-9-7-16(8-10-17)18(21)2-1-11-20-12-14-3-4-15(13-20)6-5-14/h7-10,14-15H,1-6,11-13H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2363,droperidol,"3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2h-pyridin-4-yl]-1h-benzimidazol-2-one",O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,3168.0,,BBB+,"InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)",-1.0,R1|R13|R19|R6|R14|R15|R23|R24|R26|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2364,cloroperone,4-[4-(4-chlorobenzoyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one,O=C(CCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,41536.0,,BBB+,"InChI=1S/C22H23ClFNO2/c23-19-7-3-17(4-8-19)22(27)18-11-14-25(15-12-18)13-1-2-21(26)16-5-9-20(24)10-6-16/h3-10,18H,1-2,11-15H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2365,lenperone,4-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one,O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1,32593.0,,BBB+,"InChI=1S/C22H23F2NO2/c23-19-7-3-16(4-8-19)21(26)2-1-13-25-14-11-18(12-15-25)22(27)17-5-9-20(24)10-6-17/h3-10,18H,1-2,11-15H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2366,clofluperol,4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one,O=C(CCCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccc(F)cc1,25293.0,,BBB+,"InChI=1S/C22H22ClF4NO2/c23-19-8-5-16(14-18(19)22(25,26)27)21(30)9-12-28(13-10-21)11-1-2-20(29)15-3-6-17(24)7-4-15/h3-8,14,30H,1-2,9-13H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2367,trifluperidol,1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one,O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1,5567.0,,BBB+,"InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2368,benperidol,3-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-1h-benzimidazol-2-one,O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,16363.0,,BBB+,"InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2369,timiperone,1-(4-fluorophenyl)-4-[4-(2-sulfanylidene-3h-benzimidazol-1-yl)piperidin-1-yl]butan-1-one,O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1,3033151.0,,BBB+,"InChI=1S/C22H24FN3OS/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2370,fluspiperone,"1-(4-fluorophenyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one",O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1,166535.0,,BBB+,"InChI=1S/C23H25F2N3O2/c24-18-5-3-17(4-6-18)21(29)2-1-13-27-14-11-23(12-15-27)22(30)26-16-28(23)20-9-7-19(25)8-10-20/h3-10H,1-2,11-16H2,(H,26,30)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2371,fenaperone,cyclohexyl 4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carboxylate,O=C(CCCN1CCN(C(=O)OC2CCCCC2)CC1)c1ccc(F)cc1,198061.0,,BBB+,"InChI=1S/C21H29FN2O3/c22-18-10-8-17(9-11-18)20(25)7-4-12-23-13-15-24(16-14-23)21(26)27-19-5-2-1-3-6-19/h8-11,19H,1-7,12-16H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2372,cinuperone,1-(4-fluorophenyl)-4-(4-isoquinolin-3-ylpiperazin-1-yl)butan-1-one,O=C(CCCN1CCN(c2cc3ccccc3cn2)CC1)c1ccc(F)cc1,133832.0,,BBB+,"InChI=1S/C23H24FN3O/c24-21-9-7-18(8-10-21)22(28)6-3-11-26-12-14-27(15-13-26)23-16-19-4-1-2-5-20(19)17-25-23/h1-2,4-5,7-10,16-17H,3,6,11-15H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2373,azaperone,1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,15443.0,,BBB+,"InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2374,azabuperone,"4-(3,4,6,7,8,8a-hexahydro-1h-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one",O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1,18484.0,,BBB+,"InChI=1S/C17H23FN2O/c18-15-7-5-14(6-8-15)17(21)4-2-9-19-11-12-20-10-1-3-16(20)13-19/h5-8,16H,1-4,9-13H2",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2375,biriperone,"1-(4-fluorophenyl)-4-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-1-one",O=C(CCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccc(F)cc1,68663.0,,BBB+,"InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2376,fenaclon,3-chloro-n-(2-phenylethyl)propanamide,O=C(CCCl)NCCc1ccccc1,9376.0,,BBB+,"InChI=1S/C11H14ClNO/c12-8-6-11(14)13-9-7-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2377,beclamide,n-benzyl-3-chloropropanamide,O=C(CCCl)NCc1ccccc1,10391.0,,BBB+,"InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2378,ftorpropazine,3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one,O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,219081.0,,BBB+,"InChI=1S/C22H24F3N3O2S/c23-22(24,25)16-5-6-20-18(15-16)28(17-3-1-2-4-19(17)31-20)21(30)7-8-26-9-11-27(12-10-26)13-14-29/h1-6,15,29H,7-14H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2379,nialamide,n-benzyl-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,4472.0,,BBB+,"InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2381,dupracetam,2-(2-oxopyrrolidin-1-yl)-n'-[2-(2-oxopyrrolidin-1-yl)acetyl]acetohydrazide,O=C(CN1CCCC1=O)NNC(=O)CN1CCCC1=O,68793.0,,BBB+,"InChI=1S/C12H18N4O4/c17-9(7-15-5-1-3-11(15)19)13-14-10(18)8-16-6-2-4-12(16)20/h1-8H2,(H,13,17)(H,14,18)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2383,fipexide,"1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone",O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,3351.0,,BBB+,"InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2384,adafenoxate,2-(1-adamantylamino)ethyl 2-(4-chlorophenoxy)acetate,O=C(COc1ccc(Cl)cc1)OCCNC12CC3CC(CC(C3)C1)C2,64517.0,,BBB+,"InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2",-1.0,R1|R13|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2400,panuramine,n-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide,O=C(NC(=O)c1ccccc1)NC1CCN(Cc2ccc3ccccc3c2)CC1,72002.0,,BBB+,"InChI=1S/C24H25N3O2/c28-23(20-7-2-1-3-8-20)26-24(29)25-22-12-14-27(15-13-22)17-18-10-11-19-6-4-5-9-21(19)16-18/h1-11,16,22H,12-15,17H2,(H2,25,26,28,29)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2401,eprobemide,4-chloro-n-(3-morpholin-4-ylpropyl)benzamide,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,65659.0,,BBB+,"InChI=1S/C14H19ClN2O2/c15-13-4-2-12(3-5-13)14(18)16-6-1-7-17-8-10-19-11-9-17/h2-5H,1,6-11H2,(H,16,18)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2402,halopemide,n-[2-[4-(5-chloro-2-oxo-3h-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide,O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1,65490.0,,BBB+,"InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2404,teflurane,4-chloro-n-(2-morpholin-4-ylethyl)benzamide,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,4235.0,,BBB+,"InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)",-1.0,R1|R1|R13|R19|R19|R28|R6|R9|R14|R23|R24|R27|R27|R27|R27|R27|R30|R30|R30|R36|R37|,training,,1,2208
+B3DB_classification_2406,buramate,2-hydroxyethyl n-benzylcarbamate,O=C(NCc1ccccc1)OCCO,20787.0,,BBB+,"InChI=1S/C10H13NO3/c12-6-7-14-10(13)11-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2407,triclacetamol,"2,2,2-trichloro-n-(4-hydroxyphenyl)acetamide",O=C(Nc1ccc(O)cc1)C(Cl)(Cl)Cl,242364.0,,BBB+,"InChI=1S/C8H6Cl3NO2/c9-8(10,11)7(14)12-5-1-3-6(13)4-2-5/h1-4,13H,(H,12,14)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2408,cyclarbamate,[1-(phenylcarbamoyloxymethyl)cyclopentyl]methyl n-phenylcarbamate,O=C(Nc1ccccc1)OCC1(COC(=O)Nc2ccccc2)CCCC1,72076.0,,BBB+,"InChI=1S/C21H24N2O4/c24-19(22-17-9-3-1-4-10-17)26-15-21(13-7-8-14-21)16-27-20(25)23-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,22,24)(H,23,25)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2412,gr94839_c,nonanedioic acid,O=C(O)CCCCCCCC(=O)O,2266.0,,BBB-,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",-1.0,R1|R13|R19|R28|R9|R24|R27|R27|R27|R30|R36|,training,,1,2208
+B3DB_classification_2413,survector,"6-carboxyhexyl(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azanium;chloride",O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21,34870.0,,BBB+,"InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2415,levocetirizine,2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,2678.0,,BBB-,"InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)",-1.0,R1|R7|R19|R19|R28|R6|R14|R27|R27|R29|R30|R34|R36|,training,,1,2208
+B3DB_classification_2417,cromoglicicacid,5-[3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid,O=C(O)c1cc(=O)c2cc(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)ccc2o1,27686.0,,BBB-,"InChI=1S/C23H16O11/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)",-1.0,R1|R27|R30|,training,,1,2208
+B3DB_classification_2418,kynurenic acid,4-oxo-1h-quinoline-2-carboxylic acid,O=C(O)c1cc(=O)c2ccccc2[nH]1,3845.0,,BBB+,"InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)",-1.0,R1|R13|R27|R30|,training,,1,2208
+B3DB_classification_2419,chromocarb,4-oxochromene-2-carboxylic acid,O=C(O)c1cc(=O)c2ccccc2o1,2741.0,,BBB+,"InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2420,phenyl-salicylate,2-phenoxybenzoate,O=C(O)c1ccccc1Oc1ccccc1,75237.0,,BBB+,"InChI=1S/C13H10O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)",-1.0,R1|R13|R27|R30|,training,,1,2208
+B3DB_classification_2422,benzoclidine,1-azabicyclo[2.2.2]octan-3-yl benzoate,O=C(OC1CN2CCC1CC2)c1ccccc1,65630.0,,BBB+,"InChI=1S/C14H17NO2/c16-14(12-4-2-1-3-5-12)17-13-10-15-8-6-11(13)7-9-15/h1-5,11,13H,6-10H2",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2424,piperilate,"2-piperidin-1-ylethyl 2-hydroxy-2,2-diphenylacetate",O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1,20674.0,,BBB+,"InChI=1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2426,duoperone,(4-fluorophenyl)-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]methanone,O=C(c1ccc(F)cc1)C1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,43876.0,,BBB+,"InChI=1S/C28H26F4N2OS/c29-22-9-6-19(7-10-22)27(35)20-12-16-33(17-13-20)14-3-15-34-23-4-1-2-5-25(23)36-26-11-8-21(18-24(26)34)28(30,31)32/h1-2,4-11,18,20H,3,12-17H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2427,milenperone,6-chloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1h-benzimidazol-2-one,O=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)[nH]c3cc(Cl)ccc32)CC1,65489.0,,BBB+,"InChI=1S/C22H23ClFN3O2/c23-17-4-7-20-19(14-17)25-22(29)27(20)11-1-10-26-12-8-16(9-13-26)21(28)15-2-5-18(24)6-3-15/h2-7,14,16H,1,8-13H2,(H,25,29)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2428,declenperone,3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1h-benzimidazol-2-one,O=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)[nH]c3ccccc32)CC1,71744.0,,BBB+,"InChI=1S/C22H24FN3O2/c23-18-8-6-16(7-9-18)21(27)17-10-14-25(15-11-17)12-3-13-26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-9,17H,3,10-15H2,(H,24,28)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2431,nicopholine,morpholin-4-yl(pyridin-3-yl)methanone,O=C(c1cccnc1)N1CCOCC1,68116.0,,BBB+,"InChI=1S/C10H12N2O2/c13-10(9-2-1-3-11-8-9)12-4-6-14-7-5-12/h1-3,8H,4-7H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2432,mirfentanil,n-[1-(2-phenylethyl)piperidin-4-yl]-n-pyrazin-2-ylfuran-2-carboxamide,O=C(c1ccco1)N(c1cnccn1)C1CCN(CCc2ccccc2)CC1,60698.0,,BBB+,"InChI=1S/C22H24N4O2/c27-22(20-7-4-16-28-20)26(21-17-23-11-12-24-21)19-9-14-25(15-10-19)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,19H,8-10,13-15H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2433,doxefazepam,"7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3h-1,4-benzodiazepin-2-one",O=C1C(O)N=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO,38668.0,,BBB+,"InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2440,cinperene,"3-phenyl-3-[1-[(e)-3-phenylprop-2-enyl]piperidin-4-yl]piperidine-2,6-dione",O=C1CCC(c2ccccc2)(C2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1,6433620.0,,BBB+,"InChI=1S/C25H28N2O2/c28-23-13-16-25(24(29)26-23,21-11-5-2-6-12-21)22-14-18-27(19-15-22)17-7-10-20-8-3-1-4-9-20/h1-12,22H,13-19H2,(H,26,28,29)/b10-7+",-1.0,R1|R13|R6|R27|R30|,training,,1,2208
+B3DB_classification_2441,alonimid,"spiro[2,3-dihydronaphthalene-4,3'-piperidine]-1,2',6'-trione",O=C1CCC2(CCC(=O)c3ccccc32)C(=O)N1,17928.0,,BBB+,"InChI=1S/C14H13NO3/c16-11-5-7-14(8-6-12(17)15-13(14)18)10-4-2-1-3-9(10)11/h1-4H,5-8H2,(H,15,17,18)",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2444,lofendazam,"7-chloro-5-phenyl-2,3-dihydro-1h-1,5-benzodiazepin-4-one",O=C1CCNc2ccc(Cl)cc2N1c1ccccc1,71709.0,,BBB+,"InChI=1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(15(19)8-9-17-13)12-4-2-1-3-5-12/h1-7,10,17H,8-9H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2450,demoxepam,"7-chloro-4-hydroxy-5-phenyl-3h-1,4-benzodiazepin-2-one",O=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,13756.0,,BBB+,"InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8,20H,9H2",-1.0,R1|R13|R6|R27|R30|R30|,training,,1,2208
+B3DB_classification_2452,cloxazolam,"10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one",O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1,2816.0,,BBB+,"InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2453,haloxazolam,"10-bromo-11b-(2-fluorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one",O=C1CN2CCOC2(c2ccccc2F)c2cc(Br)ccc2N1,3563.0,,BBB+,"InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2454,flutazolam,"10-chloro-11b-(2-fluorophenyl)-7-(2-hydroxyethyl)-3,5-dihydro-2h-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one",O=C1CN2CCOC2(c2ccccc2F)c2cc(Cl)ccc2N1CCO,3398.0,,BBB+,"InChI=1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2455,nortetrazepam,"7-chloro-5-(cyclohexen-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1CN=C(C2=CCCCC2)c2cc(Cl)ccc2N1,166581.0,,BBB+,"InChI=1S/C15H15ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h4,6-8H,1-3,5,9H2,(H,18,19)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2456,bentazepam,"5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one",O=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1,135412795.0,,BBB+,"InChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20)",-1.0,R1|R13|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2457,halazepam,"7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-3h-1,4-benzodiazepin-2-one",O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F,31640.0,,BBB+,"InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2458,prazepam,"7-chloro-1-(cyclopropylmethyl)-5-phenyl-3h-1,4-benzodiazepin-2-one",O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,4890.0,,BBB+,"InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2459,iclazepam,"7-chloro-1-[2-(cyclopropylmethoxy)ethyl]-5-phenyl-3h-1,4-benzodiazepin-2-one",O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CCOCC1CC1,68777.0,,BBB+,"InChI=1S/C21H21ClN2O2/c22-17-8-9-19-18(12-17)21(16-4-2-1-3-5-16)23-13-20(25)24(19)10-11-26-14-15-6-7-15/h1-5,8-9,12,15H,6-7,10-11,13-14H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2460,delorazepam,"7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1,17925.0,,BBB+,"InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2461,clonazepam,"5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1,2802.0,,BBB+,"InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)",-1.0,R1|R7|R13|R19|R6|R14|R15|R24|R26|R27|R27|R27|R27|R29|R30|R30|R34|R36|R37|,training,,1,2208
+B3DB_classification_2462,proflazepam,"7-chloro-1-(2,3-dihydroxypropyl)-5-(2-fluorophenyl)-3h-1,4-benzodiazepin-2-one",O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CC(O)CO,3050433.0,,BBB+,"InChI=1S/C18H16ClFN2O3/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)21-8-17(25)22(16)9-12(24)10-23/h1-7,12,23-24H,8-10H2",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2463,flutoprazepam,"7-chloro-1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3h-1,4-benzodiazepin-2-one",O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CC1CC1,3400.0,,BBB+,"InChI=1S/C19H16ClFN2O/c20-13-7-8-17-15(9-13)19(14-3-1-2-4-16(14)21)22-10-18(24)23(17)11-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2464,bromazepam,"7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1,2441.0,,BBB+,"InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R27|R30|R30|R34|R37|R50|,training,,1,2208
+B3DB_classification_2465,reclazepam,"2-[7-chloro-5-(2-chlorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-1,3-oxazol-4-one",O=C1COC(N2CCN=C(c3ccccc3Cl)c3cc(Cl)ccc32)=N1,3052777.0,,BBB+,"InChI=1S/C18H13Cl2N3O2/c19-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)20)21-7-8-23(15)18-22-16(24)10-25-18/h1-6,9H,7-8,10H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2466,spiclomazine,"8-[3-(2-chlorophenothiazin-10-yl)propyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydron;chloride",O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1,65714.0,,BBB+,"InChI=1S/C22H24ClN3OS2/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22/h1-2,4-7,14H,3,8-13,15H2,(H,24,27)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2470,linopirdine,"1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one",O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,3932.0,,BBB+,"InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2472,prazitone,"5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione",O=C1NC(=O)C(CC2CCCCN2)(c2ccccc2)C(=O)N1,3050417.0,,BBB+,"InChI=1S/C16H19N3O3/c20-13-16(11-6-2-1-3-7-11,14(21)19-15(22)18-13)10-12-8-4-5-9-17-12/h1-3,6-7,12,17H,4-5,8-10H2,(H2,18,19,20,21,22)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2473,tetrantoin,"spiro[2,4-dihydro-1h-naphthalene-3,5'-imidazolidine]-2',4'-dione",O=C1NC(=O)C2(CCc3ccccc3C2)N1,71726.0,,BBB+,"InChI=1S/C12H12N2O2/c15-10-12(14-11(16)13-10)6-5-8-3-1-2-4-9(8)7-12/h1-4H,5-7H2,(H2,13,14,15,16)",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2477,fosphenytoin,"(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl dihydrogen phosphate",O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,56339.0,,BBB+,"InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)",-1.0,R1|R13|R6|R15|R23|R27|R30|,training,,1,2208
+B3DB_classification_2478,mosapramine,"1'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one",O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2,4257.0,,BBB+,"InChI=1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2480,schembl11222377,"1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]imidazolidin-2-one",O=C1NCCN1C1CCN(CCC2COc3ccccc3O2)CC1,12850587.0,,BBB+,"InChI=1S/C18H25N3O3/c22-18-19-8-12-21(18)14-5-9-20(10-6-14)11-7-15-13-23-16-3-1-2-4-17(16)24-15/h1-4,14-15H,5-13H2,(H,19,22)",-1.0,R1|R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_2481,sertindole,1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,60149.0,,BBB+,"InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|R37|R50|,training,,1,2208
+B3DB_classification_2483,spiroxatrine,"8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one",O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2,5268.0,,BBB+,"InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2484,fluspirilene,"8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one",O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,3396.0,,BBB+,"InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2485,spiramide,"8-[3-(4-fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one",O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2,68186.0,,BBB+,"InChI=1S/C22H26FN3O2/c23-18-7-9-20(10-8-18)28-16-4-13-25-14-11-22(12-15-25)21(27)24-17-26(22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2,(H,24,27)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2486,doxenitoin,"5,5-diphenylimidazolidin-4-one",O=C1NCNC1(c1ccccc1)c1ccccc1,18622.0,,BBB+,"InChI=1S/C15H14N2O/c18-14-15(17-11-16-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,17H,11H2,(H,16,18)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2488,lopirazepam,"7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one",O=C1Nc2ccc(Cl)nc2C(c2ccccc2Cl)=NC1O,68672.0,,BBB+,"InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2490,furomazine,3-[1-[3-(2-chlorophenothiazin-10-yl)propyl]-4-hydroxypiperidin-4-yl]oxolan-2-one,O=C1OCCC1C1(O)CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,219083.0,,BBB+,"InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2499,axamozide,"6-chloro-3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1h-benzimidazol-2-one",O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CC2COc3ccccc3O2)CC1,170359.0,,BBB+,"InChI=1S/C21H22ClN3O3/c22-14-5-6-18-17(11-14)23-21(26)25(18)15-7-9-24(10-8-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,11,15-16H,7-10,12-13H2,(H,23,26)",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2500,clopimozide,"3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-chloro-1h-benzimidazol-2-one",O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,65449.0,,BBB+,"InChI=1S/C28H28ClF2N3O/c29-21-7-12-27-26(18-21)32-28(35)34(27)24-13-16-33(17-14-24)15-1-2-25(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24-25H,1-2,13-17H2,(H,32,35)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2502,cloperidone,"3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1h-quinazoline-2,4-dione",O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2cccc(Cl)c2)CC1,10675.0,,BBB+,"InChI=1S/C21H23ClN4O2/c22-16-5-3-6-17(15-16)25-13-11-24(12-14-25)9-4-10-26-20(27)18-7-1-2-8-19(18)23-21(26)28/h1-3,5-8,15H,4,9-14H2,(H,23,28)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2503,balaperidone,"3-[2-[(1s,5r,6s)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1h-quinazoline-2,4-dione",O=c1[nH]c2ccccc2c(=O)n1CCN1C[C@H]2C[C@H](c3ccc(F)cc3)[C@H]2C1,184841.0,,BBB+,"InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)/t15-,18-,19+/m1/s1",-1.0,R1|R6|R27|R30|,training,,1,2208
+B3DB_classification_2504,maprotiline,"3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1h-benzimidazol-2-one",O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,16362.0,,BBB+,"InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|R36|,training,,1,2208
+B3DB_classification_2505,neflumozide,"3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1h-benzimidazol-2-one",O=c1[nH]c2ccccc2n1C1CCN(CCCc2noc3cc(F)ccc23)CC1,55463.0,,BBB+,"InChI=1S/C22H23FN4O2/c23-15-7-8-17-18(25-29-21(17)14-15)5-3-11-26-12-9-16(10-13-26)27-20-6-2-1-4-19(20)24-22(27)28/h1-2,4,6-8,14,16H,3,5,9-13H2,(H,24,28)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2506,oxiperomide,3-[1-(2-phenoxyethyl)piperidin-4-yl]-1h-benzimidazol-2-one,O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1,68634.0,,BBB+,"InChI=1S/C20H23N3O2/c24-20-21-18-8-4-5-9-19(18)23(20)16-10-12-22(13-11-16)14-15-25-17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,21,24)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2512,dicumarol,4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,54676038.0,,BBB-,"InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2",-1.0,R1|R13|R14|R23|R27|R30|,training,,1,2208
+B3DB_classification_2515,flutroline,"4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1h-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol",OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1,51174.0,,BBB+,"InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2516,procyclidine hydrochloride,1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,4919.0,,BBB+,"InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2",-1.0,R1|R7|R13|R14|R15|R23|R26|R27|R29|R30|,training,,1,2208
+B3DB_classification_2521,cyprolidol,diphenyl-(2-pyridin-4-ylcyclopropyl)methanol,OC(c1ccccc1)(c1ccccc1)C1CC1c1ccncc1,23287.0,,BBB+,"InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2522,pipradrol,diphenyl(piperidin-2-yl)methanol,OC(c1ccccc1)(c1ccccc1)C1CCCCN1,10083.0,,BBB+,"InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2523,azacyclonol,diphenyl(piperidin-4-yl)methanol,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,15723.0,,BBB+,"InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2524,penfluridol,"1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol",OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,33630.0,,BBB+,"InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2531,piflutixol,2-[1-[(3e)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol,OCCC1CCN(CC/C=C2\c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1,5477380.0,,BBB+,"InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2+",-1.0,R1|R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_2532,xanthiol,3-[4-[3-(2-chloro-9h-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol,OCCCN1CCN(CCCC2c3ccccc3Sc3ccc(Cl)cc32)CC1,28361.0,,BBB+,"InChI=1S/C23H29ClN2OS/c24-18-8-9-23-21(17-18)19(20-5-1-2-7-22(20)28-23)6-3-10-25-12-14-26(15-13-25)11-4-16-27/h1-2,5,7-9,17,19,27H,3-4,6,10-16H2",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2533,homopipramol,"2-[1-(3-benzo[b][1]benzazepin-11-ylpropyl)-5h-1,4-diazepin-4-yl]ethanol",OCCN1C=CN(CCCN2c3ccccc3C=Cc3ccccc32)C=CC1,216247.0,,BBB+,"InChI=1S/C24H27N3O/c28-20-19-26-14-5-13-25(17-18-26)15-6-16-27-23-9-3-1-7-21(23)11-12-22-8-2-4-10-24(22)27/h1-5,7-13,17-18,28H,6,14-16,19-20H2",-1.0,R1|R13|R27|R30|,training,,1,2208
+B3DB_classification_2534,homophenazine,"hydron;2-[4-[3-[3-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;dichloride",OCCN1CCCN(CCCN2c3ccccc3Sc3cc(C(F)(F)F)ccc32)CC1,102065.0,,BBB+,"InChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-20-22(17-18)31-21-6-2-1-5-19(21)29(20)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2",-1.0,R1|R13|R27|R30|,training,,1,2208
+B3DB_classification_2535,homofenazine,"2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol",OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,19687.0,,BBB+,"InChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2536,pinoxepin,2-[4-[(3z)-3-(2-chloro-6h-benzo[c][1]benzoxepin-11-ylidene)propyl]piperazin-1-yl]ethanol,OCCN1CCN(CC/C=C2/c3ccccc3COc3ccc(Cl)cc32)CC1,6436541.0,,BBB+,"InChI=1S/C23H27ClN2O2/c24-19-7-8-23-22(16-19)21(20-5-2-1-4-18(20)17-28-23)6-3-9-25-10-12-26(13-11-25)14-15-27/h1-2,4-8,16,27H,3,9-15,17H2/b21-6-",-1.0,R1|R13|R6|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2537,flupentixol,2-[4-[(3z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,5281881.0,,BBB+,"InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-",-1.0,R1|R7|R13|R6|R27|R27|R29|R30|R30|R50|,training,,1,2208
+B3DB_classification_2538,clopenthixol/zuclopenthixol,2-[4-[(3z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,5311507.0,,BBB+,"InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-",-1.0,R1|R1|R13|R6|R23|R27|R27|R27|R30|R30|R30|R50|,training,,1,2208
+B3DB_classification_2539,teflutixol,2-[4-[3-[6-fluoro-2-(trifluoromethyl)-9h-thioxanthen-9-yl]propyl]piperazin-1-yl]ethanol,OCCN1CCN(CCCC2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1,68751.0,,BBB+,"InChI=1S/C23H26F4N2OS/c24-17-4-5-19-18(2-1-7-28-8-10-29(11-9-28)12-13-30)20-14-16(23(25,26)27)3-6-21(20)31-22(19)15-17/h3-6,14-15,18,30H,1-2,7-13H2",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2540,flutizenol,"2-[4-[3-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]propyl]piperazin-1-yl]ethanol",OCCN1CCN(CCCN2c3cc(C(F)(F)F)ccc3Sc3sccc32)CC1,219071.0,,BBB+,"InChI=1S/C20H24F3N3OS2/c21-20(22,23)15-2-3-18-17(14-15)26(16-4-13-28-19(16)29-18)6-1-5-24-7-9-25(10-8-24)11-12-27/h2-4,13-14,27H,1,5-12H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2541,opipramol,2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol,OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1,9417.0,,BBB+,"InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2542,cloxypendyl,"2-[4-[3-(3-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]ethanol",OCCN1CCN(CCCN2c3ccccc3Sc3cc(Cl)cnc32)CC1,65615.0,,BBB+,"InChI=1S/C20H25ClN4OS/c21-16-14-19-20(22-15-16)25(17-4-1-2-5-18(17)27-19)7-3-6-23-8-10-24(11-9-23)12-13-26/h1-2,4-5,14-15,26H,3,6-13H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2543,tefludazine,"2-[4-[(1r,3s)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1h-inden-1-yl]piperazin-1-yl]ethanol",OCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1,71240.0,,BBB+,"InChI=1S/C22H24F4N2O/c23-17-4-1-15(2-5-17)19-14-21(28-9-7-27(8-10-28)11-12-29)20-13-16(22(24,25)26)3-6-18(19)20/h1-6,13,19,21,29H,7-12,14H2/t19-,21+/m0/s1",-1.0,R1|R6|R27|R30|,training,,1,2208
+B3DB_classification_2544,flupimazine,2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethanol,OCCOC1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,218089.0,,BBB+,"InChI=1S/C23H27F3N2O2S/c24-23(25,26)17-6-7-22-20(16-17)28(19-4-1-2-5-21(19)31-22)11-3-10-27-12-8-18(9-13-27)30-15-14-29/h1-2,4-7,16,18,29H,3,8-15H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2545,etodroxizine,(e)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol,OCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,63345.0,,BBB+,"InChI=1S/C23H31ClN2O3/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27/h1-9,23,27H,10-19H2",-1.0,R1|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2548,benzyl alcohol,phenylmethanol,OCc1ccccc1,244.0,,BBB+,"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2550,nicotinyl alcohol,pyridin-3-ylmethanol,OCc1cccnc1,7510.0,,BBB-,"InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2",-1.0,R1|R13|R27|R30|,training,,1,2208
+B3DB_classification_2551,cyprazepam,"7-chloro-n-(cyclopropylmethyl)-4-hydroxy-5-phenyl-3h-1,4-benzodiazepin-2-imine",ON1CC(=NCC2CC2)N=c2ccc(Cl)cc2=C1c1ccccc1,27452.0,,BBB+,"InChI=1S/C19H18ClN3O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)23(24)12-18(22-17)21-11-13-6-7-13/h1-5,8-10,13,24H,6-7,11-12H2",-1.0,R1|R6|R27|R30|R30|,training,,1,2208
+B3DB_classification_2552,roxindole mesylate,"methanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2h-pyridin-1-yl)butyl]-1h-indol-5-ol",Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,219050.0,,BBB+,"InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2",-1.0,R1|R7|R13|R19|R28|R9|R24|R27|R27|R29|R30|R36|,training,,1,2208
+B3DB_classification_2563,azidamfenicol,"2-azido-n-[(1r,2r)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide",[N-]=[N+]=NCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,62858.0,,BBB+,"InChI=1S/C11H13N5O5/c12-15-13-5-10(18)14-9(6-17)11(19)7-1-3-8(4-2-7)16(20)21/h1-4,9,11,17,19H,5-6H2,(H,14,18)/t9-,11-/m1/s1",-1.0,R1|R27|R30|,training,,1,2208
+B3DB_classification_2565,pipequaline,2-phenyl-4-(2-piperidin-4-ylethyl)quinoline,c1ccc(-c2cc(CCC3CCNCC3)c3ccccc3n2)cc1,71219.0,,BBB+,"InChI=1S/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2566,perafensine,1-phenyl-3-piperazin-1-ylisoquinoline,c1ccc(-c2nc(N3CCNCC3)cc3ccccc23)cc1,3047830.0,,BBB+,"InChI=1S/C19H19N3/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)14-18(21-19)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2567,dexoxadrol,"(2s)-2-[(4s)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine",c1ccc(C2(c3ccccc3)OC[C@H]([C@@H]3CCCCN3)O2)cc1,3034023.0,,BBB+,"InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19+/m0/s1",-1.0,R1|R13|R27|R30|,training,,1,2208
+B3DB_classification_2573,indalpine,3-(2-piperidin-4-ylethyl)-1h-indole,c1ccc2c(CCC3CCNCC3)c[nH]c2c1,44668.0,,BBB+,"InChI=1S/C15H20N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,11-12,16-17H,5-10H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2576,quinupramine,"11-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydrobenzo[b][1]benzazepine",c1ccc2c(c1)CCc1ccccc1N2C1CN2CCC1CC2,93154.0,,BBB+,"InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,1,2208
+B3DB_classification_2580,piribedil,"2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine",c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,4850.0,,BBB+,"InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,1,2208
+B3DB_classification_2581,schembl120952,"8-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrate",c1cncc(CC2(Cc3ccncc3)c3cccnc3-c3ncccc32)c1,183810.0,,BBB+,"InChI=1S/C23H18N4/c1-4-18(16-25-9-1)15-23(14-17-7-12-24-13-8-17)19-5-2-10-26-21(19)22-20(23)6-3-11-27-22/h1-13,16H,14-15H2",-1.0,R1|R13|R27|R30|,training,,1,2208
+B3DB_classification_2583,alclofenac,2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid,C=CCOc1ccc(CC(=O)O)cc1Cl,30951.0,,BBB-,"InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)",-1.0,R7|R14|R29|,training,,1,2208
+B3DB_classification_2584,(s)-warfarin,4-hydroxy-3-[(1s)-3-oxo-1-phenylbutyl]chromen-2-one,CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O,54688261.0,,BBB-,"InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1",-1.0,R7|R13|,training,,1,2208
+B3DB_classification_2585,practolol,n-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,4883.0,,BBB-,"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)",-1.0,R7|R29|,training,,1,2208
+B3DB_classification_2586,ifenprodil,4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol,CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,3689.0,,BBB+,"InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3",-1.0,R7|R14|R23|R29|,training,,1,2208
+B3DB_classification_2587,terbutaline sulfate,"5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol",CC(C)(C)NCC(O)c1cc(O)cc(O)c1,5403.0,,BBB-,"InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3",-1.0,R7|R14|R15|R23|R29|,training,,1,2208
+B3DB_classification_2589,1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid,1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid,CC(CS)C(=O)N1CCCC1C(=O)O,2550.0,,BBB-,"InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)",-1.0,R7|R14|R23|,training,,1,2208
+B3DB_classification_2593,cgs-19755,2-butoxyethyl 2-(4-chloro-2-methylphenoxy)acetate,CCCCOCCOC(=O)COc1ccc(Cl)cc1C,62736.0,,BBB+,"InChI=1S/C15H21ClO4/c1-3-4-7-18-8-9-19-15(17)11-20-14-6-5-13(16)10-12(14)2/h5-6,10H,3-4,7-9,11H2,1-2H3",-1.0,R7|,training,chemical name corrected,1,2208
+B3DB_classification_2595,raclopride,"3,5-dichloro-n-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide",CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,3033769.0,,BBB+,"InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1",-1.0,R7|R29|,training,,1,2208
+B3DB_classification_2597,bufuralol,2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol,CCc1cccc2cc(C(O)CNC(C)(C)C)oc12,71733.0,,BBB-,"InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3",-1.0,R7|R29|,training,,1,2208
+B3DB_classification_2609,mecoprop,2-(4-chloro-2-methylphenoxy)propanoic acid,Cc1cc(Cl)ccc1OC(C)C(=O)O,7153.0,,BBB+,"InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)",-1.0,R7|,training,,1,2208
+B3DB_classification_2610,tocainide,"2-amino-n-(2,6-dimethylphenyl)propanamide",Cc1cccc(C)c1NC(=O)C(C)N,38945.0,,BBB-,"InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)",-1.0,R7|R14|R15|R29|,training,,1,2208
+B3DB_classification_2611,tolamolol,4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethoxy]benzamide,Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1,37910.0,,BBB-,"InChI=1S/C19H24N2O4/c1-14-4-2-3-5-18(14)25-13-16(22)12-21-10-11-24-17-8-6-15(7-9-17)19(20)23/h2-9,16,21-22H,10-13H2,1H3,(H2,20,23)",-1.0,R7|R29|,training,,1,2208
+B3DB_classification_2615,phaclofen,[3-amino-2-(4-chlorophenyl)propyl]phosphonic acid,NCC(CP(=O)(O)O)c1ccc(Cl)cc1,1641.0,,BBB+,"InChI=1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)",-1.0,R7|R29|,training,,1,2208
+B3DB_classification_2616,saclofen,3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid,NCC(CS(=O)(=O)O)c1ccc(Cl)cc1,122150.0,,BBB+,"InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)",-1.0,R7|R29|,training,,1,2208
+B3DB_classification_2617,olsalazine sodium,5-[(3-carboxy-4-hydroxyphenyl)diazenyl]-2-hydroxybenzoic acid,O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O,22419.0,,BBB-,"InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)",-1.0,R7|R14|R15|R23|R29|,training,,1,2208
+B3DB_classification_2618,carmoxirol,"3-[4-(4-phenyl-3,6-dihydro-2h-pyridin-1-yl)butyl]-1h-indole-5-carboxylic acid",O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,57364.0,,BBB-,"InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28)",-1.0,R7|R29|,training,,1,2208
+B3DB_classification_2620,quipazine,2-piperazin-1-ylquinoline,c1ccc2nc(N3CCNCC3)ccc2c1,5011.0,,BBB+,"InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2",-1.0,R7|R29|,training,,1,2208
+B3DB_classification_2627,selegiline,(2s)-n-methyl-1-phenyl-n-prop-2-ynylpropan-2-amine,C#CCN(C)[C@@H](C)Cc1ccccc1,199605.0,,BBB+,"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-/m0/s1",-1.0,R13|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_2629,carfimate,[(1s)-1-phenylprop-2-ynyl] carbamate,C#C[C@H](OC(N)=O)c1ccccc1,76971837.0,,BBB+,"InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12)/t9-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_2630,ncgc00183101-01,n-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(e)-5-hydroxy-3-[[(2s)-oxolan-2-yl]methyldisulfanyl]pent-2-en-2-yl]formamide,C/C(=C(/CCO)SSC[C@@H]1CCCO1)N(C=O)Cc1cnc(C)nc1N,6604305.0,,BBB+,"InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+/t15-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_2631,dibenzoyl thiamine,[(e)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate,C/C(=C(/CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,6100722.0,,BBB+,"InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18+",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_2632,benfotiamine,s-[(e)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate,C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,5282168.0,,BBB+,"InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13+",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_2655,vinylbital,"5-ethenyl-5-[(2s)-pentan-2-yl]-1,3-diazinane-2,4,6-trione",C=CC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O,76965934.0,,BBB+,"InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)/t7-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_2661,zinc2006536,"5-[(2s)-2-hydroxypropyl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",C=CCC1(C[C@H](C)O)C(=O)NC(=O)NC1=O,76968710.0,,BBB+,"InChI=1S/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)/t6-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_2662,"5-[(2s)-hex-3-yn-2-yl]-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione","5-[(2s)-hex-3-yn-2-yl]-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",C=CCC1([C@@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O,12083155.0,,BBB+,"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)/t10-,14?/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_2663,secobarbital,"5-[(2s)-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,30019.0,,BBB+,"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-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_2664,thiamylal,"5-[(2s)-pentan-2-yl]-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione",C=CCC1([C@@H](C)CCC)C(=O)NC(=S)NC1=O,3033023.0,,BBB+,"InChI=1S/C12H18N2O2S/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-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_2674,"alpiropride, (s)-",4-amino-2-methoxy-5-(methylsulfamoyl)-n-[[(2s)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide,C=CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC,76971675.0,,BBB+,"InChI=1S/C17H26N4O4S/c1-4-7-21-8-5-6-12(21)11-20-17(22)13-9-16(26(23,24)19-2)14(18)10-15(13)25-3/h4,9-10,12,19H,1,5-8,11,18H2,2-3H3,(H,20,22)/t12-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_2675,unii-3ggr48an0z,"2,3-dimethoxy-n-[[(2s)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide",C=CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC,989438.0,,BBB+,"InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)/t12-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_2678,(s)-alfetamine,(2s)-1-phenylpent-4-en-2-amine,C=CC[C@H](N)Cc1ccccc1,54444335.0,,BBB+,"InChI=1S/C11H15N/c1-2-6-11(12)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9,12H2/t11-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_2680,(s)-alprenolol,(2s)-1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol,C=CCc1ccccc1OC[C@@H](O)CNC(C)C,204665.0,,BBB+,"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/t14-/m0/s1",-1.0,R13|R27|,training,,1,2208
+B3DB_classification_2681,74046-07-4,(4s)-4-aminohex-5-enoic acid,C=C[C@@H](N)CCC(=O)O,10219440.0,,BBB+,"InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m1/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_2751,levophacetoperane,[(s)-phenyl-[(2s)-piperidin-2-yl]methyl] acetate,CC(=O)O[C@@H](c1ccccc1)[C@@H]1CCCCN1,65715.0,,BBB+,"InChI=1S/C14H19NO2/c1-11(16)17-14(12-7-3-2-4-8-12)13-9-5-6-10-15-13/h2-4,7-8,13-15H,5-6,9-10H2,1H3/t13-,14-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_2764,w 3746,"n-[(1s,2s)-1-(4-acetylphenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide",CC(=O)c1ccc([C@H](O)[C@H](CO)NC(=O)C(Cl)Cl)cc1,255791.0,,BBB+,"InChI=1S/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20)/t10-,11-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_2765,aceprometazine,1-[10-[(2s)-2-(dimethylamino)propyl]phenothiazin-2-yl]ethanone,CC(=O)c1ccc2c(c1)N(C[C@H](C)N(C)C)c1ccccc1S2,44558892.0,,BBB+,"InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3/t13-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_2766,(s)-fexofenadine,2-[4-[(1s)-1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid,CC(C)(C(=O)O)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,6603853.0,,BBB-,"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)/t29-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_2769,schembl1005144,"[(3s)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] 2,2-dimethylpropanoate",CC(C)(C)C(=O)O[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,66873920.0,,BBB+,"InChI=1S/C20H19ClN2O3/c1-20(2,3)19(25)26-18-17(24)22-15-10-9-13(21)11-14(15)16(23-18)12-7-5-4-6-8-12/h4-11,18H,1-3H3,(H,22,24)/t18-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_2778,(s)-albuterol,4-[(1s)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol,CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1,182176.0,,BBB-,"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/t12-/m1/s1",-1.0,R13|R9|R24|,training,,1,2208
+B3DB_classification_2779,(+)-s-carbuterol,[5-[(1s)-2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]urea,CC(C)(C)NC[C@@H](O)c1ccc(O)c(NC(N)=O)c1,76965099.0,,BBB-,"InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)/t11-/m1/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_2780,zinc311,(1s)-2-(tert-butylamino)-1-(2-fluorophenyl)ethanol,CC(C)(C)NC[C@@H](O)c1ccccc1F,25271671.0,,BBB+,"InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3/t11-/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_2781,(-)-carteolol,"5-[(2s)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1h-quinolin-2-one",CC(C)(C)NC[C@H](O)COc1cccc2c1CCC(=O)N2,6604410.0,,BBB+,"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)/t11-/m0/s1",-1.0,R13|R27|,training,,1,2208
+B3DB_classification_2782,zinc11592715,"(2s,3s)-5-[(2s)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol",CC(C)(C)NC[C@H](O)COc1cccc2c1C[C@H](O)[C@@H](O)C2,92402343.0,,BBB+,"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/t12-,14-,15-/m0/s1",-1.0,R13|R27|,training,,1,2208
+B3DB_classification_2783,(s)-bunitrolol,2-[(2s)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile,CC(C)(C)NC[C@H](O)COc1ccccc1C#N,12179891.0,,BBB+,"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/t12-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_2784,schembl4820,6-[(1s)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)n1,45356253.0,,BBB-,"InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3/t11-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_2786,(-)-stiripentol,"(e,3s)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol",CC(C)(C)[C@@H](O)/C=C/c1ccc2c(c1)OCO2,25271730.0,,BBB+,"InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+/t13-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_2787,schembl19274001,"(z,3s)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol",CC(C)(C)[C@@H](O)/C=C\c1ccc2c(c1)OCO2,42126910.0,,BBB+,"InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5-/t13-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_2789,buclizine,1-[(4-tert-butylphenyl)methyl]-4-[(s)-(4-chlorophenyl)-phenylmethyl]piperazine,CC(C)(C)c1ccc(CN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,3246096.0,,BBB+,"InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3/t27-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_2791,chembl432527,(1s)-1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol,CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,6604035.0,,BBB+,"InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/t30-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_2792,hopantenic-acid,"4-[[(2s)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid",CC(C)(CO)[C@H](O)C(=O)NCCCC(=O)O,1712084.0,,BBB+,"InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m1/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_2810,,,CC(C)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)Cc1ccccc1)C(C)C,,,BBB-,"InChI=1S/C35H58N8O6/c1-22(2)19-26(38)31(45)40-27(13-8-16-36)32(46)42-30(23(3)4)34(48)41-28(14-9-17-37)35(49)43-18-10-15-29(43)33(47)39-25(21-44)20-24-11-6-5-7-12-24/h5-7,11-12,21-23,25-30H,8-10,13-20,36-38H2,1-4H3,(H,39,47)(H,40,45)(H,41,48)(H,42,46)/t25-,26-,27-,28-,29-,30-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_2813,(s)-(+)-ibuprofen,(2s)-2-[4-(2-methylpropyl)phenyl]propanoic acid,CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,39912.0,,BBB+,"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-/m0/s1",-1.0,R13|R9|R24|R27|R27|,training,,1,2208
+B3DB_classification_2818,sotalol,n-[4-[(1s)-1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide,CC(C)NC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1,119259.0,,BBB+,"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/t12-/m1/s1",-1.0,R13|R9|R24|,training,,1,2208
+B3DB_classification_2819,(+)-isoproterenol,"4-[(1s)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol",CC(C)NC[C@@H](O)c1ccc(O)c(O)c1,5808.0,,BBB-,"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_2820,levobetaxolol,(2s)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1,60657.0,,BBB+,"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/t17-/m0/s1",-1.0,R13|R27|,training,,1,2208
+B3DB_classification_2821,(s)-(-)-pindolol,(2s)-1-(1h-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol,CC(C)NC[C@H](O)COc1cccc2[nH]ccc12,688095.0,,BBB+,"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/t11-/m0/s1",-1.0,R13|R27|,training,,1,2208
+B3DB_classification_2822,propranolol,(2s)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol,CC(C)NC[C@H](O)COc1cccc2ccccc12,91536.0,,BBB-,"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/t14-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_2824,(s)-bromisoval,(2s)-2-bromo-n-carbamoyl-3-methylbutanamide,CC(C)[C@H](Br)C(=O)NC(N)=O,735997.0,,BBB+,"InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)/t4-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_2827,(2s)-2-[[(2s)-2-[[2-[[(2s)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide,(2s)-2-[[(2s)-2-[[2-[[(2s)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide,CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O,5487548.0,,BBB-,"InChI=1S/C28H38N6O6/c1-16(2)24(25(30)37)34-28(40)22(14-18-7-5-4-6-8-18)33-23(36)15-31-26(38)17(3)32-27(39)21(29)13-19-9-11-20(35)12-10-19/h4-12,16-17,21-22,24,35H,13-15,29H2,1-3H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)/t17-,21-,22-,24-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_2832,3-hydroxy-alpha-methyl-dl-tyrosine,"2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid",CC(N)(Cc1ccc(O)c(O)c1)C(=O)O,4138.0,,BBB-,"InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)",-1.0,R13|,training,,1,2208
+B3DB_classification_2833,zinc4214112,"[(2s,4s)-4-carbamoyloxy-3-methylpentan-2-yl] carbamate",CC([C@H](C)OC(N)=O)[C@H](C)OC(N)=O,124303682.0,,BBB+,"InChI=1S/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12)/t5-,6-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_2835,zinc5447609,"5-ethyl-5-[(z)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione",CC/C=C(/C)C1(CC)C(=O)NC(=O)NC1=O,6433158.0,,BBB+,"InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)/b7-6-",-1.0,R13|R6|R27|R30|,training,,1,2208
+B3DB_classification_2942,unii-8xqb4do2w9,"(4s)-2,3-dimethyl-4-phenyl-4,5-dihydro-1,3-benzodiazepine",CC1=Nc2ccccc2C[C@@H](c2ccccc2)N1C,76956710.0,,BBB+,"InChI=1S/C17H18N2/c1-13-18-16-11-7-6-10-15(16)12-17(19(13)2)14-8-4-3-5-9-14/h3-11,17H,12H2,1-2H3/t17-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_2946,dextromethadone,"(6s)-6-(dimethylamino)-4,4-diphenylheptan-3-one",CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,643985.0,,BBB+,"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/t17-/m0/s1",-1.0,R13|R6|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_2950,,,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)C[C@@H]1C,,,BBB+,"InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25?/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_2951,dextropropoxyphene,"[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate",CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C,15330.0,,BBB+,"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",-1.0,R13|R19|R14|R23|R27|R36|R37|,training,,1,2208
+B3DB_classification_2963,,,CCC(=O)OC1(c2ccccc2)CCN(C)C[C@@H]1C,,,BBB+,"InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16?/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_2964,,,CCC(=O)OC1(c2ccccc2)CCN(C)C[C@@H]1CC,,,BBB+,"InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17?/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_2973,zinc669,1-[10-[(2s)-2-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one,CCC(=O)c1ccc2c(c1)N(C[C@H](C)N(C)C)c1ccccc1S2,25271724.0,,BBB+,"InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3/t14-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_2976,,,CCC(C)[C@H](CC)C(=O)NC(N)=O,,,BBB+,"InChI=1S/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13)/t6?,7-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_2977,,,CCC(C)[C@H](CC)C(N)=O,,,BBB+,"InChI=1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)/t6?,7-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_2978,schembl155839,"(5s)-3,3-diethyl-5-methylpiperidine-2,4-dione",CCC1(CC)C(=O)NC[C@H](C)C1=O,40467204.0,,BBB+,"InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)/t7-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_2986,,,CCC1(c2ccccc2)OC[C@H]([C@@H]2CCCCN2)O1,,,BBB+,"InChI=1S/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3/t14-,15+,16?/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3003,,,CCCC1(c2cccc(O)c2)CCN(C)C[C@H]1C,,,BBB+,"InChI=1S/C16H25NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h5-7,11,13,18H,4,8-10,12H2,1-3H3/t13-,16?/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3015,octamoxin,[(2s)-octan-2-yl]hydrazine,CCCCCC[C@H](C)NN,28082481.0,,BBB+,"InChI=1S/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3/t8-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3023,,,CCCCN1C(=O)[C@H]2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)[C@H](C1=O)C2(C)C,,,BBB+,"InChI=1S/C28H40N4O5/c1-5-6-14-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,2)3)15-10-9-13-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-4/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3/t22-,23-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3028,zinc4212927,"[(2s)-1-butoxy-3-[3-[(2s)-3-butoxy-2-carbamoyloxypropyl]-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate",CCCCOC[C@H](CN1C(=O)N(C[C@@H](COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O,76959542.0,,BBB+,"InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)/t21-,22-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3029,,,CCCCOC[C@H](CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O,,,BBB+,"InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)/t15-,20?/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3030,unii-a6vhz79d4o,"2-[(s)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-n,n-dimethylethanamine",CCCCSc1ccc([C@@H](SCCN(C)C)c2ccccc2)cc1,76959959.0,,BBB+,"InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3/t21-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3036,prosulpride,2-methoxy-n-[[(2s)-1-propylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide,CCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,76970760.0,,BBB+,"InChI=1S/C16H25N3O4S/c1-3-8-19-9-4-5-12(19)11-18-16(20)14-10-13(24(17,21)22)6-7-15(14)23-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,18,20)(H2,17,21,22)/t12-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3040,apadoline,,CCCNC(=O)c1ccc2c(c1)N(CCN1CCCC1)c1ccccc1S2,,,BBB+,"InChI=1S/C22H27N3OS/c1-2-11-23-22(26)17-9-10-21-19(16-17)25(15-14-24-12-5-6-13-24)18-7-3-4-8-20(18)27-21/h3-4,7-10,16H,2,5-6,11-15H2,1H3,(H,23,26)",-1.0,R13|R19|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_3042,unii-v8qoe2rz8v,propyl 3-[(1s)-1-phenylethyl]imidazole-4-carboxylate,CCCOC(=O)c1cncn1[C@@H](C)c1ccccc1,14305186.0,,BBB+,"InChI=1S/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3/t12-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3044,(+)-3-methylhexane,(3s)-3-methylhexane,CCC[C@@H](C)CC,638046.0,,BBB+,"InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3046,schembl13198079,(1s)-1-chlorobutan-1-ol,CCC[C@@H](O)Cl,59427117.0,,BBB+,"InChI=1S/C4H9ClO/c1-2-3-4(5)6/h4,6H,2-3H2,1H3/t4-/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3048,pentobarbital,"5-ethyl-5-[(2s)-pentan-2-yl]-1,3-diazinane-2,4,6-trione",CCC[C@H](C)C1(CC)C(=O)NC(=O)NC1=O,88981.0,,BBB+,"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-/m0/s1",-1.0,R13|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_3049,(?)-thiopental,"5-ethyl-5-[(2s)-pentan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione",CCC[C@H](C)C1(CC)C(=O)NC(=S)NC1=O,3033019.0,,BBB+,"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)/t7-/m0/s1",-1.0,R13|R37|,training,,1,2208
+B3DB_classification_3050,methitural,"5-(2-methylsulfanylethyl)-5-[(2s)-pentan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione",CCC[C@H](C)C1(CCSC)C(=O)NC(=S)NC1=O,76958227.0,,BBB+,"InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)/t8-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3051,schembl1643537,"5-ethyl-5-[(3s)-hexan-3-yl]-1,3-diazinane-2,4,6-trione",CCC[C@H](CC)C1(CC)C(=O)NC(=O)NC1=O,67105510.0,,BBB+,"InChI=1S/C12H20N2O3/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)/t8-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3052,unii-1p93to196z component sswatjqizbuqqz-qmmmgpobsa-n,"5-ethyl-5-[(3s)-hexan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione",CCC[C@H](CC)C1(CC)C(=O)NC(=S)NC1=O,76957225.0,,BBB+,"InChI=1S/C12H20N2O2S/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)/t8-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3068,(s)-celiprolol,"3-[3-acetyl-4-[(2s)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea",CCN(CC)C(=O)Nc1ccc(OC[C@@H](O)CNC(C)(C)C)c(C(C)=O)c1,11406333.0,,BBB-,"InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)/t16-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3070,,,CCN(CC)C/C=C(\O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,,,BBB+,"InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-11,13,26H,3-4,12H2,1-2H3/b19-11-",-1.0,R13|,training,,1,2208
+B3DB_classification_3076,(s)-profenamine,"(2s)-n,n-diethyl-1-phenothiazin-10-ylpropan-2-amine",CCN(CC)[C@@H](C)CN1c2ccccc2Sc2ccccc21,667534.0,,BBB+,"InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/t15-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3079,unii-2t374e8s8v,5-acetyl-n-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide,CCN1CCC[C@H]1CNC(=O)c1cc(C(C)=O)ccc1OC,76960152.0,,BBB+,"InChI=1S/C17H24N2O3/c1-4-19-9-5-6-14(19)11-18-17(21)15-10-13(12(2)20)7-8-16(15)22-3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,18,21)/t14-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3080,amisulpride,4-amino-n-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide,CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,3055076.0,,BBB+,"InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)/t12-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3081,chembl278044,n-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide,CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC,29010876.0,,BBB+,"InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)/t13-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3082,sulpiride,n-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide,CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,688272.0,,BBB+,"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)/t11-/m0/s1",-1.0,R13|R24|R27|R30|R37|,training,,1,2208
+B3DB_classification_3085,(s)-doxapram,"(4s)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one",CCN1C[C@@H](CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,28248394.0,,BBB+,"InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3/t22-/m1/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3087,etasuline,"(4s)-6-chloro-n-ethyl-4-phenyl-1,4-dihydro-3,1-benzothiazin-2-imine",CCN=C1Nc2ccc(Cl)cc2[C@H](c2ccccc2)S1,135564965.0,,BBB+,"InChI=1S/C16H15ClN2S/c1-2-18-16-19-14-9-8-12(17)10-13(14)15(20-16)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,18,19)/t15-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3088,zinc17128047,(z)-3-(3-bromophenyl)-n-ethylprop-2-enamide,CCNC(=O)/C=C\c1cccc(Br)c1,92529151.0,,BBB+,"InChI=1S/C11H12BrNO/c1-2-13-11(14)7-6-9-4-3-5-10(12)8-9/h3-8H,2H2,1H3,(H,13,14)/b7-6-",-1.0,R13|,training,,1,2208
+B3DB_classification_3090,unii-75go5pp6ns,3-[(1s)-2-(ethylamino)-1-hydroxyethyl]phenol,CCNC[C@@H](O)c1cccc(O)c1,1715119.0,,BBB-,"InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3/t10-/m1/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3093,ethyl (2s)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate,ethyl (2s)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate,CCOC(=O)C1(c2ccccc2)CCC=C[C@@H]1N(C)C,131707833.0,,BBB+,"InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17?/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3097,(s)-carbenzide,ethyl n-[[(1s)-1-phenylethyl]amino]carbamate,CCOC(=O)NN[C@@H](C)c1ccccc1,76967986.0,,BBB+,"InChI=1S/C11H16N2O2/c1-3-15-11(14)13-12-9(2)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3,(H,13,14)/t9-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3101,dicethiamine,ethyl [(e)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformate,CCOC(=O)OCC/C(SC(=O)OCC)=C(/C)N(C=O)Cc1cnc(C)nc1N,5353523.0,,BBB+,"InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12+",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3104,unii-u60ldz69bn,"ethyl (3s)-7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate",CCOC(=O)[C@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O,38988386.0,,BBB+,"InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)/t16-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3105,unii-gpp439sj5q,ethyl 3-[(1s)-1-(4-fluorophenyl)ethyl]imidazole-4-carboxylate,CCOC(=O)c1cncn1[C@@H](C)c1ccc(F)cc1,14305207.0,,BBB+,"InChI=1S/C14H15FN2O2/c1-3-19-14(18)13-8-16-9-17(13)10(2)11-4-6-12(15)7-5-11/h4-10H,3H2,1-2H3/t10-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3106,etomidate,ethyl 3-[(1s)-1-phenylethyl]imidazole-4-carboxylate,CCOC(=O)c1cncn1[C@@H](C)c1ccccc1,6338045.0,,BBB+,"InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3114,,,CC[C@@H]1C(=O)NC(=O)C1(C)c1ccccc1,,,BBB+,"InChI=1S/C13H15NO2/c1-3-10-11(15)14-12(16)13(10,2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,14,15,16)/t10-,13?/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3128,zinc274,(2s)-n-carbamoyl-2-phenylbutanamide,CC[C@H](C(=O)NC(N)=O)c1ccccc1,12309789.0,,BBB+,"InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)/t9-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3129,zinc31623378,"2-[(2s,3s)-3-methyl-2-phenylmorpholin-4-yl]ethyl (2s)-2-phenylbutanoate",CC[C@H](C(=O)OCCN1CCO[C@@H](c2ccccc2)[C@@H]1C)c1ccccc1,76960270.0,,BBB+,"InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3/t18-,21-,22+/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3132,,,CC[C@H](C)C(C)(COC(N)=O)COC(=O)NC(C)C,,,BBB+,"InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)/t10-,13?/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3133,mebutamate,"[(3s)-2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate",CC[C@H](C)C(C)(COC(N)=O)COC(N)=O,76963478.0,,BBB+,"InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)/t7-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3138,etryptamine,(2s)-1-(1h-indol-3-yl)butan-2-amine,CC[C@H](N)Cc1c[nH]c2ccccc12,728634.0,,BBB+,"InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3/t10-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3139,unii-qzh7wr4vkj,"(3s,6s)-6-(dimethylamino)-4,4-diphenylheptan-3-ol",CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,3041256.0,,BBB+,"InChI=1S/C21H29NO/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/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20-/m0/s1",-1.0,R13|R24|R27|,training,,1,2208
+B3DB_classification_3140,levomethadyl acetate,"[(3s,6s)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate",CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,15130.0,,BBB+,"InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3145,unii-z141n352wy,"(2s)-3-(2-ethylphenothiazin-10-yl)-n,n,2-trimethylpropan-1-amine",CCc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2,76956672.0,,BBB+,"InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3/t15-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3146,,,CCn1nnn(CCN2CC[C@H](N(C(=O)COC)c3ccccc3F)[C@@H](C)C2)c1=O,,,BBB+,"InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/t15-,17-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3152,unii-52o0w2o5se,"[(3s)-7-chloro-1-methyl-2-oxo-5-phenyl-3h-1,4-benzodiazepin-3-yl] n,n-dimethylcarbamate",CN(C)C(=O)O[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O,25273602.0,,BBB+,"InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3/t17-/m0/s1",-1.0,R13|R27|,training,,1,2208
+B3DB_classification_3154,elanzepine,"(3z)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-n,n-dimethylpropan-1-amine",CN(C)CC/C=C1/c2ccccc2CNc2cc(Cl)ccc21,10358184.0,,BBB+,"InChI=1S/C19H21ClN2/c1-22(2)11-5-8-17-16-7-4-3-6-14(16)13-21-19-12-15(20)9-10-18(17)19/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b17-8-",-1.0,R13|R6|R27|R30|,training,,1,2208
+B3DB_classification_3155,meclofenoxate,,CN(C)CCC(=O)COc1ccc(Cl)cc1,,,BBB+,"InChI=1S/C12H16ClNO2/c1-14(2)8-7-11(15)9-16-12-5-3-10(13)4-6-12/h3-6H,7-9H2,1-2H3",-1.0,R13|R19|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_3156,pirandamine,"n,n-dimethyl-2-(1-methyl-4,9-dihydro-3h-indeno[2,1-c]pyran-1-yl)ethanamine",CN(C)CCC1(C)OCCC2=C1Cc1ccccc12,431429.0,,BBB+,"InChI=1S/C17H23NO/c1-17(9-10-18(2)3)16-12-13-6-4-5-7-14(13)15(16)8-11-19-17/h4-7H,8-12H2,1-3H3",-1.0,R13|R19|R6|R27|,training,,1,2208
+B3DB_classification_3157,nafenodone,"2-[2-(dimethylamino)ethyl]-2-phenyl-3,4-dihydronaphthalen-1-one",CN(C)CCC1(c2ccccc2)CCc2ccccc2C1=O,174100.0,,BBB+,"InChI=1S/C20H23NO/c1-21(2)15-14-20(17-9-4-3-5-10-17)13-12-16-8-6-7-11-18(16)19(20)22/h3-11H,12-15H2,1-2H3",-1.0,R13|R19|R6|R27|,training,,1,2208
+B3DB_classification_3158,propazepine,"3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-n,n-dimethylpropan-1-amine",CN(C)CCCN1Cc2ccccc2Cc2ccccc21,299322.0,,BBB+,"InChI=1S/C19H24N2/c1-20(2)12-7-13-21-15-18-10-4-3-8-16(18)14-17-9-5-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3",-1.0,R13|R19|R6|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_3159,clomacran,"3-[(9s)-2-chloro-9,10-dihydroacridin-9-yl]-n,n-dimethylpropan-1-amine",CN(C)CCC[C@H]1c2ccccc2Nc2ccc(Cl)cc21,76956312.0,,BBB+,"InChI=1S/C18H21ClN2/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3/t14-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3160,zinc2015879,"(2s)-5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one",CN(C)CCN1C(=O)C[C@@H](c2ccccc2)Sc2ccccc21,76966022.0,,BBB+,"InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3/t18-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3161,bromodiphenhydramine (bromazine),"2-[(s)-(4-bromophenyl)-phenylmethoxy]-n,n-dimethylethanamine",CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1,45266806.0,,BBB+,"InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3162,zinc5439905,"2-[(s)-(2-tert-butylphenyl)-phenylmethoxy]-n,n-dimethylethanamine",CN(C)CCO[C@@H](c1ccccc1)c1ccccc1C(C)(C)C,76956421.0,,BBB+,"InChI=1S/C21H29NO/c1-21(2,3)19-14-10-9-13-18(19)20(23-16-15-22(4)5)17-11-7-6-8-12-17/h6-14,20H,15-16H2,1-5H3/t20-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3163,(+)-pheniramine,"(3s)-n,n-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine",CN(C)CC[C@@H](c1ccccc1)c1ccccn1,667440.0,,BBB-,"InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3/t15-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3164,unii-3d1adw989q,"(3s)-3-cyclohexyl-n,n-dimethyl-3-phenylpropan-1-amine",CN(C)CC[C@H](c1ccccc1)C1CCCCC1,76971254.0,,BBB+,"InChI=1S/C17H27N/c1-18(2)14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3/t17-/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3166,(s)-aminopromazine,"(2s)-1-n,1-n,2-n,2-n-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine",CN(C)C[C@@H](CN1c2ccccc2Sc2ccccc21)N(C)C,76956347.0,,BBB+,"InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3/t15-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3167,unii-r3tc4sew5a component yxoxppzxgqceeg-sjorkvtesa-n,"(1s,2s)-1-(4-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-2-ol",CN(C)C[C@@H](O)[C@@H](c1ccccc1)c1ccc(Cl)cc1,76968557.0,,BBB+,"InChI=1S/C17H20ClNO/c1-19(2)12-16(20)17(13-6-4-3-5-7-13)14-8-10-15(18)11-9-14/h3-11,16-17,20H,12H2,1-2H3/t16-,17+/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3168,zinc34220987,"(1s,2s)-1-(3-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-2-ol",CN(C)C[C@@H](O)[C@@H](c1ccccc1)c1cccc(Cl)c1,129362826.0,,BBB+,"InChI=1S/C17H20ClNO/c1-19(2)12-16(20)17(13-7-4-3-5-8-13)14-9-6-10-15(18)11-14/h3-11,16-17,20H,12H2,1-2H3/t16-,17+/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3205,unii-xa2019ytu4,"(5s)-7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepine-4-carboxamide",CN1C(=O)CN(C(N)=O)[C@@H](c2ccccc2)c2cc(Cl)ccc21,12494781.0,,BBB+,"InChI=1S/C17H16ClN3O2/c1-20-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)21(17(19)23)10-15(20)22/h2-9,16H,10H2,1H3,(H2,19,23)/t16-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3206,schembl635420,"(14bs)-2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one",CN1C(=O)CN2CCc3ccccc3[C@H]2c2cc(Cl)ccc21,66752598.0,,BBB+,"InChI=1S/C18H17ClN2O/c1-20-16-7-6-13(19)10-15(16)18-14-5-3-2-4-12(14)8-9-21(18)11-17(20)22/h2-7,10,18H,8-9,11H2,1H3/t18-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3208,temazepam,"(3s)-7-chloro-3-hydroxy-1-methyl-5-phenyl-3h-1,4-benzodiazepin-2-one",CN1C(=O)[C@H](O)N=C(c2ccccc2)c2cc(Cl)ccc21,12325869.0,,BBB+,"InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3/t15-/m0/s1",-1.0,R13|R9|R27|R30|,training,,1,2208
+B3DB_classification_3209,schembl43268,"(3s)-7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3h-1,4-benzodiazepin-2-one",CN1C(=O)[C@H](O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21,44445809.0,,BBB+,"InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3/t15-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3210,flutemazepam,"(3s)-7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-methyl-3h-1,4-benzodiazepin-2-one",CN1C(=O)[C@H](O)N=C(c2ccccc2F)c2cc(Cl)ccc21,76961370.0,,BBB+,"InChI=1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3/t15-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3215,,,CN1CCC23NC(=O)CC(c4cc(Cl)ccc4O2)[C@H]3C1,,,BBB+,"InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/t10?,12-,15?/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3225,sulforidazine,10-[2-[(2s)-1-methylpiperidin-2-yl]ethyl]-2-methylsulfonylphenothiazine,CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21,76962996.0,,BBB+,"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/t16-/m0/s1",-1.0,R13|R9|R24|R27|R30|,training,,1,2208
+B3DB_classification_3226,mesoridazine,10-[2-[(2s)-1-methylpiperidin-2-yl]ethyl]-2-methylsulfinylphenothiazine,CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21,46931072.0,,BBB+,"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/t16-,26?/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3227,mmv004168,"1-[(s)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane",CN1CCCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,5393145.0,,BBB+,"InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3/t19-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3228,pecazine,10-[[(3s)-1-methylpiperidin-3-yl]methyl]phenothiazine,CN1CCC[C@H](CN2c3ccccc3Sc3ccccc32)C1,7047380.0,,BBB+,"InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3/t15-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3232,rilapine,"(2z)-2-[6-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile",CN1CCN(C2=Cc3cc(Cl)ccc3/C(=C/C#N)c3ccccc32)CC1,10090005.0,,BBB+,"InChI=1S/C22H20ClN3/c1-25-10-12-26(13-11-25)22-15-16-14-17(23)6-7-18(16)20(8-9-24)19-4-2-3-5-21(19)22/h2-8,14-15H,10-13H2,1H3/b20-8-",-1.0,R13|R6|R27|R30|,training,,1,2208
+B3DB_classification_3234,thiothixene (tiotixene),"(9z)-n,n-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide",CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,941651.0,,BBB+,"InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-",-1.0,R13|R6|R15|R23|R26|R27|R30|,training,,1,2208
+B3DB_classification_3235,chlorcyclizine,1-[(s)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine,CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,688437.0,,BBB+,"InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3/t18-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3236,clorotepine,"1-[(5s)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine",CN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1,12765746.0,,BBB+,"InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3/t17-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3241,nefopam,"(1s)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine",CN1CCO[C@@H](c2ccccc2)c2ccccc2C1,184147.0,,BBB+,"InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3/t17-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3246,asenapine,"(2s,6s)-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",CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1,163091.0,,BBB+,"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/t14-,15-/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3249,,,CN1C[C@H]2Cc3ccc(Cl)cc3[C@H](c3ccccc3)[C@@H]2C1,,,BBB+,"InChI=1S/C19H20ClN/c1-21-11-15-9-14-7-8-16(20)10-17(14)19(18(15)12-21)13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11-12H2,1H3/t15-,18-,19+/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3254,scopolamine,"[(1s,2s,4s,5s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2s)-3-hydroxy-2-phenylpropanoate",CN1[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12,5284456.0,,BBB+,"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/t12-,13+,14+,15+,16+/m1/s1",-1.0,R13|R13|,training,,1,2208
+B3DB_classification_3255,granisetron,"1-methyl-n-[(1s,5s)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide",CN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,17572266.0,,BBB+,"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)/t13-,14-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3256,ricasetron,"3,3-dimethyl-n-[(1s,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2h-indole-1-carboxamide",CN1[C@H]2CC[C@H]1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2,124524905.0,,BBB+,"InChI=1S/C19H27N3O/c1-19(2)12-22(17-7-5-4-6-16(17)19)18(23)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,13-15H,8-12H2,1-3H3,(H,20,23)/t14-,15-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3257,mirisetron,,CN1[C@H]2CC[C@H]1CC(NC(=O)c1cn(C3CCCCC3)c3ccccc3c1=O)C2,,,BBB+,"InChI=1S/C24H31N3O2/c1-26-18-11-12-19(26)14-16(13-18)25-24(29)21-15-27(17-7-3-2-4-8-17)22-10-6-5-9-20(22)23(21)28/h5-6,9-10,15-19H,2-4,7-8,11-14H2,1H3,(H,25,29)/t18-,19-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3258,,,CN1[C@H]2CC[C@H]1CC(OC(=O)C(C)(CO)c1ccccc1)C2,,,BBB+,"InChI=1S/C18H25NO3/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,20H,8-12H2,1-2H3/t14-,15-,18?/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3259,zinc100025275,"[(1s,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2s)-2-hydroxy-2-phenylacetate",CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](O)c1ccccc1)C2,6921553.0,,BBB-,"InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13-,15-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3260,l-hyoscyamine,"[(1s,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2s)-3-hydroxy-2-phenylpropanoate",CN1[C@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2,6931560.0,,BBB+,"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-,16+/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3261,zinc100042150,"(1s,5s)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane",CN1[C@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2,6602321.0,,BBB+,"InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3263,tuclazepam,"[(2s)-7-chloro-5-(2-chlorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methanol",CN1c2ccc(Cl)cc2C(c2ccccc2Cl)=NC[C@H]1CO,76962878.0,,BBB+,"InChI=1S/C17H16Cl2N2O/c1-21-12(10-22)9-20-17(13-4-2-3-5-15(13)19)14-8-11(18)6-7-16(14)21/h2-8,12,22H,9-10H2,1H3/t12-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3265,zinc1542594,"7-[[(11s)-3-chloro-6-methyl-5,5-dioxo-11h-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid",CN1c2ccccc2[C@H](NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,11704779.0,,BBB+,"InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)/t21-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3266,clotixamide,3-[4-[(3z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]-n-methylpropanamide,CNC(=O)CCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,10026342.0,,BBB+,"InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17H,4,10-16H2,1H3,(H,26,29)/b19-6-",-1.0,R13|R6|R27|R30|,training,,1,2208
+B3DB_classification_3267,clothixamide,3-[4-[(3e)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]-n-methylpropanamide,CNC(=O)CCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1,5887853.0,,BBB+,"InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17H,4,10-16H2,1H3,(H,26,29)/b19-6+",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3273,chembl1372985,"7-chloro-4-hydroxy-n-methyl-5-phenyl-1,4-benzodiazepin-2-amine",CNC1=CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,17756774.0,,BBB+,"InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-10,18,21H,1H3",-1.0,R13|,training,,1,2208
+B3DB_classification_3274,zinc1704297,n-methyl-2-[(s)-(2-methylphenyl)-phenylmethoxy]ethanamine,CNCCO[C@@H](c1ccccc1)c1ccccc1C,36690649.0,,BBB+,"InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)17(19-13-12-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3277,fluoxetine,(3s)-n-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine,CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1,1548968.0,,BBB+,"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/t16-/m0/s1",-1.0,R13|R37|,training,,1,2208
+B3DB_classification_3278,duloxetine,(3s)-n-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1,60835.0,,BBB+,"InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1",-1.0,R13|R6|R24|R34|,training,,1,2208
+B3DB_classification_3279,(s)-tomoxetine,(3s)-n-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine,CNCC[C@H](Oc1ccccc1C)c1ccccc1,6093336.0,,BBB+,"InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m0/s1",-1.0,R13|R24|R26|,training,,1,2208
+B3DB_classification_3280,unii-d6w2avh65e,(3s)-3-(2-methoxyphenoxy)-n-methyl-3-phenylpropan-1-amine,CNCC[C@H](Oc1ccccc1OC)c1ccccc1,6603938.0,,BBB+,"InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3/t15-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3281,(+)-oxaprotiline,"(2s)-1-(methylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-ol",CNC[C@@H](O)CC12CCC(c3ccccc31)c1ccccc12,156410.0,,BBB+,"InChI=1S/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3/t14-,15?,20?/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3282,(s)-adrenaline,"4-[(1s)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol",CNC[C@@H](O)c1ccc(O)c(O)c1,247704.0,,BBB-,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3283,unii-62o79nuo5m,"[2-(2,2-dimethylpropanoyloxy)-4-[(1s)-1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate",CNC[C@@H](O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,969492.0,,BBB-,"InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3/t13-/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3284,unii-rb4xq0t71u component dqcawjlmfjkicg-gfccvegcsa-n,"[3-[(1s)-1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate",CNC[C@@H](O)c1cccc(OC(=O)C(C)(C)C)c1,76970908.0,,BBB-,"InChI=1S/C14H21NO3/c1-14(2,3)13(17)18-11-7-5-6-10(8-11)12(16)9-15-4/h5-8,12,15-16H,9H2,1-4H3/t12-/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3286,zinc486,(2s)-1-(4-methoxyphenyl)-2-(methylamino)propan-1-one,CN[C@@H](C)C(=O)c1ccc(OC)cc1,51371469.0,,BBB-,"InChI=1S/C11H15NO2/c1-8(12-2)11(13)9-4-6-10(14-3)7-5-9/h4-8,12H,1-3H3/t8-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3287,"4-[(1s,2s)-1-hydroxy-2-(methylamino)propyl]phenol","4-[(1s,2s)-1-hydroxy-2-(methylamino)propyl]phenol",CN[C@@H](C)[C@@H](O)c1ccc(O)cc1,688011.0,,BBB-,"InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3/t7-,10+/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3302,nemonapride,"n-[(2s,3s)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide",CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl,9952220.0,,BBB+,"InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m0/s1",-1.0,R13|R6|R37|,training,,1,2208
+B3DB_classification_3339,l-methylphenidate,methyl (2s)-2-phenyl-2-[(2s)-piperidin-2-yl]acetate,COC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1,10657292.0,,BBB+,"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/t12-,13-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3344,"methyl (1s,2s,3s,5s)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","methyl (1s,2s,3s,5s)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate",COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C,98078900.0,,BBB+,"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",-1.0,R13|,training,,1,2208
+B3DB_classification_3350,(s)-metomidate,methyl 3-[(1s)-1-phenylethyl]imidazole-4-carboxylate,COC(=O)c1cncn1[C@@H](C)c1ccccc1,1129902.0,,BBB+,"InChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3/t10-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3376,(s)-metoprolol,(2s)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol,COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1,157716.0,,BBB+,"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/t14-/m0/s1",-1.0,R13|R27|,training,,1,2208
+B3DB_classification_3381,schembl547392,"(2s)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine",COC[C@@H]1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1C,66721904.0,,BBB+,"InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3405,cisapride,"4-amino-5-chloro-n-[(3s,4s)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide",COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC,6604902.0,,BBB+,"InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22-/m0/s1",-1.0,R13|R9|R24|,training,,1,2208
+B3DB_classification_3430,mefeclorazine,"1-(2-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine",COc1ccc(CCN2CCN(c3ccccc3Cl)CC2)cc1OC,3064105.0,,BBB+,"InChI=1S/C20H25ClN2O2/c1-24-19-8-7-16(15-20(19)25-2)9-10-22-11-13-23(14-12-22)18-6-4-3-5-17(18)21/h3-8,15H,9-14H2,1-2H3",-1.0,R13|R19|R6|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_3437,schembl7256803,2-methoxy-n-[[(2s)-1-methylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide,COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H]1CCCN1C,70037139.0,,BBB+,"InChI=1S/C14H21N3O4S/c1-17-7-3-4-10(17)9-16-14(18)12-8-11(22(15,19)20)5-6-13(12)21-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,18)(H2,15,19,20)/t10-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3438,unii-zl5471j6g6,n-[[(2s)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide,COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H]1CCCN1Cc1ccc(F)cc1,76968492.0,,BBB+,"InChI=1S/C20H24FN3O4S/c1-28-19-9-8-17(29(22,26)27)11-18(19)20(25)23-12-16-3-2-10-24(16)13-14-4-6-15(21)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,25)(H2,22,26,27)/t16-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3439,venlafaxine,1-[(1s)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol,COc1ccc([C@@H](CN(C)C)C2(O)CCCCC2)cc1,11846746.0,,BBB+,"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/t16-/m1/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3440,zinc22942024,"(1s)-2-(4-benzhydrylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanol",COc1ccc([C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC,76961249.0,,BBB+,"InChI=1S/C27H32N2O3/c1-31-25-14-13-23(19-26(25)32-2)24(30)20-28-15-17-29(18-16-28)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,24,27,30H,15-18,20H2,1-2H3/t24-/m1/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3442,dimeprozan,"(3z)-3-(2-methoxyxanthen-9-ylidene)-n,n-dimethylpropan-1-amine",COc1ccc2c(c1)/C(=C\CCN(C)C)c1ccccc1O2,10379764.0,,BBB+,"InChI=1S/C19H21NO2/c1-20(2)12-6-8-15-16-7-4-5-9-18(16)22-19-11-10-14(21-3)13-17(15)19/h4-5,7-11,13H,6,12H2,1-3H3/b15-8-",-1.0,R13|R6|R27|R30|,training,,1,2208
+B3DB_classification_3445,zinc2020011,2-methoxy-10-[2-[(2s)-1-methylpiperidin-2-yl]ethyl]phenothiazine,COc1ccc2c(c1)N(CC[C@@H]1CCCCN1C)c1ccccc1S2,53298655.0,,BBB+,"InChI=1S/C21H26N2OS/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-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3446,dextromepromazine,"(2s)-3-(2-methoxyphenothiazin-10-yl)-n,n,2-trimethylpropan-1-amine",COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2,165002.0,,BBB+,"InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3447,zinc1849669,1-[(2s)-3-(2-methoxyphenothiazin-10-yl)-2-methylpropyl]piperidin-4-ol,COc1ccc2c(c1)N(C[C@@H](C)CN1CCC(O)CC1)c1ccccc1S2,86309214.0,,BBB+,"InChI=1S/C22H28N2O2S/c1-16(14-23-11-9-17(25)10-12-23)15-24-19-5-3-4-6-21(19)27-22-8-7-18(26-2)13-20(22)24/h3-8,13,16-17,25H,9-12,14-15H2,1-2H3/t16-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3461,"n-[(1s,5s)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dimethoxybenzamide","n-[(1s,5s)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dimethoxybenzamide",COc1cccc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC,98103550.0,,BBB+,"InChI=1S/C23H28N2O3/c1-27-21-10-6-9-20(22(21)28-2)23(26)24-17-13-18-11-12-19(14-17)25(18)15-16-7-4-3-5-8-16/h3-10,17-19H,11-15H2,1-2H3,(H,24,26)/t18-,19-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3475,,,COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3C(=O)N(C(C)(C)C)C(=O)[C@H](C2=O)C3(C)C)CC1,,,BBB+,"InChI=1S/C28H40N4O5/c1-27(2,3)32-25(35)21-23(33)31(24(34)22(26(32)36)28(21,4)5)14-10-9-13-29-15-17-30(18-16-29)19-11-7-8-12-20(19)37-6/h7-8,11-12,21-22H,9-10,13-18H2,1-6H3/t21-,22-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3476,(s)-anisopirol,(1s)-1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-ol,COc1ccccc1N1CCN(CCC[C@H](O)c2ccc(F)cc2)CC1,76956443.0,,BBB+,"InChI=1S/C21H27FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11,20,25H,4,6,12-16H2,1H3/t20-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3477,enciprazine,"(2s)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol",COc1ccccc1N1CCN(C[C@H](O)COc2cc(OC)c(OC)c(OC)c2)CC1,29919954.0,,BBB+,"InChI=1S/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3/t17-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3479,(s)-methocarbamol,[(2s)-2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate,COc1ccccc1OC[C@H](O)COC(N)=O,688483.0,,BBB+,"InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/t8-/m0/s1",-1.0,R13|R27|,training,,1,2208
+B3DB_classification_3480,schembl3030994,"2,2-dichloro-n-[(1s,2s)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide",CS(=O)(=O)c1ccc([C@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1,68486516.0,,BBB+,"InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10+/m1/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3481,l-thiamphenicol,"2,2-dichloro-n-[(1s,2s)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide",CS(=O)(=O)c1ccc([C@H](O)[C@H](CO)NC(=O)C(Cl)Cl)cc1,146678.0,,BBB+,"InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3485,thioridazine,10-[2-[(2s)-1-methylpiperidin-2-yl]ethyl]-2-methylsulfanylphenothiazine,CSc1ccc2c(c1)N(CC[C@@H]1CCCCN1C)c1ccccc1S2,12444300.0,,BBB+,"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-/m0/s1",-1.0,R13|R9|R24|,training,,1,2208
+B3DB_classification_3486,2-methylsulfanyl-10-[2-[(3s)-piperidin-3-yl]ethyl]phenothiazine,2-methylsulfanyl-10-[2-[(3s)-piperidin-3-yl]ethyl]phenothiazine,CSc1ccc2c(c1)N(CC[C@@H]1CCCNC1)c1ccccc1S2,92255340.0,,BBB+,"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/t15-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3487,unii-x2r9qtf0ol component aqmnnxsldligii-aweznqclsa-n,"(2s)-n,n,2-trimethyl-3-(2-methylsulfanylphenothiazin-10-yl)propan-1-amine",CSc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2,70691443.0,,BBB+,"InChI=1S/C19H24N2S2/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3488,metitepine (methiothepin),"1-methyl-4-[(5s)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine",CSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2,7059581.0,,BBB+,"InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/t18-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3489,"n,n-dimethylcathinone",(2s)-2-(dimethylamino)-1-phenylpropan-1-one,C[C@@H](C(=O)c1ccccc1)N(C)C,13110870.0,,BBB+,"InChI=1S/C11H15NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9H,1-3H3/t9-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3490,alozafone,n-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-[[(2s)-1-cyanopropan-2-yl]-methylamino]-n-methylacetamide,C[C@@H](CC#N)N(C)CC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1F,76972180.0,,BBB+,"InChI=1S/C21H21ClFN3O2/c1-14(10-11-24)25(2)13-20(27)26(3)19-9-8-15(22)12-17(19)21(28)16-6-4-5-7-18(16)23/h4-9,12,14H,10,13H2,1-3H3/t14-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3492,niaprazine,n-[(2s)-4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]pyridine-3-carboxamide,C[C@@H](CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cccnc1,76956129.0,,BBB+,"InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)/t16-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3493,zinc11616368,"4-[(1s,2s)-1-hydroxy-2-[[(2s)-4-phenylbutan-2-yl]amino]propyl]phenol",C[C@H](N[C@@H](C)CCc1ccccc1)[C@@H](O)c1ccc(O)cc1,42066845.0,,BBB-,"InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3/t14-,15-,19+/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3494,trimipramine,"(2s)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n,n,2-trimethylpropan-1-amine",C[C@@H](CN(C)C)CN1c2ccccc2CCc2ccccc21,6604024.0,,BBB+,"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/t16-/m0/s1",-1.0,R13|R27|R27|R30|,training,,1,2208
+B3DB_classification_3495,zinc2038507,"(2s)-3-(5,5-dioxophenothiazin-10-yl)-n,n,2-trimethylpropan-1-amine",C[C@@H](CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21,38988954.0,,BBB+,"InChI=1S/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3496,zinc5320256,10-[(2s)-3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile,C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21,14050069.0,,BBB+,"InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3/t14-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3497,trifluomeprazine,"(2s)-n,n,2-trimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine",C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,76968642.0,,BBB+,"InChI=1S/C19H21F3N2S/c1-13(11-23(2)3)12-24-15-6-4-5-7-17(15)25-18-9-8-14(10-16(18)24)19(20,21)22/h4-10,13H,11-12H2,1-3H3/t13-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3498,alimemazine,"(2s)-n,n,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine",C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21,6604496.0,,BBB+,"InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1",-1.0,R13|R27|R27|R30|,training,,1,2208
+B3DB_classification_3499,,,C[C@@H](CN(C)C)OC(C)(c1ccccc1)c1ccc(Cl)cc1,,,BBB-,"InChI=1S/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3/t15-,19?/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3500,zinc671,"6-[(2s)-2-(dimethylamino)propyl]-11h-pyrido[3,2-c][1,5]benzodiazepin-5-one",C[C@@H](CN1C(=O)c2cccnc2Nc2ccccc21)N(C)C,76958249.0,,BBB+,"InChI=1S/C17H20N4O/c1-12(20(2)3)11-21-15-9-5-4-8-14(15)19-16-13(17(21)22)7-6-10-18-16/h4-10,12H,11H2,1-3H3,(H,18,19)/t12-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3501,chembl255025,2-[2-[4-[(2s)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol,C[C@@H](CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21,44445687.0,,BBB+,"InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3/t20-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3502,promethazine,"(2s)-n,n-dimethyl-1-phenothiazin-10-ylpropan-2-amine",C[C@@H](CN1c2ccccc2Sc2ccccc21)N(C)C,667687.0,,BBB+,"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/t13-/m0/s1",-1.0,R13|R9|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_3504,lopac-b-019,(2s)-n-benzyl-n-(2-chloroethyl)-1-phenoxypropan-2-amine,C[C@@H](COc1ccccc1)N(CCCl)Cc1ccccc1,6603727.0,,BBB-,"InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/t16-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3505,unii-zd90k4jipz,[(2s)-1-phenoxypropan-2-yl]hydrazine,C[C@@H](COc1ccccc1)NN,76971559.0,,BBB+,"InChI=1S/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3/t8-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3506,"(s,s)-(+)-fenoterol","5-[(1s)-1-hydroxy-2-[[(2s)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol",C[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1,688469.0,,BBB-,"InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3/t11-,17+/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3507,dimethamphetamine,"(2s)-n,n-dimethyl-1-phenylpropan-2-amine",C[C@@H](Cc1ccccc1)N(C)C,65682.0,,BBB+,"InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/t10-/m0/s1",-1.0,R13|R6|R27|R30|,training,,1,2208
+B3DB_classification_3508,benzphetamine (benzfetamine),(2s)-n-benzyl-n-methyl-1-phenylpropan-2-amine,C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1,5311017.0,,BBB+,"InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3509,zinc31544969,(2s)-n-(furan-2-ylmethyl)-n-methyl-1-phenylpropan-2-amine,C[C@@H](Cc1ccccc1)N(C)Cc1ccco1,71777433.0,,BBB+,"InChI=1S/C15H19NO/c1-13(11-14-7-4-3-5-8-14)16(2)12-15-9-6-10-17-15/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3510,zinc6021047,(2s)-1-phenyl-n-[2-(9h-thioxanthen-9-yl)ethyl]propan-2-amine,C[C@@H](Cc1ccccc1)NCCC1c2ccccc2Sc2ccccc21,76961363.0,,BBB+,"InChI=1S/C24H25NS/c1-18(17-19-9-3-2-4-10-19)25-16-15-20-21-11-5-7-13-23(21)26-24-14-8-6-12-22(20)24/h2-14,18,20,25H,15-17H2,1H3/t18-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3511,7amphetaminoethyltheophylline (fenetylline),"1,3-dimethyl-7-[2-[[(2s)-1-phenylpropan-2-yl]amino]ethyl]purine-2,6-dione",C[C@@H](Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C,25322826.0,,BBB+,"InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3/t13-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3512,pheniprazine,[(2s)-1-phenylpropan-2-yl]hydrazine,C[C@@H](Cc1ccccc1)NN,55279383.0,,BBB+,"InChI=1S/C9H14N2/c1-8(11-10)7-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3/t8-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3513,zinc2020042,n-[(2s)-1-phenylpropan-2-yl]hydroxylamine,C[C@@H](Cc1ccccc1)NO,92004557.0,,BBB-,"InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3/t8-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3514,zinc26892706,(2s)-2-phenyl-2-[[(2s)-1-phenylpropan-2-yl]amino]acetonitrile,C[C@@H](Cc1ccccc1)N[C@H](C#N)c1ccccc1,34174383.0,,BBB+,"InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3/t14-,17+/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3515,,,C[C@@H](Cc1ccccc1)[N+](C)([O-])Cc1ccccc1,,,BBB+,"InChI=1S/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-,18?/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3517,"1s-cis-3,3,5-trimethylcyclohexyl ester5-oxo-l-proline","[(1s,5s)-3,3,5-trimethylcyclohexyl] (2s)-5-oxopyrrolidine-2-carboxylate",C[C@@H]1C[C@H](OC(=O)[C@@H]2CCC(=O)N2)CC(C)(C)C1,23623629.0,,BBB+,"InChI=1S/C14H23NO3/c1-9-6-10(8-14(2,3)7-9)18-13(17)11-4-5-12(16)15-11/h9-11H,4-8H2,1-3H3,(H,15,16)/t9-,10+,11+/m1/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3518,unii-mp04l9t248,"(5s,6s)-5-methyl-6-phenylmorpholin-3-one",C[C@@H]1NC(=O)CO[C@H]1c1ccccc1,13110208.0,,BBB+,"InChI=1S/C11H13NO2/c1-8-11(14-7-10(13)12-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)/t8-,11+/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3520,schembl15159761,"(2s,3s)-3-methyl-2-phenylmorpholine",C[C@@H]1NCCO[C@H]1c1ccccc1,12314141.0,,BBB+,"InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11+/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3534,,,C[C@@H]1c2ccccc2N(C(N)=O)c2ccccc2[C@H]1C,,,BBB+,"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)/t11-,12-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3535,ketoprofen,(2s)-2-(3-benzoylphenyl)propanoic acid,C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,667550.0,,BBB+,"InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1",-1.0,R13|R9|R27|,training,,1,2208
+B3DB_classification_3538,"alaproclate, (s)-",[1-(4-chlorophenyl)-2-methylpropan-2-yl] (2s)-2-aminopropanoate,C[C@H](N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1,6603696.0,,BBB+,"InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3/t9-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3539,4-hydroxy-dextroamphetamine,4-[(2s)-2-aminopropyl]phenol,C[C@H](N)Cc1ccc(O)cc1,644000.0,,BBB-,"InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/t7-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3540,"(1s,2r)-metaraminol","3-[(1s,2s)-2-amino-1-hydroxypropyl]phenol",C[C@H](N)[C@@H](O)c1cccc(O)c1,24835602.0,,BBB-,"InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9+/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3541,bupropion,(2s)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one,C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1,667684.0,,BBB+,"InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m0/s1",-1.0,R13|R9|R24|,training,,1,2208
+B3DB_classification_3542,zinc1843140,"7-[2-[[(1s,2s)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione",C[C@H](NCCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@@H](O)c1ccccc1,56840928.0,,BBB+,"InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/t12-,15+/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3543,unii-38m8s7hxew,[(1s)-1-phenylethyl]hydrazine,C[C@H](NN)c1ccccc1,12319532.0,,BBB+,"InChI=1S/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3/t7-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3544,(s)-benmoxin,n'-[(1s)-1-phenylethyl]benzohydrazide,C[C@H](NNC(=O)c1ccccc1)c1ccccc1,10220393.0,,BBB+,"InChI=1S/C15H16N2O/c1-12(13-8-4-2-5-9-13)16-17-15(18)14-10-6-3-7-11-14/h2-12,16H,1H3,(H,17,18)/t12-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3550,unii-yv88341qw3,"7-[(2s)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione",C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,158961.0,,BBB+,"InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3/t6-/m0/s1",-1.0,R13|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_3552,zinc6019931,(2s)-n'-hydroxy-2-naphthalen-1-yloxypropanimidamide,C[C@H](Oc1cccc2ccccc12)/C(N)=N\O,129360240.0,,BBB+,"InChI=1S/C13H14N2O2/c1-9(13(14)15-16)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3,(H2,14,15)/t9-/m0/s1",-1.0,R13|R13|R24|,training,,1,2208
+B3DB_classification_3560,zinc19362656,"9-[3-[(3s,5s)-3,5-dimethylpiperazin-1-yl]propyl]carbazole",C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1,6093332.0,,BBB+,"InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3/t16-,17-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3561,(2s)-oxazolam,"(2s)-10-chloro-2-methyl-11b-phenyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one",C[C@H]1CN2CC(=O)Nc3ccc(Cl)cc3C2(c2ccccc2)O1,101609257.0,,BBB+,"InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-,18?/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3562,,,C[C@H]1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12,,,BBB+,"InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)/t11-,18?/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3592,zinc320,"n,n-dimethyl-3-[(9s,10s)-10-methyl-2-(trifluoromethyl)-9,10-dihydroanthracen-9-yl]propan-1-amine",C[C@H]1c2ccccc2[C@H](CCCN(C)C)c2cc(C(F)(F)F)ccc21,124300186.0,,BBB+,"InChI=1S/C21H24F3N/c1-14-16-7-4-5-8-18(16)19(9-6-12-25(2)3)20-13-15(21(22,23)24)10-11-17(14)20/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3/t14-,19-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3593,zinc469839159,"[(1s,5s)-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl] (2s)-3-hydroxy-2-phenylpropanoate",C[N+]1([O-])[C@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2,98047639.0,,BBB+,"InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14-,15?,16+,18?/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3599,19735-89-8,5-methyl-2-phenyl-1h-pyrazol-3-one,Cc1cc(=O)n(-c2ccccc2)[nH]1,70335.0,,BBB+,"InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3",-1.0,R13|,training,,1,2208
+B3DB_classification_3604,94991-72-7,"(2s)-1-(2,6-dimethylphenoxy)propan-2-amine",Cc1cccc(C)c1OC[C@H](C)N,185376.0,,BBB+,"InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m0/s1",-1.0,R13|R27|R27|R30|,training,,1,2208
+B3DB_classification_3607,chembl252319,(2s)-1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol,Cc1cccc(OC[C@@H](O)CNC(C)C)c1,12179890.0,,BBB+,"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/t12-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3609,,,Cc1cccc2c1Oc1ccccc1C1(O)CCN(C)C[C@H]21,,,BBB+,"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?/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3610,,,Cc1cccc2c1Oc1ccccc1C1(O)CCNC[C@H]21,,,BBB+,"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/t15-,18?/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3620,(s)-paliperidone,"(9s)-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)CCC[C@@H]2O,9823781.0,,BBB+,"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/t19-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3621,zinc21981359,"(7s)-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)C[C@@H](O)CC2,29918981.0,,BBB+,"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/t17-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3623,zinc5116499,"(4s)-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,40507403.0,,BBB+,"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-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3625,efetozole,2-methyl-1-[(1s)-1-phenylethyl]imidazole,Cc1nccn1[C@@H](C)c1ccccc1,76960080.0,,BBB+,"InChI=1S/C12H14N2/c1-10(12-6-4-3-5-7-12)14-9-8-13-11(14)2/h3-10H,1-2H3/t10-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3631,zinc5161502,"(4s)-8-chloro-1-methyl-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-ol",Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=N[C@H]2O,40510050.0,,BBB-,"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/t17-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3642,difencloxazine,4-[2-[(s)-(4-chlorophenyl)-phenylmethoxy]ethyl]morpholine,Clc1ccc([C@@H](OCCN2CCOCC2)c2ccccc2)cc1,76971806.0,,BBB+,"InChI=1S/C19H22ClNO2/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)23-15-12-21-10-13-22-14-11-21/h1-9,19H,10-15H2/t19-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3643,zinc31477144,(3s)-3-[(e)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane,Clc1ccc2c(c1)/C(=C/[C@H]1CN3CCC1CC3)c1ccccc1S2,76964001.0,,BBB+,"InChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2/b18-11+/t15-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3644,nuclotixene,,Clc1ccc2c(c1)/C(=C\[C@H]1CN3CCC1CC3)c1ccccc1S2,,,BBB+,"InChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2/b18-11-/t15-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3646,zinc1566349,"7-[2-[[(2s)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione",Cn1c(=O)c2c(ncn2CCNC[C@@H](O)c2ccc(O)c(O)c2)n(C)c1=O,24994234.0,,BBB-,"InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3/t13-/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3653,,,FC(F)(F)c1cccc(N2CCN(CCc3nnc4n3C[C@H]3CCC[C@H]43)CC2)c1,,,BBB+,"InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18+/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3662,unii-4rh62fxm4m,"3-[(3s)-7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3h-1,4-benzodiazepin-1-yl]propanenitrile",N#CCCN1C(=O)[C@H](O)N=C(c2ccccc2F)c2cc(Cl)ccc21,76972913.0,,BBB+,"InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2/t17-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3666,(s)-oxiracetam,2-[(4s)-4-hydroxy-2-oxopyrrolidin-1-yl]acetamide,NC(=O)CN1C[C@@H](O)CC1=O,6603951.0,,BBB+,"InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)/t4-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3669,zinc136,[(2s)-3-(4-chlorophenoxy)-2-hydroxypropyl] carbamate,NC(=O)OC[C@@H](O)COc1ccc(Cl)cc1,73416025.0,,BBB+,"InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)/t8-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3678,seproxetine,(3s)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine,NCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1,3058751.0,,BBB+,"InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m0/s1",-1.0,R13|R6|,training,,1,2208
+B3DB_classification_3679,(s)-noradrenaline,"4-[(1s)-2-amino-1-hydroxyethyl]benzene-1,2-diol",NC[C@@H](O)c1ccc(O)c(O)c1,5814.0,,BBB-,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3680,(s)-norfenefrine,3-[(1s)-2-amino-1-hydroxyethyl]phenol,NC[C@@H](O)c1cccc(O)c1,719234.0,,BBB-,"InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2/t8-/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3694,oxitriptan,(2s)-2-amino-3-(5-hydroxy-1h-indol-3-yl)propanoic acid,N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,439280.0,,BBB+,"InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1",-1.0,R13|R6|R24|R27|R30|,training,,1,2208
+B3DB_classification_3695,melphalan,(2s)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid,N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,460612.0,,BBB-,"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)/t12-/m0/s1",-1.0,R13|R15|,training,,1,2208
+B3DB_classification_3703,unii-2v4m6abh0v,4-amino-n-[(3s)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-(cyclopropylmethoxy)benzamide,Nc1cc(OCC2CC2)c(C(=O)N[C@@H]2CN3CCC2CC3)cc1Cl,72710794.0,,BBB+,"InChI=1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)/t16-/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3715,azabuperone,"4-[(8as)-3,4,6,7,8,8a-hexahydro-1h-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4-fluorophenyl)butan-1-one",O=C(CCCN1CCN2CCC[C@H]2C1)c1ccc(F)cc1,667420.0,,BBB+,"InChI=1S/C17H23FN2O/c18-15-7-5-14(6-8-15)17(21)4-2-9-19-11-12-20-10-1-3-16(20)13-19/h5-8,16H,1-4,9-13H2/t16-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3716,einecs 255-630-0,"1-(4-fluorophenyl)-4-[(8s)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]butan-1-one",O=C(CCCN1CCN2Cc3[nH]c4ccccc4c3C[C@H]2C1)c1ccc(F)cc1,198236.0,,BBB+,"InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2/t19-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3730,dextramycin,"2,2-dichloro-n-[(1s,2s)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide",O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,92099.0,,BBB-,"InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3733,(s)-cetirizine,2-[2-[4-[(s)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid,O=C(O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,150716.0,,BBB-,"InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3734,zinc1530605,5-[(2s)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid,O=C(O)c1cc(=O)c2cc(OC[C@H](O)COc3cccc4oc(C(=O)O)cc(=O)c34)ccc2o1,51380894.0,,BBB-,"InChI=1S/C23H16O11/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/t11-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3735,(s)-3-(benzoyloxy)quinuclidine,[(3s)-1-azabicyclo[2.2.2]octan-3-yl] benzoate,O=C(O[C@@H]1CN2CCC1CC2)c1ccccc1,6918883.0,,BBB+,"InChI=1S/C14H17NO2/c16-14(12-4-2-1-3-5-12)17-13-10-15-8-6-11(13)7-9-15/h1-5,11,13H,6-10H2/t13-/m1/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3736,phenyl salicylate,phenyl 2-hydroxybenzoate,O=C(Oc1ccccc1)c1ccccc1O,8361.0,,BBB+,"InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H",-1.0,R13|R19|R6|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_3739,,,O=C1CC2c3cc(Cl)ccc3OC3(CCNC[C@H]23)N1,,,BBB+,"InChI=1S/C14H15ClN2O2/c15-8-1-2-12-10(5-8)9-6-13(18)17-14(19-12)3-4-16-7-11(9)14/h1-2,5,9,11,16H,3-4,6-7H2,(H,17,18)/t9?,11-,14?/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3750,zinc608045,"7-chloro-1-[(2s)-2,3-dihydroxypropyl]-5-(2-fluorophenyl)-3h-1,4-benzodiazepin-2-one",O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1C[C@H](O)CO,76967739.0,,BBB+,"InChI=1S/C18H16ClFN2O3/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)21-8-17(25)22(16)9-12(24)10-23/h1-7,12,23-24H,8-10H2/t12-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3755,unii-6dzb018428 component ugzakkmlmjitll-lbprgkrzsa-n,"5-phenyl-5-[[(2s)-piperidin-2-yl]methyl]-1,3-diazinane-2,4,6-trione",O=C1NC(=O)C(C[C@@H]2CCCCN2)(c2ccccc2)C(=O)N1,76960176.0,,BBB+,"InChI=1S/C16H19N3O3/c20-13-16(11-6-2-1-3-7-11,14(21)19-15(22)18-13)10-12-8-4-5-9-17-12/h1-3,6-7,12,17H,4-5,8-10H2,(H2,18,19,20,21,22)/t12-/m0/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3758,fosphenytoin,"(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methylphosphonic acid",O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CP(=O)(O)O,68746558.0,,BBB+,"InChI=1S/C16H15N2O5P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)",-1.0,R13|R19|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_3760,azaloxan,"1-[1-[2-[(3s)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-4-yl]imidazolidin-2-one",O=C1NCCN1C1CCN(CC[C@H]2COc3ccccc3O2)CC1,6328465.0,,BBB+,"InChI=1S/C18H25N3O3/c22-18-19-8-12-21(18)14-5-9-20(10-6-14)11-7-15-13-23-16-3-1-2-4-17(16)24-15/h1-4,14-15H,5-13H2,(H,19,22)/t15-/m0/s1",-1.0,R13|R6|R24|R27|R30|,training,,1,2208
+B3DB_classification_3762,spiroxatrine,"8-[[(3s)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one",O=C1NCN(c2ccccc2)C12CCN(C[C@H]1COc3ccccc3O1)CC2,6603993.0,,BBB+,"InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)/t18-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3763,mosapramine,"(8as)-1'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one",O=C1N[C@@H]2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2,12831243.0,,BBB+,"InChI=1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)/t26-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3766,(s)-lorazepam,"(3s)-7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1O,12049214.0,,BBB+,"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)/t15-/m0/s1",-1.0,R13|R24|R27|,training,,1,2208
+B3DB_classification_3767,schembl1041963,"(3s)-7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one",O=C1Nc2ccc(Cl)nc2C(c2ccccc2Cl)=N[C@H]1O,9797214.0,,BBB+,"InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)/t14-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3768,(s)-furomazine,(3s)-3-[1-[3-(2-chlorophenothiazin-10-yl)propyl]-4-hydroxypiperidin-4-yl]oxolan-2-one,O=C1OCC[C@H]1C1(O)CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,76955870.0,,BBB+,"InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2/t18-/m1/s1",-1.0,R13|R24|,training,,1,2208
+B3DB_classification_3770,unii-5efs516hk3,"(3s)-7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3h-1,4-benzodiazepin-2-one",O=C1[C@H](O)N=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO,76967235.0,,BBB+,"InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2/t16-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3776,schembl18401354,(2s)-1-fluoro-3-(2-nitroimidazol-1-yl)propan-2-ol,O=[N+]([O-])c1nccn1C[C@H](O)CF,76956761.0,,BBB+,"InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2/t5-/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3777,,,O=[N+]([O-])c1nccn1C[C@H](O)COCF,,,BBB+,"InChI=1S/C7H10FN3O4/c8-5-15-4-6(12)3-10-2-1-9-7(10)11(13)14/h1-2,6,12H,3-5H2/t6-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3779,(s)-axamozide,"6-chloro-3-[1-[[(3s)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1h-benzimidazol-2-one",O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C[C@H]2COc3ccccc3O2)CC1,91826974.0,,BBB+,"InChI=1S/C21H22ClN3O3/c22-14-5-6-18-17(11-14)23-21(26)25(18)15-7-9-24(10-8-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,11,15-16H,7-10,12-13H2,(H,23,26)/t16-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3780,,,O=c1[nH]c2ccccc2c(=O)n1CCN1C[C@H]2CC(c3ccc(F)cc3)[C@@H]2C1,,,BBB+,"InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)/t15-,18?,19-/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3787,,,OC(c1ccccc1)(c1ccccc1)C1C[C@@H]1c1ccncc1,,,BBB+,"InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2/t19-,20?/m1/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3788,zinc633,diphenyl-[(2s)-piperidin-2-yl]methanol,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCCN1,6918919.0,,BBB+,"InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2/t17-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3791,cis-piflutixol,2-[1-[(3z)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol,OCCC1CCN(CC/C=C2/c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1,5311360.0,,BBB+,"InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2-",-1.0,R13|R6|R27|R30|,training,,1,2208
+B3DB_classification_3792,unii-jc6360h11t,3-[4-[3-[(9s)-2-chloro-9h-thioxanthen-9-yl]propyl]piperazin-1-yl]propan-1-ol,OCCCN1CCN(CCC[C@H]2c3ccccc3Sc3ccc(Cl)cc32)CC1,76962572.0,,BBB+,"InChI=1S/C23H29ClN2OS/c24-18-8-9-23-21(17-18)19(20-5-1-2-7-22(20)28-23)6-3-10-25-12-14-26(15-13-25)11-4-16-27/h1-2,5,7-9,17,19,27H,3-4,6,10-16H2/t19-/m0/s1",-1.0,R13|R24|R27|R30|,training,,1,2208
+B3DB_classification_3793,homopipramol,"2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]ethanol",OCCN1CCCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1,3042817.0,,BBB+,"InChI=1S/C24H31N3O/c28-20-19-26-14-5-13-25(17-18-26)15-6-16-27-23-9-3-1-7-21(23)11-12-22-8-2-4-10-24(22)27/h1-4,7-12,28H,5-6,13-20H2",-1.0,R13|R19|R6|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_3794,chembl12628,"2-[4-[3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1h-inden-1-yl]piperazin-1-yl]ethanol",OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1,4913274.0,,BBB+,"InChI=1S/C22H24F4N2O/c23-17-4-1-15(2-5-17)19-14-21(28-9-7-27(8-10-28)11-12-29)20-13-16(22(24,25)26)3-6-18(19)20/h1-6,13,19,21,29H,7-12,14H2",-1.0,R13|R19|R27|,training,,1,2208
+B3DB_classification_3795,unii-1o8a15g935 component bjwapforupuxrj-sfhvurjksa-n,2-[4-[3-[(9s)-6-fluoro-2-(trifluoromethyl)-9h-thioxanthen-9-yl]propyl]piperazin-1-yl]ethanol,OCCN1CCN(CCC[C@H]2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1,76960129.0,,BBB+,"InChI=1S/C23H26F4N2OS/c24-17-4-5-19-18(2-1-7-28-8-10-29(11-9-28)12-13-30)20-14-16(23(25,26)27)3-6-21(20)31-22(19)15-17/h3-6,14-15,18,30H,1-2,7-13H2/t18-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3796,zinc22588438,2-[2-[2-[4-[(s)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol,OCCOCCOCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,76957799.0,,BBB+,"InChI=1S/C23H31ClN2O3/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27/h1-9,23,27H,10-19H2/t23-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3799,l-mannitol,"(2s,3s,4s,5s)-hexane-1,2,3,4,5,6-hexol",OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO,136460.0,,BBB-,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3801,,,ON1C=C(NCC2CC2)N=c2ccc(Cl)cc2=C1c1ccccc1,,,BBB+,"InChI=1S/C19H18ClN3O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)23(24)12-18(22-17)21-11-13-6-7-13/h1-5,8-10,12-13,21,24H,6-7,11H2",-1.0,R13|,training,,1,2208
+B3DB_classification_3802,flutroline,"(1s)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1h-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol",O[C@@H](CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1,76966633.0,,BBB+,"InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2/t27-/m0/s1",-1.0,R13|R27|R30|,training,,1,2208
+B3DB_classification_3805,(+)-threo-mefloquine,"(s)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2s)-piperidin-2-yl]methanol",O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1,3000516.0,,BBB+,"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/t12-,15-/m0/s1",-1.0,R13|R27|,training,,1,2208
+B3DB_classification_3815,zinc8214362,"2-azido-n-[(1s,2s)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide",[N-]=[N+]=NCC(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1,124328799.0,,BBB+,"InChI=1S/C11H13N5O5/c12-15-13-5-10(18)14-9(6-17)11(19)7-1-3-8(4-2-7)16(20)21/h1-4,9,11,17,19H,5-6H2,(H,14,18)/t9-,11-/m0/s1",-1.0,R13|,training,,1,2208
+B3DB_classification_3821,sibopirdine,"8,8-bis(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene",c1cnc2c(c1)C(Cc1ccncc1)(Cc1ccncc1)c1cccnc1-2,195376.0,,BBB+,"InChI=1S/C23H18N4/c1-3-19-21(26-9-1)22-20(4-2-10-27-22)23(19,15-17-5-11-24-12-6-17)16-18-7-13-25-14-8-18/h1-14H,15-16H2",-1.0,R13|R19|R6|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_3832,clonazepam,(2r)-2-benzylsulfanyl-n-[3-(3-propan-2-yloxyphenyl)propyl]propanamide,CC(C)Oc1cccc(CCCNC(=O)[C@@H](C)SCc2ccccc2)c1,100002802.0,,BBB+,"InChI=1S/C22H29NO2S/c1-17(2)25-21-13-7-11-19(15-21)12-8-14-23-22(24)18(3)26-16-20-9-5-4-6-10-20/h4-7,9-11,13,15,17-18H,8,12,14,16H2,1-3H3,(H,23,24)/t18-/m1/s1",-1.0,R16|R10|R10|,training,,1,2208
+B3DB_classification_3834,valproic acid,(2r)-2-benzylsulfanyl-n-[3-(4-propan-2-ylphenyl)propyl]propanamide,CC(C)c1ccc(CCCNC(=O)[C@@H](C)SCc2ccccc2)cc1,100003121.0,,BBB+,"InChI=1S/C22H29NOS/c1-17(2)21-13-11-19(12-14-21)10-7-15-23-22(24)18(3)25-16-20-8-5-4-6-9-20/h4-6,8-9,11-14,17-18H,7,10,15-16H2,1-3H3,(H,23,24)/t18-/m1/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_3837,famotidine,n-[(1r)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-phenylsulfanylpropanamide,CC1CCN(c2ccc([C@@H](C)NC(=O)CCSc3ccccc3)cc2)CC1,100003325.0,,BBB+,"InChI=1S/C23H30N2OS/c1-18-12-15-25(16-13-18)21-10-8-20(9-11-21)19(2)24-23(26)14-17-27-22-6-4-3-5-7-22/h3-11,18-19H,12-17H2,1-2H3,(H,24,26)/t19-/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3840,norethindrone,2-[(4-methoxyphenyl)methylsulfanyl]-n-[3-(2-propoxyphenyl)propyl]acetamide,CCCOc1ccccc1CCCNC(=O)CSCc1ccc(OC)cc1,100004536.0,,BBB-,"InChI=1S/C22H29NO3S/c1-3-15-26-21-9-5-4-7-19(21)8-6-14-23-22(24)17-27-16-18-10-12-20(25-2)13-11-18/h4-5,7,9-13H,3,6,8,14-17H2,1-2H3,(H,23,24)",-1.0,R16|R10|R10|,training,,1,2208
+B3DB_classification_3841,pentazocine,2-chloro-4-nitro-n-[3-(2-propoxyphenyl)propyl]benzamide,CCCOc1ccccc1CCCNC(=O)c1ccc([N+](=O)[O-])cc1Cl,100004736.0,,BBB+,"InChI=1S/C19H21ClN2O4/c1-2-12-26-18-8-4-3-6-14(18)7-5-11-21-19(23)16-10-9-15(22(24)25)13-17(16)20/h3-4,6,8-10,13H,2,5,7,11-12H2,1H3,(H,21,23)",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3851,testolactone,"ethyl (4r)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,5-dioxo-4,6-dihydro-3h-pyrano[3,2-c]pyridine-8-carboxylate",CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@@H]2c1ccc2c(c1)n(C)c(=O)n2C,100005407.0,,BBB-,"InChI=1S/C20H19N3O6/c1-4-28-19(26)12-9-21-18(25)16-11(8-15(24)29-17(12)16)10-5-6-13-14(7-10)23(3)20(27)22(13)2/h5-7,9,11H,4,8H2,1-3H3,(H,21,25)/t11-/m1/s1",-1.0,R16|R10|R10|,training,,1,2208
+B3DB_classification_3852,procaine,"ethyl (4s)-4-(7-chloro-1,3-benzodioxol-5-yl)-2,5-dioxo-4,6-dihydro-3h-pyrano[3,2-c]pyridine-8-carboxylate",CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@H]2c1cc(Cl)c2c(c1)OCO2,100004914.0,,BBB+,"InChI=1S/C18H14ClNO7/c1-2-24-18(23)10-6-20-17(22)14-9(5-13(21)27-15(10)14)8-3-11(19)16-12(4-8)25-7-26-16/h3-4,6,9H,2,5,7H2,1H3,(H,20,22)/t9-/m0/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_3864,colchicine,(2r)-2-benzylsulfanyl-n-[3-(4-ethoxyphenyl)propyl]propanamide,CCOc1ccc(CCCNC(=O)[C@@H](C)SCc2ccccc2)cc1,100002833.0,,BBB-,"InChI=1S/C21H27NO2S/c1-3-24-20-13-11-18(12-14-20)10-7-15-22-21(23)17(2)25-16-19-8-5-4-6-9-19/h4-6,8-9,11-14,17H,3,7,10,15-16H2,1-2H3,(H,22,23)/t17-/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3865,teniposide,(2s)-n-[3-(4-ethoxyphenyl)propyl]-2-(4-methylphenyl)sulfanylpropanamide,CCOc1ccc(CCCNC(=O)[C@H](C)Sc2ccc(C)cc2)cc1,100005396.0,,BBB+,"InChI=1S/C21H27NO2S/c1-4-24-19-11-9-18(10-12-19)6-5-15-22-21(23)17(3)25-20-13-7-16(2)8-14-20/h7-14,17H,4-6,15H2,1-3H3,(H,22,23)/t17-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3866,primidone,2-chloro-n-[3-(4-ethoxyphenyl)propyl]-5-nitrobenzamide,CCOc1ccc(CCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1,100004909.0,,BBB+,"InChI=1S/C18H19ClN2O4/c1-2-25-15-8-5-13(6-9-15)4-3-11-20-18(22)16-12-14(21(23)24)7-10-17(16)19/h5-10,12H,2-4,11H2,1H3,(H,20,22)",-1.0,R16|R10|R10|,training,,1,2208
+B3DB_classification_3879,pyridostigmine bromide,"2-chloro-n-[(1r)-1-(2,4-dimethylphenyl)propyl]-5-nitrobenzamide",CC[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(C)cc1C,100004991.0,,BBB+,"InChI=1S/C18H19ClN2O3/c1-4-17(14-7-5-11(2)9-12(14)3)20-18(22)15-10-13(21(23)24)6-8-16(15)19/h5-10,17H,4H2,1-3H3,(H,20,22)/t17-/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3880,quazepam,"2-chloro-n-[(1r)-1-(3,4-dimethoxyphenyl)propyl]-5-nitrobenzamide",CC[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(OC)c(OC)c1,100004999.0,,BBB+,"InChI=1S/C18H19ClN2O5/c1-4-15(11-5-8-16(25-2)17(9-11)26-3)20-18(22)13-10-12(21(23)24)6-7-14(13)19/h5-10,15H,4H2,1-3H3,(H,20,22)/t15-/m1/s1",-1.0,R16|R10|R10|,training,,1,2208
+B3DB_classification_3882,saquinavir,"(2r)-2-(2,5-dimethyl-n-methylsulfonylanilino)-n-[(1s)-1-(3,4-dimethylphenyl)ethyl]butanamide",CC[C@H](C(=O)N[C@@H](C)c1ccc(C)c(C)c1)N(c1cc(C)ccc1C)S(C)(=O)=O,100060787.0,,BBB-,"InChI=1S/C23H32N2O3S/c1-8-21(23(26)24-19(6)20-12-11-16(3)18(5)14-20)25(29(7,27)28)22-13-15(2)9-10-17(22)4/h9-14,19,21H,8H2,1-7H3,(H,24,26)/t19-,21+/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3883,flurazepam,"n-[(1s)-1-(3,4-dimethylphenyl)propyl]-3-phenylsulfanylpropanamide",CC[C@H](NC(=O)CCSc1ccccc1)c1ccc(C)c(C)c1,100003393.0,,BBB+,"InChI=1S/C20H25NOS/c1-4-19(17-11-10-15(2)16(3)14-17)21-20(22)12-13-23-18-8-6-5-7-9-18/h5-11,14,19H,4,12-13H2,1-3H3,(H,21,22)/t19-/m0/s1",-1.0,R16|R10|R10|,training,,1,2208
+B3DB_classification_3884,oxacillin,"n-[(1s)-1-(3,4-dimethylphenyl)propyl]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide",CC[C@H](NC(=O)CSCc1ccc(OC)cc1)c1ccc(C)c(C)c1,100004607.0,,BBB-,"InChI=1S/C21H27NO2S/c1-5-20(18-9-6-15(2)16(3)12-18)22-21(23)14-25-13-17-7-10-19(24-4)11-8-17/h6-12,20H,5,13-14H2,1-4H3,(H,22,23)/t20-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3885,desipramine,"(2r)-2-benzylsulfanyl-n-[(1s)-1-(3,4-dimethoxyphenyl)propyl]propanamide",CC[C@H](NC(=O)[C@@H](C)SCc1ccccc1)c1ccc(OC)c(OC)c1,100002995.0,,BBB+,"InChI=1S/C21H27NO3S/c1-5-18(17-11-12-19(24-3)20(13-17)25-4)22-21(23)15(2)26-14-16-9-7-6-8-10-16/h6-13,15,18H,5,14H2,1-4H3,(H,22,23)/t15-,18+/m1/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_3886,amphetamine,(2r)-2-benzylsulfanyl-n-[(1s)-1-(4-methylsulfonylphenyl)propyl]propanamide,CC[C@H](NC(=O)[C@@H](C)SCc1ccccc1)c1ccc(S(C)(=O)=O)cc1,100003007.0,,BBB+,"InChI=1S/C20H25NO3S2/c1-4-19(17-10-12-18(13-11-17)26(3,23)24)21-20(22)15(2)25-14-16-8-6-5-7-9-16/h5-13,15,19H,4,14H2,1-3H3,(H,21,22)/t15-,19+/m1/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_3887,carbamazepine,"(2r)-n-[(1s)-1-(2,4-dimethylphenyl)propyl]-2-phenylsulfanylpropanamide",CC[C@H](NC(=O)[C@@H](C)Sc1ccccc1)c1ccc(C)cc1C,100002554.0,,BBB+,"InChI=1S/C20H25NOS/c1-5-19(18-12-11-14(2)13-15(18)3)21-20(22)16(4)23-17-9-7-6-8-10-17/h6-13,16,19H,5H2,1-4H3,(H,21,22)/t16-,19+/m1/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_3888,triamterene,(2s)-2-(4-methylphenyl)sulfanyl-n-[(1s)-1-(4-methylsulfonylphenyl)propyl]propanamide,CC[C@H](NC(=O)[C@H](C)Sc1ccc(C)cc1)c1ccc(S(C)(=O)=O)cc1,100005546.0,,BBB-,"InChI=1S/C20H25NO3S2/c1-5-19(16-8-12-18(13-9-16)26(4,23)24)21-20(22)15(3)25-17-10-6-14(2)7-11-17/h6-13,15,19H,5H2,1-4H3,(H,21,22)/t15-,19-/m0/s1",-1.0,R16|R10|R10|,training,,1,2208
+B3DB_classification_3889,pyrimethamine,"2-chloro-n-[(1s)-1-(2,4-dimethylphenyl)propyl]-5-nitrobenzamide",CC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(C)cc1C,100004993.0,,BBB+,"InChI=1S/C18H19ClN2O3/c1-4-17(14-7-5-11(2)9-12(14)3)20-18(22)15-10-13(21(23)24)6-8-16(15)19/h5-10,17H,4H2,1-3H3,(H,20,22)/t17-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3890,mannitol,"4-[(4-chlorophenyl)sulfanylmethyl]-n-[(1s)-1-(3,4-dimethylphenyl)propyl]benzamide",CC[C@H](NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccc(C)c(C)c1,100000453.0,,BBB-,"InChI=1S/C25H26ClNOS/c1-4-24(21-8-5-17(2)18(3)15-21)27-25(28)20-9-6-19(7-10-20)16-29-23-13-11-22(26)12-14-23/h5-15,24H,4,16H2,1-3H3,(H,27,28)/t24-/m0/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_3891,sulfadiazine,"n-[(1s)-1-(3,4-dimethylphenyl)propyl]-3-methyl-4-nitrobenzamide",CC[C@H](NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccc(C)c(C)c1,100005215.0,,BBB+,"InChI=1S/C19H22N2O3/c1-5-17(15-7-6-12(2)13(3)10-15)20-19(22)16-8-9-18(21(23)24)14(4)11-16/h6-11,17H,5H2,1-4H3,(H,20,22)/t17-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3908,nalidixic acid,"methyl 4-hydroxy-5-[(1s)-3-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-oxopropyl]-6-oxo-1h-pyridine-3-carboxylate",COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)c(C(=O)OC)c[nH]c1=O,100004421.0,,BBB+,"InChI=1S/C20H21NO9/c1-26-13-6-10(7-14-18(13)30-5-4-29-14)11(8-15(22)27-2)16-17(23)12(20(25)28-3)9-21-19(16)24/h6-7,9,11H,4-5,8H2,1-3H3,(H2,21,23,24)/t11-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3909,naltrexone,methyl 4-hydroxy-5-[(1s)-1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-6-oxo-1h-pyridine-3-carboxylate,COC(=O)C[C@@H](c1ccc(O)cc1)c1c(O)c(C(=O)OC)c[nH]c1=O,100004428.0,,BBB+,"InChI=1S/C17H17NO7/c1-24-13(20)7-11(9-3-5-10(19)6-4-9)14-15(21)12(17(23)25-2)8-18-16(14)22/h3-6,8,11,19H,7H2,1-2H3,(H2,18,21,22)/t11-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3910,dextromethorphan,methyl (3s)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxopyridin-3-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate,COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O,100003008.0,,BBB+,"InChI=1S/C26H29NO7/c1-16-12-22(30)25(26(32)27(16)11-10-17-4-7-20(29)8-5-17)21(14-24(31)34-3)18-6-9-23(33-2)19(13-18)15-28/h4-9,12-13,21,28-30H,10-11,14-15H2,1-3H3/t21-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3911,enflurane,"methyl (3s)-3-(1,3-benzodioxol-5-yl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)propanoate",COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1cc2c(cc1O)OCO2,100003226.0,,BBB+,"InChI=1S/C18H16O7/c1-21-18(20)6-11(10-2-3-14-15(4-10)23-8-22-14)12-5-16-17(7-13(12)19)25-9-24-16/h2-5,7,11,19H,6,8-9H2,1H3/t11-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3912,codeine,"methyl (3s)-3-(3-bromophenyl)-3-[3-hydroxy-4-oxo-6-[[(1r,9s)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate",COC(=O)C[C@@H](c1cccc(Br)c1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O,100002828.0,,BBB+,"InChI=1S/C27H27BrN2O6/c1-35-25(33)11-21(17-4-2-5-19(28)9-17)27-26(34)23(31)10-20(36-27)15-29-12-16-8-18(14-29)22-6-3-7-24(32)30(22)13-16/h2-7,9-10,16,18,21,34H,8,11-15H2,1H3/t16-,18+,21-/m0/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_3913,chloroquine,methyl (3s)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate,COC(=O)C[C@@H](c1cccc(OC)c1OCCc1ccc(OC)cc1)c1c(O)c2ccccc2oc1=O,100002719.0,,BBB+,"InChI=1S/C29H28O8/c1-33-19-13-11-18(12-14-19)15-16-36-28-20(8-6-10-24(28)34-2)22(17-25(30)35-3)26-27(31)21-7-4-5-9-23(21)37-29(26)32/h4-14,22,31H,15-17H2,1-3H3/t22-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3914,meloxicam,methyl 4-hydroxy-5-[(1s)-3-methoxy-3-oxo-1-phenylpropyl]-6-oxo-1h-pyridine-3-carboxylate,COC(=O)C[C@@H](c1ccccc1)c1c(O)c(C(=O)OC)c[nH]c1=O,100004051.0,,BBB-,"InChI=1S/C17H17NO6/c1-23-13(19)8-11(10-6-4-3-5-7-10)14-15(20)12(17(22)24-2)9-18-16(14)21/h3-7,9,11H,8H2,1-2H3,(H2,18,20,21)/t11-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3916,chlorpromazine,methyl 4-hydroxy-5-[(3s)-1-methoxy-5-methyl-1-oxohexan-3-yl]-6-oxo-1h-pyridine-3-carboxylate,COC(=O)C[C@H](CC(C)C)c1c(O)c(C(=O)OC)c[nH]c1=O,100002726.0,,BBB+,"InChI=1S/C15H21NO6/c1-8(2)5-9(6-11(17)21-3)12-13(18)10(15(20)22-4)7-16-14(12)19/h7-9H,5-6H2,1-4H3,(H2,16,18,19)/t9-/m0/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_3917,epinephrine,methyl (3s)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxopyridin-3-yl]-3-quinolin-4-ylpropanoate,COC(=O)C[C@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1ccnc2ccccc12,100000838.0,,BBB-,"InChI=1S/C27H26N2O5/c1-17-15-24(31)26(27(33)29(17)14-12-18-7-9-19(30)10-8-18)22(16-25(32)34-2)20-11-13-28-23-6-4-3-5-21(20)23/h3-11,13,15,22,30-31H,12,14,16H2,1-2H3/t22-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3918,hydrocortisone,"methyl 5-[(1r)-1-(7-chloro-1,3-benzodioxol-5-yl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1h-pyridine-3-carboxylate",COC(=O)C[C@H](c1cc(Cl)c2c(c1)OCO2)c1c(O)c(C(=O)OC)c[nH]c1=O,100003640.0,,BBB-,"InChI=1S/C18H16ClNO8/c1-25-13(21)5-9(8-3-11(19)16-12(4-8)27-7-28-16)14-15(22)10(18(24)26-2)6-20-17(14)23/h3-4,6,9H,5,7H2,1-2H3,(H2,20,22,23)/t9-/m1/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_3919,methamphetamine,"methyl (3r)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,4,5-trimethoxyphenyl)propanoate",COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)c1c(O)cc(C)oc1=O,100001206.0,,BBB+,"InChI=1S/C19H22O8/c1-10-6-13(20)18(19(22)27-10)12(8-17(21)26-5)11-7-15(24-3)16(25-4)9-14(11)23-2/h6-7,9,12,20H,8H2,1-5H3/t12-/m1/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_3920,lamotrigine,"methyl (3r)-3-[3-hydroxy-4-oxo-6-[[(1r,9s)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate",COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O,100003878.0,,BBB+,"InChI=1S/C29H30N2O9/c1-36-23-7-17(8-24-29(23)39-15-38-24)20(10-26(34)37-2)28-27(35)22(32)9-19(40-28)14-30-11-16-6-18(13-30)21-4-3-5-25(33)31(21)12-16/h3-5,7-9,16,18,20,35H,6,10-15H2,1-2H3/t16-,18+,20+/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3921,salbutamol,"methyl (3r)-3-[3-hydroxy-4-oxo-6-[[(1r,9s)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(4-propan-2-ylphenyl)propanoate",COC(=O)C[C@H](c1ccc(C(C)C)cc1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O,100002083.0,,BBB-,"InChI=1S/C30H34N2O6/c1-18(2)20-7-9-21(10-8-20)24(13-28(35)37-3)30-29(36)26(33)12-23(38-30)17-31-14-19-11-22(16-31)25-5-4-6-27(34)32(25)15-19/h4-10,12,18-19,22,24,36H,11,13-17H2,1-3H3/t19-,22+,24+/m0/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_3922,enalapril,"methyl (3r)-3-(1,3-benzodioxol-5-yl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)propanoate",COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1cc2c(cc1O)OCO2,100003222.0,,BBB-,"InChI=1S/C18H16O7/c1-21-18(20)6-11(10-2-3-14-15(4-10)23-8-22-14)12-5-16-17(7-13(12)19)25-9-24-16/h2-5,7,11,19H,6,8-9H2,1H3/t11-/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3923,cocaine,"methyl (3r)-3-(3-bromophenyl)-3-[3-hydroxy-4-oxo-6-[[(1r,9s)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate",COC(=O)C[C@H](c1cccc(Br)c1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O,100002826.0,,BBB+,"InChI=1S/C27H27BrN2O6/c1-35-25(33)11-21(17-4-2-5-19(28)9-17)27-26(34)23(31)10-20(36-27)15-29-12-16-8-18(14-29)22-6-3-7-24(32)30(22)13-16/h2-7,9-10,16,18,21,34H,8,11-15H2,1H3/t16-,18+,21+/m0/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_3924,clonidine,methyl (3r)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-phenylpropanoate,COC(=O)C[C@H](c1ccccc1)c1c(O)cc(C)oc1=O,100002803.0,,BBB+,"InChI=1S/C16H16O5/c1-10-8-13(17)15(16(19)21-10)12(9-14(18)20-2)11-6-4-3-5-7-11/h3-8,12,17H,9H2,1-2H3/t12-/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3925,caffeine,methyl 4-hydroxy-5-[(1r)-3-methoxy-3-oxo-1-pyridin-3-ylpropyl]-6-oxo-1h-pyridine-3-carboxylate,COC(=O)C[C@H](c1cccnc1)c1c(O)c(C(=O)OC)c[nH]c1=O,100002519.0,,BBB+,"InChI=1S/C16H16N2O6/c1-23-12(19)6-10(9-4-3-5-17-7-9)13-14(20)11(16(22)24-2)8-18-15(13)21/h3-5,7-8,10H,6H2,1-2H3,(H2,18,20,21)/t10-/m1/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_3926,ritonavir,methyl (3r)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate,COC(=O)C[C@H](c1cnn(C)c1)c1oc(CN2CCCCC2)cc(=O)c1O,100005076.0,,BBB-,"InChI=1S/C19H25N3O5/c1-21-11-13(10-20-21)15(9-17(24)26-2)19-18(25)16(23)8-14(27-19)12-22-6-4-3-5-7-22/h8,10-11,15,25H,3-7,9,12H2,1-2H3/t15-/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3927,perphenazine,methyl (3r)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxopyridin-3-yl]-3-(4-oxochromen-3-yl)propanoate,COC(=O)C[C@H](c1coc2ccccc2c1=O)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O,100004748.0,,BBB+,"InChI=1S/C27H25NO7/c1-16-13-22(30)25(27(33)28(16)12-11-17-7-9-18(29)10-8-17)20(14-24(31)34-2)21-15-35-23-6-4-3-5-19(23)26(21)32/h3-10,13,15,20,29-30H,11-12,14H2,1-2H3/t20-/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3944,stavudine,"n-[3-(3,4-dihydro-2h-quinolin-1-yl)propyl]-3,4,5-trimethoxybenzamide",COc1cc(C(=O)NCCCN2CCCc3ccccc32)cc(OC)c1OC,100005155.0,,BBB+,"InChI=1S/C22H28N2O4/c1-26-19-14-17(15-20(27-2)21(19)28-3)22(25)23-11-7-13-24-12-6-9-16-8-4-5-10-18(16)24/h4-5,8,10,14-15H,6-7,9,11-13H2,1-3H3,(H,23,25)",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3945,ropinirole,"3,4,5-trimethoxy-n-[(4r)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzamide",COc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)cc(OC)c1OC,100005095.0,,BBB+,"InChI=1S/C22H27NO5/c1-13-7-8-15-16(12-22(2,3)28-17(15)9-13)23-21(24)14-10-18(25-4)20(27-6)19(11-14)26-5/h7-11,16H,12H2,1-6H3,(H,23,24)/t16-/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3946,streptomycin,(2r)-n-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide,COc1cc(CNC(=O)[C@@H](C)Sc2ccc(C)cc2)ccc1OC(C)C,100005297.0,,BBB-,"InChI=1S/C21H27NO3S/c1-14(2)25-19-11-8-17(12-20(19)24-5)13-22-21(23)16(4)26-18-9-6-15(3)7-10-18/h6-12,14,16H,13H2,1-5H3,(H,22,23)/t16-/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3952,diphenhydramine,"(2s)-2-benzylsulfanyl-n-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-n-methylpropanamide",COc1ccc(-c2noc(CN(C)C(=O)[C@H](C)SCc3ccccc3)n2)c(OC)c1,100003100.0,,BBB+,"InChI=1S/C22H25N3O4S/c1-15(30-14-16-8-6-5-7-9-16)22(26)25(2)13-20-23-21(24-29-20)18-11-10-17(27-3)12-19(18)28-4/h5-12,15H,13-14H2,1-4H3/t15-/m0/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_3953,doxorubicin,"2-[(3-chlorophenyl)methylsulfanyl]-n-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide",COc1ccc(-c2noc(CNC(=O)CSCc3cccc(Cl)c3)n2)cc1,100001690.0,,BBB-,"InChI=1S/C19H18ClN3O3S/c1-25-16-7-5-14(6-8-16)19-22-18(26-23-19)10-21-17(24)12-27-11-13-3-2-4-15(20)9-13/h2-9H,10-12H2,1H3,(H,21,24)",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_3954,norepinephrine,"n-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide",COc1ccc(-c2noc(CNC(=O)CSCc3ccccc3C)n2)c(OC)c1,100000951.0,,BBB-,"InChI=1S/C21H23N3O4S/c1-14-6-4-5-7-15(14)12-29-13-19(25)22-11-20-23-21(24-28-20)17-9-8-16(26-2)10-18(17)27-3/h4-10H,11-13H2,1-3H3,(H,22,25)",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3956,cladribine,2-[(3-chlorophenyl)methylsulfanyl]-n-[3-(4-methoxyphenyl)propyl]acetamide,COc1ccc(CCCNC(=O)CSCc2cccc(Cl)c2)cc1,100001546.0,,BBB+,"InChI=1S/C19H22ClNO2S/c1-23-18-9-7-15(8-10-18)5-3-11-21-19(22)14-24-13-16-4-2-6-17(20)12-16/h2,4,6-10,12H,3,5,11,13-14H2,1H3,(H,21,22)",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3958,omeprazole,"n-[(4s)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide",COc1ccc(CSCC(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)cc1,100004594.0,,BBB-,"InChI=1S/C22H27NO4S/c1-22(2)12-19(18-10-9-17(26-4)11-20(18)27-22)23-21(24)14-28-13-15-5-7-16(25-3)8-6-15/h5-11,19H,12-14H2,1-4H3,(H,23,24)/t19-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_3960,levorphanol,(e)-n-(3-chloro-4-methoxyphenyl)-3-(furan-2-yl)-2-phenylprop-2-enamide,COc1ccc(NC(=O)/C(=C/c2ccco2)c2ccccc2)cc1Cl,100003918.0,,BBB+,"InChI=1S/C20H16ClNO3/c1-24-19-10-9-15(12-18(19)21)22-20(23)17(13-16-8-5-11-25-16)14-6-3-2-4-7-14/h2-13H,1H3,(H,22,23)/b17-13+",-1.0,R16|R10|R10|,training,,1,2208
+B3DB_classification_4004,midazolam,"(e)-3-(furan-2-yl)-n-[(4s)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-phenylprop-2-enamide",COc1ccc2c(c1)[C@@H](NC(=O)/C(=C/c1ccco1)c1ccccc1)CC(C)(C)O2,100004192.0,,BBB+,"InChI=1S/C25H25NO4/c1-25(2)16-22(21-14-18(28-3)11-12-23(21)30-25)26-24(27)20(15-19-10-7-13-29-19)17-8-5-4-6-9-17/h4-15,22H,16H2,1-3H3,(H,26,27)/b20-15+/t22-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4008,estazolam,n-[3-(2-methoxyphenyl)propyl]-3-phenylsulfanylpropanamide,COc1ccccc1CCCNC(=O)CCSc1ccccc1,100003261.0,,BBB+,"InChI=1S/C19H23NO2S/c1-22-18-12-6-5-8-16(18)9-7-14-20-19(21)13-15-23-17-10-3-2-4-11-17/h2-6,8,10-12H,7,9,13-15H2,1H3,(H,20,21)",-1.0,R16|R10|R10|,training,,1,2208
+B3DB_classification_4009,phenytoin,2-[(4-chlorophenyl)methylsulfanyl]-n-[3-(2-methoxyphenyl)propyl]acetamide,COc1ccccc1CCCNC(=O)CSCc1ccc(Cl)cc1,100001775.0,,BBB+,"InChI=1S/C19H22ClNO2S/c1-23-18-7-3-2-5-16(18)6-4-12-21-19(22)14-24-13-15-8-10-17(20)11-9-15/h2-3,5,7-11H,4,6,12-14H2,1H3,(H,21,22)",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_4010,cimetidine,(2r)-2-benzylsulfanyl-n-[3-(2-methoxyphenyl)propyl]propanamide,COc1ccccc1CCCNC(=O)[C@@H](C)SCc1ccccc1,100002756.0,,BBB-,"InChI=1S/C20H25NO2S/c1-16(24-15-17-9-4-3-5-10-17)20(22)21-14-8-12-18-11-6-7-13-19(18)23-2/h3-7,9-11,13,16H,8,12,14-15H2,1-2H3,(H,21,22)/t16-/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4011,dexrazoxane,"1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone",COc1ccccc1N1CCN(C(=O)COc2cc(C)cc(C)c2C)CC1,100030623.0,,BBB-,"InChI=1S/C22H28N2O3/c1-16-13-17(2)18(3)21(14-16)27-15-22(25)24-11-9-23(10-12-24)19-7-5-6-8-20(19)26-4/h5-8,13-14H,9-12,15H2,1-4H3",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4023,metronidazole,(e)-3-(furan-2-yl)-n-[(1r)-1-[4-[(3r)-3-methylpiperidin-1-yl]phenyl]ethyl]-2-phenylprop-2-enamide,C[C@@H]1CCCN(c2ccc([C@@H](C)NC(=O)/C(=C/c3ccco3)c3ccccc3)cc2)C1,100004173.0,,BBB+,"InChI=1S/C27H30N2O2/c1-20-8-6-16-29(19-20)24-14-12-22(13-15-24)21(2)28-27(30)26(18-25-11-7-17-31-25)23-9-4-3-5-10-23/h3-5,7,9-15,17-18,20-21H,6,8,16,19H2,1-2H3,(H,28,30)/b26-18+/t20-,21-/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4026,spironolactone,"n-[3-(3,4-dihydro-2h-quinolin-1-yl)propyl]-3-methyl-4-nitrobenzamide",Cc1cc(C(=O)NCCCN2CCCc3ccccc32)ccc1[N+](=O)[O-],100005267.0,,BBB-,"InChI=1S/C20H23N3O3/c1-15-14-17(9-10-18(15)23(25)26)20(24)21-11-5-13-22-12-4-7-16-6-2-3-8-19(16)22/h2-3,6,8-10,14H,4-5,7,11-13H2,1H3,(H,21,24)",-1.0,R16|R10|R10|,training,,1,2208
+B3DB_classification_4032,chlorthalidone,"(2s)-2-benzylsulfanyl-n-[(1s)-1-(2,5-dimethylphenyl)ethyl]propanamide",Cc1ccc(C)c([C@H](C)NC(=O)[C@H](C)SCc2ccccc2)c1,100002732.0,,BBB-,"InChI=1S/C20H25NOS/c1-14-10-11-15(2)19(12-14)16(3)21-20(22)17(4)23-13-18-8-6-5-7-9-18/h5-12,16-17H,13H2,1-4H3,(H,21,22)/t16-,17-/m0/s1",-1.0,R16|R10|R10|,training,,1,2208
+B3DB_classification_4034,ethambutol,n-[2-(4-methylphenoxy)ethyl]-3-phenylsulfanylpropanamide,Cc1ccc(OCCNC(=O)CCSc2ccccc2)cc1,100003279.0,,BBB-,"InChI=1S/C18H21NO2S/c1-15-7-9-16(10-8-15)21-13-12-19-18(20)11-14-22-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,19,20)",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4035,clobazam,(2r)-2-benzylsulfanyl-n-[2-(4-methylphenoxy)ethyl]propanamide,Cc1ccc(OCCNC(=O)[C@@H](C)SCc2ccccc2)cc1,100002789.0,,BBB+,"InChI=1S/C19H23NO2S/c1-15-8-10-18(11-9-15)22-13-12-20-19(21)16(2)23-14-17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3,(H,20,21)/t16-/m1/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_4036,methylprednisolone,(e)-3-(furan-2-yl)-n-[(2r)-1-(4-methylphenoxy)propan-2-yl]-2-phenylprop-2-enamide,Cc1ccc(OC[C@@H](C)NC(=O)/C(=C/c2ccco2)c2ccccc2)cc1,100004159.0,,BBB-,"InChI=1S/C23H23NO3/c1-17-10-12-20(13-11-17)27-16-18(2)24-23(25)22(15-21-9-6-14-26-21)19-7-4-3-5-8-19/h3-15,18H,16H2,1-2H3,(H,24,25)/b22-15+/t18-/m1/s1",-1.0,R16|R10|R10|,training,,1,2208
+B3DB_classification_4037,isopromethazine,2-chloro-n-[(2r)-1-(4-methylphenoxy)propan-2-yl]-5-nitrobenzamide,Cc1ccc(OC[C@@H](C)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1,100004927.0,,BBB+,"InChI=1S/C17H17ClN2O4/c1-11-3-6-14(7-4-11)24-10-12(2)19-17(21)15-9-13(20(22)23)5-8-16(15)18/h3-9,12H,10H2,1-2H3,(H,19,21)/t12-/m1/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_4046,zonisamide,3-(4-methylphenyl)sulfanyl-n-[(1s)-1-[4-[(3r)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide,Cc1ccc(SCCC(=O)N[C@@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)cc1,100005734.0,,BBB+,"InChI=1S/C24H32N2OS/c1-18-6-12-23(13-7-18)28-16-14-24(27)25-20(3)21-8-10-22(11-9-21)26-15-4-5-19(2)17-26/h6-13,19-20H,4-5,14-17H2,1-3H3,(H,25,27)/t19-,20+/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4047,delavirdine,"(2s)-n-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-n-methyl-2-(4-methylphenyl)sulfanylpropanamide",Cc1ccc(S[C@@H](C)C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1,100005625.0,,BBB-,"InChI=1S/C20H20ClN3O2S/c1-13-8-10-15(11-9-13)27-14(2)20(25)24(3)12-18-22-19(23-26-18)16-6-4-5-7-17(16)21/h4-11,14H,12H2,1-3H3/t14-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4048,trifluoperazine,"(2s)-n-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide",Cc1ccc(S[C@@H](C)C(=O)NCc2nc(-c3ccccc3Cl)no2)cc1,100005566.0,,BBB+,"InChI=1S/C19H18ClN3O2S/c1-12-7-9-14(10-8-12)26-13(2)19(24)21-11-17-22-18(23-25-17)15-5-3-4-6-16(15)20/h3-10,13H,11H2,1-2H3,(H,21,24)/t13-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4049,thiotepa,"(2s)-2-(4-methylphenyl)sulfanyl-n-[(4r)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]propanamide",Cc1ccc(S[C@@H](C)C(=O)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)cc1,100005453.0,,BBB+,"InChI=1S/C22H27NO2S/c1-14-6-9-17(10-7-14)26-16(3)21(24)23-19-13-22(4,5)25-20-11-8-15(2)12-18(19)20/h6-12,16,19H,13H2,1-5H3,(H,23,24)/t16-,19+/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4050,tamoxifen,(2r)-2-(4-methylphenyl)sulfanyl-n-[3-(4-propan-2-yloxyphenyl)propyl]propanamide,Cc1ccc(S[C@H](C)C(=O)NCCCc2ccc(OC(C)C)cc2)cc1,100005376.0,,BBB+,"InChI=1S/C22H29NO2S/c1-16(2)25-20-11-9-19(10-12-20)6-5-15-23-22(24)18(4)26-21-13-7-17(3)8-14-21/h7-14,16,18H,5-6,15H2,1-4H3,(H,23,24)/t18-/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4051,trimetrexate,"(2r)-n-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide",Cc1ccc(S[C@H](C)C(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1,100005582.0,,BBB-,"InChI=1S/C19H18BrN3O2S/c1-12-6-8-16(9-7-12)26-13(2)19(24)21-11-17-22-18(23-25-17)14-4-3-5-15(20)10-14/h3-10,13H,11H2,1-2H3,(H,21,24)/t13-/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4052,flucloxacillin,"n-[(1r)-1-(3,4-dimethylphenyl)ethyl]-3-phenylsulfanylpropanamide",Cc1ccc([C@@H](C)NC(=O)CCSc2ccccc2)cc1C,100003364.0,,BBB-,"InChI=1S/C19H23NOS/c1-14-9-10-17(13-15(14)2)16(3)20-19(21)11-12-22-18-7-5-4-6-8-18/h4-10,13,16H,11-12H2,1-3H3,(H,20,21)/t16-/m1/s1",-1.0,R16|R10|R10|,training,,1,2208
+B3DB_classification_4053,flucytosine,"n-[(1s)-1-(3,4-dimethylphenyl)ethyl]-3-phenylsulfanylpropanamide",Cc1ccc([C@H](C)NC(=O)CCSc2ccccc2)cc1C,100003366.0,,BBB+,"InChI=1S/C19H23NOS/c1-14-9-10-17(13-15(14)2)16(3)20-19(21)11-12-22-18-7-5-4-6-8-18/h4-10,13,16H,11-12H2,1-3H3,(H,20,21)/t16-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4055,daunorubicin,"(2s)-2-benzylsulfanyl-n-[(1s)-1-(3,4-dimethylphenyl)ethyl]propanamide",Cc1ccc([C@H](C)NC(=O)[C@H](C)SCc2ccccc2)cc1C,100002958.0,,BBB-,"InChI=1S/C20H25NOS/c1-14-10-11-19(12-15(14)2)16(3)21-20(22)17(4)23-13-18-8-6-5-7-9-18/h5-12,16-17H,13H2,1-4H3,(H,21,22)/t16-,17-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4057,fentanyl,"3-phenylsulfanyl-n-[(4s)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide",Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCSc1ccccc1,100003345.0,,BBB+,"InChI=1S/C21H25NO2S/c1-15-9-10-17-18(14-21(2,3)24-19(17)13-15)22-20(23)11-12-25-16-7-5-4-6-8-16/h4-10,13,18H,11-12,14H2,1-3H3,(H,22,23)/t18-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4058,amitriptyline,"2-[(4-nitrophenyl)methylsulfanyl]-n-[(4s)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide",Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CSCc1ccc([N+](=O)[O-])cc1,100002160.0,,BBB+,"InChI=1S/C21H24N2O4S/c1-14-4-9-17-18(11-21(2,3)27-19(17)10-14)22-20(24)13-28-12-15-5-7-16(8-6-15)23(25)26/h4-10,18H,11-13H2,1-3H3,(H,22,24)/t18-/m0/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_4059,amobarbital,"2-[(4-nitrophenyl)methylsulfanyl]-n-[(4r)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide",Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CSCc1ccc([N+](=O)[O-])cc1,100002163.0,,BBB+,"InChI=1S/C21H24N2O4S/c1-14-4-9-17-18(11-21(2,3)27-19(17)10-14)22-20(24)13-28-12-15-5-7-16(8-6-15)23(25)26/h4-10,18H,11-13H2,1-3H3,(H,22,24)/t18-/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4060,buprenorphine,"(2r)-2-phenylsulfanyl-n-[(4r)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]propanamide",Cc1ccc2c(c1)[C@H](NC(=O)[C@@H](C)Sc1ccccc1)CC(C)(C)O2,100002476.0,,BBB+,"InChI=1S/C21H25NO2S/c1-14-10-11-19-17(12-14)18(13-21(3,4)24-19)22-20(23)15(2)25-16-8-6-5-7-9-16/h5-12,15,18H,13H2,1-4H3,(H,22,23)/t15-,18-/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4061,hydroxycarbamide,"3-(4-chlorophenyl)sulfanyl-n-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide",Cc1cccc(-c2noc(CNC(=O)CCSc3ccc(Cl)cc3)n2)c1,100003657.0,,BBB+,"InChI=1S/C19H18ClN3O2S/c1-13-3-2-4-14(11-13)19-22-18(25-23-19)12-21-17(24)9-10-26-16-7-5-15(20)6-8-16/h2-8,11H,9-10,12H2,1H3,(H,21,24)",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4062,loperamide,(e)-3-(furan-2-yl)-n-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-phenylprop-2-enamide,Cc1cccc(CSCCNC(=O)/C(=C/c2ccco2)c2ccccc2)c1,100003954.0,,BBB-,"InChI=1S/C23H23NO2S/c1-18-7-5-8-19(15-18)17-27-14-12-24-23(25)22(16-21-11-6-13-26-21)20-9-3-2-4-10-20/h2-11,13,15-16H,12,14,17H2,1H3,(H,24,25)/b22-16+",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4063,amantadine,n-[(2s)-1-(2-methylphenoxy)propan-2-yl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide,Cc1ccccc1OC[C@H](C)NC(=O)CSCc1ccc([N+](=O)[O-])cc1,100002130.0,,BBB+,"InChI=1S/C19H22N2O4S/c1-14-5-3-4-6-18(14)25-11-15(2)20-19(22)13-26-12-16-7-9-17(10-8-16)21(23)24/h3-10,15H,11-13H2,1-2H3,(H,20,22)/t15-/m0/s1",-1.0,R16|R16|R10|R10|,training,,1,2208
+B3DB_classification_4064,bretylium,(2s)-n-[(2s)-1-(2-methylphenoxy)propan-2-yl]-2-phenylsulfanylpropanamide,Cc1ccccc1OC[C@H](C)NC(=O)[C@H](C)Sc1ccccc1,100002431.0,,BBB-,"InChI=1S/C19H23NO2S/c1-14-9-7-8-12-18(14)22-13-15(2)20-19(21)16(3)23-17-10-5-4-6-11-17/h4-12,15-16H,13H2,1-3H3,(H,20,21)/t15-,16-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4069,praziquantel,(3s)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanamide,NC(=O)C[C@@H](c1ccc(O)cc1)c1oc(CN2CCOCC2)cc(=O)c1O,100004891.0,,BBB+,"InChI=1S/C19H22N2O6/c20-17(24)10-15(12-1-3-13(22)4-2-12)19-18(25)16(23)9-14(27-19)11-21-5-7-26-8-6-21/h1-4,9,15,22,25H,5-8,10-11H2,(H2,20,24)/t15-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4070,ketorolac,(3r)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-quinolin-4-ylpropanamide,NC(=O)C[C@@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1ccnc2ccccc12,100003826.0,,BBB-,"InChI=1S/C22H23N3O5/c23-20(27)12-17(15-5-6-24-18-4-2-1-3-16(15)18)22-21(28)19(26)11-14(30-22)13-25-7-9-29-10-8-25/h1-6,11,17,28H,7-10,12-13H2,(H2,23,27)/t17-/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4071,pravastatin,(3r)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanamide,NC(=O)C[C@H](c1ccc(O)cc1)c1oc(CN2CCOCC2)cc(=O)c1O,100004889.0,,BBB-,"InChI=1S/C19H22N2O6/c20-17(24)10-15(12-1-3-13(22)4-2-12)19-18(25)16(23)9-14(27-19)11-21-5-7-26-8-6-21/h1-4,9,15,22,25H,5-8,10-11H2,(H2,20,24)/t15-/m1/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4072,ketoconazole,(3s)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-quinolin-4-ylpropanamide,NC(=O)C[C@H](c1oc(CN2CCOCC2)cc(=O)c1O)c1ccnc2ccccc12,100003823.0,,BBB-,"InChI=1S/C22H23N3O5/c23-20(27)12-17(15-5-6-24-18-4-2-1-3-16(15)18)22-21(28)19(26)11-14(30-22)13-25-7-9-29-10-8-25/h1-6,11,17,28H,7-10,12-13H2,(H2,23,27)/t17-/m0/s1",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4079,mefloquine,(e)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(furan-2-yl)-2-phenylprop-2-en-1-one,O=C(/C(=C/c1ccco1)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,100004046.0,,BBB+,"InChI=1S/C23H22N2O4S/c26-23(22(18-20-10-7-17-29-20)19-8-3-1-4-9-19)24-13-15-25(16-14-24)30(27,28)21-11-5-2-6-12-21/h1-12,17-18H,13-16H2/b22-18+",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4087,ketoprofen,(e)-n-(2-benzylsulfanylethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide,O=C(NCCSCc1ccccc1)/C(=C/c1ccco1)c1ccccc1,100003825.0,,BBB+,"InChI=1S/C22H21NO2S/c24-22(23-13-15-26-17-18-8-3-1-4-9-18)21(16-20-12-7-14-25-20)19-10-5-2-6-11-19/h1-12,14,16H,13,15,17H2,(H,23,24)/b21-16+",-1.0,R16|R10|,training,,1,2208
+B3DB_classification_4088,ketamine,(e)-n-[2-(4-chlorophenyl)sulfanylethyl]-3-(furan-2-yl)-2-phenylprop-2-enamide,O=C(NCCSc1ccc(Cl)cc1)/C(=C/c1ccco1)c1ccccc1,100003821.0,,BBB+,"InChI=1S/C21H18ClNO2S/c22-17-8-10-19(11-9-17)26-14-12-23-21(24)20(15-18-7-4-13-25-18)16-5-2-1-3-6-16/h1-11,13,15H,12,14H2,(H,23,24)/b20-15+",-1.0,R16|R10|R10|,training,,1,2208
+B3DB_classification_4089,doxepin,"n-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide",O=C(NCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(CN2CCOCC2)cc1,100003158.0,,BBB+,"InChI=1S/C21H21ClN4O3/c22-18-7-5-16(6-8-18)20-24-19(29-25-20)13-23-21(27)17-3-1-15(2-4-17)14-26-9-11-28-12-10-26/h1-8H,9-14H2,(H,23,27)",-1.0,R16|R10|R10|,training,,1,2208
+B3DB_classification_4108,selegiline,n-methyl-1-phenyl-n-prop-2-ynylpropan-2-amine,C#CCN(C)C(C)Cc1ccccc1,5195.0,,BBB+,"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",-1.0,R19|R14|R27|,training,,1,2208
+B3DB_classification_4125,fursutiamine,n-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide,CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N,3441.0,,BBB+,"InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4126,dibenzoyl thiamine,[4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate,CC(=C(CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,134538.0,,BBB+,"InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)",-1.0,R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_4127,bisbentiamine,[4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate,CC(=C(CCOC(=O)c1ccccc1)SSC(CCOC(=O)c1ccccc1)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,71649.0,,BBB+,"InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)",-1.0,R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_4128,benfotiamine,s-[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate,CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,2320.0,,BBB+,"InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)",-1.0,R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_4129,cycotiamine,"n-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[1-(2-oxo-1,3-oxathian-4-ylidene)ethyl]formamide",CC(=C1CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,71666.0,,BBB+,"InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)",-1.0,R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_4130,spirilene,"8-[4-(4-fluorophenyl)pent-3-enyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one",CC(=CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,101660.0,,BBB+,"InChI=1S/C24H28FN3O/c1-19(20-9-11-21(25)12-10-20)6-5-15-27-16-13-24(14-17-27)23(29)26-18-28(24)22-7-3-2-4-8-22/h2-4,6-12H,5,13-18H2,1H3,(H,26,29)",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4156,pidolacetamol,(4-acetamidophenyl) 5-oxopyrrolidine-2-carboxylate,CC(=O)Nc1ccc(OC(=O)C2CCC(=O)N2)cc1,13938201.0,,BBB+,"InChI=1S/C13H14N2O4/c1-8(16)14-9-2-4-10(5-3-9)19-13(18)11-6-7-12(17)15-11/h2-5,11H,6-7H2,1H3,(H,14,16)(H,15,17)",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4186,acefurtiamine,[4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-(furan-2-carbonylsulfanyl)pent-3-enyl] 2-acetyloxyacetate,CC(=O)OCC(=O)OCCC(SC(=O)c1ccco1)=C(C)N(C=O)Cc1cnc(C)nc1N,170369.0,,BBB+,"InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)",-1.0,R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_4195,acetiamine,[3-acetylsulfanyl-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]pent-3-enyl] acetate,CC(=O)OCCC(SC(C)=O)=C(C)N(C=O)Cc1cnc(C)nc1N,68748.0,,BBB+,"InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)",-1.0,R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_4200,stiripentol [mi],"1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol",CC(C)(C)C(O)C=Cc1ccc2c(c1)OCO2,39524.0,,BBB+,"InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4204,hopantenic-acid,"4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid",CC(C)(CO)C(O)C(=O)NCCCC(=O)O,2527.0,,BBB+,"InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)",-1.0,R19|R6|R27|,training,,1,2208
+B3DB_classification_4211,gramicidin-j2,,CC(C)CC(N)C(=O)NC(CCCN)C(=O)NC(C(=O)NC(CCCN)C(=O)N1CCCC1C(=O)NC(C=O)Cc1ccccc1)C(C)C,,,BBB-,"InChI=1S/C35H58N8O6/c1-22(2)19-26(38)31(45)40-27(13-8-16-36)32(46)42-30(23(3)4)34(48)41-28(14-9-17-37)35(49)43-18-10-15-29(43)33(47)39-25(21-44)20-24-11-6-5-7-12-24/h5-7,11-12,21-23,25-30H,8-10,13-20,36-38H2,1-4H3,(H,39,47)(H,40,45)(H,41,48)(H,42,46)",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4217,cathinone,2-amino-1-phenylpropan-1-one,CC(N)C(=O)c1ccccc1,107786.0,,BBB+,"InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4218,metaraminol,3-(2-amino-1-hydroxypropyl)phenol,CC(N)C(O)c1cccc(O)c1,4087.0,,BBB-,"InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3",-1.0,R19|R28|R27|R36|,training,,1,2208
+B3DB_classification_4219,4-(2-aminopropyl)phenol,4-(2-aminopropyl)phenol,CC(N)Cc1ccc(O)cc1,3651.0,,BBB-,"InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3",-1.0,R19|R6|R27|,training,,1,2208
+B3DB_classification_4293,phendimetrazine,"3,4-dimethyl-2-phenylmorpholine",CC1C(c2ccccc2)OCCN1C,12460.0,,BBB+,"InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3",-1.0,R19|R14|R23|R27|,training,,1,2208
+B3DB_classification_4318,oxazolam,"10-chloro-2-methyl-11b-phenyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one",CC1CN2CC(=O)Nc3ccc(Cl)cc3C2(c2ccccc2)O1,4617.0,,BBB+,"InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)",-1.0,R19|R6|R27|,training,,1,2208
+B3DB_classification_4320,3-methylclonazepam,"5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one",CC1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O,93364.0,,BBB+,"InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4321,fluotracene,"n,n-dimethyl-3-[10-methyl-2-(trifluoromethyl)-9,10-dihydroanthracen-9-yl]propan-1-amine",CC1c2ccccc2C(CCCN(C)C)c2cc(C(F)(F)F)ccc21,42291.0,,BBB+,"InChI=1S/C21H24F3N/c1-14-16-7-4-5-8-18(16)19(9-6-12-25(2)3)20-13-15(21(22,23)24)10-11-17(14)20/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3",-1.0,R19|R6|R27|,training,,1,2208
+B3DB_classification_4330,lofentanil,methyl 3-methyl-1-(2-phenylethyl)-4-(n-propanoylanilino)piperidine-4-carboxylate,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1C,123642.0,,BBB+,"InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4337,betameprodine,(3-ethyl-1-methyl-4-phenylpiperidin-4-yl) propanoate,CCC(=O)OC1(c2ccccc2)CCN(C)CC1CC,61118.0,,BBB+,"InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3",-1.0,R19|R6|R27|,training,,1,2208
+B3DB_classification_4349,gramicidin-s-3,n-[1-[[5-amino-1-[[1-[[1-[2-[[1-[(5-amino-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide,CCC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(N)CC(C)C)C(=O)NC(CCCN)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC)C(=O)NC(C=O)CCCN,85092224.0,,BBB-,"InChI=1S/C58H90N12O10/c1-7-42(51(73)62-40(35-71)23-15-27-59)63-55(77)48-25-18-30-70(48)58(80)47(34-39-21-13-10-14-22-39)68-54(76)45(32-37(5)6)66-53(75)44(24-16-28-60)65-52(74)43(8-2)64-56(78)49-26-17-29-69(49)57(79)46(33-38-19-11-9-12-20-38)67-50(72)41(61)31-36(3)4/h9-14,19-22,35-37,40-49H,7-8,15-18,23-34,59-61H2,1-6H3,(H,62,73)(H,63,77)(H,64,78)(H,65,74)(H,66,75)(H,67,72)(H,68,76)",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4374,5-ethyl-5-(1-methylbutenyl)barbituric acid,"5-ethyl-5-pent-2-en-2-yl-1,3-diazinane-2,4,6-trione",CCC=C(C)C1(CC)C(=O)NC(=O)NC1=O,31319.0,,BBB+,"InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4384,picenadol,"3-(1,3-dimethyl-4-propylpiperidin-4-yl)phenol",CCCC1(c2cccc(O)c2)CCN(C)CC1C,10469079.0,,BBB+,"InChI=1S/C16H25NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h5-7,11,13,18H,4,8-10,12H2,1-3H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4400,estradiol,n-propyl-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide,CCCNC(=O)c1ccc2c(c1)N(C(C)CN1CCCC1)c1ccccc1S2,9800851.0,,BBB+,"InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)",-1.0,R19|R27|R36|,training,,1,2208
+B3DB_classification_4410,(s)-remoxipride,"3-bromo-n-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide",CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC,54940.0,,BBB+,"InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)",-1.0,R19|R14|R23|R27|,training,,1,2208
+B3DB_classification_4413,cinromide,3-(3-bromophenyl)-n-ethylprop-2-enamide,CCNC(=O)C=Cc1cccc(Br)c1,42754.0,,BBB+,"InChI=1S/C11H12BrNO/c1-2-13-11(14)7-6-9-4-3-5-10(12)8-9/h3-8H,2H2,1H3,(H,13,14)",-1.0,R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_4416,enalapril,1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O,3222.0,,BBB-,"InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)",-1.0,R19|R28|R14|R23|R27|R36|,training,,1,2208
+B3DB_classification_4423,137-76-8,ethyl [2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformate,CCOC(=O)OCCC(SC(=O)OCC)=C(C)N(C=O)Cc1cnc(C)nc1N,2679.0,,BBB+,"InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)",-1.0,R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_4430,brifentanil,n-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl]-n-(2-fluorophenyl)-2-methoxyacetamide,CCn1nnn(CCN2CCC(N(C(=O)COC)c3ccccc3F)C(C)C2)c1=O,13653621.0,,BBB+,"InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4431,avizafone,"2,6-diamino-n-[2-(2-benzoyl-4-chloro-n-methylanilino)-2-oxoethyl]hexanamide",CN(C(=O)CNC(=O)C(N)CCCCN)c1ccc(Cl)cc1C(=O)c1ccccc1,4490792.0,,BBB+,"InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4436,119356-76-2,"n,n-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine",CN(C)C(CCOc1cccc2ccccc12)c1ccccc1,6093437.0,,BBB+,"InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4450,clemeprol,1-(3-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-2-ol,CN(C)CC(O)C(c1ccccc1)c1cccc(Cl)c1,10108256.0,,BBB+,"InChI=1S/C17H20ClNO/c1-19(2)12-16(20)17(13-7-4-3-5-8-13)14-9-6-10-15(18)11-14/h3-11,16-17,20H,12H2,1-2H3",-1.0,R19|R6|R27|,training,,1,2208
+B3DB_classification_4451,zimeldine,"3-(4-bromophenyl)-n,n-dimethyl-3-pyridin-3-ylprop-2-en-1-amine",CN(C)CC=C(c1ccc(Br)cc1)c1cccnc1,41987.0,,BBB+,"InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4452,elanzepine,"3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-n,n-dimethylpropan-1-amine",CN(C)CCC=C1c2ccccc2CNc2cc(Cl)ccc21,77910625.0,,BBB+,"InChI=1S/C19H21ClN2/c1-22(2)11-5-8-17-16-7-4-3-6-14(16)13-21-19-12-15(20)9-10-18(17)19/h3-4,6-10,12,21H,5,11,13H2,1-2H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4453,dothiepin,"3-(6h-benzo[c][1]benzothiepin-11-ylidene)-n,n-dimethylpropan-1-amine",CN(C)CCC=C1c2ccccc2CSc2ccccc21,3155.0,,BBB+,"InChI=1S/C19H21NS/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",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4454,chlorprothixene,"3-(2-chlorothioxanthen-9-ylidene)-n,n-dimethylpropan-1-amine",CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21,2729.0,,BBB+,"InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4456,cinfenine,n-(2-benzhydryloxyethyl)-n-methyl-3-phenylprop-2-en-1-amine,CN(CC=Cc1ccccc1)CCOC(c1ccccc1)c1ccccc1,193979.0,,BBB+,"InChI=1S/C25H27NO/c1-26(19-11-14-22-12-5-2-6-13-22)20-21-27-25(23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-18,25H,19-21H2,1H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4459,ricasetron,"3,3-dimethyl-n-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2h-indole-1-carboxamide",CN1C2CCC1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2,9883287.0,,BBB+,"InChI=1S/C19H27N3O/c1-19(2)12-22(17-7-5-4-6-16(17)19)18(23)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,13-15H,8-12H2,1-3H3,(H,20,23)",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4460,schembl6695569,1-cyclohexyl-n-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxamide,CN1C2CCC1CC(NC(=O)c1cn(C3CCCCC3)c3ccccc3c1=O)C2,18957007.0,,BBB+,"InChI=1S/C24H31N3O2/c1-26-18-11-12-19(26)14-16(13-18)25-24(29)21-15-27(17-7-3-2-4-8-17)22-10-6-5-9-20(22)23(21)28/h5-6,9-10,15-19H,2-4,7-8,11-14H2,1H3,(H,25,29)",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4464,losindole,"6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole",CN1CC2Cc3ccc(Cl)cc3C(c3ccccc3)C2C1,70609497.0,,BBB+,"InChI=1S/C19H20ClN/c1-21-11-15-9-14-7-8-16(20)10-17(14)19(18(15)12-21)13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11-12H2,1H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4472,"(z)-2-(2-chloro-10-(4-methylpiperazin-1-yl)-5h-dibenzo[a,d][7]annulen-5-ylidene)acetonitrile","2-[6-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile",CN1CCN(C2=Cc3cc(Cl)ccc3C(=CC#N)c3ccccc32)CC1,3052780.0,,BBB+,"InChI=1S/C22H20ClN3/c1-25-10-12-26(13-11-25)22-15-16-14-17(23)6-7-18(16)20(8-9-24)19-4-2-3-5-21(19)22/h2-8,14-15H,10-13H2,1H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4473,tenilapine,"2-[9-(4-methylpiperazin-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile",CN1CCN(C2=Nc3cscc3C(=CC#N)c3cscc32)CC1,3086153.0,,BBB+,"InChI=1S/C17H16N4S2/c1-20-4-6-21(7-5-20)17-15-10-22-8-13(15)12(2-3-18)14-9-23-11-16(14)19-17/h2,8-11H,4-7H2,1H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4474,loprazolam,"6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4h-imidazo[1,2-a][1,4]benzodiazepin-1-one",CN1CCN(C=C2N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1,62179.0,,BBB+,"InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3",-1.0,R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_4476,orbinamon,"n,n-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide",CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,5454.0,,BBB+,"InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4480,tuclazepam,"[7-chloro-5-(2-chlorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methanol",CN1c2ccc(Cl)cc2C(c2ccccc2Cl)=NCC1CO,11724484.0,,BBB+,"InChI=1S/C17H16Cl2N2O/c1-21-12(10-22)9-20-17(13-4-2-3-5-15(13)19)14-8-11(18)6-7-16(14)21/h2-8,12,22H,9-10H2,1H3",-1.0,R19|R6|R27|,training,,1,2208
+B3DB_classification_4484,chlordiazepoxide,,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1,2712.0,,BBB+,"InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)",-1.0,R19|R27|R27|,training,,1,2208
+B3DB_classification_4491,oxaprotiline,"1-(methylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-ol",CNCC(O)CC12CCC(c3ccccc31)c1ccccc12,38207.0,,BBB+,"InChI=1S/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3",-1.0,R19|R6|R27|,training,,1,2208
+B3DB_classification_4493,nomelidine,3-(4-bromophenyl)-n-methyl-3-pyridin-3-ylprop-2-en-1-amine,CNCC=C(c1ccc(Br)cc1)c1cccnc1,68799.0,,BBB+,"InChI=1S/C15H15BrN2/c1-17-10-8-15(13-3-2-9-18-11-13)12-4-6-14(16)7-5-12/h2-9,11,17H,10H2,1H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4495,atomoxetine,n-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine,CNCCC(Oc1ccccc1C)c1ccccc1,6850813.0,,BBB+,"InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3",-1.0,R19|R6|R14|R23|R27|R37|,training,,1,2208
+B3DB_classification_4496,nemonapride,n-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide,CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl,4452.0,,BBB+,"InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)",-1.0,R19|R14|R23|R27|,training,,1,2208
+B3DB_classification_4554,roletamide,"3-(2,5-dihydropyrrol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one",COc1cc(C(=O)C=CN2CC=CC2)cc(OC)c1OC,24909.0,,BBB+,"InChI=1S/C16H19NO4/c1-19-14-10-12(11-15(20-2)16(14)21-3)13(18)6-9-17-7-4-5-8-17/h4-6,9-11H,7-8H2,1-3H3",-1.0,R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_4555,cinoctramide,"1-(azocan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one",COc1cc(C=CC(=O)N2CCCCCCC2)cc(OC)c1OC,193983.0,,BBB+,"InChI=1S/C19H27NO4/c1-22-16-13-15(14-17(23-2)19(16)24-3)9-10-18(21)20-11-7-5-4-6-8-12-20/h9-10,13-14H,4-8,11-12H2,1-3H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4556,"3-(3,4,5-trimethoxyphenyl)prop-2-enamide","3-(3,4,5-trimethoxyphenyl)prop-2-enamide",COc1cc(C=CC(N)=O)cc(OC)c1OC,21783.0,,BBB+,"InChI=1S/C12H15NO4/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H2,13,14)",-1.0,R19|R27|R27|R30|,training,,1,2208
+B3DB_classification_4559,ciladopa,"2-[4-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one",COc1ccc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1OC,55036.0,,BBB+,"InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4562,dimeprozan,"3-(2-methoxyxanthen-9-ylidene)-n,n-dimethylpropan-1-amine",COc1ccc2c(c1)C(=CCCN(C)C)c1ccccc1O2,208840.0,,BBB+,"InChI=1S/C19H21NO2/c1-20(2)12-6-8-15-16-7-4-5-9-18(16)22-19-11-10-14(21-3)13-17(15)19/h4-5,7-11,13H,6,12H2,1-3H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4564,levopromazine,"3-(2-methoxyphenothiazin-10-yl)-n,n,2-trimethylpropan-1-amine",COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,3916.0,,BBB+,"InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3",-1.0,R19|R6|R14|R23|R27|,training,,1,2208
+B3DB_classification_4570,tropapride,"n-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethoxybenzamide",COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC,3065828.0,,BBB+,"InChI=1S/C23H28N2O3/c1-27-21-10-6-9-20(22(21)28-2)23(26)24-17-13-18-11-12-19(14-17)25(18)15-16-7-4-3-5-8-16/h3-10,17-19H,11-15H2,1-2H3,(H,24,26)",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4579,umespirone,,COc1ccccc1N1CCN(CCCCN2C(=O)C3C(=O)N(C(C)(C)C)C(=O)C(C2=O)C3(C)C)CC1,,,BBB+,"InChI=1S/C28H40N4O5/c1-27(2,3)32-25(35)21-23(33)31(24(34)22(26(32)36)28(21,4)5)14-10-9-13-29-15-17-30(18-16-29)19-11-7-8-12-20(19)37-6/h7-8,11-12,21-22H,9-10,13-18H2,1-6H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4580,florfenicol,"2,2-dichloro-n-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide",CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1,5201447.0,,BBB+,"InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4582,sumacetamol,(4-acetamidophenyl) 2-acetamido-4-methylsulfanylbutanoate,CSCCC(NC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1,10041933.0,,BBB+,"InChI=1S/C15H20N2O4S/c1-10(18)16-12-4-6-13(7-5-12)21-15(20)14(8-9-22-3)17-11(2)19/h4-7,14H,8-9H2,1-3H3,(H,16,18)(H,17,19)",-1.0,R19|R6|R27|,training,,1,2208
+B3DB_classification_4584,benzaprinoxide,"3-(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-n,n-dimethylpropan-1-amine oxide",C[N+](C)([O-])CCC=C1c2ccccc2C=Cc2c(Cl)cccc21,68694.0,,BBB+,"InChI=1S/C20H20ClNO/c1-22(2,23)14-6-10-17-16-8-4-3-7-15(16)12-13-19-18(17)9-5-11-20(19)21/h3-5,7-13H,6,14H2,1-2H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4588,ropizine,n-(4-benzhydrylpiperazin-1-yl)-1-(6-methylpyridin-2-yl)methanimine,Cc1cccc(C=NN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1,66268.0,,BBB+,"InChI=1S/C24H26N4/c1-20-9-8-14-23(26-20)19-25-28-17-15-27(16-18-28)24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-14,19,24H,15-18H2,1H3",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4604,lorcinadol,3-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyridazine,Clc1ccc(N2CCN(CC=Cc3ccccc3)CC2)nn1,71312.0,,BBB+,"InChI=1S/C17H19ClN4/c18-16-8-9-17(20-19-16)22-13-11-21(12-14-22)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4605,nuclotixene,3-[(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane,Clc1ccc2c(c1)C(=CC1CN3CCC1CC3)c1ccccc1S2,166584.0,,BBB+,"InChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4609,lorpiprazole,"5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene",FC(F)(F)c1cccc(N2CCN(CCc3nnc4n3CC3CCCC43)CC2)c1,13748845.0,,BBB+,"InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4618,dl-tryptophan,2-amino-3-(1h-indol-3-yl)propanoic acid,NC(Cc1c[nH]c2ccccc12)C(=O)O,1148.0,,BBB+,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4630,ilepcimide,"3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one",O=C(C=Cc1ccc2c(c1)OCO2)N1CCCCC1,54930.0,,BBB+,"InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4650,lortalamine,,O=C1CC2c3cc(Cl)ccc3OC3(CCNCC23)N1,,,BBB+,"InChI=1S/C14H15ClN2O2/c15-8-1-2-12-10(5-8)9-6-13(18)17-14(19-12)3-4-16-7-11(9)14/h1-2,5,9,11,16H,3-4,6-7H2,(H,17,18)",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4652,cinperene,"3-phenyl-3-[1-(3-phenylprop-2-enyl)piperidin-4-yl]piperidine-2,6-dione",O=C1CCC(c2ccccc2)(C2CCN(CC=Cc3ccccc3)CC2)C(=O)N1,26917.0,,BBB+,"InChI=1S/C25H28N2O2/c28-23-13-16-25(24(29)26-23,21-11-5-2-6-12-21)22-14-18-27(19-15-22)17-7-10-20-8-3-1-4-9-20/h1-12,22H,13-19H2,(H,26,28,29)",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4654,demoxepam,,O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1,13756.0,,BBB+,"InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19)",-1.0,R19|R27|R27|,training,,1,2208
+B3DB_classification_4656,schembl5783301,"3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1h-quinazoline-2,4-dione",O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc(F)cc3)C2C1,22025970.0,,BBB+,"InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4658,piflutixol,2-[1-[3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol,OCCC1CCN(CCC=C2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1,68714.0,,BBB+,"InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4659,pinoxepin,2-[4-[3-(2-chloro-6h-benzo[c][1]benzoxepin-11-ylidene)propyl]piperazin-1-yl]ethanol,OCCN1CCN(CCC=C2c3ccccc3COc3ccc(Cl)cc32)CC1,26390.0,,BBB+,"InChI=1S/C23H27ClN2O2/c24-19-7-8-23-22(16-19)21(20-5-2-1-4-18(20)17-28-23)6-3-9-25-10-12-26(13-11-25)14-15-27/h1-2,4-8,16,27H,3,9-15,17H2",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4660,temazepam,2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol,OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,17012.0,,BBB+,"InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2",-1.0,R19|R19|R28|R27|R36|,training,,1,2208
+B3DB_classification_4661,clopenthixol,2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol,OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1,12454.0,,BBB+,"InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2",-1.0,R19|R27|,training,,1,2208
+B3DB_classification_4663,cyprazepam,,[O-][N+]1=C(c2ccccc2)c2cc(Cl)ccc2N=C(NCC2CC2)C1,27452.0,,BBB+,"InChI=1S/C19H18ClN3O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)23(24)12-18(22-17)21-11-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2,(H,21,22)",-1.0,R19|R27|R27|,training,,1,2208
+B3DB_classification_4664,dexoxadrol (dioxadrol and levoxadrol),"2-(2,2-diphenyl-1,3-dioxolan-4-yl)piperidine",c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1,66270.0,,BBB+,"InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2",-1.0,R19|R6|R6|R6|R27|,training,,1,2208
+B3DB_classification_4670,2-ethoxy-6-fluorophenylboronic acid,(2-ethoxy-6-fluorophenyl)boronic acid,CCOc1cccc(F)c1B(O)O,16217469.0,,BBB+,"InChI=1S/C8H10BFO3/c1-2-13-7-5-3-4-6(10)8(7)9(11)12/h3-5,11-12H,2H2,1H3",-1.0,R28|,training,,1,2208
+B3DB_classification_4675,carbamazepineepoxide,"(2r,4r)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide",NC(=O)N1c2ccccc2[C@H]2O[C@@H]2c2ccccc21,29975387.0,,BBB+,"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)/t13-,14-/m1/s1",-1.0,R28|R9|R24|,training,,1,2208
+B3DB_classification_4677,cromoglicicacid,5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,2882.0,,BBB-,"InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)",-1.0,R28|R9|R15|R27|,training,,1,2208
+B3DB_classification_4681,cycotiamine,"n-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(1z)-1-(2-oxo-1,3-oxathian-4-ylidene)ethyl]formamide",C/C(=C1\CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,10357917.0,,BBB+,"InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8-",,R6|,training,,1,2208
+B3DB_classification_4682,spirilene,"8-[(e)-4-(4-fluorophenyl)pent-3-enyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one",C/C(=C\CCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,6504344.0,,BBB+,"InChI=1S/C24H28FN3O/c1-19(20-9-11-21(25)12-10-20)6-5-15-27-16-13-24(14-17-27)23(29)26-18-28(24)22-7-3-2-4-8-22/h2-4,6-12H,5,13-18H2,1H3,(H,26,29)/b19-6+",,R6|R24|,training,,1,2208
+B3DB_classification_4696,ornidazole,n-[4-(4-acetamidophenyl)sulfonylphenyl]acetamide,CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,6477.0,,BBB+,"InChI=1S/C16H16N2O4S/c1-11(19)17-13-3-7-15(8-4-13)23(21,22)16-9-5-14(6-10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)",,R6|,training,,1,2208
+B3DB_classification_4716,acetiamine,[(z)-3-acetylsulfanyl-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]pent-3-enyl] acetate,CC(=O)OCC/C(SC(C)=O)=C(\C)N(C=O)Cc1cnc(C)nc1N,3033984.0,,BBB+,"InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10-",,R6|,training,,1,2208
+B3DB_classification_4737,cetofenicol,"n-[(1r,2r)-1-(4-acetylphenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide",CC(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1,10358610.0,,BBB+,"InChI=1S/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20)/t10-,11-/m1/s1",,R6|,training,,1,2208
+B3DB_classification_4741,gramicidin-b,2-[2-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]propanoylamino]-n-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-(2-hydroxyethylamino)-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide,CC(C)CC(NC(=O)C(C)NC(=O)CNC(=O)C(NC=O)C(C)C)C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C,16152992.0,,BBB-,"InChI=1S/C97H139N19O17/c1-51(2)38-71(106-84(120)59(17)104-79(119)49-102-94(130)80(55(9)10)103-50-118)87(123)105-60(18)85(121)114-82(57(13)14)96(132)116-83(58(15)16)97(133)115-81(56(11)12)95(131)113-78(45-64-48-101-70-35-27-24-32-67(64)70)93(129)109-72(39-52(3)4)88(124)110-75(42-61-28-20-19-21-29-61)91(127)107-74(41-54(7)8)90(126)112-77(44-63-47-100-69-34-26-23-31-66(63)69)92(128)108-73(40-53(5)6)89(125)111-76(86(122)98-36-37-117)43-62-46-99-68-33-25-22-30-65(62)68/h19-35,46-48,50-60,71-78,80-83,99-101,117H,36-45,49H2,1-18H3,(H,98,122)(H,102,130)(H,103,118)(H,104,119)(H,105,123)(H,106,120)(H,107,127)(H,108,128)(H,109,129)(H,110,124)(H,111,125)(H,112,126)(H,113,131)(H,114,121)(H,115,133)(H,116,132)",,R6|,training,,1,2208
+B3DB_classification_4743,valinegramicidin a,(2r)-2-[[(2s)-2-[[2-[[(2s)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-n-[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-(2-hydroxyethylamino)-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide,CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C,16132269.0,,BBB-,"InChI=1S/C99H140N20O17/c1-51(2)37-73(109-86(123)59(17)107-81(122)49-105-96(133)82(55(9)10)106-50-121)89(126)108-60(18)87(124)117-84(57(13)14)98(135)119-85(58(15)16)99(136)118-83(56(11)12)97(134)116-80(44-64-48-104-72-34-26-22-30-68(64)72)95(132)112-76(40-54(7)8)92(129)115-79(43-63-47-103-71-33-25-21-29-67(63)71)94(131)111-75(39-53(5)6)91(128)114-78(42-62-46-102-70-32-24-20-28-66(62)70)93(130)110-74(38-52(3)4)90(127)113-77(88(125)100-35-36-120)41-61-45-101-69-31-23-19-27-65(61)69/h19-34,45-48,50-60,73-80,82-85,101-104,120H,35-44,49H2,1-18H3,(H,100,125)(H,105,133)(H,106,121)(H,107,122)(H,108,126)(H,109,123)(H,110,130)(H,111,131)(H,112,132)(H,113,127)(H,114,128)(H,115,129)(H,116,134)(H,117,124)(H,118,136)(H,119,135)/t59-,60-,73+,74+,75+,76+,77-,78-,79-,80-,82-,83+,84+,85-/m0/s1",,R6|,training,,1,2208
+B3DB_classification_4746,gramicidin-j2,(2s)-1-[(2s)-5-amino-2-[[(2s)-2-[[(2s)-5-amino-2-[[(2s)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]-n-[(2r)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide,CC(C)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C=O)Cc1ccccc1)C(C)C,10259075.0,,BBB-,"InChI=1S/C35H58N8O6/c1-22(2)19-26(38)31(45)40-27(13-8-16-36)32(46)42-30(23(3)4)34(48)41-28(14-9-17-37)35(49)43-18-10-15-29(43)33(47)39-25(21-44)20-24-11-6-5-7-12-24/h5-7,11-12,21-23,25-30H,8-10,13-20,36-38H2,1-4H3,(H,39,47)(H,40,45)(H,41,48)(H,42,46)/t25-,26+,27+,28+,29+,30+/m1/s1",,R6|,training,,1,2208
+B3DB_classification_4779,lofentanil,"methyl (3r,4s)-3-methyl-1-(2-phenylethyl)-4-(n-propanoylanilino)piperidine-4-carboxylate",CCC(=O)N(c1ccccc1)[C@@]1(C(=O)OC)CCN(CCc2ccccc2)C[C@H]1C,10070040.0,,BBB+,"InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m1/s1",,R6|,training,,1,2208
+B3DB_classification_4782,levopropoxyphene,"[(2r,3s)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate",CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C,200742.0,,BBB+,"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+/m0/s1",,R6|R27|,training,,1,2208
+B3DB_classification_4788,alphaprodine,"[(3s,4r)-1,3-dimethyl-4-phenylpiperidin-4-yl] propanoate",CCC(=O)O[C@]1(c2ccccc2)CCN(C)C[C@@H]1C,120738.0,,BBB+,"InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16+/m0/s1",,R6|R27|R30|,training,,1,2208
+B3DB_classification_4791,pentapiperium,"(1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate",CCC(C)C(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1,27490.0,,BBB-,"InChI=1S/C19H30NO2/c1-5-15(2)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(3,4)14-12-17/h6-10,15,17-18H,5,11-14H2,1-4H3/q+1",,R6|,training,,1,2208
+B3DB_classification_4821,tilidine,"ethyl (1s,2r)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate",CCOC(=O)[C@]1(c2ccccc2)CCC=C[C@H]1N(C)C,30131.0,,BBB+,"InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1",,R6|R27|R30|,training,,1,2208
+B3DB_classification_4823,alphacetylmethadol,"[(3r,6r)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate",CC[C@@H](OC(C)=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1,22308.0,,BBB+,"InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1",,R6|R24|,training,,1,2208
+B3DB_classification_4827,gramicidin-s-3,(2s)-n-[(2s)-1-[[(2s)-5-amino-1-[[(2s)-1-[[(2r)-1-[(2s)-2-[[(2s)-1-[[(2s)-5-amino-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2r)-2-[[(2s)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide,CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](C=O)CCCN,10011466.0,,BBB-,"InChI=1S/C58H90N12O10/c1-7-42(51(73)62-40(35-71)23-15-27-59)63-55(77)48-25-18-30-70(48)58(80)47(34-39-21-13-10-14-22-39)68-54(76)45(32-37(5)6)66-53(75)44(24-16-28-60)65-52(74)43(8-2)64-56(78)49-26-17-29-69(49)57(79)46(33-38-19-11-9-12-20-38)67-50(72)41(61)31-36(3)4/h9-14,19-22,35-37,40-49H,7-8,15-18,23-34,59-61H2,1-6H3,(H,62,73)(H,63,77)(H,64,78)(H,65,74)(H,66,75)(H,67,72)(H,68,76)/t40-,41-,42-,43-,44-,45-,46+,47+,48-,49-/m0/s1",,R6|,training,,1,2208
+B3DB_classification_4828,alphamethadol,"(3s,6r)-6-(dimethylamino)-4,4-diphenylheptan-3-ol",CC[C@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1,10064061.0,,BBB+,"InChI=1S/C21H29NO/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/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20+/m1/s1",,R6|,training,,1,2208
+B3DB_classification_4829,alphacetylmethadol,"[(3s,6r)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate",CC[C@H](OC(C)=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1,62710.0,,BBB+,"InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22+/m1/s1",,R6|,training,,1,2208
+B3DB_classification_4846,lortalamine,"(1r,9r,10s)-6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one",CN1CC[C@@]23NC(=O)C[C@@H](c4cc(Cl)ccc4O2)[C@H]3C1,6917700.0,,BBB+,"InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/t10-,12+,15+/m0/s1",,R6|,training,,1,2208
+B3DB_classification_4853,homatropine,"[(1r,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate",CN1[C@@H]2CC[C@@H]1CC(OC(=O)C(O)c1ccccc1)C2,6321423.0,,BBB+,"InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13-,15?/m1/s1",,R6|,training,,1,2208
+B3DB_classification_4854,hyoscyamine,"[(1s,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2s)-3-hydroxy-2-phenylpropanoate",CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2,154417.0,,BBB+,"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-/m1/s1",,R6|R24|,training,,1,2208
+B3DB_classification_4855,benztropine,"(1r,5s)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane",CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2,1201549.0,,BBB+,"InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20?",,R6|R15|R24|,training,,1,2208
+B3DB_classification_4921,l-amphetamine,(2r)-1-phenylpropan-2-amine,C[C@@H](N)Cc1ccccc1,32893.0,,BBB+,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1",,R6|R24|,training,,1,2208
+B3DB_classification_4947,rimcazole,"9-[3-[(3r,5s)-3,5-dimethylpiperazin-1-yl]propyl]carbazole",C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1,53389.0,,BBB+,"InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3/t16-,17+",,R6|R24|,training,,1,2208
+B3DB_classification_4948,crilvastatin,"[(1r,5r)-3,3,5-trimethylcyclohexyl] (2s)-5-oxopyrrolidine-2-carboxylate",C[C@H]1C[C@@H](OC(=O)[C@@H]2CCC(=O)N2)CC(C)(C)C1,9859832.0,,BBB+,"InChI=1S/C14H23NO3/c1-9-6-10(8-14(2,3)7-9)18-13(17)11-4-5-12(16)15-11/h9-11H,4-8H2,1-3H3,(H,15,16)/t9-,10+,11-/m0/s1",,R6|,training,,1,2208
+B3DB_classification_4966,bevonium,"(1,1-dimethylpiperidin-1-ium-2-yl)methyl 2-hydroxy-2,2-diphenylacetate",C[N+]1(C)CCCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1,31800.0,,BBB-,"InChI=1S/C22H28NO3/c1-23(2)16-10-9-15-20(23)17-26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20,25H,9-10,15-17H2,1-2H3/q+1",,R6|,training,,1,2208
+B3DB_classification_4967,15130-91-3,3-[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]propane-1-sulfonate,C[N+]1(CCCS(=O)(=O)O)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,71869.0,,BBB-,"InChI=1S/C20H29NO6S/c1-21(10-5-11-28(24,25)26)16-8-9-17(21)13-18(12-16)27-20(23)19(14-22)15-6-3-2-4-7-15/h2-4,6-7,16-19,22H,5,8-14H2,1H3/p+1",,R6|,training,,1,2208
+B3DB_classification_4968,atropine n-oxide,"[(1s,5r)-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate",C[N+]1([O-])[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,3000668.0,,BBB+,"InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?,18?",,R6|,training,,1,2208
+B3DB_classification_4972,schembl2056520,"8-iodo-2-methyl-5-(4-methylpiperazin-1-yl)-11h-[1,2,4]triazolo[1,5-c][1,3]benzodiazepine",Cc1nc2n(n1)C(N1CCN(C)CC1)=Nc1cc(I)ccc1C2,10342163.0,,BBB+,"InChI=1S/C16H19IN6/c1-11-18-15-9-12-3-4-13(17)10-14(12)19-16(23(15)20-11)22-7-5-21(2)6-8-22/h3-4,10H,5-9H2,1-2H3",,R6|,training,,1,2208
+B3DB_classification_4976,nuclotixene,3-[(z)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane,Clc1ccc2c(c1)/C(=C\C1CN3CCC1CC3)c1ccccc1S2,10473294.0,,BBB+,"InChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2/b18-11-",,R6|,training,,1,2208
+B3DB_classification_4977,lorpiprazole,"(1s,8r)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene",FC(F)(F)c1cccc(N2CCN(CCc3nnc4n3C[C@@H]3CCC[C@H]43)CC2)c1,20055414.0,,BBB+,"InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m0/s1",,R6|,training,,1,2208
+B3DB_classification_4978,amidapsone,[4-(4-aminophenyl)sulfonylphenyl]urea,NC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,66267.0,,BBB+,"InChI=1S/C13H13N3O3S/c14-9-1-5-11(6-2-9)20(18,19)12-7-3-10(4-8-12)16-13(15)17/h1-8H,14H2,(H3,15,16,17)",,R6|,training,,1,2208
+B3DB_classification_5005,clopenthixol,2-[4-[(3e)-3-(2-chlorothioxanthen-9-ylidene)propyl]cyclohexyl]ethanol,OCCC1CCC(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1,10092317.0,,BBB+,"InChI=1S/C24H27ClOS/c25-19-12-13-24-22(16-19)20(21-5-1-2-7-23(21)27-24)6-3-4-17-8-10-18(11-9-17)14-15-26/h1-2,5-7,12-13,16-18,26H,3-4,8-11,14-15H2/b20-6+",,R6|,training,,1,2208
+B3DB_classification_5011,azidamfenicol,"2-azido-n-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide",[N-]=[N+]=NCC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1,133952.0,,BBB+,"InChI=1S/C11H13N5O5/c12-15-13-5-10(18)14-9(6-17)11(19)7-1-3-8(4-2-7)16(20)21/h1-4,9,11,17,19H,5-6H2,(H,14,18)",,R6|,training,,1,2208
+B3DB_classification_5015,atenolol,2-[4-[(2r)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,180559.0,,BBB-,"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)/t12-/m1/s1",,R9|R24|,training,,1,2208
+B3DB_classification_5016,(r)-(+)-pindolol,(2r)-1-(1h-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol,CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12,155030.0,,BBB+,"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/t11-/m1/s1",,R9|R24|,training,,1,2208
+B3DB_classification_5018,ipratropium,"[(1s,5r)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] (2r)-3-hydroxy-2-phenylpropanoate",CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,6604365.0,,BBB-,"InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19-,21?/m0/s1",,R9|,training,,1,2208
+B3DB_classification_5020,"5-ethyl-5-[(2r)-pentan-2-yl]-2-thioxodihydropyrimidine-4,6(1h,5h)-dione","5-ethyl-5-[(2r)-pentan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione",CCC[C@@H](C)C1(CC)C(=O)NC(=S)NC1=O,3033017.0,,BBB+,"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)/t7-/m1/s1",,R9|R24|,training,,1,2208
+B3DB_classification_5025,(r)-ethosuximide,"(3r)-3-ethyl-3-methylpyrrolidine-2,5-dione",CC[C@]1(C)CC(=O)NC1=O,6603844.0,,BBB+,"InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m1/s1",,R9|R24|R27|,training,,1,2208
+B3DB_classification_5029,hexobarbital,"(5r)-5-(cyclohexen-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione",CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O,6931309.0,,BBB+,"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)/t12-/m1/s1",,R9|R24|R27|R30|,training,,1,2208
+B3DB_classification_5030,mesoridazine,10-[2-[(2s)-1-methylpiperidin-2-yl]ethyl]-2-[(r)-methylsulfinyl]phenothiazine,CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21,53298654.0,,BBB+,"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/t16-,26+/m0/s1",,R9|,training,,1,2208
+B3DB_classification_5034,atropine,"[(1s,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2r)-3-hydroxy-2-phenylpropanoate",CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,637577.0,,BBB+,"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-/m0/s1",,R9|R27|,training,,1,2208
+B3DB_classification_5036,metoprolol,(2r)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol,COCCc1ccc(OC[C@H](O)CNC(C)C)cc1,157717.0,,BBB+,"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/t14-/m1/s1",,R9|R24|R27|,training,,1,2208
+B3DB_classification_5040,(s)-bethanechol,[(2s)-2-carbamoyloxypropyl]-trimethylazanium,C[C@@H](C[N+](C)(C)C)OC(N)=O,6603779.0,,BBB-,"InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1",,R9|R27|R27|,training,,1,2208
+B3DB_classification_5044,mepenzolatebromide,,C[N+]1(C)CCC[C@H](OC(=O)[C+](O)(c2ccccc2)c2ccccc2)C1,,,BBB-,"InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+2/t19-/m0/s1",,R9|,training,,1,2208
+B3DB_classification_5045,clidiniumbromide,,C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)[C+]1CCCCC1)C2,,,BBB-,"InChI=1S/C22H31NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2,4-5,8-9,17,20,25H,3,6-7,10-16H2,1H3/q+2/t17?,20-,22?,23?/m0/s1",,R9|,training,,1,2208
+B3DB_classification_5055,levocetirizine,2-[2-[4-[(r)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,1549000.0,,BBB-,"InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1",,R9|R24|,training,,1,2208
+B3DB_classification_5058,oxazepam,"(3r)-7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1O,921299.0,,BBB+,"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-/m1/s1",,R9|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_5059,flupentixol,2-[4-[(3e)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol,OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,5281878.0,,BBB+,"InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5+",,R9|R14|R23|R24|R27|,training,,1,2208
+B3DB_classification_5060,(r)-hydroxyzine,2-[2-[4-[(r)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol,OCCOCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,1548974.0,,BBB+,"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-/m1/s1",,R9|R24|R27|,training,,1,2208
+B3DB_classification_5062,mefloquine,"(s)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2r)-piperidin-2-yl]methanol",O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1,40692.0,,BBB+,"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/t12-,15+/m1/s1",,R9|R24|,training,,1,2208
+B3DB_classification_5071,cinnarizine,1-benzhydryl-4-[(e)-3-phenylprop-2-enyl]piperazine,C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1,1547484.0,,BBB+,"InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+",,R14|R23|,training,,1,2208
+B3DB_classification_5090,acetohydroxamic acid,n-hydroxyacetamide,CC(=O)NO,1990.0,,BBB-,"InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)",,R14|R23|,training,,1,2208
+B3DB_classification_5091,thiacetazone,n-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]acetamide,CC(=O)Nc1ccc(C=NNC(N)=S)cc1,2733749.0,,BBB-,"InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)",,R14|,training,,1,2208
+B3DB_classification_5095,menadiol sodium diphosphate,(4-acetyloxy-3-methylnaphthalen-1-yl) acetate,CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,11310.0,,BBB-,"InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3",,R14|,training,,1,2208
+B3DB_classification_5098,diacerein,"4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid",CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,26248.0,,BBB-,"InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)",,R14|,training,,1,2208
+B3DB_classification_5099,nitazoxanide,"[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate",CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,41684.0,,BBB-,"InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)",,R14|R15|R23|,training,,1,2208
+B3DB_classification_5101,befunolol,1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone,CC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1,2309.0,,BBB-,"InChI=1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3",,R14|,training,,1,2208
+B3DB_classification_5102,acetophenazine,1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-3-yl]ethanone,CC(=O)c1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(CCO)CC1,441185.0,,BBB+,"InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3-2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3",,R14|,training,,1,2208
+B3DB_classification_5103,tiaprofenic,2-(5-benzoylthiophen-2-yl)propanoic acid,CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1,5468.0,,BBB-,"InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)",,R14|,training,,1,2208
+B3DB_classification_5104,benoxaprofen,"2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid",CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,39941.0,,BBB-,"InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)",,R14|,training,,1,2208
+B3DB_classification_5107,talinolol,1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea,CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1,68770.0,,BBB-,"InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)",,R14|R34|,training,,1,2208
+B3DB_classification_5108,timolol,"1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol",CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1,5478.0,,BBB-,"InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3",,R14|R23|,training,,1,2208
+B3DB_classification_5109,broxaterol,"1-(3-bromo-1,2-oxazol-5-yl)-2-(tert-butylamino)ethanol",CC(C)(C)NCC(O)c1cc(Br)no1,71149.0,,BBB-,"InChI=1S/C9H15BrN2O2/c1-9(2,3)11-5-6(13)7-4-8(10)12-14-7/h4,6,11,13H,5H2,1-3H3",,R14|,training,,1,2208
+B3DB_classification_5110,clenbuterol,"1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol",CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,2783.0,,BBB-,"InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3",,R14|R23|,training,,1,2208
+B3DB_classification_5111,dl-pantothenic acid,"3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid",CC(C)(CO)C(O)C(=O)NCCC(=O)O,988.0,,BBB-,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)",,R14|,training,,1,2208
+B3DB_classification_5112,dl-panthenol,"2,4-dihydroxy-n-(3-hydroxypropyl)-3,3-dimethylbutanamide",CC(C)(CO)C(O)C(=O)NCCCO,4678.0,,BBB-,"InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)",,R14|,training,,1,2208
+B3DB_classification_5113,phentermine,2-methyl-1-phenylpropan-2-amine,CC(C)(N)Cc1ccccc1,4771.0,,BBB+,"InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3",,R14|R23|,training,,1,2208
+B3DB_classification_5114,ciprofibrate,"2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoic acid",CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,2763.0,,BBB-,"InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)",,R14|,training,,1,2208
+B3DB_classification_5115,bezafibrate,2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,39042.0,,BBB-,"InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)",,R14|R23|,training,,1,2208
+B3DB_classification_5116,penicillamine,2-amino-3-methyl-3-sulfanylbutanoic acid,CC(C)(S)C(N)C(=O)O,4727.0,,BBB-,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)",,R14|R23|,training,,1,2208
+B3DB_classification_5123,disopyramide,4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,3114.0,,BBB-,"InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)",,R14|R15|,training,,1,2208
+B3DB_classification_5124,metaproterenol,"5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol",CC(C)NCC(O)c1cc(O)cc(O)c1,4086.0,,BBB-,"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3",,R14|R15|R23|,training,,1,2208
+B3DB_classification_5127,fenofibrate,propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,3339.0,,BBB-,"InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3",,R14|R15|R23|,training,,1,2208
+B3DB_classification_5129,isopropamide iodide,"(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium",CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,3775.0,,BBB-,"InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1",,R14|R23|,training,,1,2208
+B3DB_classification_5134,clobutinol,"1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol",CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1,26937.0,,BBB-,"InChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3",,R14|,training,,1,2208
+B3DB_classification_5135,isoxsuprine,4-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,3783.0,,BBB-,"InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3",,R14|,training,,1,2208
+B3DB_classification_5136,protokylol hydrochloride,"4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol",CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1,4969.0,,BBB-,"InChI=1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3",,R14|,training,,1,2208
+B3DB_classification_5137,benfluorex,2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,2318.0,,BBB-,"InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3",,R14|,training,,1,2208
+B3DB_classification_5140,ritodrine hydrochloride,4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1,31729.0,,BBB-,"InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3",,R14|,training,,1,2208
+B3DB_classification_5163,cyclandelate,"(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate",CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1,2893.0,,BBB-,"InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3",,R14|R23|,training,,1,2208
+B3DB_classification_5171,dipipanone,"4,4-diphenyl-6-piperidin-1-ylheptan-3-one",CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1,13331.0,,BBB+,"InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3",,R14|R23|,training,,1,2208
+B3DB_classification_5172,fosinopril,4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid,CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)O)C(C)C,3420.0,,BBB-,"InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)",,R14|R23|,training,,1,2208
+B3DB_classification_5178,phenprocoumon,4-hydroxy-3-(1-phenylpropyl)chromen-2-one,CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O,54680692.0,,BBB-,"InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3",,R14|,training,,1,2208
+B3DB_classification_5181,meptazinol,3-(3-ethyl-1-methylazepan-3-yl)phenol,CCC1(c2cccc(O)c2)CCCCN(C)C1,41049.0,,BBB+,"InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3",,R14|R23|,training,,1,2208
+B3DB_classification_5187,anisotropine,"(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-propylpentanoate",CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C,4157.0,,BBB-,"InChI=1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1",,R14|,training,,1,2208
+B3DB_classification_5188,perindoprilat,"1-[2-(1-carboxybutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid",CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)O,4687013.0,,BBB-,"InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)",,R14|,training,,1,2208
+B3DB_classification_5189,82978-68-5,"1-[2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid",CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC,4169159.0,,BBB-,"InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)",,R14|R23|,training,,1,2208
+B3DB_classification_5194,chloramphenicol palmitate,"[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate",CCCCCCCCCCCCCCCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1,10736.0,,BBB-,"InChI=1S/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)",,R14|,training,,1,2208
+B3DB_classification_5196,otilonium,diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium,CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1,72093.0,,BBB-,"InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1",,R14|,training,,1,2208
+B3DB_classification_5200,benzonatate,2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-(butylamino)benzoate,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,7699.0,,BBB-,"InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3",,R14|R15|R23|,training,,1,2208
+B3DB_classification_5204,"1-propyl-2',6'-pipecoloxylidide","n-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide",CCCN1CCCCC1C(=O)Nc1c(C)cccc1C,71273.0,,BBB+,"InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)",,R14|R23|R37|,training,,1,2208
+B3DB_classification_5208,enprofylline,"3-propyl-7h-purine-2,6-dione",CCCn1c(=O)[nH]c(=O)c2[nH]cnc21,1676.0,,BBB-,"InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)",,R14|R23|,training,,1,2208
+B3DB_classification_5212,procainamide,4-amino-n-[2-(diethylamino)ethyl]benzamide,CCN(CC)CCNC(=O)c1ccc(N)cc1,4913.0,,BBB-,"InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)",,R14|R15|,training,,1,2208
+B3DB_classification_5213,n-acetylprocainamide,4-acetamido-n-[2-(diethylamino)ethyl]benzamide,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,4342.0,,BBB-,"InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)",,R14|,training,,1,2208
+B3DB_classification_5214,sematilide,n-[2-(diethylamino)ethyl]-4-(methanesulfonamido)benzamide,CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1,58505.0,,BBB-,"InChI=1S/C14H23N3O3S/c1-4-17(5-2)11-10-15-14(18)12-6-8-13(9-7-12)16-21(3,19)20/h6-9,16H,4-5,10-11H2,1-3H3,(H,15,18)",,R14|,training,,1,2208
+B3DB_classification_5215,carbetapentane,2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,2562.0,,BBB-,"InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3",,R14|,training,,1,2208
+B3DB_classification_5218,mebeverine,"4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate",CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1,4031.0,,BBB-,"InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3",,R14|,training,,1,2208
+B3DB_classification_5219,fenfluramine,n-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine,CCNC(C)Cc1cccc(C(F)(F)F)c1,3337.0,,BBB+,"InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3",,R14|R23|,training,,1,2208
+B3DB_classification_5220,ramipril,"1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2h-cyclopenta[b]pyrrole-2-carboxylic acid",CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21,5038.0,,BBB-,"InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)",,R14|R23|,training,,1,2208
+B3DB_classification_5221,indolapril,"1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid",CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21,5525.0,,BBB-,"InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)",,R14|R23|,training,,1,2208
+B3DB_classification_5222,spirapril,"7-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid",CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CC2(CC1C(=O)O)SCCS2,9890723.0,,BBB-,"InChI=1S/C22H30N2O5S2/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27)",,R14|R23|,training,,1,2208
+B3DB_classification_5223,"[3s-[2[r*(r*)],3r*]]-2-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid, monohydrochloride;[3s-[2[r*(r*)],3r*]]-2-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid, monohydrochloride","2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-3-carboxylic acid",CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O,4474936.0,,BBB-,"InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)",,R14|R23|,training,,1,2208
+B3DB_classification_5224,82768-84-1,"2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1h-isoquinoline-3-carboxylic acid",CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,5005.0,,BBB-,"InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)",,R14|R23|,training,,1,2208
+B3DB_classification_5225,104013-57-2,"7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid",CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O,2751.0,,BBB-,"InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)",,R14|R23|,training,,1,2208
+B3DB_classification_5226,benazepril,"2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3h-1-benzazepin-1-yl]acetic acid",CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O,2311.0,,BBB-,"InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)",,R14|R23|,training,,1,2208
+B3DB_classification_5227,phenoperidine,ethyl 1-(3-hydroxy-3-phenylpropyl)-4-phenylpiperidine-4-carboxylate,CCOC(=O)C1(c2ccccc2)CCN(CCC(O)c2ccccc2)CC1,11226.0,,BBB+,"InChI=1S/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3",,R14|R23|,training,,1,2208
+B3DB_classification_5239,racemic tamsulosin,5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide,CCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(N)(=O)=O)c1,121829.0,,BBB-,"InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)",,R14|,training,,1,2208
+B3DB_classification_5242,oxyphenonium,2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,5749.0,,BBB-,"InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1",,R14|,training,,1,2208
+B3DB_classification_5243,tridihexethyl chloride,(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1,20299.0,,BBB-,"InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1",,R14|,training,,1,2208
+B3DB_classification_5249,sulfacytine,4-amino-n-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide,CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O,5322.0,,BBB-,"InChI=1S/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)",,R14|R23|,training,,1,2208
+B3DB_classification_5251,dothiepin,"(3e)-3-(6h-benzo[c][1]benzothiepin-11-ylidene)-n,n-dimethylpropan-1-amine",CN(C)CC/C=C1\c2ccccc2CSc2ccccc21,5284550.0,,BBB+,"InChI=1S/C19H21NS/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+",,R14|R24|R27|,training,,1,2208
+B3DB_classification_5252,brompheniramine,"3-(4-bromophenyl)-n,n-dimethyl-3-pyridin-2-ylpropan-1-amine",CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,6834.0,,BBB+,"InChI=1S/C16H19BrN2/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",,R14|R23|,training,,1,2208
+B3DB_classification_5253,cyclobenzaprine hydrochloride,"n,n-dimethyl-3-(9-tricyclo[9.4.0.03,8]pentadeca-1,3,5,7,10,12,14-heptaenylidene)propan-1-amine",CN(C)CCC=C1C=c2ccccc2=Cc2ccccc21,51548331.0,,BBB-,"InChI=1S/C20H21N/c1-21(2)13-7-11-19-15-17-9-4-3-8-16(17)14-18-10-5-6-12-20(18)19/h3-6,8-12,14-15H,7,13H2,1-2H3",,R14|,training,,1,2208
+B3DB_classification_5254,tripelennamine,"n'-benzyl-n,n-dimethyl-n'-pyridin-2-ylethane-1,2-diamine",CN(C)CCN(Cc1ccccc1)c1ccccn1,5587.0,,BBB+,"InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",,R14|R23|,training,,1,2208
+B3DB_classification_5255,zotepine,"2-(3-chlorobenzo[b][1]benzothiepin-6-yl)oxy-n,n-dimethylethanamine",CN(C)CCOC1=Cc2cc(Cl)ccc2Sc2ccccc21,73896916.0,,BBB+,"InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-12-13-11-14(19)7-8-17(13)22-18-6-4-3-5-15(16)18/h3-8,11-12H,9-10H2,1-2H3",,R14|,training,,1,2208
+B3DB_classification_5256,almotriptan,"n,n-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1h-indol-3-yl]ethanamine",CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,123606.0,,BBB+,"InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3",,R14|R26|R27|,training,,1,2208
+B3DB_classification_5257,rizatriptan,"n,n-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1h-indol-3-yl]ethanamine",CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,5078.0,,BBB+,"InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3",,R14|R15|R27|R34|,training,,1,2208
+B3DB_classification_5262,tetrazepam,"7-chloro-5-(cyclohexen-1-yl)-1-methyl-4,5-dihydro-3h-1,4-benzodiazepin-2-one",CN1C(=O)CNC(C2=CCCCC2)c2cc(Cl)ccc21,15818028.0,,BBB+,"InChI=1S/C16H19ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9,16,18H,2-4,6,10H2,1H3",,R14|,training,,1,2208
+B3DB_classification_5263,piroxicam,"[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl] 2,2-dimethylpropanoate",CN1C(C(=O)Nc2ccccn2)=C(OC(=O)C(C)(C)C)c2ccccc2S1(=O)=O,135836.0,,BBB-,"InChI=1S/C20H21N3O5S/c1-20(2,3)19(25)28-17-13-9-5-6-10-14(13)29(26,27)23(4)16(17)18(24)22-15-11-7-8-12-21-15/h5-12H,1-4H3,(H,21,22,24)",,R14|,training,,1,2208
+B3DB_classification_5264,chembl8197,(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1h-indole-3-carboxylate,CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2,5595.0,,BBB+,"InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3",,R14|R23|R37|,training,,1,2208
+B3DB_classification_5266,cyproheptadine,"1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine",CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,2913.0,,BBB+,"InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3",,R14|R15|R23|R27|R50|,training,,1,2208
+B3DB_classification_5267,azatadine,"2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene",CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,19861.0,,BBB+,"InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3",,R14|R23|R27|,training,,1,2208
+B3DB_classification_5268,methdilazine,10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1,14677.0,,BBB+,"InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3",,R14|R23|,training,,1,2208
+B3DB_classification_5269,diphenylpyraline,4-benzhydryloxy-1-methylpiperidine,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,3103.0,,BBB+,"InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3",,R14|R23|,training,,1,2208
+B3DB_classification_5270,phenindamine,"2-methyl-9-phenyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine",CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,11291.0,,BBB+,"InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3",,R14|R23|,training,,1,2208
+B3DB_classification_5271,metixene,1-methyl-3-(9h-thioxanthen-9-ylmethyl)piperidine,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1,4167.0,,BBB+,"InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3",,R14|R23|,training,,1,2208
+B3DB_classification_5272,clemastinum,2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine,CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,2781.0,,BBB+,"InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3",,R14|,training,,1,2208
+B3DB_classification_5274,oxyphencyclimine,"(1-methyl-5,6-dihydro-4h-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate",CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1,4642.0,,BBB-,"InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3",,R14|,training,,1,2208
+B3DB_classification_5275,cyclizine,1-benzhydryl-4-methylpiperazine,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,6726.0,,BBB+,"InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3",,R14|R23|,training,,1,2208
+B3DB_classification_5276,bethanidine sulfate,"1-benzyl-2,3-dimethylguanidine",CN=C(NC)NCc1ccccc1,2368.0,,BBB-,"InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)",,R14|R23|,training,,1,2208
+B3DB_classification_5279,ephedrine,2-(methylamino)-1-phenylpropan-1-ol,CNC(C)C(O)c1ccccc1,5032.0,,BBB+,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3",,R14|R23|,training,,1,2208
+B3DB_classification_5282,aspartame,3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid,COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O,2242.0,,BBB-,"InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)",,R14|,training,,1,2208
+B3DB_classification_5305,satigrel,"4-cyano-5,5-bis(4-methoxyphenyl)pent-4-enoic acid",COc1ccc(C(=C(C#N)CCC(=O)O)c2ccc(OC)cc2)cc1,65913.0,,BBB-,"InChI=1S/C20H19NO4/c1-24-17-8-3-14(4-9-17)20(16(13-21)7-12-19(22)23)15-5-10-18(25-2)11-6-15/h3-6,8-11H,7,12H2,1-2H3,(H,22,23)",,R14|,training,,1,2208
+B3DB_classification_5307,chlorotrianisene,"1-[1-chloro-2,2-bis(4-methoxyphenyl)ethenyl]-4-methoxybenzene",COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,11289.0,,BBB-,"InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3",,R14|R23|,training,,1,2208
+B3DB_classification_5309,formoterol,n-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,3410.0,,BBB-,"InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)",,R14|R23|,training,,1,2208
+B3DB_classification_5310,bevantolol,"1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol",COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC,2372.0,,BBB-,"InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3",,R14|,training,,1,2208
+B3DB_classification_5316,carvedilol,1-(9h-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,2585.0,,BBB-,"InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3",,R14|,training,,1,2208
+B3DB_classification_5318,sulfameter,4-amino-n-(5-methoxypyrimidin-2-yl)benzenesulfonamide,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,5326.0,,BBB-,"InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)",,R14|R23|,training,,1,2208
+B3DB_classification_5322,levocarnitine,(3-carboxy-2-hydroxypropyl)-trimethylazanium,C[N+](C)(C)CC(O)CC(=O)O,85.0,,BBB-,"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1",,R14|,training,,1,2208
+B3DB_classification_5323,homatropine methylbromide,"(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;bromide",C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2,3622.0,,BBB-,"InChI=1S/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1",,R14|,training,,1,2208
+B3DB_classification_5325,hexocyclium,"1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol",C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1,24199.0,,BBB-,"InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1",,R14|,training,,1,2208
+B3DB_classification_5327,flavoxate,2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,3354.0,,BBB-,"InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3",,R14|R15|R23|,training,,1,2208
+B3DB_classification_5328,propyphenazone,"1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one",Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,3778.0,,BBB-,"InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3",,R14|,training,,1,2208
+B3DB_classification_5329,clonixin,2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,28718.0,,BBB-,"InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)",,R14|,training,,1,2208
+B3DB_classification_5330,dipyrone,"[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid",Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C,3111.0,,BBB-,"InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)",,R14|,training,,1,2208
+B3DB_classification_5332,glisolamide,"n-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide",Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1,65713.0,,BBB-,"InChI=1S/C20H26N4O5S/c1-14-13-18(23-29-14)19(25)21-12-11-15-7-9-17(10-8-15)30(27,28)24-20(26)22-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3,(H,21,25)(H2,22,24,26)",,R14|,training,,1,2208
+B3DB_classification_5333,glisoxepide,"n-[2-[4-(azepan-1-ylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide",Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1,32778.0,,BBB-,"InChI=1S/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27)",,R14|R23|,training,,1,2208
+B3DB_classification_5341,lidoflazine,"2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-n-(2,6-dimethylphenyl)acetamide",Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,3926.0,,BBB-,"InChI=1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)",,R14|,training,,1,2208
+B3DB_classification_5342,meclizine,1-[(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,4034.0,,BBB+,"InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3",,R14|R23|,training,,1,2208
+B3DB_classification_5348,dyphylline,"7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione",Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,3182.0,,BBB-,"InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3",,R14|,training,,1,2208
+B3DB_classification_5349,doxofylline,"7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione",Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,50942.0,,BBB-,"InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3",,R14|,training,,1,2208
+B3DB_classification_5353,flunarizine,1-[bis(4-fluorophenyl)methyl]-4-[(e)-3-phenylprop-2-enyl]piperazine,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,941361.0,,BBB+,"InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+",,R14|R23|,training,,1,2208
+B3DB_classification_5356,droxidopa,"2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid",NC(C(=O)O)C(O)c1ccc(O)c(O)c1,3171.0,,BBB+,"InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)",,R14|R23|,training,,1,2208
+B3DB_classification_5357,glutamic acid,2-aminopentanedioic acid,NC(CCC(=O)O)C(=O)O,611.0,,BBB-,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)",,R14|,training,,1,2208
+B3DB_classification_5358,loviscol,2-amino-3-(carboxymethylsulfanyl)propanoic acid,NC(CSCC(=O)O)C(=O)O,1080.0,,BBB-,"InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)",,R14|,training,,1,2208
+B3DB_classification_5359,dl-thyroxine,"2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid",NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,853.0,,BBB-,"InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)",,R14|,training,,1,2208
+B3DB_classification_5360,liothyronine,"2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid",NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,861.0,,BBB-,"InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)",,R14|,training,,1,2208
+B3DB_classification_5366,lisinopril,1-[6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid,NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O,3937.0,,BBB-,"InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)",,R14|,training,,1,2208
+B3DB_classification_5367,aminocaproic acid,6-aminohexanoic acid,NCCCCCC(=O)O,564.0,,BBB-,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",,R14|,training,,1,2208
+B3DB_classification_5378,phenyl 4-aminosalicylate,phenyl 4-amino-2-hydroxybenzoate,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,8609.0,,BBB-,"InChI=1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2",,R14|,training,,1,2208
+B3DB_classification_5379,sulfapyridine,4-amino-n-pyridin-2-ylbenzenesulfonamide,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,5336.0,,BBB-,"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)",,R14|,training,,1,2208
+B3DB_classification_5380,sulfaphenazole,4-amino-n-(2-phenylpyrazol-3-yl)benzenesulfonamide,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,5335.0,,BBB-,"InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2",,R14|R23|,training,,1,2208
+B3DB_classification_5388,benznidazole,n-benzyl-2-(2-nitroimidazol-1-yl)acetamide,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,31593.0,,BBB-,"InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)",,R14|,training,,1,2208
+B3DB_classification_5392,succimer,"2,3-bis(sulfanyl)butanedioic acid",O=C(O)C(S)C(S)C(=O)O,9354.0,,BBB-,"InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)",,R14|,training,,1,2208
+B3DB_classification_5393,chlorazepate,"7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid",O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,2809.0,,BBB+,"InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)",,R14|R15|R23|R26|R50|,training,,1,2208
+B3DB_classification_5394,fenbufen,4-oxo-4-(4-phenylphenyl)butanoic acid,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,3335.0,,BBB-,"InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)",,R14|,training,,1,2208
+B3DB_classification_5395,4-(4-((4-chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoic acid,4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid,O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1,2350.0,,BBB-,"InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)",,R14|,training,,1,2208
+B3DB_classification_5396,4-phenylbutyric acid,4-phenylbutanoic acid,O=C(O)CCCc1ccccc1,4775.0,,BBB-,"InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)",,R14|,training,,1,2208
+B3DB_classification_5397,balsalazide,5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid,O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,54585.0,,BBB-,"InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)",,R14|R15|R23|,training,,1,2208
+B3DB_classification_5399,aceclofenac,"2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid",O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,71771.0,,BBB-,"InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)",,R14|,training,,1,2208
+B3DB_classification_5400,ticrynafen,"2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid",O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,38409.0,,BBB-,"InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)",,R14|,training,,1,2208
+B3DB_classification_5401,felbinac,2-(4-phenylphenyl)acetic acid,O=C(O)Cc1ccc(-c2ccccc2)cc1,3332.0,,BBB-,"InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)",,R14|,training,,1,2208
+B3DB_classification_5404,flufenamic,2-[3-(trifluoromethyl)anilino]benzoic acid,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,3371.0,,BBB-,"InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)",,R14|,training,,1,2208
+B3DB_classification_5405,niflumic acid,2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,4488.0,,BBB-,"InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)",,R14|R23|,training,,1,2208
+B3DB_classification_5406,dolasetron,"(10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 1h-indole-3-carboxylate",O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12,3148.0,,BBB+,"InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2",,R14|R23|,training,,1,2208
+B3DB_classification_5407,floctafenine,"2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate",O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12,3360.0,,BBB-,"InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)",,R14|,training,,1,2208
+B3DB_classification_5408,morniflumate,2-morpholin-4-ylethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate,O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1,72106.0,,BBB-,"InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)",,R14|,training,,1,2208
+B3DB_classification_5415,135729-75-8,"2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3h-benzo[de]isoquinolin-1-one",O=C1c2cccc3c2C(CCC3)CN1C1CN2CCC1CC2,9882672.0,,BBB+,"InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2",,R14|R23|,training,,1,2208
+B3DB_classification_5416,xylose,"2,3,4,5-tetrahydroxypentanal",O=CC(O)C(O)C(O)CO,854.0,,BBB-,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2",,R14|,training,,1,2208
+B3DB_classification_5417,schembl5951410,5-[3-(2-formyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid,O=Cc1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,58133462.0,,BBB-,"InChI=1S/C23H16O10/c24-9-13-7-14(26)21-16(3-1-5-18(21)32-13)30-10-12(25)11-31-17-4-2-6-19-22(17)15(27)8-20(33-19)23(28)29/h1-9,12,25H,10-11H2,(H,28,29)",,R14|,training,,1,2208
+B3DB_classification_5418,tiludronate disodium,[(4-chlorophenyl)sulfanyl-phosphonomethyl]phosphonic acid,O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O,60937.0,,BBB-,"InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)",,R14|,training,,1,2208
+B3DB_classification_5422,sulfoxone,[4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid,O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1,5351.0,,BBB-,"InChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)",,R14|R23|,training,,1,2208
+B3DB_classification_5431,"1,6-dibromo-1,6-dideoxyhexitol","1,6-dibromohexane-2,3,4,5-tetrol",OC(CBr)C(O)C(O)C(O)CBr,4208.0,,BBB-,"InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2",,R14|,training,,1,2208
+B3DB_classification_5435,chlorphenesin,"3-(4-chlorophenoxy)propane-1,2-diol",OCC(O)COc1ccc(Cl)cc1,7697.0,,BBB+,"InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2",,R14|R23|,training,,1,2208
+B3DB_classification_5437,clopenthixol,2-[4-[(3e)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol,OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1,5372683.0,,BBB+,"InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5+",,R14|R24|R27|,training,,1,2208
+B3DB_classification_5440,hexoprenaline,,Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O,3609.0,,BBB-,"InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2",,R14|,training,,1,2208
+B3DB_classification_5447,sulfacetamide,n-(4-aminophenyl)sulfonylacetamide,CC(=O)NS(=O)(=O)c1ccc(N)cc1,5320.0,,BBB-,"InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)",,R15|R23|,training,,1,2208
+B3DB_classification_5455,levobunolol,"5-[(2s)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2h-naphthalen-1-one",CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,39468.0,,BBB+,"InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1",,R15|R27|,training,,1,2208
+B3DB_classification_5456,timolol,"(2s)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol",CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,33624.0,,BBB+,"InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1",,R15|R27|,training,,1,2208
+B3DB_classification_5457,dexpanthenol,"(2r)-2,4-dihydroxy-n-(3-hydroxypropyl)-3,3-dimethylbutanamide",CC(C)(CO)[C@@H](O)C(=O)NCCCO,131204.0,,BBB-,"InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1",,R15|,training,,1,2208
+B3DB_classification_5467,isoetharine,"4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol",CCC(NC(C)C)C(O)c1ccc(O)c(O)c1,3762.0,,BBB-,"InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3",,R15|,training,,1,2208
+B3DB_classification_5469,ibutilide,n-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,60753.0,,BBB-,"InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3",,R15|,training,,1,2208
+B3DB_classification_5472,bupivacaine,"1-butyl-n-(2,6-dimethylphenyl)piperidine-2-carboxamide",CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,2474.0,,BBB-,"InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)",,R15|,training,,1,2208
+B3DB_classification_5473,dibucaine,2-butoxy-n-[2-(diethylamino)ethyl]quinoline-4-carboxamide,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,3025.0,,BBB-,"InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)",,R15|R23|,training,,1,2208
+B3DB_classification_5477,perindopril,"(2s,3as,7as)-1-[(2s)-2-[[(2s)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid",CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,107807.0,,BBB-,"InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1",,R15|R50|,training,,1,2208
+B3DB_classification_5483,moexipril,"(3s)-2-[(2s)-2-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-3-carboxylic acid",CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O,91270.0,,BBB-,"InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1",,R15|,training,,1,2208
+B3DB_classification_5484,quinapril,"(3s)-2-[(2s)-2-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1h-isoquinoline-3-carboxylic acid",CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,54892.0,,BBB-,"InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1",,R15|,training,,1,2208
+B3DB_classification_5485,ramipril,"(2s,3as,6as)-1-[(2s)-2-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2h-cyclopenta[b]pyrrole-2-carboxylic acid",CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,5362129.0,,BBB-,"InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1",,R15|,training,,1,2208
+B3DB_classification_5486,trandolapril,"(2s,3ar,7as)-1-[(2s)-2-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid",CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21,5484727.0,,BBB-,"InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1",,R15|,training,,1,2208
+B3DB_classification_5487,benazepril,"2-[(3s)-3-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3h-1-benzazepin-1-yl]acetic acid",CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,5362124.0,,BBB-,"InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1",,R15|,training,,1,2208
+B3DB_classification_5490,tamsulosin,5-[(2r)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1,129211.0,,BBB-,"InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1",,R15|,training,,1,2208
+B3DB_classification_5497,olopatadine,2-[(11z)-11-[3-(dimethylamino)propylidene]-6h-benzo[c][1]benzoxepin-2-yl]acetic acid,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21,5281071.0,,BBB-,"InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-",,R15|,training,,1,2208
+B3DB_classification_5498,cyclopentolate,2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,2905.0,,BBB-,"InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3",,R15|,training,,1,2208
+B3DB_classification_5499,naftifine,(e)-n-methyl-n-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12,47641.0,,BBB-,"InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+",,R15|,training,,1,2208
+B3DB_classification_5501,clemastine,(2r)-2-[2-[(1r)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,26987.0,,BBB+,"InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1",,R15|R23|R26|R34|R50|,training,,1,2208
+B3DB_classification_5502,phenylephrine,3-[(1r)-1-hydroxy-2-(methylamino)ethyl]phenol,CNC[C@H](O)c1cccc(O)c1,6041.0,,BBB+,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1",,R15|,training,,1,2208
+B3DB_classification_5515,trimethobenzamide,"n-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxybenzamide",COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,5577.0,,BBB+,"InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)",,R15|R23|,training,,1,2208
+B3DB_classification_5517,formoterol,n-[2-hydroxy-5-[(1r)-1-hydroxy-2-[[(2r)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,3083544.0,,BBB+,"InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1",,R15|,training,,1,2208
+B3DB_classification_5522,captopril,(2s)-1-[(2s)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,44093.0,,BBB-,"InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1",,R15|R29|,training,,1,2208
+B3DB_classification_5524,metyrosine,(2s)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid,C[C@](N)(Cc1ccc(O)cc1)C(=O)O,441350.0,,BBB-,"InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1",,R15|,training,,1,2208
+B3DB_classification_5527,succinylcholine,trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,5314.0,,BBB-,"InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2",,R15|R23|,training,,1,2208
+B3DB_classification_5533,meperidide,1-(4-fluorophenyl)-4-[4-(3-methylphenyl)-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one,Cc1cccc(C2(C(=O)N3CCCC3)CCN(CCCC(=O)c3ccc(F)cc3)CC2)c1,3034126.0,,BBB+,"InChI=1S/C27H33FN2O2/c1-21-6-4-7-23(20-21)27(26(32)30-16-2-3-17-30)13-18-29(19-14-27)15-5-8-25(31)22-9-11-24(28)12-10-22/h4,6-7,9-12,20H,2-3,5,8,13-19H2,1H3",,R15|,training,,1,2208
+B3DB_classification_5545,lisinopril,(2s)-1-[(2s)-6-amino-2-[[(1s)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,5362119.0,,BBB-,"InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1",,R15|,training,,1,2208
+B3DB_classification_5546,levothyroxine,"(2s)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid",N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,5819.0,,BBB-,"InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1",,R15|,training,,1,2208
+B3DB_classification_5547,liothyronine,"(2s)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid",N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,5920.0,,BBB-,"InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1",,R15|,training,,1,2208
+B3DB_classification_5548,fludarabinephosphate,5-amino-3-bromo-2-nitrobenzoic acid,Nc1cc(Br)c([N+](=O)[O-])c(C(=O)O)c1,5300213.0,,BBB-,"InChI=1S/C7H5BrN2O4/c8-5-2-3(9)1-4(7(11)12)6(5)10(13)14/h1-2H,9H2,(H,11,12)",,R15|,training,,1,2208
+B3DB_classification_5552,dolasetron,"[(3s,7r)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1h-indole-3-carboxylate",O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12,3033818.0,,BBB+,"InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14?",,R15|R27|,training,,1,2208
+B3DB_classification_5558,salmeterol,2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol,OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,5152.0,,BBB-,"InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2",,R15|R23|,training,,1,2208
+B3DB_classification_5607,2-acetamido-2-deoxyglucose,"n-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide",CC(=O)NC(C=O)C(O)C(O)C(O)CO,343911.0,,BBB-,"InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)",,R23|,training,,1,2208
+B3DB_classification_5612,methacholine,2-acetyloxypropyl(trimethyl)azanium,CC(=O)OC(C)C[N+](C)(C)C,1993.0,,BBB-,"InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1",,R23|,training,,1,2208
+B3DB_classification_5620,roxatidine acetate,[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,5105.0,,BBB-,"InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)",,R23|,training,,1,2208
+B3DB_classification_5647,lisdexamfetamine,"2,6-diamino-n-(1-phenylpropan-2-yl)hexanamide",CC(Cc1ccccc1)NC(=O)C(N)CCCCN,21954928.0,,BBB+,"InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)",,R23|,training,,1,2208
+B3DB_classification_5670,nicotinoyl cyclandelate,"[2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethyl] pyridine-3-carboxylate",CC1CC(OC(=O)C(OC(=O)c2cccnc2)c2ccccc2)CC(C)(C)C1,172291.0,,BBB-,"InChI=1S/C23H27NO4/c1-16-12-19(14-23(2,3)13-16)27-22(26)20(17-8-5-4-6-9-17)28-21(25)18-10-7-11-24-15-18/h4-11,15-16,19-20H,12-14H2,1-3H3",,R23|,training,,1,2208
+B3DB_classification_5683,procaterol,8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1h-quinolin-2-one,CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12,4916.0,,BBB-,"InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)",,R23|,training,,1,2208
+B3DB_classification_5684,3-(1-(dimethylamino)-2-methylpentan-3-yl)phenol,3-[1-(dimethylamino)-2-methylpentan-3-yl]phenol,CCC(c1cccc(O)c1)C(C)CN(C)C,6433091.0,,BBB+,"InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3",,R23|,training,,1,2208
+B3DB_classification_5690,carisoprodol,[2-(carbamoyloxymethyl)-2-methylpentyl] n-propan-2-ylcarbamate,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,2576.0,,BBB+,"InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)",,R23|R37|,training,,1,2208
+B3DB_classification_5703,1-docosanol,docosan-1-ol,CCCCCCCCCCCCCCCCCCCCCCO,12620.0,,BBB-,"InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3",,R23|,training,,1,2208
+B3DB_classification_5704,1-hexadecanol,hexadecan-1-ol,CCCCCCCCCCCCCCCCO,2682.0,,BBB-,"InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3",,R23|,training,,1,2208
+B3DB_classification_5705,thonzonium,hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,5456.0,,BBB-,"InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1",,R23|,training,,1,2208
+B3DB_classification_5706,sodium tetradecyl sulfate,tetradecyl hydrogen sulfate,CCCCCCCCCCCCCCOS(=O)(=O)O,5248.0,,BBB-,"InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17)",,R23|,training,,1,2208
+B3DB_classification_5710,pentyl nitrite,pentyl nitrite,CCCCCON=O,10026.0,,BBB-,"InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3",,R23|,training,,1,2208
+B3DB_classification_5713,oxybuprocaine,2-(diethylamino)ethyl 4-amino-3-butoxybenzoate,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,4633.0,,BBB-,"InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3",,R23|,training,,1,2208
+B3DB_classification_5726,clomiphene,"2-[4-[(e)-2-chloro-1,2-diphenylethenyl]phenoxy]-n,n-diethylethanamine",CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,1548953.0,,BBB-,"InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+",,R23|,training,,1,2208
+B3DB_classification_5737,schembl20840151,"2-[2,3-dihydro-1h-inden-2-yl-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid",CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1,2976.0,,BBB-,"InChI=1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)",,R23|,training,,1,2208
+B3DB_classification_5738,schembl683273,3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O,3693.0,,BBB-,"InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)",,R23|,training,,1,2208
+B3DB_classification_5739,temocapril,"2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid",CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O,5393.0,,BBB-,"InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)",,R23|,training,,1,2208
+B3DB_classification_5744,schembl8923875,[4-[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]ethyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate,CCOC(=O)Oc1ccc(CCNC(=O)C(CCSC)NC(C)=O)cc1OC(=O)OCC,3142.0,,BBB-,"InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)",,R23|,training,,1,2208
+B3DB_classification_5745,suplatast,[3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium,CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1,71774.0,,BBB-,"InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1",,R23|,training,,1,2208
+B3DB_classification_5746,bilastine,2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid,CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,185460.0,,BBB-,"InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)",,R23|,training,,1,2208
+B3DB_classification_5752,"(r)-5-(2-(5,6-diethyl-2,3-dihydro-1h-inden-2-ylamino)-1-hydroxyethyl)-8-hydroxyquinolin-2(1h)-one","5-[2-[(5,6-diethyl-2,3-dihydro-1h-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1h-quinolin-2-one",CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2,6433117.0,,BBB-,"InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)",,R23|,training,,1,2208
+B3DB_classification_5754,bambuterol,"[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] n,n-dimethylcarbamate",CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,54766.0,,BBB-,"InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3",,R23|,training,,1,2208
+B3DB_classification_5756,desvenlafaxine,4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,125017.0,,BBB+,"InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3",,R23|R26|,training,,1,2208
+B3DB_classification_5757,toremifene,"2-[4-[(z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-n,n-dimethylethanamine",CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,3005573.0,,BBB-,"InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-",,R23|,training,,1,2208
+B3DB_classification_5763,mizolastine,2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1h-pyrimidin-6-one,CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,65906.0,,BBB-,"InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)",,R23|,training,,1,2208
+B3DB_classification_5766,eletriptan,5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1h-indole,CN1CCCC1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,156850.0,,BBB+,"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",,R23|R37|,training,,1,2208
+B3DB_classification_5768,lidamidine,"1-(2,6-dimethylphenyl)-3-(n'-methylcarbamimidoyl)urea",CN=C(N)NC(=O)Nc1c(C)cccc1C,47510.0,,BBB-,"InChI=1S/C11H16N4O/c1-7-5-4-6-8(2)9(7)14-11(16)15-10(12)13-3/h4-6H,1-3H3,(H4,12,13,14,15,16)",,R23|,training,,1,2208
+B3DB_classification_5800,troxipide,"3,4,5-trimethoxy-n-piperidin-3-ylbenzamide",COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC,5597.0,,BBB-,"InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18)",,R23|,training,,1,2208
+B3DB_classification_5804,sulfadimethoxine,"4-amino-n-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide",COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,5323.0,,BBB-,"InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)",,R23|,training,,1,2208
+B3DB_classification_5815,denopaminum [latin],"4-[(1s)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol",COc1ccc(CCNC[C@@H](O)c2ccc(O)cc2)cc1OC,71754.0,,BBB-,"InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3/t16-/m1/s1",,R23|,training,,1,2208
+B3DB_classification_5818,mequinol,4-methoxyphenol,COc1ccc(O)cc1,9015.0,,BBB-,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",,R23|,training,,1,2208
+B3DB_classification_5819,23981-80-8,2-(6-methoxynaphthalen-2-yl)propanoic acid,COc1ccc2cc(C(C)C(=O)O)ccc2c1,1302.0,,BBB+,"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)",,R23|,training,,1,2208
+B3DB_classification_5826,sulfalene,4-amino-n-(3-methoxypyrazin-2-yl)benzenesulfonamide,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,9047.0,,BBB-,"InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)",,R23|,training,,1,2208
+B3DB_classification_5827,sulfadoxine,"4-amino-n-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide",COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,17134.0,,BBB-,"InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)",,R23|,training,,1,2208
+B3DB_classification_5830,pentagastrin,4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-[[2-[[3-(1h-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid,CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,4734.0,,BBB-,"InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)",,R23|,training,,1,2208
+B3DB_classification_5832,enalaprilat,(2s)-1-[(2s)-2-[[(1s)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,5462501.0,,BBB-,"InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1",,R23|,training,,1,2208
+B3DB_classification_5836,carbamylcholine,2-carbamoyloxyethyl(trimethyl)azanium,C[N+](C)(C)CCOC(N)=O,2551.0,,BBB-,"InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1",,R23|,training,,1,2208
+B3DB_classification_5839,bazedoxifene,1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,154257.0,,BBB-,"InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3",,R23|,training,,1,2208
+B3DB_classification_5849,pirfenidone,5-methyl-1-phenylpyridin-2-one,Cc1ccc(=O)n(-c2ccccc2)c1,40632.0,,BBB-,"InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3",,R23|,training,,1,2208
+B3DB_classification_5850,ponatinib,"3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-n-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide",Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,24826799.0,,BBB-,"InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)",,R23|,training,,1,2208
+B3DB_classification_5854,dapiprazole,"3-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine",Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1,3033538.0,,BBB-,"InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3",,R23|,training,,1,2208
+B3DB_classification_5856,sulfamerazine,4-amino-n-(4-methylpyrimidin-2-yl)benzenesulfonamide,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,5325.0,,BBB-,"InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)",,R23|,training,,1,2208
+B3DB_classification_5857,nilotinib,4-methyl-n-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,644241.0,,BBB-,"InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)",,R23|,training,,1,2208
+B3DB_classification_5863,sulfamoxole,"4-amino-n-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide",Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C,12894.0,,BBB-,"InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)",,R23|,training,,1,2208
+B3DB_classification_5868,imidafenacin,"4-(2-methylimidazol-1-yl)-2,2-diphenylbutanamide",Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,6433090.0,,BBB-,"InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)",,R23|,training,,1,2208
+B3DB_classification_5884,difenoxin,"1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid",N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1,34328.0,,BBB-,"InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)",,R23|,training,,1,2208
+B3DB_classification_5895,gamma-glutamylcysteinylglycine,2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid,NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O,745.0,,BBB-,"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)",,R23|,training,,1,2208
+B3DB_classification_5896,l-cystine,2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid,NC(CSSCC(N)C(=O)O)C(=O)O,595.0,,BBB-,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)",,R23|,training,,1,2208
+B3DB_classification_5897,mimosine,2-amino-3-(3-hydroxy-4-oxopyridin-1-yl)propanoic acid,NC(Cn1ccc(=O)c(O)c1)C(=O)O,3862.0,,BBB-,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)",,R23|,training,,1,2208
+B3DB_classification_5905,mafenide,4-(aminomethyl)benzenesulfonamide,NCc1ccc(S(N)(=O)=O)cc1,3998.0,,BBB-,"InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",,R23|,training,,1,2208
+B3DB_classification_5906,4-aminohippuric acid,2-[(4-aminobenzoyl)amino]acetic acid,Nc1ccc(C(=O)NCC(=O)O)cc1,2148.0,,BBB-,"InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)",,R23|,training,,1,2208
+B3DB_classification_5907,sulfathiazole,"4-amino-n-(1,3-thiazol-2-yl)benzenesulfonamide",Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,5340.0,,BBB-,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",,R23|,training,,1,2208
+B3DB_classification_5908,sulfanilamide,4-aminobenzenesulfonamide,Nc1ccc(S(N)(=O)=O)cc1,5333.0,,BBB-,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",,R23|,training,,1,2208
+B3DB_classification_5923,glycerol phenylbutyrate,"2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate",O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1,10482134.0,,BBB-,"InChI=1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2",,R23|,training,,1,2208
+B3DB_classification_5932,gamma hydroxybutyric acid,4-hydroxybutanoic acid,O=C(O)CCCO,10413.0,,BBB+,"InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)",,R23|,training,,1,2208
+B3DB_classification_5936,tafamidis,"2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid",O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1,11001318.0,,BBB-,"InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)",,R23|,training,,1,2208
+B3DB_classification_5937,trospium,"spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-hydroxy-2,2-diphenylacetate",O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,5596.0,,BBB+,"InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1",,R23|,training,,1,2208
+B3DB_classification_5938,180272-14-4,"1-azabicyclo[2.2.2]octan-3-yl 1-phenyl-3,4-dihydro-1h-isoquinoline-2-carboxylate",O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1,9885319.0,,BBB+,"InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2",,R23|,training,,1,2208
+B3DB_classification_5939,schembl72140,"[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate",O=C(OC1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1,11467167.0,,BBB-,"InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1",,R23|,training,,1,2208
+B3DB_classification_5940,antrafenine,2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate,O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12,68723.0,,BBB-,"InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)",,R23|,training,,1,2208
+B3DB_classification_5941,benzyl benzoate,benzyl benzoate,O=C(OCc1ccccc1)c1ccccc1,2345.0,,BBB-,"InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2",,R23|,training,,1,2208
+B3DB_classification_5942,benzoyl peroxide,benzoyl benzenecarboperoxoate,O=C(OOC(=O)c1ccccc1)c1ccccc1,7187.0,,BBB-,InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H,,R23|,training,,1,2208
+B3DB_classification_5944,edaravone,2-phenyl-4h-pyrazol-3-one,O=C1CC=NN1c1ccccc1,4351114.0,,BBB+,"InChI=1S/C9H8N2O/c12-9-6-7-10-11(9)8-4-2-1-3-5-8/h1-5,7H,6H2",,R23|,training,,1,2208
+B3DB_classification_5951,risedronate,(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid,O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O,5245.0,,BBB-,"InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)",,R23|R27|,training,,1,2208
+B3DB_classification_5966,phenol,phenol,Oc1ccccc1,996.0,,BBB-,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",,R23|,training,,1,2208
+B3DB_classification_5968,plerixafor,"1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane",c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,65015.0,,BBB-,"InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2",,R23|,training,,1,2208
+B3DB_classification_5971,unii-5d18ipq12r,[(1r)-1-phenylprop-2-ynyl] carbamate,C#C[C@@H](OC(N)=O)c1ccccc1,76971838.0,,BBB+,"InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12)/t9-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_5990,unii-3w58itx06q component kgkjzekqjqqotd-ssdottswsa-n,"5-ethenyl-5-[(2r)-pentan-2-yl]-1,3-diazinane-2,4,6-trione",C=CC1([C@H](C)CCC)C(=O)NC(=O)NC1=O,76965933.0,,BBB+,"InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)/t7-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_5993,zinc5651105,"5-[(2r)-butan-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",C=CCC1([C@H](C)CC)C(=O)NC(=O)NC1=O,76959567.0,,BBB+,"InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)/t7-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_5994,(+)-thiamylal,"5-[(2r)-pentan-2-yl]-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione",C=CCC1([C@H](C)CCC)C(=O)NC(=S)NC1=O,3033021.0,,BBB+,"InChI=1S/C12H18N2O2S/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",,R24|,training,,1,2208
+B3DB_classification_5997,unii-dfc57v76oc,"2,3-dimethoxy-n-[[(2r)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide",C=CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC,969473.0,,BBB+,"InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)/t12-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6004,(r)-alfetamine,(2r)-1-phenylpent-4-en-2-amine,C=CC[C@@H](N)Cc1ccccc1,76958826.0,,BBB+,"InChI=1S/C11H15N/c1-2-6-11(12)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9,12H2/t11-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6006,zinc3876069,"(5s)-5-[(2r)-hex-3-yn-2-yl]-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",C=CC[C@]1([C@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O,51397656.0,,BBB+,"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)/t10-,14+/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6007,,,C=CC[C@]1([C@H](C)C#CCC)C(=O)N[C@H](O)N(C)[C@H]1O,,,BBB+,"InChI=1S/C14H22N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10,12-13,18-19H,2,5,9H2,1,3-4H3,(H,15,17)/t10-,12+,13+,14+/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6072,zinc1109,"n-[(1r,2s)-1-(4-acetylphenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide",CC(=O)c1ccc([C@@H](O)[C@H](CO)NC(=O)C(Cl)Cl)cc1,3032350.0,,BBB+,"InChI=1S/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20)/t10-,11+/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6080,"(2s,3s)-5-[(r)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-2,3-naphthalenediol","(2s,3s)-5-[(2r)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol",CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@H](O)[C@@H](O)C2,92170354.0,,BBB-,"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/t12-,14+,15+/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6081,flerobuterol,(1r)-2-(tert-butylamino)-1-(2-fluorophenyl)ethanol,CC(C)(C)NC[C@H](O)c1ccccc1F,38988172.0,,BBB+,"InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3/t11-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6083,nsc-25141,1-[(4-tert-butylphenyl)methyl]-4-[(r)-(4-chlorophenyl)-phenylmethyl]piperazine,CC(C)(C)c1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,5771541.0,,BBB+,"InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3/t27-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6097,,,CC(C)C[C@@H](N)C(=O)N[C@H](CCCN)C(=O)N[C@@H](C(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C=O)Cc1ccccc1)C(C)C,,,BBB-,"InChI=1S/C35H58N8O6/c1-22(2)19-26(38)31(45)40-27(13-8-16-36)32(46)42-30(23(3)4)34(48)41-28(14-9-17-37)35(49)43-18-10-15-29(43)33(47)39-25(21-44)20-24-11-6-5-7-12-24/h5-7,11-12,21-23,25-30H,8-10,13-20,36-38H2,1-4H3,(H,39,47)(H,40,45)(H,41,48)(H,42,46)/t25-,26-,27-,28-,29+,30-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6098,,,CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO,,,BBB-,"InChI=1S/C99H140N20O17/c1-51(2)37-73(109-86(123)59(17)107-81(122)49-105-96(133)82(55(9)10)106-50-121)89(126)108-60(18)87(124)117-84(57(13)14)98(135)119-85(58(15)16)99(136)118-83(56(11)12)97(134)116-80(44-64-48-104-72-34-26-22-30-68(64)72)95(132)112-76(40-54(7)8)92(129)115-79(43-63-47-103-71-33-25-21-29-67(63)71)94(131)111-75(39-53(5)6)91(128)114-78(42-62-46-102-70-32-24-20-28-66(62)70)93(130)110-74(38-52(3)4)90(127)113-77(88(125)100-35-36-120)41-61-45-101-69-31-23-19-27-65(61)69/h19-34,45-48,50-60,73-80,82-85,101-104,120H,35-44,49H2,1-18H3,(H,100,125)(H,105,133)(H,106,121)(H,107,122)(H,108,126)(H,109,123)(H,110,130)(H,111,131)(H,112,132)(H,113,127)(H,114,128)(H,115,129)(H,116,134)(H,117,124)(H,118,136)(H,119,135)/t59-,60+,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84-,85+/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6100,,,CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](NC=O)C(C)C)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO,,,BBB-,"InChI=1S/C97H139N19O17/c1-51(2)38-71(106-84(120)59(17)104-79(119)49-102-94(130)80(55(9)10)103-50-118)87(123)105-60(18)85(121)114-82(57(13)14)96(132)116-83(58(15)16)97(133)115-81(56(11)12)95(131)113-78(45-64-48-101-70-35-27-24-32-67(64)70)93(129)109-72(39-52(3)4)88(124)110-75(42-61-28-20-19-21-29-61)91(127)107-74(41-54(7)8)90(126)112-77(44-63-47-100-69-34-26-23-31-66(63)69)92(128)108-73(40-53(5)6)89(125)111-76(86(122)98-36-37-117)43-62-46-99-68-33-25-22-30-65(62)68/h19-35,46-48,50-60,71-78,80-83,99-101,117H,36-45,49H2,1-18H3,(H,98,122)(H,102,130)(H,103,118)(H,104,119)(H,105,123)(H,106,120)(H,107,127)(H,108,128)(H,109,129)(H,110,124)(H,111,125)(H,112,126)(H,113,131)(H,114,121)(H,115,133)(H,116,132)/t59-,60+,71+,72+,73-,74+,75-,76-,77+,78-,80+,81+,82+,83+/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6106,(r)-bromisoval,(2r)-2-bromo-n-carbamoyl-3-methylbutanamide,CC(C)[C@@H](Br)C(=O)NC(N)=O,146955.0,,BBB+,"InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)/t4-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6162,schembl157330,"(12bs)-11-chloro-2,8-dimethyl-12b-phenyl-6h-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione",CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3[C@]2(c2ccccc2)O1,57021622.0,,BBB+,"InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/t20-/m0/s1",,R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_6163,,,CC1=CC=CN2C(=O)C(CCN3CCC(c4noc5cc(F)ccc45)CC3)=C(C)N[C@@H]12,,,BBB+,"InChI=1S/C24H27FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17,23,26H,7-9,11-13H2,1-2H3/t23-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6167,,,CC1=N[C@@H]2Cc3ccccc3N=C(N3CCN(C)CC3)N2N1,,,BBB+,"InChI=1S/C16H22N6/c1-12-17-15-11-13-5-3-4-6-14(13)18-16(22(15)19-12)21-9-7-20(2)8-10-21/h3-6,15H,7-11H2,1-2H3,(H,17,19)/t15-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6168,unii-thb9t1jz6c,"(5r)-6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one",CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C,12358631.0,,BBB+,"InChI=1S/C21H27NO/c1-5-20(23)21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6181,betaprodine,"[(3s,4s)-1,3-dimethyl-4-phenylpiperidin-4-yl] propanoate",CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@@H]1C,11865413.0,,BBB+,"InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6183,isopropoxyphene,"[(2s,3s)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate",CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C,441275.0,,BBB+,"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-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6188,chembl252103,1-[10-[(2r)-2-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one,CCC(=O)c1ccc2c(c1)N(C[C@@H](C)N(C)C)c1ccccc1S2,28125497.0,,BBB+,"InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3/t14-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6190,schembl614,"(5r)-3,3-diethyl-5-methylpiperidine-2,4-dione",CCC1(CC)C(=O)NC[C@@H](C)C1=O,40467203.0,,BBB+,"InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)/t7-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6212,zinc19168143,[(2r)-octan-2-yl]hydrazine,CCCCCC[C@@H](C)NN,28082604.0,,BBB+,"InChI=1S/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3/t8-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6216,zinc2037958,[(2r)-2-(carbamoyloxymethyl)-2-methylpentyl] n-butylcarbamate,CCCCNC(=O)OC[C@](C)(CCC)COC(N)=O,76965346.0,,BBB+,"InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)/t13-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6219,zinc40163079,"[(2r)-1-butoxy-3-[3-[(2r)-3-butoxy-2-carbamoyloxypropyl]-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate",CCCCOC[C@@H](CN1C(=O)N(C[C@H](COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O,76959543.0,,BBB+,"InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)/t21-,22-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6220,unii-5z48onn38p component qhzqilhujdrdai-ywzlykjasa-n,"[(2s)-1-butoxy-3-[(5s)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate",CCCCOC[C@H](CN1C(=O)NC(=O)[C@](CC)(c2ccccc2)C1=O)OC(N)=O,10069846.0,,BBB+,"InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)/t15-,20-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6225,tetrabarbital,"5-ethyl-5-[(3r)-hexan-3-yl]-1,3-diazinane-2,4,6-trione",CCC[C@@H](CC)C1(CC)C(=O)NC(=O)NC1=O,76970408.0,,BBB+,"InChI=1S/C12H20N2O3/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)/t8-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6226,thiotetrabarbital,"5-ethyl-5-[(3r)-hexan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione",CCC[C@@H](CC)C1(CC)C(=O)NC(=S)NC1=O,76957224.0,,BBB+,"InChI=1S/C12H20N2O2S/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)/t8-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6232,"5-ethyl-2-hydroxy-5-[(2s)-pentan-2-yl]-1,3-diazinane-4,6-dione","5-ethyl-2-hydroxy-5-[(2s)-pentan-2-yl]-1,3-diazinane-4,6-dione",CCC[C@H](C)C1(CC)C(=O)NC(O)NC1=O,29063213.0,,BBB+,"InChI=1S/C11H20N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7,10,16H,4-6H2,1-3H3,(H,12,14)(H,13,15)/t7-,10?,11?/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6238,"3-[(3s,4s)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol","3-[(3s,4s)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol",CCC[C@]1(c2cccc(O)c2)CCN(C)C[C@H]1C,6328429.0,,BBB+,"InChI=1S/C16H25NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h5-7,11,13,18H,4,8-10,12H2,1-3H3/t13-,16+/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6249,(r)-profenamine,"(2r)-n,n-diethyl-1-phenothiazin-10-ylpropan-2-amine",CCN(CC)[C@H](C)CN1c2ccccc2Sc2ccccc21,688098.0,,BBB+,"InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/t15-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6251,unii-76444vie9p,5-acetyl-n-[[(2r)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide,CCN1CCC[C@@H]1CNC(=O)c1cc(C(C)=O)ccc1OC,76960153.0,,BBB+,"InChI=1S/C17H24N2O3/c1-4-19-9-5-6-14(19)11-18-17(21)15-10-13(12(2)20)7-8-16(15)22-3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,18,21)/t14-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6252,ncgc00184999-01,n-[[(2r)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide,CCN1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC,25273604.0,,BBB+,"InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)/t13-/m1/s1",,R24|R27|,training,,1,2208
+B3DB_classification_6256,unii-wjm15a06j6,"(4r)-6-chloro-n-ethyl-4-phenyl-1,4-dihydro-3,1-benzothiazin-2-imine",CCN=C1Nc2ccc(Cl)cc2[C@@H](c2ccccc2)S1,135564566.0,,BBB+,"InChI=1S/C16H15ClN2S/c1-2-18-16-19-14-9-8-12(17)10-13(14)15(20-16)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,18,19)/t15-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6257,unii-963e1x3t2s,"(4s)-6-chloro-n-ethyl-4-methyl-4-phenyl-1h-3,1-benzoxazin-2-imine",CCN=C1Nc2ccc(Cl)cc2[C@](C)(c2ccccc2)O1,135564604.0,,BBB+,"InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)/t17-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6265,carbenzide,ethyl n-[[(1r)-1-phenylethyl]amino]carbamate,CCOC(=O)NN[C@H](C)c1ccccc1,76967985.0,,BBB+,"InChI=1S/C11H16N2O2/c1-3-15-11(14)13-12-9(2)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3,(H,13,14)/t9-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6271,unii-rr2f99e79b,"ethyl (3r)-7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate",CCOC(=O)[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O,25273597.0,,BBB+,"InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)/t16-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6272,cis-tilidine,"ethyl (1r,2r)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate",CCOC(=O)[C@@]1(c2ccccc2)CCC=C[C@H]1N(C)C,11086942.0,,BBB+,"InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6273,unii-8n2p6k7x3j,ethyl 3-[(1r)-1-(4-fluorophenyl)ethyl]imidazole-4-carboxylate,CCOC(=O)c1cncn1[C@H](C)c1ccc(F)cc1,14305206.0,,BBB+,"InChI=1S/C14H15FN2O2/c1-3-19-14(18)13-8-16-9-17(13)10(2)11-4-6-12(15)7-5-11/h4-10H,3H2,1-2H3/t10-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6284,fenbutrazate,"2-[(2s,3s)-3-methyl-2-phenylmorpholin-4-yl]ethyl (2r)-2-phenylbutanoate",CC[C@@H](C(=O)OCCN1CCO[C@@H](c2ccccc2)[C@@H]1C)c1ccccc1,76960268.0,,BBB+,"InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3/t18-,21+,22+/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6286,schembl79255,"5-[(2r)-butan-2-yl]-5-ethyl-1,3-diazinane-2,4,6-trione",CC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O,40463715.0,,BBB+,"InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)/t6-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6287,"(1,1-dimethylpiperidin-1-ium-4-yl) (2r,3r)-3-methyl-2-phenylpentanoate","(1,1-dimethylpiperidin-1-ium-4-yl) (2r,3r)-3-methyl-2-phenylpentanoate",CC[C@@H](C)[C@@H](C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1,76961612.0,,BBB-,"InChI=1S/C19H30NO2/c1-5-15(2)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(3,4)14-12-17/h6-10,15,17-18H,5,11-14H2,1-4H3/q+1/t15-,18-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6288,zinc1999415,"[(2r,3r)-2-(carbamoyloxymethyl)-2,3-dimethylpentyl] n-propan-2-ylcarbamate",CC[C@@H](C)[C@](C)(COC(N)=O)COC(=O)NC(C)C,76968209.0,,BBB+,"InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)/t10-,13-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6290,unii-19vo3dpf3g,(2r)-1-(1h-indol-3-yl)butan-2-amine,CC[C@@H](N)Cc1c[nH]c2ccccc12,728636.0,,BBB+,"InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3/t10-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6292,zinc1692920,"(3s,4s)-4-ethyl-3-methyl-3-phenylpyrrolidine-2,5-dione",CC[C@@H]1C(=O)NC(=O)[C@]1(C)c1ccccc1,92160333.0,,BBB+,"InChI=1S/C13H15NO2/c1-3-10-11(15)14-12(16)13(10,2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,14,15,16)/t10-,13-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6300,zinc3604292,(2s)-2-bromo-2-ethyl-3-methylbutanamide,CC[C@@](Br)(C(N)=O)C(C)C,76956005.0,,BBB+,"InChI=1S/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4H2,1-3H3,(H2,9,10)/t7-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6304,unii-xrp67fe31n,"(5r)-1-benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione",CC[C@@]1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O,871286.0,,BBB+,"InChI=1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25)/t19-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6305,"(5r)-5-ethyl-1-methyl-5-phenyl-1,3-diazinane-2,4,6-trione","(5r)-5-ethyl-1-methyl-5-phenyl-1,3-diazinane-2,4,6-trione",CC[C@@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,667501.0,,BBB+,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)/t13-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6306,unii-8g09z6af2t component negmmkyavynlcg-gfccvegcsa-n,"(5r)-5-ethyl-1-methyl-5-phenylimidazolidine-2,4-dione",CC[C@@]1(c2ccccc2)C(=O)NC(=O)N1C,76966547.0,,BBB+,"InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)13-11(16)14(12)2/h4-8H,3H2,1-2H3,(H,13,15,16)/t12-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6307,(s)-glutethimide,"(3s)-3-ethyl-3-phenylpiperidine-2,6-dione",CC[C@@]1(c2ccccc2)CCC(=O)NC1=O,10176773.0,,BBB+,"InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)/t13-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6308,(s)-mephenytoin,"(5s)-5-ethyl-3-methyl-5-phenylimidazolidine-2,4-dione",CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O,107921.0,,BBB+,"InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)/t12-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6309,unii-h0x939rx9w component anpjdcdlxknsps-lbprgkrzsa-n,"(3s)-3-ethyl-3-phenylpiperazine-2,6-dione",CC[C@@]1(c2ccccc2)NCC(=O)NC1=O,76969355.0,,BBB+,"InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)11(16)14-10(15)8-13-12/h3-7,13H,2,8H2,1H3,(H,14,15,16)/t12-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6314,schembl3648819,"(2s,3r)-n-carbamoyl-2-ethyl-3-methylpentanamide",CC[C@@H](C)[C@H](CC)C(=O)NC(N)=O,25134183.0,,BBB+,"InChI=1S/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13)/t6-,7+/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6315,levitiracetam,(2r)-2-(2-oxopyrrolidin-1-yl)butanamide,CC[C@H](C(N)=O)N1CCCC1=O,441341.0,,BBB+,"InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6316,"pentanamide, 2-ethyl-3-methyl-, (2s,3s)-","(2s,3s)-2-ethyl-3-methylpentanamide",CC[C@H](C(N)=O)[C@@H](C)CC,12015994.0,,BBB+,"InChI=1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)/t6-,7-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6318,,,CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC)C(=O)N[C@@H](C=O)CCCN,,,BBB-,"InChI=1S/C58H90N12O10/c1-7-42(51(73)62-40(35-71)23-15-27-59)63-55(77)48-25-18-30-70(48)58(80)47(34-39-21-13-10-14-22-39)68-54(76)45(32-37(5)6)66-53(75)44(24-16-28-60)65-52(74)43(8-2)64-56(78)49-26-17-29-69(49)57(79)46(33-38-19-11-9-12-20-38)67-50(72)41(61)31-36(3)4/h9-14,19-22,35-37,40-49H,7-8,15-18,23-34,59-61H2,1-6H3,(H,62,73)(H,63,77)(H,64,78)(H,65,74)(H,66,75)(H,67,72)(H,68,76)/t40-,41+,42-,43+,44+,45-,46-,47+,48-,49+/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6326,zinc375,[(2r)-2-hydroxy-2-phenylbutyl] carbamate,CC[C@](O)(COC(N)=O)c1ccccc1,69537478.0,,BBB+,"InChI=1S/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)/t11-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6329,(r)-aminoglutethimide,"(3r)-3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione",CC[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O,86488.0,,BBB+,"InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6330,zinc26376398,"(2r)-2-[(2s,4r)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine",CC[C@]1(c2ccccc2)OC[C@@H]([C@H]2CCCCN2)O1,124385097.0,,BBB+,"InChI=1S/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3/t14-,15+,16+/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6334,etymemazine,"(2r)-3-(2-ethylphenothiazin-10-yl)-n,n,2-trimethylpropan-1-amine",CCc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,3246520.0,,BBB+,"InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3/t15-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6335,,,CCc1cccc(NC(C)Nc2cccc(CC)c2)c1,,,BBB+,"InChI=1S/C18H24N2/c1-4-15-8-6-10-17(12-15)19-14(3)20-18-11-7-9-16(5-2)13-18/h6-14,19-20H,4-5H2,1-3H3",,R24|,training,,1,2208
+B3DB_classification_6336,zinc2020075,"2-[(1s)-9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl]-n,n-dimethylethanamine",CCn1c2c(c3ccccc31)CCS[C@@]2(C)CCN(C)C,76957660.0,,BBB+,"InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3/t18-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6340,,,CN(C)C(=O)C1=N[C@@H](CNC(=O)CN)N(c2ccc(Cl)cc2C(=O)c2ccccc2Cl)N1,,,BBB+,"InChI=1S/C21H22Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9,17H,10-11,24H2,1-2H3,(H,25,30)(H,26,27)/t17-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6341,unii-1c2ho1ns77,"[(3r)-7-chloro-1-methyl-2-oxo-5-phenyl-3h-1,4-benzodiazepin-3-yl] n,n-dimethylcarbamate",CN(C)C(=O)O[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O,38988324.0,,BBB+,"InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3/t17-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6343,chembl2105588,"(3e)-3-(3-chloro-5,6-dihydrobenzo[c][1]benzazepin-11-ylidene)-n,n-dimethylpropan-1-amine",CN(C)CC/C=C1\c2ccccc2CNc2cc(Cl)ccc21,70683015.0,,BBB+,"InChI=1S/C19H21ClN2/c1-22(2)11-5-8-17-16-7-4-3-6-14(16)13-21-19-12-15(20)9-10-18(17)19/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b17-8+",,R24|,training,,1,2208
+B3DB_classification_6344,chlorprothixene,"(3e)-3-(2-chlorothioxanthen-9-ylidene)-n,n-dimethylpropan-1-amine",CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21,667466.0,,BBB+,"InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+",,R24|,training,,1,2208
+B3DB_classification_6345,(r)-citalopram,(1r)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3h-2-benzofuran-5-carbonitrile,CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,6101829.0,,BBB+,"InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m1/s1",,R24|R27|R30|R37|,training,,1,2208
+B3DB_classification_6347,zinc1481742,"2-[(r)-(2-tert-butylphenyl)-phenylmethoxy]-n,n-dimethylethanamine",CN(C)CCO[C@H](c1ccccc1)c1ccccc1C(C)(C)C,76956420.0,,BBB+,"InChI=1S/C21H29NO/c1-21(2,3)19-14-10-9-13-18(19)20(23-16-15-22(4)5)17-11-7-6-8-12-17/h6-14,20H,15-16H2,1-5H3/t20-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6348,unii-6m09zns9d1,"2-[(1r)-1-(4-chlorophenyl)-1-phenylethoxy]-n,n-dimethylethanamine",CN(C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,25271636.0,,BBB+,"InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3/t18-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6349,gamfexine,"(3r)-3-cyclohexyl-n,n-dimethyl-3-phenylpropan-1-amine",CN(C)CC[C@@H](c1ccccc1)C1CCCCC1,76971253.0,,BBB+,"InChI=1S/C17H27N/c1-18(2)14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3/t17-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6350,pirandamine,"n,n-dimethyl-2-[(1r)-1-methyl-4,9-dihydro-3h-indeno[2,1-c]pyran-1-yl]ethanamine",CN(C)CC[C@@]1(C)OCCC2=C1Cc1ccccc12,76957283.0,,BBB+,"InChI=1S/C17H23NO/c1-17(9-10-18(2)3)16-12-13-6-4-5-7-14(13)15(16)8-11-19-17/h4-7H,8-12H2,1-3H3/t17-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6354,(r)-aminopromazine,"(2r)-1-n,1-n,2-n,2-n-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine",CN(C)C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C,76956348.0,,BBB+,"InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3/t15-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6355,clemeprol,"(1s,2r)-1-(3-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-2-ol",CN(C)C[C@H](O)[C@@H](c1ccccc1)c1cccc(Cl)c1,129362825.0,,BBB+,"InChI=1S/C17H20ClNO/c1-19(2)12-16(20)17(13-7-4-3-5-8-13)14-9-6-10-15(18)11-14/h3-11,16-17,20H,12H2,1-2H3/t16-,17-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6379,39122-23-1,"(3s)-1,3-dimethyl-3-phenylpyrrolidine-2,5-dione",CN1C(=O)C[C@@](C)(c2ccccc2)C1=O,28125487.0,,BBB+,"InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3/t12-/m0/s1",,R24|R27|,training,,1,2208
+B3DB_classification_6381,(r)-temazepam,"(3r)-7-chloro-3-hydroxy-1-methyl-5-phenyl-3h-1,4-benzodiazepin-2-one",CN1C(=O)[C@@H](O)N=C(c2ccccc2)c2cc(Cl)ccc21,12325868.0,,BBB+,"InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3/t15-/m1/s1",,R24|R27|,training,,1,2208
+B3DB_classification_6382,unii-74xyo90u63,"(3r)-7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-methyl-3h-1,4-benzodiazepin-2-one",CN1C(=O)[C@@H](O)N=C(c2ccccc2F)c2cc(Cl)ccc21,66874437.0,,BBB+,"InChI=1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3/t15-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6383,schembl149458,10-[2-[(2r)-1-methylpiperidin-2-yl]ethyl]-2-[(r)-methylsulfinyl]phenothiazine,CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21,57146948.0,,BBB+,"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/t16-,26-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6384,zinc1319936,"1-[(r)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane",CN1CCCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,688488.0,,BBB+,"InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3/t19-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6385,schembl17756664,10-[[(3r)-1-methylpiperidin-3-yl]methyl]phenothiazine,CN1CCC[C@@H](CN2c3ccccc3Sc3ccccc32)C1,7047378.0,,BBB+,"InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3/t15-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6389,,,CN1CCN(C2=Nc3cscc3C(CC#N)=C3CSC=C23)CC1,,,BBB+,"InChI=1S/C17H18N4S2/c1-20-4-6-21(7-5-20)17-15-10-22-8-13(15)12(2-3-18)14-9-23-11-16(14)19-17/h9-11H,2,4-8H2,1H3",,R24|,training,,1,2208
+B3DB_classification_6391,unii-w30o8i2c4v,1-[(r)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine,CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,688438.0,,BBB+,"InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3/t18-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6394,(-)-nefopam,"(1r)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine",CN1CCO[C@H](c2ccccc2)c2ccccc2C1,176540.0,,BBB+,"InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3/t17-/m1/s1",,R24|R27|,training,,1,2208
+B3DB_classification_6395,unii-63z1842q5i,"10-[[(3r)-1,3-dimethylpyrrolidin-3-yl]methyl]phenothiazine",CN1CC[C@@](C)(CN2c3ccccc3Sc3ccccc32)C1,76967144.0,,BBB+,"InChI=1S/C19H22N2S/c1-19(11-12-20(2)13-19)14-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3/t19-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6407,,,CN1C[C@@H]2Cc3ccc(Cl)cc3[C@H](c3ccccc3)[C@H]2C1,,,BBB+,"InChI=1S/C19H20ClN/c1-21-11-15-9-14-7-8-16(20)10-17(14)19(18(15)12-21)13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11-12H2,1H3/t15-,18-,19-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6414,nsc-60600,"[(1s,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2s)-2-hydroxy-2-phenylacetate",CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](O)c1ccccc1)C2,688024.0,,BBB+,"InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14?,15-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6415,atromepine,"[(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2s)-3-hydroxy-2-methyl-2-phenylpropanoate",CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@](C)(CO)c1ccccc1)C2,20055097.0,,BBB+,"InChI=1S/C18H25NO3/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,20H,8-12H2,1-2H3/t14-,15+,16?,18-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6417,zinc4214594,"[(2r)-7-chloro-5-(2-chlorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methanol",CN1c2ccc(Cl)cc2C(c2ccccc2Cl)=NC[C@@H]1CO,76962879.0,,BBB+,"InChI=1S/C17H16Cl2N2O/c1-21-12(10-22)9-20-17(13-4-2-3-5-15(13)19)14-8-11(18)6-7-16(14)21/h2-8,12,22H,9-10H2,1H3/t12-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6418,zinc2045117,"(5s)-7-chloro-4-hydroxy-n-methyl-5-phenyl-3,5-dihydro-1h-1,4-benzodiazepin-2-imine",CN=C1CN(O)[C@@H](c2ccccc2)c2cc(Cl)ccc2N1,136859441.0,,BBB+,"InChI=1S/C16H16ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,16,21H,10H2,1H3,(H,18,19)/t16-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6422,octriptyline,"n-methyl-3-[(2s,4r)-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene]propan-1-amine",CNCCC=C1c2ccccc2[C@H]2C[C@H]2c2ccccc21,91617586.0,,BBB+,"InChI=1S/C20H21N/c1-21-12-6-11-16-14-7-2-4-9-17(14)19-13-20(19)18-10-5-3-8-15(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3/t19-,20+",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6423,(r)-amedalin,(3r)-3-methyl-3-[3-(methylamino)propyl]-1-phenylindol-2-one,CNCCC[C@@]1(C)C(=O)N(c2ccccc2)c2ccccc21,76961481.0,,BBB+,"InChI=1S/C19H22N2O/c1-19(13-8-14-20-2)16-11-6-7-12-17(16)21(18(19)22)15-9-4-3-5-10-15/h3-7,9-12,20H,8,13-14H2,1-2H3/t19-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6424,daledalin,n-methyl-3-[(3r)-3-methyl-1-phenyl-2h-indol-3-yl]propan-1-amine,CNCCC[C@@]1(C)CN(c2ccccc2)c2ccccc21,76964067.0,,BBB+,"InChI=1S/C19H24N2/c1-19(13-8-14-20-2)15-21(16-9-4-3-5-10-16)18-12-7-6-11-17(18)19/h3-7,9-12,20H,8,13-15H2,1-2H3/t19-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6425,zinc1999271,"3-[(1s)-3,3-dimethyl-1-phenyl-2-benzothiophen-1-yl]-n-methylpropan-1-amine",CNCCC[C@@]1(c2ccccc2)SC(C)(C)c2ccccc21,76965671.0,,BBB+,"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/t20-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6426,zinc1999541,"3-[(1r)-3,3-dimethyl-1-phenyl-2-benzofuran-1-yl]-n-methylpropan-1-amine",CNCCC[C@]1(c2ccccc2)OC(C)(C)c2ccccc21,76958669.0,,BBB+,"InChI=1S/C20H25NO/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/t20-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6427,(r)-fluoxetine,(3r)-n-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine,CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1,1548970.0,,BBB+,"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/t16-/m1/s1",,R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_6430,,,CNCNc1cccc(-c2csc(N)n2)c1.N#CN.NCN,,,BBB-,"InChI=1S/C11H14N4S.CH6N2.CH2N2/c1-13-7-14-9-4-2-3-8(5-9)10-6-16-11(12)15-10;2*2-1-3/h2-6,13-14H,7H2,1H3,(H2,12,15);1-3H2;2H2",,R24|,training,,1,2208
+B3DB_classification_6431,dipivefrin (dipivefrine),"[2-(2,2-dimethylpropanoyloxy)-4-[(1r)-1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate",CNC[C@H](O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,1150214.0,,BBB-,"InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3/t13-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6432,pivenfrine,"[3-[(1r)-1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate",CNC[C@H](O)c1cccc(OC(=O)C(C)(C)C)c1,12303425.0,,BBB-,"InChI=1S/C14H21NO3/c1-14(2,3)13(17)18-11-7-5-6-10(8-11)12(16)9-15-4/h5-8,12,15-16H,9H2,1-4H3/t12-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6439,levmetamfetamine,(2r)-n-methyl-1-phenylpropan-2-amine,CN[C@H](C)Cc1ccccc1,36604.0,,BBB+,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6440,365-26-4,"4-[(1s,2r)-1-hydroxy-2-(methylamino)propyl]phenol",CN[C@H](C)[C@@H](O)c1ccc(O)cc1,688012.0,,BBB-,"InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3/t7-,10-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6472,(r)-metomidate,methyl 3-[(1r)-1-phenylethyl]imidazole-4-carboxylate,COC(=O)c1cncn1[C@H](C)c1ccccc1,1129903.0,,BBB+,"InChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3/t10-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6521,zinc731,2-methoxy-n-[[(2r)-1-methylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide,COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H]1CCCN1C,76967183.0,,BBB+,"InChI=1S/C14H21N3O4S/c1-17-7-3-4-10(17)9-16-14(18)12-8-11(22(15,19)20)5-6-13(12)21-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,18)(H2,15,19,20)/t10-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6522,unii-xm8p5rbs8n,n-[[(2r)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide,COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H]1CCCN1Cc1ccc(F)cc1,76968493.0,,BBB+,"InChI=1S/C20H24FN3O4S/c1-28-19-9-8-17(29(22,26)27)11-18(19)20(25)23-12-16-3-2-10-24(16)13-14-4-6-15(21)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,25)(H2,22,26,27)/t16-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6523,chembl2115071,"2-[4-[(2r)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one",COc1ccc([C@@H](O)CN2CCN(c3cccccc3=O)CC2)cc1OC,13298564.0,,BBB+,"InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3/t19-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6524,venlafaxine,1-[(1r)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol,COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1,9795623.0,,BBB+,"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/t16-/m0/s1",,R24|R27|R37|,training,,1,2208
+B3DB_classification_6526,perimetazine,1-[(2r)-3-(2-methoxyphenothiazin-10-yl)-2-methylpropyl]piperidin-4-ol,COc1ccc2c(c1)N(C[C@H](C)CN1CCC(O)CC1)c1ccccc1S2,86310135.0,,BBB+,"InChI=1S/C22H28N2O2S/c1-16(14-23-11-9-17(25)10-12-23)15-24-19-5-3-4-6-21(19)27-22-8-7-18(26-2)13-20(22)24/h3-8,13,16-17,25H,9-12,14-15H2,1-2H3/t16-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6527,(r)-meprotixol,(9r)-9-[3-(dimethylamino)propyl]-2-methoxythioxanthen-9-ol,COc1ccc2c(c1)[C@@](O)(CCCN(C)C)c1ccccc1S2,76968631.0,,BBB+,"InChI=1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3/t19-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6545,,,COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H](C2=O)C3(C)C)CC1,,,BBB+,"InChI=1S/C28H40N4O5/c1-27(2,3)32-25(35)21-23(33)31(24(34)22(26(32)36)28(21,4)5)14-10-9-13-29-15-17-30(18-16-29)19-11-7-8-12-20(19)37-6/h7-8,11-12,21-22H,9-10,13-18H2,1-6H3/t21-,22-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6546,(r)-anisopirol,(1r)-1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-ol,COc1ccccc1N1CCN(CCC[C@@H](O)c2ccc(F)cc2)CC1,76956442.0,,BBB+,"InChI=1S/C21H27FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11,20,25H,4,6,12-16H2,1H3/t20-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6547,unii-t8y60nc0y2,"(2r)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol",COc1ccccc1N1CCN(C[C@@H](O)COc2cc(OC)c(OC)c(OC)c2)CC1,29919953.0,,BBB+,"InChI=1S/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3/t17-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6550,pharmakon1600-01505978,"2,2-dichloro-n-[(1r,2r)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide",CS(=O)(=O)c1ccc([C@@H](O)[C@H](CF)NC(=O)C(Cl)Cl)cc1,13590084.0,,BBB+,"InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10+/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6551,zinc1605334,"2,2-dichloro-n-[(1r,2s)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide",CS(=O)(=O)c1ccc([C@@H](O)[C@H](CO)NC(=O)C(Cl)Cl)cc1,12936085.0,,BBB+,"InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10+/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6554,unii-a0bk6fm64m component gdrgoyfisygshq-cqszacivsa-n,(4-acetamidophenyl) (2r)-2-acetamido-4-methylsulfanylbutanoate,CSCC[C@@H](NC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1,53832858.0,,BBB+,"InChI=1S/C15H20N2O4S/c1-10(18)16-12-4-6-13(7-5-12)21-15(20)14(8-9-22-3)17-11(2)19/h4-7,14H,8-9H2,1-3H3,(H,16,18)(H,17,19)/t14-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6555,(r)-ketoprofen,(2r)-2-(3-benzoylphenyl)propanoic acid,C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,180540.0,,BBB+,"InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6556,unii-oe8026nxvx,"(2s)-n,n,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine",C[C@@H](CC1c2ccccc2CCc2ccccc21)CN(C)C,36687760.0,,BBB+,"InChI=1S/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3/t16-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6558,amfetaminil,(2r)-2-phenyl-2-[[(2s)-1-phenylpropan-2-yl]amino]acetonitrile,C[C@@H](Cc1ccccc1)N[C@@H](C#N)c1ccccc1,34174370.0,,BBB+,"InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3/t14-,17-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6559,(+)-alaproclate,[1-(4-chlorophenyl)-2-methylpropan-2-yl] (2r)-2-aminopropanoate,C[C@@H](N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1,23622192.0,,BBB+,"InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3/t9-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6560,(+)-cathinone,(2r)-2-amino-1-phenylpropan-1-one,C[C@@H](N)C(=O)c1ccccc1,149798.0,,BBB+,"InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6561,4-[(2r)-2-aminopropyl]phenol,4-[(2r)-2-aminopropyl]phenol,C[C@@H](N)Cc1ccc(O)cc1,12234986.0,,BBB-,"InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/t7-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6578,"morpholine, 3-methyl-2-phenyl-, (2r,3s)-","(2r,3s)-3-methyl-2-phenylmorpholine",C[C@@H]1NCCO[C@@H]1c1ccccc1,12314140.0,,BBB+,"InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6587,fluotracen,"n,n-dimethyl-3-[(9s,10r)-10-methyl-2-(trifluoromethyl)-9,10-dihydroanthracen-9-yl]propan-1-amine",C[C@@H]1c2ccccc2[C@H](CCCN(C)C)c2cc(C(F)(F)F)ccc21,76957024.0,,BBB+,"InChI=1S/C21H24F3N/c1-14-16-7-4-5-8-18(16)19(9-6-12-25(2)3)20-13-15(21(22,23)24)10-11-17(14)20/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3/t14-,19+/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6588,tocris-1622,"2-amino-n-[(2s)-1,2-diphenylpropan-2-yl]acetamide",C[C@@](Cc1ccccc1)(NC(=O)CN)c1ccccc1,760423.0,,BBB+,"InChI=1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)/t17-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6589,zinc31297920,"(3s)-3-methyl-1-(morpholin-4-ylmethyl)-3-phenylpyrrolidine-2,5-dione",C[C@@]1(c2ccccc2)CC(=O)N(CN2CCOCC2)C1=O,14454437.0,,BBB+,"InChI=1S/C16H20N2O3/c1-16(13-5-3-2-4-6-13)11-14(19)18(15(16)20)12-17-7-9-21-10-8-17/h2-6H,7-12H2,1H3/t16-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6605,(r)-trimipramine,"(2r)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n,n,2-trimethylpropan-1-amine",C[C@H](CN(C)C)CN1c2ccccc2CCc2ccccc21,5282594.0,,BBB+,"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/t16-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6606,zinc582,"(2r)-3-(5,5-dioxophenothiazin-10-yl)-n,n,2-trimethylpropan-1-amine",C[C@H](CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21,25271707.0,,BBB+,"InChI=1S/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6607,unii-d8xjm5vp3f,10-[(2r)-3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile,C[C@H](CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21,14050068.0,,BBB+,"InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3/t14-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6608,(r)-trifluomeprazine,"(2r)-n,n,2-trimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine",C[C@H](CN(C)C)CN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,76968640.0,,BBB+,"InChI=1S/C19H21F3N2S/c1-13(11-23(2)3)12-24-15-6-4-5-7-17(15)25-18-9-8-14(10-16(18)24)19(20,21)22/h4-10,13H,11-12H2,1-3H3/t13-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6609,(r)-trimeprazine,"(2r)-n,n,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine",C[C@H](CN(C)C)CN1c2ccccc2Sc2ccccc21,15558621.0,,BBB+,"InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6610,zinc33827953,"(2r)-2-[(1s)-1-(4-chlorophenyl)-1-phenylethoxy]-n,n-dimethylpropan-1-amine",C[C@H](CN(C)C)O[C@@](C)(c1ccccc1)c1ccc(Cl)cc1,76959770.0,,BBB-,"InChI=1S/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3/t15-,19+/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6611,zinc5141713,"6-[(2r)-2-(dimethylamino)propyl]-11h-pyrido[3,2-c][1,5]benzodiazepin-5-one",C[C@H](CN1C(=O)c2cccnc2Nc2ccccc21)N(C)C,76958251.0,,BBB+,"InChI=1S/C17H20N4O/c1-12(20(2)3)11-21-15-9-5-4-8-14(15)19-16-13(17(21)22)7-6-10-18-16/h4-10,12H,11H2,1-3H3,(H,18,19)/t12-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6612,l-dimethylamphetamine,"(2r)-n,n-dimethyl-1-phenylpropan-2-amine",C[C@H](Cc1ccccc1)N(C)C,6990520.0,,BBB+,"InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/t10-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6614,zinc6036855,(2r)-1-phenyl-n-[2-(9h-thioxanthen-9-yl)ethyl]propan-2-amine,C[C@H](Cc1ccccc1)NCCC1c2ccccc2Sc2ccccc21,76961362.0,,BBB+,"InChI=1S/C24H25NS/c1-18(17-19-9-3-2-4-10-19)25-16-15-20-21-11-5-7-13-23(21)26-24-14-8-6-12-22(20)24/h2-14,18,20,25H,15-17H2,1H3/t18-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6619,zinc40163458,"(2s,11bs)-10-chloro-2-methyl-11b-phenyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one",C[C@H]1CN2CC(=O)Nc3ccc(Cl)cc3[C@]2(c2ccccc2)O1,12773947.0,,BBB+,"InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-,18-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6620,zinc40163149,"(3s,11bs)-10-chloro-11b-(2-chlorophenyl)-3-methyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one",C[C@H]1CO[C@]2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12,76961232.0,,BBB+,"InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)/t11-,18+/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6635,chembl149268,"(3r)-5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one",C[C@H]1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O,44366192.0,,BBB+,"InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)/t9-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6636,nuo8nhr7wb,"(5r,6s)-5-methyl-6-phenylmorpholin-3-one",C[C@H]1NC(=O)CO[C@H]1c1ccccc1,10750231.0,,BBB+,"InChI=1S/C11H13NO2/c1-8-11(14-7-10(13)12-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)/t8-,11-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6639,"cis-3,4-dimethyl-2-phenylmorpholine","(2r,3s)-3,4-dimethyl-2-phenylmorpholine",C[C@H]1[C@@H](c2ccccc2)OCCN1C,6101744.0,,BBB+,"InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6655,ncgc00016649-01,"[(1s,5r)-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl] (2r)-3-hydroxy-2-phenylpropanoate",C[N+]1([O-])[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,5771580.0,,BBB+,"InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-,18?/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6665,"(2r)-1-(2,6-dimethylphenoxy)propan-2-amine","(2r)-1-(2,6-dimethylphenoxy)propan-2-amine",Cc1cccc(C)c1OC[C@@H](C)N,180621.0,,BBB+,"InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6667,schembl9384285,"(2s,7s)-16-methyl-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)CCNC[C@H]21,67837662.0,,BBB+,"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/t15-,18-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6669,unii-el82385c45,2-methyl-1-[(1r)-1-phenylethyl]imidazole,Cc1nccn1[C@H](C)c1ccccc1,76960079.0,,BBB+,"InChI=1S/C12H14N2/c1-10(12-6-4-3-5-7-12)14-9-8-13-11(14)2/h3-10H,1-2H3/t10-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6681,zinc31477134,(3r)-3-[(e)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane,Clc1ccc2c(c1)/C(=C/[C@@H]1CN3CCC1CC3)c1ccccc1S2,76964002.0,,BBB+,"InChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2/b18-11+/t15-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6682,zinc1843003,"7-[2-[[(2r)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione",Cn1c(=O)c2c(ncn2CCNC[C@H](O)c2ccc(O)c(O)c2)n(C)c1=O,76961550.0,,BBB-,"InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3/t13-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6686,,,FC(F)(F)c1cccc(N2CCN(CCc3nnc4n3C[C@@H]3CCC[C@@H]43)CC2)c1,,,BBB+,"InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18+/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6694,armodafinil,2-[(r)-benzhydrylsulfinyl]acetamide,NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1,9690109.0,,BBB+,"InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6695,ncgc00016548-01,[(2r)-3-(4-chlorophenoxy)-2-hydroxypropyl] carbamate,NC(=O)OC[C@H](O)COc1ccc(Cl)cc1,6604286.0,,BBB+,"InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)/t8-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6701,(r)-norfluoxetine,(3r)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine,NCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1,9797657.0,,BBB+,"InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6704,,,NCN.Nc1cccc(-c2csc(N)n2)c1,,,BBB-,"InChI=1S/C9H9N3S.CH6N2/c10-7-3-1-2-6(4-7)8-5-13-9(11)12-8;2-1-3/h1-5H,10H2,(H2,11,12);1-3H2",,R24|,training,,1,2208
+B3DB_classification_6705,,,NCN.Nc1nc(-c2ccccc2)cs1,,,BBB+,"InChI=1S/C9H8N2S.CH6N2/c10-9-11-8(6-12-9)7-4-2-1-3-5-7;2-1-3/h1-6H,(H2,10,11);1-3H2",,R24|,training,,1,2208
+B3DB_classification_6709,(r)-norfenefrine,3-[(1r)-2-amino-1-hydroxyethyl]phenol,NC[C@H](O)c1cccc(O)c1,719235.0,,BBB-,"InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6722,d-dopa,"(2r)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid",N[C@H](Cc1ccc(O)c(O)c1)C(=O)O,92222.0,,BBB-,"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-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6727,(r)-pancopride,4-amino-n-[(3r)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-(cyclopropylmethoxy)benzamide,Nc1cc(OCC2CC2)c(C(=O)N[C@H]2CN3CCC2CC3)cc1Cl,72710795.0,,BBB+,"InChI=1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)/t16-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6735,l-erythro-chloramphenicol,"2,2-dichloro-n-[(1r,2s)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide",O=C(N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,146033.0,,BBB+,"InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9+/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6736,,,O=C(N[C@H](CO)[C@H](O)C1CCC([N+](=O)[O-])CC1)C(Cl)Cl,,,BBB+,"InChI=1S/C11H18Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h6-10,16-17H,1-5H2,(H,14,18)/t6?,7?,8-,9-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6744,cinperene,"(3s)-3-phenyl-3-[1-[(e)-3-phenylprop-2-enyl]piperidin-4-yl]piperidine-2,6-dione",O=C1CC[C@@](c2ccccc2)(C2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1,124220610.0,,BBB+,"InChI=1S/C25H28N2O2/c28-23-13-16-25(24(29)26-23,21-11-5-2-6-12-21)22-14-18-27(19-15-22)17-7-10-20-8-3-1-4-9-20/h1-12,22H,13-19H2,(H,26,28,29)/b10-7+/t25-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6745,(r)-alonimid,"(4r)-spiro[2,3-dihydronaphthalene-4,3'-piperidine]-1,2',6'-trione",O=C1CC[C@@]2(CCC(=O)c3ccccc32)C(=O)N1,76966688.0,,BBB+,"InChI=1S/C14H13NO3/c16-11-5-7-14(8-6-12(17)15-13(14)18)10-4-2-1-3-9(10)11/h1-4H,5-8H2,(H,15,17,18)/t14-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6749,,,O=C1CN(O)[C@@H](c2ccccc2)c2cc(Cl)ccc2N1,,,BBB+,"InChI=1S/C15H13ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8,15,20H,9H2,(H,17,19)/t15-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6750,cloxazolam,"(11br)-10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one",O=C1CN2CCO[C@@]2(c2ccccc2Cl)c2cc(Cl)ccc2N1,37888359.0,,BBB+,"InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/t17-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6751,zinc40017477,"(11bs)-10-bromo-11b-(2-fluorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one",O=C1CN2CCO[C@]2(c2ccccc2F)c2cc(Br)ccc2N1,25273631.0,,BBB+,"InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/t17-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6752,unii-i47khr6imv,"(11bs)-10-chloro-11b-(2-fluorophenyl)-7-(2-hydroxyethyl)-3,5-dihydro-2h-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one",O=C1CN2CCO[C@]2(c2ccccc2F)c2cc(Cl)ccc2N1CCO,66721839.0,,BBB+,"InChI=1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2/t19-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6753,schembl2108102,"7-chloro-1-[(2r)-2,3-dihydroxypropyl]-5-(2-fluorophenyl)-3h-1,4-benzodiazepin-2-one",O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1C[C@@H](O)CO,67279131.0,,BBB+,"InChI=1S/C18H16ClFN2O3/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)21-8-17(25)22(16)9-12(24)10-23/h1-7,12,23-24H,8-10H2/t12-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6754,,,O=C1C[C@@H]2c3cc(Cl)ccc3O[C@]3(CCNC[C@H]23)N1,,,BBB+,"InChI=1S/C14H15ClN2O2/c15-8-1-2-12-10(5-8)9-6-13(18)17-14(19-12)3-4-16-7-11(9)14/h1-2,5,9,11,16H,3-4,6-7H2,(H,17,18)/t9-,11-,14+/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6755,,,O=C1N(CCCN2CCN(c3cccc(Cl)c3)CC2)N[C@H]2C=CC=CN12,,,BBB+,"InChI=1S/C19H24ClN5O/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/h1-3,5-7,9,15,18,21H,4,8,10-14H2/t18-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6757,zinc1081249,"(3s)-spiro[2,4-dihydro-1h-naphthalene-3,5'-imidazolidine]-2',4'-dione",O=C1NC(=O)[C@@]2(CCc3ccccc3C2)N1,1268112.0,,BBB+,"InChI=1S/C12H12N2O2/c15-10-12(14-11(16)13-10)6-5-8-3-1-2-4-9(8)7-12/h1-4H,5-7H2,(H2,13,14,15,16)/t12-/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6760,pdsp1_001647,"8-[[(3r)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one",O=C1NCN(c2ccccc2)C12CCN(C[C@@H]1COc3ccccc3O1)CC2,14154480.0,,BBB+,"InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)/t18-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6762,unii-8pdi6dy6gv component jejofytvmfvkqa-cqszacivsa-n,"(3r)-7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one",O=C1Nc2ccc(Cl)nc2C(c2ccccc2Cl)=N[C@@H]1O,9861933.0,,BBB+,"InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)/t14-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6764,balaperidone,,O=c1[nH]c2ccccc2c(=O)n1CCN1C[C@@H]2C[C@H](c3ccc(F)cc3)[C@@H]2C1,,,BBB+,"InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)/t15-,18+,19+/m0/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6766,zinc403682,diphenyl-[(2r)-piperidin-2-yl]methanol,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCCN1,6951230.0,,BBB+,"InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2/t17-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6767,zinc17354679,"diphenyl-[(1s,2s)-2-pyridin-4-ylcyclopropyl]methanol",OC(c1ccccc1)(c1ccccc1)[C@H]1C[C@@H]1c1ccncc1,92533340.0,,BBB+,"InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2/t19-,20+/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6768,zinc102036582,2-[4-[(3e)-3-(2-chloro-6h-benzo[c][1]benzoxepin-11-ylidene)propyl]piperazin-1-yl]ethanol,OCCN1CCN(CC/C=C2\c3ccccc3COc3ccc(Cl)cc32)CC1,5475904.0,,BBB+,"InChI=1S/C23H27ClN2O2/c24-19-7-8-23-22(16-19)21(20-5-2-1-4-18(20)17-28-23)6-3-9-25-10-12-26(13-11-25)14-15-27/h1-2,4-8,16,27H,3,9-15,17H2/b21-6+",,R24|,training,,1,2208
+B3DB_classification_6769,unii-1o8a15g935 component bjwapforupuxrj-gosisdbhsa-n,2-[4-[3-[(9r)-6-fluoro-2-(trifluoromethyl)-9h-thioxanthen-9-yl]propyl]piperazin-1-yl]ethanol,OCCN1CCN(CCC[C@@H]2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1,76960128.0,,BBB+,"InChI=1S/C23H26F4N2OS/c24-17-4-5-19-18(2-1-7-28-8-10-29(11-9-28)12-13-30)20-14-16(23(25,26)27)3-6-21(20)31-22(19)15-17/h3-6,14-15,18,30H,1-2,7-13H2/t18-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6770,chembl105013,"2-[4-[(1s,3r)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1h-inden-1-yl]piperazin-1-yl]ethanol",OCCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1,6917689.0,,BBB+,"InChI=1S/C22H24F4N2O/c23-17-4-1-15(2-5-17)19-14-21(28-9-7-27(8-10-28)11-12-29)20-13-16(22(24,25)26)3-6-18(19)20/h1-6,13,19,21,29H,7-12,14H2/t19-,21+/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6771,zinc22463019,2-[2-[2-[4-[(r)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol,OCCOCCOCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,76957801.0,,BBB+,"InChI=1S/C23H31ClN2O3/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27/h1-9,23,27H,10-19H2/t23-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6775,,,ON1CC(NCC2CC2)=Nc2ccc(Cl)cc2[C@@H]1c1ccccc1,,,BBB+,"InChI=1S/C19H20ClN3O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)23(24)12-18(22-17)21-11-13-6-7-13/h1-5,8-10,13,19,24H,6-7,11-12H2,(H,21,22)/t19-/m0/s1",,R24|,training,,1,2208
+B3DB_classification_6778,unii-68t333a22u,"(1r)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1h-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol",O[C@H](CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1,76966634.0,,BBB+,"InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2/t27-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6789,levoxadrol,"(2r)-2-[(4r)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine",c1ccc(C2(c3ccccc3)OC[C@@H]([C@H]3CCCCN3)O2)cc1,14208378.0,,BBB+,"InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19+/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6795,quinupramine,"11-[(3s)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dihydrobenzo[b][1]benzazepine",c1ccc2c(c1)CCc1ccccc1N2[C@@H]1CN2CCC1CC2,13255123.0,,BBB+,"InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2/t21-/m1/s1",,R24|R27|R30|,training,,1,2208
+B3DB_classification_6796,(r)-mequitazine,10-[[(3r)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine,c1ccc2c(c1)Sc1ccccc1N2C[C@H]1CN2CCC1CC2,3246605.0,,BBB+,"InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/t16-/m1/s1",,R24|,training,,1,2208
+B3DB_classification_6803,etomidate,ethyl 3-[(1r)-1-phenylethyl]imidazole-4-carboxylate,CCOC(=O)c1cncn1[C@H](C)c1ccccc1,667484.0,,BBB+,"InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1",,R26|R27|R30|,training,,1,2208
+B3DB_classification_6805,carbinoxamine,"2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-n,n-dimethylethanamine",CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,2564.0,,BBB+,"InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3",,R26|,training,,1,2208
+B3DB_classification_6811,duloxetine,(3r)-n-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine,CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1,10334821.0,,BBB+,"InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m1/s1",,R26|R27|R30|,training,,1,2208
+B3DB_classification_6812,dexmethylphenidate,methyl (2r)-2-phenyl-2-[(2r)-piperidin-2-yl]acetate,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1,154101.0,,BBB+,"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/t12-,13-/m1/s1",,R26|R37|,training,,1,2208
+B3DB_classification_6817,"10,11-dihydrocarbamazepine","5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide",NC(=O)N1c2ccccc2CCc2ccccc21,19099.0,,BBB+,"InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18)",,R26|,training,,1,2208
+B3DB_classification_6818,dichloroacetate,"2,2-dichloroacetic acid",O=C(O)C(Cl)Cl,6597.0,,BBB+,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",,R26|,training,,1,2208
+B3DB_classification_6823,mw01-5-188wh,"4,6-diphenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine",c1ccc(-c2cc(-c3ccccc3)c(N3CCN(c4ncccn4)CC3)nn2)cc1,23628246.0,,BBB+,"InChI=1S/C24H22N6/c1-3-8-19(9-4-1)21-18-22(20-10-5-2-6-11-20)27-28-23(21)29-14-16-30(17-15-29)24-25-12-7-13-26-24/h1-13,18H,14-17H2",,R26|,training,,1,2208
+B3DB_classification_6854,zinc5651434,"5-[(2s)-butan-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",C=CCC1([C@@H](C)CC)C(=O)NC(=O)NC1=O,76959568.0,,BBB+,"InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)/t7-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_6856,(r)-alpiropride,4-amino-2-methoxy-5-(methylsulfamoyl)-n-[[(2r)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide,C=CCN1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC,76971674.0,,BBB+,"InChI=1S/C17H26N4O4S/c1-4-7-21-8-5-6-12(21)11-20-17(22)13-9-16(26(23,24)19-2)14(18)10-15(13)25-3/h4,9-10,12,19H,1,5-8,11,18H2,2-3H3,(H,20,22)/t12-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_6862,(s)-(-)-oxprenolol,(2s)-1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-ol,C=CCOc1ccccc1OC[C@@H](O)CNC(C)C,198082.0,,BBB+,"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/t13-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_6864,,,C=CC[C@@]1([C@@H](C)CCC)C(=C)NC(O)=NC1=O,,,BBB+,"InChI=1S/C13H20N2O2/c1-5-7-9(3)13(8-6-2)10(4)14-12(17)15-11(13)16/h6,9H,2,4-5,7-8H2,1,3H3,(H2,14,15,16,17)/t9-,13+/m0/s1",,R27|,training,,1,2208
+B3DB_classification_6865,zinc1530929,"(5s)-5-[(2s)-hex-3-yn-2-yl]-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",C=CC[C@]1([C@@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O,51380899.0,,BBB+,"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)/t10-,14-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_6874,fursultiamine,,CC(=C(CCO)SSC[C@H]1CCCO1)N(C=O)Cc1cnc(C)nc1N,,,BBB+,"InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/t15-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_6885,pidolacetamol,(4-acetamidophenyl) (2r)-5-oxopyrrolidine-2-carboxylate,CC(=O)Nc1ccc(OC(=O)[C@H]2CCC(=O)N2)cc1,13938202.0,,BBB+,"InChI=1S/C13H14N2O4/c1-8(16)14-9-2-4-10(5-3-9)19-13(18)11-6-7-12(17)15-11/h2-5,11H,6-7H2,1H3,(H,14,16)(H,15,17)/t11-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_6886,n-[4-[(1s)-1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]acetamide,n-[4-[(1s)-1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]acetamide,CC(=O)Nc1ccc([C@H](O)CNC(C)C)cc1,95520922.0,,BBB+,"InChI=1S/C13H20N2O2/c1-9(2)14-8-13(17)11-4-6-12(7-5-11)15-10(3)16/h4-7,9,13-14,17H,8H2,1-3H3,(H,15,16)/t13-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_6887,acetanilide,n-phenylacetamide,CC(=O)Nc1ccccc1,904.0,,BBB+,"InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)",,R27|,training,,1,2208
+B3DB_classification_6915,phacetoperane,[(s)-phenyl-[(2r)-piperidin-2-yl]methyl] acetate,CC(=O)O[C@@H](c1ccccc1)[C@H]1CCCCN1,92170116.0,,BBB+,"InChI=1S/C14H19NO2/c1-11(16)17-14(12-7-3-2-4-8-12)13-9-5-6-10-15-13/h2-4,7-8,13-15H,5-6,9-10H2,1H3/t13-,14+/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_6924,o-acetylcarnitinium,[(2r)-2-acetyloxy-3-carboxypropyl]-trimethylazanium,CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,439756.0,,BBB-,"InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_6948,cetophenicol (cetofenicol),"n-[(1s,2r)-1-(4-acetylphenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide",CC(=O)c1ccc([C@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1,92167448.0,,BBB+,"InChI=1S/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20)/t10-,11+/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_6949,fexofenadine,2-[4-[(1r)-1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid,CC(C)(C(=O)O)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,9870655.0,,BBB-,"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)/t29-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_6952,unii-f4er8z6q3u component ftjlktblzoulcl-gosisdbhsa-n,"[(3r)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] 2,2-dimethylpropanoate",CC(C)(C)C(=O)O[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,76972590.0,,BBB+,"InChI=1S/C20H19ClN2O3/c1-20(2,3)19(25)26-18-17(24)22-15-10-9-13(21)11-14(15)16(23-18)12-7-5-4-6-8-12/h4-11,18H,1-3H3,(H,22,24)/t18-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_6959,(+)-terbutaline,"5-[(1s)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol",CC(C)(C)NC[C@@H](O)c1cc(O)cc(O)c1,11354816.0,,BBB+,"InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/t11-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_6960,5-[(1s)-2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzoic acid,5-[(1s)-2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzoic acid,CC(C)(C)NC[C@@H](O)c1ccc(O)c(C(=O)O)c1,141092574.0,,BBB+,"InChI=1S/C13H19NO4/c1-13(2,3)14-7-11(16)8-4-5-10(15)9(6-8)12(17)18/h4-6,11,14-16H,7H2,1-3H3,(H,17,18)/t11-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_6961,nsc-355078,6-[(1r)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol,CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)n1,3246659.0,,BBB+,"InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3/t11-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_6962,nadolol,"(2s,3r)-5-[(2s)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol",CC(C)(C)NC[C@H](O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2,179658.0,,BBB-,"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/t12-,14-,15+/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_6963,carbuterol,[5-[(1r)-2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]urea,CC(C)(C)NC[C@H](O)c1ccc(O)c(NC(N)=O)c1,14519559.0,,BBB-,"InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)/t11-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_6965,stiripentol,"(3r)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol",CC(C)(C)[C@H](O)C=Cc1ccc2c(c1)OCO2,76963434.0,,BBB+,"InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/t13-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_6967,chembl351286,2-[4-(2-benzamidoethyl)phenoxy]-2-methylpropanoic acid,CC(C)(Oc1ccc(CCNC(=O)c2ccccc2)cc1)C(=O)O,44377664.0,,BBB+,"InChI=1S/C19H21NO4/c1-19(2,18(22)23)24-16-10-8-14(9-11-16)12-13-20-17(21)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,20,21)(H,22,23)",,R27|,training,,1,2208
+B3DB_classification_6969,unii-99h2e0y9oa,"2-[4-[(1s)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanoic acid",CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)O,6603766.0,,BBB+,"InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/t10-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_6979,pregabalin,(3r)-3-(aminomethyl)-5-methylhexanoic acid,CC(C)C[C@@H](CN)CC(=O)O,125889.0,,BBB+,"InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_6982,gramicidin-j2,,CC(C)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)Cc1ccccc1)C(C)C,,,BBB-,"InChI=1S/C35H58N8O6/c1-22(2)19-26(38)31(45)40-27(13-8-16-36)32(46)42-30(23(3)4)34(48)41-28(14-9-17-37)35(49)43-18-10-15-29(43)33(47)39-25(21-44)20-24-11-6-5-7-12-24/h5-7,11-12,21-23,25-30H,8-10,13-20,36-38H2,1-4H3,(H,39,47)(H,40,45)(H,41,48)(H,42,46)/t25-,26-,27-,28-,29-,30+/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_6984,,,CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1cccnc1)C(C)C,,,BBB+,"InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)14-12-21(20(22)25,18-9-6-5-7-10-18)19-11-8-13-23-15-19/h5-11,13,15-17H,12,14H2,1-4H3,(H2,22,25)/t21-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_6985,(s)-orciprenaline,"5-[(1s)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol",CC(C)NC[C@@H](O)c1cc(O)cc(O)c1,25271693.0,,BBB+,"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_6987,s-(-)-bisoprolol,(2s)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol,CC(C)NC[C@H](O)COc1ccc(COCCOC(C)C)cc1,10892731.0,,BBB+,"InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/t17-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_6988,,,CC(C)NC[C@H](O)COc1cccc(NS(C)(=O)=O)c1,,,BBB+,"InChI=1S/C13H22N2O4S/c1-10(2)14-8-12(16)9-19-13-6-4-5-11(7-13)15-20(3,17)18/h4-7,10,12,14-16H,8-9H2,1-3H3/t12-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_6989,,,CC(C)N[C@@H](C)[C@@H](O)c1cccc2ccccc12,,,BBB+,"InChI=1S/C16H21NO/c1-11(2)17-12(3)16(18)15-10-6-8-13-7-4-5-9-14(13)15/h4-12,16-18H,1-3H3/t12-,16+/m0/s1",,R27|,training,,1,2208
+B3DB_classification_6990,,,CC(C)N[C@@H](O)c1ccc(O)c(O)c1,,,BBB+,"InChI=1S/C10H15NO3/c1-6(2)11-10(14)7-3-4-8(12)9(13)5-7/h3-6,10-14H,1-2H3/t10-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_6994,schembl19680107,"[(1r,5r)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] (2r)-3-hydroxy-2-phenylpropanoate",CC(C)[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,92144415.0,,BBB-,"InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17-,18?,19+,21?/m1/s1",,R27|,training,,1,2208
+B3DB_classification_6998,zinc256873410,"[(2s,4r)-4-carbamoyloxy-3-methylpentan-2-yl] carbamate",CC([C@H](C)OC(N)=O)[C@@H](C)OC(N)=O,124937571.0,,BBB+,"InChI=1S/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12)/t4?,5-,6+",,R27|R30|,training,,1,2208
+B3DB_classification_7046,,,CC1=NNC2=CN=C(c3ccccc3Cl)c3cc(Cl)ccc3N21,,,BBB+,"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/h2-9,22H,1H3",,R27|,training,,1,2208
+B3DB_classification_7050,,,CCC(=O)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,,,BBB+,"InChI=1S/C12H10Cl2O5/c1-2-7(15)12(18)6-3-4-8(11(14)10(6)13)19-5-9(16)17/h3-4H,2,5H2,1H3,(H,16,17)",,R27|,training,,1,2208
+B3DB_classification_7051,isomethadone,"(5s)-6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one",CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,33552.0,,BBB+,"InChI=1S/C21H27NO/c1-5-20(23)21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7058,unii-sfj709wu1x,"[(2r,3r)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate",CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,6093219.0,,BBB+,"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",,R27|R30|,training,,1,2208
+B3DB_classification_7065,meprodine,"[(3s,4s)-3-ethyl-1-methyl-4-phenylpiperidin-4-yl] propanoate",CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@@H]1CC,20055421.0,,BBB+,"InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7083,,,CCCC(=O)[C@]1(c2ccccc2)CCC=C[C@@H]1N(C)C,,,BBB+,"InChI=1S/C18H25NO/c1-4-10-17(20)18(15-11-6-5-7-12-15)14-9-8-13-16(18)19(2)3/h5-8,11-13,16H,4,9-10,14H2,1-3H3/t16-,18-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7096,(r)-ibutilide,n-[4-[(1r)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide,CCCCCCCN(CC)CCC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1,21149973.0,,BBB+,"InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3/t20-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7101,zinc1692922,[(2s)-2-(carbamoyloxymethyl)-2-methylpentyl] n-butylcarbamate,CCCCNC(=O)OC[C@@](C)(CCC)COC(N)=O,76965347.0,,BBB+,"InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)/t13-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7103,febarbamate,"[(2r)-1-butoxy-3-[(5s)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate",CCCCOC[C@@H](CN1C(=O)NC(=O)[C@](CC)(c2ccccc2)C1=O)OC(N)=O,9978608.0,,BBB+,"InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)/t15-,20+/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7104,zinc255974135,"[(2s)-1-butoxy-3-[3-[(2r)-3-butoxy-2-carbamoyloxypropyl]-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate",CCCCOC[C@H](CN1C(=O)N(C[C@H](COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O,76959544.0,,BBB+,"InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)/t21-,22+,28?",,R27|R30|,training,,1,2208
+B3DB_classification_7110,"[(1r,2r,4s,5r)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2r)-3-hydroxy-2-phenylpropanoate","[(1r,2r,4s,5r)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2r)-3-hydroxy-2-phenylpropanoate",CCCC[N+]1(C)[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12,98044891.0,,BBB-,"InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15?,16-,17+,18+,19-,20+,22?/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7116,unii-74ofm9lk2g,propyl 3-[(1r)-1-phenylethyl]imidazole-4-carboxylate,CCCOC(=O)c1cncn1[C@H](C)c1ccccc1,6993762.0,,BBB+,"InChI=1S/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3/t12-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7117,unii-b3bw33mufm,"(2s,3as,7as)-1-[(2r)-2-[[(2r)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid",CCC[C@@H](N[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,14046118.0,,BBB+,"InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13+,14-,15+,16+/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7132,(r)-rivastigmine,[3-[(1r)-1-(dimethylamino)ethyl]phenyl] n-ethyl-n-methylcarbamate,CCN(C)C(=O)Oc1cccc([C@@H](C)N(C)C)c1,12133267.0,,BBB+,"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-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7136,(r)-celiprolol,"3-[3-acetyl-4-[(2r)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea",CCN(CC)C(=O)Nc1ccc(OC[C@H](O)CNC(C)(C)C)c(C(C)=O)c1,3079418.0,,BBB-,"InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)/t16-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7141,(r)-oxybutynin,4-(diethylamino)but-2-ynyl (2r)-2-cyclohexyl-2-hydroxy-2-phenylacetate,CCN(CC)CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1,6098167.0,,BBB+,"InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7145,"3-(diethylamino)propyl (1r,2s,4r)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate","3-(diethylamino)propyl (1r,2s,4r)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate",CCN(CC)CCCOC(=O)[C@@]1(c2ccccc2)C[C@@H]2CC[C@@H]1C2,98071279.0,,BBB+,"InChI=1S/C21H31NO2/c1-3-22(4-2)13-8-14-24-20(23)21(18-9-6-5-7-10-18)16-17-11-12-19(21)15-17/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3/t17-,19-,21-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7148,(s)-phenglutarimide,"(3s)-3-[2-(diethylamino)ethyl]-3-phenylpiperidine-2,6-dione",CCN(CC)CC[C@]1(c2ccccc2)CCC(=O)NC1=O,13867124.0,,BBB+,"InChI=1S/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)/t17-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7150,(r)-diethylpropion,(2r)-2-(diethylamino)-1-phenylpropan-1-one,CCN(CC)[C@H](C)C(=O)c1ccccc1,2201750.0,,BBB+,"InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7152,ncgc00016617-01,"4-[ethyl-[(2s)-1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate",CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H](C)Cc1ccc(OC)cc1,6604311.0,,BBB+,"InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3/t19-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7155,chembl25547,"3-bromo-n-[[(2r)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide",CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,51768.0,,BBB+,"InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7158,zinc3203071,n-[[(3r)-1-ethylpyrrolidin-3-yl]methyl]-2-methoxy-5-sulfamoylbenzamide,CCN1CC[C@H](CNC(=O)c2cc(S(N)(=O)=O)ccc2OC)C1,40459146.0,,BBB+,"InChI=1S/C15H23N3O4S/c1-3-18-7-6-11(10-18)9-17-15(19)13-8-12(23(16,20)21)4-5-14(13)22-2/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7161,(2r)-n-ethyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine,(2r)-n-ethyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine,CCNC[C@H](C)c1cccc(C(F)(F)F)c1,14205575.0,,BBB+,"InChI=1S/C12H16F3N/c1-3-16-8-9(2)10-5-4-6-11(7-10)12(13,14)15/h4-7,9,16H,3,8H2,1-2H3/t9-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7162,unii-d9741c38xi,3-[(1r)-2-(ethylamino)-1-hydroxyethyl]phenol,CCNC[C@H](O)c1cccc(O)c1,1715117.0,,BBB-,"InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3/t10-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7177,,,CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21,,,BBB+,"InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20+,21+/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7178,smr000550494,"(2s,3as,6as)-1-[(2r)-2-[[(2r)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2h-cyclopenta[b]pyrrole-2-carboxylic acid",CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,13216871.0,,BBB+,"InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17+,18-,19+,20+/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7179,zinc11615961,"(4s,7r)-7-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid",CCOC(=O)[C@H](CCc1ccccc1)N[C@@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,122173003.0,,BBB+,"InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18+,19+/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7185,(s)-tamsulosin,5-[(2s)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide,CCOc1ccccc1OCCN[C@@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1,60147.0,,BBB+,"InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7188,n-[(r)-2-phenylbutanoyl]urea,(2r)-n-carbamoyl-2-phenylbutanamide,CC[C@@H](C(=O)NC(N)=O)c1ccccc1,12309788.0,,BBB+,"InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)/t9-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7189,"benzeneaceticacid, 4-(1,3-dihydro-1-oxo-2h-isoindol-2-yl)-a-ethyl-",(2r)-2-[4-(3-oxo-1h-isoindol-2-yl)phenyl]butanoic acid,CC[C@@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,189556.0,,BBB+,"InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)/t15-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7192,gramicidin-s-3,,CC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](CC)NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CC(C)C)C(=O)N[C@H](C=O)CCCN,,,BBB-,"InChI=1S/C58H90N12O10/c1-7-42(51(73)62-40(35-71)23-15-27-59)63-55(77)48-25-18-30-70(48)58(80)47(34-39-21-13-10-14-22-39)68-54(76)45(32-37(5)6)66-53(75)44(24-16-28-60)65-52(74)43(8-2)64-56(78)49-26-17-29-69(49)57(79)46(33-38-19-11-9-12-20-38)67-50(72)41(61)31-36(3)4/h9-14,19-22,35-37,40-49H,7-8,15-18,23-34,59-61H2,1-6H3,(H,62,73)(H,63,77)(H,64,78)(H,65,74)(H,66,75)(H,67,72)(H,68,76)/t40-,41+,42+,43+,44+,45+,46+,47+,48+,49+/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7193,"acetylmethadol (levacetylmethadol, alphacetylmethadol, betacetylmethadol )","[(3r,6s)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate",CC[C@@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,201445.0,,BBB+,"InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22+/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7197,,,CC[C@@H]1C[C@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C[C@H](C)[N+]12CCCC2,,,BBB-,"InChI=1S/C26H34NO3/c1-3-23-19-24(18-20(2)27(23)16-10-11-17-27)30-25(28)26(29,21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-15,20,23-24,29H,3,10-11,16-19H2,1-2H3/q+1/t20-,23+,24+/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7201,hydroxyphenamate (oxyfenamate),[(2s)-2-hydroxy-2-phenylbutyl] carbamate,CC[C@@](O)(COC(N)=O)c1ccccc1,76967564.0,,BBB+,"InChI=1S/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)/t11-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7202,(+)-ethosuximide,"(3s)-3-ethyl-3-methylpyrrolidine-2,5-dione",CC[C@@]1(C)CC(=O)NC1=O,10630591.0,,BBB+,"InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7206,(s)-aminoglutethimide,"(3s)-3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione",CC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O,1548995.0,,BBB+,"InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7214,schembl122122,"5-[(2s)-butan-2-yl]-5-ethyl-1,3-diazinane-2,4,6-trione",CC[C@H](C)C1(CC)C(=O)NC(=O)NC1=O,29010899.0,,BBB+,"InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)/t6-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7215,capuride,"(2r,3s)-n-carbamoyl-2-ethyl-3-methylpentanamide",CC[C@H](C)[C@@H](CC)C(=O)NC(N)=O,25134182.0,,BBB+,"InChI=1S/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13)/t6-,7+/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7216,"(2r,3s)-2-ethyl-3-methylpentanamide","(2r,3s)-2-ethyl-3-methylpentanamide",CC[C@H](C)[C@@H](CC)C(N)=O,10313196.0,,BBB+,"InChI=1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)/t6-,7+/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7217,nisobamate,"[(2s,3s)-2-(carbamoyloxymethyl)-2,3-dimethylpentyl] n-propan-2-ylcarbamate",CC[C@H](C)[C@@](C)(COC(N)=O)COC(=O)NC(C)C,76968208.0,,BBB+,"InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)/t10-,13-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7222,(r)-phenprocoumon,4-hydroxy-3-[(1r)-1-phenylpropyl]chromen-2-one,CC[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O,54681545.0,,BBB+,"InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3/t13-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7223,fenimide,"(3r,4r)-4-ethyl-3-methyl-3-phenylpyrrolidine-2,5-dione",CC[C@H]1C(=O)NC(=O)[C@@]1(C)c1ccccc1,92136242.0,,BBB+,"InChI=1S/C13H15NO2/c1-3-10-11(15)14-12(16)13(10,2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,14,15,16)/t10-,13-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7238,(r)-meptazinol,3-[(3r)-3-ethyl-1-methylazepan-3-yl]phenol,CC[C@]1(c2cccc(O)c2)CCCCN(C)C1,6604418.0,,BBB+,"InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3/t15-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7239,unii-o83b33q2lt,"(5s)-1-benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione",CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O,2248720.0,,BBB+,"InChI=1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25)/t19-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7240,(+)-mephobarbitol,"(5s)-5-ethyl-1-methyl-5-phenyl-1,3-diazinane-2,4,6-trione",CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,6451435.0,,BBB+,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)/t13-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7241,(r)-glutethimide,"(3r)-3-ethyl-3-phenylpiperidine-2,6-dione",CC[C@]1(c2ccccc2)CCC(=O)NC1=O,9837324.0,,BBB+,"InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)/t13-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7242,mephenytoin,"(5r)-5-ethyl-3-methyl-5-phenylimidazolidine-2,4-dione",CC[C@]1(c2ccccc2)NC(=O)N(C)C1=O,119127.0,,BBB+,"InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)/t12-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7243,unii-h0x939rx9w component anpjdcdlxknsps-gfccvegcsa-n,"(3r)-3-ethyl-3-phenylpiperazine-2,6-dione",CC[C@]1(c2ccccc2)NCC(=O)NC1=O,76969356.0,,BBB+,"InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)11(16)14-10(15)8-13-12/h3-7,13H,2,8H2,1H3,(H,14,15,16)/t12-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7244,etoxadrol,"(2r)-2-[(2s,4s)-2-ethyl-2-phenyl-1,3-dioxolan-4-yl]piperidine",CC[C@]1(c2ccccc2)OC[C@H]([C@H]2CCCCN2)O1,56676249.0,,BBB+,"InChI=1S/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3/t14-,15-,16+/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7245,,,CC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12,,,BBB-,"InChI=1S/C19H26NO4/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3/q+1/t13-,14-,15+,16+,17+,18-,20?/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7248,brifentanil,"n-[(3r,4r)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl]-n-(2-fluorophenyl)-2-methoxyacetamide",CCn1nnn(CCN2CC[C@@H](N(C(=O)COC)c3ccccc3F)[C@H](C)C2)c1=O,6328521.0,,BBB+,"InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/t15-,17-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7250,avizafone,"(2r)-2,6-diamino-n-[2-(2-benzoyl-4-chloro-n-methylanilino)-2-oxoethyl]hexanamide",CN(C(=O)CNC(=O)[C@H](N)CCCCN)c1ccc(Cl)cc1C(=O)c1ccccc1,124399903.0,,BBB+,"InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7253,,,CN(C)CCC[C@@H]1c2ccccc2COc2ccccc21,,,BBB+,"InChI=1S/C19H23NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3/t17-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7254,,,CN(C)CCN(c1ccc(Cl)cc1)c1ccccn1,,,BBB+,"InChI=1S/C15H18ClN3/c1-18(2)11-12-19(15-5-3-4-10-17-15)14-8-6-13(16)7-9-14/h3-10H,11-12H2,1-2H3",,R27|,training,,1,2208
+B3DB_classification_7255,thiazesim (tiazesim),"(2r)-5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one",CN(C)CCN1C(=O)C[C@H](c2ccccc2)Sc2ccccc21,10947376.0,,BBB+,"InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3/t18-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7256,chlorphenoxamine,"2-[(1s)-1-(4-chlorophenyl)-1-phenylethoxy]-n,n-dimethylethanamine",CN(C)CCO[C@@](C)(c1ccccc1)c1ccc(Cl)cc1,38988830.0,,BBB+,"InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3/t18-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7258,(?)-pheniramine,"(3r)-n,n-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine",CN(C)CC[C@H](c1ccccc1)c1ccccn1,920230.0,,BBB+,"InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3/t15-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7280,methsuximide (mesuximide),"(3r)-1,3-dimethyl-3-phenylpyrrolidine-2,5-dione",CN1C(=O)C[C@](C)(c2ccccc2)C1=O,25271978.0,,BBB+,"InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3/t12-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7281,(s)-hexobarbital,"(5s)-5-(cyclohexen-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione",CN1C(=O)NC(=O)[C@](C)(C2=CCCCC2)C1=O,7036944.0,,BBB+,"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)/t12-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7282,chembl400001,"(3r)-7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3h-1,4-benzodiazepin-2-one",CN1C(=O)[C@@H](O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21,44445700.0,,BBB+,"InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3/t15-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7283,lornoxicam,"6-chloro-4-hydroxy-2-methyl-1,1-dioxo-n-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide",CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,54690031.0,,BBB+,"InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)",,R27|,training,,1,2208
+B3DB_classification_7284,cn1s(c2=c(c=c1c(=o)nc1=nc=cc=c1)sc=c2)(=o)=o,"2-methyl-1,1-dioxo-n-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide",CN1C(C(=O)Nc2ccccn2)=Cc2sccc2S1(=O)=O,140997229.0,,BBB+,"InChI=1S/C13H11N3O3S2/c1-16-9(13(17)15-12-4-2-3-6-14-12)8-10-11(5-7-20-10)21(16,18)19/h2-8H,1H3,(H,14,15,17)",,R27|,training,,1,2208
+B3DB_classification_7285,sudoxicam,"4-hydroxy-2-methyl-1,1-dioxo-n-(1,3-thiazol-2-yl)-1lambda6,2-benzothiazine-3-carboxamide",CN1C(C(=O)Nc2nccs2)=C(O)c2ccccc2S1(=O)=O,54682951.0,,BBB+,"InChI=1S/C13H11N3O4S2/c1-16-10(12(18)15-13-14-6-7-21-13)11(17)8-4-2-3-5-9(8)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)",,R27|,training,,1,2208
+B3DB_classification_7299,dimelazine,"10-[[(3s)-1,3-dimethylpyrrolidin-3-yl]methyl]phenothiazine",CN1CC[C@](C)(CN2c3ccccc3Sc3ccccc32)C1,76967145.0,,BBB+,"InChI=1S/C19H22N2S/c1-19(11-12-20(2)13-19)14-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3/t19-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7307,losindole,"(3ar,4r,9as)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole",CN1C[C@H]2Cc3ccc(Cl)cc3[C@@H](c3ccccc3)[C@H]2C1,73951951.0,,BBB+,"InChI=1S/C19H20ClN/c1-21-11-15-9-14-7-8-16(20)10-17(14)19(18(15)12-21)13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11-12H2,1H3/t15-,18+,19-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7308,,,CN1[C@@H]2CC[C@@H]1CC(OC(=O)c1cn(C)c3ccccc13)C2,,,BBB+,"InChI=1S/C18H22N2O2/c1-19-11-16(15-5-3-4-6-17(15)19)18(21)22-14-9-12-7-8-13(10-14)20(12)2/h3-6,11-14H,7-10H2,1-2H3/t12-,13-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7310,zinc100268098,"[(1r,2s,4s,5s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2r)-3-hydroxy-2-phenylpropanoate",CN1[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12,49868370.0,,BBB+,"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",,R27|,training,,1,2208
+B3DB_classification_7311,atropine (hyoscyamine),"[(1s,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2r)-3-hydroxy-2-phenylpropanoate",CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,6921704.0,,BBB+,"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-,16-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7312,atromepine,,CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@](C)(CO)c1ccccc1)C2,,,BBB+,"InChI=1S/C18H25NO3/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,20H,8-12H2,1-2H3/t14-,15-,18-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7313,homatropine,"[(1s,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2r)-2-hydroxy-2-phenylacetate",CN1[C@H]2CC[C@H]1CC(OC(=O)[C@H](O)c1ccccc1)C2,6931188.0,,BBB+,"InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13-,15+/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7314,,,CN1c2ccccc2N(CCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,,,BBB+,"InChI=1S/C20H23ClN2O4S/c1-22-16-8-5-6-9-17(16)23(13-7-3-2-4-10-20(24)25)18-12-11-15(21)14-19(18)28(22,26)27/h5-6,8-9,11-12,14H,2-4,7,10,13H2,1H3,(H,24,25)",,R27|,training,,1,2208
+B3DB_classification_7315,zinc1846165,"7-[[(11r)-3-chloro-6-methyl-5,5-dioxo-11h-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid",CN1c2ccccc2[C@@H](NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,11640679.0,,BBB+,"InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)/t21-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7318,zinc1999272,"3-[(1r)-3,3-dimethyl-1-phenyl-2-benzothiophen-1-yl]-n-methylpropan-1-amine",CNCCC[C@]1(c2ccccc2)SC(C)(C)c2ccccc21,76965672.0,,BBB+,"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/t20-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7319,nisoxetine,(3r)-3-(2-methoxyphenoxy)-n-methyl-3-phenylpropan-1-amine,CNCC[C@@H](Oc1ccccc1OC)c1ccccc1,10107248.0,,BBB+,"InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3/t15-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7321,cns(=o)(=o)ccc=1c=c2c=c(nc2=cc=1)c1ccn(cc1)c,n-methyl-2-[2-(1-methylpiperidin-4-yl)-1h-indol-5-yl]ethanesulfonamide,CNS(=O)(=O)CCc1ccc2[nH]c(C3CCN(C)CC3)cc2c1,153888351.0,,BBB+,"InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-16-15(11-13)12-17(19-16)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3",,R27|,training,,1,2208
+B3DB_classification_7328,zinc3604299,(2r)-1-(4-methoxyphenyl)-2-(methylamino)propan-1-one,CN[C@H](C)C(=O)c1ccc(OC)cc1,51396620.0,,BBB-,"InChI=1S/C11H15NO2/c1-8(12-2)11(13)9-4-6-10(14-3)7-5-9/h4-8,12H,1-3H3/t8-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7329,hydroxyephedrine,"4-[(1r,2r)-1-hydroxy-2-(methylamino)propyl]phenol",CN[C@H](C)[C@H](O)c1ccc(O)cc1,688010.0,,BBB-,"InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3/t7-,10+/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7334,nemonapride,"n-[(2r,3s)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide",CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@@H]2C)cc1Cl,12861962.0,,BBB+,"InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18+/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7358,methyl (s)-phenyl[(r)-piperidin-2-yl]acetate,methyl (2s)-2-phenyl-2-[(2r)-piperidin-2-yl]acetate,COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1,6101852.0,,BBB+,"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/t12-,13+/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7361,methyl (r)-phenyl[(s)-piperidin-2-yl]acetate,methyl (2r)-2-phenyl-2-[(2s)-piperidin-2-yl]acetate,COC(=O)[C@H](c1ccccc1)[C@@H]1CCCCN1,3040629.0,,BBB+,"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/t12-,13+/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7375,zinc601234,"(2r)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine",COC[C@H]1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1C,76957716.0,,BBB+,"InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3/t13-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7378,,,COP(=O)(C[C@H](c1ccc(Cl)cc1)P(=O)(OC)OC)OC,,,BBB+,"InChI=1S/C12H19ClO6P2/c1-16-20(14,17-2)9-12(21(15,18-3)19-4)10-5-7-11(13)8-6-10/h5-8,12H,9H2,1-4H3/t12-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7410,"(3r)-2-[(2r)-2-[[(1r)-1-carboxy-3-phenylpropyl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-3-carboxylic acid","(3r)-2-[(2r)-2-[[(1r)-1-carboxy-3-phenylpropyl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-3-carboxylic acid",COc1cc2c(cc1OC)CN(C(=O)[C@@H](C)N[C@H](CCc1ccccc1)C(=O)O)[C@@H](C(=O)O)C2,133688799.0,,BBB-,"InChI=1S/C25H30N2O7/c1-15(26-19(24(29)30)10-9-16-7-5-4-6-8-16)23(28)27-14-18-13-22(34-3)21(33-2)12-17(18)11-20(27)25(31)32/h4-8,12-13,15,19-20,26H,9-11,14H2,1-3H3,(H,29,30)(H,31,32)/t15-,19-,20-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7418,(r)-gallopamil,"(2r)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile",COc1ccc(CCN(C)CCC[C@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,12883723.0,,BBB+,"InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3/t28-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7422,l-(cis)-diltiazem,"[(2r,3r)-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)cc1,198107.0,,BBB-,"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+/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7424,oxyridazine,2-methoxy-10-[2-[(2r)-1-methylpiperidin-2-yl]ethyl]phenothiazine,COc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2,3246544.0,,BBB+,"InChI=1S/C21H26N2OS/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",,R27|R30|,training,,1,2208
+B3DB_classification_7425,meprotixol,(9s)-9-[3-(dimethylamino)propyl]-2-methoxythioxanthen-9-ol,COc1ccc2c(c1)[C@](O)(CCCN(C)C)c1ccccc1S2,76968632.0,,BBB+,"InChI=1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3/t19-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7441,"3-[[(1s,2s)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one","3-[[(1s,2s)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one",COc1cccc(C(=O)CCN[C@@H](C)[C@@H](O)c2ccccc2)c1,203365.0,,BBB+,"InChI=1S/C19H23NO3/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2/h3-10,13-14,19-20,22H,11-12H2,1-2H3/t14-,19+/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7442,chembl1927026,(2s)-1-(3-methoxyphenyl)propan-2-amine,COc1cccc(C[C@H](C)N)c1,40578307.0,,BBB+,"InChI=1S/C10H15NO/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7-8H,6,11H2,1-2H3/t8-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7451,umespirone,,COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H](C2=O)C3(C)C)CC1,,,BBB+,"InChI=1S/C28H40N4O5/c1-27(2,3)32-25(35)21-23(33)31(24(34)22(26(32)36)28(21,4)5)14-10-9-13-29-15-17-30(18-16-29)19-11-7-8-12-20(19)37-6/h7-8,11-12,21-22H,9-10,13-18H2,1-6H3/t21-,22+",,R27|R30|,training,,1,2208
+B3DB_classification_7452,,,COc1ccccc1OCCNC[C@@H](O)OCc1cccc2[nH]c3ccccc3c12,,,BBB+,"InChI=1S/C24H26N2O4/c1-28-21-11-4-5-12-22(21)29-14-13-25-15-23(27)30-16-17-7-6-10-20-24(17)18-8-2-3-9-19(18)26-20/h2-12,23,25-27H,13-16H2,1H3/t23-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7453,,,COc1ccccc1OCCNC[C@@H](O)c1ccc(C)cc1S(N)(=O)=O,,,BBB+,"InChI=1S/C18H24N2O5S/c1-13-7-8-14(18(11-13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)/t15-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7455,thiamphenicol (racefenicol),"2,2-dichloro-n-[(1s,2r)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide",CS(=O)(=O)c1ccc([C@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1,12936084.0,,BBB+,"InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10+/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7458,levometiomeprazine,"(2r)-n,n,2-trimethyl-3-(2-methylsulfanylphenothiazin-10-yl)propan-1-amine",CSc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,76966044.0,,BBB+,"InChI=1S/C19H24N2S2/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7459,mecloxamine,"(2s)-2-[(1s)-1-(4-chlorophenyl)-1-phenylethoxy]-n,n-dimethylpropan-1-amine",C[C@@H](CN(C)C)O[C@@](C)(c1ccccc1)c1ccc(Cl)cc1,76959769.0,,BBB-,"InChI=1S/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3/t15-,19-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7461,,,C[C@@H](Cc1ccc(O)cc1)N[C@@H](O)Cc1cc(O)cc(O)c1,,,BBB+,"InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-17(22)9-13-7-15(20)10-16(21)8-13/h2-5,7-8,10-11,17-22H,6,9H2,1H3/t11-,17-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7462,zinc256169910,(2s)-n-benzyl-n-methyl-1-phenylpropan-2-amine oxide,C[C@@H](Cc1ccccc1)[N@@+](C)([O-])Cc1ccccc1,124934827.0,,BBB+,"InChI=1S/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-,18-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7463,zinc33647603,(2r)-2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one,C[C@@H](NC(C)(C)C)C(=O)c1ccc(Cl)cc1,92954503.0,,BBB+,"InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,15H,1-4H3/t9-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7464,bupropion,(2r)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one,C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1,688387.0,,BBB+,"InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7465,cafedrine,"7-[2-[[(1r,2r)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione",C[C@@H](NCCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H](O)c1ccccc1,165656.0,,BBB+,"InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/t12-,15+/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7466,mebanazine,[(1r)-1-phenylethyl]hydrazine,C[C@@H](NN)c1ccccc1,12319530.0,,BBB+,"InChI=1S/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3/t7-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7467,benmoxin,n'-[(1r)-1-phenylethyl]benzohydrazide,C[C@@H](NNC(=O)c1ccccc1)c1ccccc1,11276514.0,,BBB+,"InChI=1S/C15H16N2O/c1-12(13-8-4-2-5-9-13)16-17-15(18)14-10-6-3-7-11-14/h2-12,16H,1H3,(H,17,18)/t12-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7468,unii-588k80pehx component klwgwdotudklkt-secbinfhsa-n,(2r)-n'-hydroxy-2-naphthalen-1-yloxypropanimidamide,C[C@@H](Oc1cccc2ccccc12)C(N)=NO,76968314.0,,BBB+,"InChI=1S/C13H14N2O2/c1-9(13(14)15-16)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3,(H2,14,15)/t9-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7477,"cis-3,4-dimethyl-2-phenylmorpholine","(2s,3r)-3,4-dimethyl-2-phenylmorpholine",C[C@@H]1[C@H](c2ccccc2)OCCN1C,12598291.0,,BBB+,"InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7509,unii-yay699l64p,(2s)-2-[4-(3-fluorophenyl)phenyl]propanoic acid,C[C@H](C(=O)O)c1ccc(-c2cccc(F)c2)cc1,76967121.0,,BBB+,"InChI=1S/C15H13FO2/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(16)9-13/h2-10H,1H3,(H,17,18)/t10-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7510,dexindoprofen,(2s)-2-[4-(3-oxo-1h-isoindol-2-yl)phenyl]propanoic acid,C[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,68700.0,,BBB+,"InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7512,(s)-fenoprofen,(2s)-2-(3-phenoxyphenyl)propanoic acid,C[C@H](C(=O)O)c1cccc(Oc2ccccc2)c1,6604558.0,,BBB+,"InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/t11-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7513,(r)-metamfepramone,(2r)-2-(dimethylamino)-1-phenylpropan-1-one,C[C@H](C(=O)c1ccccc1)N(C)C,638490.0,,BBB+,"InChI=1S/C11H15NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9H,1-3H3/t9-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7514,cathine,"(1s,2s)-2-amino-1-phenylpropan-1-ol",C[C@H](N)[C@@H](O)c1ccccc1,441457.0,,BBB+,"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7515,lopac-r-0758,"4-[2-[[(1s,2s)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol",C[C@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1,688569.0,,BBB+,"InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17+/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7527,zinc40163147,"(3s,11br)-10-chloro-11b-(2-chlorophenyl)-3-methyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one",C[C@H]1CO[C@@]2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12,76961230.0,,BBB+,"InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)/t11-,18-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7528,crilvastatin,,C[C@H]1C[C@H](OC(=O)[C@H]2CCC(=O)N2)CC(C)(C)C1,,,BBB+,"InChI=1S/C14H23NO3/c1-9-6-10(8-14(2,3)7-9)18-13(17)11-4-5-12(16)15-11/h9-11H,4-8H2,1-3H3,(H,15,16)/t9-,10-,11+/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7555,"morpholine, 3-methyl-2-phenyl-, (2s,3r)-","(2s,3r)-3-methyl-2-phenylmorpholine",C[C@H]1NCCO[C@H]1c1ccccc1,10329865.0,,BBB+,"InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7566,zinc31297922,"(3r)-3-methyl-1-(morpholin-4-ylmethyl)-3-phenylpyrrolidine-2,5-dione",C[C@]1(c2ccccc2)CC(=O)N(CN2CCOCC2)C1=O,14454436.0,,BBB+,"InChI=1S/C16H20N2O3/c1-16(13-5-3-2-4-6-13)11-14(19)18(15(16)20)12-17-7-9-21-10-8-17/h2-6H,7-12H2,1H3/t16-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7570,zinc651,"[(2r)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate",C[N+]1(C)CCC[C@@H]1COC(=O)C(O)(c1ccccc1)c1ccccc1,76963540.0,,BBB-,"InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1/t19-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7571,unii-0xq5nt70et,"[(3s)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2s)-2-cyclopentyl-2-hydroxy-2-phenylacetate",C[N+]1(C)CC[C@H](OC(=O)[C@@](O)(c2ccccc2)C2CCCC2)C1,16413919.0,,BBB-,"InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1/t17-,19+/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7572,atropine-oxide,"[(1s,5s)-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl] (2r)-3-hydroxy-2-phenylpropanoate",C[N+]1([O-])[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,3246272.0,,BBB+,"InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14-,15?,16-,18?/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7573,,,Cc1c(N(C)C)c(=N)n(-c2ccccc2)n1C,,,BBB+,"InChI=1S/C13H18N4/c1-10-12(15(2)3)13(14)17(16(10)4)11-8-6-5-7-9-11/h5-9,14H,1-4H3",,R27|,training,,1,2208
+B3DB_classification_7576,,,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)[C@@H]2C)no1,,,BBB+,"InChI=1S/C15H14N2O5S/c1-8-7-12(17-22-8)16-15(19)13-9(2)23(20,21)11-6-4-3-5-10(11)14(13)18/h3-7,9,18H,1-2H3,(H,16,17,19)/t9-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7577,sulfisomidine,"4-amino-n-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide",Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,5343.0,,BBB+,"InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",,R27|,training,,1,2208
+B3DB_classification_7583,unii-g4px8c4hkv,"1-[(3as,6ar)-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea",Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1,667431.0,,BBB+,"InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/t12-,13+",,R27|,training,,1,2208
+B3DB_classification_7584,,,Cc1ccc(S(=O)(=O)NC(=O)N[C@@H]2[C@H]3CC[C@](C)([C@H]2O)C3(C)C)cc1,,,BBB+,"InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)/t13-,14-,15+,18-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7587,chembl222944,"(2r)-2-amino-n-(2,6-dimethylphenyl)propanamide",Cc1cccc(C)c1NC(=O)[C@@H](C)N,3080825.0,,BBB+,"InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/t9-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7588,beloxepin,"(2s,7s)-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]21,21124522.0,,BBB+,"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-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7596,,,Cc1nsc(NS(=O)(=O)c2ccc(N)cc2)c1C,,,BBB+,"InChI=1S/C11H13N3O2S2/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3",,R27|,training,,1,2208
+B3DB_classification_7605,zinc2019839,"7-[3-[[(2s)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione",Cn1c(=O)c2c(ncn2CCCNC[C@@H](O)c2cc(O)cc(O)c2)n(C)c1=O,76958837.0,,BBB+,"InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3/t14-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7609,oprea1_628450,1-[bis(4-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine,Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCCc3ccccc3)CC2)cc1,3753690.0,,BBB+,"InChI=1S/C26H28F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-3,5-6,8-15,26H,4,7,16-20H2",,R27|,training,,1,2208
+B3DB_classification_7611,unii-6c18xmp3df,"3-[(3r)-7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3h-1,4-benzodiazepin-1-yl]propanenitrile",N#CCCN1C(=O)[C@@H](O)N=C(c2ccccc2F)c2cc(Cl)ccc21,57417223.0,,BBB+,"InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2/t17-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7614,bdbm50446085,5-imino-6h-benzo[b][1]benzazepine-11-carboxamide,N=C1Cc2ccccc2N(C(N)=O)c2ccccc21,91384547.0,,BBB+,"InChI=1S/C15H13N3O/c16-12-9-10-5-1-3-7-13(10)18(15(17)19)14-8-4-2-6-11(12)14/h1-8,16H,9H2,(H2,17,19)",,R27|,training,,1,2208
+B3DB_classification_7617,(r)-oxiracetam,2-[(4r)-4-hydroxy-2-oxopyrrolidin-1-yl]acetamide,NC(=O)CN1C[C@H](O)CC1=O,3051965.0,,BBB+,"InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)/t4-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7623,glycine,2-aminoacetic acid,NCC(=O)O,750.0,,BBB+,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",,R27|,training,,1,2208
+B3DB_classification_7649,ctk7d0972,(4r)-4-amino-4-(4-chlorophenyl)butanoic acid,N[C@H](CCC(=O)O)c1ccc(Cl)cc1,28744425.0,,BBB+,"InChI=1S/C10H12ClNO2/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7650,25963-47-7,4-(4-aminophenyl)sulfonylphenol,Nc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1,117686.0,,BBB+,"InChI=1S/C12H11NO3S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,14H,13H2",,R27|,training,,1,2208
+B3DB_classification_7654,fc1=cc=c(c=c1)c(cccn1ccc(cc1)(c1=cc(=cc=c1)cl)o)=o,4-[4-(3-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one,O=C(CCCN1CCC(O)(c2cccc(Cl)c2)CC1)c1ccc(F)cc1,154395193.0,,BBB+,"InChI=1S/C21H23ClFNO2/c22-18-4-1-3-17(15-18)21(26)10-13-24(14-11-21)12-2-5-20(25)16-6-8-19(23)9-7-16/h1,3-4,6-9,15,26H,2,5,10-14H2",,R27|,training,,1,2208
+B3DB_classification_7657,7387-98-6,"2,2-dichloro-n-[(1s,2r)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide",O=C(N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,146034.0,,BBB+,"InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9+/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7659,succinylsulfathiazole,"4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid",O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,5315.0,,BBB-,"InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19)",,R27|,training,,1,2208
+B3DB_classification_7661,isoxepac,2-(11-oxo-6h-benzo[c][1]benzoxepin-2-yl)acetic acid,O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2,41448.0,,BBB+,"InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)",,R27|,training,,1,2208
+B3DB_classification_7662,chembl310696,"2-[2-(2,4-dichloroanilino)phenyl]acetic acid",O=C(O)Cc1ccccc1Nc1ccc(Cl)cc1Cl,13556944.0,,BBB+,"InChI=1S/C14H11Cl2NO2/c15-10-5-6-13(11(16)8-10)17-12-4-2-1-3-9(12)7-14(18)19/h1-6,8,17H,7H2,(H,18,19)",,R27|,training,,1,2208
+B3DB_classification_7663,fenclofenac,"2-[2-(2,4-dichlorophenoxy)phenyl]acetic acid",O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl,65394.0,,BBB+,"InChI=1S/C14H10Cl2O3/c15-10-5-6-13(11(16)8-10)19-12-4-2-1-3-9(12)7-14(17)18/h1-6,8H,7H2,(H,17,18)",,R27|,training,,1,2208
+B3DB_classification_7665,"(4s,7r)-7-[[(1s)-1-carboxy-3-phenylpropyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid","(4s,7r)-7-[[(1s)-1-carboxy-3-phenylpropyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid",O=C(O)[C@H](CCc1ccccc1)N[C@@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,124489973.0,,BBB-,"InChI=1S/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/t15-,16+,17+/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7667,phthalylsulfathiazole,"2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid",O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,4806.0,,BBB-,"InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)",,R27|,training,,1,2208
+B3DB_classification_7668,benzoclidine,[(3r)-1-azabicyclo[2.2.2]octan-3-yl] benzoate,O=C(O[C@H]1CN2CCC1CC2)c1ccccc1,6928653.0,,BBB+,"InChI=1S/C14H17NO2/c16-14(12-4-2-1-3-5-12)17-13-10-15-8-6-11(13)7-9-15/h1-5,11,13H,6-10H2/t13-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7669,ketanserin,"3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1h-quinazoline-2,4-dione",O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,3822.0,,BBB+,"InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)",,R27|,training,,1,2208
+B3DB_classification_7676,schembl156228,"(11br)-10-bromo-11b-(2-fluorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one",O=C1CN2CCO[C@@]2(c2ccccc2F)c2cc(Br)ccc2N1,37888387.0,,BBB+,"InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/t17-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7677,unii-6v73e494fl,"(11br)-10-chloro-11b-(2-fluorophenyl)-7-(2-hydroxyethyl)-3,5-dihydro-2h-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one",O=C1CN2CCO[C@@]2(c2ccccc2F)c2cc(Cl)ccc2N1CCO,40467179.0,,BBB+,"InChI=1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2/t19-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7679,lortalamine,,O=C1C[C@H]2c3cc(Cl)ccc3O[C@]3(CCNC[C@@H]23)N1,,,BBB+,"InChI=1S/C14H15ClN2O2/c15-8-1-2-12-10(5-8)9-6-13(18)17-14(19-12)3-4-16-7-11(9)14/h1-2,5,9,11,16H,3-4,6-7H2,(H,17,18)/t9-,11-,14-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7681,prazitone,"5-phenyl-5-[[(2r)-piperidin-2-yl]methyl]-1,3-diazinane-2,4,6-trione",O=C1NC(=O)C(C[C@H]2CCCCN2)(c2ccccc2)C(=O)N1,76960177.0,,BBB+,"InChI=1S/C16H19N3O3/c20-13-16(11-6-2-1-3-7-11,14(21)19-15(22)18-13)10-12-8-4-5-9-17-12/h1-3,6-7,12,17H,4-5,8-10H2,(H2,18,19,20,21,22)/t12-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7685,,,O=C1NNC(=O)C1(c1ccccc1)c1ccccc1,,,BBB+,"InChI=1S/C15H12N2O2/c18-13-15(14(19)17-16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,16,18)(H,17,19)",,R27|,training,,1,2208
+B3DB_classification_7687,(r)-lorazepam,"(3r)-7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@@H]1O,12049213.0,,BBB+,"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)/t15-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7688,furomazine,(3r)-3-[1-[3-(2-chlorophenothiazin-10-yl)propyl]-4-hydroxypiperidin-4-yl]oxolan-2-one,O=C1OCC[C@@H]1C1(O)CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,76955871.0,,BBB+,"InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2/t18-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7692,chembl33994,[2-(4-chlorophenyl)-1-phosphonoethyl]phosphonic acid,O=P(O)(O)C(Cc1ccc(Cl)cc1)P(=O)(O)O,13841527.0,,BBB-,"InChI=1S/C8H11ClO6P2/c9-7-3-1-6(2-4-7)5-8(16(10,11)12)17(13,14)15/h1-4,8H,5H2,(H2,10,11,12)(H2,13,14,15)",,R27|,training,,1,2208
+B3DB_classification_7696,"3-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-1h-benzimidazol-2-one","3-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-1h-benzimidazol-2-one",O=c1[nH]c2ccccc2n1C1CCN(CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,54670391.0,,BBB+,"InChI=1S/C27H27F2N3O/c28-21-9-5-19(6-10-21)24(20-7-11-22(29)12-8-20)15-18-31-16-13-23(14-17-31)32-26-4-2-1-3-25(26)30-27(32)33/h1-12,23-24H,13-18H2,(H,30,33)",,R27|,training,,1,2208
+B3DB_classification_7697,,,O=c1[nH]c2ccccc2n1CCCN1CCC(Nn2c(=O)[nH]c3cc(Cl)ccc32)CC1,,,BBB+,"InChI=1S/C22H25ClN6O2/c23-15-6-7-20-18(14-15)25-22(31)29(20)26-16-8-12-27(13-9-16)10-3-11-28-19-5-2-1-4-17(19)24-21(28)30/h1-2,4-7,14,16,26H,3,8-13H2,(H,24,30)(H,25,31)",,R27|,training,,1,2208
+B3DB_classification_7698,oxatomide,3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1h-benzimidazol-2-one,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,4615.0,,BBB+,"InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)",,R27|,training,,1,2208
+B3DB_classification_7699,cyprolidol,"diphenyl-[(1s,2r)-2-pyridin-4-ylcyclopropyl]methanol",OC(c1ccccc1)(c1ccccc1)[C@H]1C[C@H]1c1ccncc1,92440116.0,,BBB+,"InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2/t19-,20-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7700,tefludazine,"2-[4-[(1s,3s)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1h-inden-1-yl]piperazin-1-yl]ethanol",OCCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1,92765109.0,,BBB+,"InChI=1S/C22H24F4N2O/c23-17-4-1-15(2-5-17)19-14-21(28-9-7-27(8-10-28)11-12-29)20-13-16(22(24,25)26)3-6-18(19)20/h1-6,13,19,21,29H,7-12,14H2/t19-,21-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7703,(s)-chlorphenesin,"(2s)-3-(4-chlorophenoxy)propane-1,2-diol",OC[C@H](O)COc1ccc(Cl)cc1,6927747.0,,BBB+,"InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7708,(r)-procyclidine,(1r)-1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol,O[C@@](CCN1CCCC1)(c1ccccc1)C1CCCCC1,207838.0,,BBB+,"InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7711,(s)-trihexyphenidyl,(1s)-1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol,O[C@](CCN1CCCCC1)(c1ccccc1)C1CCCCC1,207845.0,,BBB+,"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/t20-/m1/s1",,R27|,training,,1,2208
+B3DB_classification_7712,zinc100014943,"(1s)-1-[(1r,2r,4s)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-3-piperidin-1-ylpropan-1-ol",O[C@](CCN1CCCCC1)(c1ccccc1)[C@@H]1C[C@H]2C=C[C@H]1C2,98043927.0,,BBB+,"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/t17-,18-,20+,21+/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7713,nsc-289336,"4-[(s)-hydroxy-[(2s)-piperidin-2-yl]methyl]benzene-1,2-diol",Oc1ccc([C@H](O)[C@@H]2CCCCN2)cc1O,3246596.0,,BBB+,"InChI=1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2/t9-,12-/m0/s1",,R27|,training,,1,2208
+B3DB_classification_7717,dexoxadrol (dioxadrol and levoxadrol),"(2r)-2-[(4s)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine",c1ccc(C2(c3ccccc3)OC[C@H]([C@H]3CCCCN3)O2)cc1,12096293.0,,BBB+,"InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19-/m1/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7720,levomequitazine,10-[[(3s)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine,c1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CN2CCC1CC2,6992284.0,,BBB+,"InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/t16-/m0/s1",,R27|R30|,training,,1,2208
+B3DB_classification_7725,1-(3-chlorophenyl)piperazine,1-(3-chlorophenyl)piperazine,Clc1cccc(N2CCNCC2)c1,1355.0,,BBB+,"InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2",,R29|,training,chemical name corrected,1,2208
+B3DB_classification_7730,eletriptan,5-[2-(benzenesulfonyl)ethyl]-3-[[(2r)-1-methylpyrrolidin-2-yl]methyl]-1h-indole,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,77993.0,,BBB+,"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-/m1/s1",,R34|,training,,1,2208
+B3DB_classification_7731,tropisetron,"[(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1h-indole-3-carboxylate",CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,656665.0,,BBB+,"InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13?",,R34|,training,,1,2208
+B3DB_classification_7738,tiotidine,,C[N+]1(C)CCCC(OC(=O)[C+](O)(c2ccccc2)c2ccccc2)C1,,,BBB-,"InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+2",,R36|,training,,1,2208
+B3DB_classification_7739,rufloxacin,,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)[C+]1CCCCC1)C2,,,BBB-,"InChI=1S/C22H31NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2,4-5,8-9,17,20,25H,3,6-7,10-16H2,1H3/q+2",,R36|,training,,1,2208
+B3DB_classification_7750,dimethindene,"n,n-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1h-inden-2-yl]ethanamine",CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,21855.0,,BBB+,"InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3",,R50|,training,,1,2208
+B3DB_classification_7753,perazine,10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine,CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1,4744.0,,BBB+,"InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3",,R50|,training,,1,2208
+B3DB_classification_7756,triclosan,"5-chloro-2-(2,4-dichlorophenoxy)phenol",Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,5564.0,,BBB+,"InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H",,R50|,training,,1,2208
+B3DB_classification_7758,terfenadine,(1r)-1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol,CC(C)(C)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,7048803.0,,BBB-,"InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/t30-/m1/s1",,R9|R24|R27|R27|R30|,training,,1,2208
+B3DB_classification_7759,(-)-verapamil,"(2s)-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,92305.0,,BBB-,"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-/m0/s1",,R9|R24|R27|R30|,training,,1,2208
+B3DB_classification_7760,acenocumarol,4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,54676537.0,,BBB-,"InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3",,R14|R23|R50|,training,,1,2208
+B3DB_classification_7761,pentoxifylline,"3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione",CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,4740.0,,BBB-,"InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3",,R14|R15|R27|,training,,1,2208
+B3DB_classification_7763,metyrapone,"2-methyl-1,2-dipyridin-3-ylpropan-1-one",CC(C)(C(=O)c1cccnc1)c1cccnc1,4174.0,,BBB-,"InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3",,R14|R23|R27|,training,,1,2208
+B3DB_classification_7765,bisoprolol fumarate,1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,2405.0,,BBB-,"InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3",,R14|R15|R50|,training,,1,2208
+B3DB_classification_7768,glimepiride,4-ethyl-3-methyl-n-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2h-pyrrole-1-carboxamide,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,3476.0,,BBB-,"InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)",,R14|R15|R23|R27|,training,,1,2208
+B3DB_classification_7774,oxybutynin,4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,4634.0,,BBB-,"InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3",,R14|R15|R23|,training,,1,2208
+B3DB_classification_7775,moricizine,ethyl n-[10-(3-morpholin-4-ylpropanoyl)phenothiazin-2-yl]carbamate,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,34633.0,,BBB-,"InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)",,R14|R15|R27|,training,,1,2208
+B3DB_classification_7784,gliquidone,"1-cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]phenyl]sulfonylurea",COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,91610.0,,BBB-,"InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)",,R14|R23|R27|,training,,1,2208
+B3DB_classification_7789,gliclazide,"1-(3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonylurea",Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,3475.0,,BBB-,"InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)",,R14|R23|R50|,training,,1,2208
+B3DB_classification_7791,glipizide,n-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methylpyrazine-2-carboxamide,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,3478.0,,BBB-,"InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)",,R14|R15|R23|R27|,training,,1,2208
+B3DB_classification_7792,sulfamethizole,"4-amino-n-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide",Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,5328.0,,BBB-,"InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",,R14|R23|R27|,training,,1,2208
+B3DB_classification_7793,desloratadine,"13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene",Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,124087.0,,BBB-,"InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2",,R14|R34|R50|,training,,1,2208
+B3DB_classification_7797,mesalamine,5-amino-2-hydroxybenzoic acid,Nc1ccc(O)c(C(=O)O)c1,4075.0,,BBB-,"InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)",,R14|R15|R27|,training,,1,2208
+B3DB_classification_7798,nicorandil,2-(pyridine-3-carbonylamino)ethyl nitrate,O=C(NCCO[N+](=O)[O-])c1cccnc1,47528.0,,BBB-,"InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)",,R14|R23|R27|,training,,1,2208
+B3DB_classification_7799,niacin,pyridine-3-carboxylic acid,O=C(O)c1cccnc1,938.0,,BBB-,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",,R14|R15|R27|,training,,1,2208
+B3DB_classification_7804,emedastine,"1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole",CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21,3219.0,,BBB+,"InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3",,R15|R23|R50|,training,,1,2208
+B3DB_classification_7805,ketotifen,"2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one",CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,3827.0,,BBB+,"InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3",,R15|R27|R50|,training,,1,2208
+B3DB_classification_2,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,BBB-,"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,,2,802
+B3DB_classification_14,"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,-1.89,BBB-,"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,,2,802
+B3DB_classification_15,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,-1.89,BBB-,"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,,2,802
+B3DB_classification_268,4-epiminocycline,"(4r,4as,5ar,12ar)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,54749602.0,-0.52,BBB+,"InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17+,23-/m0/s1",,R25|,training,,2,802
+B3DB_classification_269,minocycline,"(4s,4as,5ar,12ar)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,54675783.0,-0.52,BBB+,"InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1",,R20|,training,,2,802
+B3DB_classification_1082,cefprozil,"(6r,7r)-7-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(e)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate",C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,5281006.0,,BBB-,"InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2+/t12-,13-,17-/m1/s1",-1.0,R1|R6|R24|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_1096,meclocycline,"7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12,54684337.0,,BBB-,"InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32)",-1.0,R1|R19|R27|R27|R30|,training,,2,802
+B3DB_classification_1097,methacycline,"(4s,4ar,5s,5ar,12ar)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,54675785.0,,BBB-,"InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1101,cefdinir,"(6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@H]2SC1,6915944.0,,BBB-,"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7+/t8-,12-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1102,cefixime,"(6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@H]2SC1,5362065.0,,BBB-,"InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9+/t10-,14-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1125,almecillin,"sodium;3,3-dimethyl-7-oxo-6-[(2-prop-2-enylsulfanylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",C=CCSCC(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,11330.0,,BBB-,"InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)",-1.0,R1|R19|R27|R27|R30|,training,,2,802
+B3DB_classification_1130,6489-97-0,"3,3-dimethyl-6-[[2-(methylideneamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",C=NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccccc1,4084.0,,BBB-,"InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)",-1.0,R1|R19|R6|R27|R27|R30|,training,,2,802
+B3DB_classification_1186,cephalosporin-c,"(6r,7r)-3-(acetyloxymethyl)-7-[[(5r)-5-amino-5-carboxypentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1,65536.0,,BBB-,"InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1187,cephapirin (cefapirin),"(6r,7r)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,30699.0,,BBB-,"InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1",-1.0,R1|R6|R24|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_1188,cefaloram,"(6r,7r)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1,68940.0,,BBB-,"InChI=1S/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/t14-,17-/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_1189,cephalotin,"(6r,7r)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,6024.0,,BBB-,"InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1",-1.0,R1|R7|R6|R27|R27|R29|R30|R30|,training,,2,802
+B3DB_classification_1190,cephaloglycin,"(6r,7r)-3-(acetyloxymethyl)-7-[[(2r)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate",CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,19150.0,,BBB-,"InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_1191,cefoxazole,"(6r,7r)-3-(acetyloxymethyl)-7-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(-c4ccccc4Cl)noc3C)[C@H]2SC1,65798.0,,BBB-,"InChI=1S/C21H18ClN3O7S/c1-9-14(15(24-32-9)12-5-3-4-6-13(12)22)18(27)23-16-19(28)25-17(21(29)30)11(7-31-10(2)26)8-33-20(16)25/h3-6,16,20H,7-8H2,1-2H3,(H,23,27)(H,29,30)/t16-,20-/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_1192,cephacetrile,"sodium;(6s,7s)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CC#N)[C@@H]2SC1,31726.0,,BBB-,"InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m0/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1196,schembl33896,"acetyloxymethyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC(=O)OCOC(=O)C1N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1(C)C,13795.0,,BBB-,"InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)",-1.0,R1|R19|R27|R27|R30|,training,,2,802
+B3DB_classification_1224,amdinocillinpivoxil,"2,2-dimethylpropanoyloxymethyl (5r,6r)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,36272.0,,BBB-,"InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15?,17-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1225,pivampicillin,"2,2-dimethylpropanoyloxymethyl (2s,5r,6r)-6-[[(2r)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,33478.0,,BBB-,"InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1240,fibracillin,"(2s,5r,6r)-6-[[(2r)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1,68683.0,,BBB-,"InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)/t17-,18-,19+,22-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1242,isopropicillin,"(2s,5r,6r)-3,3-dimethyl-6-[(2-methyl-2-phenoxypropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC(C)(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,3038477.0,,BBB-,"InChI=1S/C18H22N2O5S/c1-17(2,25-10-8-6-5-7-9-10)16(24)19-11-13(21)20-12(15(22)23)18(3,4)26-14(11)20/h5-9,11-12,14H,1-4H3,(H,19,24)(H,22,23)/t11-,12+,14-/m1/s1",-1.0,R1|R6|R24|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_1246,tobicillin,"[3-(2-methylpropanoyloxymethyl)phenyl] (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1,216265.0,,BBB-,"InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21-,22+,24-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1253,furbucillin,"(2s,5r,6r)-6-[[2-(furan-2-carbonyloxy)-4-methylpentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC(C)CC(OC(=O)c1ccco1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,216269.0,,BBB-,"InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11?,12-,13+,16-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1320,"3,3-dimethyl-7-oxo-6-[(2-phenoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","3,3-dimethyl-7-oxo-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,4759.0,,BBB-,"InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)",-1.0,R1|R19|R27|R27|R30|,training,,2,802
+B3DB_classification_1322,cefcapene,"(6r,7r)-7-[[(z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1,6436055.0,,BBB-,"InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1342,pirbenicillin,"6-[[(1s)-2-[(2-aminoacetyl)amino]-2-oxo-1-phenylethyl]-(pyridine-4-carboximidoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(N(C(=N)c3ccncc3)[C@H](C(=O)NC(=O)CN)c3ccccc3)C(=O)N2C1C(=O)O,6454774.0,,BBB-,"InChI=1S/C24H26N6O5S/c1-24(2)18(23(34)35)30-21(33)17(22(30)36-24)29(19(26)14-8-10-27-11-9-14)16(13-6-4-3-5-7-13)20(32)28-15(31)12-25/h3-11,16-18,22,26H,12,25H2,1-2H3,(H,34,35)(H,28,31,32)/t16-,17?,18?,22?/m0/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1343,thiphencillin,"3,3-dimethyl-7-oxo-6-[(2-phenylsulfanylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)CSc3ccccc3)C(=O)N2C1C(=O)O,20943.0,,BBB-,"InChI=1S/C16H18N2O4S2/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)",-1.0,R1|R19|R27|R27|R30|,training,,2,802
+B3DB_classification_1344,penicillin,"3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O,2349.0,,BBB-,"InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)",-1.0,R1|R19|R27|R27|R30|,training,,2,802
+B3DB_classification_1345,apalcillin,"(2s,5r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-[(4-oxo-1h-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2C(NC(=O)[C@H](NC(=O)c3c[nH]c4cccnc4c3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,107947.0,,BBB-,"InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17?,19+,23-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1346,oxetacillin,"(2s,5r,6r)-6-[4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-ium-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@@H](N3C(=O)C(c4ccc(O)cc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/t11?,12-,13-,16+/m0/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1347,hetacillin,"(2s,5r,6r)-6-[(4r)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O,443387.0,,BBB-,"InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1348,mecillinam,"(2s,5r,6r)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O,36273.0,,BBB-,"InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_1349,carindacillin,"(2s,5r,6r)-6-[[3-(2,3-dihydro-1h-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O,93184.0,,BBB-,"InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1350,carfecillin,"(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O,33672.0,,BBB-,"InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1351,fenbenicillin,"(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenoxy-2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)C(Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O,71107.0,,BBB-,"InChI=1S/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,23,25)(H,27,28)/t15-,16?,17+,20-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1352,sulbenicillin,"(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O,39031.0,,BBB-,"InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10?,11+,14-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1353,cyclacillin,"(2s,5r,6r)-6-[(1-aminocyclohexanecarbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O,19003.0,,BBB-,"InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_1354,amantocillin,"(2s,5r,6r)-6-[[(5s,7r)-3-aminoadamantane-1-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)C34C[C@@H]5C[C@@H](CC(N)(C5)C3)C4)C(=O)N2[C@H]1C(=O)O,168908.0,,BBB-,"InChI=1S/C19H27N3O4S/c1-17(2)12(15(24)25)22-13(23)11(14(22)27-17)21-16(26)18-4-9-3-10(5-18)7-19(20,6-9)8-18/h9-12,14H,3-8,20H2,1-2H3,(H,21,26)(H,24,25)/t9-,10+,11-,12+,14-,18?,19?/m1/s1",-1.0,R1|R24|R27|R30|,training,,2,802
+B3DB_classification_1355,penicillin n,"(2s,5r,6r)-6-[[(5r)-5-amino-5-carboxypentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O,71724.0,,BBB-,"InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1356,phenoxymethylpenicillin,"(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O,6869.0,,BBB-,"InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1",-1.0,R1|R9|R27|R30|R36|,training,,2,802
+B3DB_classification_1357,benzylpenicillin,"(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,5904.0,,BBB-,"InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1",-1.0,R1|R7|R6|R27|R27|R29|R30|R30|,training,,2,802
+B3DB_classification_1358,fumoxicillin,"(2s,5r,6r)-6-[[(2s)-2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N=Cc3ccco3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,72000.0,,BBB-,"InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29)/t14-,15+,16-,19+/m0/s1",-1.0,R1|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_1359,epicillin,"(2s,5r,6r)-6-[[(2r)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(=O)O,71392.0,,BBB-,"InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_1360,amoxicillin,"(2s,5r,6r)-6-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trihydrate",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,33613.0,,BBB-,"InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1",-1.0,R1|R6|R15|R27|R27|R30|R30|R50|,training,,2,802
+B3DB_classification_1361,ampicillin,"(2s,5r,6r)-6-[[(2r)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,6249.0,,BBB-,"InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1",-1.0,R1|R7|R6|R15|R27|R27|R29|R30|R30|,training,,2,802
+B3DB_classification_1362,sultamicillin,"(2s,5r,6r)-6-[[(2r)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2s,5r)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,465585.0,,BBB-,"InChI=1S/C16H19N3O4S.C8H11NO5S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);5-6H,3H2,1-2H3,(H,11,12)/t9-,10-,11+,14-;5-,6+/m11/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1363,talampicillin,"(3-oxo-1h-2-benzofuran-1-yl) (2s,5r,6r)-6-[[(2r)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21,71447.0,,BBB-,"InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1364,rotamicillin,"(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenyl-2-[[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetyl]amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Cc3ccc(C4=NCCCN4)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O,3058737.0,,BBB-,"InChI=1S/C28H31N5O5S/c1-28(2)22(27(37)38)33-25(36)21(26(33)39-28)32-24(35)20(17-7-4-3-5-8-17)31-19(34)15-16-9-11-18(12-10-16)23-29-13-6-14-30-23/h3-5,7-12,20-22,26H,6,13-15H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)(H,37,38)/t20-,21-,22+,26-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1365,mezlocillin,"(2s,5r,6r)-3,3-dimethyl-6-[[(2r)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,656511.0,,BBB-,"InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1",-1.0,R1|R6|R23|R24|R27|R30|,training,,2,802
+B3DB_classification_1366,piroxicillin,"(2s,5r,6r)-6-[[(2r)-2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1h-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3cnc(Nc4ccc(S(N)(=O)=O)cc4)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,3047855.0,,BBB-,"InChI=1S/C27H28N8O9S2/c1-27(2)19(24(40)41)35-22(39)18(23(35)45-27)32-21(38)17(12-3-7-14(36)8-4-12)33-26(42)31-16-11-29-25(34-20(16)37)30-13-5-9-15(10-6-13)46(28,43)44/h3-11,17-19,23,36H,1-2H3,(H,32,38)(H,40,41)(H2,28,43,44)(H2,31,33,42)(H2,29,30,34,37)/t17-,18-,19+,23-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1367,piridicillin sodium,"sodium;(2s,5r,6r)-6-[[(2r)-2-[[6-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]-2-oxo-1h-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3ccc(-c4ccc(S(=O)(=O)N(CCO)CCO)cc4)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,71978.0,,BBB-,"InChI=1S/C32H35N5O11S2/c1-32(2)25(31(45)46)37-29(44)24(30(37)49-32)35-28(43)23(18-3-7-19(40)8-4-18)34-27(42)21-11-12-22(33-26(21)41)17-5-9-20(10-6-17)50(47,48)36(13-15-38)14-16-39/h3-12,23-25,30,38-40H,13-16H2,1-2H3,(H,33,41)(H,34,42)(H,35,43)(H,45,46)/t23-,24-,25+,30-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1368,suncillin,"disodium;(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenyl-2-(sulfonatoamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NS(=O)(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,3034014.0,,BBB-,"InChI=1S/C16H19N3O7S2/c1-16(2)11(15(22)23)19-13(21)10(14(19)27-16)17-12(20)9(18-28(24,25)26)8-6-4-3-5-7-8/h3-7,9-11,14,18H,1-2H3,(H,17,20)(H,22,23)(H,24,25,26)/t9-,10-,11+,14-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1369,quinacillin,"(2s,5r,6r)-6-[(3-carboxyquinoxaline-2-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)c3nc4ccccc4nc3C(=O)O)C(=O)N2[C@H]1C(=O)O,92894.0,,BBB-,"InChI=1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/t11-,12+,15-/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_1370,tigemonam,"2-[(e)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3s)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid",CC1(C)[C@H](NC(=O)/C(=N/OCC(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O,9576769.0,,BBB-,"InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/b16-7+/t8-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1380,cefrotil,"(6r,7r)-3-methyl-8-oxo-7-[[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(C4=NCCCN4)cc3)[C@H]2SC1,68692.0,,BBB-,"InChI=1S/C20H22N4O4S/c1-11-10-29-19-15(18(26)24(19)16(11)20(27)28)23-14(25)9-12-3-5-13(6-4-12)17-21-7-2-8-22-17/h3-6,15,19H,2,7-10H2,1H3,(H,21,22)(H,23,25)(H,27,28)/t15-,19-/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_1381,cephradine (cefradine),"(6r,7r)-7-[[(2r)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,38103.0,,BBB-,"InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_1382,cefedrolor,"(6r,7r)-7-[[(2r)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)c(Cl)c3)[C@H]2SC1,193953.0,,BBB-,"InChI=1S/C16H16ClN3O5S/c1-6-5-26-15-11(14(23)20(15)12(6)16(24)25)19-13(22)10(18)7-2-3-9(21)8(17)4-7/h2-4,10-11,15,21H,5,18H2,1H3,(H,19,22)(H,24,25)/t10-,11-,15-/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_1383,cefadroxil,"(6r,7r)-7-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,47965.0,,BBB-,"InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1",-1.0,R1|R6|R15|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_1384,cefsumide,"(6r,7r)-7-[[(2r)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3cccc(NS(C)(=O)=O)c3)[C@H]2SC1,68718.0,,BBB-,"InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11-,12-,16-/m1/s1",-1.0,R1|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_1385,cephalexin,"(6r,7r)-7-[[(2r)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,27447.0,,BBB-,"InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1",-1.0,R1|R7|R6|R15|R27|R29|R30|,training,,2,802
+B3DB_classification_1466,mls006011441,"3,3-dimethyl-7-oxo-6-(2-phenoxybutanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CCC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,65039.0,,BBB-,"InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)",-1.0,R1|R19|R14|R27|R27|R30|,training,,2,802
+B3DB_classification_1643,bacmecillinam,"1-ethoxycarbonyloxyethyl (2s,5r,6r)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,68681.0,,BBB-,"InChI=1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3/t13?,14-,15+,17-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1657,nafcillin,"sodium;(2s,5r,6r)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,8982.0,,BBB-,"InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1",-1.0,R1|R6|R9|R27|R30|,training,,2,802
+B3DB_classification_1726,guamecycline,"n-[[4-[n-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)C1C(=O)C(C(=O)NCN2CCN(C(=N)N=C(N)N)CC2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,54686186.0,,BBB-,"InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,38-39,42,44-45H,7-12H2,1-3H3,(H,33,43)(H5,30,31,32,34)",-1.0,R1|R19|R27|R27|R30|,training,,2,802
+B3DB_classification_1727,pipacycline,"4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-n-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)C1C(=O)C(C(=O)NCN2CCN(CCO)CC2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,54688706.0,,BBB-,"InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,34-36,39,41-42H,7-14H2,1-3H3,(H,30,40)",-1.0,R1|R19|R27|R27|R30|,training,,2,802
+B3DB_classification_1776,cefotiam,"(6r,7r)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1,43708.0,,BBB-,"InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_1780,apicycline,"2-[[(4s,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetic acid",CN(C)[C@@H]1C(=O)C(C(=O)NC(C(=O)O)N2CCN(CCO)CC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,54693001.0,,BBB-,"InChI=1S/C30H38N4O11/c1-29(44)14-5-4-6-17(36)18(14)22(37)19-15(29)13-16-21(32(2)3)23(38)20(25(40)30(16,45)24(19)39)27(41)31-26(28(42)43)34-9-7-33(8-10-34)11-12-35/h4-6,15-16,21,26,35-37,40,44-45H,7-13H2,1-3H3,(H,31,41)(H,42,43)/t15-,16-,21-,26?,29+,30-/m0/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1781,pecocycline,"1-[[[(4s,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid",CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCCC(C(=O)O)C2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,54688697.0,,BBB-,"InChI=1S/C29H35N3O10/c1-28(41)14-7-4-8-17(33)18(14)22(34)19-15(28)10-16-21(31(2)3)23(35)20(25(37)29(16,42)24(19)36)26(38)30-12-32-9-5-6-13(11-32)27(39)40/h4,7-8,13,15-16,21,33-34,37,41-42H,5-6,9-12H2,1-3H3,(H,30,38)(H,39,40)/t13?,15-,16-,21-,28+,29-/m0/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1782,penimocyclin,"6-[[2-[[[(4s,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CN(C)[C@@H]1C(=O)C(C(=O)NCNC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,54686188.0,,BBB-,"InChI=1S/C39H43N5O12S/c1-37(2)29(36(53)54)44-34(52)25(35(44)57-37)42-33(51)24(16-10-7-6-8-11-16)40-15-41-32(50)23-28(47)26(43(4)5)19-14-18-22(30(48)39(19,56)31(23)49)27(46)21-17(38(18,3)55)12-9-13-20(21)45/h6-13,18-19,24-26,29,35,40,45-46,49,55-56H,14-15H2,1-5H3,(H,41,50)(H,42,51)(H,53,54)/t18-,19-,24?,25?,26-,29?,35?,38+,39-/m0/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1783,clomocycline,"(4s,4as,5as,6s,12ar)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-n-(hydroxymethyl)-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)[C@@H]1C(=O)C(C(=O)NCO)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,54680675.0,,BBB-,"InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-29,32,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1784,demeclocycline,"(4s,4as,5as,6s,12ar)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,54680690.0,,BBB-,"InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1",-1.0,R1|R7|R6|R9|R27|R29|R30|,training,,2,802
+B3DB_classification_1785,auxeomycin,"(4s,4as,5as,6s,12ar)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,54675777.0,,BBB-,"InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1",-1.0,R1|R1|R1|R6|R27|R27|R27|R30|R30|R30|,training,,2,802
+B3DB_classification_1786,nitrocycline,"(4s,4as,5ar,12ar)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc([N+](=O)[O-])c4C[C@H]3C[C@@H]12,54688694.0,,BBB-,"InChI=1S/C21H21N3O9/c1-23(2)15-9-6-7-5-8-10(24(32)33)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(22)30/h3-4,7,9,15,25-26,29,31H,5-6H2,1-2H3,(H2,22,30)/t7-,9-,15-,21-/m0/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1787,demecycline,"(4s,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,54682469.0,,BBB-,"InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-26,29,31H,6H2,1-2H3,(H2,22,30)/t8-,9-,14-,15+,21-/m0/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1788,tetracycline,"(4s,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,54675776.0,,BBB-,"InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1",-1.0,R1|R6|R15|R27|R30|,training,,2,802
+B3DB_classification_1789,oxytetracycline dihydrate,"(4s,4ar,5s,5ar,6s,12ar)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrate",CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,54675779.0,,BBB-,"InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1790,amicycline,"(4s,4as,5ar,12ar)-9-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(N)c4O)C[C@H]3C[C@@H]12,54688693.0,,BBB-,"InChI=1S/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25-26,29,31H,5-6,22H2,1-2H3,(H2,23,30)/t8-,9-,14-,21-/m0/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1794,etamocycline,"(4s,4as,5as,6s,12ar)-n-[[2-[[[(4s,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl-methylamino]ethyl-methylamino]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(CCN(C)CNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]2[C@H](N(C)C)C1=O)CNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]2[C@H](N(C)C)C1=O,54680278.0,,BBB-,"InChI=1S/C50H60N6O16/c1-47(69)21-11-9-13-27(57)29(21)37(59)31-23(47)17-25-35(53(3)4)39(61)33(43(65)49(25,71)41(31)63)45(67)51-19-55(7)15-16-56(8)20-52-46(68)34-40(62)36(54(5)6)26-18-24-32(42(64)50(26,72)44(34)66)38(60)30-22(48(24,2)70)12-10-14-28(30)58/h9-14,23-26,35-36,57-60,65-66,69-72H,15-20H2,1-8H3,(H,51,67)(H,52,68)/t23-,24-,25-,26-,35-,36-,47+,48+,49-,50-/m0/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1897,aspoxicillin,"(2s,5r,6r)-6-[[(2r)-2-[[(2r)-2-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1,71961.0,,BBB-,"InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1943,oximonam,"2-[(2s)-3-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxyacetic acid",CO/N=C(/C(=O)NC1C(=O)N(OCC(=O)O)[C@H]1C)c1csc(N)n1,9571070.0,,BBB-,"InChI=1S/C12H15N5O6S/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)/b16-9+/t5-,8?/m0/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1944,"(6r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1,9571074.0,,BBB-,"InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12+/t13?,17-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1945,gloximonam,"tert-butyl 2-[2-[(2s,3s)-3-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxyacetyl]oxyacetate",CO/N=C(/C(=O)N[C@@H]1C(=O)N(OCC(=O)OCC(=O)OC(C)(C)C)[C@H]1C)c1csc(N)n1,5492073.0,,BBB-,"InChI=1S/C18H25N5O8S/c1-9-13(21-15(26)14(22-28-5)10-8-32-17(19)20-10)16(27)23(9)30-7-11(24)29-6-12(25)31-18(2,3)4/h8-9,13H,6-7H2,1-5H3,(H2,19,20)(H,21,26)/b22-14+/t9-,13-/m0/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1946,ceftiolene,"(6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(e)-2-[[5,6-dioxo-4-(2-oxoethyl)-1h-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/Sc3n[nH]c(=O)c(=O)n3CC=O)CS[C@H]12)c1csc(N)n1,6537430.0,,BBB-,"InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10+/t11-,17-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1947,cefetamet,"(6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1,5487888.0,,BBB-,"InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7+/t8-,12-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1948,39685-31-9,"(6r,7r)-3-(acetyloxymethyl)-7-[[(2e)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1ccco1,9571078.0,,BBB-,"InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11+/t12-,16-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1949,ceftioxide,"(6r,7r)-3-(acetyloxymethyl)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C[S+]([O-])[C@H]12)c1csc(N)n1,9589416.0,,BBB-,"InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9+/t10-,14-,31?/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1950,cefuroxime,"(6r,7r)-3-(carbamoyloxymethyl)-7-[[(2e)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,5479529.0,,BBB+,"InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9+/t10-,14-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1951,ceftiofur,"(6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,6328657.0,,BBB-,"InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11+/t12-,16-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1952,cefuzonam,"(6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CS[C@H]12)c1csc(N)n1,6336505.0,,BBB-,"InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9+/t10-,14-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1953,ceftriaxone,"(6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1h-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1,5479530.0,,BBB+,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8+/t9-,15-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1954,cefmenoxime,"(6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,9570757.0,,BBB-,"InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8+/t9-,13-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1955,82547-58-8,"(6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyltetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1,6537431.0,,BBB-,"InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9+/t10-,14-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1956,ceftizoxime,"(6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,6533629.0,,BBB-,"InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7+/t8-,11-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1957,cefuroxime-axetil,"1-acetyloxyethyl (6r,7r)-3-(carbamoyloxymethyl)-7-[[(2e)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1,6321416.0,,BBB-,"InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13+/t10?,14-,18-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1958,schembl13576356,"sodium;(6s,7s)-3-(acetyloxymethyl)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1,6540461.0,,BBB+,"InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9+/t10-,14-/m0/s1",-1.0,R1|R13|R27|R30|,training,,2,802
+B3DB_classification_1959,cefodizime,"(6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1,6321412.0,,BBB-,"InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1972,clometocillin,"(2s,5r,6r)-6-[[2-(3,4-dichlorophenyl)-2-methoxyacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",COC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(Cl)c(Cl)c1,71807.0,,BBB-,"InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1977,cefroxadine,"7-[(2-amino-2-cyclohexa-2,5-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",COC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3C=CCC=C3)C2SC1,3024461.0,,BBB-,"InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h3-6,8,10-11,15H,2,7,17H2,1H3,(H,18,20)(H,22,23)",-1.0,R1|R19|R27|R27|R30|,training,,2,802
+B3DB_classification_1986,schembl417203,"(6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@H]2SC1,9571072.0,,BBB-,"InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7+/t8-,12-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1987,cefpodoxime,"sodium;(6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OC)c3csc(N)n3)[C@H]2SC1,6335986.0,,BBB-,"InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8+/t9-,13-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_1990,cefuroxime-pivoxetil,"1-(4-methoxybutanoyloxy)ethyl (6r,7r)-3-(carbamoyloxymethyl)-7-[[(2e)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",COCCCC(=O)OC(C)OC(=O)C1=C(COC(N)=O)CS[C@@H]2[C@H](NC(=O)/C(=N/OC)c3ccco3)C(=O)N12,9577587.0,,BBB-,"InChI=1S/C23H28N4O11S/c1-12(37-15(28)7-5-8-33-2)38-22(31)18-13(10-36-23(24)32)11-39-21-17(20(30)27(18)21)25-19(29)16(26-34-3)14-6-4-9-35-14/h4,6,9,12,17,21H,5,7-8,10-11H2,1-3H3,(H2,24,32)(H,25,29)/b26-16+/t12?,17-,21-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_1994,sarmoxicillin,"methoxymethyl 6-[4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",COCOC(=O)C1N2C(=O)C(N3C(=O)C(c4ccc(O)cc4)NC3(C)C)C2SC1(C)C,49808.0,,BBB-,"InChI=1S/C21H27N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,22,25H,10H2,1-5H3",-1.0,R1|R19|R27|R27|R30|,training,,2,802
+B3DB_classification_1995,sarpicillin,"methoxymethyl (2s,5r,6r)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",COCOC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)C(c4ccccc4)NC3(C)C)[C@H]2SC1(C)C,65429.0,,BBB-,"InChI=1S/C21H27N3O5S/c1-20(2)15(19(27)29-11-28-5)23-17(26)14(18(23)30-20)24-16(25)13(22-21(24,3)4)12-9-7-6-8-10-12/h6-10,13-15,18,22H,11H2,1-5H3/t13?,14-,15+,18-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_2003,moxalactam,"(6r,7r)-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",CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,47499.0,,BBB-,"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)/t12?,18-,20+/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_2004,temocillin,"(2s,5r,6s)-6-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CO[C@@]1(NC(=O)C(C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21,171758.0,,BBB-,"InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_2005,flomoxef,,CO[C@@]1(NC(=O)CSC(F)(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21,105122.0,,BBB-,"InChI=1S/C15H17F3N6O7S2/c1-30-14(19-8(26)6-33-15(16,17)18)11(29)24-9(10(27)28)7(4-31-12(14)24)5-32-13-20-21-22-23(13)2-3-25/h12,25H,2-6H2,1H3,(H,19,26)(H,27,28)/t12-,14+/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_2006,cefmetazole,"(6r,7s)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,42008.0,,BBB-,"InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1",-1.0,R1|R6|R15|R27|R30|,training,,2,802
+B3DB_classification_2007,cefminox,"(6r,7s)-7-[[2-[(2s)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,71141.0,,BBB-,"InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_2072,methicillin,"(2s,5r,6r)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,6087.0,,BBB-,"InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_2132,aztreonam,"(2s,3s)-3-[[(2e)-2-(2-amino-1,3-thiazol-3-ium-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonate",C[C@H]1[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,5742832.0,,BBB-,"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8+/t5-,7-/m0/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_2135,tazobactam,"(2s,3s,5r)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,123630.0,,BBB-,"InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_2171,cefpiramide,(6r)-7-[[(2r)-2-(4-hydroxyphenyl)-2-[(6-methyl-4-oxo-1h-pyridine-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,Cc1cc(=O)c(C(=O)N[C@@H](C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)c[nH]1,107654.0,,BBB-,"InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18?,23-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_2211,prazocillin,"(2s,5r,6r)-6-[[2-(2,6-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1cnn(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,65622.0,,BBB-,"InChI=1S/C19H18Cl2N4O4S/c1-8-7-22-25(13-9(20)5-4-6-10(13)21)12(8)15(26)23-11-16(27)24-14(18(28)29)19(2,3)30-17(11)24/h4-7,11,14,17H,1-3H3,(H,23,26)(H,28,29)/t11-,14+,17-/m1/s1",-1.0,R1|R24|R27|R30|,training,,2,802
+B3DB_classification_2227,cefaparole,"(6r,7r)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(N)c4ccc(O)cc4)[C@H]3SC2)s1,3033031.0,,BBB-,"InChI=1S/C19H19N5O5S3/c1-8-22-23-19(32-8)31-7-10-6-30-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(20)9-2-4-11(25)5-3-9/h2-5,12-13,17,25H,6-7,20H2,1H3,(H,21,26)(H,28,29)/t12?,13-,17-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_2228,cefazedone,"(6r,7r)-7-[[2-(3,5-dichloro-4-oxopyridin-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1,71736.0,,BBB-,"InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1",-1.0,R1|R6|R24|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_2229,cefazolin,"sodium;(6r,7r)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,33255.0,,BBB-,"InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1",-1.0,R1|R6|R15|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_2230,cefcanel,"(6r,7r)-7-[[(2r)-2-hydroxy-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](O)c4ccccc4)[C@H]3SC2)s1,68666.0,,BBB-,"InChI=1S/C19H18N4O5S3/c1-9-21-22-19(31-9)30-8-11-7-29-17-12(16(26)23(17)13(11)18(27)28)20-15(25)14(24)10-5-3-2-4-6-10/h2-6,12,14,17,24H,7-8H2,1H3,(H,20,25)(H,27,28)/t12-,14-,17-/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_2231,cefcanel-daloxate,"(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 7-[[2-(2-aminopropanoyloxy)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",Cc1nnc(SCC2=C(C(=O)OCc3oc(=O)oc3C)N3C(=O)C(NC(=O)C(OC(=O)C(C)N)c4ccccc4)C3SC2)s1,65848.0,,BBB-,"InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)",-1.0,R1|R19|R27|R27|R30|,training,,2,802
+B3DB_classification_2233,lenampicillin,"(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2s,5r,6r)-6-[[(2r)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,65646.0,,BBB-,"InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14-,15+,18-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_2234,dicloxacillin,"(2s,5r,6r)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,18381.0,,BBB-,"InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1",-1.0,R1|R6|R15|R27|R30|,training,,2,802
+B3DB_classification_2235,flucloxacillin,"(2s,5r,6r)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,21319.0,,BBB-,"InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_2236,oxacillin,"(2s,5r,6r)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,6196.0,,BBB-,"InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1",-1.0,R1|R6|R9|R27|R30|,training,,2,802
+B3DB_classification_2255,cefivitril,"(6r,7r)-7-[[2-[(z)-2-cyanoethenyl]sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS/C=C\C#N)[C@H]2SC1,6443795.0,,BBB-,"InChI=1S/C15H15N7O4S3/c1-21-15(18-19-20-21)29-6-8-5-28-13-10(12(24)22(13)11(8)14(25)26)17-9(23)7-27-4-2-3-16/h2,4,10,13H,5-7H2,1H3,(H,17,23)(H,25,26)/b4-2-/t10-,13-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_2256,cefazaflur,"sodium;(6r,7r)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSC(F)(F)F)[C@H]2SC1,40240.0,,BBB-,"InChI=1S/C13H13F3N6O4S3/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26)/t7-,10-/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_2296,carumonam,"2-[(e)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3s)-2-(carbamoyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid",NC(=O)OCC1[C@H](NC(=O)/C(=N/OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,9576417.0,,BBB-,"InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7+/t5?,8-/m0/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_2303,cephatriazine,"(6r,7r)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2h-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc(O)cc1,40073.0,,BBB-,"InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12?,13-,17-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_2333,ceforanide,"(6r,7r)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,43507.0,,BBB-,"InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1",-1.0,R1|R6|R27|R30|,training,,2,802
+B3DB_classification_2343,loracarbef,7-[[(2r)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate,N[C@@H](C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CCC12)c1ccccc1,60747.0,,BBB-,"InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10?,11-,12?/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_2344,cefaclor,"(6r,7r)-7-[[(2r)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,51039.0,,BBB-,"InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1",-1.0,R1|R6|R15|R27|R30|,training,,2,802
+B3DB_classification_2353,ceftibuten,"(6r,7r)-7-[[(z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate",Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1,5282242.0,,BBB-,"InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1",-1.0,R1|R6|R15|R27|R30|,training,,2,802
+B3DB_classification_2397,cefetrizole,"(6r,7r)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-3-(1h-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3ncn[nH]3)CS[C@H]12,193956.0,,BBB-,"InChI=1S/C16H15N5O4S3/c22-10(4-9-2-1-3-26-9)19-11-13(23)21-12(15(24)25)8(5-27-14(11)21)6-28-16-17-7-18-20-16/h1-3,7,11,14H,4-6H2,(H,19,22)(H,24,25)(H,17,18,20)/t11-,14-/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_2399,ceftezole,"(6r,7r)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12,65755.0,,BBB-,"InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,2,802
+B3DB_classification_2409,cefonicid [inn:ban],"(6r,7r)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)C(O)c3ccccc3)C(=O)N12,43592.0,,BBB-,"InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13?,16-/m1/s1",-1.0,R1|R27|R30|,training,,2,802
+B3DB_classification_2602,ceftriaxone,"(6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1h-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1,5361919.0,,BBB-,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1",-1.0,R7|R6|R15|R29|,training,,2,802
+B3DB_classification_2603,cefetametpivoxil,"2,2-dimethylpropanoyloxymethyl (6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1,5485222.0,,BBB-,"InChI=1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/b24-11-/t12-,16-/m1/s1",-1.0,R7|R29|,training,,2,802
+B3DB_classification_2638,,,C/C=C/C1=C(C(=O)O)N2C(=O)C(NC(=O)[C@@H](N)c3ccc(O)cc3)[C@@H]2SC1,,,BBB-,"InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2+/t12-,13?,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2651,,,C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]12,,,BBB-,"InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15-,17-,22?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2652,,,C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]12,,,BBB-,"InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15-,17-,22?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2653,,,C=C1c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]12,,,BBB-,"InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15-,17-,22?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2654,,,C=C1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]12,,,BBB-,"InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15-,17-,22?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2656,schembl3299566,"(6s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)[C@@H]2SC1,,,BBB-,"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8?,12-/m0/s1",-1.0,R13|R13|,training,,2,802
+B3DB_classification_2657,schembl4812946,"(6s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@@H]2SC1,,,BBB-,"InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10?,14-/m0/s1",-1.0,R13|R13|,training,,2,802
+B3DB_classification_2677,,,C=CCSCC(=O)NC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,,,BBB-,"InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8?,9-,11-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2683,,,C=N[C@H](C(=O)NC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12)c1ccccc1,,,BBB-,"InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11?,12-,15-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2739,schembl11851060,(6s)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CC#N)[C@@H]2SC1,54282754.0,,BBB-,"InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9?,12-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2740,,,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCC[C@H](N)C(=O)O)[C@@H]2SC1,,,BBB-,"InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11?,14-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2741,chembl1617862,(6s)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)[C@@H]2SC1,16757648.0,,BBB-,"InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13?,16-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2742,(6s)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,(6s)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)[C@@H]2SC1,22797777.0,,BBB-,"InChI=1S/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/t14?,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2743,schembl10974577,(6s)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2SC1,22793888.0,,BBB-,"InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12?,15-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2744,schembl8480395,(6s)-3-(acetyloxymethyl)-7-[[(2s)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1,18396132.0,,BBB-,"InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13?,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2745,,,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3c(-c4ccccc4Cl)noc3C)[C@@H]2SC1,,,BBB-,"InChI=1S/C21H18ClN3O7S/c1-9-14(15(24-32-9)12-5-3-4-6-13(12)22)18(27)23-16-19(28)25-17(21(29)30)11(7-31-10(2)26)8-33-20(16)25/h3-6,16,20H,7-8H2,1-2H3,(H,23,27)(H,29,30)/t16?,20-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2749,,,CC(=O)OCOC(=O)[C@@H]1N2C(=O)C(NC(=O)Cc3ccccc3)[C@@H]2SC1(C)C,,,BBB-,"InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)/t14?,15-,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2767,,,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)C(/N=C/N3CCCCCC3)[C@@H]2SC1(C)C,,,BBB-,"InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14?,15-,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2768,,,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)C(NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1(C)C,,,BBB-,"InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14?,15-,18-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2795,,,CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)NC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12)c1ccccc1,,,BBB-,"InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)/t17-,18?,19-,22-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2796,,,CC(C)(Oc1ccccc1)C(=O)NC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,,,BBB-,"InChI=1S/C18H22N2O5S/c1-17(2,25-10-8-6-5-7-9-10)16(24)19-11-13(21)20-12(15(22)23)18(3,4)26-14(11)20/h5-9,11-12,14H,1-4H3,(H,19,24)(H,22,23)/t11?,12-,14-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2801,,,CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3C(=O)C(NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1,,,BBB-,"InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21?,22-,24-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2811,,,CC(C)C[C@H](OC(=O)c1ccco1)C(=O)NC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,,,BBB-,"InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11-,12?,13-,16-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2834,,,CC/C=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3+/t10?,14-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2836,,,CC/C=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10?,14-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2838,102507-71-1,"2-[(e)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxyacetic acid",CC1(C)C(NC(=O)/C(=N/OCC(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O,6328500.0,,BBB-,"InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/b16-7+",-1.0,R13|,training,,2,802
+B3DB_classification_2839,,,CC1(C)C(NC/C(=N/OCC(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O,,,BBB-,"InChI=1S/C12H17N5O8S2/c1-12(2)9(10(20)17(12)25-27(21,22)23)14-3-6(16-24-4-8(18)19)7-5-26-11(13)15-7/h5,9,14H,3-4H2,1-2H3,(H2,13,15)(H,18,19)(H,21,22,23)/b16-6-",-1.0,R13|,training,,2,802
+B3DB_classification_2859,,,CC1(C)S[C@@H]2C(NC(=O)[C@@H](Oc3ccccc3)c3ccccc3)C(=O)[C@@H]2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C23H23NO5S/c1-23(2)16(22(27)28)15-18(25)17(20(15)30-23)24-21(26)19(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,19-20H,1-2H3,(H,24,26)(H,27,28)/t15-,16-,17?,19-,20-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2860,,,CC1(C)S[C@H]2C(/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10?,11-,13-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2861,,,CC1(C)S[C@H]2C(N(C(=N)c3ccncc3)[C@H](C(=O)NC(=O)CN)c3ccccc3)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C24H26N6O5S/c1-24(2)18(23(34)35)30-21(33)17(22(30)36-24)29(19(26)14-8-10-27-11-9-14)16(13-6-4-3-5-7-13)20(32)28-15(31)12-25/h3-11,16-18,22,26H,12,25H2,1-2H3,(H,34,35)(H,28,31,32)/t16-,17?,18-,22-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2862,,,CC1(C)S[C@H]2C(N3C(=O)C(c4ccc(O)cc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/t11?,12?,13-,16-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2863,,,CC1(C)S[C@H]2C(N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11?,12?,13-,16-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2864,,,CC1(C)S[C@H]2C(N3C(=O)[C@H](c4ccc(O)cc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/t11-,12?,13-,16-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2865,,,CC1(C)S[C@H]2C(NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8?,9-,11-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2866,,,CC1(C)S[C@H]2C(NC(=O)C34C[C@@H]5C[C@H](CC(N)(C5)C3)C4)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C19H27N3O4S/c1-17(2)12(15(24)25)22-13(23)11(14(22)27-17)21-16(26)18-4-9-3-10(5-18)7-19(20,6-9)8-18/h9-12,14H,3-8,20H2,1-2H3,(H,21,26)(H,24,25)/t9-,10-,11?,12-,14-,18?,19?/m0/s1",-1.0,R13|,training,,2,802
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+B3DB_classification_2868,,,CC1(C)S[C@H]2C(NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11?,12-,14-/m0/s1",-1.0,R13|,training,,2,802
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+B3DB_classification_2881,,,CC1(C)S[C@H]2C(NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O[C@@H]1OC(=O)c2ccccc21,,,BBB-,"InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16?,17-,20-,23-/m0/s1",-1.0,R13|,training,,2,802
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+B3DB_classification_2887,,,CC1(C)S[C@H]2C(NC(=O)[C@@H](NC(=O)c3ccc(-c4ccc(S(=O)(=O)N(CCO)CCO)cc4)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C32H35N5O11S2/c1-32(2)25(31(45)46)37-29(44)24(30(37)49-32)35-28(43)23(18-3-7-19(40)8-4-18)34-27(42)21-11-12-22(33-26(21)41)17-5-9-20(10-6-17)50(47,48)36(13-15-38)14-16-39/h3-12,23-25,30,38-40H,13-16H2,1-2H3,(H,33,41)(H,34,42)(H,35,43)(H,45,46)/t23-,24?,25-,30-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2888,,,CC1(C)S[C@H]2C(NC(=O)[C@@H](NS(=O)(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C16H19N3O7S2/c1-16(2)11(15(22)23)19-13(21)10(14(19)27-16)17-12(20)9(18-28(24,25)26)8-6-4-3-5-7-8/h3-7,9-11,14,18H,1-2H3,(H,17,20)(H,22,23)(H,24,25,26)/t9-,10?,11-,14-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2889,,,CC1(C)S[C@H]2C(NC(=O)[C@@H](Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,23,25)(H,27,28)/t15?,16-,17-,20-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2890,,,CC1(C)S[C@H]2C(NC(=O)[C@H](c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9?,10-,11-,14-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2891,,,CC1(C)S[C@H]2C(NC(=O)c3nc4ccccc4nc3C(=O)O)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/t11?,12-,15-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2892,,,CC1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O,,,BBB-,"InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8-,10?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2930,,,CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(C4=NCCCN4)cc3)[C@@H]2SC1,,,BBB-,"InChI=1S/C20H22N4O4S/c1-11-10-29-19-15(18(26)24(19)16(11)20(27)28)23-14(25)9-12-3-5-13(6-4-12)17-21-7-2-8-22-17/h3-6,15,19H,2,7-10H2,1H3,(H,21,22)(H,23,25)(H,27,28)/t15?,19-/m0/s1",-1.0,R13|,training,,2,802
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+B3DB_classification_2932,,,CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@@H](N)c3ccc(O)c(Cl)c3)[C@@H]2SC1,,,BBB-,"InChI=1S/C16H16ClN3O5S/c1-6-5-26-15-11(14(23)20(15)12(6)16(24)25)19-13(22)10(18)7-2-3-9(21)8(17)4-7/h2-4,10-11,15,21H,5,18H2,1H3,(H,19,22)(H,24,25)/t10-,11?,15-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2933,schembl9650920,(6s)-7-[[(2s)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@@H](N)c3ccc(O)cc3)[C@@H]2SC1,18649191.0,,BBB-,"InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11?,15-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2934,,,CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@@H](N)c3cccc(NS(C)(=O)=O)c3)[C@@H]2SC1,,,BBB-,"InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11-,12?,16-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2935,schembl8481524,(6s)-7-[[(2s)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1,22798732.0,,BBB-,"InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11?,15-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2936,,,CC1=C(C(=O)OCC(=O)OC(C)(C)C)N2C(=O)C(NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1,,,BBB-,"InChI=1S/C22H27N3O6S/c1-12-11-32-20-16(24-18(27)15(23)13-8-6-5-7-9-13)19(28)25(20)17(12)21(29)30-10-14(26)31-22(2,3)4/h5-9,15-16,20H,10-11,23H2,1-4H3,(H,24,27)/t15-,16?,20-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_2943,aztreonam,"2-[(e)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-methyl-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid",CC1C(NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,5353428.0,,BBB-,"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8+",-1.0,R13|R23|,training,,2,802
+B3DB_classification_2944,schembl9424925,"2-[(z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-methyl-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid",CC1C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,5466987.0,,BBB-,"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-",-1.0,R13|,training,,2,802
+B3DB_classification_3074,,,CCN(CC)CCOC(=O)[C@@H]1N2C(=O)C(NC(=O)c3c(OC)cccc3OC)[C@@H]2SC1(C)C,,,BBB-,"InChI=1S/C23H33N3O6S/c1-7-25(8-2)12-13-32-22(29)18-23(3,4)33-21-17(20(28)26(18)21)24-19(27)16-14(30-5)10-9-11-15(16)31-6/h9-11,17-18,21H,7-8,12-13H2,1-6H3,(H,24,27)/t17?,18-,21-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3083,,,CCN1CCN(C(=O)N[C@H](C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2ccc(O)cc2)C(=O)C1=O,,,BBB+,"InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16?,22-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3084,,,CCN1CCN(C(=O)N[C@H](C(=O)NC2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]23)c2ccccc2)C(=O)C1=O,,,BBB-,"InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14?,15-,20-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3102,,,CCOC(=O)O[C@@H](C)OC(=O)[C@@H]1N2C(=O)C(/N=C/N3CCCCCC3)[C@@H]2SC1(C)C,,,BBB-,"InChI=1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3/b21-12+/t13-,14?,15-,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3111,,,CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,,,BBB-,"InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15?,16-,19-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3142,,,CC[C@H](Oc1ccccc1)C(=O)NC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,,,BBB-,"InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11-,12?,13-,16-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3165,schembl9754126,"(6s)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)[C@@H]2SC1,22802527.0,,BBB-,"InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12?,15-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3173,,,CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCCC2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12,,,BBB+,"InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31-32,35,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26?,27?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3174,,,CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCC[C@H](C(=O)O)C2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C29H35N3O10/c1-28(41)14-7-4-8-17(33)18(14)22(34)19-15(28)10-16-21(31(2)3)23(35)20(25(37)29(16,42)24(19)36)26(38)30-12-32-9-5-6-13(11-32)27(39)40/h4,7-8,13,15-16,21,33-34,37,41-42H,5-6,9-12H2,1-3H3,(H,30,38)(H,39,40)/t13-,15-,16-,21-,28?,29?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3175,,,CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCN(/C(N)=N/C(=N)N)CC2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,38-39,42,44-45H,7-12H2,1-3H3,(H,33,43)(H5,30,31,32,34)/t14-,15-,20-,28?,29?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3176,,,CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCN(CCO)CC2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,34-36,39,41-42H,7-14H2,1-3H3,(H,30,40)/t16-,17-,22-,28?,29?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3177,,,CN(C)[C@@H]1C(=O)C(C(=O)NCN[C@H](C(=O)NC2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]23)c2ccccc2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C39H43N5O12S/c1-37(2)29(36(53)54)44-34(52)25(35(44)57-37)42-33(51)24(16-10-7-6-8-11-16)40-15-41-32(50)23-28(47)26(43(4)5)19-14-18-22(30(48)39(19,56)31(23)49)27(46)21-17(38(18,3)55)12-9-13-20(21)45/h6-13,18-19,24-26,29,35,40,45-46,49,55-56H,14-15H2,1-5H3,(H,41,50)(H,42,51)(H,53,54)/t18-,19-,24-,25?,26-,29-,35-,38?,39?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3178,,,CN(C)[C@@H]1C(=O)C(C(=O)NCO)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-29,32,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22?,23?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3179,,,CN(C)[C@@H]1C(=O)C(C(=O)N[C@H](C(=O)O)N2CCN(CCO)CC2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C30H38N4O11/c1-29(44)14-5-4-6-17(36)18(14)22(37)19-15(29)13-16-21(32(2)3)23(38)20(25(40)30(16,45)24(19)39)27(41)31-26(28(42)43)34-9-7-33(8-10-34)11-12-35/h4-6,15-16,21,26,35-37,40,44-45H,7-13H2,1-3H3,(H,31,41)(H,42,43)/t15-,16-,21-,26-,29?,30?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3180,schembl4092521,"(4s,4as,5as)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)[C@H]3C[C@@H]12,68909028.0,,BBB-,"InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21?,22?/m0/s1",-1.0,R13|R13|,training,,2,802
+B3DB_classification_3181,,,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3182,,,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc([N+](=O)[O-])c4C[C@@H]3C[C@@H]12,,,BBB-,"InChI=1S/C21H21N3O9/c1-23(2)15-9-6-7-5-8-10(24(32)33)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(22)30/h3-4,7,9,15,25-26,29,31H,5-6H2,1-2H3,(H2,22,30)/t7-,9+,15+,21?/m1/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3183,,,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)[C@@H]3[C@H](O)[C@H]12,,,BBB-,"InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14-,17-,21?,22?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3184,,,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21?,22?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3185,demecycline,"(4s,4as,5as,6s)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,154723845.0,,BBB-,"InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-26,29,31H,6H2,1-2H3,(H2,22,30)/t8-,9-,14-,15+,21?/m0/s1",-1.0,R13|R13|,training,,2,802
+B3DB_classification_3186,,,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(ccc(N)c4O)C[C@@H]3C[C@@H]12,,,BBB-,"InChI=1S/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25-26,29,31H,5-6,22H2,1-2H3,(H2,23,30)/t8-,9+,14+,21?/m1/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3187,,,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26?,27?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3188,,,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCC[C@H](C(=O)O)C2)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C29H35N3O10/c1-28(41)14-7-4-8-17(33)18(14)22(34)19-15(28)10-16-21(31(2)3)23(35)20(25(37)29(16,42)24(19)36)26(38)30-12-32-9-5-6-13(11-32)27(39)40/h4,7-8,13,15-16,21,33,35-36,41-42H,5-6,9-12H2,1-3H3,(H,30,38)(H,39,40)/t13-,15-,16-,21-,28?,29?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3189,,,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCN(/C(N)=N/C(=N)N)CC2)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,38,40-41,44-45H,7-12H2,1-3H3,(H,33,43)(H5,30,31,32,34)/t14-,15-,20-,28?,29?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3190,,,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCN(CCO)CC2)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,34-35,37-38,41-42H,7-14H2,1-3H3,(H,30,40)/t16-,17-,22-,28?,29?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3191,,,CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28?,29?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3192,,,CN(C)[C@@H]1C(O)=C(C(=O)NCN[C@H](C(=O)NC2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]23)c2ccccc2)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C39H43N5O12S/c1-37(2)29(36(53)54)44-34(52)25(35(44)57-37)42-33(51)24(16-10-7-6-8-11-16)40-15-41-32(50)23-28(47)26(43(4)5)19-14-18-22(30(48)39(19,56)31(23)49)27(46)21-17(38(18,3)55)12-9-13-20(21)45/h6-13,18-19,24-26,29,35,40,45,47-48,55-56H,14-15H2,1-5H3,(H,41,50)(H,42,51)(H,53,54)/t18-,19-,24-,25?,26-,29-,35-,38?,39?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3193,,,CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22?,23?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3194,,,CN(C)[C@@H]1C(O)=C(C(=O)N[C@H](C(=O)O)N2CCN(CCO)CC2)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C30H38N4O11/c1-29(44)14-5-4-6-17(36)18(14)22(37)19-15(29)13-16-21(32(2)3)23(38)20(25(40)30(16,45)24(19)39)27(41)31-26(28(42)43)34-9-7-33(8-10-34)11-12-35/h4-6,15-16,21,26,35-36,38-39,44-45H,7-13H2,1-3H3,(H,31,41)(H,42,43)/t15-,16-,21-,26-,29?,30?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3195,,,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3196,,,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)[C@@H]3[C@H](O)[C@H]12,,,BBB-,"InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14-,17-,21?,22?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3197,,,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21?,22?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3198,,,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(ccc(N)c4O)C[C@@H]3C[C@@H]12,,,BBB-,"InChI=1S/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25,27-28,31H,5-6,22H2,1-2H3,(H2,23,30)/t8-,9+,14+,21?/m1/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3201,,,CN(C)c1ccc(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)C3(O)C(O)=C1C2=O,,,BBB+,"InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11+,17+,23?/m1/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3268,,,CNC(=O)C[C@H](N)C(=O)N[C@H](C(=O)NC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12)c1ccc(O)cc1,,,BBB-,"InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14?,15-,19-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3304,schembl9781915,"2-[3-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxyacetic acid",CO/N=C(/C(=O)NC1C(=O)N(OCC(=O)O)C1C)c1csc(N)n1,5745797.0,,BBB-,"InChI=1S/C12H15N5O6S/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)/b16-9+",-1.0,R13|,training,,2,802
+B3DB_classification_3305,,,CO/N=C(/C(=O)NC1C(=O)N(OCC(=O)OCC(=O)OC(C)(C)C)[C@H]1C)c1csc(N)n1,,,BBB-,"InChI=1S/C18H25N5O8S/c1-9-13(21-15(26)14(22-28-5)10-8-32-17(19)20-10)16(27)23(9)30-7-11(24)29-6-12(25)31-18(2,3)4/h8-9,13H,6-7H2,1-5H3,(H2,19,20)(H,21,26)/b22-14+/t9-,13?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3306,,,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C/Sc3n[nH]c(=O)c(=O)n3CC=O)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10+/t11?,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3307,,,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C/c3scnc3C)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3+,24-12+/t13?,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3308,,,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1ccco1,,,BBB-,"InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11+/t12?,16-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3309,,,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)C[S+]([O-])[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9+/t10?,14-,31?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3310,(6s)-3-(carbamoyloxymethyl)-7-[[(2e)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,(6s)-3-(carbamoyloxymethyl)-7-[[(2e)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1,87816516.0,,BBB+,"InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9+/t10?,14-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3311,"(6s)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6s)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@@H]12)c1csc(N)n1,87718787.0,,BBB-,"InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11+/t12?,16-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3312,"(6s)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1h-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6s)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1h-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@@H]12)c1csc(N)n1,87322965.0,,BBB+,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8+/t9?,15-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3313,,,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12+/t13?,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3314,"(6s)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6s)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)c1csc(N)n1,22819130.0,,BBB-,"InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8+/t9?,13-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3315,,,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9+/t10?,14-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3316,"(6s)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6s)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1csc(N)n1,22866641.0,,BBB-,"InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7+/t8?,11-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3317,,,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@@H]12)c1csc(NC(=O)[C@H](C)N)n1,,,BBB-,"InChI=1S/C22H28N6O8S2/c1-10(23)15(29)26-21-24-11(8-38-21)13(27-34-5)16(30)25-14-17(31)28-12(6-7-37-18(14)28)19(32)35-9-36-20(33)22(2,3)4/h6,8,10,14,18H,7,9,23H2,1-5H3,(H,25,30)(H,24,26,29)/b27-13+/t10-,14?,18-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3318,,,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O[C@@H](C)OC(C)=O)=C(COC(N)=O)CS[C@@H]12)c1ccco1,,,BBB-,"InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13+/t10-,14?,18-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3319,,,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O[C@H](C)OC(=O)C(C)(C)OC)=C(COC(N)=O)CS[C@@H]12)c1ccco1,,,BBB-,"InChI=1S/C23H28N4O11S/c1-11(38-21(31)23(2,3)33-4)37-20(30)16-12(9-36-22(24)32)10-39-19-15(18(29)27(16)19)25-17(28)14(26-34-5)13-7-6-8-35-13/h6-8,11,15,19H,9-10H2,1-5H3,(H2,24,32)(H,25,28)/b26-14+/t11-,15?,19-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3320,"2-[3-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxyacetic acid","2-[3-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxyacetic acid",CO/N=C(\C(=O)NC1C(=O)N(OCC(=O)O)C1C)c1csc(N)n1,9587943.0,,BBB-,"InChI=1S/C12H15N5O6S/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)/b16-9-",-1.0,R13|,training,,2,802
+B3DB_classification_3321,,,CO/N=C(\C(=O)NC1C(=O)N(OCC(=O)OCC(=O)OC(C)(C)C)C1C)c1csc(N)n1,,,BBB-,"InChI=1S/C18H25N5O8S/c1-9-13(21-15(26)14(22-28-5)10-8-32-17(19)20-10)16(27)23(9)30-7-11(24)29-6-12(25)31-18(2,3)4/h8-9,13H,6-7H2,1-5H3,(H2,19,20)(H,21,26)/b22-14-",-1.0,R13|,training,,2,802
+B3DB_classification_3322,,,CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C/Sc3n[nH]c(=O)c(=O)n3CC=O)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11?,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3323,,,CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C\c3scnc3C)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13?,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3324,schembl6567051,"(6s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8?,12-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3325,schembl6245268,"(6s)-3-(acetyloxymethyl)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1,9868614.0,,BBB-,"InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10?,14-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3326,,,CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)C[S+]([O-])[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10?,14-,31?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3327,schembl5330212,(6s)-3-(carbamoyloxymethyl)-7-[[(2z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1,22791998.0,,BBB-,"InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10?,14-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3328,schembl4729007,"(6s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@@H]12)c1csc(N)n1,18652569.0,,BBB-,"InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12?,16-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3329,schembl4811952,"(6s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10?,14-/m0/s1",-1.0,R13|R13|,training,,2,802
+B3DB_classification_3330,schembl2006478,"(6s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1h-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@@H]12)c1csc(N)n1,18645692.0,,BBB-,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9?,15-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3331,schembl8768620,"(6s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)c1csc(N)n1,22851841.0,,BBB-,"InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9?,13-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3332,,,CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9-/t10?,14-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3333,schembl3731467,"(6s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1csc(N)n1,22824023.0,,BBB-,"InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8?,11-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3334,,,CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O[C@@H](C)OC(C)=O)=C(COC(N)=O)CS[C@@H]12)c1ccco1,,,BBB-,"InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10-,14?,18-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3335,cefetamet,"(6s,7s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m0/s1",-1.0,R13|R27|R30|,training,,2,802
+B3DB_classification_3336,,,CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1ccco1,,,BBB-,"InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11-/t12-,16-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3353,,,COC1(NC(=O)C2SC(=C(C#N)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21,,,BBB-,"InChI=1S/C17H15N7O7S4/c1-23-16(20-21-22-23)33-5-6-4-32-15-17(31-2,14(30)24(15)8(6)11(28)29)19-9(25)13-34-12(35-13)7(3-18)10(26)27/h13,15H,4-5H2,1-2H3,(H,19,25)(H,26,27)(H,28,29)/t13?,15-,17?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3354,,,COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21,,,BBB-,"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?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3355,,,COC1(NC(=O)CSC(F)(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@H]21,,,BBB-,"InChI=1S/C15H17F3N6O7S2/c1-30-14(19-8(26)6-33-15(16,17)18)11(29)24-9(10(27)28)7(4-31-12(14)24)5-32-13-20-21-22-23(13)2-3-25/h12,25H,2-6H2,1H3,(H,19,26)(H,27,28)/t12-,14?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3356,,,COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@H]21,,,BBB-,"InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3357,(6s)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,(6s)-7-[[2-(cyanomethylsulfanyl)acetyl]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)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21,139024991.0,,BBB-,"InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3358,,,COC1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21,,,BBB-,"InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14+,16?/m1/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3359,schembl11223104,(6s)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]21,22799667.0,,BBB-,"InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3360,,,COC1(NC(=O)[C@@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@H]21,,,BBB-,"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)/t12-,18-,20?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3361,,,COC1(NC(=O)[C@@H](C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]21,,,BBB-,"InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8-,9-,14-,16?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3370,,,COCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)[C@@H]2SC1,,,BBB-,"InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8?,12-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3371,schembl2015784,"(6s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",COCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OC)c3csc(N)n3)[C@@H]2SC1,,,BBB-,"InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9?,13-/m0/s1",-1.0,R13|R13|,training,,2,802
+B3DB_classification_3372,"(6s,7s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6s,7s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",COCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@@H]2SC1,73952178.0,,BBB-,"InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3373,,,COCCCC(=O)O[C@H](C)OC(=O)C1=C(COC(N)=O)CS[C@H]2C(NC(=O)/C(=N\OC)c3ccco3)C(=O)N12,,,BBB-,"InChI=1S/C23H28N4O11S/c1-12(37-15(28)7-5-8-33-2)38-22(31)18-13(10-36-23(24)32)11-39-21-17(20(30)27(18)21)25-19(29)16(26-34-3)14-6-4-9-35-14/h4,6,9,12,17,21H,5,7-8,10-11H2,1-3H3,(H2,24,32)(H,25,29)/b26-16-/t12-,17?,21-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3377,,,COCOC(=O)[C@@H]1N2C(=O)C(N3C(=O)C(c4ccccc4)NC3(C)C)[C@@H]2SC1(C)C,,,BBB-,"InChI=1S/C21H27N3O5S/c1-20(2)15(19(27)29-11-28-5)23-17(26)14(18(23)30-20)24-16(25)13(22-21(24,3)4)12-9-7-6-8-10-12/h6-10,13-15,18,22H,11H2,1-5H3/t13?,14?,15-,18-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3378,,,COCOC(=O)[C@@H]1N2C(=O)[C@H](N3C(=O)C(c4ccc(O)cc4)NC3(C)C)[C@@H]2SC1(C)C,,,BBB-,"InChI=1S/C21H27N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,22,25H,10H2,1-5H3/t13?,14-,15-,18-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3384,,,CO[C@H](C(=O)NC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12)c1ccc(Cl)c(Cl)c1,,,BBB-,"InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10?,11-,12-,15-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3464,,,COc1cccc(OC)c1C(=O)NC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,,,BBB-,"InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11?,12-,15-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3532,,,C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21,,,BBB-,"InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15+,17+,22?/m1/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3533,,,C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21,,,BBB-,"InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-28,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15+,17+,22?/m1/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3553,,,C[C@H](Oc1ccccc1)C(=O)NC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,,,BBB-,"InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9-,11?,12-,15-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3597,,,Cc1cc(=O)c(C(=O)N[C@H](C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2ccc(O)cc2)c[nH]1,,,BBB-,"InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18?,23-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3598,zinc11616623,"(6s,7s)-7-[[(2s)-2-(4-hydroxyphenyl)-2-[(6-methyl-4-oxo-1h-pyridine-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cc1cc(=O)c(C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2ccc(O)cc2)c[nH]1,124349235.0,,BBB-,"InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3617,,,Cc1cnn(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,,,BBB-,"InChI=1S/C19H18Cl2N4O4S/c1-8-7-22-25(13-9(20)5-4-6-10(13)21)12(8)15(26)23-11-16(27)24-14(18(28)29)19(2,3)30-17(11)24/h4-7,11,14,17H,1-3H3,(H,23,26)(H,28,29)/t11?,14-,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3626,ak01050732,"(6s)-7-[[2-(3,5-dichloro-4-oxopyridin-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@@H]3SC2)s1,137706183.0,,BBB-,"InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12?,16-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3627,schembl3894722,"(6s)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)[C@@H]3SC2)s1,16757645.0,,BBB-,"InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9?,12-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3628,,,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)[C@@H](N)c4ccc(O)cc4)[C@@H]3SC2)s1,,,BBB-,"InChI=1S/C19H19N5O5S3/c1-8-22-23-19(32-8)31-7-10-6-30-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(20)9-2-4-11(25)5-3-9/h2-5,12-13,17,25H,6-7,20H2,1H3,(H,21,26)(H,28,29)/t12-,13?,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3629,,,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)[C@@H](O)c4ccccc4)[C@@H]3SC2)s1,,,BBB-,"InChI=1S/C19H18N4O5S3/c1-9-21-22-19(31-9)30-8-11-7-29-17-12(16(26)23(17)13(11)18(27)28)20-15(25)14(24)10-5-3-2-4-6-10/h2-6,12,14,17,24H,7-8H2,1H3,(H,20,25)(H,27,28)/t12?,14-,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3630,,,Cc1nnc(SCC2=C(C(=O)OCc3oc(=O)oc3C)N3C(=O)C(NC(=O)[C@@H](OC(=O)[C@H](C)N)c4ccccc4)[C@@H]3SC2)s1,,,BBB-,"InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)/t12-,18?,20-,23-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3632,,,Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)C(NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1(C)C,,,BBB-,"InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14?,15-,18-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3634,,,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,,,BBB-,"InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13?,14-,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3635,,,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,,,BBB-,"InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13?,14-,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3636,"(2s,5s)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","(2s,5s)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,6993146.0,,BBB-,"InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13?,14-,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3637,,,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,,,BBB-,"InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13?,14-,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3647,,,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)CS/C=C/C#N)[C@@H]2SC1,,,BBB-,"InChI=1S/C15H15N7O4S3/c1-21-15(18-19-20-21)29-6-8-5-28-13-10(12(24)22(13)11(8)14(25)26)17-9(23)7-27-4-2-3-16/h2,4,10,13H,5-7H2,1H3,(H,17,23)(H,25,26)/b4-2+/t10?,13-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3648,,,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)CS/C=C\C#N)[C@@H]2SC1,,,BBB-,"InChI=1S/C15H15N7O4S3/c1-21-15(18-19-20-21)29-6-8-5-28-13-10(12(24)22(13)11(8)14(25)26)17-9(23)7-27-4-2-3-16/h2,4,10,13H,5-7H2,1H3,(H,17,23)(H,25,26)/b4-2-/t10?,13-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3649,schembl11521900,(6s)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(F)(F)F)[C@@H]2SC1,53876690.0,,BBB-,"InChI=1S/C13H13F3N6O4S3/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26)/t7?,10-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3650,,,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@@H](O)c3ccccc3)[C@@H]2SC1,,,BBB-,"InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11?,13-,16-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3667,carumonam,"2-[(e)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid",NC(=O)OCC1C(NC(=O)/C(=N/OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,5353477.0,,BBB-,"InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7+",-1.0,R13|,training,,2,802
+B3DB_classification_3668,87638-04-8,"2-[(z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid",NC(=O)OCC1C(NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,6244162.0,,BBB-,"InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-",-1.0,R13|,training,,2,802
+B3DB_classification_3689,schembl10760133,(6s)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@@H]12,54311272.0,,BBB-,"InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15?,18-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3696,,,N[C@H](C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cnn[nH]3)CS[C@@H]12)c1ccc(O)cc1,,,BBB-,"InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13?,17-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3697,,,N[C@H](C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CC[C@@H]12)c1ccccc1,,,BBB-,"InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12?/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3698,schembl8478823,(6s)-7-[[(2s)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,N[C@H](C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12)c1ccccc1,22802332.0,,BBB-,"InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10?,14-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3707,,,Nc1nc(/C(=C/CC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCS[C@@H]23)cs1,,,BBB-,"InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10?,13-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3708,,,Nc1nc(/C(=C\CC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCS[C@@H]23)cs1,,,BBB-,"InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1+/t10?,13-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3728,schembl11523038,"(6s)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-3-(1h-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(CSc3ncn[nH]3)CS[C@@H]12,54367653.0,,BBB-,"InChI=1S/C16H15N5O4S3/c22-10(4-9-2-1-3-26-9)19-11-13(23)21-12(15(24)25)8(5-27-14(11)21)6-28-16-17-7-18-20-16/h1-3,7,11,14H,4-6H2,(H,19,22)(H,24,25)(H,17,18,20)/t11?,14-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3729,schembl11033793,"(6s)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@@H]12,53787429.0,,BBB-,"InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8?,11-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_3731,,,O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@H]2C(NC(=O)[C@@H](O)c3ccccc3)C(=O)N12,,,BBB-,"InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11?,13-,16-/m0/s1",-1.0,R13|,training,,2,802
+B3DB_classification_4114,methacycline (metacycline),"4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",C=C1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12,54676011.0,,BBB-,"InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31)",-1.0,R19|R14|R23|R27|,training,,2,802
+B3DB_classification_4115,cefdinir,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1,6803597.0,,BBB-,"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)",-1.0,R19|R14|R27|,training,,2,802
+B3DB_classification_4116,cefixime,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1,2675.0,,BBB-,"InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)",-1.0,R19|R14|R27|,training,,2,802
+B3DB_classification_4187,"(6r,7r)-3-(acetyloxymethyl)-7-[[(2r)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1,3309686.0,,BBB-,"InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)",-1.0,R19|R14|R23|R27|,training,,2,802
+B3DB_classification_4188,cefacetrile,3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CC#N)C2SC1,13035349.0,,BBB-,"InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)",-1.0,R19|R23|R27|,training,,2,802
+B3DB_classification_4189,cephapirin (cefapirin),3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1,2616.0,,BBB-,"InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)",-1.0,R19|R23|R27|,training,,2,802
+B3DB_classification_4190,cefaloram,3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1,4774845.0,,BBB-,"InChI=1S/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4191,cefalotin,3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1,2612.0,,BBB-,"InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)",-1.0,R19|R23|R27|,training,,2,802
+B3DB_classification_4192,cefoxazole,"3-(acetyloxymethyl)-7-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3c(-c4ccccc4Cl)noc3C)C2SC1,13489315.0,,BBB-,"InChI=1S/C21H18ClN3O7S/c1-9-14(15(24-32-9)12-5-3-4-6-13(12)22)18(27)23-16-19(28)25-17(21(29)30)11(7-31-10(2)26)8-33-20(16)25/h3-6,16,20H,7-8H2,1-2H3,(H,23,27)(H,29,30)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4197,pivmecillinam,"2,2-dimethylpropanoyloxymethyl 6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C,4857.0,,BBB-,"InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3",-1.0,R19|R6|R14|R23|R27|,training,,2,802
+B3DB_classification_4198,pivampicillin,"2,2-dimethylpropanoyloxymethyl 6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C,4490793.0,,BBB-,"InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)",-1.0,R19|R23|R27|,training,,2,802
+B3DB_classification_4205,fibracillin,"6-[[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccccc1,77912929.0,,BBB-,"InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4206,schembl2109738,"3,3-dimethyl-6-[(2-methyl-2-phenoxypropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC(C)(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,20534641.0,,BBB-,"InChI=1S/C18H22N2O5S/c1-17(2,25-10-8-6-5-7-9-10)16(24)19-11-13(21)20-12(15(22)23)18(3,4)26-14(11)20/h5-9,11-12,14H,1-4H3,(H,19,24)(H,22,23)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4208,tobicillin,"[3-(2-methylpropanoyloxymethyl)phenyl] 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC(C)C(=O)OCc1cccc(OC(=O)C2N3C(=O)C(NC(=O)Cc4ccccc4)C3SC2(C)C)c1,78172632.0,,BBB-,"InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4212,furbucillin,"6-[[2-(furan-2-carbonyloxy)-4-methylpentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC(C)CC(OC(=O)c1ccco1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,53464011.0,,BBB-,"InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4225,tigemonam,,CC1(C)C(NCC(=NOCC(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O,,,BBB-,"InChI=1S/C12H17N5O8S2/c1-12(2)9(10(20)17(12)25-27(21,22)23)14-3-6(16-24-4-8(18)19)7-5-26-11(13)15-7/h5,9,14H,3-4H2,1-2H3,(H2,13,15)(H,18,19)(H,21,22,23)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4241,oxetacillin,"6-[4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(N3C(=O)C(c4ccc(O)cc4)NC3(C)C)C(=O)N2C1C(=O)O,15582447.0,,BBB-,"InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4242,hetacillin,"6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2C1C(=O)O,3596.0,,BBB-,"InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)",-1.0,R19|R14|R23|R27|,training,,2,802
+B3DB_classification_4243,amdinocillin,"6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O,12877832.0,,BBB-,"InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)",-1.0,R19|R23|R27|,training,,2,802
+B3DB_classification_4244,schembl4936924,"6-[[3-(2,3-dihydro-1h-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2C1C(=O)O,2575.0,,BBB-,"InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)",-1.0,R19|R14|R27|,training,,2,802
+B3DB_classification_4245,carfecillin,"3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2C1C(=O)O,30729.0,,BBB-,"InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4246,"4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3,3-dimethyl-7-oxo-, d-","6-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C(N)C3=CCC=CC3)C(=O)N2C1C(=O)O,12876376.0,,BBB-,"InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4247,26787-78-0 (anhydrous),"6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O,2171.0,,BBB-,"InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)",-1.0,R19|R14|R27|R36|,training,,2,802
+B3DB_classification_4248,amiloride,"6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O,2174.0,,BBB-,"InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)",-1.0,R19|R14|R27|R36|,training,,2,802
+B3DB_classification_4249,talampicillin,"(3-oxo-1h-2-benzofuran-1-yl) 6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OC1OC(=O)c2ccccc21,5373.0,,BBB-,"InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4250,76497-13-7,"(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)oxymethyl 6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C,2175.0,,BBB-,"InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)",-1.0,R19|R14|R27|,training,,2,802
+B3DB_classification_4251,fumoxicillin,"6-[[2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C(N=Cc3ccco3)c3ccc(O)cc3)C(=O)N2C1C(=O)O,73656955.0,,BBB-,"InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4252,pirbenicillin,"6-[[2-[[2-[[amino(pyridin-4-yl)methylidene]amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C(NC(=O)CN=C(N)c3ccncc3)c3ccccc3)C(=O)N2C1C(=O)O,41340.0,,BBB-,"InChI=1S/C24H26N6O5S/c1-24(2)18(23(34)35)30-21(33)17(22(30)36-24)29-20(32)16(13-6-4-3-5-7-13)28-15(31)12-27-19(25)14-8-10-26-11-9-14/h3-11,16-18,22H,12H2,1-2H3,(H2,25,27)(H,28,31)(H,29,32)(H,34,35)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4253,rotamicillin,"3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetyl]amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C(NC(=O)Cc3ccc(C4=NCCCN4)cc3)c3ccccc3)C(=O)N2C1C(=O)O,78300513.0,,BBB-,"InChI=1S/C28H31N5O5S/c1-28(2)22(27(37)38)33-25(36)21(26(33)39-28)32-24(35)20(17-7-4-3-5-8-17)31-19(34)15-16-9-11-18(12-10-16)23-29-13-6-14-30-23/h3-5,7-12,20-22,26H,6,13-15H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)(H,37,38)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4254,mezlocillin,"3,3-dimethyl-6-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C(NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2C1C(=O)O,43085.0,,BBB-,"InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4255,piroxicillin,"6-[[2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1h-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C(NC(=O)Nc3cnc(Nc4ccc(S(N)(=O)=O)cc4)[nH]c3=O)c3ccc(O)cc3)C(=O)N2C1C(=O)O,12837522.0,,BBB-,"InChI=1S/C27H28N8O9S2/c1-27(2)19(24(40)41)35-22(39)18(23(35)45-27)32-21(38)17(12-3-7-14(36)8-4-12)33-26(42)31-16-11-29-25(34-20(16)37)30-13-5-9-15(10-6-13)46(28,43)44/h3-11,17-19,23,36H,1-2H3,(H,32,38)(H,40,41)(H2,28,43,44)(H2,31,33,42)(H2,29,30,34,37)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4256,apalcillin,"3,3-dimethyl-7-oxo-6-[[2-[(4-oxo-1h-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C(NC(=O)c3c[nH]c4cccnc4c3=O)c3ccccc3)C(=O)N2C1C(=O)O,13051277.0,,BBB-,"InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4257,piridicillin,"6-[[2-[[6-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]-2-oxo-1h-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C(NC(=O)c3ccc(-c4ccc(S(=O)(=O)N(CCO)CCO)cc4)[nH]c3=O)c3ccc(O)cc3)C(=O)N2C1C(=O)O,91994906.0,,BBB-,"InChI=1S/C32H35N5O11S2/c1-32(2)25(31(45)46)37-29(44)24(30(37)49-32)35-28(43)23(18-3-7-19(40)8-4-18)34-27(42)21-11-12-22(33-26(21)41)17-5-9-20(10-6-17)50(47,48)36(13-15-38)14-16-39/h3-12,23-25,30,38-40H,13-16H2,1-2H3,(H,33,41)(H,34,42)(H,35,43)(H,45,46)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4258,suncillin,"3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(sulfoamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C(NS(=O)(=O)O)c3ccccc3)C(=O)N2C1C(=O)O,20209724.0,,BBB-,"InChI=1S/C16H19N3O7S2/c1-16(2)11(15(22)23)19-13(21)10(14(19)27-16)17-12(20)9(18-28(24,25)26)8-6-4-3-5-7-8/h3-7,9-11,14,18H,1-2H3,(H,17,20)(H,22,23)(H,24,25,26)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4259,fenbenicillin,,CC1(C)SC2C(NC(=O)C(Oc3ccccc3)c3ccccc3)C(=O)C2C1C(=O)O,,,BBB-,"InChI=1S/C23H23NO5S/c1-23(2)16(22(27)28)15-18(25)17(20(15)30-23)24-21(26)19(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,19-20H,1-2H3,(H,24,26)(H,27,28)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4260,sulbenicillin,"3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1C(=O)O,5317.0,,BBB-,"InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)",-1.0,R19|R6|R27|,training,,2,802
+B3DB_classification_4261,mls002694856,"6-[(1-aminocyclohexanecarbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C3(N)CCCCC3)C(=O)N2C1C(=O)O,2748.0,,BBB-,"InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)",-1.0,R19|R14|R23|R27|,training,,2,802
+B3DB_classification_4262,amantocillin,"6-[(3-aminoadamantane-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C34CC5CC(CC(N)(C5)C3)C4)C(=O)N2C1C(=O)O,20056959.0,,BBB-,"InChI=1S/C19H27N3O4S/c1-17(2)12(15(24)25)22-13(23)11(14(22)27-17)21-16(26)18-4-9-3-10(5-18)7-19(20,6-9)8-18/h9-12,14H,3-8,20H2,1-2H3,(H,21,26)(H,24,25)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4263,adicillin,"6-[(5-amino-5-carboxypentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)CCCC(N)C(=O)O)C(=O)N2C1C(=O)O,270631.0,,BBB-,"InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4264,phenoxymethylpenicillin,"3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O,4731.0,,BBB-,"InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)",-1.0,R19|R28|R14|R27|,training,,2,802
+B3DB_classification_4265,schembl34286,"6-[(3-carboxyquinoxaline-2-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)c3nc4ccccc4nc3C(=O)O)C(=O)N2C1C(=O)O,21119975.0,,BBB-,"InChI=1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4266,tazobactam,"3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O,4836.0,,BBB-,"InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)",-1.0,R19|R23|R27|,training,,2,802
+B3DB_classification_4283,chembl1161461,"7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1,2673.0,,BBB-,"InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)",-1.0,R19|R19|R28|R14|R23|R27|R27|R36|,training,,2,802
+B3DB_classification_4284,cefedrolor,7-[[2-amino-2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)c(Cl)c3)C2SC1,13502783.0,,BBB-,"InChI=1S/C16H16ClN3O5S/c1-6-5-26-15-11(14(23)20(15)12(6)16(24)25)19-13(22)10(18)7-2-3-9(21)8(17)4-7/h2-4,10-11,15,21H,5,18H2,1H3,(H,19,22)(H,24,25)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4285,cefadroxil,7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,2610.0,,BBB-,"InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4286,cefsumide,7-[[2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3cccc(NS(C)(=O)=O)c3)C2SC1,20524215.0,,BBB-,"InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4287,cefrotil,"3-methyl-8-oxo-7-[[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(C4=NCCCN4)cc3)C2SC1,78169452.0,,BBB-,"InChI=1S/C20H22N4O4S/c1-11-10-29-19-15(18(26)24(19)16(11)20(27)28)23-14(25)9-12-3-5-13(6-4-12)17-21-7-2-8-22-17/h3-6,15,19H,2,7-10H2,1H3,(H,21,22)(H,23,25)(H,27,28)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4288,cefalexin,,CC1=C(C(=O)OCC(=O)OC(C)(C)C)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1,,,BBB-,"InChI=1S/C22H27N3O6S/c1-12-11-32-20-16(24-18(27)15(23)13-8-6-5-7-9-13)19(28)25(20)17(12)21(29)30-10-14(26)31-22(2,3)4/h5-9,15-16,20H,10-11,23H2,1-4H3,(H,24,27)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4292,aztreonam,"2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-methyl-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid",CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,2274.0,,BBB-,"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4325,cefprozil,7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,2646.0,,BBB-,"InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)",-1.0,R19|R14|R27|,training,,2,802
+B3DB_classification_4373,cefcapene,"7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CCC=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1csc(N)n1,53420943.0,,BBB-,"InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4407,dan 523; methicillin 2-(diethylamino)ethyl ester,"2-(diethylamino)ethyl 6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CCN(CC)CCOC(=O)C1N2C(=O)C(NC(=O)c3c(OC)cccc3OC)C2SC1(C)C,74411769.0,,BBB-,"InChI=1S/C23H33N3O6S/c1-7-25(8-2)12-13-32-22(29)18-23(3,4)33-21-17(20(28)26(18)21)24-19(27)16-14(30-5)10-9-11-15(16)31-6/h9-11,17-18,21H,7-8,12-13H2,1-6H3,(H,24,27)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4411,cefoperazone impurity f,"7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O,2630.0,,BBB-,"InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)",-1.0,R19|R23|R27|R36|,training,,2,802
+B3DB_classification_4412,piperacillin,"6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O,4835.0,,BBB-,"InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)",-1.0,R19|R27|R36|,training,,2,802
+B3DB_classification_4420,bacmecillinam,"1-ethoxycarbonyloxyethyl 6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C,23447001.0,,BBB-,"InChI=1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4426,nafcillin,"6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,23568.0,,BBB-,"InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)",-1.0,R19|R19|R28|R23|R27|,training,,2,802
+B3DB_classification_4437,apicycline,"2-[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetic acid",CN(C)C1C(=O)C(C(=O)NC(C(=O)O)N2CCN(CCO)CC2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,54708152.0,,BBB-,"InChI=1S/C30H38N4O11/c1-29(44)14-5-4-6-17(36)18(14)22(37)19-15(29)13-16-21(32(2)3)23(38)20(25(40)30(16,45)24(19)39)27(41)31-26(28(42)43)34-9-7-33(8-10-34)11-12-35/h4-6,15-16,21,26,35-37,40,44-45H,7-13H2,1-3H3,(H,31,41)(H,42,43)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4438,pecocycline,"1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid",CN(C)C1C(=O)C(C(=O)NCN2CCCC(C(=O)O)C2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,54688708.0,,BBB-,"InChI=1S/C29H35N3O10/c1-28(41)14-7-4-8-17(33)18(14)22(34)19-15(28)10-16-21(31(2)3)23(35)20(25(37)29(16,42)24(19)36)26(38)30-12-32-9-5-6-13(11-32)27(39)40/h4,7-8,13,15-16,21,33-34,37,41-42H,5-6,9-12H2,1-3H3,(H,30,38)(H,39,40)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4439,doxycycline,"4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-n-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)C1C(=O)C(C(=O)NCN2CCCC2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,54687414.0,,BBB-,"InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31-32,35,37-38H,4-5,9-12H2,1-3H3,(H,28,36)",-1.0,R19|R23|R27|R36|,training,,2,802
+B3DB_classification_4440,db-086626,"6-[[2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CN(C)C1C(=O)C(C(=O)NCNC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,54716881.0,,BBB-,"InChI=1S/C39H43N5O12S/c1-37(2)29(36(53)54)44-34(52)25(35(44)57-37)42-33(51)24(16-10-7-6-8-11-16)40-15-41-32(50)23-28(47)26(43(4)5)19-14-18-22(30(48)39(19,56)31(23)49)27(46)21-17(38(18,3)55)12-9-13-20(21)45/h6-13,18-19,24-26,29,35,40,45-46,49,55-56H,14-15H2,1-5H3,(H,41,50)(H,42,51)(H,53,54)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4441,"lymecycline, antibiotic for culture media use only","2-amino-6-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]hexanoic acid",CN(C)C1C(=O)C(C(=O)NCNCCCCC(N)C(=O)O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,54724371.0,,BBB-,"InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34-35,38,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)",-1.0,R19|R23|R27|,training,,2,802
+B3DB_classification_4442,ft-0774985,"7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-n-(hydroxymethyl)-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)C1C(=O)C(C(=O)NCO)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12,76169525.0,,BBB-,"InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-29,32,34-35H,6-7H2,1-3H3,(H,25,33)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4443,cefoxitin,"7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12,54677440.0,,BBB-,"InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)",-1.0,R19|R27|R36|,training,,2,802
+B3DB_classification_4444,demeclocycline hydrochloride,"7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12,54680103.0,,BBB-,"InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)",-1.0,R19|R19|R28|R14|R23|R27|R36|,training,,2,802
+B3DB_classification_4445,nitrocycline,"4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc([N+](=O)[O-])c4CC3CC12,54707151.0,,BBB-,"InChI=1S/C21H21N3O9/c1-23(2)15-9-6-7-5-8-10(24(32)33)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(22)30/h3-4,7,9,15,25-26,29,31H,5-6H2,1-2H3,(H2,22,30)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4446,79-57-2,"4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3C(O)C12,54686003.0,,BBB-,"InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)",-1.0,R19|R14|R23|R27|R36|,training,,2,802
+B3DB_classification_4447,tetracycline hydrochloride,"4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,54685734.0,,BBB-,"InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)",-1.0,R19|R14|R23|R27|R36|,training,,2,802
+B3DB_classification_4448,demecycline,"4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(O)C3CC12,54680095.0,,BBB-,"InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-26,29,31H,6H2,1-2H3,(H2,22,30)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4449,amicycline,"9-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(ccc(N)c4O)CC3CC12,54707148.0,,BBB-,"InChI=1S/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25-26,29,31H,5-6,22H2,1-2H3,(H2,23,30)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4455,cefotiam,"7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)C2SC1,2635.0,,BBB-,"InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)",-1.0,R19|R23|R27|,training,,2,802
+B3DB_classification_4457,etamocycline,"4-(dimethylamino)-n-[[2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl-methylamino]ethyl-methylamino]methyl]-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(CCN(C)CNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC2C(N(C)C)C1=O)CNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC2C(N(C)C)C1=O,54720851.0,,BBB-,"InChI=1S/C50H60N6O16/c1-47(69)21-11-9-13-27(57)29(21)37(59)31-23(47)17-25-35(53(3)4)39(61)33(43(65)49(25,71)41(31)63)45(67)51-19-55(7)15-16-56(8)20-52-46(68)34-40(62)36(54(5)6)26-18-24-32(42(64)50(26,72)44(34)66)38(60)30-22(48(24,2)70)12-10-14-28(30)58/h9-14,23-26,35-36,57-60,65-66,69-72H,15-20H2,1-8H3,(H,51,67)(H,52,68)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4481,aspoxicillin,"6-[[2-[[2-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CNC(=O)CC(N)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccc(O)cc1,2245.0,,BBB-,"InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4501,clometocillin,"6-[[2-(3,4-dichlorophenyl)-2-methoxyacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",COC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccc(Cl)c(Cl)c1,6431808.0,,BBB-,"InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4503,"temocillin, antibiotic for culture media use only","6-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",COC1(NC(=O)C(C(=O)O)c2ccsc2)C(=O)N2C(C(=O)O)C(C)(C)SC21,13712660.0,,BBB-,"InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4504,cephalosporin-c,,COC1(NC(=O)C2SC(=C(C#N)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,,,BBB-,"InChI=1S/C17H15N7O7S4/c1-23-16(20-21-22-23)33-5-6-4-32-15-17(31-2,14(30)24(15)8(6)11(28)29)19-9(25)13-34-12(35-13)7(3-18)10(26)27/h13,15H,4-5H2,1-2H3,(H,19,25)(H,26,27)(H,28,29)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4505,ctk8a5118,7-[[2-(difluoromethylsulfanyl)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21,4252.0,,BBB-,"InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4506,ctk7d0713,7-[[2-(cyanomethylsulfanyl)acetyl]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)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,2626.0,,BBB-,"InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)",-1.0,R19|R23|R27|,training,,2,802
+B3DB_classification_4507,75481-73-1,7-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]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)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,2627.0,,BBB-,"InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4508,schembl7766649,3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21,2638.0,,BBB-,"InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)",-1.0,R19|R23|R27|R36|,training,,2,802
+B3DB_classification_4528,cefdaloxime,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",COCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1,85037940.0,,BBB-,"InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4529,cefpodoxime,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",COCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1,54547.0,,BBB-,"InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)",-1.0,R19|R14|R27|,training,,2,802
+B3DB_classification_4532,sarpicillin,"methoxymethyl 6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",COCOC(=O)C1N2C(=O)C(N3C(=O)C(c4ccccc4)NC3(C)C)C2SC1(C)C,60885.0,,BBB-,"InChI=1S/C21H27N3O5S/c1-20(2)15(19(27)29-11-28-5)23-17(26)14(18(23)30-20)24-16(25)13(22-21(24,3)4)12-9-7-6-8-10-12/h6-10,13-15,18,22H,11H2,1-5H3",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4534,oximonam,"2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxyacetic acid",CON=C(C(=O)NC1C(=O)N(OCC(=O)O)C1C)c1csc(N)n1,3047808.0,,BBB-,"InChI=1S/C12H15N5O6S/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4535,gloximonam,"tert-butyl 2-[2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxyacetyl]oxyacetate",CON=C(C(=O)NC1C(=O)N(OCC(=O)OCC(=O)OC(C)(C)C)C1C)c1csc(N)n1,78393507.0,,BBB-,"InChI=1S/C18H25N5O8S/c1-9-13(21-15(26)14(22-28-5)10-8-32-17(19)20-10)16(27)23(9)30-7-11(24)29-6-12(25)31-18(2,3)4/h8-9,13H,6-7H2,1-5H3,(H2,19,20)(H,21,26)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4536,cefetamet,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)c1csc(N)n1,53396029.0,,BBB-,"InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)",-1.0,R19|R14|R27|,training,,2,802
+B3DB_classification_4537,ceftiolene,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-[[5,6-dioxo-4-(2-oxoethyl)-1h-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=CSc3n[nH]c(=O)c(=O)n3CC=O)CSC12)c1csc(N)n1,54434665.0,,BBB-,"InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4538,cefditoren,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=Cc3scnc3C)CSC12)c1csc(N)n1,53432469.0,,BBB-,"InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)",-1.0,R19|R14|R27|,training,,2,802
+B3DB_classification_4539,cefuracetime,3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1ccco1,76376633.0,,BBB-,"InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4540,chloramphenicol,"3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,2632.0,,BBB-,"InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)",-1.0,R19|R27|R36|,training,,2,802
+B3DB_classification_4541,ceftioxide,"3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)C[S+]([O-])C12)c1csc(N)n1,78071565.0,,BBB-,"InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4542,cefuroxime,3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1,2659.0,,BBB-,"InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)",-1.0,R19|R27|R36|,training,,2,802
+B3DB_classification_4543,ceftiofur,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1,5073094.0,,BBB-,"InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4544,cefuzonam,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CSC12)c1csc(N)n1,53395236.0,,BBB-,"InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4545,ceftriaxone,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1h-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CSC12)c1csc(N)n1,2657.0,,BBB-,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)",-1.0,R19|R27|R36|,training,,2,802
+B3DB_classification_4546,cefodizime,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1,2628.0,,BBB-,"InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4547,cefmenoxime,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1,2624.0,,BBB-,"InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4548,ceftetrame,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyltetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CSC12)c1csc(N)n1,54486399.0,,BBB-,"InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4549,ceftizoxime,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(N)n1,2655.0,,BBB-,"InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4550,cefuroxime-pivoxetil,1-(2-methoxy-2-methylpropanoyl)oxyethyl 3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate,CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(=O)C(C)(C)OC)=C(COC(N)=O)CSC12)c1ccco1,4630416.0,,BBB-,"InChI=1S/C23H28N4O11S/c1-11(38-21(31)23(2,3)33-4)37-20(30)16-12(9-36-22(24)32)10-39-19-15(18(29)27(16)19)25-17(28)14(26-34-5)13-7-6-8-35-13/h6-8,11,15,19H,9-10H2,1-5H3,(H2,24,32)(H,25,28)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4551,cefuroxime-axetil,1-acetyloxyethyl 3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate,CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1,3379942.0,,BBB-,"InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)",-1.0,R19|R14|R27|,training,,2,802
+B3DB_classification_4552,ceftizoxime alapivoxil (ky020),"2,2-dimethylpropanoyloxymethyl 7-[[2-[2-(2-aminopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCSC12)c1csc(NC(=O)C(C)N)n1,53394888.0,,BBB-,"InChI=1S/C22H28N6O8S2/c1-10(23)15(29)26-21-24-11(8-38-21)13(27-34-5)16(30)25-14-17(31)28-12(6-7-37-18(14)28)19(32)35-9-36-20(33)22(2,3)4/h6,8,10,14,18H,7,9,23H2,1-5H3,(H,25,30)(H,24,26,29)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4585,cefpiramide,7-[[2-(4-hydroxyphenyl)-2-[(6-methyl-4-oxo-1h-pyridine-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,Cc1cc(=O)c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)c[nH]1,2642.0,,BBB-,"InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4593,prazocillin,"6-[[2-(2,6-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1cnn(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,10322427.0,,BBB-,"InChI=1S/C19H18Cl2N4O4S/c1-8-7-22-25(13-9(20)5-4-6-10(13)21)12(8)15(26)23-11-16(27)24-14(18(28)29)19(2,3)30-17(11)24/h4-7,11,14,17H,1-3H3,(H,23,26)(H,28,29)",-1.0,R19|R6|R27|,training,,2,802
+B3DB_classification_4594,cefaparole,"7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N)c4ccc(O)cc4)C3SC2)s1,12838189.0,,BBB-,"InChI=1S/C19H19N5O5S3/c1-8-22-23-19(32-8)31-7-10-6-30-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(20)9-2-4-11(25)5-3-9/h2-5,12-13,17,25H,6-7,20H2,1H3,(H,21,26)(H,28,29)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4595,cefcanel,"7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(O)c4ccccc4)C3SC2)s1,15602397.0,,BBB-,"InChI=1S/C19H18N4O5S3/c1-9-21-22-19(31-9)30-8-11-7-29-17-12(16(26)23(17)13(11)18(27)28)20-15(25)14(24)10-5-3-2-4-6-10/h2-6,12,14,17,24H,7-8H2,1H3,(H,20,25)(H,27,28)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4596,cefazedone,"7-[[2-(3,5-dichloro-4-oxopyridin-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1,432140.0,,BBB-,"InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4597,cefazolin,"3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1,2618.0,,BBB-,"InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)",-1.0,R19|R23|R27|R36|,training,,2,802
+B3DB_classification_4598,lenampicillin hydrochloride,"(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",Cc1oc(=O)oc1COC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C,3900.0,,BBB-,"InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)",-1.0,R19|R23|R27|,training,,2,802
+B3DB_classification_4599,dicloxacillin sodium,"6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,3041.0,,BBB-,"InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)",-1.0,R19|R14|R23|R27|,training,,2,802
+B3DB_classification_4600,chembl1622855,"6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,3364.0,,BBB-,"InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)",-1.0,R19|R14|R23|R27|R36|,training,,2,802
+B3DB_classification_4601,cefamandole,"3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,4608.0,,BBB-,"InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)",-1.0,R19|R19|R28|R14|R23|R27|R36|,training,,2,802
+B3DB_classification_4602,ampicillin,"6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,2814.0,,BBB-,"InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)",-1.0,R19|R14|R27|R36|,training,,2,802
+B3DB_classification_4606,7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1,2614.0,,BBB-,"InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)",-1.0,R19|R23|R27|R36|,training,,2,802
+B3DB_classification_4607,cefazaflur,3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(F)(F)F)C2SC1,13229762.0,,BBB-,"InChI=1S/C13H13F3N6O4S3/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4608,cefivitril,7-[[2-(2-cyanoethenylsulfanyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC=CC#N)C2SC1,78173886.0,,BBB-,"InChI=1S/C15H15N7O4S3/c1-21-15(18-19-20-21)29-6-8-5-28-13-10(12(24)22(13)11(8)14(25)26)17-9(23)7-27-4-2-3-16/h2,4,10,13H,5-7H2,1H3,(H,17,23)(H,25,26)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4613,carumonam,"2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid",NC(=O)OCC1C(NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,2584.0,,BBB-,"InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4615,51627-14-6,7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2h-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CSC12)c1ccc(O)cc1,4948.0,,BBB-,"InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4616,loracarbef,7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CCC12)c1ccccc1,3956.0,,BBB-,"InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)",-1.0,R19|R23|R27|,training,,2,802
+B3DB_classification_4617,cefaclor,7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1,2609.0,,BBB-,"InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)",-1.0,R19|R14|R23|R27|,training,,2,802
+B3DB_classification_4625,ceforanide,7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CSC12,5229712.0,,BBB-,"InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)",-1.0,R19|R23|R27|,training,,2,802
+B3DB_classification_4627,ceftibuten (stereochemistry not defined),"7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1,2654.0,,BBB-,"InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)",-1.0,R19|R14|R27|,training,,2,802
+B3DB_classification_4645,65307-12-2,"8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-3-(1h-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(CSc3ncn[nH]3)CSC12,12760821.0,,BBB-,"InChI=1S/C16H15N5O4S3/c22-10(4-9-2-1-3-26-9)19-11-13(23)21-12(15(24)25)8(5-27-14(11)21)6-28-16-17-7-18-20-16/h1-3,7,11,14H,4-6H2,(H,19,22)(H,24,25)(H,17,18,20)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4646,ceftezole,"8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12,2653.0,,BBB-,"InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)",-1.0,R19|R27|,training,,2,802
+B3DB_classification_4647,va10527,7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CSC2C(NC(=O)C(O)c3ccccc3)C(=O)N12,4630261.0,,BBB-,"InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)",-1.0,R19|R23|R27|,training,,2,802
+B3DB_classification_4666,ceftazidime,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O,2651.0,,BBB+,"InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1",-1.0,R28|,training,,2,802
+B3DB_classification_4687,meclocycline,"(4s,4ar,5s,5ar,12ar)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,54676539.0,,BBB-,"InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1",,R6|R23|,training,,2,802
+B3DB_classification_4688,cefdinir,"(6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1,6399253.0,,BBB-,"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1",,R6|R15|,training,,2,802
+B3DB_classification_4691,almecillin,"(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-prop-2-enylsulfanylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",C=CCSCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,71365.0,,BBB-,"InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1",,R6|R27|R30|,training,,2,802
+B3DB_classification_4717,chembl1624196,3-(acetyloxymethyl)-7-[(5-amino-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCCC(N)C(=O)O)C2SC1,2669.0,,BBB-,"InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)",,R6|,training,,2,802
+B3DB_classification_4718,cefacetrile,"(6r,7r)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1,91562.0,,BBB-,"InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1",,R6|R27|R30|,training,,2,802
+B3DB_classification_4719,penamecillin,"acetyloxymethyl (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C,10250769.0,,BBB-,"InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)/t14-,15+,17-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4739,schembl2109497,"(2r,5s,6s)-6-[[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O)c1ccccc1,10460097.0,,BBB-,"InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)/t17?,18-,19+,22-/m0/s1",,R6|,training,,2,802
+B3DB_classification_4744,furbucillin,"(2s,5r,6r)-6-[[(2r)-2-(furan-2-carbonyloxy)-4-methylpentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC(C)C[C@@H](OC(=O)c1ccco1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,9979762.0,,BBB-,"InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11-,12-,13+,16-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4750,pheneticillin,"(2s,5r,6r)-3,3-dimethyl-7-oxo-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,272833.0,,BBB-,"InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9?,11-,12+,15-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4761,ft-0770806,"6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C(N=[N+]=[N-])c3ccccc3)C(=O)N2C1C(=O)O,71886.0,,BBB-,"InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)",,R6|R23|,training,,2,802
+B3DB_classification_4762,oxetacillin,"(2s,5r,6r)-6-[(4r)-4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccc(O)cc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O,10001337.0,,BBB-,"InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/t11-,12-,13+,16-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4763,fumoxicillin,"(2s,5r,6r)-6-[[2-(furan-2-ylmethylideneamino)-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)C(N=Cc3ccco3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,42635828.0,,BBB-,"InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29)/t14?,15-,16+,19-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4764,amantocillin,"(2s,5r,6r)-6-[(3-aminoadamantane-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)C34CC5CC(CC(N)(C5)C3)C4)C(=O)N2[C@H]1C(=O)O,10318432.0,,BBB-,"InChI=1S/C19H27N3O4S/c1-17(2)12(15(24)25)22-13(23)11(14(22)27-17)21-16(26)18-4-9-3-10(5-18)7-19(20,6-9)8-18/h9-12,14H,3-8,20H2,1-2H3,(H,21,26)(H,24,25)/t9?,10?,11-,12+,14-,18?,19?/m1/s1",,R6|,training,,2,802
+B3DB_classification_4765,adicillin,"(2s,5r,6r)-6-[(5-amino-5-carboxypentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)CCCC(N)C(=O)O)C(=O)N2[C@H]1C(=O)O,10044005.0,,BBB-,"InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6?,8-,9+,11-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4766,thiphencillin,"(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenylsulfanylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)CSc3ccccc3)C(=O)N2[C@H]1C(=O)O,10248346.0,,BBB-,"InChI=1S/C16H18N2O4S2/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1",,R6|R27|R30|,training,,2,802
+B3DB_classification_4767,sultamicillin,"[(2s,5r)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2s,5r,6r)-6-[[(2r)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,444022.0,,BBB-,"InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4768,pirbenicillin,"(2s,5r,6r)-6-[[(2r)-2-[[2-[[amino(pyridin-4-yl)methylidene]amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)CN=C(N)c3ccncc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O,9871712.0,,BBB-,"InChI=1S/C24H26N6O5S/c1-24(2)18(23(34)35)30-21(33)17(22(30)36-24)29-20(32)16(13-6-4-3-5-7-13)28-15(31)12-27-19(25)14-8-10-26-11-9-14/h3-11,16-18,22H,12H2,1-2H3,(H2,25,27)(H,28,31)(H,29,32)(H,34,35)/t16-,17-,18+,22-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4769,apalcillin,"(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-[(4-oxo-1h-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3c[nH]c4cccnc4c3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,6602341.0,,BBB-,"InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17-,19+,23-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4771,tigemonam,"2-[(z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3s)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid",CC1(C)[C@H](NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O,5486705.0,,BBB-,"InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/b16-7-/t8-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4774,cefsumide,"(6r,7r)-7-[[2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3cccc(NS(C)(=O)=O)c3)[C@H]2SC1,9980664.0,,BBB-,"InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11?,12-,16-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4792,propicillin,"(2s,5r,6r)-3,3-dimethyl-7-oxo-6-(2-phenoxybutanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CCC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,92879.0,,BBB-,"InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11?,12-,13+,16-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4815,tameticillin,"2-(diethylamino)ethyl (2s,5r,6r)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CCN(CC)CCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)c3c(OC)cccc3OC)[C@H]2SC1(C)C,68757.0,,BBB-,"InChI=1S/C23H33N3O6S/c1-7-25(8-2)12-13-32-22(29)18-23(3,4)33-21-17(20(28)26(18)21)24-19(27)16-14(30-5)10-9-11-15(16)31-6/h9-11,17-18,21H,7-8,12-13H2,1-6H3,(H,24,27)/t17-,18+,21-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4838,cefluprenam,"(6r,7r)-3-[(e)-3-[(2-amino-2-oxoethyl)-ethyl-methylazaniumyl]prop-1-enyl]-7-[[(2e)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CC[N+](C)(C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCF)c3nsc(N)n3)[C@H]2SC1)CC(N)=O,6436168.0,,BBB-,"InChI=1S/C20H25FN8O6S2/c1-3-29(2,7-11(22)30)6-4-5-10-8-36-18-13(17(32)28(18)14(10)19(33)34)24-16(31)12(26-35-9-21)15-25-20(23)37-27-15/h4-5,13,18H,3,6-9H2,1-2H3,(H5-,22,23,24,25,27,30,31,33,34)/p+1/b5-4+,26-12+/t13-,18-,29?/m1/s1",,R6|,training,,2,802
+B3DB_classification_4839,penimocycline,"6-[[2-[[[(12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CN(C)C1C(=O)C(C(=O)NCNC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,54715367.0,,BBB-,"InChI=1S/C39H43N5O12S/c1-37(2)29(36(53)54)44-34(52)25(35(44)57-37)42-33(51)24(16-10-7-6-8-11-16)40-15-41-32(50)23-28(47)26(43(4)5)19-14-18-22(30(48)39(19,56)31(23)49)27(46)21-17(38(18,3)55)12-9-13-20(21)45/h6-13,18-19,24-26,29,35,40,45-46,49,55-56H,14-15H2,1-5H3,(H,41,50)(H,42,51)(H,53,54)/t18?,19?,24?,25?,26?,29?,35?,38?,39-/m0/s1",,R6|,training,,2,802
+B3DB_classification_4841,guamecycline,"(4s,4as,5as,6s,12ar)-n-[[4-[n-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCN(C(=N)N=C(N)N)CC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,54688683.0,,BBB-,"InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,38-39,42,44-45H,7-12H2,1-3H3,(H,33,43)(H5,30,31,32,34)/t14-,15-,20-,28+,29-/m0/s1",,R6|,training,,2,802
+B3DB_classification_4842,pipacycline,"(4s,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-n-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCN(CCO)CC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,54686184.0,,BBB-,"InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,34-36,39,41-42H,7-14H2,1-3H3,(H,30,40)/t16-,17-,22-,28+,29-/m0/s1",,R6|,training,,2,802
+B3DB_classification_4843,lymecycline,"6-[[[(4s,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid",CN(C)[C@@H]1C(=O)C(C(=O)NCNCCCCC(N)C(=O)O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,54714462.0,,BBB-,"InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34-35,38,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16?,21-,28+,29-/m0/s1",,R6|,training,,2,802
+B3DB_classification_4844,oxytetracycline,"(4s,4ar,5s,6s,12ar)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)C3[C@H](O)[C@@H]12,54692920.0,,BBB-,"InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12?,13-,14+,17+,21-,22+/m1/s1",,R6|,training,,2,802
+B3DB_classification_4856,aspoxicillin,"(2s,5r,6r)-6-[[(2r)-2-[[(2s)-2-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CNC(=O)C[C@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1,10028656.0,,BBB-,"InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13+,14+,15-,19+/m0/s1",,R6|,training,,2,802
+B3DB_classification_4867,oximonam,"2-[(2s,3s)-3-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxyacetic acid",CO/N=C(/C(=O)N[C@@H]1C(=O)N(OCC(=O)O)[C@H]1C)c1csc(N)n1,9690097.0,,BBB-,"InChI=1S/C12H15N5O6S/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)/b16-9+/t5-,8-/m0/s1",,R6|,training,,2,802
+B3DB_classification_4868,cefditoren,"(6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1,9870843.0,,BBB-,"InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12+/t13-,17-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4869,cefotaxime,"(6r,7r)-3-(acetyloxymethyl)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,5742673.0,,BBB-,"InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9+/t10-,14-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4870,cefodizime,"(6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1,5361871.0,,BBB-,"InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12+/t13-,17-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4871,cefpirome,"(6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(6,7-dihydro-5h-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1,6334768.0,,BBB-,"InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/p+1/b26-15+/t16-,20-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4872,cefozopran,"(6r,7r)-7-[[(2e)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1,5491955.0,,BBB-,"InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/p+1/b24-11+/t12-,17-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4873,cefuroxime pivoxetil,"1-(2-methoxy-2-methylpropanoyl)oxyethyl (6r,7r)-3-(carbamoyloxymethyl)-7-[[(2e)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(=O)C(C)(C)OC)=C(COC(N)=O)CS[C@H]12)c1ccco1,6321417.0,,BBB-,"InChI=1S/C23H28N4O11S/c1-11(38-21(31)23(2,3)33-4)37-20(30)16-12(9-36-22(24)32)10-39-19-15(18(29)27(16)19)25-17(28)14(26-34-5)13-7-6-8-35-13/h6-8,11,15,19H,9-10H2,1-5H3,(H2,24,32)(H,25,28)/b26-14+/t11?,15-,19-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4874,ceftizoxime alapivoxil,"2,2-dimethylpropanoyloxymethyl (6r,7r)-7-[[(2e)-2-[2-[[(2s)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@H]12)c1csc(NC(=O)[C@H](C)N)n1,9578661.0,,BBB-,"InChI=1S/C22H28N6O8S2/c1-10(23)15(29)26-21-24-11(8-38-21)13(27-34-5)16(30)25-14-17(31)28-12(6-7-37-18(14)28)19(32)35-9-36-20(33)22(2,3)4/h6,8,10,14,18H,7,9,23H2,1-5H3,(H,25,30)(H,24,26,29)/b27-13+/t10-,14+,18+/m0/s1",,R6|,training,,2,802
+B3DB_classification_4875,ceftiolene,"(6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(e)-2-[[5,6-dioxo-4-(2-oxoethyl)-1h-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/Sc3n[nH]c(=O)c(=O)n3CC=O)CS[C@H]12)c1csc(N)n1,6436117.0,,BBB-,"InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4876,cefuroxim,"(6r,7r)-3-(carbamoyloxymethyl)-7-[[(2z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,5361202.0,,BBB-,"InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1",,R6|R15|R34|R50|,training,,2,802
+B3DB_classification_4877,cefepime,"(6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,5464263.0,,BBB-,"InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1",,R6|R15|,training,,2,802
+B3DB_classification_4878,cefclidin,"(6r,7r)-7-[[(2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CS[C@H]12)c1nsc(N)n1,6858014.0,,BBB-,"InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/p+1/b26-11-/t12-,17-,21?,29?/m1/s1",,R6|,training,,2,802
+B3DB_classification_4879,cefoselis,"(6r,7r)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1,6918201.0,,BBB-,"InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H4,21,22,23,29,31,32)/p+1/b24-12-/t13-,17-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4880,cefquinome,"(6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(5,6,7,8-tetrahydroquinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCCC4)CS[C@H]12)c1csc(N)n1,6913207.0,,BBB-,"InChI=1S/C23H24N6O5S2/c1-34-27-16(14-11-36-23(24)25-14)19(30)26-17-20(31)29-18(22(32)33)13(10-35-21(17)29)9-28-8-4-6-12-5-2-3-7-15(12)28/h4,6,8,11,17,21H,2-3,5,7,9-10H2,1H3,(H3-,24,25,26,30,32,33)/p+1/b27-16-/t17-,21-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4885,cefroxadine,"(6r,7r)-7-[[(2r)-2-amino-2-cyclohexa-2,5-dien-1-ylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3C=CCC=C3)[C@H]2SC1,10067402.0,,BBB-,"InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h3-6,8,10-11,15H,2,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1",,R6|R27|R30|,training,,2,802
+B3DB_classification_4887,sarmoxicillin,"methoxymethyl (2s,5r,6r)-6-[4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",COCOC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)C(c4ccc(O)cc4)NC3(C)C)[C@H]2SC1(C)C,9933415.0,,BBB-,"InChI=1S/C21H27N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,22,25H,10H2,1-5H3/t13?,14-,15+,18-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4893,flomoxef,"(6r,7r)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21,65864.0,,BBB-,"InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15+/m1/s1",,R6|,training,,2,802
+B3DB_classification_4943,tazobactam,"(2r,3r,5s)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",C[C@@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O,28125511.0,,BBB-,"InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m0/s1",,R6|R24|,training,,2,802
+B3DB_classification_4970,cefpiramide,"(6r,7r)-7-[[(2r)-2-(4-hydroxyphenyl)-2-[(6-methyl-4-oxo-1h-pyridine-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cc1cc(=O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)c[nH]1,636405.0,,BBB-,"InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4974,cefaparole,"(6r,7r)-7-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccc(O)cc4)[C@H]3SC2)s1,10413379.0,,BBB-,"InChI=1S/C19H19N5O5S3/c1-8-22-23-19(32-8)31-7-10-6-30-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(20)9-2-4-11(25)5-3-9/h2-5,12-13,17,25H,6-7,20H2,1H3,(H,21,26)(H,28,29)/t12-,13-,17-/m1/s1",,R6|R27|R30|,training,,2,802
+B3DB_classification_4975,cefcanel daloxate,"(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6r,7r)-7-[[(2r)-2-[(2s)-2-aminopropanoyl]oxy-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",Cc1nnc(SCC2=C(C(=O)OCc3oc(=O)oc3C)N3C(=O)[C@@H](NC(=O)[C@H](OC(=O)[C@H](C)N)c4ccccc4)[C@H]3SC2)s1,179697.0,,BBB-,"InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)/t12-,18+,20+,23+/m0/s1",,R6|R24|,training,,2,802
+B3DB_classification_4979,carumonam,"2-[(z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2s,3s)-2-(carbamoyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid",NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,6857983.0,,BBB-,"InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5-,8+/m1/s1",,R6|,training,,2,802
+B3DB_classification_4980,cefalonium,"(6r,7r)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc1,21744.0,,BBB-,"InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/p+1/t15-,19-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4981,cefsulodin,"(6r,7r)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[(2r)-2-phenyl-2-sulfoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)[C@H]3SC2)cc1,656576.0,,BBB-,"InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p+1/t15-,17-,21-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4990,cefatrizine,"(6r,7r)-7-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2h-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc(O)cc1,6410758.0,,BBB-,"InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4991,loracarbef,"(6r,7s)-7-[[(2r)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1,5284585.0,,BBB-,"InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1",,R6|R15|,training,,2,802
+B3DB_classification_4992,cefempidone,"(6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",Nc1ncc(/C(=N\OC2CCNC2=O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4ccccc4)CS[C@H]23)s1,6337911.0,,BBB-,"InChI=1S/C22H21N7O6S2/c23-22-25-8-13(37-22)14(27-35-12-4-5-24-17(12)30)18(31)26-15-19(32)29-16(21(33)34)11(10-36-20(15)29)9-28-6-2-1-3-7-28/h1-3,6-8,12,15,20H,4-5,9-10H2,(H4-,23,24,25,26,27,30,31,33,34)/p+1/t12?,15-,20-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4994,cefaloridine,"(6r,7r)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12,5774.0,,BBB-,"InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/p+1/t15-,18-/m1/s1",,R6|,training,,2,802
+B3DB_classification_4995,cefonicid,"(6r,7r)-7-[[(2r)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12,43594.0,,BBB-,"InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1",,R6|R15|,training,,2,802
+B3DB_classification_4996,84880-03-5,"(6r,7r)-7-[[(2r)-2-[(5-carboxy-1h-imidazole-4-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-3-[[4-(2-sulfoethyl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",O=C(O)C1=C(C[n+]2ccc(CCS(=O)(=O)O)cc2)CS[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3nc[nH]c3C(=O)O)c3ccccc3)C(=O)N12,68598.0,,BBB-,"InChI=1S/C28H26N6O10S2/c35-23(18(16-4-2-1-3-5-16)31-24(36)19-20(27(38)39)30-14-29-19)32-21-25(37)34-22(28(40)41)17(13-45-26(21)34)12-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,14,18,21,26H,8,11-13H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44)/p+1/t18-,21-,26-/m1/s1",,R6|,training,,2,802
+B3DB_classification_5019,ticarcillin,,CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2C1C(=O)O,,,BBB+,"InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8+,9?,12-/m1/s1",,R9|,training,,2,802
+B3DB_classification_5160,keforal,7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1,2666.0,,BBB-,"InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)",,R14|R23|,training,,2,802
+B3DB_classification_5234,bacampicillin hydrochloride,"1-ethoxycarbonyloxyethyl 6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C,2282.0,,BBB-,"InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)",,R14|R23|,training,,2,802
+B3DB_classification_5238,nafcillin sodium,"6-[(2-ethoxynaphthalen-1-yl)carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CCOc1ccc2ccccc2c1NC(=O)C1C(=O)N2C1SC(C)(C)C2C(=O)O,4415.0,,BBB-,"InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)15(13)22-17(24)14-18(25)23-16(20(26)27)21(2,3)29-19(14)23/h5-10,14,16,19H,4H2,1-3H3,(H,22,24)(H,26,27)",,R14|,training,,2,802
+B3DB_classification_5293,cefditoren pivoxil,"2,2-dimethylpropanoyloxymethyl 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CSC12)c1csc(N)n1,6728941.0,,BBB-,"InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)",,R14|,training,,2,802
+B3DB_classification_5446,cefixime,"(6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1,6321411.0,,BBB-,"InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1",,R15|,training,,2,802
+B3DB_classification_5458,ceftazidime,"(6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,6857980.0,,BBB-,"InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-13-/t14-,18-/m1/s1",,R15|,training,,2,802
+B3DB_classification_5503,cefditoren,"(6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1,72543801.0,,BBB-,"InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1",,R15|,training,,2,802
+B3DB_classification_5504,cefotaxime,"(6r,7r)-3-(acetyloxymethyl)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,5479527.0,,BBB-,"InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1",,R15|,training,,2,802
+B3DB_classification_5505,ceftizoxime,"(6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,5361848.0,,BBB-,"InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1",,R15|R24|,training,,2,802
+B3DB_classification_5508,cefpodoxime,"(6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1,6321413.0,,BBB-,"InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1",,R15|R24|,training,,2,802
+B3DB_classification_5523,aztreonam,"2-[(z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2s,3s)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid",C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,5459211.0,,BBB-,"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1",,R15|,training,,2,802
+B3DB_classification_5580,cefprozil,7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(e)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,C/C=C/C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,5353505.0,,BBB-,"InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2+",,R23|,training,,2,802
+B3DB_classification_5596,cefdinir,"7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/O)c3csc(N)n3)C2SC1,6413100.0,,BBB-,"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7+",,R23|,training,,2,802
+B3DB_classification_5597,cefixime ep impurity a,"7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)C2SC1,5943039.0,,BBB-,"InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9+",,R23|,training,,2,802
+B3DB_classification_5625,ceftazidime,"7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC(C)(O/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O,5921644.0,,BBB-,"InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-13+",,R23|,training,,2,802
+B3DB_classification_5653,sulbactam sodium,"3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)C(C(=O)O)N2C(=O)CC2S1(=O)=O,5316.0,,BBB-,"InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)",,R23|,training,,2,802
+B3DB_classification_5657,mls006011456,"3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)O,2271.0,,BBB-,"InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)",,R23|,training,,2,802
+B3DB_classification_5755,clomocycline,,CN(C)C1C=C(C(=O)NCO)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12,,,BBB-,"InChI=1S/C23H25ClN2O8/c1-22(33)11-7-10-13(26(2)3)6-9(21(32)25-8-27)19(30)23(10,34)20(31)15(11)18(29)16-14(28)5-4-12(24)17(16)22/h4-6,10-11,13,27-28,31,33-34H,7-8H2,1-3H3,(H,25,32)",,R23|,training,,2,802
+B3DB_classification_5758,omadacycline,"(4s,4as,5ar,12ar)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,54697325.0,,BBB-,"InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1",,R23|,training,,2,802
+B3DB_classification_5759,schembl15367478,"9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O,54681041.0,,BBB-,"InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36-37,40,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)",,R23|,training,,2,802
+B3DB_classification_5776,cefditoren,"7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(e)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C/c3scnc3C)CSC12)c1csc(N)n1,,,BBB-,"InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3+,24-12+",,R23|,training,,2,802
+B3DB_classification_5777,cefotaxime,"3-(acetyloxymethyl)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,5916965.0,,BBB-,"InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9+",,R23|,training,,2,802
+B3DB_classification_5778,cefuroxime,3-(carbamoyloxymethyl)-7-[[(2e)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1,5353516.0,,BBB-,"InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9+",,R23|,training,,2,802
+B3DB_classification_5779,akos015896102,"7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1,5353493.0,,BBB-,"InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8+",,R23|,training,,2,802
+B3DB_classification_5780,ceftizoxime,"7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(N)n1,5353510.0,,BBB-,"InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7+",,R23|,training,,2,802
+B3DB_classification_5781,cefuroxime axetil,1-acetyloxyethyl 3-(carbamoyloxymethyl)-7-[[(2e)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1,5809202.0,,BBB-,"InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13+",,R23|,training,,2,802
+B3DB_classification_5782,cefditoren pivoxil,"2,2-dimethylpropanoyloxymethyl 7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(e)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C/c3scnc3C)CSC12)c1csc(N)n1,87136900.0,,BBB-,"InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6+,30-16+",,R23|,training,,2,802
+B3DB_classification_5783,cefetamet pivoxyl,"2,2-dimethylpropanoyloxymethyl (6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1,5486182.0,,BBB-,"InChI=1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/b24-11+/t12-,16-/m1/s1",,R23|,training,,2,802
+B3DB_classification_5784,ceftriaxone sodium,,CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3[nH]c(=O)c(=O)[nH][n+]3C)CSC12)c1csc(N)n1,,,BBB-,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32)/p+1/b24-8-",,R23|,training,,2,802
+B3DB_classification_5795,cefpodoxime,"7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",COCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OC)c3csc(N)n3)C2SC1,5362067.0,,BBB-,"InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8+",,R23|,training,,2,802
+B3DB_classification_5798,sarecycline,"(4s,4as,5ar,12ar)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[methoxy(methyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,54681908.0,,BBB-,"InChI=1S/C24H29N3O8/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33/h5-6,11,13,18,28-29,32,34H,7-9H2,1-4H3,(H2,25,33)/t11-,13-,18-,24-/m0/s1",,R23|,training,,2,802
+B3DB_classification_5823,methcillin,"6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,4103.0,,BBB-,"InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)",,R23|,training,,2,802
+B3DB_classification_5881,cefamandole nafate,"(6r,7r)-7-[[(2r)-2-formyloxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1,5284527.0,,BBB-,"InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1",,R23|,training,,2,802
+B3DB_classification_5912,ceftibuten,"7-[[(z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Nc1nc(/C(=C/CC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1,5281102.0,,BBB-,"InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-",,R23|,training,,2,802
+B3DB_classification_5988,,,C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]12,,,BBB-,"InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15-,17-,22-/m1/s1",,R24|,training,,2,802
+B3DB_classification_5989,,,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]12,,,BBB-,"InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15-,17-,22-/m1/s1",,R24|,training,,2,802
+B3DB_classification_5991,schembl3297328,"(6s,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@@H]2SC1,92332538.0,,BBB-,"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12+/m1/s1",,R24|,training,,2,802
+B3DB_classification_5992,108691-83-4,"(6r,7s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1,73707511.0,,BBB-,"InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6003,"(2r,5s,6r)-3,3-dimethyl-7-oxo-6-[(2-prop-2-enylsulfanylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","(2r,5s,6r)-3,3-dimethyl-7-oxo-6-[(2-prop-2-enylsulfanylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",C=CCSCC(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O,92170492.0,,BBB-,"InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9-,11+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6010,"(2r,5r,6s)-3,3-dimethyl-6-[[(2r)-2-(methylideneamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","(2r,5r,6s)-3,3-dimethyl-6-[[(2r)-2-(methylideneamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",C=N[C@@H](C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O)c1ccccc1,40469435.0,,BBB-,"InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11+,12-,15-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6040,"(6r,7s)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6r,7s)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CC#N)[C@H]2SC1,13035350.0,,BBB-,"InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6041,zinc6318089,"(6r,7s)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@H]2SC1,40604834.0,,BBB-,"InChI=1S/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/t14-,17+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6042,"(6r,7s)-3-(acetyloxymethyl)-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6r,7s)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3)[C@H]2SC1,7048637.0,,BBB-,"InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6043,"(6r,7s)-3-(acetyloxymethyl)-7-[[(2s)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6r,7s)-3-(acetyloxymethyl)-7-[[(2s)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccccc3)[C@H]2SC1,124335026.0,,BBB-,"InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6044,"(6r,7s)-3-(acetyloxymethyl)-7-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6r,7s)-3-(acetyloxymethyl)-7-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c(-c4ccccc4Cl)noc3C)[C@H]2SC1,13489316.0,,BBB-,"InChI=1S/C21H18ClN3O7S/c1-9-14(15(24-32-9)12-5-3-4-6-13(12)22)18(27)23-16-19(28)25-17(21(29)30)11(7-31-10(2)26)8-33-20(16)25/h3-6,16,20H,7-8H2,1-2H3,(H,23,27)(H,29,30)/t16-,20+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6047,,,CC(=O)OCOC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2SC1(C)C,,,BBB-,"InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)/t14-,15-,17+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6073,zinc9230627,"2,2-dimethylpropanoyloxymethyl (2s,5s,6s)-6-[[(2r)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)[C@@H]2SC1(C)C,124338917.0,,BBB-,"InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14+,15+,18+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6074,zinc11616335,"2,2-dimethylpropanoyloxymethyl (2r,5s,6s)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC(C)(C)C(=O)OCOC(=O)[C@H]1N2C(=O)[C@H](N=CN3CCCCCC3)[C@@H]2SC1(C)C,92402755.0,,BBB-,"InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6087,,,CC(C)(O/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CN3C=CCC=C3)CS[C@H]12)c1csc(N)n1)C(=O)O,,,BBB-,"InChI=1S/C22H24N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h4-7,10,14,18H,3,8-9H2,1-2H3,(H2,23,24)(H,25,29)(H,31,32)(H,33,34)/b26-13+/t14-,18+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6088,,,CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O)c1ccccc1,,,BBB-,"InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)/t17-,18+,19+,22+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6093,,,CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1,,,BBB-,"InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21-,22-,24-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6101,,,CC(C)C[C@H](OC(=O)c1ccco1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O,,,BBB-,"InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11-,12+,13+,16+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6112,"(6r,7s)-7-[[(e)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6r,7s)-7-[[(e)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC/C=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1,124422350.0,,BBB-,"InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3+/t10-,14+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6126,chembl1590255,"(2s,5r,6s)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O,90660555.0,,BBB-,"InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11-,13+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6127,"(2r,5r,6s)-6-[(1-aminocyclohexanecarbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","(2r,5r,6s)-6-[(1-aminocyclohexanecarbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@@H]1C(=O)O,124300955.0,,BBB-,"InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6128,"(2r,5r,6s)-6-[[(5r)-5-amino-5-carboxypentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","(2r,5r,6s)-6-[[(5r)-5-amino-5-carboxypentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)C(=O)N2[C@@H]1C(=O)O,92144411.0,,BBB-,"InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6129,zinc9302321,"(2s,5r,6s)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O,12373888.0,,BBB-,"InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12-,14+/m0/s1",,R24|R27|,training,,2,802
+B3DB_classification_6130,,,CC1(C)S[C@@H]2[C@@H](NC(=O)CSc3ccccc3)C(=O)N2[C@@H]1C(=O)O,,,BBB-,"InChI=1S/C16H18N2O4S2/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6131,zinc2572643,"(2s,5r,6s)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,12309625.0,,BBB-,"InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12-,14+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6132,,,CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](/N=C/c3ccco3)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O,,,BBB-,"InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29)/b22-10+/t14-,15-,16+,19+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6133,,,CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,,,BBB+,"InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9-,12+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6134,,,CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15-,16-,17-,20+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6135,zinc2009531,"(2r,5r,6s)-6-[[(2r)-2-carboxy-2-thiophen-3-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@@H]1C(=O)O,92169762.0,,BBB-,"InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8+,9-,12-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6136,schembl18872879,"(2s,5r,6s)-6-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,1796235.0,,BBB-,"InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10+,11+,14-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6137,,,CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)O[C@@H]1OC(=O)c2ccccc21,,,BBB-,"InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16+,17-,20-,23+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6138,6-epi-ampicillin,"(2s,5r,6s)-6-[[(2r)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,12306100.0,,BBB-,"InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10+,11+,14-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6139,,,CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](NC(=O)c3ccc(-c4ccc(S(=O)(=O)N(CCO)CCO)cc4)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C32H35N5O11S2/c1-32(2)25(31(45)46)37-29(44)24(30(37)49-32)35-28(43)23(18-3-7-19(40)8-4-18)34-27(42)21-11-12-22(33-26(21)41)17-5-9-20(10-6-17)50(47,48)36(13-15-38)14-16-39/h3-12,23-25,30,38-40H,13-16H2,1-2H3,(H,33,41)(H,34,42)(H,35,43)(H,45,46)/t23-,24+,25+,30-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6140,,,CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@@H]1C(=O)O,,,BBB-,"InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17+,19+,23+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6141,zinc3875034,"(2r,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenyl-2-sulfoacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)O)C(=O)N2[C@@H]1C(=O)O,92210019.0,,BBB-,"InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10-,11-,14-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6142,,,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)CNC(=N)c3ccncc3)c3ccccc3)C(=O)N2[C@@H]1C(=O)O,,,BBB-,"InChI=1S/C24H26N6O5S/c1-24(2)18(23(34)35)30-21(33)17(22(30)36-24)29-20(32)16(13-6-4-3-5-7-13)28-15(31)12-27-19(25)14-8-10-26-11-9-14/h3-11,16-18,22H,12H2,1-2H3,(H2,25,27)(H,28,31)(H,29,32)(H,34,35)/t16-,17-,18-,22-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6143,,,CC1(C)S[C@@H]2[C@H](NC(=O)c3nc4ccccc4nc3C(=O)O)C(=O)N2[C@@H]1C(=O)O,,,BBB-,"InChI=1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/t11-,12-,15-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6144,,,CC1(C)S[C@H]2[C@@H](N3C(=O)[C@@H](c4ccc(O)cc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/t11-,12+,13+,16+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6145,,,CC1(C)S[C@H]2[C@@H](N3C(=O)[C@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13-,16-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6146,,,CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](NC(=O)Nc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3O)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O,,,BBB-,"InChI=1S/C27H28N8O9S2/c1-27(2)19(24(40)41)35-22(39)18(23(35)45-27)32-21(38)17(12-3-7-14(36)8-4-12)33-26(42)31-16-11-29-25(34-20(16)37)30-13-5-9-15(10-6-13)46(28,43)44/h3-11,17-19,23,36H,1-2H3,(H,32,38)(H,40,41)(H2,28,43,44)(H2,31,33,42)(H2,29,30,34,37)/t17-,18-,19+,23-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6147,zinc100037462,"[(2s,5s)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2s,5s,6s)-6-[[(2r)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC1(C)S[C@H]2[C@@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@H]2S(=O)(=O)C1(C)C,98047118.0,,BBB-,"InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15+,16-,17-,18-,21-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6148,"(2s,5s,6s)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenyl-2-(sulfoamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","(2s,5s,6s)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenyl-2-(sulfoamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@H]2[C@@H](NC(=O)[C@H](NS(=O)(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,73952099.0,,BBB-,"InChI=1S/C16H19N3O7S2/c1-16(2)11(15(22)23)19-13(21)10(14(19)27-16)17-12(20)9(18-28(24,25)26)8-6-4-3-5-7-8/h3-7,9-11,14,18H,1-2H3,(H,17,20)(H,22,23)(H,24,25,26)/t9-,10+,11+,14+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6149,,,CC1(C)S[C@H]2[C@H](C(=O)[C@H]2NC(=O)[C@@H](Oc2ccccc2)c2ccccc2)[C@H]1C(=O)O,,,BBB-,"InChI=1S/C23H23NO5S/c1-23(2)16(22(27)28)15-18(25)17(20(15)30-23)24-21(26)19(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,19-20H,1-2H3,(H,24,26)(H,27,28)/t15-,16-,17+,19-,20-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6150,,,CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@@H]1C(=O)O,,,BBB-,"InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18-,19+,20+,23-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6151,,,CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](N)C3=CCC=CC3)C(=O)N2[C@@H]1C(=O)O,,,BBB-,"InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10+,11+,14-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6152,,,CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](NC(=O)Cc3ccc(C4=NCCCN4)cc3)c3ccccc3)C(=O)N2[C@@H]1C(=O)O,,,BBB-,"InChI=1S/C28H31N5O5S/c1-28(2)22(27(37)38)33-25(36)21(26(33)39-28)32-24(35)20(17-7-4-3-5-8-17)31-19(34)15-16-9-11-18(12-10-16)23-29-13-6-14-30-23/h3-5,7-12,20-22,26H,6,13-15H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)(H,37,38)/t20-,21+,22+,26-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6153,,,CC1(C)[C@H](NC/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O,,,BBB-,"InChI=1S/C12H17N5O8S2/c1-12(2)9(10(20)17(12)25-27(21,22)23)14-3-6(16-24-4-8(18)19)7-5-26-11(13)15-7/h5,9,14H,3-4H2,1-2H3,(H2,13,15)(H,18,19)(H,21,22,23)/b16-6+/t9-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6155,ks-00000xum,"(6s,7r)-7-[[(2r)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@@H]2SC1,12876371.0,,BBB-,"InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6156,,,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)c(Cl)c3)[C@@H]2SC1,,,BBB-,"InChI=1S/C16H16ClN3O5S/c1-6-5-26-15-11(14(23)20(15)12(6)16(24)25)19-13(22)10(18)7-2-3-9(21)8(17)4-7/h2-4,10-11,15,21H,5,18H2,1H3,(H,19,22)(H,24,25)/t10-,11-,15+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6157,,,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3cccc(NS(C)(=O)=O)c3)[C@@H]2SC1,,,BBB-,"InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11-,12-,16+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6158,,,CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccc(C4=NCCCN4)cc3)[C@H]2SC1,,,BBB-,"InChI=1S/C20H22N4O4S/c1-11-10-29-19-15(18(26)24(19)16(11)20(27)28)23-14(25)9-12-3-5-13(6-4-12)17-21-7-2-8-22-17/h3-6,15,19H,2,7-10H2,1H3,(H,21,22)(H,23,25)(H,27,28)/t15-,19+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6159,zinc11592639,"(6r,7s)-7-[[(2s)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)[C@H]2SC1,92402341.0,,BBB-,"InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6160,,,CC1=C(C(=O)OCC(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@H]2SC1,,,BBB-,"InChI=1S/C22H27N3O6S/c1-12-11-32-20-16(24-18(27)15(23)13-8-6-5-7-9-13)19(28)25(20)17(12)21(29)30-10-14(26)31-22(2,3)4/h5-9,15-16,20H,10-11,23H2,1-4H3,(H,24,27)/t15-,16+,20+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6247,"2-(diethylamino)ethyl (2r,5s,6s)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate","2-(diethylamino)ethyl (2r,5s,6s)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CCN(CC)CCOC(=O)[C@H]1N2C(=O)[C@H](NC(=O)c3c(OC)cccc3OC)[C@@H]2SC1(C)C,73951848.0,,BBB-,"InChI=1S/C23H33N3O6S/c1-7-25(8-2)12-13-32-22(29)18-23(3,4)33-21-17(20(28)26(18)21)24-19(27)16-14(30-5)10-9-11-15(16)31-6/h9-11,17-18,21H,7-8,12-13H2,1-6H3,(H,24,27)/t17-,18+,21-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6253,zinc3830429,"(6r,7s)-7-[[(2s)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,7048628.0,,BBB-,"InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6254,"(2s,5s,6s)-6-[[(2s)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","(2s,5s,6s)-6-[[(2s)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]23)c2ccccc2)C(=O)C1=O,92354763.0,,BBB-,"InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15-,20-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6269,,,CCOC(=O)O[C@H](C)OC(=O)[C@H]1N2C(=O)[C@H](/N=C/N3CCCCCC3)[C@@H]2SC1(C)C,,,BBB-,"InChI=1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3/b21-12+/t13-,14+,15-,17+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6279,"(2s,5s,6r)-6-[[(2-ethoxy-1-naphthalenyl)-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","(2s,5s,6r)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,13121776.0,,BBB-,"InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6280,zinc2015185,"(2s,5r,6s)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CCOc1ccc2ccccc2c1C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,122172995.0,,BBB-,"InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16-,19+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6291,"(2s,5s,6s)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenoxybutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","(2s,5s,6s)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenoxybutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC[C@@H](Oc1ccccc1)C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,95555423.0,,BBB-,"InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11-,12+,13+,16+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6331,"(2-amino-2-oxoethyl)-[3-[(6r,7r)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-ethyl-methylazanium","(2-amino-2-oxoethyl)-[3-[(6r,7r)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-ethyl-methylazanium",CC[N+](C)(CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCF)c3nsc(N)n3)[C@H]2SC1)CC(N)=O,72045.0,,BBB-,"InChI=1S/C20H25FN8O6S2/c1-3-29(2,7-11(22)30)6-4-5-10-8-36-18-13(17(32)28(18)14(10)19(33)34)24-16(31)12(26-35-9-21)15-25-20(23)37-27-15/h4-5,13,18H,3,6-9H2,1-2H3,(H5-,22,23,24,25,27,30,31,33,34)/p+1/t13-,18-,29?/m1/s1",,R24|,training,,2,802
+B3DB_classification_6352,prestwick-07a03,"(6s,7r)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@@H]2SC1,6604465.0,,BBB-,"InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6356,"(4s,4ar,5ar,6s,12ar)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide","(4s,4ar,5ar,6s,12ar)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,54742772.0,,BBB-,"InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15+,21+,22+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6357,zinc29747105,"(4s,4as,5as,6s,12as)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,92853373.0,,BBB-,"InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6358,zinc13783190,"(4s,4as,5s,5as,6r,12as)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,98386030.0,,BBB-,"InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14-,17-,21-,22+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6359,schembl20717481,"(4s,4as,5ar,12as)-9-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(ccc(N)c4O)C[C@H]3C[C@@H]12,73952156.0,,BBB-,"InChI=1S/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25-26,29,31H,5-6,22H2,1-2H3,(H2,23,30)/t8-,9-,14-,21+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6360,,,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCC[C@H](C(=O)O)C2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C29H35N3O10/c1-28(41)14-7-4-8-17(33)18(14)22(34)19-15(28)10-16-21(31(2)3)23(35)20(25(37)29(16,42)24(19)36)26(38)30-12-32-9-5-6-13(11-32)27(39)40/h4,7-8,13,15-16,21,33,35-36,41-42H,5-6,9-12H2,1-3H3,(H,30,38)(H,39,40)/t13-,15-,16-,21-,28-,29-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6361,,,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCN(CCO)CC2)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,,,BBB-,"InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,34-35,37-38,41-42H,7-14H2,1-3H3,(H,30,40)/t16-,17-,22+,28+,29-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6362,,,CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6363,,,CN(C)[C@@H]1C(O)=C(C(=O)NCN[C@@H](C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]23)c2ccccc2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]12,,,BBB-,"InChI=1S/C39H43N5O12S/c1-37(2)29(36(53)54)44-34(52)25(35(44)57-37)42-33(51)24(16-10-7-6-8-11-16)40-15-41-32(50)23-28(47)26(43(4)5)19-14-18-22(30(48)39(19,56)31(23)49)27(46)21-17(38(18,3)55)12-9-13-20(21)45/h6-13,18-19,24-26,29,35,40,45,47-48,55-56H,14-15H2,1-5H3,(H,41,50)(H,42,51)(H,53,54)/t18-,19-,24-,25+,26+,29+,35+,38-,39+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6364,,,CN(C)[C@@H]1C(O)=C(C(=O)N[C@@H](C(=O)O)N2CCN(CCO)CC2)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C30H38N4O11/c1-29(44)14-5-4-6-17(36)18(14)22(37)19-15(29)13-16-21(32(2)3)23(38)20(25(40)30(16,45)24(19)39)27(41)31-26(28(42)43)34-9-7-33(8-10-34)11-12-35/h4-6,15-16,21,26,35-36,38-39,44-45H,7-13H2,1-3H3,(H,31,41)(H,42,43)/t15-,16-,21-,26+,29+,30+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6366,"(4r,4ar,5ar,6r,12as)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-n-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide","(4r,4ar,5ar,6r,12as)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-n-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)[C@H]1C(=O)C(C(=O)NCN2CCCC2)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,133562776.0,,BBB-,"InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31-32,35,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6367,zinc575338663,"(4r,4ar,5ar,6r,12as)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,122172551.0,,BBB-,"InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6368,,,CN(C)[C@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@@H]3C[C@H]12,,,BBB-,"InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6369,,,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@H](O)[C@@H]3C[C@H]12,,,BBB-,"InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-25,27-28,31H,6H2,1-2H3,(H2,22,30)/t8-,9-,14-,15+,21+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6370,,,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc([N+](=O)[O-])c4C[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C21H21N3O9/c1-23(2)15-9-6-7-5-8-10(24(32)33)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(22)30/h3-4,7,9,15,25,27-28,31H,5-6H2,1-2H3,(H2,22,30)/t7-,9-,15+,21+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6373,cas-13614-98-7,"(4r,4as,5ar,12as)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O,54686782.0,,BBB-,"InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17+,23+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6374,,,CN(CCN(C)CNC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2C[C@H]3C(=C(O)[C@@]2(O)C1=O)C(=O)c1c(O)cccc1[C@]3(C)O)CNC(=O)C1=C(O)[C@@H](N(C)C)[C@H]2C[C@@H]3C(=C(O)[C@@]2(O)C1=O)C(=O)c1c(O)cccc1[C@]3(C)O,,,BBB-,"InChI=1S/C50H60N6O16/c1-47(69)21-11-9-13-27(57)29(21)37(59)31-23(47)17-25-35(53(3)4)39(61)33(43(65)49(25,71)41(31)63)45(67)51-19-55(7)15-16-56(8)20-52-46(68)34-40(62)36(54(5)6)26-18-24-32(42(64)50(26,72)44(34)66)38(60)30-22(48(24,2)70)12-10-14-28(30)58/h9-14,23-26,35-36,57-58,61-64,69-72H,15-20H2,1-8H3,(H,51,67)(H,52,68)/t23-,24+,25-,26+,35-,36-,47-,48-,49+,50+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6419,,,CNC(=O)C[C@H](N)C(=O)N[C@H](C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12)c1ccc(O)cc1,,,BBB-,"InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15-,19-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6445,,,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/Sc3n[nH]c(=O)c(=O)n3CC=O)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10+/t11-,17+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6446,,,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3C=CCC4=C3CCC4)CS[C@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C22H24N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,7,10,16,20H,2,4-6,8-9H2,1H3,(H2,23,24)(H,25,29)(H,31,32)/b26-15+/t16-,20-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6447,,,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3C=CN4N=CC=C[C@@H]34)CS[C@H]12)c1nsc(N)n1,,,BBB-,"InChI=1S/C19H19N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,10,12,17H,7-8H2,1H3,(H,22,29)(H,31,32)(H2,20,23,25)/b24-11+/t10-,12+,17+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6448,,,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3NN=C(C)N3)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C16H19N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14,23H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,20,21)(H,28,29)/b22-9+/t10-,14+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6449,,,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O[C@H](C)OC(=O)C(C)(C)OC)=C(COC(N)=O)CS[C@@H]12)c1ccco1,,,BBB-,"InChI=1S/C23H28N4O11S/c1-11(38-21(31)23(2,3)33-4)37-20(30)16-12(9-36-22(24)32)10-39-19-15(18(29)27(16)19)25-17(28)14(26-34-5)13-7-6-8-35-13/h6-8,11,15,19H,9-10H2,1-5H3,(H2,24,32)(H,25,28)/b26-14+/t11-,15+,19-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6450,,,CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CN3C=CCC4=C3CCCC4)CS[C@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C23H26N6O5S2/c1-34-27-16(14-11-36-23(24)25-14)19(30)26-17-20(31)29-18(22(32)33)13(10-35-21(17)29)9-28-8-4-6-12-5-2-3-7-15(12)28/h4,8,11,17,21H,2-3,5-7,9-10H2,1H3,(H2,24,25)(H,26,30)(H,32,33)/b27-16+/t17-,21+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6451,,,CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CN3CC=C(N)N3CCO)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C19H24N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2,8,13,17,28H,3-7,20H2,1H3,(H2,21,22)(H,23,29)(H,31,32)/b24-12+/t13-,17-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6452,,,CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C[S@@+]([O-])[C@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9+/t10-,14+,31+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6453,,,CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@H]12)c1csc(NC(=O)[C@@H](C)N)n1,,,BBB-,"InChI=1S/C22H28N6O8S2/c1-10(23)15(29)26-21-24-11(8-38-21)13(27-34-5)16(30)25-14-17(31)28-12(6-7-37-18(14)28)19(32)35-9-36-20(33)22(2,3)4/h6,8,10,14,18H,7,9,23H2,1-5H3,(H,25,30)(H,24,26,29)/b27-13+/t10-,14+,18-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6454,,,CO/N=C(\C(=O)N[C@@H]1C(=O)N(OCC(=O)OCC(=O)OC(C)(C)C)[C@@H]1C)c1csc(N)n1,,,BBB-,"InChI=1S/C18H25N5O8S/c1-9-13(21-15(26)14(22-28-5)10-8-32-17(19)20-10)16(27)23(9)30-7-11(24)29-6-12(25)31-18(2,3)4/h8-9,13H,6-7H2,1-5H3,(H2,19,20)(H,21,26)/b22-14-/t9-,13+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6455,cefetamet acid,"(6s,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@@H]12)c1csc(N)n1,42066960.0,,BBB-,"InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6456,schembl3731937,"(6s,7r)-3-(acetyloxymethyl)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1,6914272.0,,BBB-,"InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6457,zinc11592808,"[(1s)-1-acetyloxyethyl] (6s,7r)-3-(carbamoyloxymethyl)-7-[[(2z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[C@@H](C)OC(C)=O)=C(COC(N)=O)CS[C@@H]12)c1ccco1,92402346.0,,BBB-,"InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10-,14+,18-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6458,,,CO/N=C(\C(=O)N[C@H]1C(=O)N(OCC(=O)O)[C@H]1C)c1csc(N)n1,,,BBB-,"InChI=1S/C12H15N5O6S/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)/b16-9-/t5-,8+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6459,"(6s,7s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(e)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6s,7s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(e)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3scnc3C)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3+,24-12-/t13-,17-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6460,"(6r,7s)-3-(acetyloxymethyl)-7-[[(2z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6r,7s)-3-(acetyloxymethyl)-7-[[(2z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1ccco1,,,BBB-,"InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11-/t12-,16+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6461,cefuroxime,"(6s,7s)-3-(carbamoyloxymethyl)-7-[[(2z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1,66509158.0,,BBB-,"InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m0/s1",,R24|R27|R30|,training,,2,802
+B3DB_classification_6462,zinc1999439,"(6r,7s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,92169539.0,,BBB-,"InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6463,schembl10363005,"(6s,7s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CS[C@@H]12)c1csc(N)n1,92402764.0,,BBB-,"InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m0/s1",,R24|R27|R30|,training,,2,802
+B3DB_classification_6464,zinc38147281,"(6r,7s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1h-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1,92211478.0,,BBB-,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6465,zinc100045075,"(6r,7s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6466,zinc26892366,"(6r,7s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,124303406.0,,BBB-,"InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6474,,,COC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](N)C3C=CCC=C3)[C@H]2SC1,,,BBB-,"InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h3-6,8,10-11,15H,2,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11+,15-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6477,"(6s,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6s,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@@H]2SC1,,,BBB-,"InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6479,zinc11726762,"methoxymethyl (2s,5s,6s)-6-[(4r)-4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",COCOC(=O)[C@@H]1N2C(=O)[C@H](N3C(=O)[C@@H](c4ccc(O)cc4)NC3(C)C)[C@@H]2SC1(C)C,129360364.0,,BBB-,"InChI=1S/C21H27N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,22,25H,10H2,1-5H3/t13-,14+,15+,18+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6480,sarpicillin,,COCOC(=O)[C@H]1N2C(=O)[C@@H](N3C(=O)[C@H](c4ccccc4)NC3(C)C)[C@H]2SC1(C)C,,,BBB-,"InChI=1S/C21H27N3O5S/c1-20(2)15(19(27)29-11-28-5)23-17(26)14(18(23)30-20)24-16(25)13(22-21(24,3)4)12-9-7-6-8-10-12/h6-10,13-15,18,22H,11H2,1-5H3/t13-,14+,15+,18+/m0/s1",,R24|R27|R30|,training,,2,802
+B3DB_classification_6492,flomoxef,"(6s,7r)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@H]21,124303469.0,,BBB-,"InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15-/m0/s1",,R24|R27|R30|,training,,2,802
+B3DB_classification_6493,cefmetazole,"(6s,7s)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21,12784852.0,,BBB-,"InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15-/m0/s1",,R24|R27|R27|R30|,training,,2,802
+B3DB_classification_6494,moxalactam (latamoxef),,CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@H]21,,,BBB-,"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)/t12-,18-,20-/m0/s1",,R24|R27|R27|R30|,training,,2,802
+B3DB_classification_6495,,,CO[C@@]1(NC(=O)[C@H]2SC3=S2OC(N)=C3C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,,,BBB-,"InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(31-2,14(30)24(15)7(5)11(28)29)19-9(25)13-35-12-6(10(26)27)8(18)32-36(12)13/h13,15H,3-4,18H2,1-2H3,(H,19,25)(H,26,27)(H,28,29)/t13-,15+,17-,36?/m0/s1",,R24|,training,,2,802
+B3DB_classification_6498,,,CO[C@H](C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O)c1ccc(Cl)c(Cl)c1,,,BBB-,"InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11-,12+,15+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6506,,,CO[C@]1(NC(=O)C2SC(=C(C#N)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,,,BBB-,"InChI=1S/C17H15N7O7S4/c1-23-16(20-21-22-23)33-5-6-4-32-15-17(31-2,14(30)24(15)8(6)11(28)29)19-9(25)13-34-12(35-13)7(3-18)10(26)27/h13,15H,4-5H2,1-2H3,(H,19,25)(H,26,27)(H,28,29)/t13?,15-,17-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6507,zinc3871931,"(6r,7r)-7-[[2-[(2r)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO[C@]1(NC(=O)CSC[C@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,92209762.0,,BBB-,"InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14+,16+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6508,schembl9489255,"(6r,7r)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO[C@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21,6102292.0,,BBB-,"InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6509,,,CO[C@]1(NC(=O)[C@@H](C(=O)O)c2ccsc2)C(=O)N2[C@H](C(=O)O)C(C)(C)S[C@@H]21,,,BBB-,"InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8-,9+,14+,16+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6562,"(2r,5s,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenoxypropanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","(2r,5s,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenoxypropanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",C[C@@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O,42066797.0,,BBB-,"InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9-,11-,12-,15+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6585,aztreonam,"2-[(e)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2r,3s)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid",C[C@@H]1[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,10884593.0,,BBB-,"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8+/t5-,7+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6641,zinc1851098,"(4s,4as,5s,5as,6r,12as)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21,54734921.0,,BBB-,"InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10-,14-,15-,17-,22+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6659,"(6s,7r)-7-[[(2r)-2-(4-hydroxyphenyl)-2-[(6-methyl-4-oxo-1h-pyridine-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6s,7r)-7-[[(2r)-2-(4-hydroxyphenyl)-2-[(6-methyl-4-oxo-1h-pyridine-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cc1cc(=O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2ccc(O)cc2)c[nH]1,92402788.0,,BBB-,"InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6670,"(6r,7r)-7-[[(2s)-2-hydroxy-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6r,7r)-7-[[(2s)-2-hydroxy-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](O)c4ccccc4)[C@H]3SC2)s1,22791966.0,,BBB-,"InChI=1S/C19H18N4O5S3/c1-9-21-22-19(31-9)30-8-11-7-29-17-12(16(26)23(17)13(11)18(27)28)20-15(25)14(24)10-5-3-2-4-6-10/h2-6,12,14,17,24H,7-8H2,1H3,(H,20,25)(H,27,28)/t12-,14+,17-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6671,zinc3830408,"(6s,7s)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4cnnn4)[C@@H]3SC2)s1,7048626.0,,BBB-,"InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6672,,,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@@H](N)c4ccc(O)cc4)[C@@H]3SC2)s1,,,BBB-,"InChI=1S/C19H19N5O5S3/c1-8-22-23-19(32-8)31-7-10-6-30-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(20)9-2-4-11(25)5-3-9/h2-5,12-13,17,25H,6-7,20H2,1H3,(H,21,26)(H,28,29)/t12-,13-,17-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6673,,,Cc1oc(=O)oc1COC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1(C)C,,,BBB-,"InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14+,15+,18-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6674,zinc2015281,"(2s,5s,6r)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,12874082.0,,BBB-,"InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6675,"(2s,5r,6s)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","(2s,5r,6s)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,12884188.0,,BBB-,"InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14-,17+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6676,chembl3558540,"(2s,5s,6r)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,12942042.0,,BBB-,"InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6677,"(2s,5s,6r)-6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","(2s,5s,6r)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,12625909.0,,BBB-,"InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6683,"(6s,7r)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6s,7r)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSC(F)(F)F)[C@@H]2SC1,92403441.0,,BBB-,"InChI=1S/C13H13F3N6O4S3/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26)/t7-,10+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6684,,,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CS/C=C/C#N)[C@H]2SC1,,,BBB-,"InChI=1S/C15H15N7O4S3/c1-21-15(18-19-20-21)29-6-8-5-28-13-10(12(24)22(13)11(8)14(25)26)17-9(23)7-27-4-2-3-16/h2,4,10,13H,5-7H2,1H3,(H,17,23)(H,25,26)/b4-2+/t10-,13+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6685,schembl4401823,"(6r,7s)-7-[[(2r)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1,12853014.0,,BBB-,"InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13+,16+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6691,,,NC(=O)C1C=CN(CC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cc4cccs4)[C@H]3SC2)C=C1,,,BBB-,"InChI=1S/C20H20N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,11,15,19H,8-10H2,(H2,21,26)(H,22,25)(H,28,29)/t15-,19+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6692,,,NC(=O)C1C=CN(C[C@H]2CS[C@@H]3[C@@H](NC(=O)[C@H](c4ccccc4)S(=O)(=O)O)C(=O)N3[C@H]2C(=O)O)C=C1,,,BBB-,"InChI=1S/C22H24N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,13-17,21H,10-11H2,(H2,23,27)(H,24,28)(H,30,31)(H,32,33,34)/t14-,15-,16+,17-,21+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6696,zinc3871892,"2-[(e)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2r,3r)-2-(carbamoyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid",NC(=O)OC[C@H]1[C@@H](NC(=O)/C(=N/OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,129009490.0,,BBB-,"InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7+/t5-,8+/m0/s1",,R24|,training,,2,802
+B3DB_classification_6715,ncgc00016897-01,"(6s,7r)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@@H]12,6604420.0,,BBB-,"InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6718,"(6s,7r)-7-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2h-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6s,7r)-7-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2h-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@@H]12)c1ccc(O)cc1,42066941.0,,BBB-,"InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6719,zinc1530991,"(6s,7s)-7-[[(2r)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@@H]12)c1ccccc1,12897342.0,,BBB-,"InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11+,12-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6720,ks-00001f6r,"(6s,7r)-7-[[(2r)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12)c1ccccc1,12838185.0,,BBB-,"InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6728,"(6s,7r)-7-[[(e)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6s,7r)-7-[[(e)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Nc1nc(/C(=C\CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@@H]23)cs1,92854740.0,,BBB-,"InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1+/t10-,13+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6729,,,Nc1ncc(/C(=N\O[C@H]2CCNC2=O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CN4C=CCC=C4)CS[C@@H]23)s1,,,BBB-,"InChI=1S/C22H23N7O6S2/c23-22-25-8-13(37-22)14(27-35-12-4-5-24-17(12)30)18(31)26-15-19(32)29-16(21(33)34)11(10-36-20(15)29)9-28-6-2-1-3-7-28/h2-3,6-8,12,15,20H,1,4-5,9-10H2,(H2,23,25)(H,24,30)(H,26,31)(H,33,34)/b27-14+/t12-,15+,20-/m0/s1",,R24|,training,,2,802
+B3DB_classification_6732,,,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3C=CCC=C3)CS[C@@H]12,,,BBB-,"InChI=1S/C19H19N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h2-8,15,18H,1,9-11H2,(H,20,23)(H,25,26)/t15-,18+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6733,,,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NCNN3)CS[C@@H]12,,,BBB-,"InChI=1S/C16H17N5O4S3/c22-10(4-9-2-1-3-26-9)19-11-13(23)21-12(15(24)25)8(5-27-14(11)21)6-28-16-17-7-18-20-16/h1-3,11,14,18H,4-7H2,(H,17,20)(H,19,22)(H,24,25)/t11-,14+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6734,zinc3830475,"(6s,7r)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@@H]12,40467099.0,,BBB-,"InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6737,,,O=C(O)C1=C(CN2C=CC(CCS(=O)(=O)O)C=C2)CS[C@H]2[C@H](NC(=O)[C@H](NC(=O)c3nc[nH]c3C(=O)O)c3ccccc3)C(=O)N12,,,BBB-,"InChI=1S/C28H28N6O10S2/c35-23(18(16-4-2-1-3-5-16)31-24(36)19-20(27(38)39)30-14-29-19)32-21-25(37)34-22(28(40)41)17(13-45-26(21)34)12-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,14-15,18,21,26H,8,11-13H2,(H,29,30)(H,31,36)(H,32,35)(H,38,39)(H,40,41)(H,42,43,44)/t18-,21-,26+/m1/s1",,R24|,training,,2,802
+B3DB_classification_6738,zinc3830427,"(6r,7r)-7-[[(2s)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@@H](O)c3ccccc3)C(=O)N12,56840883.0,,BBB-,"InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13+,16-/m1/s1",,R24|,training,,2,802
+B3DB_classification_6843,,,C=C(N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)C(=NOC)c1csc(N)n1,,,BBB-,"InChI=1S/C17H19N5O6S2/c1-7(11(21-27-3)10-6-30-17(18)20-10)19-12-14(24)22-13(16(25)26)9(4-28-8(2)23)5-29-15(12)22/h6,12,15,19H,1,4-5H2,2-3H3,(H2,18,20)(H,25,26)/t12-,15+/m1/s1",,R27|,training,,2,802
+B3DB_classification_6850,meclocycline,"(4r,4ar,5s,5ar,12ar)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,124352396.0,,BBB-,"InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15-,17+,22+/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_6851,4-epimetacycline,"(4r,4ar,5s,5ar,12ar)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,101618467.0,,BBB-,"InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15-,17+,22+/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_6852,cefdinir,"(6s,7s)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NO)c3csc(N)n3)[C@@H]2SC1,124930857.0,,BBB-,"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/t8-,12-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_6853,cefixime,"(6s,7s)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NOCC(=O)O)c3csc(N)n3)[C@@H]2SC1,441197.0,,BBB-,"InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/t10-,14-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_6872,chembl1620938,"(2s,5r,6r)-3,3-dimethyl-6-[[(2s)-2-(methylideneamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",C=N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1,6604509.0,,BBB-,"InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11+,12-,15+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_6914,penamecillin,,CC(=O)OCOC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C,,,BBB-,"InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)/t14-,15-,17-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_6950,amdinocillinpivoxil (pivmecillinam),"2,2-dimethylpropanoyloxymethyl (2r,5r,6r)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC(C)(C)C(=O)OCOC(=O)[C@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,6321258.0,,BBB-,"InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15-,17-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_6951,pivampicillin,"2,2-dimethylpropanoyloxymethyl (2r,5r,6r)-6-[[(2r)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC(C)(C)C(=O)OCOC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,5748626.0,,BBB-,"InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15-,18-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_6966,zinc8035456,"(6s,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]12)c1csc(N)n1)C(=O)O,6604578.0,,BBB-,"InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-13+/t14-,18+/m1/s1",,R27|,training,,2,802
+B3DB_classification_6968,zinc72266854,"(2s,5r,6r)-6-[[(2s)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1,124504469.0,,BBB-,"InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)/t17-,18+,19-,22+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_6975,tobicillin,,CC(C)C(=O)OCc1cccc(OC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1,,,BBB-,"InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21-,22-,24-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_6981,furbucillin,,CC(C)C[C@@H](OC(=O)c1ccco1)C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O,,,BBB-,"InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11-,12+,13-,16+/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_6999,cefcapene,"(6s,7s)-7-[[(e)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CC/C=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1csc(N)n1,53486414.0,,BBB-,"InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3+/t10-,14-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7017,oxetacillin,,CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](c4ccc(O)cc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/t11-,12+,13-,16+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7018,hetacillin,"(2s,5r,6r)-6-[(4s)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O,12309563.0,,BBB-,"InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12+,13-,16+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7019,amantocillin,"(2s,5r,6r)-6-[[(5r,7r)-3-aminoadamantane-1-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)C34C[C@H]5C[C@@H](CC(N)(C5)C3)C4)C(=O)N2[C@H]1C(=O)O,131634524.0,,BBB-,"InChI=1S/C19H27N3O4S/c1-17(2)12(15(24)25)22-13(23)11(14(22)27-17)21-16(26)18-4-9-3-10(5-18)7-19(20,6-9)8-18/h9-12,14H,3-8,20H2,1-2H3,(H,21,26)(H,24,25)/t9-,10-,11-,12+,14-,18?,19?/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7020,isopenicillin n,"(2s,5r,6r)-6-[[(5s)-5-amino-5-carboxypentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O,440723.0,,BBB-,"InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7021,carbenicillin,"(2s,5r,6r)-6-[[(2s)-2-carboxy-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,12877824.0,,BBB-,"InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9-,10+,11-,14+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7022,s-tipc,"(2s,5r,6r)-6-[[(2s)-2-carboxy-2-thiophen-3-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,441232.0,,BBB-,"InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8+,9-,12+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7023,schembl33857,"(2s,5r,6r)-6-[[(2s)-3-(2,3-dihydro-1h-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O,66586209.0,,BBB-,"InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18-,19+,20-,23+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7024,carfecillin,"(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2s)-3-oxo-3-phenoxy-2-phenylpropanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O,66606865.0,,BBB-,"InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15-,16+,17-,20+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7025,pirbenicillin,"(2s,5r,6r)-6-[[(2s)-2-[[2-[[amino(pyridin-4-yl)methylidene]amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)CN=C(N)c3ccncc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O,93980545.0,,BBB-,"InChI=1S/C24H26N6O5S/c1-24(2)18(23(34)35)30-21(33)17(22(30)36-24)29-20(32)16(13-6-4-3-5-7-13)28-15(31)12-27-19(25)14-8-10-26-11-9-14/h3-11,16-18,22H,12H2,1-2H3,(H2,25,27)(H,28,31)(H,29,32)(H,34,35)/t16-,17+,18-,22+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7026,rotamicillin,,CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)Cc3ccc(C4=NCCCN4)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C28H31N5O5S/c1-28(2)22(27(37)38)33-25(36)21(26(33)39-28)32-24(35)20(17-7-4-3-5-8-17)31-19(34)15-16-9-11-18(12-10-16)23-29-13-6-14-30-23/h3-5,7-12,20-22,26H,6,13-15H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)(H,37,38)/t20-,21+,22-,26+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7027,mezlocillin,"(2s,5r,6r)-3,3-dimethyl-6-[[(2s)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,12838178.0,,BBB-,"InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13+,14-,17+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7028,piroxicillin,"(2s,5r,6r)-6-[[(2s)-2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1h-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)Nc3cnc(Nc4ccc(S(N)(=O)=O)cc4)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,124504470.0,,BBB-,"InChI=1S/C27H28N8O9S2/c1-27(2)19(24(40)41)35-22(39)18(23(35)45-27)32-21(38)17(12-3-7-14(36)8-4-12)33-26(42)31-16-11-29-25(34-20(16)37)30-13-5-9-15(10-6-13)46(28,43)44/h3-11,17-19,23,36H,1-2H3,(H,32,38)(H,40,41)(H2,28,43,44)(H2,31,33,42)(H2,29,30,34,37)/t17-,18+,19-,23+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7029,apalcillin,"(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2s)-2-[(4-oxo-1h-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)c3c[nH]c4cccnc4c3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,13051278.0,,BBB-,"InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17+,19-,23+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7030,piridicillin,,CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)c3ccc(-c4ccc(S(=O)(=O)N(CCO)CCO)cc4)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,,,BBB-,"InChI=1S/C32H35N5O11S2/c1-32(2)25(31(45)46)37-29(44)24(30(37)49-32)35-28(43)23(18-3-7-19(40)8-4-18)34-27(42)21-11-12-22(33-26(21)41)17-5-9-20(10-6-17)50(47,48)36(13-15-38)14-16-39/h3-12,23-25,30,38-40H,13-16H2,1-2H3,(H,33,41)(H,34,42)(H,35,43)(H,45,46)/t23-,24+,25-,30+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7031,suncillin,"(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2s)-2-phenyl-2-(sulfoamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NS(=O)(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,23725034.0,,BBB-,"InChI=1S/C16H19N3O7S2/c1-16(2)11(15(22)23)19-13(21)10(14(19)27-16)17-12(20)9(18-28(24,25)26)8-6-4-3-5-7-8/h3-7,9-11,14,18H,1-2H3,(H,17,20)(H,22,23)(H,24,25,26)/t9-,10+,11-,14+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7032,sulbenicillin,"(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenyl-2-sulfoacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O,20055036.0,,BBB-,"InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10-,11+,14-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7033,sultamicillin,,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,,,BBB-,"InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18-,21-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7034,zinc36378557,"[(1r)-3-oxo-1h-2-benzofuran-1-yl] (2s,5r,6r)-6-[[(2r)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O[C@H]1OC(=O)c2ccccc21,21680712.0,,BBB-,"InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7035,zinc11616739,"(2r,5s,6s)-6-[[(2s)-2-carboxy-2-thiophen-3-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](C(=O)O)c3ccsc3)C(=O)N2[C@@H]1C(=O)O,42066925.0,,BBB-,"InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m0/s1",,R27|,training,,2,802
+B3DB_classification_7036,zinc11616730,"(2r,5s,6s)-3,3-dimethyl-6-[[(2s)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)O,71729966.0,,BBB-,"InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m0/s1",,R27|,training,,2,802
+B3DB_classification_7037,zinc4534031,"(2r,5s,6s)-3,3-dimethyl-7-oxo-6-[[(2s)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)O,40488557.0,,BBB-,"InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m0/s1",,R27|,training,,2,802
+B3DB_classification_7038,fenbenicillin,,CC1(C)S[C@@H]2[C@@H](C(=O)[C@@H]2NC(=O)[C@@H](Oc2ccccc2)c2ccccc2)[C@H]1C(=O)O,,,BBB-,"InChI=1S/C23H23NO5S/c1-23(2)16(22(27)28)15-18(25)17(20(15)30-23)24-21(26)19(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,19-20H,1-2H3,(H,24,26)(H,27,28)/t15-,16+,17+,19+,20-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7039,"4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-, 4,4-dioxide, (2s,5r)-","(2s,5s)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC1(C)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O,7018315.0,,BBB-,"InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6-/m0/s1",,R27|,training,,2,802
+B3DB_classification_7040,tigemonam,,CC1(C)[C@H](NC/C(=N/OCC(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O,,,BBB-,"InChI=1S/C12H17N5O8S2/c1-12(2)9(10(20)17(12)25-27(21,22)23)14-3-6(16-24-4-8(18)19)7-5-26-11(13)15-7/h5,9,14H,3-4H2,1-2H3,(H2,13,15)(H,18,19)(H,21,22,23)/b16-6-/t9-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7042,cefalexin,,CC1=C(C(=O)OCC(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,,,BBB-,"InChI=1S/C22H27N3O6S/c1-12-11-32-20-16(24-18(27)15(23)13-8-6-5-7-9-13)19(28)25(20)17(12)21(29)30-10-14(26)31-22(2,3)4/h5-9,15-16,20H,10-11,23H2,1-4H3,(H,24,27)/t15-,16-,20-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7147,meticillin (tameticillin),,CCN(CC)CCOC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)c3c(OC)cccc3OC)[C@H]2SC1(C)C,,,BBB-,"InChI=1S/C23H33N3O6S/c1-7-25(8-2)12-13-32-22(29)18-23(3,4)33-21-17(20(28)26(18)21)24-19(27)16-14(30-5)10-9-11-15(16)31-6/h9-11,17-18,21H,7-8,12-13H2,1-6H3,(H,24,27)/t17-,18-,21-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7156,cefoperazone,"(6s,7s)-7-[[(2r)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2ccc(O)cc2)C(=O)C1=O,45933562.0,,BBB-,"InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16+,22+/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7157,piperacillin,"(2r,5s,6s)-6-[[(2r)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)C1=O,43067.0,,BBB-,"InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14+,15-,20+/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7174,bacmecillinam,,CCOC(=O)O[C@H](C)OC(=O)[C@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,,,BBB-,"InChI=1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3/t13-,14-,15-,17-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7184,nafcillin,"(2r,5s,6s)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CCOc1ccc2ccccc2c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O,92209301.0,,BBB-,"InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7195,propicillin,"(2r,5s,6s)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenoxybutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",CC[C@@H](Oc1ccccc1)C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O,42066863.0,,BBB-,"InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11-,12+,13-,16+/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7262,rolitetracycline,"(4r,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-n-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)[C@H]1C(=O)C(C(=O)NCN2CCCC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,100076684.0,,BBB-,"InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31-32,35,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20+,26+,27-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7263,chlortetracycline,"(4r,4as,5as,6s,12ar)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,54678407.0,,BBB-,"InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15+,21-,22-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7264,zinc13783337,"(4r,4as,5as,6r,12ar)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12,92460289.0,,BBB-,"InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14+,15+,21-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7265,akos030241499,"(4r,4ar,5s,5as,6s,12ar)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,137244778.0,,BBB+,"InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13+,14+,17-,21+,22-/m0/s1",,R27|,training,,2,802
+B3DB_classification_7266,epitetracycline,"(4r,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,54682506.0,,BBB-,"InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15+,21+,22-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7267,oxytetracycline,"(4r,4ar,5s,5ar,6s,12ar)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,54678403.0,,BBB-,"InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14-,17+,21-,22+/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7268,pecocycline,,CN(C)[C@H]1C(O)=C(C(=O)NCN2CCC[C@H](C(=O)O)C2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C29H35N3O10/c1-28(41)14-7-4-8-17(33)18(14)22(34)19-15(28)10-16-21(31(2)3)23(35)20(25(37)29(16,42)24(19)36)26(38)30-12-32-9-5-6-13(11-32)27(39)40/h4,7-8,13,15-16,21,33,35-36,41-42H,5-6,9-12H2,1-3H3,(H,30,38)(H,39,40)/t13-,15-,16-,21+,28+,29-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7269,guamecycline,,CN(C)[C@H]1C(O)=C(C(=O)NCN2CCN(C(=N)NC(=N)N)CC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,38,40-41,44-45H,7-12H2,1-3H3,(H,33,43)(H5,30,31,32,34)/t14-,15-,20+,28+,29-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7270,pipacycline,,CN(C)[C@H]1C(O)=C(C(=O)NCN2CCN(CCO)CC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,34-35,37-38,41-42H,7-14H2,1-3H3,(H,30,40)/t16-,17-,22+,28+,29-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7271,lymecycline,,CN(C)[C@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21+,28+,29-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7272,penimocycline,,CN(C)[C@H]1C(O)=C(C(=O)NCN[C@@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C39H43N5O12S/c1-37(2)29(36(53)54)44-34(52)25(35(44)57-37)42-33(51)24(16-10-7-6-8-11-16)40-15-41-32(50)23-28(47)26(43(4)5)19-14-18-22(30(48)39(19,56)31(23)49)27(46)21-17(38(18,3)55)12-9-13-20(21)45/h6-13,18-19,24-26,29,35,40,45,47-48,55-56H,14-15H2,1-5H3,(H,41,50)(H,42,51)(H,53,54)/t18-,19-,24+,25-,26+,29+,35-,38+,39-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7273,clomocycline,,CN(C)[C@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16+,22-,23-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7274,apicycline,,CN(C)[C@H]1C(O)=C(C(=O)N[C@H](C(=O)O)N2CCN(CCO)CC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C30H38N4O11/c1-29(44)14-5-4-6-17(36)18(14)22(37)19-15(29)13-16-21(32(2)3)23(38)20(25(40)30(16,45)24(19)39)27(41)31-26(28(42)43)34-9-7-33(8-10-34)11-12-35/h4-6,15-16,21,26,35-36,38-39,44-45H,7-13H2,1-3H3,(H,31,41)(H,42,43)/t15-,16-,21+,26-,29+,30-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7275,nitrocycline,,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc([N+](=O)[O-])c4C[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C21H21N3O9/c1-23(2)15-9-6-7-5-8-10(24(32)33)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(22)30/h3-4,7,9,15,25,27-28,31H,5-6H2,1-2H3,(H2,22,30)/t7-,9-,15+,21-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7276,demecycline,,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@H](O)[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-25,27-28,31H,6H2,1-2H3,(H2,22,30)/t8-,9-,14+,15-,21-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7277,amicycline,,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(ccc(N)c4O)C[C@H]3C[C@@H]12,,,BBB-,"InChI=1S/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25,27-28,31H,5-6,22H2,1-2H3,(H2,23,30)/t8-,9-,14+,21-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7278,etamocycline,,CN(CCN(C)CNC(=O)C1=C(O)[C@H](N(C)C)[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C1=O)C(=O)c1c(O)cccc1[C@@]3(C)O)CNC(=O)C1=C(O)[C@@H](N(C)C)[C@H]2C[C@H]3C(=C(O)[C@@]2(O)C1=O)C(=O)c1c(O)cccc1[C@@]3(C)O,,,BBB-,"InChI=1S/C50H60N6O16/c1-47(69)21-11-9-13-27(57)29(21)37(59)31-23(47)17-25-35(53(3)4)39(61)33(43(65)49(25,71)41(31)63)45(67)51-19-55(7)15-16-56(8)20-52-46(68)34-40(62)36(54(5)6)26-18-24-32(42(64)50(26,72)44(34)66)38(60)30-22(48(24,2)70)12-10-14-28(30)58/h9-14,23-26,35-36,57-58,61-64,69-72H,15-20H2,1-8H3,(H,51,67)(H,52,68)/t23-,24-,25-,26+,35+,36-,47+,48+,49-,50+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7316,aspoxicillin,,CNC(=O)C[C@H](N)C(=O)N[C@@H](C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O)c1ccc(O)cc1,,,BBB-,"InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13+,14-,15+,19-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7335,zinc3830479,"(6s,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1csc(N)n1,12775087.0,,BBB+,"InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7+/t8-,11+/m1/s1",,R27|,training,,2,802
+B3DB_classification_7336,oximonam,,CO/N=C(/C(=O)N[C@H]1C(=O)N(OCC(=O)O)[C@@H]1C)c1csc(N)n1,,,BBB-,"InChI=1S/C12H15N5O6S/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)/b16-9+/t5-,8-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7337,ceftiolene,,CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C=CSc3n[nH]c(=O)c(=O)n3CC=O)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2?,26-10+/t11-,17-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7338,cefditoren,,CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C=Cc3scnc3C)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3?,24-12+/t13-,17-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7339,cefuracetime,,CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1ccco1,,,BBB-,"InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11+/t12-,16-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7340,ceftioxide,,CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C[S+]([O-])[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9+/t10-,14-,31?/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7341,ceftizoxime alapivoxil (ky020),,CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@@H]12)c1csc(NC(=O)[C@@H](C)N)n1,,,BBB-,"InChI=1S/C22H28N6O8S2/c1-10(23)15(29)26-21-24-11(8-38-21)13(27-34-5)16(30)25-14-17(31)28-12(6-7-37-18(14)28)19(32)35-9-36-20(33)22(2,3)4/h6,8,10,14,18H,7,9,23H2,1-5H3,(H,25,30)(H,24,26,29)/b27-13+/t10-,14+,18+/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7342,cefuroxime-pivoxetil,,CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O[C@H](C)OC(=O)C(C)(C)OC)=C(COC(N)=O)CS[C@@H]12)c1ccco1,,,BBB-,"InChI=1S/C23H28N4O11S/c1-11(38-21(31)23(2,3)33-4)37-20(30)16-12(9-36-22(24)32)10-39-19-15(18(29)27(16)19)25-17(28)14(26-34-5)13-7-6-8-35-13/h6-8,11,15,19H,9-10H2,1-5H3,(H2,24,32)(H,25,28)/b26-14+/t11-,15-,19-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7344,,,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C19H18N6O5S2/c1-30-23-12(11-9-32-19(20)21-11)15(26)22-13-16(27)25-14(18(28)29)10(8-31-17(13)25)7-24-5-3-2-4-6-24/h2-6,9,13,17H,7-8H2,1H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17+/m1/s1",,R27|,training,,2,802
+B3DB_classification_7345,gloximonam,"tert-butyl 2-[2-[(2r,3r)-3-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxyacetyl]oxyacetate",CO/N=C(\C(=O)N[C@H]1C(=O)N(OCC(=O)OCC(=O)OC(C)(C)C)[C@@H]1C)c1csc(N)n1,9570859.0,,BBB-,"InChI=1S/C18H25N5O8S/c1-9-13(21-15(26)14(22-28-5)10-8-32-17(19)20-10)16(27)23(9)30-7-11(24)29-6-12(25)31-18(2,3)4/h8-9,13H,6-7H2,1-5H3,(H2,19,20)(H,21,26)/b22-14-/t9-,13-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7346,cefotaxime,"(6s,7s)-3-(acetyloxymethyl)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1,5361354.0,,BBB-,"InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7347,ceftiofur,"(6s,7s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@@H]12)c1csc(N)n1,92402762.0,,BBB-,"InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7348,ceftriaxone,"(6s,7s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1h-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@@H]12)c1csc(N)n1,92851520.0,,BBB-,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7349,cefodizime,"(6s,7s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@@H]12)c1csc(N)n1,51066557.0,,BBB-,"InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7350,cefmenoxime,"(6s,7s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)c1csc(N)n1,124303407.0,,BBB-,"InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7351,zinc136464202,"(6s,7s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyltetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CS[C@@H]12)c1csc(N)n1,,,BBB-,"InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9-/t10-,14-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7352,ceftizoxime,"(6s,7s)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1csc(N)n1,24847915.0,,BBB-,"InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7353,cefuroxime-axetil,"[(1r)-1-acetyloxyethyl] (6s,7s)-3-(carbamoyloxymethyl)-7-[[(2z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O[C@H](C)OC(C)=O)=C(COC(N)=O)CS[C@@H]12)c1ccco1,18611208.0,,BBB-,"InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10-,14+,18+/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7368,dtxsid801001097,"(6r,7r)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO)c3csc(N)n3)[C@H]2SC1,154735071.0,,BBB-,"InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/t8-,12-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7369,cefpodoxime,"(6r,7r)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOC)c3csc(N)n3)[C@H]2SC1,123816.0,,BBB-,"InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/t9-,13-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7370,"[(1s)-1-propan-2-yloxycarbonyloxyethyl] (6s,7s)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate","[(1s)-1-propan-2-yloxycarbonyloxyethyl] (6s,7s)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",COCC1=C(C(=O)O[C@H](C)OC(=O)OC(C)C)N2C(=O)[C@H](NC(=O)C(=NOC)c3csc(N)n3)[C@@H]2SC1,124250141.0,,BBB+,"InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/t10-,14-,18-/m0/s1",,R27|,training,,2,802
+B3DB_classification_7372,sarmoxicillin,,COCOC(=O)[C@H]1N2C(=O)[C@@H](N3C(=O)[C@H](c4ccc(O)cc4)NC3(C)C)[C@H]2SC1(C)C,,,BBB-,"InChI=1S/C21H27N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,22,25H,10H2,1-5H3/t13-,14+,15+,18+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7376,"(6s,7s)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1h-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6s,7s)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1h-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@@H]12)c1csc(N)n1,124919990.0,,BBB-,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/t9-,15-/m0/s1",,R27|,training,,2,802
+B3DB_classification_7377,zinc252676467,"(6s,7s)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@@H]12)c1csc(N)n1,124866486.0,,BBB-,"InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/t13-,17-/m0/s1",,R27|,training,,2,802
+B3DB_classification_7379,clometocillin,,CO[C@@H](C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O)c1ccc(Cl)c(Cl)c1,,,BBB-,"InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11+,12+,15-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7381,cephalosporin-c,,CO[C@@]1(NC(=O)C2SC(=C(C#N)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21,,,BBB-,"InChI=1S/C17H15N7O7S4/c1-23-16(20-21-22-23)33-5-6-4-32-15-17(31-2,14(30)24(15)8(6)11(28)29)19-9(25)13-34-12(35-13)7(3-18)10(26)27/h13,15H,4-5H2,1-2H3,(H,19,25)(H,26,27)(H,28,29)/t13?,15-,17-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7382,cefotetan,"(6s,7s)-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",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]21,13017849.0,,BBB-,"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-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7383,cefminox,"(6s,7s)-7-[[2-[(2r)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO[C@@]1(NC(=O)CSC[C@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21,22828690.0,,BBB-,"InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7384,cefoxitin,"(6s,7s)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]21,22790724.0,,BBB-,"InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7385,temocillin,,CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccsc2)C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O,,,BBB-,"InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8-,9+,14-,16-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7469,phenethicillin (pheneticillin),"(2r,5s,6s)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenoxypropanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",C[C@@H](Oc1ccccc1)C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O,40520299.0,,BBB-,"InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9-,11+,12-,15+/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7475,aztreonam,"2-[(e)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2r,3r)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid",C[C@@H]1[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,22842006.0,,BBB-,"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8+/t5-,7-/m1/s1",,R27|,training,,2,802
+B3DB_classification_7476,aztreonam,"2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2r,3s)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid",C[C@@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,54458047.0,,BBB-,"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/t5-,7+/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7479,tazobactam,"(2s,3r,5r)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",C[C@@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,7048520.0,,BBB-,"InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7565,doxycycline,"(4s,4as,5r,5as,6r,12as)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@H](O)[C@H]21,93077228.0,,BBB-,"InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10-,14-,15-,17+,22+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7578,cefpiramide,,Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2ccc(O)cc2)cn1,,,BBB-,"InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18+,23+/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7593,prazocillin,"(2r,5s,6s)-6-[[2-(2,6-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1cnn(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O,73952151.0,,BBB-,"InChI=1S/C19H18Cl2N4O4S/c1-8-7-22-25(13-9(20)5-4-6-10(13)21)12(8)15(26)23-11-16(27)24-14(18(28)29)19(2,3)30-17(11)24/h4-7,11,14,17H,1-3H3,(H,23,26)(H,28,29)/t11-,14+,17-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7595,cefcanel-daloxate,,Cc1nnc(SCC2=C(C(=O)OCc3oc(=O)oc3C)N3C(=O)[C@H](NC(=O)[C@H](OC(=O)[C@H](C)N)c4ccccc4)[C@@H]3SC2)s1,,,BBB-,"InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)/t12-,18-,20+,23-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7597,zinc95093058,"(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2r,5r,6r)-6-[[(2r)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",Cc1oc(=O)oc1COC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,6321268.0,,BBB-,"InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14-,15-,18-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7598,chembl1622721,"(2r,5s,6s)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O,31715.0,,BBB-,"InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7599,nsc-277175,"(2r,5s,6r)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O,3246592.0,,BBB+,"InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14-,17+/m1/s1",,R27|,training,,2,802
+B3DB_classification_7600,chembl1742950,"(2r,5s,6s)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O,6604491.0,,BBB-,"InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7601,sbi-0051468.p003,"(2s,5r,6s)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2ccccc2)c1C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,1751514.0,,BBB-,"InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14-,17+/m0/s1",,R27|,training,,2,802
+B3DB_classification_7602,oxacillin,"(2r,5s,6s)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2ccccc2)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O,7048732.0,,BBB-,"InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7603,cloxacillin,"(2r,5s,6s)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O,6604481.0,,BBB-,"InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7607,cefivitril,"(6r,7r)-7-[[2-[(e)-2-cyanoethenyl]sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS/C=C/C#N)[C@H]2SC1,6506972.0,,BBB-,"InChI=1S/C15H15N7O4S3/c1-21-15(18-19-20-21)29-6-8-5-28-13-10(12(24)22(13)11(8)14(25)26)17-9(23)7-27-4-2-3-16/h2,4,10,13H,5-7H2,1H3,(H,17,23)(H,25,26)/b4-2+/t10-,13-/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7619,carumonam,"2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2s,3s)-2-(carbamoyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid",NC(=O)OC[C@@H]1[C@H](NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,55568.0,,BBB-,"InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/t5-,8+/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7639,ceforanide,"(6s,7s)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",NCc1ccccc1CC(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@@H]12,20056502.0,,BBB-,"InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7646,zinc11616774,"(6s,7s)-7-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2h-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",N[C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@@H]12)c1ccc(O)cc1,42066937.0,,BBB-,"InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13+,17+/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7647,loracarbef,"(6s,7r)-7-[[(2r)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",N[C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@@H]12)c1ccccc1,12897339.0,,BBB-,"InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11+,12+/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7648,cefaclor,"(6s,7s)-7-[[(2r)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",N[C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12)c1ccccc1,40969889.0,,BBB-,"InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10+,14+/m1/s1",,R27|R30|,training,,2,802
+B3DB_classification_7652,ceftibuten,"(6s,7s)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",Nc1nc(C(=CCC(=O)O)C(=O)N[C@H]2C(=O)N3C(C(=O)O)=CCS[C@@H]23)cs1,131632451.0,,BBB-,"InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/t10-,13-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_7658,cefonicid,"(6s,7s)-7-[[(2r)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@H]2[C@@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12,92402736.0,,BBB-,"InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13+,16-/m0/s1",,R27|R30|,training,,2,802
+B3DB_classification_3,clioquinol,5-chloro-7-iodoquinolin-8-ol,Oc1c(I)cc(Cl)c2cccnc12,2788.0,-2.4,BBB-,"InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",,R18|R26|R27|,training,,3,3
+B3DB_classification_5439,iodoquinol,"5,7-diiodoquinolin-8-ol",Oc1c(I)cc(I)c2cccnc12,3728.0,,BBB-,"InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",,R14|,training,,3,3
+B3DB_classification_5963,chloroxine,"5,7-dichloroquinolin-8-ol",Oc1c(Cl)cc(Cl)c2cccnc12,2722.0,,BBB-,"InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",,R23|,training,,3,3
+B3DB_classification_4,bbcpd11 (cimetidine analog) (y-g13),2-[2-[(3-bromopyridin-2-yl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine,CCNC(=NCCSCc1ncccc1Br)NC#N,14022517.0,-2.15,BBB-,"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,,4,49
+B3DB_classification_11,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,-2.0,BBB-,"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,,4,49
+B3DB_classification_13,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,-1.9,BBB-,"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,,4,49
+B3DB_classification_17,"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,BBB-,"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,,4,49
+B3DB_classification_52,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,BBB-,"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,,4,49
+B3DB_classification_53,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,-1.4,BBB-,"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,,4,49
+B3DB_classification_72,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,-1.3,BBB-,"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,,4,49
+B3DB_classification_75,skf 93319,,COc1cccnc1CCCCNc1ncc(Cc2cccc(C)n2)c(=O)[nH]1,,-1.3,BBB-,"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,,4,49
+B3DB_classification_90,,,CN/C(=C/[N+](=O)[O-])NCCSc1ccc(CN(C)C)o1,,-1.23,BBB-,"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,,4,49
+B3DB_classification_91,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,-1.23,BBB-,"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,,4,49
+B3DB_classification_92,ranitidine,,CN/C(=N\C[N+](=O)[O-])NCCSCc1coc(CN(C)C)c1,,-1.23,BBB-,"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,,4,49
+B3DB_classification_93,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,BBB-,"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,,4,49
+B3DB_classification_94,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,-1.23,BBB-,"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,,4,49
+B3DB_classification_95,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,-1.23,BBB-,"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,,4,49
+B3DB_classification_96,,,CNC(C[N+](=O)[O-])=NCCSc1ccc(CN(C)C)o1,,-1.23,BBB-,"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,,4,49
+B3DB_classification_111,compound 35,,CN(C)Cc1ccc(CSCCNC2N=CC=C2[N+](=O)[O-])o1,,-1.12,BBB-,"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,,4,49
+B3DB_classification_112,74188-86-6,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,-1.12,BBB-,"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,,4,49
+B3DB_classification_113,bbcpd17,,CN(C)Cc1ccc(SCCNc2[nH]ccc2[N+](=O)[O-])o1,,-1.12,BBB-,"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,,4,49
+B3DB_classification_120,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,-1.1,BBB-,"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,,4,49
+B3DB_classification_123,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,-1.06,BBB-,"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,,4,49
+B3DB_classification_196,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,-0.73,BBB+,"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,,4,49
+B3DB_classification_197,-,,CN(C)Cc1ccc(SCCNc2[nH]cc(Cc3ccccc3)c2[N+](=O)[O-])o1,,-0.73,BBB+,"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,,4,49
+B3DB_classification_198,b-057,,CN(C)Cc1ccc(CSCCNc2[nH]ccc2Cc2ccccc2)o1,,-0.73,BBB+,"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,,4,49
+B3DB_classification_199,,,CN(C)Cc1ccc(CSCCNc2cc(Cc3ccccc3)c[nH]2)o1,,-0.73,BBB+,"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,,4,49
+B3DB_classification_224,-,,O=C(O)c1cc[nH]c1NCCSCc1ncccc1Br,,-0.67,BBB+,"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,,4,49
+B3DB_classification_225,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,-0.67,BBB+,"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,,4,49
+B3DB_classification_228,compound 31,,O=[N+]([O-])C1=CC=NC1NCCSCc1ncccc1Br,,-0.67,BBB+,"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,,4,49
+B3DB_classification_229,b-049,,O=[N+]([O-])c1[nH]ccc1NCCSCc1ncccc1Br,,-0.67,BBB+,"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,,4,49
+B3DB_classification_231,112598-30-8,3-nitro-n-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1h-pyrrol-2-amine,O=[N+]([O-])c1cc[nH]c1NCCSCc1ccccn1,14022481.0,-0.66,BBB+,"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,,4,49
+B3DB_classification_235,compound 32,,O=[N+]([O-])C1=CC=NC1NCCSCc1ccccn1,,-0.66,BBB+,"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,,4,49
+B3DB_classification_367,compound 38,,CN(C)Cc1ccnc(-c2cccc(NC3N=CC=C3[N+](=O)[O-])c2)c1,,-0.28,BBB+,"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,,4,49
+B3DB_classification_368,bbcpd19 (ranitidine analog),,CN(C)Cc1ccnc(-c2cccc(NC3NC=CC3[N+](=O)[O-])c2)c1,,-0.28,BBB+,"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,,4,49
+B3DB_classification_369,112598-49-9,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,-0.28,BBB+,"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,,4,49
+B3DB_classification_372,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,-0.27,BBB+,"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,,4,49
+B3DB_classification_373,compound 37,,CN(C)Cc1ccc(-c2cccc(NC3N=CC=C3[N+](=O)[O-])c2)o1,,-0.27,BBB+,"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,,4,49
+B3DB_classification_374,bbcpd18 (ranitidine analog),,CN(C)c1ccc(-c2cccc(Nc3[nH]ccc3[N+](=O)[O-])c2)o1,,-0.27,BBB+,"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,,4,49
+B3DB_classification_461,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,-0.12,BBB+,"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,,4,49
+B3DB_classification_2175,omeprazole,,Cc1cc(C(C)(C)SC(C)(C)CNc2[nH]ccc2[N+](=O)[O-])nc(C)c1C,,,BBB+,"InChI=1S/C19H28N4O2S/c1-12-10-16(22-14(3)13(12)2)19(6,7)26-18(4,5)11-21-17-15(23(24)25)8-9-20-17/h8-10,20-21H,11H2,1-7H3",-1.0,R1|R13|R19|R28|R9|R24|R27|R27|R30|R36|,training,,4,49
+B3DB_classification_2185,trimetrexate,,Cc1ccc(CC2=CN=C(NCCSCc3ccc(CN(C)C)o3)NC2)cn1,,,BBB-,"InChI=1S/C21H29N5OS/c1-16-4-5-17(11-23-16)10-18-12-24-21(25-13-18)22-8-9-28-15-20-7-6-19(27-20)14-26(2)3/h4-7,11-12H,8-10,13-15H2,1-3H3,(H2,22,24,25)",-1.0,R1|R13|R13|R19|R28|R9|R24|R27|R30|R36|,training,,4,49
+B3DB_classification_3170,,,CN(C)Cc1ccc(-c2cccc(N[C@H]3N=CC=C3[N+](=O)[O-])c2)o1,,,BBB+,"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/t17-/m1/s1",-1.0,R13|,training,,4,49
+B3DB_classification_3171,,,CN(C)Cc1ccc(CSCCN[C@H]2N=CC=C2[N+](=O)[O-])o1,,,BBB-,"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/t14-/m1/s1",-1.0,R13|,training,,4,49
+B3DB_classification_3172,,,CN(C)Cc1ccnc(-c2cccc(N[C@H]3N=CC=C3[N+](=O)[O-])c2)c1,,,BBB+,"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/t18-/m1/s1",-1.0,R13|,training,,4,49
+B3DB_classification_3774,,,O=[N+]([O-])C1=CC=N[C@@H]1NCCSCc1ccccn1,,,BBB+,"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/t12-/m1/s1",-1.0,R13|,training,,4,49
+B3DB_classification_3775,,,O=[N+]([O-])C1=CC=N[C@@H]1NCCSCc1ncccc1Br,,,BBB+,"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/t12-/m1/s1",-1.0,R13|,training,,4,49
+B3DB_classification_5277,unii-p41pml4ghr,"1-n'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-n-methyl-2-nitroethene-1,1-diamine",CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,4513.0,,BBB-,"InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3",,R14|,training,,4,49
+B3DB_classification_6258,,,CCNCNCCSCc1ncccc1Br.N#CN,,,BBB-,"InChI=1S/C11H18BrN3S.CH2N2/c1-2-13-9-14-6-7-16-8-11-10(12)4-3-5-15-11;2-1-3/h3-5,13-14H,2,6-9H2,1H3;2H2",,R24|,training,,4,49
+B3DB_classification_6429,,,CNCNCCSCc1nc[nH]c1C.N#CN,,,BBB-,"InChI=1S/C9H18N4S.CH2N2/c1-8-9(13-7-12-8)5-14-4-3-11-6-10-2;2-1-3/h7,10-11H,3-6H2,1-2H3,(H,12,13);2H2",,R24|,training,,4,49
+B3DB_classification_6434,,,CN[C@@H](C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,,,BBB-,"InChI=1S/C13H24N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,13-15H,6-10H2,1-3H3/t13-/m1/s1",,R24|,training,,4,49
+B3DB_classification_6549,,,COc1cccnc1CCCCNC1=NC(=O)[C@H](Cc2ccc(C)nc2)C=N1,,,BBB-,"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/h5,7-9,11,13-14,17H,3-4,6,10,12H2,1-2H3,(H,23,26,27)/t17-/m1/s1",,R24|,training,,4,49
+B3DB_classification_5,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,BBB-,"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,,5,328
+B3DB_classification_7,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,BBB-,"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,,5,328
+B3DB_classification_247,beta-oxycodol,,COc1ccc2c3c1O[C@@H]1C(O)CC[C@@]4(O)C(C2)NCC[C@]314,,-0.6,BBB+,"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,,5,328
+B3DB_classification_248,"(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,BBB+,"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,5,328
+B3DB_classification_342,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,-0.3,BBB+,"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,,5,328
+B3DB_classification_402,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,-0.2,BBB+,"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,,5,328
+B3DB_classification_552,dl-morphan,"17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol",CN1CCC23CCCCC2C1Cc1ccc(O)cc13,3918.0,0.0,BBB+,"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,,5,328
+B3DB_classification_553,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)cc13,5359272.0,0.0,BBB+,"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,,5,328
+B3DB_classification_567,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)CC3,5360696.0,0.02,BBB+,"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,,5,328
+B3DB_classification_624,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@]314,5284603.0,0.11,BBB+,"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,,5,328
+B3DB_classification_654,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,BBB+,"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,,5,328
+B3DB_classification_672,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)C31,59664531.0,0.2,BBB+,"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,,5,328
+B3DB_classification_679,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)CC3,6916184.0,0.22,BBB+,"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,,5,328
+B3DB_classification_730,357-70-0,"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)C2,3449.0,0.32,BBB+,"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,,5,328
+B3DB_classification_731,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)C2,9651.0,0.32,BBB+,"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,,5,328
+B3DB_classification_734,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@]314,5284569.0,0.32,BBB+,"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,,5,328
+B3DB_classification_745,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,BBB+,"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,,5,328
+B3DB_classification_826,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,BBB+,"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,,5,328
+B3DB_classification_834,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,4736.0,0.54,BBB+,"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,,5,328
+B3DB_classification_838,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,BBB+,"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,,5,328
+B3DB_classification_839,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@@]341,5284543.0,0.55,BBB+,"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,,5,328
+B3DB_classification_840,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,BBB+,"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,,5,328
+B3DB_classification_858,"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)CCC341,2828.0,0.6,BBB+,"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,,5,328
+B3DB_classification_860,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@@]341,5284371.0,0.6,BBB+,"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,,5,328
+B3DB_classification_865,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,1223.0,0.6,BBB+,"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,,5,328
+B3DB_classification_1092,nalmefene,"(4r,4as,7as,12bs)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol",C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,5284594.0,,BBB+,"InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1",-1.0,R1|R6|R27|R30|,training,,5,328
+B3DB_classification_1093,xorphanol,"(1r,9r,10r,11s)-17-(cyclobutylmethyl)-11-methyl-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol",C=C1C[C@H](C)[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CCC2)C1,5488631.0,,BBB+,"InChI=1S/C23H31NO/c1-15-10-16(2)22-21-11-18-6-7-19(25)12-20(18)23(22,13-15)8-9-24(21)14-17-4-3-5-17/h6-7,12,16-17,21-22,25H,1,3-5,8-11,13-14H2,2H3/t16-,21+,22-,23+/m0/s1",-1.0,R1|R6|R27|R30|,training,,5,328
+B3DB_classification_1117,dtxsid90937058,"19-[(2r)-2-hydroxypentan-2-yl]-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol",C=CCN1CCC23c4c5ccc(O)c4OC2C2(OC)C=CC3(CC2[C@](C)(O)CCC)C1C5,72090.0,,BBB+,"InChI=1S/C27H35NO4/c1-5-9-24(3,30)19-16-25-10-11-27(19,31-4)23-26(25)12-14-28(13-6-2)20(25)15-17-7-8-18(29)22(32-23)21(17)26/h6-8,10-11,19-20,23,29-30H,2,5,9,12-16H2,1,3-4H3/t19?,20?,23?,24-,25?,26?,27?/m1/s1",-1.0,R1|R27|R30|,training,,5,328
+B3DB_classification_1118,diacetylnalorphine,"(9-acetyloxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate",C=CCN1CCC23c4c5ccc(OC(C)=O)c4OC2C(OC(C)=O)C=CC3C1C5,631837.0,,BBB+,"InChI=1S/C23H25NO5/c1-4-10-24-11-9-23-16-6-8-19(28-14(3)26)22(23)29-21-18(27-13(2)25)7-5-15(20(21)23)12-17(16)24/h4-8,16-17,19,22H,1,9-12H2,2-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,5,328
+B3DB_classification_1121,levallorphan,"(1r,9r,10r)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol",C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,5359371.0,,BBB+,"InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,5,328
+B3DB_classification_1122,nalorphine,"(4r,4ar,7s,7ar,12bs)-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol",C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,5284595.0,,BBB+,"InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1",-1.0,R1|R27|R30|,training,,5,328
+B3DB_classification_1203,diacetylmorphine,"[(4r,4ar,7s,7ar,12bs)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate",CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,5462328.0,,BBB+,"InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1",-1.0,R1|R6|R27|R30|,training,,5,328
+B3DB_classification_1243,rel-pentazocine,"(1r,9r,13s)-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)ccc3C[C@@H]1[C@H]2C,9669.0,,BBB+,"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",-1.0,R1|R27|R30|,training,,5,328
+B3DB_classification_1244,nalmexone,"(4r,4as,7ar,12bs)-4a,9-dihydroxy-3-(3-methylbut-2-enyl)-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",CC(C)=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,5360516.0,,BBB+,"InChI=1S/C21H25NO4/c1-12(2)6-9-22-10-8-20-17-13-3-4-14(23)18(17)26-19(20)15(24)5-7-21(20,25)16(22)11-13/h3-4,6,16,19,23,25H,5,7-11H2,1-2H3/t16-,19+,20+,21-/m1/s1",-1.0,R1|R6|R27|R30|,training,,5,328
+B3DB_classification_1378,dezocine,"15-amino-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-4-ol",CC12CCCCCC(Cc3ccc(O)cc31)C2N,4630917.0,,BBB+,"InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3",-1.0,R1|R19|R27|R27|R30|,training,,5,328
+B3DB_classification_1388,"morphinan-3-ol, 6,7-didehydro-4,5-epoxy-6,17-dimethyl-, (5.alpha.)-","3,7-dimethyl-2,4,4a,5,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol",CC1=CCC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5,519207.0,,BBB+,"InChI=1S/C18H21NO2/c1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3",-1.0,R1|R27|R30|,training,,5,328
+B3DB_classification_1392,metazocine,"1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",CC1C2Cc3ccc(O)cc3C1(C)CCN2C,62518.0,,BBB+,"InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,5,328
+B3DB_classification_1393,ribavirin,"10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1,19143.0,,BBB+,"InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3",-1.0,R1|R19|R19|R28|R6|R27|R27|R30|R36|,training,,5,328
+B3DB_classification_1394,phenazocine,"1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1,14707.0,,BBB+,"InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|,training,,5,328
+B3DB_classification_1411,ketazocine,"(1r,9s)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one",CC1[C@H]2C(=O)c3ccc(O)cc3[C@]1(C)CCN2CC1CC1,71426.0,,BBB+,"InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11?,16-,18+/m0/s1",-1.0,R1|R27|R30|,training,,5,328
+B3DB_classification_1451,homprenorphine,"2-[5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]butan-2-ol",CCC(C)(O)C1CC23C=CC1(OC)C1Oc4c(OC)ccc5c4C12CCN(CC1CC1)C3C5,3084250.0,,BBB+,"InChI=1S/C28H37NO4/c1-5-25(2,30)20-15-26-10-11-28(20,32-4)24-27(26)12-13-29(16-17-6-7-17)21(26)14-18-8-9-19(31-3)23(33-24)22(18)27/h8-11,17,20-21,24,30H,5-7,12-16H2,1-4H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,5,328
+B3DB_classification_1485,gemazocine,"10-(cyclopropylmethyl)-1-ethyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",CCC12CCN(CC3CC3)C(Cc3ccc(O)cc31)C2(C)C,219096.0,,BBB+,"InChI=1S/C20H29NO/c1-4-20-9-10-21(13-14-5-6-14)18(19(20,2)3)11-15-7-8-16(22)12-17(15)20/h7-8,12,14,18,22H,4-6,9-11,13H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,5,328
+B3DB_classification_1486,cogazocine,"10-(cyclobutylmethyl)-1-ethyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",CCC12CCN(CC3CCC3)C(Cc3ccc(O)cc31)C2(C)C,198576.0,,BBB+,"InChI=1S/C21H31NO/c1-4-21-10-11-22(14-15-6-5-7-15)19(20(21,2)3)12-16-8-9-17(23)13-18(16)21/h8-9,13,15,19,23H,4-7,10-12,14H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,5,328
+B3DB_classification_1498,etorphine,"19-(2-hydroxypentan-2-yl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol",CCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c(O)ccc5c4C12CCN(C)C3C5,518962.0,,BBB+,"InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3",-1.0,R1|R19|R27|R27|R30|,training,,5,328
+B3DB_classification_1516,tonazocine,"1-[(1r,9s,13s)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]octan-3-one",CCCCCC(=O)CC[C@]1(C)[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C,72177.0,,BBB+,"InChI=1S/C23H35NO2/c1-5-6-7-8-18(25)11-12-23(3)21-15-17-9-10-19(26)16-20(17)22(23,2)13-14-24(21)4/h9-10,16,21,26H,5-8,11-15H2,1-4H3/t21-,22+,23+/m0/s1",-1.0,R1|R27|R30|,training,,5,328
+B3DB_classification_1528,myrophine,"[(4r,4ar,7s,7ar,12bs)-3-methyl-9-phenylmethoxy-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] tetradecanoate",CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OCc5ccccc5)c5c4[C@@]2(CCN3C)[C@H]1O5,5362457.0,,BBB+,"InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33-,37-,38-/m0/s1",-1.0,R1|R27|R30|,training,,5,328
+B3DB_classification_1538,pentamorphone,"(4r,4as,7ar,12br)-9-hydroxy-3-methyl-4a-(pentylamino)-2,4,7a,13-tetrahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",CCCCCN[C@@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5,5464186.0,,BBB+,"InChI=1S/C22H28N2O3/c1-3-4-5-11-23-22-9-8-16(26)20-21(22)10-12-24(2)17(22)13-14-6-7-15(25)19(27-20)18(14)21/h6-9,17,20,23,25H,3-5,10-13H2,1-2H3/t17-,20+,21+,22-/m1/s1",-1.0,R1|R27|R30|,training,,5,328
+B3DB_classification_1575,acetorphine,"[(14s,19r)-19-[(2r)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] acetate",CCC[C@@](C)(O)[C@H]1CC23C=CC1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4C12CCN(C)C3C5,62795.0,,BBB+,"InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20?,23+,24-,25?,26?,27?/m1/s1",-1.0,R1|R6|R27|R30|,training,,5,328
+B3DB_classification_1678,conorphone(conorfone),"(4ar,5s,7ar,12bs)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",CC[C@H]1CC(=O)[C@@H]2Oc3c(OC)ccc4c3[C@@]23CCN(CC2CC2)C(C4)[C@H]13,172964.0,,BBB+,"InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16?,19-,22-,23-/m0/s1",-1.0,R1|R27|R30|,training,,5,328
+B3DB_classification_1689,bremazocine,"(1s,9r)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",CC[C@]12CCN(CC3(O)CC3)[C@H](Cc3ccc(O)cc31)C2(C)C,443406.0,,BBB+,"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/t17-,20+/m1/s1",-1.0,R1|R24|R27|R30|,training,,5,328
+B3DB_classification_1831,eptazocine,"1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol",CN1CCC2(C)CC(Cc3ccc(O)cc32)C1,3246.0,,BBB+,"InChI=1S/C15H21NO/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15/h3-4,8,11,17H,5-7,9-10H2,1-2H3",-1.0,R1|R19|R27|R27|R30|,training,,5,328
+B3DB_classification_1832,paramorfan,"3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol",CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5,273032.0,,BBB+,"InChI=1S/C17H21NO3/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/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3",-1.0,R1|R27|R30|,training,,5,328
+B3DB_classification_1833,desomorphine,"3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol",CN1CCC23c4c5ccc(O)c4OC2CCCC3C1C5,521115.0,,BBB+,"InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3",-1.0,R1|R19|R27|R27|R30|,training,,5,328
+B3DB_classification_1870,dextrorphan,"(1s,9s,10s)-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)cc13,5360697.0,,BBB+,"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+/m1/s1",-1.0,R1|R6|R27|R30|,training,,5,328
+B3DB_classification_1872,metopon,"(4r,4ar,7ar,12bs)-9-hydroxy-3,7a-dimethyl-2,4,4a,5,6,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5,5359353.0,,BBB+,"InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3/t11-,12+,17-,18-/m0/s1",-1.0,R1|R6|R27|R30|,training,,5,328
+B3DB_classification_1873,hydromorphone,"(4r,4ar,7ar,12bs)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5,5284570.0,,BBB+,"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/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1",-1.0,R1|R6|R15|R27|R30|,training,,5,328
+B3DB_classification_1874,morphine,"(4r,4ar,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]2C(O)C=C[C@H]3[C@H]1C5,5462237.0,,BBB+,"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",-1.0,R1|R27|R30|,training,,5,328
+B3DB_classification_1875,hydromorphinol,"(4r,4as,7s,7ar,12bs)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol",CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@@]3(O)[C@H]1C5,5463858.0,,BBB+,"InChI=1S/C17H21NO4/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/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1",-1.0,R1|R6|R27|R30|,training,,5,328
+B3DB_classification_1876,nicomorphine,"[(4r,4ar,7s,7ar,12bs)-3-methyl-9-(pyridine-3-carbonyloxy)-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate",CN1CC[C@]23c4c5ccc(OC(=O)c6cccnc6)c4O[C@H]2[C@@H](OC(=O)c2cccnc2)C=C[C@H]3[C@H]1C5,5362460.0,,BBB+,"InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1",-1.0,R1|R6|R27|R30|,training,,5,328
+B3DB_classification_1976,cyprenorphine,"(2r,6s,14s)-5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol",COC12C=CC3(CC1C(C)(C)O)[C@@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5,20435.0,,BBB+,"InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3/t18?,19-,22-,24?,25+,26?/m0/s1",-1.0,R1|R27|R30|,training,,5,328
+B3DB_classification_1979,thebaine,"(4r,7ar,12bs)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline",COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,5324289.0,,BBB+,"InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1",-1.0,R1|R27|R30|,training,,5,328
+B3DB_classification_1992,semorphone,"(4r,4as,7ar,12bs)-4a,9-dihydroxy-3-(2-methoxyethyl)-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",COCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,5491906.0,,BBB+,"InChI=1S/C19H23NO5/c1-24-9-8-20-7-6-18-15-11-2-3-12(21)16(15)25-17(18)13(22)4-5-19(18,23)14(20)10-11/h2-3,14,17,21,23H,4-10H2,1H3/t14-,17+,18+,19-/m1/s1",-1.0,R1|R6|R27|R30|,training,,5,328
+B3DB_classification_2014,dihydroheterocodeine,"(4r,4ar,7s,7ar,12bs)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol",CO[C@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5,5463907.0,,BBB+,"InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3,5,11-12,14,17,20H,4,6-9H2,1-2H3/t11-,12+,14-,17-,18-/m0/s1",-1.0,R1|R27|R30|,training,,5,328
+B3DB_classification_2017,diprenorphine,"(1s,2s,6r,14r,15r,16r)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol",CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,443408.0,,BBB+,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1",-1.0,R1|R27|R30|,training,,5,328
+B3DB_classification_2018,buprenorphine,"(1s,2s,6r,14r,15r,16r)-5-(cyclopropylmethyl)-16-[(2s)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol",CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,644073.0,,BBB+,"InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1",-1.0,R1|R6|R9|R27|R30|,training,,5,328
+B3DB_classification_2066,drotebanol,"(1r,9r,10s,13r)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol",COc1ccc2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@]1(O)CC[C@@H](O)C3,5463863.0,,BBB+,"InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15-,18-,19-/m1/s1",-1.0,R1|R27|R27|R30|R30|,training,,5,328
+B3DB_classification_2067,n-norcodeine,"9-methoxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol",COc1ccc2c3c1OC1C(O)C=CC4C(C2)NCCC341,1255.0,,BBB+,"InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3",-1.0,R1|R19|R27|R27|R30|,training,,5,328
+B3DB_classification_2068,"morphinan-6-ol, 4,5-epoxy-3-methoxy-17-methyl-, 3-pyridinecarboxylate (ester), (5.alpha.,6.alpha.)-","(9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate",COc1ccc2c3c1OC1C(OC(=O)c4cccnc4)CCC4C(C2)N(C)CCC341,522741.0,,BBB+,"InChI=1S/C24H26N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-5,7,10,13,16-17,19,22H,6,8-9,11-12H2,1-2H3",-1.0,R1|R19|R27|R27|R30|,training,,5,328
+B3DB_classification_2069,thebacon,"(9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate",COc1ccc2c3c1OC1C(OC(C)=O)=CCC4C(C2)N(C)CCC314,10075.0,,BBB+,"InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3",-1.0,R1|R19|R27|R27|R30|,training,,5,328
+B3DB_classification_2191,dimemorfan,"(1s,9s,10s)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene",Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,3037918.0,,BBB+,"InChI=1S/C18H25N/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3/t15-,17+,18+/m1/s1",-1.0,R1|R6|R27|R30|,training,,5,328
+B3DB_classification_2380,"morphinan-3-ol, 17-(2-oxo-2-phenylethyl)-","2-(4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl)-1-phenylethanone",O=C(CN1CCC23CCCCC2C1Cc1ccc(O)cc13)c1ccccc1,517743.0,,BBB+,"InChI=1S/C24H27NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-5,8,11-14,16H2",-1.0,R1|R19|R27|R27|R30|,training,,5,328
+B3DB_classification_2445,naltrexone,"(4r,4as,7ar,12bs)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,5360515.0,,BBB+,"InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1",-1.0,R1|R7|R6|R27|R29|R30|R34|R37|,training,,5,328
+B3DB_classification_2447,ketorfanol,"(1s,9r,10r)-17-(cyclopropylmethyl)-3-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one",O=C1CC[C@H]2[C@H]3Cc4cccc(O)c4[C@@]2(CCN3CC2CC2)C1,5490677.0,,BBB+,"InChI=1S/C20H25NO2/c22-15-6-7-16-17-10-14-2-1-3-18(23)19(14)20(16,11-15)8-9-21(17)12-13-4-5-13/h1-3,13,16-17,23H,4-12H2/t16-,17+,20-/m0/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,5,328
+B3DB_classification_2553,"morphinan-3-ol, 17-(2-phenylethyl)-","17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol",Oc1ccc2c(c1)C13CCCCC1C(C2)N(CCc1ccccc1)CC3,521204.0,,BBB+,"InChI=1S/C24H29NO/c26-20-10-9-19-16-23-21-8-4-5-12-24(21,22(19)17-20)13-15-25(23)14-11-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,21,23,26H,4-5,8,11-16H2",-1.0,R1|R19|R27|R27|R30|,training,,5,328
+B3DB_classification_2554,norlevorphanol,"17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol",Oc1ccc2c(c1)C13CCCCC1C(C2)NCC3,519103.0,,BBB+,"InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2",-1.0,R1|R19|R27|R27|R30|,training,,5,328
+B3DB_classification_2555,proxorphan,"17-(cyclopropylmethyl)-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol",Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1CCOC3,13559474.0,,BBB+,"InChI=1S/C19H25NO2/c21-15-4-3-14-9-18-16-5-8-22-12-19(16,17(14)10-15)6-7-20(18)11-13-1-2-13/h3-4,10,13,16,18,21H,1-2,5-9,11-12H2",-1.0,R1|R19|R27|R27|R30|,training,,5,328
+B3DB_classification_2556,oxilorphan,"(1s,9r,10s)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol",Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CC1)CC3,5361090.0,,BBB+,"InChI=1S/C20H27NO2/c22-16-6-5-15-11-18-20(23)8-2-1-7-19(20,17(15)12-16)9-10-21(18)13-14-3-4-14/h5-6,12,14,18,22-23H,1-4,7-11,13H2/t18-,19+,20-/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,training,,5,328
+B3DB_classification_2557,butorphanol,"(1s,9r,10s)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol",Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3,5361092.0,,BBB+,"InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1",-1.0,R1|R6|R15|R27|R27|R30|R30|,training,,5,328
+B3DB_classification_2558,normorphine,"1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol",Oc1ccc2c3c1OC1C(O)C=CC4C(C2)NCCC341,430245.0,,BBB+,"InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2",-1.0,R1|R19|R27|R27|R30|,training,,5,328
+B3DB_classification_2559,nalbuphine,"3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol",Oc1ccc2c3c1OC1C(O)CCC4(O)C(C2)N(CC2CCC2)CCC314,4419.0,,BBB+,"InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2",-1.0,R1|R19|R14|R23|R27|R30|,training,,5,328
+B3DB_classification_2646,nalmefene,"3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol",C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,4422.0,,BBB+,"InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2",-1.0,R13|R19|R14|R23|R27|R37|,training,,5,328
+B3DB_classification_2647,,,C=C1C[C@H](C)[C@@H]2C3Cc4ccc(O)cc4C2(CCN3CC2CCC2)C1,,,BBB+,"InChI=1S/C23H31NO/c1-15-10-16(2)22-21-11-18-6-7-19(25)12-20(18)23(22,13-15)8-9-24(21)14-17-4-3-5-17/h6-7,12,16-17,21-22,25H,1,3-5,8-11,13-14H2,2H3/t16-,21?,22+,23?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_2668,,,C=CCN1CCC23CCCC[C@@H]2C1Cc1ccc(O)cc13,,,BBB+,"InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18?,19?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_2669,"(7as)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one","(7as)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",C=CCN1CCC23c4c5ccc(O)c4O[C@@H]2C(=O)CCC3(O)C1C5,13303885.0,,BBB+,"InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14?,17-,18?,19?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_2670,,,C=CCN1CCC23c4c5ccc(O)c4O[C@@H]2C2(OC)C=CC3(CC2C(C)(O)CCC)C1C5,,,BBB+,"InChI=1S/C27H35NO4/c1-5-9-24(3,30)19-16-25-10-11-27(19,31-4)23-26(25)12-14-28(13-6-2)20(25)15-17-7-8-18(29)22(32-23)21(17)26/h6-8,10-11,19-20,23,29-30H,2,5,9,12-16H2,1,3-4H3/t19?,20?,23-,24?,25?,26?,27?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_2671,,,C=CCN1CCC23c4c5ccc(O)c4O[C@@H]2C2(OC)C=CC3(C[C@H]2C(C)(O)CCC)C1C5,,,BBB+,"InChI=1S/C27H35NO4/c1-5-9-24(3,30)19-16-25-10-11-27(19,31-4)23-26(25)12-14-28(13-6-2)20(25)15-17-7-8-18(29)22(32-23)21(17)26/h6-8,10-11,19-20,23,29-30H,2,5,9,12-16H2,1,3-4H3/t19-,20?,23-,24?,25?,26?,27?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_2672,,,C=CCN1CCC23c4c5ccc(O)c4O[C@@H]2[C@@H](O)C=C[C@@H]3C1C5,,,BBB+,"InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13?,15+,18-,19?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_2673,,,C=CCN1CCC23c4c5ccc(OC(C)=O)c4O[C@@H]2C(OC(C)=O)C=C[C@@H]3C1C5,,,BBB+,"InChI=1S/C23H25NO5/c1-4-10-24-11-9-23-16-6-8-19(28-14(3)26)22(23)29-21-18(27-13(2)25)7-5-15(20(21)23)12-17(16)24/h4-8,16-17,19,22H,1,9-12H2,2-3H3/t16-,17?,19?,22-,23?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_2758,,,CC(=O)Oc1ccc2c3c1O[C@@H]1C(OC(C)=O)C=C[C@@H]4C(C2)N(C)CCC341,,,BBB+,"InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15?,17?,20-,21?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_2797,,,CC(C)=CCN1CCC2(C)c3cc(O)ccc3C[C@H]1[C@H]2C,,,BBB+,"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",-1.0,R13|,training,,5,328
+B3DB_classification_2798,nalmexone,"4a,9-dihydroxy-3-(3-methylbut-2-enyl)-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",CC(C)=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5,73746528.0,,BBB+,"InChI=1S/C21H25NO4/c1-12(2)6-9-22-10-8-20-17-13-3-4-14(23)18(17)26-19(20)15(24)5-7-21(20,25)16(22)11-13/h3-4,6,16,19,23,25H,5,7-11H2,1-2H3",-1.0,R13|R19|R27|,training,,5,328
+B3DB_classification_2799,,,CC(C)=CCN1CCC23c4c5ccc(O)c4O[C@@H]2C(=O)CCC3(O)C1C5,,,BBB+,"InChI=1S/C21H25NO4/c1-12(2)6-9-22-10-8-20-17-13-3-4-14(23)18(17)26-19(20)15(24)5-7-21(20,25)16(22)11-13/h3-4,6,16,19,23,25H,5,7-11H2,1-2H3/t16?,19-,20?,21?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_2921,"(9s,15s)-15-amino-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-4-ol","(9s,15s)-15-amino-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-4-ol",CC12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N,141677742.0,,BBB+,"InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_2938,,,CC1=CC[C@@H]2C3Cc4ccc(O)c5c4C2(CCN3C)[C@H]1O5,,,BBB+,"InChI=1S/C18H21NO2/c1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13?,17+,18?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_2939,,,CC1=CC[C@@H]2C3Cc4ccc(O)c5c4C2(CN3C)[C@H]1O5,,,BBB+,"InChI=1S/C17H19NO2/c1-9-3-5-11-12-7-10-4-6-13(19)15-14(10)17(11,8-18(12)2)16(9)20-15/h3-4,6,11-12,16,19H,5,7-8H2,1-2H3/t11-,12?,16+,17?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_2975,,,CCC(C)(O)C1CC23C=CC1(OC)[C@H]1Oc4c(OC)ccc5c4C12CCN(CC1CC1)C3C5,,,BBB+,"InChI=1S/C28H37NO4/c1-5-25(2,30)20-15-26-10-11-28(20,32-4)24-27(26)12-13-29(16-17-6-7-17)21(26)14-18-8-9-19(31-3)23(33-24)22(18)27/h8-11,17,20-21,24,30H,5-7,12-16H2,1-4H3/t20?,21?,24-,25?,26?,27?,28?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_2987,(+)-bremazocine,"(9s)-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@@H](Cc3ccc(O)cc31)C2(C)C,101592851.0,,BBB+,"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/t17-,20?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_2988,,,CCC12CCN(CC3CC3)[C@@H](Cc3ccc(O)cc31)C2(C)C,,,BBB+,"InChI=1S/C20H29NO/c1-4-20-9-10-21(13-14-5-6-14)18(19(20,2)3)11-15-7-8-16(22)12-17(15)20/h7-8,12,14,18,22H,4-6,9-11,13H2,1-3H3/t18-,20?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_2989,,,CCC12CCN(CC3CCC3)[C@@H](Cc3ccc(O)cc31)C2(C)C,,,BBB+,"InChI=1S/C21H31NO/c1-4-21-10-11-22(14-15-6-5-7-15)19(20(21,2)3)12-16-8-9-17(23)13-18(16)21/h8-9,13,15,19,23H,4-7,10-12,14H2,1-3H3/t19-,21?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_2990,,,CCC1CC(=O)C2Oc3c(OC)ccc4c3C23CCN(CC2CC2)C(C4)[C@@H]13,,,BBB+,"InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14?,16?,19-,22?,23?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3000,,,CCCC(C)(O)C1CC23C=CC1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4C12CCN(C)C3C5,,,BBB+,"InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19?,20?,23-,24?,25?,26?,27?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3001,,,CCCC(C)(O)[C@@H]1CC23C=CC1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5,,,BBB+,"InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18?,21-,22?,23?,24?,25?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3002,,,CCCC(C)(O)[C@@H]1CC23C=CC1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4C12CCN(C)C3C5,,,BBB+,"InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20?,23-,24?,25?,26?,27?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3008,,,CCCCCC(=O)CCC1(C)[C@@H]2Cc3ccc(O)cc3C1(C)CCN2C,,,BBB+,"InChI=1S/C23H35NO2/c1-5-6-7-8-18(25)11-12-23(3)21-15-17-9-10-19(26)16-20(17)22(23,2)13-14-24(21)4/h9-10,16,21,26H,5-8,11-15H2,1-4H3/t21-,22?,23?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3012,,,CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@@H]2C3Cc4ccc(OCc5ccccc5)c5c4C2(CCN3C)[C@@H]1O5,,,BBB+,"InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31?,33+,37-,38?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3017,pentamorphone,"9-hydroxy-3-methyl-4a-(pentylamino)-2,4,7a,13-tetrahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",CCCCCNC12C=CC(=O)C3Oc4c(O)ccc5c4C31CCN(C)C2C5,22027002.0,,BBB+,"InChI=1S/C22H28N2O3/c1-3-4-5-11-23-22-9-8-16(26)20-21(22)10-12-24(2)17(22)13-14-6-7-15(25)19(27-20)18(14)21/h6-9,17,20,23,25H,3-5,10-13H2,1-2H3",-1.0,R13|R19|R27|,training,,5,328
+B3DB_classification_3143,,,CC[C@H]1CC(=O)C2Oc3c(OC)ccc4c3C23CCN(CC2CC2)C(C4)[C@@H]13,,,BBB+,"InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16?,19+,22?,23?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3211,,,CN1CCC2(C)C[C@@H](Cc3ccc(O)cc32)C1,,,BBB+,"InChI=1S/C15H21NO/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15/h3-4,8,11,17H,5-7,9-10H2,1-2H3/t11-,15?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3214,,,CN1CCC23CCCC[C@@H]2C1Cc1ccc(O)cc13,,,BBB+,"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?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3216,,,CN1CCC23c4c5ccc(O)c4OC2(C)C(=O)CC[C@@H]3C1C5,,,BBB+,"InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3/t11-,12?,17?,18?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3217,oxymorphone,"4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5,4639.0,,BBB+,"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",-1.0,R13|R19|R14|R23|R27|,training,,5,328
+B3DB_classification_3218,,,CN1CCC23c4c5ccc(O)c4OC2C(=O)CC[C@@H]3C1C5,,,BBB+,"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/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11?,16?,17?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3219,,,CN1CCC23c4c5ccc(O)c4OC2C(C)(O)CC[C@@H]3C1C5,,,BBB+,"InChI=1S/C18H23NO3/c1-17(21)6-5-11-12-9-10-3-4-13(20)15-14(10)18(11,16(17)22-15)7-8-19(12)2/h3-4,11-12,16,20-21H,5-9H2,1-2H3/t11-,12?,16?,17?,18?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3220,,,CN1CCC23c4c5ccc(O)c4O[C@@H]2[C@@H](O)C=C[C@@H]3C1C5,,,BBB+,"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?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3221,,,CN1CCC23c4c5ccc(O)c4O[C@@H]2[C@@H](O)CCC3(O)C1C5,,,BBB+,"InChI=1S/C17H21NO4/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/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12?,15+,16?,17?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3222,,,CN1CCC23c4c5ccc(O)c4O[C@@H]2[C@@H](O)CC[C@@H]3C1C5,,,BBB+,"InChI=1S/C17H21NO3/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/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11?,13+,16-,17?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3223,,,CN1CCC23c4c5ccc(O)c4O[C@H]2CCC[C@@H]3C1C5,,,BBB+,"InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12?,14+,17?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3224,,,CN1CCC23c4c5ccc(OC(=O)c6cccnc6)c4O[C@@H]2C(OC(=O)c2cccnc2)C=C[C@@H]3C1C5,,,BBB+,"InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21?,23?,26-,29?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3363,,,COC12C=CC3(C[C@H]1C(C)(C)O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@@H]2O5,,,BBB+,"InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3/t18-,19?,22-,24?,25?,26?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3364,,,COC12CCC3(CC1C(C)(C)O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@@H]2O5,,,BBB+,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18?,19?,22-,24?,25?,26?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3365,,,COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@@H]2O5,,,BBB+,"InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20?,21?,24-,26?,27?,28?,29?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3366,,,COC12CCC3(C[C@H]1C(C)(C)O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@@H]2O5,,,BBB+,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19?,22-,24?,25?,26?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3368,,,COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CCN3C)[C@@H]1O5,,,BBB+,"InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13?,18-,19?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3375,l005144,"4a,9-dihydroxy-3-(2-methoxyethyl)-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",COCCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5,13247566.0,,BBB+,"InChI=1S/C19H23NO5/c1-24-9-8-20-7-6-18-15-11-2-3-12(21)16(15)25-17(18)13(22)4-5-19(18,23)14(20)10-11/h2-3,14,17,21,23H,4-10H2,1H3",-1.0,R13|R19|R27|,training,,5,328
+B3DB_classification_3395,,,CO[C@H]1CC[C@@H]2C3Cc4ccc(O)c5c4C2(CCN3C)[C@@H]1O5,,,BBB+,"InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3,5,11-12,14,17,20H,4,6-9H2,1-2H3/t11-,12?,14+,17-,18?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3443,schembl20808854,"(10s)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene",COc1ccc2c(c1)C13CCCC[C@@H]1C(C2)N(C)CC3,138464055.0,,BBB+,"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",-1.0,R13|,training,,5,328
+B3DB_classification_3450,,,COc1ccc2c(c1OC)C13CCN(C)C(C2)C1(O)CC[C@H](O)C3,,,BBB+,"InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15?,18?,19?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3452,oxycodone,"4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(C)CCC314,4635.0,,BBB+,"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",-1.0,R13|R19|R14|R23|R27|,training,,5,328
+B3DB_classification_3453,schembl14685045,"(4as)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",COc1ccc2c3c1OC1C(=O)CC[C@@H]4C(C2)N(C)CCC314,71251219.0,,BBB+,"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?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3454,,,COc1ccc2c3c1O[C@@H]1C(=O)CCC4(O)C(C2)N(C)CCC314,,,BBB+,"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",-1.0,R13|,training,,5,328
+B3DB_classification_3455,,,COc1ccc2c3c1O[C@@H]1C(OC(=O)c4cccnc4)CC[C@@H]4C(C2)N(C)CCC341,,,BBB+,"InChI=1S/C24H26N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-5,7,10,13,16-17,19,22H,6,8-9,11-12H2,1-2H3/t16-,17?,19?,22-,24?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3456,,,COc1ccc2c3c1O[C@@H]1C(OC(C)=O)=CC[C@@H]4C(C2)N(C)CCC314,,,BBB+,"InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3/t13-,14?,19-,20?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3457,,,COc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4C(C2)N(C)CCC341,,,BBB+,"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?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3458,,,COc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4C(C2)NCCC341,,,BBB+,"InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11?,12+,16-,17?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3459,,,COc1ccc2c3c1O[C@@H]1[C@@H](O)CC[C@@H]4C(C2)N(C)CCC341,,,BBB+,"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?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3460,akos015955743,"(12s,14s)-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=CC31CCN(C)C2,16394569.0,,BBB+,"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?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3528,"(9s,13s)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol","(9s,13s)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",C[C@@H]1[C@@H]2Cc3ccc(O)cc3C1(C)CCN2C,44328017.0,,BBB+,"InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/t10-,14+,15?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3529,,,C[C@@H]1[C@@H]2Cc3ccc(O)cc3C1(C)CCN2CC1CC1,,,BBB+,"InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3530,"(9s,13s)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol","(9s,13s)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",C[C@@H]1[C@@H]2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1,44328034.0,,BBB+,"InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3531,,,C[C@@H]1[C@H]2C(=O)c3ccc(O)cc3C1(C)CCN2CC1CC1,,,BBB+,"InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11-,16+,18?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3601,,,Cc1ccc2c(c1)C13CCCC[C@@H]1C(C2)N(C)CC3,,,BBB+,"InChI=1S/C18H25N/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3/t15-,17?,18?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3717,,,O=C(CN1CCC23CCCC[C@@H]2C1Cc1ccc(O)cc13)c1ccccc1,,,BBB+,"InChI=1S/C24H27NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-5,8,11-14,16H2/t20-,22?,24?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3741,naltrexone-hcl,"3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,4428.0,,BBB+,"InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2",-1.0,R13|R19|R19|R28|R14|R23|R27|R36|,training,,5,328
+B3DB_classification_3745,,,O=C1CC[C@@H]2C3Cc4cccc(O)c4C2(CCN3CC2CC2)C1,,,BBB+,"InChI=1S/C20H25NO2/c22-15-6-7-16-17-10-14-2-1-3-18(23)19(14)20(16,11-15)8-9-21(17)12-13-4-5-13/h1-3,13,16-17,23H,4-12H2/t16-,17?,20?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3807,oxilorphan,"17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol",Oc1ccc2c(c1)C13CCCCC1(O)C(C2)N(CC1CC1)CC3,13080266.0,,BBB+,"InChI=1S/C20H27NO2/c22-16-6-5-15-11-18-20(23)8-2-1-7-19(20,17(15)12-16)9-10-21(18)13-14-3-4-14/h5-6,12,14,18,22-23H,1-4,7-11,13H2",-1.0,R13|R19|R27|,training,,5,328
+B3DB_classification_3808,torbugesic,"17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol",Oc1ccc2c(c1)C13CCCCC1(O)C(C2)N(CC1CCC1)CC3,2487.0,,BBB+,"InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2",-1.0,R13|R19|R14|R23|R27|,training,,5,328
+B3DB_classification_3809,,,Oc1ccc2c(c1)C13CCCC[C@@H]1C(C2)N(CCc1ccccc1)CC3,,,BBB+,"InChI=1S/C24H29NO/c26-20-10-9-19-16-23-21-8-4-5-12-24(21,22(19)17-20)13-15-25(23)14-11-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,21,23,26H,4-5,8,11-16H2/t21-,23?,24?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3810,,,Oc1ccc2c(c1)C13CCCC[C@@H]1C(C2)NCC3,,,BBB+,"InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15?,16?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3811,,,Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)[C@H]1CCOC3,,,BBB+,"InChI=1S/C19H25NO2/c21-15-4-3-14-9-18-16-5-8-22-12-19(16,17(14)10-15)6-7-20(18)11-13-1-2-13/h3-4,10,13,16,18,21H,1-2,5-9,11-12H2/t16-,18?,19?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3812,,,Oc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4C(C2)NCCC341,,,BBB+,"InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10?,12+,15-,16?/m1/s1",-1.0,R13|,training,,5,328
+B3DB_classification_3813,,,Oc1ccc2c3c1O[C@@H]1[C@@H](O)CCC4(O)C(C2)N(CC2CCC2)CCC314,,,BBB+,"InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16?,19+,20?,21?/m0/s1",-1.0,R13|,training,,5,328
+B3DB_classification_4111,xorphanol,"17-(cyclobutylmethyl)-11-methyl-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol",C=C1CC(C)C2C3Cc4ccc(O)cc4C2(CCN3CC2CCC2)C1,15573150.0,,BBB+,"InChI=1S/C23H31NO/c1-15-10-16(2)22-21-11-18-6-7-19(25)12-20(18)23(22,13-15)8-9-24(21)14-17-4-3-5-17/h6-7,12,16-17,21-22,25H,1,3-5,8-11,13-14H2,2H3",-1.0,R19|R27|,training,,5,328
+B3DB_classification_4120,brl52656,"17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol",C=CCN1CCC23CCCCC2C1Cc1ccc(O)cc13,3912.0,,BBB+,"InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2",-1.0,R19|R19|R28|R14|R23|R27|R36|,training,,5,328
+B3DB_classification_4121,"(4r,4as,7ar,12bs)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one","4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5,4425.0,,BBB+,"InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2",-1.0,R19|R14|R23|R27|,training,,5,328
+B3DB_classification_4122,nalorphine,"3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol",C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,4423.0,,BBB+,"InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2",-1.0,R19|R28|R27|R36|,training,,5,328
+B3DB_classification_4123,alletorphine,"19-(2-hydroxypentan-2-yl)-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol",C=CCN1CCC23c4c5ccc(O)c4OC2C2(OC)C=CC3(CC2C(C)(O)CCC)C1C5,53461784.0,,BBB+,"InChI=1S/C27H35NO4/c1-5-9-24(3,30)19-16-25-10-11-27(19,31-4)23-26(25)12-14-28(13-6-2)20(25)15-17-7-8-18(29)22(32-23)21(17)26/h6-8,10-11,19-20,23,29-30H,2,5,9,12-16H2,1,3-4H3",-1.0,R19|R27|,training,,5,328
+B3DB_classification_4196,diamorphine,"(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate",CC(=O)Oc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(C)CCC341,3592.0,,BBB+,"InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3",-1.0,R19|R14|R23|R27|,training,,5,328
+B3DB_classification_4291,methyldesorphine,,CC1=CCC2C3Cc4ccc(O)c5c4C2(CN3C)C1O5,,,BBB+,"InChI=1S/C17H19NO2/c1-9-3-5-11-12-7-10-4-6-13(19)15-14(10)17(11,8-18(12)2)16(9)20-15/h3-4,6,11-12,16,19H,5,7-8H2,1-2H3",-1.0,R19|R27|,training,,5,328
+B3DB_classification_4294,ketazocine,"10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one",CC1C2C(=O)c3ccc(O)cc3C1(C)CCN2CC1CC1,12940550.0,,BBB+,"InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3",-1.0,R19|R27|,training,,5,328
+B3DB_classification_4361,conorphone (conorfone),"3-(cyclopropylmethyl)-5-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",CCC1CC(=O)C2Oc3c(OC)ccc4c3C23CCN(CC2CC2)C(C4)C13,14698176.0,,BBB+,"InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3",-1.0,R19|R27|,training,,5,328
+B3DB_classification_4383,acetorphine,"[19-(2-hydroxypentan-2-yl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] acetate",CCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c(OC(C)=O)ccc5c4C12CCN(C)C3C5,53461726.0,,BBB+,"InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3",-1.0,R19|R27|,training,,5,328
+B3DB_classification_4395,tonazocine,"1-(4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)octan-3-one",CCCCCC(=O)CCC1(C)C2Cc3ccc(O)cc3C1(C)CCN2C,52447.0,,BBB+,"InChI=1S/C23H35NO2/c1-5-6-7-8-18(25)11-12-23(3)21-15-17-9-10-19(26)16-20(17)22(23,2)13-14-24(21)4/h9-10,16,21,26H,5-8,11-15H2,1-4H3",-1.0,R19|R27|,training,,5,328
+B3DB_classification_4397,myrophine,"(3-methyl-9-phenylmethoxy-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) tetradecanoate",CCCCCCCCCCCCCC(=O)OC1C=CC2C3Cc4ccc(OCc5ccccc5)c5c4C2(CCN3C)C1O5,635600.0,,BBB+,"InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3",-1.0,R19|R27|,training,,5,328
+B3DB_classification_4466,5-methyldihydromorphinone,"9-hydroxy-3,7a-dimethyl-2,4,4a,5,6,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",CN1CCC23c4c5ccc(O)c4OC2(C)C(=O)CCC3C1C5,518929.0,,BBB+,"InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3",-1.0,R19|R27|,training,,5,328
+B3DB_classification_4467,hydromorphone,"9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5,3648.0,,BBB+,"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/h2,4,10-11,16,19H,3,5-8H2,1H3",-1.0,R19|R14|R23|R27|,training,,5,328
+B3DB_classification_4468,methyldihydromorphine,"3,7-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol",CN1CCC23c4c5ccc(O)c4OC2C(C)(O)CCC3C1C5,12312819.0,,BBB+,"InChI=1S/C18H23NO3/c1-17(21)6-5-11-12-9-10-3-4-13(20)15-14(10)18(11,16(17)22-15)7-8-19(12)2/h3-4,11-12,16,20-21H,5-9H2,1-2H3",-1.0,R19|R27|,training,,5,328
+B3DB_classification_4469,hydromorphinol,"3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol",CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3(O)C1C5,627484.0,,BBB+,"InChI=1S/C17H21NO4/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/h2-3,11-12,15,19-21H,4-8H2,1H3",-1.0,R19|R27|,training,,5,328
+B3DB_classification_4470,nicomorphine,"[3-methyl-9-(pyridine-3-carbonyloxy)-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate",CN1CCC23c4c5ccc(OC(=O)c6cccnc6)c4OC2C(OC(=O)c2cccnc2)C=CC3C1C5,571623.0,,BBB+,"InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3",-1.0,R19|R27|,training,,5,328
+B3DB_classification_4510,cyprenorphine,"5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol",COC12C=CC3(CC1C(C)(C)O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5,544534.0,,BBB+,"InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3",-1.0,R19|R27|,training,,5,328
+B3DB_classification_4511,diprenorphine,"5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol",COC12CCC3(CC1C(C)(C)O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5,4491165.0,,BBB+,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3",-1.0,R19|R27|,training,,5,328
+B3DB_classification_4512,buprenorphine,"5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol",COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5,2476.0,,BBB+,"InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3",-1.0,R19|R19|R28|R14|R23|R27|R36|,training,,5,328
+B3DB_classification_4563,dextromethorphan,"4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene",COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,3008.0,,BBB+,"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",-1.0,R19|R19|R28|R14|R27|R36|,training,,5,328
+B3DB_classification_4566,drotebanol,"3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol",COc1ccc2c(c1OC)C13CCN(C)C(C2)C1(O)CCC(O)C3,4637.0,,BBB+,"InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3",-1.0,R19|R6|R27|,training,,5,328
+B3DB_classification_4568,hydrocodone,"9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314,411697.0,,BBB+,"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",-1.0,R19|R14|R23|R27|,training,,5,328
+B3DB_classification_4569,"codeine, dihydro-","9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol",COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341,3063.0,,BBB+,"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",-1.0,R19|R14|R23|R27|,training,,5,328
+B3DB_classification_4587,schembl4111708,"4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene",Cc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,3079.0,,BBB+,"InChI=1S/C18H25N/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3",-1.0,R19|R27|,training,,5,328
+B3DB_classification_4653,chembl33216,"17-(cyclopropylmethyl)-3-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one",O=C1CCC2C3Cc4cccc(O)c4C2(CCN3CC2CC2)C1,44281266.0,,BBB+,"InChI=1S/C20H25NO2/c22-15-6-7-16-17-10-14-2-1-3-18(23)19(14)20(16,11-15)8-9-21(17)12-13-4-5-13/h1-3,13,16-17,23H,4-12H2",-1.0,R19|R27|,training,,5,328
+B3DB_classification_4690,alletorphine,"(14r,19r)-19-(2-hydroxypentan-2-yl)-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol",C=CCN1CCC23c4c5ccc(O)c4O[C@H]2C2(OC)C=CC3(C[C@@H]2C(C)(O)CCC)C1C5,10252552.0,,BBB+,"InChI=1S/C27H35NO4/c1-5-9-24(3,30)19-16-25-10-11-27(19,31-4)23-26(25)12-14-28(13-6-2)20(25)15-17-7-8-18(29)22(32-23)21(17)26/h6-8,10-11,19-20,23,29-30H,2,5,9,12-16H2,1,3-4H3/t19-,20?,23-,24?,25?,26?,27?/m1/s1",,R6|,training,,5,328
+B3DB_classification_4740,pentazocine,"(1r,9r,13r)-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)ccc3C[C@@H]1[C@@H]2C,441278.0,,BBB+,"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+/m0/s1",,R6|R9|,training,,5,328
+B3DB_classification_4776,methyldesorphine,"(4r,4ar,7as,12bs)-3,7-dimethyl-2,4,4a,5,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol",CC1=CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5,5362518.0,,BBB+,"InChI=1S/C18H21NO2/c1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17-,18-/m0/s1",,R6|,training,,5,328
+B3DB_classification_4801,71461-18-2,"1-[(1r,9s)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]octan-3-one",CCCCCC(=O)CCC1(C)[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C,70689351.0,,BBB+,"InChI=1S/C23H35NO2/c1-5-6-7-8-18(25)11-12-23(3)21-15-17-9-10-19(26)16-20(17)22(23,2)13-14-24(21)4/h9-10,16,21,26H,5-8,11-15H2,1-4H3/t21-,22+,23?/m0/s1",,R6|,training,,5,328
+B3DB_classification_4804,myrophine,"[(4r,4ar,7ar,12bs)-3-methyl-9-phenylmethoxy-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] tetradecanoate",CCCCCCCCCCCCCC(=O)OC1C=C[C@H]2[C@H]3Cc4ccc(OCc5ccccc5)c5c4[C@@]2(CCN3C)[C@H]1O5,9808499.0,,BBB+,"InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33?,37-,38-/m0/s1",,R6|,training,,5,328
+B3DB_classification_4810,etorphine,"(1r,2s,6r,14r,15r)-19-[(2s)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol",CCC[C@](C)(O)C1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5,10070219.0,,BBB+,"InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17?,18-,21-,22+,23-,24+,25-/m1/s1",,R6|,training,,5,328
+B3DB_classification_4830,conorfone,"(4r,4ar,5s,7ar,12bs)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",CC[C@H]1CC(=O)[C@@H]2Oc3c(OC)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@H]13,5361887.0,,BBB+,"InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16+,19-,22-,23-/m0/s1",,R6|,training,,5,328
+B3DB_classification_4847,eptazocine,"(1s,9s)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol",CN1CC[C@]2(C)C[C@@H](Cc3ccc(O)cc32)C1,3042090.0,,BBB+,"InChI=1S/C15H21NO/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15/h3-4,8,11,17H,5-7,9-10H2,1-2H3/t11-,15-/m1/s1",,R6|,training,,5,328
+B3DB_classification_4848,pentamorphone,"(4r,4ar,7ar,12bs)-4a-(5-aminopentyl)-9-hydroxy-3-methyl-2,4,7a,13-tetrahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@]3(CCCCCN)[C@H]1C5,10316960.0,,BBB+,"InChI=1S/C22H28N2O3/c1-24-12-10-22-18-14-5-6-15(25)19(18)27-20(22)16(26)7-9-21(22,17(24)13-14)8-3-2-4-11-23/h5-7,9,17,20,25H,2-4,8,10-13,23H2,1H3/t17-,20+,21+,22+/m1/s1",,R6|,training,,5,328
+B3DB_classification_4849,desomorphine,"(4r,4ar,7as,12bs)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol",CN1CC[C@]23c4c5ccc(O)c4O[C@H]2CCC[C@H]3[C@H]1C5,5362456.0,,BBB+,"InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17+/m0/s1",,R6|,training,,5,328
+B3DB_classification_4850,methyldihydromorphine,"(4r,4ar,7s,7ar,12bs)-3,7-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol",CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@](C)(O)CC[C@H]3[C@H]1C5,5464303.0,,BBB+,"InChI=1S/C18H23NO3/c1-17(21)6-5-11-12-9-10-3-4-13(20)15-14(10)18(11,16(17)22-15)7-8-19(12)2/h3-4,11-12,16,20-21H,5-9H2,1-2H3/t11-,12+,16-,17-,18-/m0/s1",,R6|,training,,5,328
+B3DB_classification_4894,cyprenorphine,"(1r,2s,6r,14r,15s)-5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol",CO[C@@]12C=C[C@@]3(CC1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,3084252.0,,BBB+,"InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3/t18?,19-,22-,24-,25+,26+/m1/s1",,R6|,training,,5,328
+B3DB_classification_4895,diprenorphine,"(1s,2s,6r,14r,15s,16r)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol",CO[C@@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,10093930.0,,BBB+,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26+/m1/s1",,R6|,training,,5,328
+B3DB_classification_4909,racemethorphan,"(1r,9r,10r)-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)CC3,5362449.0,,BBB+,"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+/m0/s1",,R6|R6|R27|R30|,training,,5,328
+B3DB_classification_4910,dihydrocodeine,"(7s,12bs)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol",COc1ccc2c3c1OC1[C@@H](O)CCC4C(C2)N(C)CC[C@@]341,10335028.0,,BBB+,"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",,R6|,training,,5,328
+B3DB_classification_4911,thebacon,"[(4r,4ar,7ar)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate",COc1ccc2c3c1O[C@H]1C(OC(C)=O)=CC[C@H]4[C@@H](C2)N(C)CCC314,10088696.0,,BBB+,"InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3/t13-,14+,19-,20?/m0/s1",,R6|,training,,5,328
+B3DB_classification_4912,norcodeine,"(4r,4ar,7s,7ar,12bs)-9-methoxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol",COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341,9925873.0,,BBB+,"InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11+,12-,16-,17-/m0/s1",,R6|,training,,5,328
+B3DB_classification_4913,nicodicodine,"[(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-yl] pyridine-3-carboxylate",COc1ccc2c3c1O[C@H]1[C@@H](OC(=O)c4cccnc4)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341,5464304.0,,BBB+,"InChI=1S/C24H26N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-5,7,10,13,16-17,19,22H,6,8-9,11-12H2,1-2H3/t16-,17+,19-,22-,24-/m0/s1",,R6|,training,,5,328
+B3DB_classification_4944,dezocine,"(1r,15s)-15-amino-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-4-ol",C[C@@]12CCCCCC(Cc3ccc(O)cc31)[C@@H]2N,12293904.0,,BBB+,"InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12?,15-,16+/m0/s1",,R6|,training,,5,328
+B3DB_classification_4954,ketazocine,"(1r,9s,13r)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one",C[C@H]1[C@H]2C(=O)c3ccc(O)cc3[C@]1(C)CCN2CC1CC1,3054741.0,,BBB+,"InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11-,16-,18+/m0/s1",,R6|,training,,5,328
+B3DB_classification_4993,levophenacylmorphan,"2-[(1r,9r,10r)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-phenylethanone",O=C(CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13)c1ccccc1,5362482.0,,BBB+,"InChI=1S/C24H27NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-5,8,11-14,16H2/t20-,22+,24+/m0/s1",,R6|R27|R30|,training,,5,328
+B3DB_classification_5006,phenomorphan,"(1r,9r,10r)-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol",Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCc1ccccc1)CC3,5362458.0,,BBB+,"InChI=1S/C24H29NO/c26-20-10-9-19-16-23-21-8-4-5-12-24(21,22(19)17-20)13-15-25(23)14-11-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,21,23,26H,4-5,8,11-16H2/t21-,23+,24+/m0/s1",,R6|R24|R27|R30|,training,,5,328
+B3DB_classification_5007,norlevorphanol,"(1r,9r,10r)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol",Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3,5463854.0,,BBB+,"InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/m0/s1",,R6|R24|R27|R30|,training,,5,328
+B3DB_classification_5008,proxorphan,"(1s,9r,10r)-17-(cyclopropylmethyl)-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol",Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1CCOC3,5361874.0,,BBB+,"InChI=1S/C19H25NO2/c21-15-4-3-14-9-18-16-5-8-22-12-19(16,17(14)10-15)6-7-20(18)11-13-1-2-13/h3-4,10,13,16,18,21H,1-2,5-9,11-12H2/t16-,18+,19-/m0/s1",,R6|R24|R27|R30|,training,,5,328
+B3DB_classification_5009,normorphine,"(4r,4ar,7s,7ar,12bs)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol",Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341,5462508.0,,BBB+,"InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1",,R6|,training,,5,328
+B3DB_classification_5010,nalbuphine,"(4r,4as,7s,7ar,12bs)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol",Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314,5311304.0,,BBB+,"InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1",,R6|R15|,training,,5,328
+B3DB_classification_5012,nalorphine,,C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@@H](O)C=C[C@@H]3[C@@H]1C5,,,BBB+,"InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15+,18-,19-/m1/s1",,R9|R24|,training,,5,328
+B3DB_classification_5013,levallorphan,"(1r,9r,10s)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol",C=CCN1CC[C@]23CCCC[C@@H]2[C@H]1Cc1ccc(O)cc13,20834239.0,,BBB+,"InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18-,19-/m1/s1",,R9|,training,,5,328
+B3DB_classification_5043,(-)-beta-cyclazocine,"(1r,9r,13s)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1,46877867.0,,BBB+,"InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17-,18-/m1/s1",,R9|,training,,5,328
+B3DB_classification_5057,naltrexone,"(4s,4ar,7as,12br)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",O=C1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5,13307253.0,,BBB+,"InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m0/s1",,R9|,training,,5,328
+B3DB_classification_5521,dezocine,"(1r,9s,15s)-15-amino-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-4-ol",C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N,3033053.0,,BBB+,"InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1",,R15|R27|R30|,training,,5,328
+B3DB_classification_5983,zinc3831179,"(4s,4as,7ar,12br)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol",C=C1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5,92209304.0,,BBB+,"InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21+/m0/s1",,R24|,training,,5,328
+B3DB_classification_5984,,,C=C1C[C@@H](C)[C@@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CCC2)C1,,,BBB+,"InChI=1S/C23H31NO/c1-15-10-16(2)22-21-11-18-6-7-19(25)12-20(18)23(22,13-15)8-9-24(21)14-17-4-3-5-17/h6-7,12,16-17,21-22,25H,1,3-5,8-11,13-14H2,2H3/t16-,21-,22-,23-/m1/s1",,R24|,training,,5,328
+B3DB_classification_5998,"(1s,9s,10r)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol","(1s,9s,10r)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol",C=CCN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13,6916182.0,,BBB+,"InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18-,19-/m0/s1",,R24|,training,,5,328
+B3DB_classification_5999,,,C=CCN1CC[C@@]23c4c5ccc(O)c4[C@](O)(CCC)[C@H]4C[C@@]2(C=C[C@@]4(OC)[C@@H]3OC)[C@H]1C5,,,BBB+,"InChI=1S/C27H35NO4/c1-5-9-26(30)19-16-24-10-11-27(19,32-4)23(31-3)25(24)12-14-28(13-6-2)20(24)15-17-7-8-18(29)22(26)21(17)25/h6-8,10-11,19-20,23,29-30H,2,5,9,12-16H2,1,3-4H3/t19-,20-,23-,24+,25+,26+,27+/m1/s1",,R24|,training,,5,328
+B3DB_classification_6000,,,C=CCN1CC[C@@]23c4c5ccc(OC(C)=O)c4O[C@@H]2[C@@H](OC(C)=O)C=C[C@@H]3[C@@H]1C5,,,BBB+,"InChI=1S/C23H25NO5/c1-4-10-24-11-9-23-16-6-8-19(28-14(3)26)22(23)29-21-18(27-13(2)25)7-5-15(20(21)23)12-17(16)24/h4-8,16-17,19,22H,1,9-12H2,2-3H3/t16-,17+,19+,22-,23-/m1/s1",,R24|,training,,5,328
+B3DB_classification_6001,(+)-naloxone,"(4r,4ar,7ar,12bs)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@]3(O)[C@H]1C5,71774987.0,,BBB+,"InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19+/m1/s1",,R24|,training,,5,328
+B3DB_classification_6009,,,C=C[C@](C)(O)C(C)(C)C.COC12CC3(C1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,,,BBB+,"InChI=1S/C21H25NO3.C8H16O/c1-24-20-10-19(11-20)15-8-13-4-5-14(23)17-16(13)21(19,18(20)25-17)6-7-22(15)9-12-2-3-12;1-6-8(5,9)7(2,3)4/h4-5,12,15,18,23H,2-3,6-11H2,1H3;6,9H,1H2,2-5H3/t15-,18+,19?,20?,21+;8-/m10/s1",,R24|,training,,5,328
+B3DB_classification_6056,"[(4r,4ar,7r,7ar,12bs)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate","[(4r,4ar,7r,7ar,12bs)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate",CC(=O)Oc1ccc2c3c1O[C@H]1[C@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,12877592.0,,BBB+,"InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17+,20-,21-/m0/s1",,R24|,training,,5,328
+B3DB_classification_6090,zinc100125124,"(1r,9s,13s)-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)ccc3C[C@H]1[C@H]2C,25234108.0,,BBB+,"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",,R24|,training,,5,328
+B3DB_classification_6091,,,CC(C)=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@]3(O)[C@H]1C5,,,BBB+,"InChI=1S/C21H25NO4/c1-12(2)6-9-22-10-8-20-17-13-3-4-14(23)18(17)26-19(20)15(24)5-7-21(20,25)16(22)11-13/h3-4,6,16,19,23,25H,5,7-11H2,1-2H3/t16-,19+,20+,21+/m1/s1",,R24|,training,,5,328
+B3DB_classification_6164,,,CC1=CC[C@@H]2N(C)[C@@H]3Cc4ccc(O)c5c4[C@]2(C3)[C@@H]1O5,,,BBB+,"InChI=1S/C17H19NO2/c1-9-3-6-13-17-8-11(18(13)2)7-10-4-5-12(19)15(14(10)17)20-16(9)17/h3-5,11,13,16,19H,6-8H2,1-2H3/t11-,13+,16-,17-/m1/s1",,R24|,training,,5,328
+B3DB_classification_6206,,,CCCCCC(=O)CC[C@]1(C)[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C,,,BBB+,"InChI=1S/C23H35NO2/c1-5-6-7-8-18(25)11-12-23(3)21-15-17-9-10-19(26)16-20(17)22(23,2)13-14-24(21)4/h9-10,16,21,26H,5-8,11-15H2,1-4H3/t21-,22-,23+/m0/s1",,R24|,training,,5,328
+B3DB_classification_6208,,,CCCCCCCCCCCCCC(=O)O[C@@H]1C=C[C@@H]2[C@H]3Cc4ccc(OCc5ccccc5)c5c4[C@@]2(CCN3C)[C@H]1O5,,,BBB+,"InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31-,33-,37+,38+/m1/s1",,R24|,training,,5,328
+B3DB_classification_6213,,,CCCCCN[C@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5,,,BBB+,"InChI=1S/C22H28N2O3/c1-3-4-5-11-23-22-9-8-16(26)20-21(22)10-12-24(2)17(22)13-14-6-7-15(25)19(27-20)18(14)21/h6-9,17,20,23,25H,3-5,10-13H2,1-2H3/t17-,20+,21+,22+/m1/s1",,R24|,training,,5,328
+B3DB_classification_6229,,,CCC[C@@](C)(O)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4[C@]12CCN(C)[C@H]3C5,,,BBB+,"InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21-,22+,23+,24+,25+/m0/s1",,R24|,training,,5,328
+B3DB_classification_6230,,,CCC[C@]1(O)[C@H]2C[C@]34C=C[C@@]2(OC)[C@H]1[C@@]31CCN(C)[C@@H]4Cc2ccc(OC(C)=O)c(OC)c21,,,BBB+,"InChI=1S/C27H35NO5/c1-6-9-26(30)19-15-24-10-11-27(19,32-5)23(26)25(24)12-13-28(3)20(24)14-17-7-8-18(33-16(2)29)22(31-4)21(17)25/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20-,23+,24+,25+,26+,27+/m1/s1",,R24|,training,,5,328
+B3DB_classification_6293,,,CC[C@@H]1CC(=O)[C@H]2Oc3c(OC)ccc4c3[C@]23CCN(CC2CC2)[C@@H](C4)[C@@H]13,,,BBB+,"InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16+,19-,22-,23-/m1/s1",,R24|,training,,5,328
+B3DB_classification_6312,,,CC[C@@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc31)C2(C)C,,,BBB+,"InChI=1S/C20H29NO/c1-4-20-9-10-21(13-14-5-6-14)18(19(20,2)3)11-15-7-8-16(22)12-17(15)20/h7-8,12,14,18,22H,4-6,9-11,13H2,1-3H3/t18-,20-/m1/s1",,R24|,training,,5,328
+B3DB_classification_6313,,,CC[C@@]12CCN(CC3CCC3)[C@H](Cc3ccc(O)cc31)C2(C)C,,,BBB+,"InChI=1S/C21H31NO/c1-4-21-10-11-22(14-15-6-5-7-15)19(20(21,2)3)12-16-8-9-17(23)13-18(16)21/h8-9,13,15,19,23H,4-7,10-12,14H2,1-3H3/t19-,21-/m1/s1",,R24|,training,,5,328
+B3DB_classification_6325,,,CC[C@](C)(O)[C@@H]1[C@H]2[C@@H]3C[C@@]34[C@@H]3Cc5ccc(OC)c6c5[C@@]4(CCN3CC3CC3)[C@@H](O6)[C@]21OC,,,BBB+,"InChI=1S/C28H37NO4/c1-5-25(2,30)23-21-17-13-27(17)19-12-16-8-9-18(31-3)22-20(16)26(27,24(33-22)28(21,23)32-4)10-11-29(19)14-15-6-7-15/h8-9,15,17,19,21,23-24,30H,5-7,10-14H2,1-4H3/t17-,19-,21+,23-,24+,25-,26-,27-,28-/m0/s1",,R24|,training,,5,328
+B3DB_classification_6396,eptazocine,"(1r,9r)-1,11-dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol",CN1CC[C@@]2(C)C[C@H](Cc3ccc(O)cc32)C1,11770309.0,,BBB+,"InChI=1S/C15H21NO/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15/h3-4,8,11,17H,5-7,9-10H2,1-2H3/t11-,15-/m0/s1",,R24|R27|R30|,training,,5,328
+B3DB_classification_6397,,,CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@H]3[C@@H]1C5,,,BBB+,"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/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11-,16+,17+/m0/s1",,R24|,training,,5,328
+B3DB_classification_6398,"(4s,4as,7ar,12br)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol","(4s,4as,7ar,12br)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol",CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2CCC[C@@H]3[C@@H]1C5,51927599.0,,BBB+,"InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17+/m1/s1",,R24|,training,,5,328
+B3DB_classification_6399,,,CN1CC[C@@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@@H]1C5,,,BBB+,"InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3/t11-,12-,17-,18+/m0/s1",,R24|,training,,5,328
+B3DB_classification_6400,,,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@]3(O)[C@H]1C5,,,BBB+,"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",,R24|,training,,5,328
+B3DB_classification_6401,,,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@](C)(O)CC[C@@H]3[C@H]1C5,,,BBB+,"InChI=1S/C18H23NO3/c1-17(21)6-5-11-12-9-10-3-4-13(20)15-14(10)18(11,16(17)22-15)7-8-19(12)2/h3-4,11-12,16,20-21H,5-9H2,1-2H3/t11-,12-,16+,17+,18+/m1/s1",,R24|,training,,5,328
+B3DB_classification_6402,alpha-isomorphine,"(4r,4ar,7r,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]1C5,5324287.0,,BBB+,"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",,R24|,training,,5,328
+B3DB_classification_6403,,,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)CC[C@]3(O)[C@H]1C5,,,BBB+,"InChI=1S/C17H21NO4/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/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12-,15+,16+,17+/m1/s1",,R24|,training,,5,328
+B3DB_classification_6404,,,CN1CC[C@]23c4c5ccc(OC(=O)c6cccnc6)c4O[C@H]2[C@H](OC(=O)c2cccnc2)C=C[C@H]3[C@H]1C5,,,BBB+,"InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23+,26-,29-/m0/s1",,R24|,training,,5,328
+B3DB_classification_6478,,,COCCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5,,,BBB+,"InChI=1S/C19H23NO5/c1-24-9-8-20-7-6-18-15-11-2-3-12(21)16(15)25-17(18)13(22)4-5-19(18,23)14(20)10-11/h2-3,14,17,21,23H,4-10H2,1H3/t14-,17-,18+,19+/m0/s1",,R24|,training,,5,328
+B3DB_classification_6496,4406-22-8,"(1s,2s,6r,14r,15s,19r)-5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol",CO[C@@]12C=C[C@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,101606270.0,,BBB+,"InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3/t18-,19-,22-,24+,25+,26+/m1/s1",,R24|,training,,5,328
+B3DB_classification_6497,,,CO[C@@]12CC[C@]3(C[C@@H]1C(C)(C)O)[C@@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5,,,BBB+,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19+,22-,24+,25-,26+/m1/s1",,R24|,training,,5,328
+B3DB_classification_6528,ram-327,"(1r,9r,10s,13s)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol",COc1ccc2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@]1(O)CC[C@H](O)C3,5492871.0,,BBB+,"InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15+,18+,19+/m0/s1",,R24|,training,,5,328
+B3DB_classification_6530,schembl13091350,"(4s,4as,7as,12br)-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@@]314,5420817.0,,BBB+,"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-/m1/s1",,R24|,training,,5,328
+B3DB_classification_6531,,,COc1ccc2c3c1O[C@@H]1C(OC(C)=O)=CC[C@H]4[C@H](C2)N(C)CC[C@@]314,,,BBB+,"InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3/t13-,14-,19+,20+/m0/s1",,R24|,training,,5,328
+B3DB_classification_6532,"(4s,4as,7s,7as,12br)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol","(4s,4as,7s,7as,12br)-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@]341,51018332.0,,BBB+,"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-/m1/s1",,R24|,training,,5,328
+B3DB_classification_6533,,,COc1ccc2c3c1O[C@@H]1[C@@H](O)CC[C@@H]4[C@H](C2)N(C)CC[C@]341,,,BBB+,"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-/m1/s1",,R24|,training,,5,328
+B3DB_classification_6534,"(4r,4ar,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","(4r,4ar,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@]314,124301666.0,,BBB+,"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",,R24|,training,,5,328
+B3DB_classification_6535,epigalantamine,"(1s,12s,14s)-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)C2,676392.0,,BBB+,"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+/m1/s1",,R24|,training,,5,328
+B3DB_classification_6536,,,COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)NCC[C@@]341,,,BBB+,"InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11-,12-,16+,17+/m1/s1",,R24|,training,,5,328
+B3DB_classification_6537,,,COc1ccc2c3c1O[C@H]1[C@H](OC(=O)c4cccnc4)CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341,,,BBB+,"InChI=1S/C24H26N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-5,7,10,13,16-17,19,22H,6,8-9,11-12H2,1-2H3/t16-,17-,19-,22+,24+/m1/s1",,R24|,training,,5,328
+B3DB_classification_6583,chembl2367803,"(1r,9s,13s)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C,49874210.0,,BBB+,"InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/t10-,14+,15-/m1/s1",,R24|,training,,5,328
+B3DB_classification_6584,zinc100218256,"(1r,9s,13s)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1,50909175.0,,BBB+,"InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18-/m1/s1",,R24|,training,,5,328
+B3DB_classification_6586,"(1r,9r,13s)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol","(1r,9r,13s)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1,86308950.0,,BBB+,"InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21-,22-/m1/s1",,R24|,training,,5,328
+B3DB_classification_6640,ketazocine,"(1s,9s,13r)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one",C[C@H]1[C@H]2C(=O)c3ccc(O)cc3[C@@]1(C)CCN2CC1CC1,23724935.0,,BBB+,"InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11-,16-,18-/m0/s1",,R24|,training,,5,328
+B3DB_classification_6651,,,C[C@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@H]2N,,,BBB+,"InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15+,16-/m0/s1",,R24|,training,,5,328
+B3DB_classification_6663,dimemorfan (inn),"(1r,9r,10s)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene",Cc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3,6602336.0,,BBB+,"InChI=1S/C18H25N/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3/t15-,17-,18-/m1/s1",,R24|,training,,5,328
+B3DB_classification_6730,,,O=C(CN1CC[C@]23CCCC[C@@H]2[C@H]1Cc1ccc(O)cc13)c1ccccc1,,,BBB+,"InChI=1S/C24H27NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-5,8,11-14,16H2/t20-,22-,24-/m1/s1",,R24|,training,,5,328
+B3DB_classification_6746,,,O=C1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5,,,BBB+,"InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20+/m0/s1",,R24|,training,,5,328
+B3DB_classification_6748,"(1r,9s,10r)-17-(cyclopropylmethyl)-3-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one","(1r,9s,10r)-17-(cyclopropylmethyl)-3-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one",O=C1CC[C@H]2[C@@H]3Cc4cccc(O)c4[C@]2(CCN3CC2CC2)C1,6916423.0,,BBB+,"InChI=1S/C20H25NO2/c22-15-6-7-16-17-10-14-2-1-3-18(23)19(14)20(16,11-15)8-9-21(17)12-13-4-5-13/h1-3,13,16-17,23H,4-12H2/t16-,17-,20+/m0/s1",,R24|,training,,5,328
+B3DB_classification_6784,chembl3577583,"(1r,9s,10r)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol",Oc1ccc2c(c1)[C@]13CCCC[C@]1(O)[C@H](C2)N(CC1CC1)CC3,101193266.0,,BBB+,"InChI=1S/C20H27NO2/c22-16-6-5-15-11-18-20(23)8-2-1-7-19(20,17(15)12-16)9-10-21(18)13-14-3-4-14/h5-6,12,14,18,22-23H,1-4,7-11,13H2/t18-,19+,20-/m0/s1",,R24|,training,,5,328
+B3DB_classification_6785,schembl20904174,"(1r,9s,10r)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol",Oc1ccc2c(c1)[C@]13CCCC[C@]1(O)[C@H](C2)N(CC1CCC1)CC3,92029083.0,,BBB+,"InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m0/s1",,R24|,training,,5,328
+B3DB_classification_6786,,,Oc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@H]4[C@H](C2)NCC[C@@]314,,,BBB+,"InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10-,12-,15+,16+/m0/s1",,R24|,training,,5,328
+B3DB_classification_6787,,,Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314,,,BBB+,"InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16-,19+,20+,21+/m1/s1",,R24|,training,,5,328
+B3DB_classification_6807,schembl3121372,"(4r,7as,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)CCC3(O)[C@H]1C5,68519470.0,,BBB+,"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",,R26|,training,,5,328
+B3DB_classification_6808,schembl3118501,"(4r,4ar,7as,12bs)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@H]3[C@H]1C5,68518464.0,,BBB+,"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/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16+,17-/m0/s1",,R26|,training,,5,328
+B3DB_classification_6822,nalbuphine,,Oc1ccc2c3c1O[C@@H]1[C@@H](O)CCC4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314,,,BBB+,"InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19+,20-,21?/m0/s1",,R26|,training,,5,328
+B3DB_classification_6845,nalmefene,"(4r,4as,7as,12br)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol",C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5,13034643.0,,BBB+,"InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20-,21-/m1/s1",,R27|R30|,training,,5,328
+B3DB_classification_6849,xorphanol,"(1s,9s,10s,11s)-17-(cyclobutylmethyl)-11-methyl-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol",C=C1C[C@H](C)[C@@H]2[C@@H]3Cc4ccc(O)cc4[C@]2(CCN3CC2CCC2)C1,25200310.0,,BBB+,"InChI=1S/C23H31NO/c1-15-10-16(2)22-21-11-18-6-7-19(25)12-20(18)23(22,13-15)8-9-24(21)14-17-4-3-5-17/h6-7,12,16-17,21-22,25H,1,3-5,8-11,13-14H2,2H3/t16-,21-,22+,23-/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_6857,zinc4475310,"(4s,4as,7ar,12br)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5,13303869.0,,BBB+,"InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17-,18+,19+/m0/s1",,R27|,training,,5,328
+B3DB_classification_6858,naloxone,"(4r,4as,7ar,12br)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,13303874.0,,BBB+,"InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18-,19-/m1/s1",,R27|R30|,training,,5,328
+B3DB_classification_6859,diacetylnalorphine,,C=CCN1CC[C@@]23c4c5ccc(OC(C)=O)c4O[C@@H]2[C@@H](OC(C)=O)C=C[C@H]3[C@H]1C5,,,BBB+,"InChI=1S/C23H25NO5/c1-4-10-24-11-9-23-16-6-8-19(28-14(3)26)22(23)29-21-18(27-13(2)25)7-5-15(20(21)23)12-17(16)24/h4-8,16-17,19,22H,1,9-12H2,2-3H3/t16-,17+,19-,22+,23+/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_6860,alletorphine,,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@]2(OC)C=C[C@]3(C[C@@H]2[C@](C)(O)CCC)[C@H]1C5,,,BBB+,"InChI=1S/C27H35NO4/c1-5-9-24(3,30)19-16-25-10-11-27(19,31-4)23-26(25)12-14-28(13-6-2)20(25)15-17-7-8-18(29)22(32-23)21(17)26/h6-8,10-11,19-20,23,29-30H,2,5,9,12-16H2,1,3-4H3/t19-,20-,23+,24-,25+,26+,27+/m1/s1",,R27|R30|,training,,5,328
+B3DB_classification_6930,heroin (diacetylmorphine),,CC(=O)Oc1ccc2c3c1O[C@H]1[C@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]341,,,BBB+,"InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17+,20-,21+/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_6931,,,CC(=O)Oc1ccc2c3c1O[C@H]1[C@H](OC(C)=O)C=C[C@H]4[C@H](C2)N(C)CCC[C@@]341,,,BBB+,"InChI=1S/C22H25NO5/c1-12(24)26-17-7-5-14-11-16-15-6-8-18(27-13(2)25)21-22(15,9-4-10-23(16)3)19(14)20(17)28-21/h5-8,15-16,18,21H,4,9-11H2,1-3H3/t15-,16-,18+,21-,22-/m0/s1",,R27|,training,,5,328
+B3DB_classification_6971,nalmexone,"(4r,4as,7ar,12br)-4a,9-dihydroxy-3-(3-methylbut-2-enyl)-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",CC(C)=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,73952031.0,,BBB+,"InChI=1S/C21H25NO4/c1-12(2)6-9-22-10-8-20-17-13-3-4-14(23)18(17)26-19(20)15(24)5-7-21(20,25)16(22)11-13/h3-4,6,16,19,23,25H,5,7-11H2,1-2H3/t16-,19+,20-,21-/m1/s1",,R27|R30|,training,,5,328
+B3DB_classification_6972,(-)-pentazocine,"(1s,9r,13r)-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)ccc3C[C@@H]1[C@@H]2C,12259682.0,,BBB+,"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-/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_6973,pdsp1_001127,"(1s,9r,13s)-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)ccc3C[C@@H]1[C@H]2C,6102288.0,,BBB+,"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",,R27|,training,,5,328
+B3DB_classification_7043,methyldesorphine,,CC1=CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@]2(CN3C)[C@H]1O5,,,BBB+,"InChI=1S/C17H19NO2/c1-9-3-5-11-12-7-10-4-6-13(19)15-14(10)17(11,8-18(12)2)16(9)20-15/h3-4,6,11-12,16,19H,5,7-8H2,1-2H3/t11-,12+,16-,17+/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7089,tonazocine,,CCCCCC(=O)CC[C@@]1(C)[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C,,,BBB+,"InChI=1S/C23H35NO2/c1-5-6-7-8-18(25)11-12-23(3)21-15-17-9-10-19(26)16-20(17)22(23,2)13-14-24(21)4/h9-10,16,21,26H,5-8,11-15H2,1-4H3/t21-,22-,23+/m1/s1",,R27|R30|,training,,5,328
+B3DB_classification_7093,myrophine,,CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OCc5ccccc5)c5c4[C@]2(CCN3C)[C@@H]1O5,,,BBB+,"InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33-,37+,38+/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7097,pentamorphone,,CCCCCN[C@]12C=CC(=O)[C@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5,,,BBB+,"InChI=1S/C22H28N2O3/c1-3-4-5-11-23-22-9-8-16(26)20-21(22)10-12-24(2)17(22)13-14-6-7-15(25)19(27-20)18(14)21/h6-9,17,20,23,25H,3-5,10-13H2,1-2H3/t17-,20-,21+,22+/m1/s1",,R27|R30|,training,,5,328
+B3DB_classification_7121,etorphine,,CCC[C@@](C)(O)[C@H]1C[C@]23C=C[C@@]1(OC)[C@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5,,,BBB+,"InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21+,22-,23+,24+,25+/m1/s1",,R27|R30|,training,,5,328
+B3DB_classification_7122,acetorphine,"[(1s,2s,6r,14s,15s,19r)-19-[(2r)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] acetate",CCC[C@@](C)(O)[C@H]1C[C@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4[C@@]12CCN(C)[C@@H]3C5,51927593.0,,BBB+,"InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20-,23+,24-,25+,26+,27+/m1/s1",,R27|R30|,training,,5,328
+B3DB_classification_7200,homprenorphine,,CC[C@@](C)(O)[C@H]1C[C@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5,,,BBB+,"InChI=1S/C28H37NO4/c1-5-25(2,30)20-15-26-10-11-28(20,32-4)24-27(26)12-13-29(16-17-6-7-17)21(26)14-18-8-9-19(31-3)23(33-24)22(18)27/h8-11,17,20-21,24,30H,5-7,12-16H2,1-4H3/t20-,21-,24+,25-,26+,27+,28+/m1/s1",,R27|R30|,training,,5,328
+B3DB_classification_7210,bremazocine,"(1r,9s)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",CC[C@@]12CCN(CC3(O)CC3)[C@@H](Cc3ccc(O)cc31)C2(C)C,76966302.0,,BBB+,"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/t17-,20+/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7211,gemazocine,"(1r,9s)-10-(cyclopropylmethyl)-1-ethyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",CC[C@@]12CCN(CC3CC3)[C@@H](Cc3ccc(O)cc31)C2(C)C,76969780.0,,BBB+,"InChI=1S/C20H29NO/c1-4-20-9-10-21(13-14-5-6-14)18(19(20,2)3)11-15-7-8-16(22)12-17(15)20/h7-8,12,14,18,22H,4-6,9-11,13H2,1-3H3/t18-,20+/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7212,cogazocine,"(1r,9s)-10-(cyclobutylmethyl)-1-ethyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",CC[C@@]12CCN(CC3CCC3)[C@@H](Cc3ccc(O)cc31)C2(C)C,129359796.0,,BBB+,"InChI=1S/C21H31NO/c1-4-21-10-11-22(14-15-6-5-7-15)19(20(21,2)3)12-16-8-9-17(23)13-18(16)21/h8-9,13,15,19,23H,4-7,10-12,14H2,1-3H3/t19-,21+/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7225,conorphone (conorfone),,CC[C@H]1CC(=O)[C@H]2Oc3c(OC)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@H]13,,,BBB+,"InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16+,19-,22+,23-/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7290,pdsp1_001538,"(1s,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)cc13,667516.0,,BBB+,"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",,R27|,training,,5,328
+B3DB_classification_7291,metopon,,CN1CC[C@@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5,,,BBB+,"InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3/t11-,12+,17-,18+/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7292,oxymorphone,"(4r,4as,7ar,12br)-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]1C5,12313857.0,,BBB+,"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",,R27|R30|,training,,5,328
+B3DB_classification_7293,hydromorphone,"(4r,4ar,7ar,12br)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5,12310646.0,,BBB+,"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/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17+/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7294,"(4s,4as,7s,7ar,12br)-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol","(4s,4as,7s,7ar,12br)-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]1C5,25024027.0,,BBB+,"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-/m1/s1",,R27|,training,,5,328
+B3DB_classification_7295,methyldihydromorphine,,CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@@](C)(O)CC[C@H]3[C@H]1C5,,,BBB+,"InChI=1S/C18H23NO3/c1-17(21)6-5-11-12-9-10-3-4-13(20)15-14(10)18(11,16(17)22-15)7-8-19(12)2/h3-4,11-12,16,20-21H,5-9H2,1-2H3/t11-,12+,16-,17-,18+/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7296,morphine,,CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5,,,BBB+,"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",,R27|R30|,training,,5,328
+B3DB_classification_7297,hydromorphinol,,CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)CC[C@@]3(O)[C@H]1C5,,,BBB+,"InChI=1S/C17H21NO4/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/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12-,15+,16-,17-/m1/s1",,R27|R30|,training,,5,328
+B3DB_classification_7298,nicomorphine,,CN1CC[C@@]23c4c5ccc(OC(=O)c6cccnc6)c4O[C@H]2[C@H](OC(=O)c2cccnc2)C=C[C@H]3[C@H]1C5,,,BBB+,"InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23+,26-,29+/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7300,desomorphine,,CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2CCC[C@@H]3[C@@H]1C5,,,BBB+,"InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17-/m1/s1",,R27|R30|,training,,5,328
+B3DB_classification_7371,semorphone,,COCCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,,,BBB+,"InChI=1S/C19H23NO5/c1-24-9-8-20-7-6-18-15-11-2-3-12(21)16(15)25-17(18)13(22)4-5-19(18,23)14(20)10-11/h2-3,14,17,21,23H,4-10H2,1H3/t14-,17+,18-,19-/m1/s1",,R27|R30|,training,,5,328
+B3DB_classification_7386,cyprenorphine,,CO[C@@]12C=C[C@@]3(C[C@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5,,,BBB+,"InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3/t18-,19+,22-,24+,25+,26-/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7387,diprenorphine,,CO[C@@]12CC[C@@]3(C[C@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5,,,BBB+,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19+,22-,24+,25+,26-/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7388,buprenorphine,,CO[C@@]12CC[C@@]3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5,,,BBB+,"InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21+,24-,26+,27+,28+,29-/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7429,schembl17284795,"(4s,4ar,7as,12br)-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@@]314,40467218.0,,BBB+,"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-/m0/s1",,R27|,training,,5,328
+B3DB_classification_7430,chembl492193,"(1s,12r,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)C2,908828.0,,BBB+,"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",,R27|R30|,training,,5,328
+B3DB_classification_7431,(+)-epigalantamine,"(1r,12r,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)C2,7059523.0,,BBB+,"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",,R27|,training,,5,328
+B3DB_classification_7432,oxycodone,"(4r,4as,7ar,12br)-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@@]314,15558977.0,,BBB+,"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",,R27|R30|,training,,5,328
+B3DB_classification_7433,hydrocodone,"(4r,4ar,7ar,12br)-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@@]314,6954767.0,,BBB+,"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",,R27|R30|,training,,5,328
+B3DB_classification_7434,thebacon,"[(4r,4ar,7ar,12br)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate",COc1ccc2c3c1O[C@H]1C(OC(C)=O)=CC[C@H]4[C@@H](C2)N(C)CC[C@@]314,98103199.0,,BBB+,"InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3/t13-,14+,19-,20+/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7435,,,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@H](C2)N(C)CC[C@]341,,,BBB+,"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-/m1/s1",,R27|,training,,5,328
+B3DB_classification_7436,,,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@H]4[C@H](C2)N(C)CC[C@]341,,,BBB+,"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-/m1/s1",,R27|,training,,5,328
+B3DB_classification_7437,codeine,"(4r,4ar,7r,7ar,12br)-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@]341,7048650.0,,BBB+,"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",,R27|R30|,training,,5,328
+B3DB_classification_7438,norcodeine,,COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@H]4[C@@H](C2)NCC[C@]341,,,BBB+,"InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11+,12+,16-,17+/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7439,dihydrocodeine,,COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@]341,,,BBB+,"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",,R27|R30|,training,,5,328
+B3DB_classification_7440,nicodicodine,,COc1ccc2c3c1O[C@H]1[C@H](OC(=O)c4cccnc4)CC[C@H]4[C@@H](C2)N(C)CC[C@]341,,,BBB+,"InChI=1S/C24H26N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-5,7,10,13,16-17,19,22H,6,8-9,11-12H2,1-2H3/t16-,17+,19+,22-,24+/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7561,ketazocine,"(1r,9r,13r)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one",C[C@H]1[C@@H]2C(=O)c3ccc(O)cc3[C@]1(C)CCN2CC1CC1,98175218.0,,BBB+,"InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11-,16+,18+/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7562,chembl2367794,"(1s,9r,13r)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C,12294024.0,,BBB+,"InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/t10-,14+,15-/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7563,chembl3085528,"(1s,9r,13r)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1,10016044.0,,BBB+,"InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18-/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7564,chembl4085956,"(1s,9r,13r)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1,23955939.0,,BBB+,"InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7586,dimemorfan,"(1s,9r,10r)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene",Cc1ccc2c(c1)[C@]13CCCC[C@H]1[C@@H](C2)N(C)CC3,138112098.0,,BBB+,"InChI=1S/C18H25N/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3/t15-,17+,18-/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7672,naltrexone,"(4r,4as,7ar,12br)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5,13307246.0,,BBB+,"InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19-,20-/m1/s1",,R27|R30|,training,,5,328
+B3DB_classification_7674,"(4r,4ar,7as,12br)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one","(4r,4ar,7as,12br)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",O=C1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5,13307251.0,,BBB+,"InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18-,19-,20+/m1/s1",,R27|,training,,5,328
+B3DB_classification_7714,normorphine,,Oc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]314,,,BBB+,"InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15+,16+/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7715,nalbuphine,"(4r,4as,7s,7as,12br)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol",Oc1ccc2c3c1O[C@@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@@]314,12898404.0,,BBB+,"InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19+,20+,21+/m0/s1",,R27|R30|,training,,5,328
+B3DB_classification_7716,,,Oc1ccc2c3c1O[C@@H]1[C@@H](O)CC[C@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@@]314,,,BBB+,"InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19+,20+,21-/m0/s1",,R27|,training,,5,328
+B3DB_classification_7724,methylnaltrexone bromide,"(4r,4as,7ar,12bs)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;bromide",C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,5361918.0,,BBB-,"InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1",,R29|,training,chemical name corrected,5,328
+B3DB_classification_7743,morphine,"(4s,4as,7r,7as,12br)-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]1C5,5479215.0,,BBB+,"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-/m1/s1",,R37|,training,,5,328
+B3DB_classification_7744,buprenorphine,,COC12CC[C@@]3(C[C@@H]1C(C)(O)C(C)(C)C)[C@@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,,,BBB+,"InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21+,24-,26?,27-,28+,29?/m1/s1",,R37|,training,,5,328
+B3DB_classification_7746,hydrocodone,"(4r,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)CCC4[C@@H](C2)N(C)CC[C@@]341,5360139.0,,BBB+,"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+/m1/s1",,R37|,training,,5,328
+B3DB_classification_7747,schembl13016949,"(1s,12s,14r)-9-methoxy-11-oxatetracyclo[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@@]31CCCC2,44589811.0,,BBB+,"InChI=1S/C17H20O3/c1-19-13-6-5-11-4-2-3-8-17-9-7-12(18)10-14(17)20-16(13)15(11)17/h5-7,9,12,14,18H,2-4,8,10H2,1H3/t12-,14-,17+/m0/s1",,R37|,training,,5,328
+B3DB_classification_6,"uk-240,455","n-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-n-(2-hydroxyethyl)methanesulfonamide",CS(=O)(=O)N(CCO)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12,9842188.0,-2.15,BBB-,"InChI=1S/C11H11Cl2N3O5S/c1-22(20,21)16(2-3-17)9-7(13)5(12)4-6-8(9)15-11(19)10(18)14-6/h4,17H,2-3H2,1H3,(H,14,18)(H,15,19)",,R18|R26|R27|,training,,6,2
+B3DB_classification_2498,licostinel,"6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2,3-dione",O=c1[nH]c2cc(Cl)c(Cl)c([N+](=O)[O-])c2[nH]c1=O,5486198.0,,BBB+,"InChI=1S/C8H3Cl2N3O4/c9-2-1-3-5(6(4(2)10)13(16)17)12-8(15)7(14)11-3/h1H,(H,11,14)(H,12,15)",-1.0,R1|R13|R6|R24|R27|R30|,training,,6,2
+B3DB_classification_8,nitrofurantoin,"1-[(e)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione",O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,5353830.0,-2.09,BBB-,"InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+",,R2|R2|R25|R46|,training,,7,11
+B3DB_classification_5169,"n-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(5-nitro-2-furanyl)methanimine","n-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(5-nitrofuran-2-yl)methanimine",CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1,31772.0,,BBB-,"InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3",,R14|,training,,7,11
+B3DB_classification_5412,67-20-9,"1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione",O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1,4509.0,,BBB-,"InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)",,R14|,training,,7,11
+B3DB_classification_5414,furazolidone,"3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one",O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1,3435.0,,BBB-,"InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2",,R14|,training,,7,11
+B3DB_classification_5553,dantrolene,"1-[(e)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione",O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,5378825.0,,BBB-,"InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7+",,R15|,training,,7,11
+B3DB_classification_5893,(e)-2-((5-nitrofuran-2-yl)methylene)hydrazinecarboxamide,[(z)-(5-nitrofuran-2-yl)methylideneamino]urea,NC(=O)N/N=C\c1ccc([N+](=O)[O-])o1,5447130.0,,BBB-,"InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3-",,R23|,training,,7,11
+B3DB_classification_5945,dantrolene,"1-[(z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione",O=C1CN(/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,6914273.0,,BBB+,"InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7-",,R23|R27|,training,,7,11
+B3DB_classification_5948,furazolidone,"3-[(z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one",O=C1OCCN1/N=C\c1ccc([N+](=O)[O-])o1,5323714.0,,BBB-,"InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5-",,R23|,training,,7,11
+B3DB_classification_7289,azimilide,"1-[(z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione",CN1CCN(CCCCN2C(=O)CN(/N=C\c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1,9571004.0,,BBB+,"InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/b25-16-",,R27|,training,,7,11
+B3DB_classification_7675,67-20-9,"1-[(z)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione",O=C1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)N1,6604200.0,,BBB+,"InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3-",,R27|,training,,7,11
+B3DB_classification_7755,nifuroxazide,4-hydroxy-n-[(e)-(5-nitrofuran-2-yl)methylideneamino]benzamide,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,5390108.0,,BBB-,"InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7+",,R50|,training,,7,11
+B3DB_classification_9,"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,-2.03,BBB-,"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,,8,1
+B3DB_classification_10,33419-42-0,"5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5h-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one",COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,3310.0,-2.0,BBB-,"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3",,R2|R2|R8|R12|R21|R25|R35|R40|R47|,training,,9,16
+B3DB_classification_44,etoposide,"(5s,5ar,8ar,9r)-5-[[(2r,4ar,6r,7r,8r,8as)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5h-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one",COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,36462.0,-1.5,BBB-,"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1",,R39|R20|,training,,9,16
+B3DB_classification_2028,teniposide,"(5s,5ar,8ar,9r)-5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5h-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one",COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5COC(c6cccs6)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,275784.0,,BBB+,"InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21?,23+,24-,26?,27?,28+,29?,31?,32?/m0/s1",-1.0,R1|R27|R30|,training,,9,16
+B3DB_classification_2029,"4'-demethylepipodophyllotoxin 9-(4,6-o-ethylidene-beta-d-glucopyranoside)","(5s,8ar,9r)-5-[[(2r,4ar,6r,7r,8r,8as)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5h-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one",COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,6419930.0,,BBB-,"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15?,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1",-1.0,R1|R27|R30|,training,,9,16
+B3DB_classification_3406,,,COc1cc([C@H]2c3cc4c(cc3[C@@H](O[C@H]3O[C@H]5CO[C@H](C)O[C@H]5[C@@H](O)[C@@H]3O)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O,,,BBB-,"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26+,27+,29+/m0/s1",-1.0,R13|,training,,9,16
+B3DB_classification_3407,,,COc1cc([C@H]2c3cc4c(cc3[C@@H](O[C@H]3O[C@H]5CO[C@H](c6cccs6)O[C@H]5[C@@H](O)[C@@H]3O)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O,,,BBB+,"InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28-,29-,31+,32-/m1/s1",-1.0,R13|,training,,9,16
+B3DB_classification_3408,,,COc1cc([C@H]2c3cc4c(cc3[C@@H](O[C@H]3O[C@H]5CO[C@H](c6cccs6)O[C@H]5[C@@H](O)[C@@H]3O)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC,,,BBB-,"InChI=1S/C33H34O13S/c1-37-20-7-14(8-21(38-2)29(20)39-3)24-15-9-18-19(43-13-42-18)10-16(15)28(17-11-40-31(36)25(17)24)45-33-27(35)26(34)30-22(44-33)12-41-32(46-30)23-5-4-6-47-23/h4-10,17,22,24-28,30,32-35H,11-13H2,1-3H3/t17-,22+,24+,25-,26+,27+,28-,30-,32+,33-/m1/s1",-1.0,R13|,training,,9,16
+B3DB_classification_4906,teniposide,"(5s,5ar,8ar,9r)-5-[[(2r,4ar,6r,7r,8r,8as)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5h-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one",COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,452548.0,,BBB-,"InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1",,R6|,training,,9,16
+B3DB_classification_4907,zinc3977873,"(5s,5ar,8ar,9r)-5-[[(2s,4ar,6r,7r,8r,8as)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5h-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one",COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,10077076.0,,BBB-,"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15-,20+,21+,22-,24+,25+,26+,27+,29-/m0/s1",,R6|,training,,9,16
+B3DB_classification_5038,teniposide,,COc1cc([C@H]2c3cc4c(cc3[C@H](O[C@H]3O[C@H]5CO[C@H](c6cccs6)O[C@@H]5[C@@H](O)[C@@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(O)c1O,,,BBB+,"InChI=1S/C31H30O13S/c1-37-19-6-12(5-16(32)24(19)33)22-13-7-17-18(41-11-40-17)8-14(13)27(15-9-38-29(36)23(15)22)43-31-26(35)25(34)28-20(42-31)10-39-30(44-28)21-3-2-4-45-21/h2-8,15,20,22-23,25-28,30-35H,9-11H2,1H3/t15-,20-,22-,23-,25-,26-,27-,28-,30-,31+/m0/s1",,R9|R24|,training,,9,16
+B3DB_classification_5803,4354-76-1,"5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5h-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one",COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC,4865.0,,BBB-,"InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3",,R23|,training,,9,16
+B3DB_classification_6511,,,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@H]3O[C@H]5CO[C@H](C)O[C@@H]5[C@H](O)[C@H]3O)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O,,,BBB-,"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21+,22+,24+,25+,26+,27-,29+/m0/s1",,R24|,training,,9,16
+B3DB_classification_6512,,,COc1cc([C@H]2c3cc4c(cc3[C@H](O[C@H]3O[C@H]5CO[C@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC,,,BBB-,"InChI=1S/C33H34O13S/c1-37-20-7-14(8-21(38-2)29(20)39-3)24-15-9-18-19(43-13-42-18)10-16(15)28(17-11-40-31(36)25(17)24)45-33-27(35)26(34)30-22(44-33)12-41-32(46-30)23-5-4-6-47-23/h4-10,17,22,24-28,30,32-35H,11-13H2,1-3H3/t17-,22+,24+,25-,26-,27-,28+,30-,32+,33-/m1/s1",,R24|,training,,9,16
+B3DB_classification_7408,etoposide,,COc1cc([C@H]2c3cc4c(cc3[C@@H](O[C@H]3O[C@H]5CO[C@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O,,,BBB-,"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15-,20-,21-,22+,24+,25-,26+,27+,29+/m0/s1",,R27|R30|,training,,9,16
+B3DB_classification_7409,teniposide,,COc1cc([C@H]2c3cc4c(cc3[C@@H](O[C@H]3O[C@H]5CO[C@H](c6cccs6)O[C@H]5[C@H](O)[C@@H]3O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC,,,BBB-,"InChI=1S/C33H34O13S/c1-37-20-7-14(8-21(38-2)29(20)39-3)24-15-9-18-19(43-13-42-18)10-16(15)28(17-11-40-31(36)25(17)24)45-33-27(35)26(34)30-22(44-33)12-41-32(46-30)23-5-4-6-47-23/h4-10,17,22,24-28,30,32-35H,11-13H2,1-3H3/t17-,22-,24-,25+,26+,27-,28+,30+,32-,33+/m0/s1",,R27|R30|,training,,9,16
+B3DB_classification_7736,famotidine,,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(O)c1O,,,BBB+,"InChI=1S/C31H30O13S/c1-37-19-6-12(5-16(32)24(19)33)22-13-7-17-18(41-11-40-17)8-14(13)27(15-9-38-29(36)23(15)22)43-31-26(35)25(34)28-20(42-31)10-39-30(44-28)21-3-2-4-45-21/h2-8,15,20,22-23,25-28,30-35H,9-11H2,1H3",,R36|,training,,9,16
+B3DB_classification_12,ro 64-0802,,CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@@H]1NCOC,,-1.96,BBB-,"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,,10,5
+B3DB_classification_133,oseltamivir,,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@@H](NCOC)[C@@H](N)C1,,-1.0,BBB+,"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,,10,5
+B3DB_classification_5230,oseltamivir,ethyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate,CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1,4603.0,,BBB-,"InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)",,R14|R23|,training,,10,5
+B3DB_classification_5482,oseltamivir,"ethyl (3r,4r,5s)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate",CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,65028.0,,BBB-,"InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1",,R15|,training,,10,5
+B3DB_classification_7170,zinc11592802,"ethyl (3s,4r,5s)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate",CCOC(=O)C1=C[C@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,42052045.0,,BBB+,"InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14-,15+/m0/s1",,R27|,training,,10,5
+B3DB_classification_16,1848-75-5,"n-phenyl-4,5-dihydro-1h-imidazol-2-amine",c1ccc(NC2=NCCN2)cc1,137235.0,-1.89,BBB-,"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,,11,159
+B3DB_classification_64,tz-17,"n-(2-methylphenyl)-4,5-dihydro-1h-imidazol-2-amine",Cc1ccccc1NC1=NCCN1,142067.0,-1.39,BBB-,"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,,11,159
+B3DB_classification_77,4794-83-6,"n-(2,4-dimethylphenyl)-4,5-dihydro-1h-imidazol-2-amine",Cc1ccc(NC2=NCCN2)c(C)c1,12296938.0,-1.3,BBB-,"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,,11,159
+B3DB_classification_163,4201-26-7,"n-(4-chloro-2-methylphenyl)-4,5-dihydro-1h-imidazol-2-amine",Cc1cc(Cl)ccc1NC1=NCCN1,77870.0,-0.87,BBB+,"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,,11,159
+B3DB_classification_236,tolonidine,"n-(2-chloro-4-methylphenyl)-4,5-dihydro-1h-imidazol-2-amine",Cc1ccc(NC2=NCCN2)c(Cl)c1,72138.0,-0.65,BBB+,"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,,11,159
+B3DB_classification_276,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,-0.51,BBB+,"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,,11,159
+B3DB_classification_370,65936-23-4,"n-(4-bromo-2,6-dimethylphenyl)-4,5-dihydro-1h-imidazol-2-amine",Cc1cc(Br)cc(C)c1NC1=NCCN1,12406830.0,-0.28,BBB+,"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,,11,159
+B3DB_classification_619,2pnc,"n-(2,6-dichlorophenyl)-4,5-dihydro-1h-imidazol-2-amine",Clc1cccc(Cl)c1NC1=NCCN1,2803.0,0.1,BBB+,"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,,11,159
+B3DB_classification_646,st 363,"n-(2,4-dichlorophenyl)-4,5-dihydro-1h-imidazol-2-amine",Clc1ccc(NC2=NCCN2)c(Cl)c1,90274.0,0.16,BBB+,"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,,11,159
+B3DB_classification_739,4205-93-0,"n-(2,6-dibromophenyl)-4,5-dihydro-1h-imidazol-2-amine",Brc1cccc(Br)c1NC1=NCCN1,10245368.0,0.33,BBB+,"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,,11,159
+B3DB_classification_790,tz-21,"n-(4-bromo-2,6-dichlorophenyl)-4,5-dihydro-1h-imidazol-2-amine",Clc1cc(Br)cc(Cl)c1NC1=NCCN1,12406842.0,0.41,BBB+,"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,,11,159
+B3DB_classification_809,21571-08-4,"n-(2,4,6-trichlorophenyl)-4,5-dihydro-1h-imidazol-2-amine",Clc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,10470115.0,0.47,BBB+,"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,,11,159
+B3DB_classification_854,tz-19,"n-(2,4,6-tribromophenyl)-4,5-dihydro-1h-imidazol-2-amine",Brc1cc(Br)c(NC2=NCCN2)c(Br)c1,12406843.0,0.58,BBB+,"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,,11,159
+B3DB_classification_1013,inaperisone,1-(4-ethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one,CCc1ccc(C(=O)C(C)CN2CCCC2)cc1,65860.0,1.08,BBB+,"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,,11,159
+B3DB_classification_1085,schembl1232177,"4-(3,4-dihydronaphthalen-2-ylmethyl)-2,5-dihydro-1h-imidazole",C1=C(CC2=NCNC2)CCc2ccccc21,124655.0,,BBB+,"InChI=1S/C14H16N2/c1-2-4-13-7-11(5-6-12(13)3-1)8-14-9-15-10-16-14/h1-4,7,15H,5-6,8-10H2",-1.0,R1|R27|R30|,training,,11,159
+B3DB_classification_1137,chembl70543,"1-[(2s)-4-acetyl-2-[[(3r)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,5-difluorophenyl)ethanone",CC(=O)N1CCN(C(=O)Cc2cc(F)cc(F)c2)[C@@H](CN2CC[C@@H](O)C2)C1,44310781.0,,BBB-,"InChI=1S/C19H25F2N3O3/c1-13(25)23-4-5-24(17(11-23)10-22-3-2-18(26)12-22)19(27)8-14-6-15(20)9-16(21)7-14/h6-7,9,17-18,26H,2-5,8,10-12H2,1H3/t17-,18+/m0/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_1138,gr94839_a,1-[(2s)-4-acetyl-2-[[(3r)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone,CC(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)[C@@H](CN2CC[C@@H](O)C2)C1,44310838.0,,BBB-,"InChI=1S/C20H26F3N3O3/c1-14(27)25-8-9-26(17(12-25)11-24-7-6-18(28)13-24)19(29)10-15-2-4-16(5-3-15)20(21,22)23/h2-5,17-18,28H,6-13H2,1H3/t17-,18+/m0/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_1139,chembl71375,"1-[(2s)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone",CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1,44310710.0,,BBB+,"InChI=1S/C19H25Cl2N3O2/c1-14(25)23-8-9-24(16(13-23)12-22-6-2-3-7-22)19(26)11-15-4-5-17(20)18(21)10-15/h4-5,10,16H,2-3,6-9,11-13H2,1H3/t16-/m0/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_1140,gr94839,"1-[(2s)-4-acetyl-2-[[(3r)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone",CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CC[C@@H](O)C2)C1,44310852.0,,BBB-,"InChI=1S/C19H25Cl2N3O3/c1-13(25)23-6-7-24(15(11-23)10-22-5-4-16(26)12-22)19(27)9-14-2-3-17(20)18(21)8-14/h2-3,8,15-16,26H,4-7,9-12H2,1H3/t15-,16+/m0/s1",-1.0,R1|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_1141,gr94839_l,1-[(2s)-4-acetyl-2-[[(3s)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone,CC(=O)N1CCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)[C@@H](CN2CC[C@H](O)C2)C1,44310651.0,,BBB-,"InChI=1S/C20H29N3O5S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(6-4-16)29(2,27)28/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18-/m0/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_1142,chembl72048,1-[(2s)-4-acetyl-2-[[(3s)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-nitrophenyl)ethanone,CC(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)[C@@H](CN2CC[C@H](O)C2)C1,44311016.0,,BBB-,"InChI=1S/C19H26N4O5/c1-14(24)21-8-9-22(17(12-21)11-20-7-6-18(25)13-20)19(26)10-15-2-4-16(5-3-15)23(27)28/h2-5,17-18,25H,6-13H2,1H3/t17-,18-/m0/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_1143,gr94839_i,,CC(=O)N1CCN(C(=O)Cc2ccc([S@@+](C)[O-])cc2)[C@@H](CN2CC[C@H](O)C2)C1,,,BBB-,"InChI=1S/C20H29N3O4S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(6-4-16)28(2)27/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18-,28+/m0/s1",-1.0,R1|R28|R9|R27|R30|,training,,11,159
+B3DB_classification_1144,chembl71237,1-[(2s)-4-acetyl-2-[[(3s)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3-nitrophenyl)ethanone,CC(=O)N1CCN(C(=O)Cc2cccc([N+](=O)[O-])c2)[C@@H](CN2CC[C@H](O)C2)C1,44310946.0,,BBB-,"InChI=1S/C19H26N4O5/c1-14(24)21-7-8-22(17(12-21)11-20-6-5-18(25)13-20)19(26)10-15-3-2-4-16(9-15)23(27)28/h2-4,9,17-18,25H,5-8,10-13H2,1H3/t17-,18-/m0/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_1145,chembl71005,1-[(2s)-4-acetyl-2-[[(3r)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-phenylethanone,CC(=O)N1CCN(C(=O)Cc2ccccc2)[C@@H](CN2CC[C@@H](O)C2)C1,44310943.0,,BBB-,"InChI=1S/C19H27N3O3/c1-15(23)21-9-10-22(19(25)11-16-5-3-2-4-6-16)17(13-21)12-20-8-7-18(24)14-20/h2-6,17-18,24H,7-14H2,1H3/t17-,18+/m0/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_1257,amixetrine,1-[2-(3-methylbutoxy)-2-phenylethyl]pyrrolidine,CC(C)CCOC(CN1CCCC1)c1ccccc1,71911.0,,BBB+,"InChI=1S/C17H27NO/c1-15(2)10-13-19-17(14-18-11-6-7-12-18)16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,11,159
+B3DB_classification_1258,bepridil,n-benzyl-n-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,2351.0,,BBB-,"InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3",-1.0,R1|R19|R6|R14|R15|R23|R27|R27|R30|,training,,11,159
+B3DB_classification_1273,chembl56653,"2-(3,4-dichlorophenyl)-n-methyl-n-[(2s)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide",CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1,3081078.0,,BBB+,"InChI=1S/C18H26Cl2N2O/c1-13(2)17(12-22-8-4-5-9-22)21(3)18(23)11-14-6-7-15(19)16(20)10-14/h6-7,10,13,17H,4-5,8-9,11-12H2,1-3H3/t17-/m1/s1",-1.0,R1|R13|R27|R30|,training,,11,159
+B3DB_classification_1279,fenoxazoline,"2-[(2-propan-2-ylphenoxy)methyl]-4,5-dihydro-1h-imidazole",CC(C)c1ccccc1OCC1=NCCN1,71899.0,,BBB-,"InChI=1S/C13H18N2O/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10H,7-9H2,1-2H3,(H,14,15)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,11,159
+B3DB_classification_1325,brl-53087,"2-(3,4-dichlorophenyl)-1-[(2r)-4,4-dimethyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone",CC1(C)CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1,44310254.0,,BBB+,"InChI=1S/C20H28Cl2N2O/c1-20(2)7-10-24(16(13-20)14-23-8-3-4-9-23)19(25)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,3-4,7-10,12-14H2,1-2H3/t16-/m1/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_1418,eclanamine,"n-(3,4-dichlorophenyl)-n-[(1r,2r)-2-(dimethylamino)cyclopentyl]propanamide",CCC(=O)N(c1ccc(Cl)c(Cl)c1)[C@@H]1CCC[C@H]1N(C)C,130380.0,,BBB+,"InChI=1S/C16H22Cl2N2O/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3/h8-10,14-15H,4-7H2,1-3H3/t14-,15-/m1/s1",-1.0,R1|R6|R27|R30|,training,,11,159
+B3DB_classification_1497,pyrovalerone,1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one,CCCC(C(=O)c1ccc(C)cc1)N1CCCC1,14373.0,,BBB+,"InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,11,159
+B3DB_classification_1505,prolintane,1-(1-phenylpentan-2-yl)pyrrolidine,CCCC(Cc1ccccc1)N1CCCC1,14592.0,,BBB+,"InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,11,159
+B3DB_classification_1568,gr89696_pr,"propyl (3s)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate",CCCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1,44310303.0,,BBB+,"InChI=1S/C21H29Cl2N3O3/c1-2-11-29-21(28)25-9-10-26(17(15-25)14-24-7-3-4-8-24)20(27)13-16-5-6-18(22)19(23)12-16/h5-6,12,17H,2-4,7-11,13-15H2,1H3/t17-/m0/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_1639,gr89696_et,"ethyl (3s)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate",CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1,44310754.0,,BBB+,"InChI=1S/C20H27Cl2N3O3/c1-2-28-20(27)24-9-10-25(16(14-24)13-23-7-3-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,2-4,7-10,12-14H2,1H3/t16-/m0/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_1714,u50488,"2-(3,4-dichlorophenyl)-n-methyl-n-[(2r)-2-pyrrolidin-1-ylcyclohexyl]acetamide",CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCC[C@H]1N1CCCC1,68616.0,,BBB+,"InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17?,18-/m1/s1",-1.0,R1|R27|R30|,training,,11,159
+B3DB_classification_1715,chembl106345,"2-(3,4-dichlorophenyl)-n-methyl-n-[(1r)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide",CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1ccccc1,14804469.0,,BBB+,"InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m0/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_1716,spiradoline,"2-(3,4-dichlorophenyl)-n-methyl-n-[(5r,7s,8s)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide",CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,55652.0,,BBB+,"InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22-/m0/s1",-1.0,R1|R7|R6|R27|R29|R30|,training,,11,159
+B3DB_classification_1717,emd60400,,CN(C(=O)Cc1ccccc1N)[C@@H](CN1CC[C@@H](O)C1)c1ccccc1,,,BBB-,"InChI=1S/C21H27N3O2/c1-23(21(26)13-17-9-5-6-10-19(17)22)20(16-7-3-2-4-8-16)15-24-12-11-18(25)14-24/h2-10,18,20,25H,11-15,22H2,1H3/t18-,20+/m1/s1",-1.0,R1|R28|R9|R27|R30|,training,,11,159
+B3DB_classification_1842,sankyo,"2-(3,4-dichlorophenyl)-1-[(2r)-4-methyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone",CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1,44309990.0,,BBB+,"InChI=1S/C18H25Cl2N3O/c1-21-8-9-23(15(12-21)13-22-6-2-3-7-22)18(24)11-14-4-5-16(19)17(20)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m1/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_1963,gr89696,"methyl (3s)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate",COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1,15645963.0,,BBB+,"InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m0/s1",-1.0,R1|R13|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_2045,gr94839_f,1-[(2s)-4-acetyl-2-[[(3r)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone,COc1ccc(CC(=O)N2CCN(C(C)=O)C[C@@H]2CN2CC[C@@H](O)C2)cc1,44310707.0,,BBB-,"InChI=1S/C20H29N3O4/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18+/m0/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_2071,chembl71421,1-[(2s)-4-acetyl-2-[[(3r)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone,COc1cccc(CC(=O)N2CCN(C(C)=O)C[C@@H]2CN2CC[C@@H](O)C2)c1,44310775.0,,BBB-,"InChI=1S/C20H29N3O4/c1-15(24)22-8-9-23(17(13-22)12-21-7-6-18(25)14-21)20(26)11-16-4-3-5-19(10-16)27-2/h3-5,10,17-18,25H,6-9,11-14H2,1-2H3/t17-,18+/m0/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_2094,gr94839_b,1-[(2s)-4-acetyl-2-[[(3r)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone,CSc1ccc(CC(=O)N2CCN(C(C)=O)C[C@@H]2CN2CC[C@@H](O)C2)cc1,44310513.0,,BBB-,"InChI=1S/C20H29N3O3S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18+/m0/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_2183,tymazoline,"2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4,5-dihydro-1h-imidazole",Cc1ccc(C(C)C)c(OCC2=NCCN2)c1,34154.0,,BBB-,"InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,11,159
+B3DB_classification_2240,fenmetozole,"2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1h-imidazole",Clc1ccc(OCC2=NCCN2)cc1Cl,32049.0,,BBB+,"InChI=1S/C10H10Cl2N2O/c11-8-2-1-7(5-9(8)12)15-6-10-13-3-4-14-10/h1-2,5H,3-4,6H2,(H,13,14)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,11,159
+B3DB_classification_2246,clidafidine,"n-(2,6-dichlorophenyl)-4,5-dihydro-1,3-oxazol-2-amine",Clc1cccc(Cl)c1NC1=NCCO1,193994.0,,BBB+,"InChI=1S/C9H8Cl2N2O/c10-6-2-1-3-7(11)8(6)13-9-12-4-5-14-9/h1-3H,4-5H2,(H,12,13)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,11,159
+B3DB_classification_2269,romifidine,"n-(2-bromo-6-fluorophenyl)-4,5-dihydro-1h-imidazol-2-amine",Fc1cccc(Br)c1NC1=NCCN1,71969.0,,BBB+,"InChI=1S/C9H9BrFN3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,11,159
+B3DB_classification_2385,brl52656,1-[(2s)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone,O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCC[C@H]1CN1CCCC1,9865223.0,,BBB+,"InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2/t17-/m0/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_2386,brl-52537,"2-(3,4-dichlorophenyl)-1-[(2s)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCCC1,6603740.0,,BBB+,"InChI=1S/C18H24Cl2N2O/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21/h6-7,11,15H,1-5,8-10,12-13H2/t15-/m0/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_2387,sb205563,"2-(3,4-dichlorophenyl)-1-[(2r)-4-(2-hydroxyethyl)-2-[[(3r)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCO)C[C@@H]1CN1CC[C@@H](O)C1,44310721.0,,BBB-,"InChI=1S/C19H27Cl2N3O3/c20-17-2-1-14(9-18(17)21)10-19(27)24-6-5-22(7-8-25)11-15(24)12-23-4-3-16(26)13-23/h1-2,9,15-16,25-26H,3-8,10-13H2/t15-,16-/m1/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_2388,brl52974,"2-(3,4-dichlorophenyl)-1-[(4r)-4-(pyrrolidin-1-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]cnc2[C@H]1CN1CCCC1,44310436.0,,BBB-,"InChI=1S/C19H22Cl2N4O/c20-14-4-3-13(9-15(14)21)10-18(26)25-8-5-16-19(23-12-22-16)17(25)11-24-6-1-2-7-24/h3-4,9,12,17H,1-2,5-8,10-11H2,(H,22,23)/t17-/m1/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_2389,sb205605,,O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]cnc2[C@H]1CN1CC[C@@H](O)C1,,,BBB-,"InChI=1S/C19H22Cl2N4O2/c20-14-2-1-12(7-15(14)21)8-18(27)25-6-4-16-19(23-11-22-16)17(25)10-24-5-3-13(26)9-24/h1-2,7,11,13,17,26H,3-6,8-10H2,(H,22,23)/t13-,17-/m1/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_2390,chembl68441,"2-(3,4-dichlorophenyl)-1-[(1s)-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1h-isoquinolin-2-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2[C@H]1CN1CCCC1,14726011.0,,BBB+,"InChI=1S/C22H24Cl2N2O/c23-19-8-7-16(13-20(19)24)14-22(27)26-12-9-17-5-1-2-6-18(17)21(26)15-25-10-3-4-11-25/h1-2,5-8,13,21H,3-4,9-12,14-15H2/t21-/m1/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_2391,chembl70762,"2-(3,4-dichlorophenyl)-1-[(4s)-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4h-furo[3,2-c]pyridin-5-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2occc2[C@H]1CN1CCCC1,44310763.0,,BBB+,"InChI=1S/C20H22Cl2N2O2/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2/t18-/m1/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_2392,gr91272,"2-(3,4-dichlorophenyl)-1-[(4s)-4-[[(3r)-3-hydroxypyrrolidin-1-yl]methyl]-6,7-dihydro-4h-furo[3,2-c]pyridin-5-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2occc2[C@H]1CN1CC[C@@H](O)C1,44308032.0,,BBB+,"InChI=1S/C20H22Cl2N2O3/c21-16-2-1-13(9-17(16)22)10-20(26)24-7-4-19-15(5-8-27-19)18(24)12-23-6-3-14(25)11-23/h1-2,5,8-9,14,18,25H,3-4,6-7,10-12H2/t14-,18-/m1/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_2393,chembl411088,"2-(3,4-dichlorophenyl)-1-[(4s)-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4h-thieno[3,2-c]pyridin-5-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2sccc2[C@H]1CN1CCCC1,15697370.0,,BBB+,"InChI=1S/C20H22Cl2N2OS/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2/t18-/m1/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_2394,sb201708,"2-(3,4-dichlorophenyl)-1-[(8r)-8-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5h-imidazo[1,2-a]pyrazin-7-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ccnc2[C@H]1CN1CCCC1,44310539.0,,BBB+,"InChI=1S/C19H22Cl2N4O/c20-15-4-3-14(11-16(15)21)12-18(26)25-10-9-24-8-5-22-19(24)17(25)13-23-6-1-2-7-23/h3-5,8,11,17H,1-2,6-7,9-10,12-13H2/t17-/m1/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_2395,chembl304504,"2-(3,4-dichlorophenyl)-1-[(8r)-8-[[(3r)-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dihydro-5h-imidazo[1,2-a]pyrazin-7-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ccnc2[C@H]1CN1CC[C@@H](O)C1,44310065.0,,BBB-,"InChI=1S/C19H22Cl2N4O2/c20-15-2-1-13(9-16(15)21)10-18(27)25-8-7-24-6-4-22-19(24)17(25)12-23-5-3-14(26)11-23/h1-2,4,6,9,14,17,26H,3,5,7-8,10-12H2/t14-,17-/m1/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_2396,sb204484,"2-(3,4-dichlorophenyl)-1-[(8r)-8-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5h-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ncnc2[C@H]1CN1CCCC1,44310743.0,,BBB+,"InChI=1S/C18H21Cl2N5O/c19-14-4-3-13(9-15(14)20)10-17(26)24-7-8-25-18(21-12-22-25)16(24)11-23-5-1-2-6-23/h3-4,9,12,16H,1-2,5-8,10-11H2/t16-/m1/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_2475,sb204454,,O=C1NC(=O)[C@@]2(CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H](CN3CCCC3)C2)N1,,,BBB-,"InChI=1S/C20H24Cl2N4O3/c21-15-4-3-13(9-16(15)22)10-17(27)26-8-5-20(18(28)23-19(29)24-20)11-14(26)12-25-6-1-2-7-25/h3-4,9,14H,1-2,5-8,10-12H2,(H2,23,24,28,29)/t14-,20+/m1/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,11,159
+B3DB_classification_2598,ici-204448,"2-[3-[1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid",CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1cccc(OCC(=O)O)c1,3683.0,,BBB-,"InChI=1S/C23H26Cl2N2O4/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30)",-1.0,R7|R29|,training,chemical name corrected,11,159
+B3DB_classification_2599,u-50488,"2-(3,4-dichlorophenyl)-n-methyl-n-[(1r,2r)-2-pyrrolidin-1-ylcyclohexyl]acetamide",CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1,3036289.0,,BBB+,"InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1",-1.0,R7|R29|,training,chemical name corrected,11,159
+B3DB_classification_2600,pd 117302,"2-(1-benzothiophen-4-yl)-n-methyl-n-[(1r,2r)-2-pyrrolidin-1-ylcyclohexyl]acetamide",CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCC1,122115.0,,BBB+,"InChI=1S/C21H28N2OS/c1-22(18-8-2-3-9-19(18)23-12-4-5-13-23)21(24)15-16-7-6-10-20-17(16)11-14-25-20/h6-7,10-11,14,18-19H,2-5,8-9,12-13,15H2,1H3/t18-,19-/m1/s1",-1.0,R7|,training,chemical name corrected,11,159
+B3DB_classification_2641,"2-(3,4-dihydronaphthalen-2-ylmethylidene)imidazolidine","2-(3,4-dihydronaphthalen-2-ylmethylidene)imidazolidine",C1=C(C=C2NCCN2)CCc2ccccc21,86325518.0,,BBB+,"InChI=1S/C14H16N2/c1-2-4-13-9-11(5-6-12(13)3-1)10-14-15-7-8-16-14/h1-4,9-10,15-16H,5-8H2",-1.0,R13|,training,,11,159
+B3DB_classification_2644,schembl6958891,"(5s)-5-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1h-imidazole",C1=NC[C@H](CC2=Cc3ccccc3CC2)N1,57217772.0,,BBB+,"InChI=1S/C14H16N2/c1-2-4-13-7-11(5-6-12(13)3-1)8-14-9-15-10-16-14/h1-4,7,10,14H,5-6,8-9H2,(H,15,16)/t14-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_2702,chembl71895,"1-[(2s)-4-acetyl-2-[[(3s)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,5-difluorophenyl)ethanone",CC(=O)N1CCN(C(=O)Cc2cc(F)cc(F)c2)[C@@H](CN2CC[C@H](O)C2)C1,44310793.0,,BBB-,"InChI=1S/C19H25F2N3O3/c1-13(25)23-4-5-24(17(11-23)10-22-3-2-18(26)12-22)19(27)8-14-6-15(20)9-16(21)7-14/h6-7,9,17-18,26H,2-5,8,10-12H2,1H3/t17-,18-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_2703,chembl306665,1-[(2s)-4-acetyl-2-[[(3s)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone,CC(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)[C@@H](CN2CC[C@H](O)C2)C1,44310837.0,,BBB-,"InChI=1S/C20H26F3N3O3/c1-14(27)25-8-9-26(17(12-25)11-24-7-6-18(28)13-24)19(29)10-15-2-4-16(5-3-15)20(21,22)23/h2-5,17-18,28H,6-13H2,1H3/t17-,18-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_2704,chembl69032,"1-[(2s)-4-acetyl-2-[[(3s)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone",CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CC[C@H](O)C2)C1,44310851.0,,BBB-,"InChI=1S/C19H25Cl2N3O3/c1-13(25)23-6-7-24(15(11-23)10-22-5-4-16(26)12-22)19(27)9-14-2-3-17(20)18(21)8-14/h2-3,8,15-16,26H,4-7,9-12H2,1H3/t15-,16-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_2705,chembl74292,1-[(2s)-4-acetyl-2-[[(3s)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)ethanone,CC(=O)N1CCN(C(=O)Cc2ccc([S+](C)[O-])cc2)[C@@H](CN2CC[C@H](O)C2)C1,44310637.0,,BBB-,"InChI=1S/C20H29N3O4S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(6-4-16)28(2)27/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18-,28?/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_2706,chembl71313,1-[(2s)-4-acetyl-2-[[(3s)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-phenylethanone,CC(=O)N1CCN(C(=O)Cc2ccccc2)[C@@H](CN2CC[C@H](O)C2)C1,44310909.0,,BBB-,"InChI=1S/C19H27N3O3/c1-15(23)21-9-10-22(19(25)11-16-5-3-2-4-6-16)17(13-21)12-20-8-7-18(24)14-20/h2-6,17-18,24H,7-14H2,1H3/t17-,18-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_2806,(s)-amixetrine,1-[(2s)-2-(3-methylbutoxy)-2-phenylethyl]pyrrolidine,CC(C)CCO[C@H](CN1CCCC1)c1ccccc1,76962711.0,,BBB+,"InChI=1S/C17H27NO/c1-15(2)10-13-19-17(14-18-11-6-7-12-18)16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3/t17-/m1/s1",-1.0,R13|,training,,11,159
+B3DB_classification_2808,unii-u73hjz98fz,n-benzyl-n-[(2s)-3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline,CC(C)COC[C@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1,445143.0,,BBB-,"InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m0/s1",-1.0,R13|R24|,training,,11,159
+B3DB_classification_2840,brl-53087,"2-(3,4-dichlorophenyl)-1-[(2s)-4,4-dimethyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone",CC1(C)CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1,44310324.0,,BBB+,"InChI=1S/C20H28Cl2N2O/c1-20(2)7-10-24(16(13-20)14-23-8-3-4-9-23)19(25)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,3-4,7-10,12-14H2,1-2H3/t16-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_2949,"n-(3,4-dichlorophenyl)-n-[(1s,2s)-2-(dimethylamino)cyclopentyl]propanamide","n-(3,4-dichlorophenyl)-n-[(1s,2s)-2-(dimethylamino)cyclopentyl]propanamide",CCC(=O)N(c1ccc(Cl)c(Cl)c1)[C@H]1CCC[C@@H]1N(C)C,6917770.0,,BBB+,"InChI=1S/C16H22Cl2N2O/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3/h8-10,14-15H,4-7H2,1-3H3/t14-,15-/m0/s1",-1.0,R13|R24|,training,,11,159
+B3DB_classification_3043,chembl372312,,CCC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1,11311148.0,,BBB+,"InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3/t15-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3045,s-(?)-prolintane,1-[(2s)-1-phenylpentan-2-yl]pyrrolidine,CCC[C@@H](Cc1ccccc1)N1CCCC1,54153082.0,,BBB+,"InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3/t15-/m0/s1",-1.0,R13|R24|R27|R30|,training,,11,159
+B3DB_classification_3147,schembl7721982,"n-[(1s)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-n-methyl-2,2-diphenylacetamide",CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CCC(O)C1)c1ccccc1,70172956.0,,BBB+,"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/t24?,25-/m1/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3148,ici-199441,"2-(3,4-dichlorophenyl)-n-methyl-n-[(1s)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide",CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccccc1,3082718.0,,BBB+,"InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m1/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3149,schembl13121805,"2-(3,4-dichlorophenyl)-n-methyl-n-[(7s,8s)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide",CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1,59533560.0,,BBB+,"InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22?/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3150,67198-19-0,"2-(3,4-dichlorophenyl)-n-methyl-n-[(1s,2s)-2-pyrrolidin-1-ylcyclohexyl]acetamide",CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1,6604724.0,,BBB+,"InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3151,emd 60400,2-(2-aminophenyl)-n-[(1s)-2-[(3s)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-n-methylacetamide,CN(C(=O)Cc1ccccc1N)[C@H](CN1CC[C@H](O)C1)c1ccccc1,3081300.0,,BBB-,"InChI=1S/C21H27N3O2/c1-23(21(26)13-17-9-5-6-10-19(17)22)20(16-7-3-2-4-8-16)15-24-12-11-18(25)14-24/h2-10,18,20,25H,11-15,22H2,1H3/t18-,20+/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3230,chembl68852,"2-(3,4-dichlorophenyl)-1-[(2s)-4-methyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone",CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1,44309989.0,,BBB+,"InChI=1S/C18H25Cl2N3O/c1-21-8-9-23(15(12-21)13-22-6-2-3-7-22)18(24)11-14-4-5-16(19)17(20)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3429,chembl304606,1-[(2s)-4-acetyl-2-[[(3s)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone,COc1ccc(CC(=O)N2CCN(C(C)=O)C[C@@H]2CN2CC[C@H](O)C2)cc1,44310729.0,,BBB-,"InChI=1S/C20H29N3O4/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3463,chembl304168,1-[(2s)-4-acetyl-2-[[(3s)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone,COc1cccc(CC(=O)N2CCN(C(C)=O)C[C@@H]2CN2CC[C@H](O)C2)c1,44310773.0,,BBB-,"InChI=1S/C20H29N3O4/c1-15(24)22-8-9-23(17(13-22)12-21-7-6-18(25)14-21)20(26)11-16-4-3-5-19(10-16)27-2/h3-5,10,17-18,25H,6-9,11-14H2,1-2H3/t17-,18-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3484,chembl266153,1-[(2s)-4-acetyl-2-[[(3s)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone,CSc1ccc(CC(=O)N2CCN(C(C)=O)C[C@@H]2CN2CC[C@H](O)C2)cc1,44310529.0,,BBB-,"InChI=1S/C20H29N3O3S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3720,chembl308915,"2-(3,4-dichlorophenyl)-1-[(2r)-4-(2-hydroxyethyl)-2-[[(3s)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCO)C[C@@H]1CN1CC[C@H](O)C1,44310316.0,,BBB-,"InChI=1S/C19H27Cl2N3O3/c20-17-2-1-14(9-18(17)21)10-19(27)24-6-5-22(7-8-25)11-15(24)12-23-4-3-16(26)13-23/h1-2,9,15-16,25-26H,3-8,10-13H2/t15-,16+/m1/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3721,brl-52974,"2-(3,4-dichlorophenyl)-1-[(4s)-4-(pyrrolidin-1-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]cnc2[C@@H]1CN1CCCC1,44310501.0,,BBB-,"InChI=1S/C19H22Cl2N4O/c20-14-4-3-13(9-15(14)21)10-18(26)25-8-5-16-19(23-12-22-16)17(25)11-24-6-1-2-7-24/h3-4,9,12,17H,1-2,5-8,10-11H2,(H,22,23)/t17-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3722,chembl71759,"2-(3,4-dichlorophenyl)-1-[(4s)-4-[[(3s)-3-hydroxypyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]cnc2[C@@H]1CN1CC[C@H](O)C1,44310313.0,,BBB-,"InChI=1S/C19H22Cl2N4O2/c20-14-2-1-12(7-15(14)21)8-18(27)25-6-4-16-19(23-11-22-16)17(25)10-24-5-3-13(26)9-24/h1-2,7,11,13,17,26H,3-6,8-10H2,(H,22,23)/t13-,17-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3723,brl-53080,"2-(3,4-dichlorophenyl)-1-[(7s)-7-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4h-thieno[2,3-c]pyridin-6-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccsc2[C@@H]1CN1CCCC1,44310435.0,,BBB+,"InChI=1S/C20H22Cl2N2OS/c21-16-4-3-14(11-17(16)22)12-19(25)24-9-5-15-6-10-26-20(15)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2/t18-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3724,,,O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2occc2[C@H]1CN1CCC(O)C1,,,BBB+,"InChI=1S/C20H22Cl2N2O3/c21-16-2-1-13(9-17(16)22)10-20(26)24-7-4-19-15(5-8-27-19)18(24)12-23-6-3-14(25)11-23/h1-2,5,8-9,14,18,25H,3-4,6-7,10-12H2/t14?,18-/m1/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3725,chembl71323,"2-(3,4-dichlorophenyl)-1-[(8s)-8-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5h-imidazo[1,2-a]pyrazin-7-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ccnc2[C@@H]1CN1CCCC1,44310540.0,,BBB+,"InChI=1S/C19H22Cl2N4O/c20-15-4-3-14(11-16(15)21)12-18(26)25-10-9-24-8-5-22-19(24)17(25)13-23-6-1-2-7-23/h3-5,8,11,17H,1-2,6-7,9-10,12-13H2/t17-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3726,chembl68769,"2-(3,4-dichlorophenyl)-1-[(8s)-8-[[(3s)-3-hydroxypyrrolidin-1-yl]methyl]-6,8-dihydro-5h-imidazo[1,2-a]pyrazin-7-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ccnc2[C@@H]1CN1CC[C@H](O)C1,44310063.0,,BBB-,"InChI=1S/C19H22Cl2N4O2/c20-15-2-1-13(9-16(15)21)10-18(27)25-8-7-24-6-4-22-19(24)17(25)12-23-5-3-14(26)11-23/h1-2,4,6,9,14,17,26H,3,5,7-8,10-12H2/t14-,17-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3727,chembl71781,"2-(3,4-dichlorophenyl)-1-[(8s)-8-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5h-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ncnc2[C@@H]1CN1CCCC1,44310764.0,,BBB+,"InChI=1S/C18H21Cl2N5O/c19-14-4-3-13(9-15(14)20)10-17(26)24-7-8-25-18(21-12-22-25)16(24)11-23-5-1-2-6-23/h3-4,9,12,16H,1-2,5-8,10-11H2/t16-/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_3756,chembl71529,"(7s)-8-[2-(3,4-dichlorophenyl)acetyl]-7-(pyrrolidin-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione",O=C1NC(=O)C2(CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@H](CN3CCCC3)C2)N1,44310487.0,,BBB-,"InChI=1S/C20H24Cl2N4O3/c21-15-4-3-13(9-16(15)22)10-17(27)26-8-5-20(18(28)23-19(29)24-20)11-14(26)12-25-6-1-2-7-25/h3-4,9,14H,1-2,5-8,10-12H2,(H2,23,24,28,29)/t14-,20?/m0/s1",-1.0,R13|,training,,11,159
+B3DB_classification_4109,napamezole,"2-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1h-imidazole",C1=C(CC2=NCCN2)CCc2ccccc21,55718.0,,BBB+,"InChI=1S/C14H16N2/c1-2-4-13-9-11(5-6-12(13)3-1)10-14-15-7-8-16-14/h1-4,9H,5-8,10H2,(H,15,16)",-1.0,R19|R6|R24|R27|R27|R30|,training,,11,159
+B3DB_classification_4145,thiotepa,"1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,5-difluorophenyl)ethanone",CC(=O)N1CCN(C(=O)Cc2cc(F)cc(F)c2)C(CN2CCC(O)C2)C1,74990496.0,,BBB-,"InChI=1S/C19H25F2N3O3/c1-13(25)23-4-5-24(17(11-23)10-22-3-2-18(26)12-22)19(27)8-14-6-15(20)9-16(21)7-14/h6-7,9,17-18,26H,2-5,8,10-12H2,1H3",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4146,gr94839_a,1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone,CC(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)C(CN2CCC(O)C2)C1,74990507.0,,BBB-,"InChI=1S/C20H26F3N3O3/c1-14(27)25-8-9-26(17(12-25)11-24-7-6-18(28)13-24)19(29)10-15-2-4-16(5-3-15)20(21,22)23/h2-5,17-18,28H,6-13H2,1H3",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4147,gr-94839,"1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone",CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCC(O)C2)C1,131626.0,,BBB-,"InChI=1S/C19H25Cl2N3O3/c1-13(25)23-6-7-24(15(11-23)10-22-5-4-16(26)12-22)19(27)9-14-2-3-17(20)18(21)8-14/h2-3,8,15-16,26H,4-7,9-12H2,1H3",-1.0,R19|R28|R27|R36|,training,,11,159
+B3DB_classification_4148,chembl62879,"1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone",CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1,15645956.0,,BBB+,"InChI=1S/C19H25Cl2N3O2/c1-14(25)23-8-9-24(16(13-23)12-22-6-2-3-7-22)19(26)11-15-4-5-17(20)18(21)10-15/h4-5,10,16H,2-3,6-9,11-13H2,1H3",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4149,gr94839_l,1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone,CC(=O)N1CCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)C(CN2CCC(O)C2)C1,74990459.0,,BBB-,"InChI=1S/C20H29N3O5S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(6-4-16)29(2,27)28/h3-6,17-18,25H,7-14H2,1-2H3",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4150,trifluopromazine,1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)ethanone,CC(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(CN2CCC(O)C2)C1,74990559.0,,BBB-,"InChI=1S/C19H26N4O5/c1-14(24)21-8-9-22(17(12-21)11-20-7-6-18(25)13-20)19(26)10-15-2-4-16(5-3-15)23(27)28/h2-5,17-18,25H,6-13H2,1H3",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4151,ofloxacin,1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)ethanone,CC(=O)N1CCN(C(=O)Cc2ccc([S+](C)[O-])cc2)C(CN2CCC(O)C2)C1,74990436.0,,BBB-,"InChI=1S/C20H29N3O4S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(6-4-16)28(2)27/h3-6,17-18,25H,7-14H2,1-2H3",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4152,levodopa,1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3-nitrophenyl)ethanone,CC(=O)N1CCN(C(=O)Cc2cccc([N+](=O)[O-])c2)C(CN2CCC(O)C2)C1,74990481.0,,BBB-,"InChI=1S/C19H26N4O5/c1-14(24)21-7-8-22(17(12-21)11-20-6-5-18(25)13-20)19(26)10-15-3-2-4-16(9-15)23(27)28/h2-4,9,17-18,25H,5-8,10-13H2,1H3",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4153,mefloquine,1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-phenylethanone,CC(=O)N1CCN(C(=O)Cc2ccccc2)C(CN2CCC(O)C2)C1,74990529.0,,BBB-,"InChI=1S/C19H27N3O3/c1-15(23)21-9-10-22(19(25)11-16-5-3-2-4-6-16)17(13-21)12-20-8-7-18(24)14-20/h2-6,17-18,24H,7-14H2,1H3",-1.0,R19|R19|R27|R27|R36|,training,,11,159
+B3DB_classification_4209,apomorphine_r,"2-(3,4-dichlorophenyl)-n-methyl-n-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide",CC(C)C(CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1,5748198.0,,BBB+,"InChI=1S/C18H26Cl2N2O/c1-13(2)17(12-22-8-4-5-9-22)21(3)18(23)11-14-6-7-15(19)16(20)10-14/h6-7,10,13,17H,4-5,8-9,11-12H2,1-3H3",-1.0,R19|R28|R27|R36|,training,,11,159
+B3DB_classification_4226,schembl9192185,"2-(3,4-dichlorophenyl)-1-[4,4-dimethyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone",CC1(C)CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1,15165805.0,,BBB+,"InChI=1S/C20H28Cl2N2O/c1-20(2)7-10-24(16(13-20)14-23-8-3-4-9-23)19(25)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,3-4,7-10,12-14H2,1-2H3",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4329,eclanamine,"n-(3,4-dichlorophenyl)-n-[2-(dimethylamino)cyclopentyl]propanamide",CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCCC1N(C)C,51228.0,,BBB+,"InChI=1S/C16H22Cl2N2O/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3/h8-10,14-15H,4-7H2,1-3H3",-1.0,R19|R27|,training,,11,159
+B3DB_classification_4401,gr89696_pr,"propyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate",CCCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1,15645965.0,,BBB+,"InChI=1S/C21H29Cl2N3O3/c1-2-11-29-21(28)25-9-10-26(17(15-25)14-24-7-3-4-8-24)20(27)13-16-5-6-18(22)19(23)12-16/h5-6,12,17H,2-4,7-11,13-15H2,1H3",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4419,calcium-folinate,"ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate",CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1,15645964.0,,BBB+,"InChI=1S/C20H27Cl2N3O3/c1-2-28-20(27)24-9-10-25(16(14-24)13-23-7-3-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,2-4,7-10,12-14H2,1H3",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4432,ici199441,"2-(3,4-dichlorophenyl)-n-methyl-n-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide",CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccccc1,4545429.0,,BBB+,"InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4433,chembl118865,"2-(3,4-dichlorophenyl)-n-methyl-n-(7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl)acetamide",CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCCO2)CC1N1CCCC1,5620.0,,BBB+,"InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3",-1.0,R19|R27|,training,,11,159
+B3DB_classification_4434,u50488,"2-(3,4-dichlorophenyl)-n-methyl-n-(2-pyrrolidin-1-ylcyclohexyl)acetamide",CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1,5619.0,,BBB+,"InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3",-1.0,R19|R28|R27|R36|,training,,11,159
+B3DB_classification_4435,sulfadiazine,2-(2-aminophenyl)-n-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-n-methylacetamide,CN(C(=O)Cc1ccccc1N)C(CN1CCC(O)C1)c1ccccc1,9841487.0,,BBB-,"InChI=1S/C21H27N3O2/c1-23(21(26)13-17-9-5-6-10-19(17)22)20(16-7-3-2-4-8-16)15-24-12-11-18(25)14-24/h2-10,18,20,25H,11-15,22H2,1H3",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4471,sankyo,"2-(3,4-dichlorophenyl)-1-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone",CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1,15730175.0,,BBB+,"InChI=1S/C18H25Cl2N3O/c1-21-8-9-23(15(12-21)13-22-6-2-3-7-22)18(24)11-14-4-5-16(19)17(20)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4499,gr 89696 (fumarate),"methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate",COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1,3505.0,,BBB+,"InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3",-1.0,R19|R28|R27|R36|,training,,11,159
+B3DB_classification_4560,gr94839_f,1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone,COc1ccc(CC(=O)N2CCN(C(C)=O)CC2CN2CCC(O)C2)cc1,74990477.0,,BBB-,"InChI=1S/C20H29N3O4/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4583,gr94839_b,1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone,CSc1ccc(CC(=O)N2CCN(C(C)=O)CC2CN2CCC(O)C2)cc1,74990430.0,,BBB-,"InChI=1S/C20H29N3O3S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4632,carbenicillin,1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone,O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1,14810960.0,,BBB+,"InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4633,bupropion,"2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCC1,5244802.0,,BBB+,"InChI=1S/C18H24Cl2N2O/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21/h6-7,11,15H,1-5,8-10,12-13H2",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4634,ici199441,"2-(3,4-dichlorophenyl)-1-[4-(2-hydroxyethyl)-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCO)CC1CN1CCC(O)C1,74990383.0,,BBB-,"InChI=1S/C19H27Cl2N3O3/c20-17-2-1-14(9-18(17)21)10-19(27)24-6-5-22(7-8-25)11-15(24)12-23-4-3-16(26)13-23/h1-2,9,15-16,25-26H,3-8,10-13H2",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4635,sb205605,"2-(3,4-dichlorophenyl)-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]cnc2C1CN1CCC(O)C1,74990382.0,,BBB-,"InChI=1S/C19H22Cl2N4O2/c20-14-2-1-12(7-15(14)21)8-18(27)25-6-4-16-19(23-11-22-16)17(25)10-24-5-3-13(26)9-24/h1-2,7,11,13,17,26H,3-6,8-10H2,(H,22,23)",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4636,brl52974,"2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]cnc2C1CN1CCCC1,10000638.0,,BBB-,"InChI=1S/C19H22Cl2N4O/c20-14-4-3-13(9-15(14)21)10-18(26)25-8-5-16-19(23-12-22-16)17(25)11-24-6-1-2-7-24/h3-4,9,12,17H,1-2,5-8,10-11H2,(H,22,23)",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4637,busulfan,"2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1h-isoquinolin-2-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1CN1CCCC1,14726012.0,,BBB+,"InChI=1S/C22H24Cl2N2O/c23-19-8-7-16(13-20(19)24)14-22(27)26-12-9-17-5-1-2-6-18(17)21(26)15-25-10-3-4-11-25/h1-2,5-8,13,21H,3-4,9-12,14-15H2",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4638,brl53080,"2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4h-thieno[2,3-c]pyridin-6-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccsc2C1CN1CCCC1,9822764.0,,BBB+,"InChI=1S/C20H22Cl2N2OS/c21-16-4-3-14(11-17(16)22)12-19(25)24-9-5-15-6-10-26-20(15)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4639,gr91272,"2-(3,4-dichlorophenyl)-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-6,7-dihydro-4h-furo[3,2-c]pyridin-5-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2occc2C1CN1CCC(O)C1,10070066.0,,BBB+,"InChI=1S/C20H22Cl2N2O3/c21-16-2-1-13(9-17(16)22)10-20(26)24-7-4-19-15(5-8-27-19)18(24)12-23-6-3-14(25)11-23/h1-2,5,8-9,14,18,25H,3-4,6-7,10-12H2",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4640,zalcitabine,"2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4h-furo[3,2-c]pyridin-5-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2occc2C1CN1CCCC1,10340520.0,,BBB+,"InChI=1S/C20H22Cl2N2O2/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4641,brl52871,"2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4h-thieno[3,2-c]pyridin-5-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2sccc2C1CN1CCCC1,15697372.0,,BBB+,"InChI=1S/C20H22Cl2N2OS/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4642,gr91272,"2-(3,4-dichlorophenyl)-1-[8-[(3-hydroxypyrrolidin-1-yl)methyl]-6,8-dihydro-5h-imidazo[1,2-a]pyrazin-7-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ccnc2C1CN1CCC(O)C1,44212823.0,,BBB-,"InChI=1S/C19H22Cl2N4O2/c20-15-2-1-13(9-16(15)21)10-18(27)25-8-7-24-6-4-22-19(24)17(25)12-23-5-3-14(26)11-23/h1-2,4,6,9,14,17,26H,3,5,7-8,10-12H2",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4643,schembl9044848,"2-(3,4-dichlorophenyl)-1-[8-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5h-imidazo[1,2-a]pyrazin-7-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ccnc2C1CN1CCCC1,44212821.0,,BBB+,"InChI=1S/C19H22Cl2N4O/c20-15-4-3-14(11-16(15)21)12-18(26)25-10-9-24-8-5-22-19(24)17(25)13-23-6-1-2-7-23/h3-5,8,11,17H,1-2,6-7,9-10,12-13H2",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4644,sb204484,"2-(3,4-dichlorophenyl)-1-[8-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5h-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ncnc2C1CN1CCCC1,44212824.0,,BBB+,"InChI=1S/C18H21Cl2N5O/c19-14-4-3-13(9-15(14)20)10-17(26)24-7-8-25-18(21-12-22-25)16(24)11-23-5-1-2-6-23/h3-4,9,12,16H,1-2,5-8,10-11H2",-1.0,R19|R27|R36|,training,,11,159
+B3DB_classification_4655,sb204454,"8-[2-(3,4-dichlorophenyl)acetyl]-7-(pyrrolidin-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione",O=C1NC(=O)C2(CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C(CN3CCCC3)C2)N1,74990425.0,,BBB-,"InChI=1S/C20H24Cl2N4O3/c21-15-4-3-13(9-16(15)22)10-17(27)26-8-5-20(18(28)23-19(29)24-20)11-14(26)12-25-6-1-2-7-25/h3-4,9,14H,1-2,5-8,10-12H2,(H2,23,24,28,29)",-1.0,R19|R19|R27|R27|R36|R36|,training,,11,159
+B3DB_classification_4676,brl53080,"2-(3,4-dichlorophenyl)-1-[(7r)-7-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4h-thieno[2,3-c]pyridin-6-yl]ethanone",O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccsc2[C@H]1CN1CCCC1,44310460.0,,BBB+,"InChI=1S/C20H22Cl2N2OS/c21-16-4-3-14(11-17(16)22)12-19(25)24-9-5-15-6-10-26-20(15)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2/t18-/m1/s1",-1.0,R28|R9|R24|,training,,11,159
+B3DB_classification_4679,sb204457,,O=C1NC(=O)[C@]2(CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H](CN3CCCC3)C2)N1,,,BBB-,"InChI=1S/C20H24Cl2N4O3/c21-15-4-3-13(9-16(15)22)10-17(27)26-8-5-20(18(28)23-19(29)24-20)11-14(26)12-25-6-1-2-7-25/h3-4,9,14H,1-2,5-8,10-12H2,(H2,23,24,28,29)/t14-,20-/m1/s1",-1.0,R28|R9|,training,,11,159
+B3DB_classification_5017,chembl420115,"2-(3,4-dichlorophenyl)-n-methyl-n-[(2r)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]acetamide",CC(C)[C@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1,14804466.0,,BBB+,"InChI=1S/C18H26Cl2N2O/c1-13(2)17(12-22-8-4-5-9-22)21(3)18(23)11-14-6-7-15(19)16(20)10-14/h6-7,10,13,17H,4-5,8-9,11-12H2,1-3H3/t17-/m0/s1",,R9|R24|,training,,11,159
+B3DB_classification_5027,u50488,"2-(3,4-dichlorophenyl)-n-methyl-n-[(1s,2r)-2-pyrrolidin-1-ylcyclohexyl]acetamide",CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1,9847317.0,,BBB+,"InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18+/m0/s1",,R9|R27|,training,,11,159
+B3DB_classification_5144,lofexidine,"2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1h-imidazole",CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,30668.0,,BBB+,"InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)",,R14|R23|R37|,training,,11,159
+B3DB_classification_5441,brimonidine,"5-bromo-n-(4,5-dihydro-1h-imidazol-2-yl)quinoxalin-6-amine",Brc1c(NC2=NCCN2)ccc2nccnc12,2435.0,,BBB+,"InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)",,R15|,training,,11,159
+B3DB_classification_5561,tolazoline,"2-benzyl-4,5-dihydro-1h-imidazole",c1ccc(CC2=NCCN2)cc1,5504.0,,BBB+,"InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)",,R15|R27|,training,,11,159
+B3DB_classification_5562,naphazoline,"2-(naphthalen-1-ylmethyl)-4,5-dihydro-1h-imidazole",c1ccc2c(CC3=NCCN3)cccc2c1,4436.0,,BBB-,"InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)",,R15|R23|,training,,11,159
+B3DB_classification_5573,bisantrene hydrochloride,"n-[(z)-[10-[(z)-(4,5-dihydro-1h-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1h-imidazol-2-amine",C(=N\NC1=NCCN1)\c1c2ccccc2c(/C=N\NC2=NCCN2)c2ccccc12,5351322.0,,BBB-,"InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)/b27-13-,28-14-",,R23|,training,,11,159
+B3DB_classification_5843,oxymetazoline,"6-tert-butyl-3-(4,5-dihydro-1h-imidazol-2-ylmethyl)-2,4-dimethylphenol",Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,4636.0,,BBB-,"InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)",,R23|,training,,11,159
+B3DB_classification_5844,xylometazoline,"2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1h-imidazole",Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,5709.0,,BBB-,"InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)",,R23|,training,,11,159
+B3DB_classification_5851,phentolamine,"3-[n-(4,5-dihydro-1h-imidazol-2-ylmethyl)-4-methylanilino]phenol",Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,5775.0,,BBB-,"InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)",,R23|,training,,11,159
+B3DB_classification_5877,tizanidine,"5-chloro-n-(4,5-dihydro-1h-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine",Clc1ccc2nsnc2c1NC1=NCCN1,5487.0,,BBB+,"InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)",,R23|,training,,11,159
+B3DB_classification_6014,,,CC(=O)N1CCN(C(=O)Cc2ccc([S@+](C)[O-])cc2)[C@@H](CN2CC[C@H](O)C2)C1,,,BBB-,"InChI=1S/C20H29N3O4S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(6-4-16)28(2)27/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18-,28-/m0/s1",,R24|,training,,11,159
+B3DB_classification_6096,(r)-amixetrine,1-[(2r)-2-(3-methylbutoxy)-2-phenylethyl]pyrrolidine,CC(C)CCO[C@@H](CN1CCCC1)c1ccccc1,76962710.0,,BBB+,"InChI=1S/C17H27NO/c1-15(2)10-13-19-17(14-18-11-6-7-12-18)16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3/t17-/m0/s1",,R24|R27|R30|,training,,11,159
+B3DB_classification_6231,pyrovalerone,(2r)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one,CCC[C@H](C(=O)c1ccc(C)cc1)N1CCCC1,11425104.0,,BBB+,"InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3/t15-/m1/s1",,R24|R27|R30|,training,,11,159
+B3DB_classification_6337,schembl2473545,"n-[(1r)-2-[(3r)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-n-methyl-2,2-diphenylacetamide",CN(C(=O)C(c1ccccc1)c1ccccc1)[C@@H](CN1CC[C@@H](O)C1)c1ccccc1,15818935.0,,BBB+,"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/t24-,25+/m1/s1",,R24|,training,,11,159
+B3DB_classification_6338,schembl6624015,"2-(3,4-dichlorophenyl)-n-methyl-n-[(5s,7s,8s)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide",CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC[C@]2(CCCO2)C[C@@H]1N1CCCC1,13298438.0,,BBB+,"InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22+/m0/s1",,R24|,training,,11,159
+B3DB_classification_6339,2-(2-aminophenyl)-n-[(1r)-2-[(3s)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-n-methylacetamide,2-(2-aminophenyl)-n-[(1r)-2-[(3s)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-n-methylacetamide,CN(C(=O)Cc1ccccc1N)[C@@H](CN1CC[C@H](O)C1)c1ccccc1,9865169.0,,BBB-,"InChI=1S/C21H27N3O2/c1-23(21(26)13-17-9-5-6-10-19(17)22)20(16-7-3-2-4-8-16)15-24-12-11-18(25)14-24/h2-10,18,20,25H,11-15,22H2,1H3/t18-,20-/m0/s1",,R24|,training,,11,159
+B3DB_classification_6977,bepridil,n-benzyl-n-[(2r)-3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline,CC(C)COC[C@@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1,16048570.0,,BBB-,"InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m1/s1",,R27|R30|,training,,11,159
+B3DB_classification_6978,,,CC(C)COC[C@@H](CN1CCCC1)N(Cc1ccccc1)c1ccccc1,,,BBB+,"InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(18-25-15-9-10-16-25)26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m1/s1",,R27|,training,,11,159
+B3DB_classification_7052,eclanamine,"n-(3,4-dichlorophenyl)-n-[(1s,2r)-2-(dimethylamino)cyclopentyl]propanamide",CCC(=O)N(c1ccc(Cl)c(Cl)c1)[C@H]1CCC[C@H]1N(C)C,70687287.0,,BBB+,"InChI=1S/C16H22Cl2N2O/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3/h8-10,14-15H,4-7H2,1-3H3/t14-,15+/m1/s1",,R27|R30|,training,,11,159
+B3DB_classification_7249,asimadoline,"n-[(1r)-2-[(3s)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-n-methyl-2,2-diphenylacetamide",CN(C(=O)C(c1ccccc1)c1ccccc1)[C@@H](CN1CC[C@H](O)C1)c1ccccc1,9868413.0,,BBB+,"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/t24-,25-/m0/s1",,R27|R30|,training,,11,159
+B3DB_classification_7251,pdsp1_001740,"2-(3,4-dichlorophenyl)-n-methyl-n-[(5r,7r,8s)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide",CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC[C@@]2(CCCO2)C[C@H]1N1CCCC1,24175362.0,,BBB+,"InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20+,22-/m0/s1",,R27|R30|,training,,11,159
+B3DB_classification_7454,moxonidine,"4-chloro-n-(4,5-dihydro-1h-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine",COc1nc(C)nc(Cl)c1NC1=NCCN1,4810.0,,BBB+,"InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)",,R27|,training,,11,159
+B3DB_classification_7722,pd117302,2-(1-benzothiophen-4-yl)-n-methyl-n-(2-pyrrolidin-1-ylcyclohexyl)acetamide,CN(C(=O)Cc1cccc2sccc12)C1CCCCC1N1CCCC1,10316246.0,,BBB+,"InChI=1S/C21H28N2OS/c1-22(18-8-2-3-9-19(18)23-12-4-5-13-23)21(24)15-16-7-6-10-20-17(16)11-14-25-20/h6-7,10-11,14,18-19H,2-5,8-9,12-13,15H2,1H3",,R29|,training,,11,159
+B3DB_classification_7737,vidarabine,1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone,COc1cccc(CC(=O)N2CCN(C(C)=O)CC2CN2CCC(O)C2)c1,74990493.0,,BBB-,"InChI=1S/C20H29N3O4/c1-15(24)22-8-9-23(17(13-22)12-21-7-6-18(25)14-21)20(26)11-16-4-3-5-19(10-16)27-2/h3-5,10,17-18,25H,6-9,11-14H2,1-2H3",,R36|,training,,11,159
+B3DB_classification_7803,antazoline,"n-benzyl-n-(4,5-dihydro-1h-imidazol-2-ylmethyl)aniline",c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,2200.0,,BBB-,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",,R14|R23|R50|,training,,11,159
+B3DB_classification_18,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,-1.82,BBB-,"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,,12,18
+B3DB_classification_20,bis-hydroxylated-l-663581,,CN1Cc2c(-c3noc(C(C)(CO)CO)n3)ncn2-c2cccc(Cl)c2C1=O,,-1.82,BBB-,"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,,12,18
+B3DB_classification_21,,,CN1Cc2c(-c3noc(C(C)(O)O)n3)ncn2-c2cccc(Cl)c2C1=O,,-1.82,BBB-,"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,,12,18
+B3DB_classification_22,,,CN1Cc2c(-c3noc([C@](C)(O)CO)n3)ncn2-c2cccc(Cl)c2C1=O,,-1.82,BBB-,"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,,12,18
+B3DB_classification_67,"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,-1.34,BBB-,"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,,12,18
+B3DB_classification_345,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,-0.3,BBB+,"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,,12,18
+B3DB_classification_348,,,CC(C)c1nc(-c2ncn3c2CNC(=O)c2c(Cl)cccc2-3)no1,,-0.3,BBB+,"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,,12,18
+B3DB_classification_353,78755-81-4,"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,-0.3,BBB+,"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,12,18
+B3DB_classification_380,99632-94-7,"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,-0.25,BBB+,"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,,12,18
+B3DB_classification_449,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,-0.14,BBB+,"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,,12,18
+B3DB_classification_473,-,,CC(F)OC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,,-0.1,BBB+,"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,,12,18
+B3DB_classification_484,84379-13-5,"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,-0.09,BBB+,"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,,12,18
+B3DB_classification_485,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,-0.09,BBB+,"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,,12,18
+B3DB_classification_486,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,-0.09,BBB+,"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,,12,18
+B3DB_classification_2785,chembl2261922,"tert-butyl (7s)-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)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2,76323037.0,,BBB+,"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/t14-/m0/s1",-1.0,R13|,training,,12,18
+B3DB_classification_3537,,,C[C@H](F)OC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,,,BBB+,"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/t8-/m1/s1",-1.0,R13|,training,,12,18
+B3DB_classification_4672,bis-hydroxylated-l-663581,,CN1Cc2c(-c3noc(C(C)(CO)CO)n3)ncn2-c2ccccc2C1=O,,,BBB-,"InChI=1S/C18H19N5O4/c1-18(8-24,9-25)17-20-15(21-27-17)14-13-7-22(2)16(26)11-5-3-4-6-12(11)23(13)10-19-14/h3-6,10,24-25H,7-9H2,1-2H3",-1.0,R28|,training,,12,18
+B3DB_classification_5236,iomazenil,"ethyl 7-iodo-5-methyl-6-oxo-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate",CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2,10251042.0,,BBB+,"InChI=1S/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3",,R14|R23|,training,,12,18
+B3DB_classification_19,ritonavir,,CC(C)c1nc(CN(C)C(=O)N[C@@H](C)C(=O)C[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1,,-1.82,BBB-,"InChI=1S/C36H45N5O5S2/c1-24(2)34-39-29(22-47-34)20-41(4)35(44)38-25(3)32(42)17-28(15-26-11-7-5-8-12-26)18-33(43)31(16-27-13-9-6-10-14-27)40-36(45)46-21-30-19-37-23-48-30/h5-14,19,22-25,28,31,33,43H,15-18,20-21H2,1-4H3,(H,38,44)(H,40,45)/t25-,28+,31-,33-/m0/s1",,R18|R26|R27|,training,,13,5
+B3DB_classification_210,"n-[3-hydroxy-5-[[3-methyl-2-[[[methyl-[(2-propan-2-yl-4-thiazolyl)methyl]amino]-oxomethyl]amino]-1-oxobutyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid 5-thiazolylmethyl ester","1,3-thiazol-5-ylmethyl n-[3-hydroxy-5-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate",CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,5076.0,-0.7,BBB+,"InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)",,R25|,training,,13,5
+B3DB_classification_1280,ritonavir,"1,3-thiazol-5-ylmethyl n-[(2s,3s,5s)-3-hydroxy-5-[[(2s)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate",CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,392622.0,,BBB-,"InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1",-1.0,R1|R13|R6|R9|R27|R30|R34|,training,,13,5
+B3DB_classification_5642,"thiazol-5-ylmethyl (2r,5r)-5-((s)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-4-morpholinobutanamido)-1,6-diphenylhexan-2-ylcarbamate","1,3-thiazol-5-ylmethyl n-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate",CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1,24950485.0,,BBB-,"InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)",,R23|,training,,13,5
+B3DB_classification_6110,ritonavir,"1,3-thiazol-5-ylmethyl n-[(2r,3s,5r)-3-hydroxy-5-[[(2r)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate",CC(C)c1nc(CN(C)C(=O)N[C@@H](C(=O)N[C@H](Cc2ccccc2)C[C@H](O)[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,93535511.0,,BBB-,"InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32+,33-/m1/s1",,R24|R27|R30|,training,,13,5
+B3DB_classification_24,telmesteine,"3-ethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid",CCOC(=O)N1CSCC1C(=O)O,11615393.0,-1.72,BBB-,"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,,14,1
+B3DB_classification_26,quercetin,,O=C1c2c(O)cc(O)cc2CC(c2ccc(O)c(O)c2)C1O,,-1.7,BBB-,"InChI=1S/C16H14O6/c17-9-3-8-4-10(7-1-2-11(18)12(19)5-7)15(21)16(22)14(8)13(20)6-9/h1-3,5-6,10,15,17-21H,4H2",,R2|R2|R25|R46|,training,,15,1
+B3DB_classification_27,sucrose,"(2r,3r,4s,5s,6r)-2-[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,5988.0,-1.7,BBB-,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",,R47|,training,,16,112
+B3DB_classification_641,cyanidin 3-o-glucoside,,OC[C@H]1OC(OC2=C(c3ccc(O)c(O)c3)OC3C=C(O)C=C(O)C3=C2)[C@H](O)[C@@H](O)[C@@H]1O,,0.15,BBB+,"InChI=1S/C21H22O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,14,16-19,21-29H,7H2/t14?,16-,17-,18+,19-,21?/m1/s1",,R25|,training,,16,112
+B3DB_classification_642,cyanidin 3-o-glucoside,"(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,441667.0,0.15,BBB+,"InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1",,R20|,training,,16,112
+B3DB_classification_1626,netilmicin,"(2r,3r,4r,5r)-2-[(1s,2s,3r,4s,6r)-4-amino-3-[[(2s,3r)-3-amino-6-(aminomethyl)-3,4-dihydro-2h-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol",CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O,441306.0,,BBB-,"InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1",-1.0,R1|R6|R27|R30|,training,,16,112
+B3DB_classification_1903,gentamicin,"2-[4,6-diamino-3-[3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol",CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1,3467.0,,BBB-,"InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3",-1.0,R1|R23|R27|R30|,training,,16,112
+B3DB_classification_1906,isepamicin,"3-amino-n-[5-amino-4-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide",CNC1C(O)C(OC2C(NC(=O)C(O)CN)CC(N)C(OC3OC(CN)C(O)C(O)C3O)C2O)OCC1(C)O,3755.0,,BBB-,"InChI=1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)",-1.0,R1|R19|R27|R27|R30|,training,,16,112
+B3DB_classification_1936,sisomicin,"(2r,3r,4r,5r)-2-[(1s,2s,3r,4s,6r)-4,6-diamino-3-[[(2s,3r)-3-amino-6-(aminomethyl)-3,4-dihydro-2h-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol",CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O,36119.0,,BBB-,"InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1",-1.0,R1|R6|R27|R30|,training,,16,112
+B3DB_classification_1937,sr-05000001656,"(2r,3r,4s,5s,6s)-2-[[(2r,3s,4r,4ar,6r,7r,8as)-7-amino-6-[(1r,2r,3s,4r,6s)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol",CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@@H]2[C@@H]1O,6710735.0,,BBB-,"InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-,20-,21-/m1/s1",-1.0,R1|R27|R30|,training,,16,112
+B3DB_classification_2041,diosmin,"5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one",COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,5281613.0,,BBB-,"InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1",-1.0,R1|R6|R27|R30|,training,,16,112
+B3DB_classification_2321,dibekacin,"4-amino-2-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol",NCC1CCC(N)C(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1,3021.0,,BBB-,"InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2",-1.0,R1|R19|R27|R27|R30|,training,,16,112
+B3DB_classification_2322,kanamycin b,"5-amino-2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol",NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O,816.0,,BBB-,"InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2",-1.0,R1|R19|R27|R27|R30|,training,,16,112
+B3DB_classification_2323,"(2r,3s,4s,5r,6r)-2-(aminomethyl)-6-[(1r,2r,3s,4r,6s)-4,6-diamino-3-[(2s,3r,4s,5s,6r)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol","2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol",NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O,815.0,,BBB-,"InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2",-1.0,R1|R19|R19|R28|R14|R23|R27|R27|R30|R36|,training,,16,112
+B3DB_classification_2324,propikacin,"5-amino-6-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,3-dihydroxypropan-2-ylamino)-2-hydroxycyclohexyl]oxy-2-(aminomethyl)oxane-3,4-diol",NCC1OC(OC2C(N)CC(NC(CO)CO)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O,68557.0,,BBB-,"InChI=1S/C21H43N5O12/c22-2-9-14(31)15(32)12(25)20(35-9)37-18-7(23)1-8(26-6(3-27)4-28)19(17(18)34)38-21-16(33)11(24)13(30)10(5-29)36-21/h6-21,26-34H,1-5,22-25H2",-1.0,R1|R19|R27|R27|R30|,training,,16,112
+B3DB_classification_2325,butikacin,"2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(4-amino-2-hydroxybutyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxane-3,4,5-triol",NCCC(O)CNC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O,65487.0,,BBB-,"InChI=1S/C22H45N5O12/c23-2-1-7(29)5-27-9-3-8(25)19(38-22-17(34)16(33)14(31)10(4-24)36-22)18(35)20(9)39-21-15(32)12(26)13(30)11(6-28)37-21/h7-22,27-35H,1-6,23-26H2",-1.0,R1|R19|R27|R27|R30|,training,,16,112
+B3DB_classification_2328,arbekacin,"(2s)-4-amino-n-[(1r,2s,3s,4r,5s)-5-amino-4-[(2r,3r,6s)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2s,3r,4s,5s,6r)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide",NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,68682.0,,BBB-,"InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1",-1.0,R1|R6|R27|R30|,training,,16,112
+B3DB_classification_2331,neomycin,"(2r,3s,4r,5r,6r)-5-amino-2-(aminomethyl)-6-[(1r,2r,3s,4r,6s)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol",NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,72392.0,,BBB-,"InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1",-1.0,R1|R6|R27|R30|,training,,16,112
+B3DB_classification_2332,tobramycin,"(2s,3r,4s,5s,6r)-4-amino-2-[(1s,2s,3r,4s,6r)-4,6-diamino-3-[(2r,3r,5s,6r)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol",NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O,36294.0,,BBB-,"InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1",-1.0,R1|R15|R27|R30|,training,,16,112
+B3DB_classification_2509,isoquercitrin,"2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,5280804.0,,BBB-,"InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1",-1.0,R1|R27|R30|,training,,16,112
+B3DB_classification_2549,salicin,"(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol",OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,439503.0,,BBB+,"InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1",-1.0,R1|R6|R27|R30|,training,,16,112
+B3DB_classification_3092,,,CCN[C@H]1C[C@H](N)[C@H](O[C@H]2OC(CN)=CC[C@@H]2N)[C@H](O)[C@H]1O[C@@H]1OCC(C)(O)[C@@H](NC)[C@@H]1O,,,BBB-,"InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21?/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3288,,,CN[C@@H](C)[C@@H]1CC[C@H](N)[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3OCC(C)(O)[C@@H](NC)[C@@H]3O)[C@@H](N)C[C@@H]2N)O1,,,BBB-,"InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3290,,,CN[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@@H]2O)O[C@H]2C[C@H](N)[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](N)C[C@@H]3N)O[C@H]2[C@H]1O,,,BBB-,"InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3299,,,CN[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](CN)CC[C@@H]3N)[C@@H](N)C[C@@H]2N)OCC1(C)O,,,BBB-,"InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19?/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3300,,,CN[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3OC(CN)=CC[C@@H]3N)[C@@H](N)C[C@@H]2N)OCC1(C)O,,,BBB-,"InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18-,19?/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3301,,,CN[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](N)C[C@@H]2NC(=O)[C@@H](O)CN)OCC1(C)O,,,BBB-,"InChI=1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)/t7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17-,18-,20-,21-,22?/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3422,,,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1O,,,BBB-,"InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19-,21+,22+,23-,24-,25-,26-,27-,28+/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3675,,,NCC[C@H](O)C(=O)N[C@H]1C[C@H](N)[C@H](O[C@@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](N)[C@@H]1O,,,BBB-,"InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7-,8-,9-,10-,11-,12+,13+,14-,15-,16-,17-,18-,19-,21+,22-/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3676,,,NCC[C@H](O)C(=O)N[C@H]1C[C@H](N)[C@H](O[C@@H]2O[C@H](CN)CC[C@@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](N)[C@@H]1O,,,BBB-,"InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9-,10-,11-,12-,13-,14-,15+,16-,17-,18-,19-,21-,22+/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3677,,,NCC[C@H](O)CN[C@H]1C[C@H](N)[C@H](O[C@@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](N)[C@@H]1O,,,BBB-,"InChI=1S/C22H45N5O12/c23-2-1-7(29)5-27-9-3-8(25)19(38-22-17(34)16(33)14(31)10(4-24)36-22)18(35)20(9)39-21-15(32)12(26)13(30)11(6-28)37-21/h7-22,27-35H,1-6,23-26H2/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21+,22-/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3682,,,NC[C@@H]1CC[C@H](N)[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](N)[C@@H]3O)[C@@H](N)C[C@@H]2N)O1,,,BBB-,"InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18+/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3683,,,NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4O[C@@H](CN)[C@@H](O)[C@@H](O)[C@@H]4N)[C@@H]3O)[C@@H](O)[C@@H](N)C[C@@H]2N)[C@@H](N)[C@H](O)[C@@H]1O,,,BBB-,"InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6-,7-,8-,9?,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20-,21-,22-,23-/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3684,,,NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@@H]2N)[C@@H](N)[C@H](O)[C@@H]1O,,,BBB-,"InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3685,,,NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](N)[C@@H]3O)[C@@H](N)C[C@@H]2N)[C@@H](O)[C@@H](O)[C@@H]1O,,,BBB-,"InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17+,18-/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3686,,,NC[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](N)[C@@H]3O)[C@@H](N)C[C@@H]2N)[C@@H](N)C[C@@H]1O,,,BBB-,"InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18+/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3687,,,NC[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](N)[C@@H]3O)[C@@H](N)C[C@@H]2N)[C@@H](N)[C@H](O)[C@@H]1O,,,BBB-,"InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5-,6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17-,18+/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3688,,,NC[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](N)[C@@H]3O)[C@@H](NC(CO)CO)C[C@@H]2N)[C@@H](N)[C@H](O)[C@@H]1O,,,BBB-,"InChI=1S/C21H43N5O12/c22-2-9-14(31)15(32)12(25)20(35-9)37-18-7(23)1-8(26-6(3-27)4-28)19(17(18)34)38-21-16(33)11(24)13(30)10(5-29)36-21/h6-21,26-34H,1-5,22-25H2/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21+/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3783,"2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2s,3s,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one","2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2s,3s,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one",O=c1c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,51538331.0,,BBB-,"InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17-,18-,21-/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_3800,zinc2539624,"(2s,3s,4s,5s,6s)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol",OCc1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,40426983.0,,BBB+,"InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10+,11-,12-,13+/m0/s1",-1.0,R13|,training,,16,112
+B3DB_classification_4415,"4-amino-3-{[3-amino-6-(aminomethyl)-3,4-dihydro-2h-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl 3-deoxy-4-c-methyl-3-(methylamino)pentopyranoside","2-[4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2h-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol",CCNC1CC(N)C(OC2OC(CN)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O,4460.0,,BBB-,"InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3",-1.0,R19|R27|,training,,16,112
+B3DB_classification_4485,sisomicin,"2-[4,6-diamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2h-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol",CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O,5224.0,,BBB-,"InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3",-1.0,R19|R27|,training,,16,112
+B3DB_classification_4486,gentamicinc1a,"2-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol",CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)CCC3N)C2O)OCC1(C)O,582362.0,,BBB-,"InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3",-1.0,R19|R27|,training,,16,112
+B3DB_classification_4489,37321-09-8,"5-amino-2-[[7-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol",CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N)CC(N)C(O)C3O)OC2C1O,439519.0,,BBB-,"InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3",-1.0,R19|R27|,training,,16,112
+B3DB_classification_4558,diosmin,"5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one",COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O,5353588.0,,BBB-,"InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3",-1.0,R19|R14|R23|R27|,training,,16,112
+B3DB_classification_4621,neomycinbas2ethylbutyrate (framycetin),"5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol",NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O,4454.0,,BBB-,"InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2",-1.0,R19|R23|R27|,training,,16,112
+B3DB_classification_4622,"5-amino-2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,4-diol","5-amino-2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,4-diol",NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)C(O)C1O,413349.0,,BBB-,"InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2",-1.0,R19|R27|,training,,16,112
+B3DB_classification_4623,tenebrimycin,"4-amino-2-[4,6-diamino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol",NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O,5496.0,,BBB-,"InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2",-1.0,R19|R23|R27|,training,,16,112
+B3DB_classification_4624,arbekacin,"4-amino-n-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide",NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)CCC2N)C(O)C1OC1OC(CO)C(O)C(N)C1O,2226.0,,BBB-,"InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)",-1.0,R19|R23|R27|,training,,16,112
+B3DB_classification_4662,salicin,"2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol",OCc1ccccc1OC1OC(CO)C(O)C(O)C1O,5145.0,,BBB+,"InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2",-1.0,R19|R27|,training,,16,112
+B3DB_classification_4861,apramycin,"(2r,3r,4s,5s,6s)-2-[[(2r,3s,4r,4ar,6s,7r)-7-amino-6-[(1r,2r,3s,4r,6s)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol",CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)OC2C[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@@H]2[C@@H]1O,10098771.0,,BBB-,"InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8?,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1",,R6|,training,,16,112
+B3DB_classification_4862,gentamicin c,"(2r,3s,4r,5r)-2-[(1s,2r,3r,4s,6r)-4,6-diamino-3-[(2r,3r,6s)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol",CN[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O,3084091.0,,BBB-,"InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12+,13-,14+,15-,16+,17+,18+,19-/m0/s1",,R6|,training,,16,112
+B3DB_classification_4865,isepamycin,"3-amino-n-[(1s,2s,3s,4r,5s)-5-amino-4-[(3r,4s,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(3r,4s,5r)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide",CN[C@H]1[C@@H](O)C(O[C@@H]2[C@@H](O)[C@H](OC3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@@H]2NC(=O)C(O)CN)OC[C@]1(C)O,9939625.0,,BBB-,"InChI=1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)/t7-,8-,9?,10+,11+,12-,13+,14-,15+,16+,17-,18-,20?,21?,22-/m0/s1",,R6|,training,,16,112
+B3DB_classification_4982,butikacin,"(2r,3r,4s,5s,6r)-2-[(1r,2s,3s,4r,6s)-6-amino-3-[(2s,3r,4s,5s,6r)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[[(2r)-4-amino-2-hydroxybutyl]amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxane-3,4,5-triol",NCC[C@@H](O)CN[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,10393252.0,,BBB-,"InChI=1S/C22H45N5O12/c23-2-1-7(29)5-27-9-3-8(25)19(38-22-17(34)16(33)14(31)10(4-24)36-22)18(35)20(9)39-21-15(32)12(26)13(30)11(6-28)37-21/h7-22,27-35H,1-6,23-26H2/t7-,8+,9-,10-,11-,12+,13-,14-,15-,16+,17-,18+,19-,20+,21-,22-/m1/s1",,R6|,training,,16,112
+B3DB_classification_4983,amikacin,"(2s)-4-amino-n-[(1r,2s,3s,4r,5s)-5-amino-2-[(3r,4s,5s,6r)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3r,4s,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide",NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](OC2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,9960048.0,,BBB-,"InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21?,22?/m0/s1",,R6|,training,,16,112
+B3DB_classification_4984,dibekacin,"(2s,3r,4s,5s,6r)-4-amino-2-[(1s,2s,3r,4s,6r)-4,6-diamino-3-[(2r,3r,6s)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol",NC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)O1,470999.0,,BBB-,"InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1",,R6|,training,,16,112
+B3DB_classification_4985,framycetin,"(2r,3s,4r,5r,6r)-5-amino-2-(aminomethyl)-6-[(1r,2r,3s,4r,6s)-4,6-diamino-2-[(2r,3s,4r,5s)-4-[(2r,3r,4r,5s,6s)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol",NC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O,10348829.0,,BBB-,"InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9+,10-,11-,12+,13-,14-,15-,16-,17+,18-,19+,20-,21-,22-,23-/m1/s1",,R6|,training,,16,112
+B3DB_classification_4986,tobramycin,"(2s,3r,4s,5s,6r)-4-amino-2-[(2s,3r,4s,6r)-4,6-diamino-3-[(2r,3r,5s,6r)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol",NC[C@H]1O[C@H](O[C@H]2[C@H](O)C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O,9804613.0,,BBB-,"InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16?,17+,18+/m0/s1",,R6|,training,,16,112
+B3DB_classification_4987,kanamycin,"(2r,3s,4s,5r,6r)-2-(aminomethyl)-6-[(1r,2r,3s,4r,6s)-4,6-diamino-3-[(3r,4s,5s,6r)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol",NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OC3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,9893710.0,,BBB-,"InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17?,18-/m1/s1",,R6|,training,,16,112
+B3DB_classification_4988,bekanamycin,"(2r,3s,4r,5r,6r)-5-amino-2-(aminomethyl)-6-[(1r,2s,3s,4r,6s)-4,6-diamino-3-[(2s,3r,4s,5s,6r)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol",NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,439318.0,,BBB-,"InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1",,R6|,training,,16,112
+B3DB_classification_4989,propikacin,"(2r,3s,4r,5r,6r)-5-amino-6-[(1r,2s,3s,4r,6s)-6-amino-3-[(2s,3r,4s,5s,6r)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1,3-dihydroxypropan-2-ylamino)-2-hydroxycyclohexyl]oxy-2-(aminomethyl)oxane-3,4-diol",NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(CO)CO)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,9872451.0,,BBB-,"InChI=1S/C21H43N5O12/c22-2-9-14(31)15(32)12(25)20(35-9)37-18-7(23)1-8(26-6(3-27)4-28)19(17(18)34)38-21-16(33)11(24)13(30)10(5-29)36-21/h6-21,26-34H,1-5,22-25H2/t7-,8+,9+,10+,11-,12+,13+,14+,15+,16+,17-,18+,19-,20+,21+/m0/s1",,R6|,training,,16,112
+B3DB_classification_5049,kanamycin,,NC[C@H]1O[C@H](O[C@H]2C(O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,,,BBB-,"InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14?,15+,16-,17-,18-/m1/s1",,R9|,training,,16,112
+B3DB_classification_5362,d-2-galactosamine,"3-amino-6-(hydroxymethyl)oxane-2,4,5-triol",NC1C(O)OC(CO)C(O)C1O,739.0,,BBB-,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2",,R14|R23|,training,,16,112
+B3DB_classification_5363,catenulin,"5-amino-2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol",NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O,4689.0,,BBB-,"InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2",,R14|R23|,training,,16,112
+B3DB_classification_5370,framycetin,"(2r,3s,4r,5r,6r)-5-amino-2-(aminomethyl)-6-[(1r,2r,3s,4r,6s)-4,6-diamino-2-[(2s,3r,4s,5r)-4-[(2r,3r,4r,5s,6s)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol",NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O,8378.0,,BBB-,"InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1",,R14|,training,,16,112
+B3DB_classification_5387,lactulose,"1,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one",O=C(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,3278275.0,,BBB-,"InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h5-15,17-21H,1-3H2",,R14|,training,,16,112
+B3DB_classification_5433,lactitol,"4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol",OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,3871.0,,BBB-,"InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2",,R14|,training,,16,112
+B3DB_classification_5733,netilmicin,"2-[4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2h-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-3-methyl-4-(methylamino)oxane-3,5-diol",CCNC1CC(N)C(OC2OC(CN)=CCC2N)C(O)C1OC1OCC(O)C(NC)C1(C)O,78421819.0,,BBB-,"InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3",,R23|,training,,16,112
+B3DB_classification_5962,lactulose,"2-[4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O,3872.0,,BBB-,"InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2",,R23|,training,,16,112
+B3DB_classification_6260,,,CCN[C@@H]1C[C@@H](N)[C@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@@H]1O[C@@H]1OC[C@@](C)(O)[C@@H](NC)[C@@H]1O,,,BBB-,"InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12-,13-,14+,15+,16+,17-,18+,19-,20+,21-/m1/s1",,R24|,training,,16,112
+B3DB_classification_6438,,,CN[C@@H]1[C@H](O[C@H]2O[C@@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@@H]2C[C@@H](N)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](N)C[C@H]3N)O[C@@H]2[C@H]1O,,,BBB-,"InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7+,8+,9-,10+,11-,12+,13-,14-,15+,16+,17+,18-,19+,20-,21+/m0/s1",,R24|,training,,16,112
+B3DB_classification_6441,,,CN[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@H](N)C[C@H]2NC(=O)[C@@H](O)CN)OC[C@]1(C)O,,,BBB-,"InChI=1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)/t7-,8-,9+,10+,11-,12+,13-,14+,15+,16+,17+,18+,20-,21-,22+/m1/s1",,R24|,training,,16,112
+B3DB_classification_6442,"(2s,3s,4s,5s)-2-[(1r,2r,3s,4r,6s)-4,6-diamino-3-[(2s,3s,6r)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol","(2s,3s,4s,5s)-2-[(1r,2r,3s,4r,6s)-4,6-diamino-3-[(2s,3s,6r)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol",CN[C@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](CN)CC[C@@H]3N)[C@H](N)C[C@@H]2N)OC[C@@]1(C)O,12799065.0,,BBB-,"InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m1/s1",,R24|,training,,16,112
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+B3DB_classification_7629,butikacin,,NCC[C@H](O)CN[C@H]1C[C@H](N)[C@@H](O[C@H]2O[C@@H](CN)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@H](N)[C@@H]1O,,,BBB-,"InChI=1S/C22H45N5O12/c23-2-1-7(29)5-27-9-3-8(25)19(38-22-17(34)16(33)14(31)10(4-24)36-22)18(35)20(9)39-21-15(32)12(26)13(30)11(6-28)37-21/h7-22,27-35H,1-6,23-26H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21+,22+/m0/s1",,R27|R30|,training,,16,112
+B3DB_classification_7630,,,NC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](N)[C@@H]3O)[C@@H](N)C[C@@H]2N)[C@@H](N)C[C@@H]1O,,,BBB-,"InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6-,7-,8-,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m0/s1",,R27|,training,,16,112
+B3DB_classification_7631,,,NC[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](OC[C@@H]4O[C@@H](CN)[C@@H](O)[C@@H](O)[C@@H]4N)[C@H]3O)[C@@H](O)[C@@H](N)C[C@@H]2N)[C@@H](N)[C@H](O)[C@@H]1O,,,BBB-,"InChI=1S/C24H48N6O13/c25-2-8-15(33)17(35)12(29)11(39-8)5-38-21-10(4-31)41-24(19(21)37)43-22-14(32)6(27)1-7(28)20(22)42-23-13(30)18(36)16(34)9(3-26)40-23/h6-24,31-37H,1-5,25-30H2/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15+,16+,17-,18-,19+,20-,21-,22+,23-,24-/m0/s1",,R27|,training,,16,112
+B3DB_classification_7632,neomycinbas2ethylbutyrate (framycetin),,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CN)[C@@H](O)[C@@H](O)[C@H]4N)[C@H]3O)[C@H](O)[C@H](N)C[C@@H]2N)[C@@H](N)[C@@H](O)[C@H]1O,,,BBB-,"InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7+,8-,9-,10+,11-,12-,13+,14-,15-,16+,17-,18-,19+,20+,21-,22+,23+/m1/s1",,R27|R30|,training,,16,112
+B3DB_classification_7633,dibekacin,,NC[C@H]1CC[C@H](N)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@H](N)[C@@H]3O)[C@@H](N)C[C@H]2N)O1,,,BBB-,"InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18-/m1/s1",,R27|R30|,training,,16,112
+B3DB_classification_7634,neamine (neomycin),,NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2N)[C@H](N)[C@H](O)[C@@H]1O,,,BBB-,"InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5+,6+,7-,8+,9-,10-,11-,12-/m0/s1",,R27|R30|,training,,16,112
+B3DB_classification_7635,kanamycin,,NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@H](N)[C@@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@H](O)[C@@H]1O,,,BBB-,"InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7-,8-,9-,10+,11-,12+,13+,14-,15+,16-,17+,18-/m0/s1",,R27|R30|,training,,16,112
+B3DB_classification_7636,propikacin,,NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@H](N)[C@@H]3O)[C@H](NC(CO)CO)C[C@H]2N)[C@H](N)[C@H](O)[C@@H]1O,,,BBB-,"InChI=1S/C21H43N5O12/c22-2-9-14(31)15(32)12(25)20(35-9)37-18-7(23)1-8(26-6(3-27)4-28)19(17(18)34)38-21-16(33)11(24)13(30)10(5-29)36-21/h6-21,26-34H,1-5,22-25H2/t7-,8-,9-,10+,11+,12-,13+,14-,15+,16+,17-,18+,19-,20+,21-/m1/s1",,R27|R30|,training,,16,112
+B3DB_classification_7637,tobramycin,,NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@H](N)[C@@H]3O)[C@@H](N)C[C@H]2N)[C@H](N)C[C@@H]1O,,,BBB-,"InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7-,8+,9-,10+,11+,12+,13+,14-,15+,16-,17+,18-/m1/s1",,R27|R30|,training,,16,112
+B3DB_classification_7638,bekanamycin,,NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@H](N)[C@@H]3O)[C@@H](N)C[C@H]2N)[C@H](N)[C@H](O)[C@@H]1O,,,BBB-,"InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6-,7+,8+,9-,10+,11-,12+,13+,14-,15+,16-,17+,18-/m1/s1",,R27|R30|,training,,16,112
+B3DB_classification_7701,,,OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](O[C@]3(CO)O[C@@H](CO)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,,,BBB-,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9+,10-,11-,12-,13-,14-,15-,16+,17-,18-/m0/s1",,R27|,training,,16,112
+B3DB_classification_7702,,,OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,,,BBB-,"InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7-,8-,9+,10-,11-,12-/m0/s1",,R27|,training,,16,112
+B3DB_classification_7705,ks-00000jxh,"(2r,3s,4r,5r,6s)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol",OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,21252322.0,,BBB+,"InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11-,12-,13-/m1/s1",,R27|R30|,training,,16,112
+B3DB_classification_29,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,BBB-,"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,,17,2
+B3DB_classification_424,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,BBB+,"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,,17,2
+B3DB_classification_33,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,BBB-,"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,,18,1
+B3DB_classification_34,l4,"disodium;[6-[5-acetamido-4,6-dihydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate",CC(=O)NC1C(O)OC(COS(=O)(=O)O)C(OC2OC(COS(=O)(=O)O)C(O)C(O)C2O)C1O,75212846.0,-1.54,BBB-,"InChI=1S/C14H25NO17S2/c1-4(16)15-7-9(18)12(6(30-13(7)21)3-29-34(25,26)27)32-14-11(20)10(19)8(17)5(31-14)2-28-33(22,23)24/h5-14,17-21H,2-3H2,1H3,(H,15,16)(H,22,23,24)(H,25,26,27)",,R11|,training,,19,1
+B3DB_classification_37,cube-2,,CC(C)CC(=O)c1ccc(OCCCCO)cc1O,,-1.52,BBB-,"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,,20,4
+B3DB_classification_38,cube-6,,CC(C)CC(=O)c1ccc(OCCCCOc2ccc(CCC(=O)O)c(O)c2)cc1O,,-1.52,BBB-,"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,,20,4
+B3DB_classification_39,cube-10,,CC(C)CC(=O)c1ccc(OCCCCOc2ccc3ccc(=O)oc3c2)cc1O,,-1.52,BBB-,"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,,20,4
+B3DB_classification_597,cube-8,,CCOc1cc(OCCCCOc2ccc(C(=O)CC(C)C)c(O)c2)ccc1CCC(=O)O,,0.08,BBB+,"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,,20,4
+B3DB_classification_41,amethopterin,"2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid",CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,4112.0,-1.52,BBB-,"InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)",,R12|R25|R35|R47|R40|R2|R2|R8|R21|R27|,training,,21,10
+B3DB_classification_45,methotrexate,"(2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid",CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,126941.0,-1.5,BBB-,"InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1",,R39|R43|R5|,training,,21,10
+B3DB_classification_2357,folic acid,(2s)-2-[[4-[(2-amino-4-oxo-3h-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1,135398658.0,,BBB+,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",-1.0,R1|R13|R6|R24|R27|R27|R30|R30|,training,,21,10
+B3DB_classification_3711,levoleucovorin,"(2s)-2-[[4-[[(6s)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid",Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,135398559.0,,BBB+,"InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1",-1.0,R13|,training,,21,10
+B3DB_classification_5053,calcium-folinate,"(2s)-2-[[4-[[(6r)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate",Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,135484651.0,,BBB+,"InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m1/s1",,R9|,training,,21,10
+B3DB_classification_5571,chembl306438,"2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid",C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,18350668.0,,BBB-,"InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)",,R23|,training,,21,10
+B3DB_classification_5866,raltitrexed,2-[[5-[methyl-[(2-methyl-4-oxo-3h-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid,Cc1nc2ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1,135450461.0,,BBB-,"InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)",,R23|,training,,21,10
+B3DB_classification_5916,pemetrexed,"2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid",Nc1nc2[nH]cc(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1,135469568.0,,BBB-,"InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)",,R23|,training,,21,10
+B3DB_classification_5917,tetrahydrofolic acid,"2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3h-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid",Nc1nc2c(c(=O)[nH]1)NC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2,135402046.0,,BBB-,"InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)",,R23|,training,,21,10
+B3DB_classification_6375,d-amethopterin,"(2r)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid",CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1,72440.0,,BBB-,"InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m1/s1",,R24|,training,,21,10
+B3DB_classification_42,rifampicin,,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C/C(C)=C\C=C\[C@@H](C)C(O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C,,-1.52,BBB-,"InChI=1S/C44H60N4O12/c1-22-12-11-13-23(2)36(51)25(4)37(52)26(5)41(59-28(7)49)24(3)30(57-10)14-19-58-44(8)43(56)34-32-33(38(53)27(6)42(34)60-44)40(55)35(46-31(50)20-22)29(39(32)54)21-45-48-17-15-47(9)16-18-48/h11-14,19,21,23-26,30,36-37,41,51-55H,15-18,20H2,1-10H3,(H,46,50)/b13-11+,19-14+,22-12-,45-21+/t23-,24-,25-,26+,30+,36?,37+,41-,44+/m1/s1",,R25|,training,,22,54
+B3DB_classification_1581,rifamide,"[(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-27-[2-(diethylamino)-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4,6433345.0,,BBB-,"InChI=1S/C43H58N2O13/c1-12-45(13-2)31(47)20-55-30-19-28-38(51)33-32(30)34-40(26(8)37(33)50)58-43(10,41(34)52)56-18-17-29(54-11)23(5)39(57-27(9)46)25(7)36(49)24(6)35(48)21(3)15-14-16-22(4)42(53)44-28/h14-19,21,23-25,29,35-36,39,48-51H,12-13,20H2,1-11H3,(H,44,53)/b15-14+,18-17+,22-16-/t21-,23+,24+,25+,29-,35-,36+,39+,43-/m0/s1",-1.0,R1|R27|R30|,training,,22,54
+B3DB_classification_1588,rifametane,,CCN(CC)C(C)=NN=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,,,BBB-,"InChI=1S/C44H60N4O12/c1-13-48(14-2)27(9)47-45-20-29-34-39(54)32-31(38(29)53)33-41(26(8)37(32)52)60-44(11,42(33)55)58-19-18-30(57-12)23(5)40(59-28(10)49)25(7)36(51)24(6)35(50)21(3)16-15-17-22(4)43(56)46-34/h15-21,23-25,30,35-36,40,50-54H,13-14H2,1-12H3,(H,46,56)",-1.0,R1|R19|R27|R27|R30|,training,,22,54
+B3DB_classification_1607,rifamexil,"[(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-28-(diethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate",CCN(CC)c1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N1)O4,6473882.0,,BBB-,"InChI=1S/C42H55N3O11S/c1-12-45(13-2)41-44-30-27-28-34(49)24(8)37-29(27)39(51)42(10,56-37)54-18-17-26(53-11)21(5)36(55-25(9)46)23(7)33(48)22(6)32(47)19(3)15-14-16-20(4)40(52)43-31(35(28)50)38(30)57-41/h14-19,21-23,26,32-33,36,47-50H,12-13H2,1-11H3,(H,43,52)/b15-14+,18-17+,20-16-/t19-,21+,22+,23+,26-,32-,33+,36+,42-/m0/s1",-1.0,R1|R27|R30|,training,,22,54
+B3DB_classification_1981,rifampin (rifampicin),"[2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,135512673.0,,BBB-,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)",-1.0,R1|R1|R19|R14|R27|R27|R27|R30|R30|,training,,22,54
+B3DB_classification_2010,rifapentine,"[(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-26-[(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,135968625.0,,BBB-,"InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23?/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1",-1.0,R1|R27|R30|,training,,22,54
+B3DB_classification_2011,rifabutin,"[(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate",CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,135398743.0,,BBB-,"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,48,52-55H,16-19,21H2,1-11H3/b13-12+,20-15+,24-14-,47-36?/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1",-1.0,R1|R15|R27|R30|,training,,22,54
+B3DB_classification_2012,rifaximin,"[(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate",CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,6436173.0,,BBB-,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1",-1.0,R1|R27|R30|,training,,22,54
+B3DB_classification_2013,rifamycin,"[(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,6324616.0,,BBB-,"InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1",-1.0,R1|R27|R30|,training,,22,54
+B3DB_classification_3061,,,CCN(CC)/C(C)=N/N=C/c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(O/C=C/[C@H](OC)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4,,,BBB-,"InChI=1S/C44H60N4O12/c1-13-48(14-2)27(9)47-45-20-29-34-39(54)32-31(38(29)53)33-41(26(8)37(32)52)60-44(11,42(33)55)58-19-18-30(57-12)23(5)40(59-28(10)49)25(7)36(51)24(6)35(50)21(3)16-15-17-22(4)43(56)46-34/h15-21,23-25,30,35-36,40,50-54H,13-14H2,1-12H3,(H,46,56)/b16-15+,19-18+,22-17-,45-20+,47-27+/t21-,23-,24-,25-,30-,35-,36-,40+,44?/m0/s1",-1.0,R13|,training,,22,54
+B3DB_classification_3062,,,CCN(CC)/C(C)=N\N=C\c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(O/C=C/[C@H](OC)C(C)[C@@H](OC(C)=O)C(C)C(O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(\C)C(=O)N2)O4,,,BBB-,"InChI=1S/C44H60N4O12/c1-13-48(14-2)27(9)47-45-20-29-34-39(54)32-31(38(29)53)33-41(26(8)37(32)52)60-44(11,42(33)55)58-19-18-30(57-12)23(5)40(59-28(10)49)25(7)36(51)24(6)35(50)21(3)16-15-17-22(4)43(56)46-34/h15-21,23-25,30,35-36,40,50-54H,13-14H2,1-12H3,(H,46,56)/b16-15-,19-18+,22-17-,45-20+,47-27-/t21-,23?,24-,25?,30-,35-,36?,40+,44?/m0/s1",-1.0,R13|,training,,22,54
+B3DB_classification_3065,,,CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)C(C)(O/C=C/[C@H](OC)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4,,,BBB-,"InChI=1S/C43H58N2O13/c1-12-45(13-2)31(47)20-55-30-19-28-38(51)33-32(30)34-40(26(8)37(33)50)58-43(10,41(34)52)56-18-17-29(54-11)23(5)39(57-27(9)46)25(7)36(49)24(6)35(48)21(3)15-14-16-22(4)42(53)44-28/h14-19,21,23-25,29,35-36,39,48-51H,12-13,20H2,1-11H3,(H,44,53)/b15-14+,18-17+,22-16-/t21-,23-,24-,25-,29-,35-,36-,39+,43?/m0/s1",-1.0,R13|,training,,22,54
+B3DB_classification_3077,,,CCN(CC)c1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)C(C)(O/C=C/[C@H](OC)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N1)O4,,,BBB-,"InChI=1S/C42H55N3O11S/c1-12-45(13-2)41-44-30-27-28-34(49)24(8)37-29(27)39(51)42(10,56-37)54-18-17-26(53-11)21(5)36(55-25(9)46)23(7)33(48)22(6)32(47)19(3)15-14-16-20(4)40(52)43-31(35(28)50)38(30)57-41/h14-19,21-23,26,32-33,36,47-50H,12-13H2,1-11H3,(H,43,52)/b15-14+,18-17+,20-16-/t19-,21-,22-,23-,26-,32-,33-,36+,42?/m0/s1",-1.0,R13|,training,,22,54
+B3DB_classification_3385,,,CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C,,,BBB-,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13+,44-20+/t21-,23-,24-,25-,29-,34-,35-,39+,43?/m0/s1",-1.0,R13|,training,,22,54
+B3DB_classification_3386,,,CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C,,,BBB-,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23-,24-,25-,29-,34-,35-,39+,43?/m0/s1",-1.0,R13|,training,,22,54
+B3DB_classification_3387,,,CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C,,,BBB-,"InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26-,27-,28-,33-,38-,39-,43+,47?/m0/s1",-1.0,R13|,training,,22,54
+B3DB_classification_3388,,,CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C,,,BBB-,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22-,23-,24-,27-,35-,36-,39+,43?/m0/s1",-1.0,R13|,training,,22,54
+B3DB_classification_3389,,,CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C,,,BBB-,"InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12+/t16-,18-,19-,20-,25-,29-,30-,33+,37?/m0/s1",-1.0,R13|,training,,22,54
+B3DB_classification_3390,,,CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C,,,BBB-,"InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18-,19-,20-,25-,29-,30-,33+,37?/m0/s1",-1.0,R13|,training,,22,54
+B3DB_classification_3391,,,CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C)CC2)C(=C4O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C,,,BBB-,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23-,24-,25-,29-,34-,35-,39+,43?/m0/s1",-1.0,R13|,training,,22,54
+B3DB_classification_3392,,,CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O,,,BBB-,"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25-,26-,27-,30-,37-,38-,41+,45?/m0/s1",-1.0,R13|,training,,22,54
+B3DB_classification_4403,rifamide,"[27-[2-(diethylamino)-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,280886.0,,BBB-,"InChI=1S/C43H58N2O13/c1-12-45(13-2)31(47)20-55-30-19-28-38(51)33-32(30)34-40(26(8)37(33)50)58-43(10,41(34)52)56-18-17-29(54-11)23(5)39(57-27(9)46)25(7)36(49)24(6)35(48)21(3)15-14-16-22(4)42(53)44-28/h14-19,21,23-25,29,35-36,39,48-51H,12-13,20H2,1-11H3,(H,44,53)",-1.0,R19|R6|R27|,training,,22,54
+B3DB_classification_4409,rifamexil,"[28-(diethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate",CCN(CC)c1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N1)O4,71326.0,,BBB-,"InChI=1S/C42H55N3O11S/c1-12-45(13-2)41-44-30-27-28-34(49)24(8)37-29(27)39(51)42(10,56-37)54-18-17-26(53-11)21(5)36(55-25(9)46)23(7)33(48)22(6)32(47)19(3)15-14-16-20(4)40(52)43-31(35(28)50)38(30)57-41/h14-19,21-23,26,32-33,36,47-50H,12-13H2,1-11H3,(H,43,52)",-1.0,R19|R27|,training,,22,54
+B3DB_classification_4518,rifapentine,"[26-[(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,135448133.0,,BBB-,"InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)",-1.0,R19|R14|R27|,training,,22,54
+B3DB_classification_4519,rifabutin,"[2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate",COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,136968143.0,,BBB-,"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,48,52-55H,16-19,21H2,1-11H3",-1.0,R19|R27|,training,,22,54
+B3DB_classification_4520,rifaximin,"(2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl) acetate",COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,53395233.0,,BBB-,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)",-1.0,R19|R14|R27|,training,,22,54
+B3DB_classification_4521,rifamycin,"(2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl) acetate",COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,60907.0,,BBB-,"InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)",-1.0,R19|R27|,training,,22,54
+B3DB_classification_4811,rifametane,,CCN(CC)/C(C)=N/N=C/c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(OC=C[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N2)O4,,,BBB-,"InChI=1S/C44H60N4O12/c1-13-48(14-2)27(9)47-45-20-29-34-39(54)32-31(38(29)53)33-41(26(8)37(32)52)60-44(11,42(33)55)58-19-18-30(57-12)23(5)40(59-28(10)49)25(7)36(51)24(6)35(50)21(3)16-15-17-22(4)43(56)46-34/h15-21,23-25,30,35-36,40,50-54H,13-14H2,1-12H3,(H,46,56)/b16-15?,19-18?,22-17?,45-20+,47-27+/t21-,23+,24+,25+,30-,35-,36+,40+,44-/m0/s1",,R6|,training,,22,54
+B3DB_classification_4816,rifamexil,"[(7s,11s,12r,13s,14r,15r,16r,17s,18s)-28-(diethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate",CCN(CC)c1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)[C@@](C)(OC=C[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N1)O4,456291.0,,BBB-,"InChI=1S/C42H55N3O11S/c1-12-45(13-2)41-44-30-27-28-34(49)24(8)37-29(27)39(51)42(10,56-37)54-18-17-26(53-11)21(5)36(55-25(9)46)23(7)33(48)22(6)32(47)19(3)15-14-16-20(4)40(52)43-31(35(28)50)38(30)57-41/h14-19,21-23,26,32-33,36,47-50H,12-13H2,1-11H3,(H,43,52)/t19-,21+,22+,23+,26-,32-,33+,36+,42-/m0/s1",,R6|,training,,22,54
+B3DB_classification_4896,rifampicin,"[(7s,11s,12r,13s,14r,15r,16r,17s,18s)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(z)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N\N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,135915642.0,,BBB-,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11?,19-14?,22-13?,44-20-/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",,R6|R6|,training,,22,54
+B3DB_classification_4897,rifapentine,"[(7s,11s,12r,13s,14r,15r,16r,17s,18s)-26-[(z)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N\N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,135887820.0,,BBB-,"InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12?,22-17?,25-14?,48-23-/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1",,R6|,training,,22,54
+B3DB_classification_4898,rifabutin,"[(7s,11s,12r,13s,14r,15r,16r,17s,18s)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate",CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,135458645.0,,BBB-,"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,48,52-55H,16-19,21H2,1-11H3/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1",,R6|,training,,22,54
+B3DB_classification_4899,rifaximin,"[(7s,11s,12r,13s,14r,15r,16r,17s,18s)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate",CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,72111.0,,BBB-,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1",,R6|,training,,22,54
+B3DB_classification_4900,rifamycin,"[(7s,11s,12r,13s,14r,15r,16r,17s,18s)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,23429.0,,BBB-,"InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1",,R6|,training,,22,54
+B3DB_classification_5295,rifabutin,"[(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate",CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,135398743.0,,BBB-,"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,52-55H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1",,R14|,training,,22,54
+B3DB_classification_5510,rifampin,"[(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(e)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,135550179.0,,BBB-,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",,R15|,training,,22,54
+B3DB_classification_5511,rifapentine,"[(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-26-[(e)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,135659016.0,,BBB-,"InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1",,R15|,training,,22,54
+B3DB_classification_5792,rifaximin,"[(9z,19z,21z)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate",COC1/C=C\OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,42608884.0,,BBB-,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11-,17-15-,21-13-",,R23|,training,,22,54
+B3DB_classification_6240,,,CCN(CC)/C(C)=N/N=C/c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)C(=O)N2)O4,,,BBB-,"InChI=1S/C44H60N4O12/c1-13-48(14-2)27(9)47-45-20-29-34-39(54)32-31(38(29)53)33-41(26(8)37(32)52)60-44(11,42(33)55)58-19-18-30(57-12)23(5)40(59-28(10)49)25(7)36(51)24(6)35(50)21(3)16-15-17-22(4)43(56)46-34/h15-21,23-25,30,35-36,40,50-54H,13-14H2,1-12H3,(H,46,56)/b16-15+,19-18+,22-17+,45-20+,47-27+/t21-,23+,24+,25-,30+,35-,36-,40+,44-/m0/s1",,R24|,training,,22,54
+B3DB_classification_6241,,,CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@](C)(O/C=C/[C@@H](OC)[C@H](C)[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C\C=C(\C)C(=O)N2)O4,,,BBB-,"InChI=1S/C43H58N2O13/c1-12-45(13-2)31(47)20-55-30-19-28-38(51)33-32(30)34-40(26(8)37(33)50)58-43(10,41(34)52)56-18-17-29(54-11)23(5)39(57-27(9)46)25(7)36(49)24(6)35(48)21(3)15-14-16-22(4)42(53)44-28/h14-19,21,23-25,29,35-36,39,48-51H,12-13,20H2,1-11H3,(H,44,53)/b15-14-,18-17+,22-16-/t21-,23-,24+,25+,29+,35+,36-,39+,43+/m0/s1",,R24|,training,,22,54
+B3DB_classification_6250,,,CCN(CC)c1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)[C@](C)(O/C=C/[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N1)O4,,,BBB-,"InChI=1S/C42H55N3O11S/c1-12-45(13-2)41-44-30-27-28-34(49)24(8)37-29(27)39(51)42(10,56-37)54-18-17-26(53-11)21(5)36(55-25(9)46)23(7)33(48)22(6)32(47)19(3)15-14-16-20(4)40(52)43-31(35(28)50)38(30)57-41/h14-19,21-23,26,32-33,36,47-50H,12-13H2,1-11H3,(H,43,52)/b15-14+,18-17+,20-16-/t19-,21+,22+,23-,26+,32+,33-,36+,42-/m1/s1",,R24|,training,,22,54
+B3DB_classification_6482,,,CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C,,,BBB-,"InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12-,22-17+,25-14-,48-23+/t24-,26-,27+,28+,33-,38+,39-,43-,47+/m1/s1",,R24|,training,,22,54
+B3DB_classification_6483,,,CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=C(NC3(CCN(CC(C)C)CC3)N2)[C@@H](NC(=O)/C(C)=C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,,,BBB-,"InChI=1S/C46H64N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,36-38,41,48-49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14+/t23-,25-,26-,27+,30-,36-,37-,38-,41-,45-/m1/s1",,R24|,training,,22,54
+B3DB_classification_6484,,,CO[C@@H]1/C=C\O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C/C=C/[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C,,,BBB-,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15-,21-13+/t20-,22-,23-,24+,27-,35+,36-,39+,43-/m1/s1",,R24|,training,,22,54
+B3DB_classification_6500,,,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C,,,BBB-,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11-,19-14+,22-13-,44-20+/t21-,23-,24+,25+,29+,34-,35-,39-,43+/m1/s1",,R24|,training,,22,54
+B3DB_classification_6501,,,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C,,,BBB-,"InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10-,14-13+,17-12-/t16-,18+,19+,20-,25-,29-,30-,33+,37-/m0/s1",,R24|,training,,22,54
+B3DB_classification_7133,rifamide,,CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(OC=C[C@H](OC)[C@@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N2)O4,,,BBB-,"InChI=1S/C43H58N2O13/c1-12-45(13-2)31(47)20-55-30-19-28-38(51)33-32(30)34-40(26(8)37(33)50)58-43(10,41(34)52)56-18-17-29(54-11)23(5)39(57-27(9)46)25(7)36(49)24(6)35(48)21(3)15-14-16-22(4)42(53)44-28/h14-19,21,23-25,29,35-36,39,48-51H,12-13,20H2,1-11H3,(H,44,53)/t21-,23+,24-,25-,29-,35-,36-,39-,43-/m0/s1",,R27|R30|,training,,22,54
+B3DB_classification_7140,rifametane,,CCN(CC)C(C)=N/N=C/c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(OC=C[C@@H](OC)[C@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=C/C=C(/C)C(=O)N2)O4,,,BBB-,"InChI=1S/C44H60N4O12/c1-13-48(14-2)27(9)47-45-20-29-34-39(54)32-31(38(29)53)33-41(26(8)37(32)52)60-44(11,42(33)55)58-19-18-30(57-12)23(5)40(59-28(10)49)25(7)36(51)24(6)35(50)21(3)16-15-17-22(4)43(56)46-34/h15-21,23-25,30,35-36,40,50-54H,13-14H2,1-12H3,(H,46,56)/b16-15?,19-18?,22-17-,45-20+,47-27?/t21-,23+,24-,25-,30-,35-,36-,40-,44+/m1/s1",,R27|R30|,training,,22,54
+B3DB_classification_7151,rifamexil,,CCN(CC)c1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)[C@@](C)(OC=C[C@H](OC)[C@@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N1)O4,,,BBB-,"InChI=1S/C42H55N3O11S/c1-12-45(13-2)41-44-30-27-28-34(49)24(8)37-29(27)39(51)42(10,56-37)54-18-17-26(53-11)21(5)36(55-25(9)46)23(7)33(48)22(6)32(47)19(3)15-14-16-20(4)40(52)43-31(35(28)50)38(30)57-41/h14-19,21-23,26,32-33,36,47-50H,12-13H2,1-11H3,(H,43,52)/t19-,21+,22-,23-,26-,32-,33-,36-,42-/m0/s1",,R27|R30|,training,,22,54
+B3DB_classification_7390,rifampin (rifampicin),,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C,,,BBB-,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11?,19-14?,22-13?,44-20+/t21-,23+,24-,25-,29-,34-,35-,39-,43-/m0/s1",,R27|R30|,training,,22,54
+B3DB_classification_7391,rifapentine,,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C,,,BBB-,"InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12?,22-17?,25-14?,48-23+/t24-,26+,27-,28-,33-,38-,39-,43-,47-/m0/s1",,R27|R30|,training,,22,54
+B3DB_classification_7392,rifaximin,,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C,,,BBB-,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/t20-,22+,23-,24-,27-,35-,36-,39-,43-/m0/s1",,R27|R30|,training,,22,54
+B3DB_classification_7393,rifamycin,,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C,,,BBB-,"InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/t16-,18+,19-,20-,25-,29-,30-,33-,37-/m0/s1",,R27|R30|,training,,22,54
+B3DB_classification_7394,rifabutin,,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O,,,BBB-,"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/t23-,25+,26-,27-,30-,37-,38-,41-,45-/m0/s1",,R27|R30|,training,,22,54
+B3DB_classification_47,.alpha.-d-ddc,"4-amino-1-[(2s,5s)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one",Nc1ccn([C@@H]2CC[C@@H](CO)O2)c(=O)n1,676643.0,-1.5,BBB-,"InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8-/m0/s1",,R2|R2|R25|R46|,training,,23,82
+B3DB_classification_69,didanosine,9-[5-(hydroxymethyl)oxolan-2-yl]-1h-purin-6-one,O=c1[nH]cnc2c1ncn2C1CCC(CO)O1,135422442.0,-1.3,BBB-,"InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)",,R25|R35|R49|R2|R2|R2|R2|R3|R12|R27|R36|R38|R41|R43|R46|R47|R8|R21|R4|R20|,training,,23,82
+B3DB_classification_84,l-dideoxyinosine,"9-[(2s,5r)-5-(hydroxymethyl)oxolan-2-yl]-1h-purin-6-one",O=c1[nH]cnc2c1ncn2[C@@H]1CC[C@H](CO)O1,135483777.0,-1.3,BBB-,"InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m1/s1",,R48|,training,,23,82
+B3DB_classification_85,didanosine,"9-[(2r,5s)-5-(hydroxymethyl)oxolan-2-yl]-1h-purin-6-one",O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1,135398739.0,-1.3,BBB-,"InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1",,R5|R11|R11|R17|R18|R26|R27|,training,,23,82
+B3DB_classification_99,ftc; emtricitabine,"4-amino-5-fluoro-1-[(2r,5s)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one",Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F,60877.0,-1.22,BBB-,"InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1",,R18|R26|R27|,training,,23,82
+B3DB_classification_101,nsc606170,4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,Nc1ccn(C2CCC(CO)O2)c(=O)n1,5718.0,-1.2,BBB-,"InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)",,R4|R27|R43|R40|,training,,23,82
+B3DB_classification_102,"2',3'-dideoxycytidine (zalcitabine)","4-amino-1-[(2r,5s)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one",Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,24066.0,-1.2,BBB-,"InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1",,R47|R21|R8|,training,,23,82
+B3DB_classification_166,alovudine,"1-[(2r,4s,5r)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O,33039.0,-0.85,BBB+,"InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1",,R18|R26|R27|R21|R8|,training,,23,82
+B3DB_classification_183,"2',3'-dideoxy-3'-hydroxymethylcytidine","4-amino-1-[4,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one",Nc1ccn(C2CC(CO)C(CO)O2)c(=O)n1,14840722.0,-0.79,BBB+,"InChI=1S/C10H15N3O4/c11-8-1-2-13(10(16)12-8)9-3-6(4-14)7(5-15)17-9/h1-2,6-7,9,14-15H,3-5H2,(H2,11,12,16)",,R2|R2|R8|R40|R4|R47|,training,,23,82
+B3DB_classification_186,"2´,3´-dideoxy-3´-hydroxymethylcytidine",,Nc1ccn([C@@H]2CC(CO)C(CO)O2)c(=O)n1,,-0.79,BBB+,"InChI=1S/C10H15N3O4/c11-8-1-2-13(10(16)12-8)9-3-6(4-14)7(5-15)17-9/h1-2,6-7,9,14-15H,3-5H2,(H2,11,12,16)/t6?,7?,9-/m0/s1",,R2|R2|R25|R46|,training,,23,82
+B3DB_classification_200,zidovudine,"1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,5726.0,-0.72,BBB+,"InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)",,R47|R36|R2|R2|R8|R21|R27|R40|R3|R4|R38|R41|R43|,training,,23,82
+B3DB_classification_202,zidovudine,"[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium",Cc1cn(C2CC(N=[N+]=N)C(CO)O2)c(=O)[nH]c1=O,6327751.0,-0.72,BBB+,"InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,11,16H,2,4H2,1H3/p+1",,R2|R2|R12|R25|R46|,training,,23,82
+B3DB_classification_203,zidovudine,"[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]azaniumylideneazanide",Cc1cn(C2CC(NN=N)C(CO)O2)c(=O)[nH]c1=O,23304844.0,-0.72,BBB+,"InChI=1S/C10H15N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H2,11,13)(H,12,17,18)",,R36|,training,,23,82
+B3DB_classification_204,ncistruc1_000794,"1-[(2s,4s,5r)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O,6713644.0,-0.72,BBB+,"InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7-,8-/m0/s1",,R48|,training,,23,82
+B3DB_classification_207,zidovudine,"1-[(2r,4s,5s)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,35370.0,-0.7,BBB+,"InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1",,R18|R26|R27|R11|R11|R17|R49|R5|R42|,training,,23,82
+B3DB_classification_220,s120,,O=C1CC=[N+](C2CC(F)C(CO)O2)C(=O)N1,,-0.69,BBB+,"InChI=1S/C9H11FN2O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h2,5-6,8,13H,1,3-4H2/p+1",,R45|,training,,23,82
+B3DB_classification_223,ribavirin,"1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide",NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,5064.0,-0.67,BBB+,"InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)",,R2|R2|R8|R21|R25|R27|R46|R47|R40|,training,,23,82
+B3DB_classification_226,ribavirin,"2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carboxamide",NC(=O)c1cnn(C2OC(CO)C(O)C2O)n1,21523707.0,-0.67,BBB+,"InChI=1S/C8H12N4O5/c9-7(16)3-1-10-12(11-3)8-6(15)5(14)4(2-13)17-8/h1,4-6,8,13-15H,2H2,(H2,9,16)",,R43|,training,,23,82
+B3DB_classification_245,alovudine ,"1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=O,284240.0,-0.6,BBB+,"InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)",,R36|R3|R25|R27|R38|R41|R43|R46|R47|R2|R2|R40|,training,,23,82
+B3DB_classification_287,stavudine,"1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,5155.0,-0.48,BBB+,"InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)",,R18|R25|R26|R41|R3|R38|R40|R21|R27|R27|R43|R46|R47|R2|R2|R8|R27|,training,,23,82
+B3DB_classification_515,s122,,CC1C=[N+](C2CC(N=[N+]=N)C(CO)O2)C(=O)NC1=O,,-0.05,BBB+,"InChI=1S/C10H14N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,5-8,11,16H,2,4H2,1H3/q+1/p+1",,R45|,training,,23,82
+B3DB_classification_2047,schembl20815730,"(2s)-2-amino-n-[(2s,4r,5r)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide",COc1ccc(C[C@H](N)C(=O)NC2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1,11953804.0,,BBB-,"InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16?,18+,22+/m0/s1",-1.0,R1|R27|R30|,training,,23,82
+B3DB_classification_2160,s-adenosyl-l-methionine,"(2s)-2-amino-4-[[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate",C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,34756.0,,BBB+,"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1",-1.0,R1|R13|R6|R27|R30|,training,,23,82
+B3DB_classification_2209,stavudine,"1-[(2r,5s)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,18283.0,,BBB+,"InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1",-1.0,R1|R9|R24|R27|R30|,training,,23,82
+B3DB_classification_2302,ribavirin,"1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide",NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,37542.0,,BBB-,"InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1",-1.0,R1|R27|R30|,training,,23,82
+B3DB_classification_2497,floxuridine,"5-fluoro-1-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione",O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,5790.0,,BBB-,"InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",-1.0,R1|R15|R27|R30|,training,,23,82
+B3DB_classification_2511,58-96-8,"1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione",O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,1177.0,,BBB+,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)",-1.0,R1|R27|R30|,training,,23,82
+B3DB_classification_2547,pentostatin,"(8r)-3-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4h-imidazo[4,5-d][1,3]diazepin-8-ol",OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O,439693.0,,BBB+,"InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1",-1.0,R1|R27|R30|,training,,23,82
+B3DB_classification_3431,,,COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@H](O)[C@@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1,,,BBB-,"InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18-,22-/m0/s1",-1.0,R13|,training,,23,82
+B3DB_classification_3613,84414-90-4,"1-[(2s,5s)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn([C@@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,727961.0,,BBB+,"InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8-/m0/s1",-1.0,R13|,training,,23,82
+B3DB_classification_3614,zinc4537463,"1-[(2s,4s,5s)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn([C@@H]2C[C@H](F)[C@H](CO)O2)c(=O)[nH]c1=O,92222767.0,,BBB+,"InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7-,8-/m0/s1",-1.0,R13|,training,,23,82
+B3DB_classification_3615,chembl1253612,"1-[(2s,4s,5s)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,10220987.0,,BBB+,"InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8-/m0/s1",-1.0,R13|,training,,23,82
+B3DB_classification_3672,cas-36791-04-5,"1-[(2s,3s,4s,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide",NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1,6604395.0,,BBB+,"InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4+,5-,8-/m0/s1",-1.0,R13|,training,,23,82
+B3DB_classification_3705,,,Nc1ccn([C@@H]2C[C@@H](CO)[C@@H](CO)O2)c(=O)n1,,,BBB+,"InChI=1S/C10H15N3O4/c11-8-1-2-13(10(16)12-8)9-3-6(4-14)7(5-15)17-9/h1-2,6-7,9,14-15H,3-5H2,(H2,11,12,16)/t6-,7+,9-/m0/s1",-1.0,R13|,training,,23,82
+B3DB_classification_3706,.beta.-l-xylo-c,"4-amino-1-[(2s,3s,4s,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one",Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,6480064.0,,BBB+,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6+,7-,8-/m0/s1",-1.0,R13|,training,,23,82
+B3DB_classification_3709,zinc3830565,"(2s,3s,5s)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol",Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1,474901.0,,BBB+,"InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5-,6-/m0/s1",-1.0,R13|,training,,23,82
+B3DB_classification_3713,l-adenosine,"(2s,3s,4s,5s)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol",Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O,7000182.0,,BBB+,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7-,10-/m0/s1",-1.0,R13|,training,,23,82
+B3DB_classification_3778,schembl4854536,"5-fluoro-1-[(2s,4s,5s)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione",O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1F,10966793.0,,BBB-,"InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6-,7-/m0/s1",-1.0,R13|,training,,23,82
+B3DB_classification_3781,zinc13827997,"9-[(2s,5s)-5-(hydroxymethyl)oxolan-2-yl]-1h-purin-6-one",O=c1[nH]cnc2c1ncn2[C@@H]1CC[C@@H](CO)O1,136259320.0,,BBB-,"InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7-/m0/s1",-1.0,R13|,training,,23,82
+B3DB_classification_3786,yridine,"1-[(2s,3s,4s,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione",O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1,7059438.0,,BBB+,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6+,7-,8-/m0/s1",-1.0,R13|,training,,23,82
+B3DB_classification_3797,zinc14649463,"(8s)-3-[(2s,4s,5s)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4h-imidazo[4,5-d][1,3]diazepin-8-ol",OC[C@@H]1O[C@H](n2cnc3c2NC=NC[C@@H]3O)C[C@@H]1O,124355661.0,,BBB+,"InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7-,8-,9-/m0/s1",-1.0,R13|,training,,23,82
+B3DB_classification_4626,cytarabin,"4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one",Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,596.0,,BBB+,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)",-1.0,R19|R28|R27|R36|,training,,23,82
+B3DB_classification_4628,piroxicam,5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol,Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1,1546.0,,BBB+,"InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)",-1.0,R19|R28|R27|R36|,training,,23,82
+B3DB_classification_5047,ribavirin,"2-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carboxamide",NC(=O)c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,21825595.0,,BBB+,"InChI=1S/C8H12N4O5/c9-7(16)3-1-10-12(11-3)8-6(15)5(14)4(2-13)17-8/h1,4-6,8,13-15H,2H2,(H2,9,16)/t4-,5-,6-,8-/m1/s1",,R9|,training,,23,82
+B3DB_classification_5051,cytarabine,"4-amino-1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one",Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,6175.0,,BBB+,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",,R9|R24|,training,,23,82
+B3DB_classification_5052,cladribine,"(2r,5r)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol",Nc1nc(Cl)nc2c1ncn2[C@H]1CC(O)[C@@H](CO)O1,21147181.0,,BBB+,"InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4?,5-,6-/m1/s1",,R9|,training,,23,82
+B3DB_classification_5054,vidarabine,"(2r,3r,4s,5r)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,60961.0,,BBB+,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",,R9|R15|,training,,23,82
+B3DB_classification_5061,schembl12202591,"(8r)-3-[(2r,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4h-imidazo[4,5-d][1,3]diazepin-8-ol",OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)CC1O,44266030.0,,BBB+,"InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6?,7-,8-,9-/m1/s1",,R9|,training,,23,82
+B3DB_classification_5105,adefovir dipivoxil,"[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate",CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,60871.0,,BBB-,"InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)",,R14|R23|,training,,23,82
+B3DB_classification_5138,apropovir,1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid,CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,64987.0,,BBB-,"InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)",,R14|R23|,training,,23,82
+B3DB_classification_5355,mizoribine,"1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide",NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1O,4213.0,,BBB-,"InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)",,R14|R23|,training,,23,82
+B3DB_classification_5381,mls003373964,"4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one",Nc1ccn(C2CSC(CO)O2)c(=O)n1,3877.0,,BBB-,"InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)",,R14|R23|,training,,23,82
+B3DB_classification_5383,racivir,"4-amino-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one",Nc1nc(=O)n(C2CSC(CO)O2)cc1F,9837769.0,,BBB-,"InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)",,R14|R23|,training,,23,82
+B3DB_classification_5384,"azacytidine, 5-","4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one",Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,1805.0,,BBB-,"InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)",,R14|R23|,training,,23,82
+B3DB_classification_5385,adefovir,2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid,Nc1ncnc2c1ncn2CCOCP(=O)(O)O,60172.0,,BBB-,"InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)",,R14|R15|,training,,23,82
+B3DB_classification_5427,brivudine,"5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione",O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C=CBr,3183.0,,BBB-,"InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)",,R14|,training,,23,82
+B3DB_classification_5428,tegafur,"5-fluoro-1-(oxolan-2-yl)pyrimidine-2,4-dione",O=c1[nH]c(=O)n(C2CCCO2)cc1F,5386.0,,BBB-,"InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)",,R14|,training,,23,82
+B3DB_classification_5429,"uridine, 5-(2-bromoethenyl)-","5-(2-bromoethenyl)-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione",O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1C=CBr,3907483.0,,BBB-,"InChI=1S/C11H13BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)",,R14|,training,,23,82
+B3DB_classification_5550,lamivudine,"4-amino-1-[(2r,5s)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one",Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1,60825.0,,BBB-,"InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1",,R15|,training,,23,82
+B3DB_classification_5551,gemcitabine,"4-amino-1-[(2r,4r,5r)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one",Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,60750.0,,BBB-,"InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1",,R15|,training,,23,82
+B3DB_classification_5641,epervudine,"1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione",CC(C)c1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,43221.0,,BBB-,"InChI=1S/C12H18N2O5/c1-6(2)7-4-14(12(18)13-11(7)17)10-3-8(16)9(5-15)19-10/h4,6,8-10,15-16H,3,5H2,1-2H3,(H,13,17,18)",,R23|,training,,23,82
+B3DB_classification_5772,regadenoson,"1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-n-methylpyrazole-4-carboxamide",CNC(=O)c1cnn(-c2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)c1,22451303.0,,BBB-,"InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)",,R23|,training,,23,82
+B3DB_classification_5825,nelarabine,"(2r,3s,4s,5r)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol",COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,3011155.0,,BBB-,"InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1",,R23|,training,,23,82
+B3DB_classification_5858,telbivudine,"1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,1134.0,,BBB-,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)",,R23|,training,,23,82
+B3DB_classification_5859,clevudine,"1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O,352992.0,,BBB-,"InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)",,R23|,training,,23,82
+B3DB_classification_5910,3'-epi gemcitabine (gemcitabine impurity),"4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one",Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1,3461.0,,BBB-,"InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)",,R23|,training,,23,82
+B3DB_classification_5914,clofarabine,5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol,Nc1nc(Cl)nc2c1ncn2C1OC(CO)C(O)C1F,354624.0,,BBB-,"InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)",,R23|,training,,23,82
+B3DB_classification_5915,fludara,"[5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",Nc1nc(F)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,3368.0,,BBB-,"InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)",,R23|,training,,23,82
+B3DB_classification_5918,decitabine,"4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one",Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1,16886.0,,BBB-,"InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)",,R23|,training,,23,82
+B3DB_classification_5919,9-(5-o-phosphonopentofuranosyl)-9h-purin-6-amine,"[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,224.0,,BBB-,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)",,R23|,training,,23,82
+B3DB_classification_5920,adenosine triphosphate,"[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O,238.0,,BBB-,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)",,R23|,training,,23,82
+B3DB_classification_5956,"thymidine,.alpha.,.alpha.-trifluoro-","1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione",O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F,253083.0,,BBB-,"InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)",,R23|,training,,23,82
+B3DB_classification_5957,floxuridine,"5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione",O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F,3363.0,,BBB-,"InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)",,R23|,training,,23,82
+B3DB_classification_5958,ophthalmadine,"1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione",O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I,3687.0,,BBB-,"InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)",,R23|,training,,23,82
+B3DB_classification_6697,,,NC(=O)c1cnn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,,,BBB+,"InChI=1S/C8H12N4O5/c9-7(16)3-1-10-12(11-3)8-6(15)5(14)4(2-13)17-8/h1,4-6,8,13-15H,2H2,(H2,9,16)/t4-,5-,6-,8+/m1/s1",,R24|,training,,23,82
+B3DB_classification_6724,,,N[C@H]1N=C(Cl)Nc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1,,,BBB+,"InChI=1S/C10H14ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,8,17-18H,1-2,12H2,(H,14,15)/t4-,5-,6-,8+/m1/s1",,R24|,training,,23,82
+B3DB_classification_6773,53910-25-1,"(8r)-3-[(2r,4r,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4h-imidazo[4,5-d][1,3]diazepin-8-ol",OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@H]1O,44283251.0,,BBB+,"InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7-,8-,9-/m1/s1",,R24|,training,,23,82
+B3DB_classification_6873,5-(1-propynyl)uridine,"1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidine-2,4-dione",CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,9943636.0,,BBB-,"InChI=1S/C12H14N2O6/c1-2-3-6-4-14(12(19)13-10(6)18)11-9(17)8(16)7(5-15)20-11/h4,7-9,11,15-17H,5H2,1H3,(H,13,18,19)/t7-,8-,9-,11-/m1/s1",,R27|,training,,23,82
+B3DB_classification_7590,"4-amino-1-[(2r,5r)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidin-2-one","4-amino-1-[(2r,5r)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidin-2-one",Cc1cn([C@H]2C=C[C@H](CO)O2)c(=O)nc1N,14603751.0,,BBB+,"InChI=1S/C10H13N3O3/c1-6-4-13(10(15)12-9(6)11)8-3-2-7(5-14)16-8/h2-4,7-8,14H,5H2,1H3,(H2,11,12,15)/t7-,8-/m1/s1",,R27|,training,,23,82
+B3DB_classification_7622,,,NC1=NC(=O)N([C@H]2CS[C@H](CO)O2)CC1,,,BBB+,"InChI=1S/C8H13N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h6-7,12H,1-4H2,(H2,9,10,13)/t6-,7-/m1/s1",,R27|,training,,23,82
+B3DB_classification_7651,.a.-l-ddc,"4-amino-1-[(2r,5r)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one",Nc1ccn([C@H]2CC[C@H](CO)O2)c(=O)n1,455661.0,,BBB+,"InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8-/m1/s1",,R27|,training,,23,82
+B3DB_classification_7682,,,O=C1NC(=O)N([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C[C@H]1C=CBr,,,BBB+,"InChI=1S/C11H15BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-2,5-8,10,15-17H,3-4H2,(H,13,18,19)/t5-,6+,7-,8+,10+/m1/s1",,R27|,training,,23,82
+B3DB_classification_48,"mdl 63,246","(1s,2r,19r,22r,34s,37r,40r,52s)-5,32-dichloro-64-[(2s,3r,4r,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-n-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxamide",CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O,17748716.0,-1.48,BBB-,"InChI=1S/C88H102Cl2N10O27/c1-39(2)13-10-8-6-7-9-11-14-63(107)94-72-76(111)74(109)61(37-101)125-87(72)127-79-59-31-44-32-60(79)123-56-24-19-43(29-51(56)89)73(108)71-86(120)98-69(81(115)92-25-12-26-100(4)5)49-33-45(103)34-58(124-88-78(113)77(112)75(110)62(38-102)126-88)64(49)48-28-41(17-22-53(48)104)67(83(117)99-71)95-84(118)68(44)96-85(119)70-50-35-47(36-55(106)65(50)90)122-57-30-42(18-23-54(57)105)66(91-3)82(116)93-52(80(114)97-70)27-40-15-20-46(121-59)21-16-40/h15-24,28-36,39,52,61-62,66-78,87-88,91,101-106,108-113H,6-14,25-27,37-38H2,1-5H3,(H,92,115)(H,93,116)(H,94,107)(H,95,118)(H,96,119)(H,97,114)(H,98,120)(H,99,117)/t52-,61-,62-,66-,67-,68-,69+,70+,71+,72-,73-,74-,75-,76-,77+,78+,87+,88+/m1/s1",,R20|,training,,24,14
+B3DB_classification_1524,teichomycin,"(1s,2r,19r,22r,34s,37r,40r,52r)-2-[(2r,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,15-dichloro-64-[(2s,3r,4r,5s,6r)-3-(decanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid",CCCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O,16131923.0,,BBB-,"InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1",-1.0,R1|R27|R30|,training,,24,14
+B3DB_classification_1940,1404-90-6,"(1s,2r,18r,22s,25r,28r,40r)-48-[(2s,3r,4s,5s,6r)-3-[(2s,4s,5s,6s)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2r)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid",CN[C@H](CC(C)C)C(=O)NC1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,441141.0,,BBB-,"InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48+,49?,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1",-1.0,R1|R27|R30|,training,,24,14
+B3DB_classification_4483,1404-90-6,"48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid",CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O,5651.0,,BBB-,"InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)",-1.0,R19|R19|R28|R27|R27|R36|,training,,24,14
+B3DB_classification_4498,teicoplanin,,COC(=O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(NC(=O)C(N)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)C(O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)C2OC2OC(CO)C(O)C(O)C2NC(C)=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21,,,BBB-,"InChI=1S/C68H62Cl2N8O24/c1-23-38(84)15-29-17-42(23)100-43-16-25(4-9-37(43)83)48(71)61(90)77-53-56(86)27-6-10-40(34(69)13-27)98-44-18-30-19-45(57(44)87)99-41-11-7-28(14-35(41)70)60(102-68-54(72-24(2)80)59(89)58(88)46(22-79)101-68)55-66(95)76-52(67(96)97-3)33-20-31(81)21-39(85)47(33)32-12-26(5-8-36(32)82)49(62(91)78-55)73-64(93)51(30)74-63(92)50(29)75-65(53)94/h4-21,46,48-56,58-60,68,79,81-89H,22,71H2,1-3H3,(H,72,80)(H,73,93)(H,74,92)(H,75,94)(H,76,95)(H,77,90)(H,78,91)",-1.0,R19|R27|,training,,24,14
+B3DB_classification_4864,vancomycin,"(1s,2r,18r,19r,22s,25r,28r,40s)-48-[(2s,3r,4s,5s,6r)-3-[(2s,4s,5s,6s)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2r)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid",CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,14969.0,,BBB-,"InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1",,R6|R23|R36|,training,,24,14
+B3DB_classification_4881,teicoplanin,"methyl (1s,2r,18r,19r,22s,34s,37r,40r)-2-[(2r,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,15-dichloro-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate",COC(=O)C1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H](N)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21,16135637.0,,BBB-,"InChI=1S/C68H62Cl2N8O24/c1-23-38(84)15-29-17-42(23)100-43-16-25(4-9-37(43)83)48(71)61(90)77-53-56(86)27-6-10-40(34(69)13-27)98-44-18-30-19-45(57(44)87)99-41-11-7-28(14-35(41)70)60(102-68-54(72-24(2)80)59(89)58(88)46(22-79)101-68)55-66(95)76-52(67(96)97-3)33-20-31(81)21-39(85)47(33)32-12-26(5-8-36(32)82)49(62(91)78-55)73-64(93)51(30)74-63(92)50(29)75-65(53)94/h4-21,46,48-56,58-60,68,79,81-89H,22,71H2,1-3H3,(H,72,80)(H,73,93)(H,74,92)(H,75,94)(H,76,95)(H,77,90)(H,78,91)/t46-,48+,49-,50+,51-,52?,53-,54-,55+,56-,58-,59-,60-,68+/m1/s1",,R6|,training,,24,14
+B3DB_classification_5035,vancomycin,"(1s,2r,18r,19r,22s,25r,28r,40s)-48-[(2s,3r,4s,5s,6r)-3-[(2r,4s,5r,6s)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2r)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid",CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,15975747.0,,BBB-,"InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44+,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57-,65-,66-/m0/s1",,R9|,training,,24,14
+B3DB_classification_5280,vancomycin hydrochloride,"48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41-tetrazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid",CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)CC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O,3634100.0,,BBB-,"InChI=1S/C67H76Cl2N8O24/c1-24(2)12-36(72-5)61(90)77-52-54(85)28-8-11-42(35(69)15-28)98-44-17-29-16-43(57(44)101-66-58(56(87)55(86)45(23-78)99-66)100-47-22-67(4,71)59(88)25(3)96-47)97-41-10-7-27(14-34(41)68)53(84)33-20-40(82)49(74-63(92)50(29)75-62(91)37(21-46(70)83)73-64(52)93)26-6-9-38(80)31(13-26)48-32(18-30(79)19-39(48)81)51(65(94)95)76-60(33)89/h6-11,13-19,24-25,33,36-37,45,47,49-56,58-59,66,72,78-81,84-88H,12,20-23,71H2,1-5H3,(H2,70,83)(H,73,93)(H,74,92)(H,75,91)(H,76,89)(H,77,90)(H,94,95)",,R14|,training,,24,14
+B3DB_classification_6433,,,CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H]1O,,,BBB-,"InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34-,35-,42+,44+,46+,47-,48+,49+,50-,51-,52-,53+,54-,56+,57-,65-,66+/m0/s1",,R24|,training,,24,14
+B3DB_classification_6468,,,COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@@H](NC(=O)[C@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)[C@@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21,,,BBB-,"InChI=1S/C68H62Cl2N8O24/c1-23-38(84)15-29-17-42(23)100-43-16-25(4-9-37(43)83)48(71)61(90)77-53-56(86)27-6-10-40(34(69)13-27)98-44-18-30-19-45(57(44)87)99-41-11-7-28(14-35(41)70)60(102-68-54(72-24(2)80)59(89)58(88)46(22-79)101-68)55-66(95)76-52(67(96)97-3)33-20-31(81)21-39(85)47(33)32-12-26(5-8-36(32)82)49(62(91)78-55)73-64(93)51(30)74-63(92)50(29)75-65(53)94/h4-21,46,48-56,58-60,68,79,81-89H,22,71H2,1-3H3,(H,72,80)(H,73,93)(H,74,92)(H,75,94)(H,76,95)(H,77,90)(H,78,91)/t46-,48+,49-,50-,51-,52-,53+,54+,55-,56-,58+,59-,60-,68-/m0/s1",,R24|,training,,24,14
+B3DB_classification_7323,vancomycin,,CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@@H]3C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@H]2C[C@@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H]1O,,,BBB-,"InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34-,35-,42-,44-,46-,47-,48+,49+,50+,51-,52-,53-,54-,56+,57+,65+,66+/m0/s1",,R27|R30|,training,,24,14
+B3DB_classification_7330,,,CN[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H]1O,,,BBB-,"InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35+,42-,44+,46-,47+,48+,49-,50-,51-,52+,53+,54-,56+,57+,65-,66+/m0/s1",,R27|,training,,24,14
+B3DB_classification_7362,teicoplanin,,COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@@H](NC(=O)[C@H]3NC(=O)[C@H]4NC(=O)[C@@H](NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21,,,BBB-,"InChI=1S/C68H62Cl2N8O24/c1-23-38(84)15-29-17-42(23)100-43-16-25(4-9-37(43)83)48(71)61(90)77-53-56(86)27-6-10-40(34(69)13-27)98-44-18-30-19-45(57(44)87)99-41-11-7-28(14-35(41)70)60(102-68-54(72-24(2)80)59(89)58(88)46(22-79)101-68)55-66(95)76-52(67(96)97-3)33-20-31(81)21-39(85)47(33)32-12-26(5-8-36(32)82)49(62(91)78-55)73-64(93)51(30)74-63(92)50(29)75-65(53)94/h4-21,46,48-56,58-60,68,79,81-89H,22,71H2,1-3H3,(H,72,80)(H,73,93)(H,74,92)(H,75,94)(H,76,95)(H,77,90)(H,78,91)/t46-,48+,49-,50-,51-,52-,53-,54+,55-,56+,58-,59+,60+,68+/m0/s1",,R27|R30|,training,,24,14
+B3DB_classification_50,etodolac,"2-(1,8-diethyl-4,9-dihydro-3h-pyrano[3,4-b]indol-1-yl)acetic acid",CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,3308.0,-1.42,BBB-,"InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)",,R27|R47|R18|R26|R3|R40|R25|R41|R38|R2|R2|R8|R21|R27|R41|R43|R46|R3|,training,,25,1
+B3DB_classification_54,biosone,"10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1h-picene-2-carboxylic acid",CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,3230.0,-1.4,BBB-,"InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)",,R2|R2|R8|R21|R27|R43|R46|R47|R40|R25|R41|R3|R38|,training,,26,3
+B3DB_classification_2837,,,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)[C@H]4C5(C)CC[C@H](O)C(C)(C)[C@H]5CCC43C)[C@H]2C1,,,BBB-,"InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22+,23+,26?,27?,28?,29?,30?/m1/s1",-1.0,R13|,training,,26,3
+B3DB_classification_5148,carbenoxolone,"(2s,4as,6ar,6as,6br,8ar,10s,12as,14br)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1h-picene-2-carboxylic acid",CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,636403.0,,BBB-,"InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1",,R14|,training,,26,3
+B3DB_classification_55,vardenafil,"2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3h-imidazo[5,1-f][1,2,4]triazin-4-one",CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12,135400189.0,-1.4,BBB-,"InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)",,R47|,training,,27,3
+B3DB_classification_71,sildenafil,"5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6h-pyrazolo[4,3-d]pyrimidin-7-one",CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12,135398744.0,-1.3,BBB-,"InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)",,R47|,training,,27,3
+B3DB_classification_5722,udenafil,"3-(1-methyl-7-oxo-3-propyl-6h-pyrazolo[4,3-d]pyrimidin-5-yl)-n-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide",CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1,135413547.0,,BBB-,"InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)",,R23|,training,,27,3
+B3DB_classification_56,151581-23-6,"8-(3-oxocyclopentyl)-1,3-dipropyl-7h-purine-2,6-dione",CCCn1c(=O)c2[nH]c(C3CCC(=O)C3)nc2n(CCC)c1=O,131584.0,-1.4,BBB-,"InChI=1S/C16H22N4O3/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h10H,3-9H2,1-2H3,(H,17,18)",,R2|R2|R4|R27|R40|R43|R47|,training,,28,2
+B3DB_classification_57,apaxifylline,"8-[(1s)-3-oxocyclopentyl]-1,3-dipropyl-7h-purine-2,6-dione",CCCn1c(=O)c2[nH]c([C@H]3CCC(=O)C3)nc2n(CCC)c1=O,60949.0,-1.4,BBB-,"InChI=1S/C16H22N4O3/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h10H,3-9H2,1-2H3,(H,17,18)/t10-/m0/s1",,R2|R2|R8|R21|R25|R46|,training,,28,2
+B3DB_classification_58,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,-1.4,BBB-,"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,,29,2
+B3DB_classification_7782,mebendazole,methyl n-(6-benzoyl-1h-benzimidazol-2-yl)carbamate,COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,4030.0,,BBB-,"InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)",,R14|R23|R27|,training,,29,2
+B3DB_classification_59,sb 239063,4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]cyclohexan-1-ol,COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1,5166.0,-1.4,BBB-,"InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3",,R18|R26|R27|,training,,30,1
+B3DB_classification_60,sbb079053,"1h-imidazo[1,2-a]pyridin-4-ium-2-ylmethanamine",NCc1c[n+]2ccccc2[nH]1,2050078.0,-1.4,BBB-,"InChI=1S/C8H9N3/c9-5-7-6-11-4-2-1-3-8(11)10-7/h1-4,6H,5,9H2/p+1",,R8|,training,,31,1
+B3DB_classification_63,"1,3-dimethyl-2-(2-methylphenylimino)imidazolidine","1,3-dimethyl-n-(2-methylphenyl)imidazolidin-2-imine",Cc1ccccc1N=C1N(C)CCN1C,12032949.0,-1.39,BBB-,"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,,32,2
+B3DB_classification_76,"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,BBB-,"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,,32,2
+B3DB_classification_65,atorvastatin,"(3r,5r)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid",CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,60823.0,-1.36,BBB-,"InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1",,R18|R26|R27|,training,,33,13
+B3DB_classification_1281,fluvastatin,"(e,3s,5s)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid",CC(C)n1c(/C=C/[C@@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,6347538.0,,BBB+,"InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m1/s1",-1.0,R1|R13|R24|R27|R30|,training,,33,13
+B3DB_classification_1998,cerivastatin,"(e,3r,5s)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid",COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,446156.0,,BBB+,"InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1",-1.0,R1|R6|R27|R30|,training,,33,13
+B3DB_classification_3382,zinc3830519,"(e,3s,5s)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid",COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@H](O)CC(=O)O)c1-c1ccc(F)cc1,6540470.0,,BBB+,"InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20+/m1/s1",-1.0,R13|,training,,33,13
+B3DB_classification_4533,cerivastatin,"7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid",COCc1c(C(C)C)nc(C(C)C)c(C=CC(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1,2676.0,,BBB+,"InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)",-1.0,R19|R27|,training,,33,13
+B3DB_classification_5130,rosuvastatin,"7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid",CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O,4979943.0,,BBB-,"InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)",,R14|,training,,33,13
+B3DB_classification_5638,atorvastatin,"7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid",CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O,2250.0,,BBB-,"InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)",,R23|,training,,33,13
+B3DB_classification_5643,rosuvastatin,"(e)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid",CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CC(=O)O,6239562.0,,BBB-,"InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+",,R23|,training,,33,13
+B3DB_classification_5644,chebi:38562,"(e)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid",CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,5353627.0,,BBB-,"InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+",,R23|,training,,33,13
+B3DB_classification_6481,zinc8101062,"(e,3s,5r)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid",COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c1-c1ccc(F)cc1,92328084.0,,BBB+,"InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m0/s1",,R24|R27|R30|,training,,33,13
+B3DB_classification_6995,fluvastatin sodium anti-isomer free acid,"(e,3r,5r)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid",CC(C)n1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,9887837.0,,BBB+,"InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m0/s1",,R27|,training,,33,13
+B3DB_classification_6996,fluvastatin,"(e,3s,5r)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid",CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,1548972.0,,BBB+,"InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m0/s1",,R27|R30|,training,,33,13
+B3DB_classification_7727,rosuvastatin,"(e,3r,5s)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid",CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O,446157.0,,BBB+,"InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1",,R34|,training,,33,13
+B3DB_classification_73,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,-1.3,BBB-,"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,,34,2
+B3DB_classification_272,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,-0.52,BBB+,"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,,34,2
+B3DB_classification_74,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,-1.3,BBB-,"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,,35,9
+B3DB_classification_87,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,-1.26,BBB-,"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,,35,9
+B3DB_classification_88,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,-1.26,BBB-,"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,,35,9
+B3DB_classification_3448,zinc27643987,"2-[(2s,3s)-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)cc1,35025660.0,,BBB-,"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",-1.0,R13|,training,,35,9
+B3DB_classification_5202,proglumide,4-benzamido-5-(dipropylamino)-5-oxopentanoic acid,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,4922.0,,BBB-,"InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)",,R14|,training,,35,9
+B3DB_classification_5203,proglumetacin,3-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate,CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1,4921.0,,BBB-,"InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55)",,R14|,training,,35,9
+B3DB_classification_5313,acemetacin,2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,1981.0,,BBB-,"InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)",,R14|,training,,35,9
+B3DB_classification_5314,indometacin,"3,7,11-trimethyldodeca-2,6,10-trienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate",COc1ccc2c(c1)c(CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1,3716.0,,BBB-,"InChI=1S/C34H40ClNO4/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-20-40-33(37)22-30-26(5)36(32-18-17-29(39-6)21-31(30)32)34(38)27-13-15-28(35)16-14-27/h9,11,13-19,21H,7-8,10,12,20,22H2,1-6H3",,R14|,training,,35,9
+B3DB_classification_7426,schembl18133072,2-(1-benzoyl-5-methoxyindol-3-yl)acetic acid,COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccccc1,122605744.0,,BBB+,"InChI=1S/C18H15NO4/c1-23-14-7-8-16-15(10-14)13(9-17(20)21)11-19(16)18(22)12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3,(H,20,21)",,R27|,training,,35,9
+B3DB_classification_78,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,-1.3,BBB-,"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,,36,2
+B3DB_classification_5864,dasatinib,"n-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide",Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,3062316.0,,BBB-,"InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)",,R23|,training,,36,2
+B3DB_classification_79,diclazuril,"2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile",N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,456389.0,-1.3,BBB-,"InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)",,R2|R2|R25|R46|,training,,37,1
+B3DB_classification_80,compound-9,"3-[[1-(aminomethyl)cyclohexyl]methyl]-4h-1,2,4-oxadiazol-5-one",NCC1(Cc2noc(=O)[nH]2)CCCCC1,135529433.0,-1.3,BBB-,"InChI=1S/C10H17N3O2/c11-7-10(4-2-1-3-5-10)6-8-12-9(14)15-13-8/h1-7,11H2,(H,12,13,14)",,R18|R26|R27|,training,,38,1
+B3DB_classification_82,17 zm0241385,"4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol",Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12,176407.0,-1.3,BBB-,"InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)",,R47|,training,,39,1
+B3DB_classification_97,digoxin,"3-[(3s,5r,8r,9s,10s,12r,13s,14s)-3-[(2r,4s,5s,6r)-5-[(2s,4s,5s,6r)-5-[(2s,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one",C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)C(C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,30322.0,-1.23,BBB-,"InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25?,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1",,R8|R21|,training,,40,13
+B3DB_classification_100,cogoxin,"3-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one",CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,3062.0,-1.2,BBB-,"InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3",,R47|R2|R2|R25|R27|R40|,training,,40,13
+B3DB_classification_2130,digitoxin,"3-[(3s,5r,8r,9s,10s,13r,14s,17s)-3-[(2r,4s,5s,6r)-5-[(2s,4s,5s,6r)-5-[(2s,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one",C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,6281.0,,BBB-,"InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26+,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1",-1.0,R1|R27|R30|,training,,40,13
+B3DB_classification_2131,digoxin,"3-[(3s,5r,8r,9s,10s,12r,13s,14s,17r)-3-[(2r,4s,5s,6r)-5-[(2s,4s,5s,6r)-5-[(2s,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one",C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,2724385.0,,BBB-,"InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1",-1.0,R1|R15|R27|R30|R34|,training,,40,13
+B3DB_classification_3522,,,C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@H](O[C@H]4CCC5(C)[C@@H](CC[C@H]6[C@@H]5CCC5(C)[C@H](C7=CC(=O)OC7)CCC65O)C4)C[C@@H]3O)C[C@@H]2O)C[C@H](O)[C@@H]1O,,,BBB-,"InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25-,26-,27-,28-,29-,30-,31-,33+,34-,35-,36+,37+,38+,39?,40?,41?/m0/s1",-1.0,R13|,training,,40,13
+B3DB_classification_3523,,,C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@H](O[C@H]4CCC5(C)[C@@H](CC[C@H]6[C@@H]5C[C@H](O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)C[C@@H]3O)C[C@@H]2O)C[C@H](O)[C@@H]1O,,,BBB-,"InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24-,25?,26-,27-,28-,29-,30-,31-,33+,34-,35-,36+,37+,38+,39?,40?,41?/m0/s1",-1.0,R13|,training,,40,13
+B3DB_classification_4953,digoxin,,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,,,BBB-,"InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23?,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1",,R6|,training,,40,13
+B3DB_classification_5094,acetyldigitoxin,"[(2r,3r,4s,6s)-3-hydroxy-6-[(2r,3s,4s,6s)-4-hydroxy-6-[(2r,3s,4s,6r)-4-hydroxy-6-[[(3s,5r,8r,9s,10s,13r,14s,17r)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2h-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate",CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O,5284512.0,,BBB-,"InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1",,R14|,training,,40,13
+B3DB_classification_5669,digoxin,,CC1CC(O)CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)O1,,,BBB-,"InChI=1S/C41H64O13/c1-20-12-25(42)15-34(49-20)53-37-22(3)51-36(18-31(37)44)54-38-21(2)50-35(17-30(38)43)52-26-8-10-39(4)24(14-26)6-7-28-29(39)16-32(45)40(5)27(9-11-41(28,40)47)23-13-33(46)48-19-23/h13,20-22,24-32,34-38,42-45,47H,6-12,14-19H2,1-5H3",,R23|,training,,40,13
+B3DB_classification_5677,mls002702983,"3-[1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2h-furan-5-one",CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O,4605.0,,BBB-,"InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3",,R23|,training,,40,13
+B3DB_classification_6580,,,C[C@@H]1O[C@H](O[C@H]2[C@H](C)O[C@H](O[C@H]3[C@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@@H](CC[C@@H]6[C@@H]5C[C@H](O)[C@@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@@]65O)C4)O[C@H]3C)C[C@@H]2O)C[C@H](O)[C@H]1O,,,BBB-,"InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24-,25+,26+,27-,28-,29+,30-,31-,33-,34+,35+,36-,37+,38-,39+,40+,41+/m0/s1",,R24|,training,,40,13
+B3DB_classification_6869,,,C=C[C@@]12CC[C@@H](O[C@H]3C[C@@H](OC)[C@@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O,,,BBB+,"InChI=1S/C31H46O8/c1-5-29-11-6-20(39-26-15-24(36-4)27(33)18(2)38-26)16-30(29,34)12-8-23-22(29)7-10-28(3)21(9-13-31(23,28)35)19-14-25(32)37-17-19/h5,14,18,20-24,26-27,33-35H,1,6-13,15-17H2,2-4H3/t18-,20+,21-,22-,23+,24+,26-,27-,28+,29-,30+,31+/m0/s1",,R27|,training,,40,13
+B3DB_classification_7558,digoxin,,C[C@H]1O[C@H](O[C@H]2[C@H](O)C[C@H](O[C@H]3[C@H](O)C[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@H]6[C@H]5C[C@H](O)[C@@]5(C)[C@H](C7=CC(=O)OC7)CC[C@@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,,,BBB-,"InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23+,24+,25+,26+,27-,28+,29-,30-,31+,33-,34-,35+,36-,37-,38-,39+,40-,41-/m1/s1",,R27|R30|,training,,40,13
+B3DB_classification_98,compound 5,,CO[C@H]1CN(CC2Cc3ccc(NC(=O)C(C)C)cc3C2)CCC1n1c(C)nc2cc(C)ccc21,,-1.22,BBB-,"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,,41,2
+B3DB_classification_512,compound-10,,CO[C@@H]1CN(CC2Cc3ccc(C#N)cc3C2)CCC1n1c(C(C)(C)O)nc2cc(C)ccc21,,-0.05,BBB+,"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,,41,2
+B3DB_classification_105,y-g12 (bbcpd10),"4-(3-amino-1h-1,2,4-triazol-5-yl)-n,n-dimethylpyridin-2-amine",CN(C)c1cc(-c2n[nH]c(N)n2)ccn1,12889418.0,-1.17,BBB-,"InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)",,R40|R2|R2|R3|R4|R8|R12|R18|R20|R21|R25|R26|R27|R27|R35|R36|R38|R41|R43|R46|R47|R48|R49|R49|,training,,42,2
+B3DB_classification_6372,,,CN(C)c1cc(C2=N[C@H](N)NN2)ccn1,,,BBB-,"InChI=1S/C9H14N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5,9,14H,10H2,1-2H3,(H,12,13)/t9-/m0/s1",,R24|,training,,42,2
+B3DB_classification_107,chembl1950329,n-[1-(cyclohexylmethyl)-2-[(5-ethoxypyridin-2-yl)methyl]benzimidazol-5-yl]-n-methylthiophene-2-sulfonamide,CCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1,57390958.0,-1.15,BBB-,"InChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3",,R2|R2|R25|R27|R46|,training,,43,1
+B3DB_classification_108,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,-1.15,BBB-,"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,,44,2
+B3DB_classification_454,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,-0.13,BBB+,"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,,44,2
+B3DB_classification_109,miltefosine,hexadecyl 2-(trimethylazaniumyl)ethyl phosphate,CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C,3600.0,-1.14,BBB-,"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,,45,2
+B3DB_classification_213,2-o-methyl-paf (c),(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate,CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC,1393.0,-0.7,BBB+,"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,,45,2
+B3DB_classification_110,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,BBB-,"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,,46,3
+B3DB_classification_914,tripyrolidine,2-[(z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine,Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1,688585.0,0.77,BBB+,"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,,46,3
+B3DB_classification_7581,schembl11034921,(e)-3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid,Cc1ccc(C(=CCN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1,70499657.0,,BBB+,"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?",,R27|,training,,46,3
+B3DB_classification_116,norfloxacin,1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,4539.0,-1.1,BBB-,"InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)",,R2|R2|R25|R46|R42|,training,,47,41
+B3DB_classification_153,miloxacin,"5-methoxy-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid",COn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,37614.0,-0.92,BBB+,"InChI=1S/C12H9NO6/c1-17-13-4-7(12(15)16)11(14)6-2-9-10(3-8(6)13)19-5-18-9/h2-4H,5H2,1H3,(H,15,16)",,R18|R25|R26|R41|R3|R38|R40|R2|R2|R8|R21|R27|R27|R46|R47|,training,,47,41
+B3DB_classification_194,ofloxacin,"7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid",CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,4583.0,-0.76,BBB+,"InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)",,R2|R2|R25|R46|,training,,47,41
+B3DB_classification_230,nalidixicacid,"1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid",CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,4421.0,-0.66,BBB+,"InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)",,R2|R2|R8|R21|R27|R43|R46|R47|R40|R25|R41|R3|R38|,training,,47,41
+B3DB_classification_302,fleroxacin,"6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid",CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,3357.0,-0.43,BBB+,"InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)",,R2|R2|R20|R25|R27|R46|,training,,47,41
+B3DB_classification_433,pefloxacin,1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,51081.0,-0.16,BBB+,"InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)",,R2|R2|R20|R25|R46|,training,,47,41
+B3DB_classification_789,sparfloxacin,"5-amino-1-cyclopropyl-7-[(3r,5s)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid",C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,60464.0,0.41,BBB+,"InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+",,R20|R25|,training,,47,41
+B3DB_classification_1706,amfonelic-acid,"7-benzyl-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid",CCn1cc(C(=O)O)c(=O)c2ccc(Cc3ccccc3)nc21,2137.0,,BBB+,"InChI=1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(19-17(14)20)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,22,23)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,47,41
+B3DB_classification_1859,flupentixol,"7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid",CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,58258.0,,BBB-,"InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)",-1.0,R1|R13|R19|R28|R9|R24|R27|R27|R30|R36|,training,,47,41
+B3DB_classification_1860,sevoflurane,6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,56206.0,,BBB-,"InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)",-1.0,R1|R13|R19|R28|R9|R24|R27|R27|R30|R36|,training,,47,41
+B3DB_classification_2165,grepafloxacin,1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,72474.0,,BBB-,"InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)",-1.0,R1|R6|R23|R27|R30|,training,,47,41
+B3DB_classification_2317,trovafloxacin,"7-[(1r,5s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid",NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,62959.0,,BBB+,"InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?",-1.0,R1|R27|R27|R30|,training,,47,41
+B3DB_classification_2421,ciprofloxacin,1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,2764.0,,BBB-,"InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)",-1.0,R1|R13|R19|R28|R9|R14|R23|R24|R27|R27|R30|R36|,training,,47,41
+B3DB_classification_2591,temafloxacin,"1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid",CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,60021.0,,BBB-,"InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)",-1.0,R7|R29|,training,,47,41
+B3DB_classification_2908,,,CC12CC(N)[C@@H]1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2,,,BBB-,"InChI=1S/C19H21FN4O3/c1-19-5-14(21)12(19)7-23(8-19)17-13(20)4-10-15(25)11(18(26)27)6-24(9-2-3-9)16(10)22-17/h4,6,9,12,14H,2-3,5,7-8,21H2,1H3,(H,26,27)/t12-,14?,19?/m0/s1",-1.0,R13|,training,,47,41
+B3DB_classification_3595,"grepafloxacin, (s)-",1-cyclopropyl-6-fluoro-5-methyl-7-[(3s)-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid,Cc1c(F)c(N2CCN[C@@H](C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,9863636.0,,BBB-,"InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m0/s1",-1.0,R13|,training,,47,41
+B3DB_classification_3674,zinc100232307,"7-[(1s,5s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid",NC1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,6321305.0,,BBB+,"InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11-/m1/s1",-1.0,R13|R13|,training,,47,41
+B3DB_classification_4277,grepafloxacin,"7-(6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid",CC12CC(N)C1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2,21475371.0,,BBB-,"InChI=1S/C19H21FN4O3/c1-19-5-14(21)12(19)7-23(8-19)17-13(20)4-10-15(25)11(18(26)27)6-24(9-2-3-9)16(10)22-17/h4,6,9,12,14H,2-3,5,7-8,21H2,1H3,(H,26,27)",-1.0,R19|R27|,training,,47,41
+B3DB_classification_4317,sb204484,"5-amino-1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid",CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,5257.0,,BBB-,"InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)",-1.0,R19|R28|R14|R23|R27|R36|,training,,47,41
+B3DB_classification_5026,lomefloxacin,"1-ethyl-6,8-difluoro-7-[(3r)-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid",CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21,9843232.0,,BBB-,"InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)/t9-/m1/s1",,R9|R24|,training,,47,41
+B3DB_classification_5041,ofloxacin,,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)c(C(=O)O)c3c(=O)ccn1c23,,,BBB+,"InChI=1S/C18H20FN3O4/c1-10-9-26-17-15-12(11(23)3-4-22(10)15)13(18(24)25)14(19)16(17)21-7-5-20(2)6-8-21/h3-4,10H,5-9H2,1-2H3,(H,24,25)/t10-/m1/s1",,R9|,training,,47,41
+B3DB_classification_5048,zinc100232310,"7-[(1r,5r)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid",NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12,98079436.0,,BBB+,"InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11-/m0/s1",,R9|,training,,47,41
+B3DB_classification_5168,flumequine,"7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid",CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,3374.0,,BBB-,"InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)",,R14|,training,,47,41
+B3DB_classification_5246,oxolinic,"5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid",CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,4628.0,,BBB-,"InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)",,R14|,training,,47,41
+B3DB_classification_5247,rosoxacin,1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid,CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21,287180.0,,BBB-,"InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22)",,R14|R23|,training,,47,41
+B3DB_classification_5248,pipemidic,"8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid",CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,4831.0,,BBB-,"InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)",,R14|,training,,47,41
+B3DB_classification_5294,gemifloxacin,"7-[3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid",CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,72938.0,,BBB-,"InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)",,R14|,training,,47,41
+B3DB_classification_5298,354812-41-2,"7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid",COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,4259.0,,BBB-,"InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)",,R14|R23|,training,,47,41
+B3DB_classification_5299,gatifloxacin,1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,5379.0,,BBB-,"InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)",,R14|R15|R23|,training,,47,41
+B3DB_classification_5514,moxifloxacin,"7-[(4as,7as)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid",COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,152946.0,,BBB-,"InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1",,R15|,training,,47,41
+B3DB_classification_5674,nadifloxacin,"7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid",CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,4410.0,,BBB-,"InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)",,R23|,training,,47,41
+B3DB_classification_5785,gemifloxacin,"7-[(4e)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid",CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,9571107.0,,BBB-,"InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14-",,R23|,training,,47,41
+B3DB_classification_5870,prulifloxacin,"6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1h-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid",Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,65947.0,,BBB-,"InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28)",,R23|,training,,47,41
+B3DB_classification_5899,besifloxacin,7-(3-aminoazepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid,NC1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,22743624.0,,BBB-,"InChI=1S/C19H21ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,9-11H,1-6,8,22H2,(H,26,27)",,R23|,training,,47,41
+B3DB_classification_5900,tosufloxacin,"7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid",NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,5517.0,,BBB-,"InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)",,R23|,training,,47,41
+B3DB_classification_6603,ecenofloxacin,"7-[(1r,5s,6s)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid",C[C@@]12C[C@H](N)[C@@H]1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2,178066.0,,BBB-,"InChI=1S/C19H21FN4O3/c1-19-5-14(21)12(19)7-23(8-19)17-13(20)4-10-15(25)11(18(26)27)6-24(9-2-3-9)16(10)22-17/h4,6,9,12,14H,2-3,5,7-8,21H2,1H3,(H,26,27)/t12-,14-,19-/m0/s1",,R24|,training,,47,41
+B3DB_classification_7404,(s)-gatifloxacin,1-cyclopropyl-6-fluoro-8-methoxy-7-[(3s)-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid,COc1c(N2CCN[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,1150508.0,,BBB+,"InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m0/s1",,R27|,training,,47,41
+B3DB_classification_7405,,,COc1c2c(cc(F)c1N1C[C@@H]3CCCN[C@@H]3C1)C(=O)C(C(=O)O)=C[C@@H]2NC1CC1,,,BBB+,"InChI=1S/C22H26FN3O4/c1-30-21-18-13(20(27)14(22(28)29)8-16(18)25-12-4-5-12)7-15(23)19(21)26-9-11-3-2-6-24-17(11)10-26/h7-8,11-12,16-17,24-25H,2-6,9-10H2,1H3,(H,28,29)/t11-,16-,17+/m0/s1",,R27|,training,,47,41
+B3DB_classification_7504,grepafloxacin,,C[C@@]12C[C@H](N)[C@H]1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2,,,BBB-,"InChI=1S/C19H21FN4O3/c1-19-5-14(21)12(19)7-23(8-19)17-13(20)4-10-15(25)11(18(26)27)6-24(9-2-3-9)16(10)22-17/h4,6,9,12,14H,2-3,5,7-8,21H2,1H3,(H,26,27)/t12-,14+,19+/m1/s1",,R27|R30|,training,,47,41
+B3DB_classification_7734,trimethoprim,,CC1COc2c(N3CCN(C)CC3)c(F)c(C(=O)O)c3c(=O)ccn1c23,,,BBB+,"InChI=1S/C18H20FN3O4/c1-10-9-26-17-15-12(11(23)3-4-22(10)15)13(18(24)25)14(19)16(17)21-7-5-20(2)6-8-21/h3-4,10H,5-9H2,1-2H3,(H,24,25)",,R36|,training,,47,41
+B3DB_classification_7777,cinoxacin,"1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid",CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,2762.0,,BBB-,"InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)",,R14|R23|R27|,training,,47,41
+B3DB_classification_117,bromocriptine,"5-bromo-n-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12,2443.0,-1.1,BBB-,"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)",,R2|R2|R8|R12|R21|R25|R27|R27|R35|R47|R40|,training,,48,76
+B3DB_classification_118,bromocriptine,"(6ar,9r)-5-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,31101.0,-1.1,BBB-,"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1",,R39|R50|,training,,48,76
+B3DB_classification_119,ergotamine,,CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2C3=CC=CC4NC=CC(=C34)CC21,,-1.1,BBB-,"InChI=1S/C34H39N5O5/c1-33(32(42)39-27(16-20-8-4-3-5-9-20)31(41)38-15-7-12-28(38)34(39,43)44-33)36-30(40)22-17-24-23-10-6-11-25-29(23)21(13-14-35-25)18-26(24)37(2)19-22/h3-6,8-11,13-14,22,24-28,35,43H,7,12,15-19H2,1-2H3,(H,36,40)",,R2|R2|R25|R46|,training,,48,76
+B3DB_classification_251,bromocriptine,,CC(C)CC1C(=O)N2CCC[C@H]2C2O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,,-0.59,BBB+,"InChI=1S/C32H40BrN5O4/c1-16(2)12-25-29(40)37-11-7-10-23(37)30-38(25)31(41)32(42-30,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-24(20)36(5)15-18/h6,8-9,13,16-18,23-25,30,34H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23+,24-,25?,30?,32-/m1/s1",,R18|R26|R27|,training,,48,76
+B3DB_classification_715,66104-22-1,"9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline",CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21,4745.0,0.3,BBB+,"InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3",,R12|R25|R27|R35|R43|R46|R47|R2|R2|R27|R40|,training,,48,76
+B3DB_classification_716,pergolide,"(6ar,9r,10ar)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline",CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,47811.0,0.3,BBB+,"InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1",,R5|R21|R39|R50|R8|,training,,48,76
+B3DB_classification_1123,cabergoline,"(6ar,9r,10ar)-n-[3-(dimethylamino)propyl]-n-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,54746.0,,BBB+,"InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1",-1.0,R1|R27|R30|R37|R50|,training,,48,76
+B3DB_classification_1283,amesergide,"(9r)-n-cyclohexyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide",CC(C)n1cc2c3c(cccc31)C1C[C@@H](C(=O)NC3CCCCC3)CN(C)C1C2,60740.0,,BBB+,"InChI=1S/C25H35N3O/c1-16(2)28-15-17-13-23-21(20-10-7-11-22(28)24(17)20)12-18(14-27(23)3)25(29)26-19-8-5-4-6-9-19/h7,10-11,15-16,18-19,21,23H,4-6,8-9,12-14H2,1-3H3,(H,26,29)/t18-,21?,23?/m1/s1",-1.0,R1|R27|R30|,training,,48,76
+B3DB_classification_1561,quinagolidum [inn-latin],"3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2h-benzo[g]quinoline",CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21,55645.0,,BBB+,"InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3",-1.0,R1|R19|R14|R23|R27|R27|R30|,training,,48,76
+B3DB_classification_1583,lisuride,"3-[(6ar,9s)-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea",CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,28864.0,,BBB+,"InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1",-1.0,R1|R24|R27|R30|,training,,48,76
+B3DB_classification_1584,terguride,"3-[(6ar,9s,10ar)-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea",CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,443951.0,,BBB+,"InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1",-1.0,R1|R6|R27|R30|,training,,48,76
+B3DB_classification_1605,etisulergine,"(6ar,9s,10ar)-9-(diethylsulfamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline",CCN(CC)S(=O)(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,68847.0,,BBB+,"InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1",-1.0,R1|R6|R27|R30|,training,,48,76
+B3DB_classification_1823,"7-methyl-9-(pyridin-2-ylsulfanylmethyl)-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline","7-methyl-9-(pyridin-2-ylsulfanylmethyl)-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline",CN1CC(CSc2ccccn2)C=C2c3cccc4[nH]cc(c34)CC21,42610.0,,BBB+,"InChI=1S/C21H21N3S/c1-24-12-14(13-25-20-7-2-3-8-22-20)9-17-16-5-4-6-18-21(16)15(11-23-18)10-19(17)24/h2-9,11,14,19,23H,10,12-13H2,1H3",-1.0,R1|R19|R27|R27|R30|,training,,48,76
+B3DB_classification_1880,delergotrile,"2-[(6ar,9r)-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinolin-9-yl]acetonitrile",CN1C[C@@H](CC#N)CC2c3cccc4[nH]cc(c34)C[C@H]21,205970.0,,BBB+,"InChI=1S/C17H19N3/c1-20-10-11(5-6-18)7-14-13-3-2-4-15-17(13)12(9-19-15)8-16(14)20/h2-4,9,11,14,16,19H,5,7-8,10H2,1H3/t11-,14?,16+/m0/s1",-1.0,R1|R27|R30|,training,,48,76
+B3DB_classification_1881,mesulergine,"(6ar,9s,10ar)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline",CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,68848.0,,BBB+,"InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1",-1.0,R1|R6|R27|R30|,training,,48,76
+B3DB_classification_1884,dihydroergotamine,"(6ar,9r,10ar)-n-[(1s,2s,4r,7s)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,10531.0,,BBB-,"InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1",-1.0,R1|R24|R27|R30|,training,,48,76
+B3DB_classification_1885,romergoline,"4-[[(6ar,9s)-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione",CN1C[C@H](CN2CC(=O)NC(=O)C2)C=C2c3cccc4[nH]cc(c34)C[C@H]21,65898.0,,BBB+,"InChI=1S/C20H22N4O2/c1-23-8-12(9-24-10-18(25)22-19(26)11-24)5-15-14-3-2-4-16-20(14)13(7-21-16)6-17(15)23/h2-5,7,12,17,21H,6,8-11H2,1H3,(H,22,25,26)/t12-,17-/m1/s1",-1.0,R1|R6|R27|R30|,training,,48,76
+B3DB_classification_2676,zinc1531027,"(6as,9s,10as)-n-[3-(dimethylamino)propyl]-n-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",C=CCN1C[C@@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21,129359801.0,,BBB+,"InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m0/s1",-1.0,R13|,training,,48,76
+B3DB_classification_2812,,,CC(C)C[C@H]1C(=O)N2CCC[C@H]2C2(O)OC(NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@@H]4N(C)C3)(C(C)C)C(=O)N12,,,BBB-,"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24-,25-,31?,32?/m0/s1",-1.0,R13|,training,,48,76
+B3DB_classification_2829,,,CC(C)n1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)NC3CCCCC3)CN(C)[C@H]1C2,,,BBB+,"InChI=1S/C25H35N3O/c1-16(2)28-15-17-13-23-21(20-10-7-11-22(28)24(17)20)12-18(14-27(23)3)25(29)26-19-8-5-4-6-9-19/h7,10-11,15-16,18-19,21,23H,4-6,8-9,12-14H2,1-3H3,(H,26,29)/t18-,21-,23-/m0/s1",-1.0,R13|,training,,48,76
+B3DB_classification_3037,chembl1624111,"(6as,9s,10as)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline",CCCN1C[C@@H](CSC)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21,6604160.0,,BBB+,"InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m0/s1",-1.0,R13|,training,,48,76
+B3DB_classification_3038,"(3s,4as,10as)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2h-benzo[g]quinoline","(3s,4as,10as)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2h-benzo[g]quinoline",CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(O)cccc3C[C@@H]21,131706004.0,,BBB+,"InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19+/m1/s1",-1.0,R13|R27|,training,,48,76
+B3DB_classification_3066,"lisuride, r","3-[(6as,9s)-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea",CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1,6604356.0,,BBB+,"InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m0/s1",-1.0,R13|R27|,training,,48,76
+B3DB_classification_3067,lopac-t-165,"3-[(6as,9s,10as)-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea",CCN(CC)C(=O)N[C@H]1C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1,6604019.0,,BBB+,"InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16-,18-/m0/s1",-1.0,R13|,training,,48,76
+B3DB_classification_3075,,,CCN(CC)S(=O)(=O)N[C@H]1C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1,,,BBB+,"InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16-,18-/m0/s1",-1.0,R13|,training,,48,76
+B3DB_classification_3243,,,CN1C[C@@H](C(=O)NC2(C)OC3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21,,,BBB-,"InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26-,27-,32?,33?/m0/s1",-1.0,R13|,training,,48,76
+B3DB_classification_3244,,,CN1C[C@@H](CSc2ccccn2)C=C2c3cccc4[nH]cc(c34)C[C@@H]21,,,BBB+,"InChI=1S/C21H21N3S/c1-24-12-14(13-25-20-7-2-3-8-22-20)9-17-16-5-4-6-18-21(16)15(11-23-18)10-19(17)24/h2-9,11,14,19,23H,10,12-13H2,1H3/t14-,19-/m0/s1",-1.0,R13|,training,,48,76
+B3DB_classification_3245,,,CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@H]2c3cccc4c3c(cn4C)C[C@@H]21,,,BBB+,"InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15-,17-/m0/s1",-1.0,R13|,training,,48,76
+B3DB_classification_3247,,,CN1C[C@H](CC#N)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21,,,BBB+,"InChI=1S/C17H19N3/c1-20-10-11(5-6-18)7-14-13-3-2-4-15-17(13)12(9-19-15)8-16(14)20/h2-4,9,11,14,16,19H,5,7-8,10H2,1H3/t11-,14+,16+/m1/s1",-1.0,R13|,training,,48,76
+B3DB_classification_3248,,,CN1C[C@H](CN2CC(=O)NC(=O)C2)C=C2c3cccc4[nH]cc(c34)C[C@@H]21,,,BBB+,"InChI=1S/C20H22N4O2/c1-23-8-12(9-24-10-18(25)22-19(26)11-24)5-15-14-3-2-4-16-20(14)13(7-21-16)6-17(15)23/h2-5,7,12,17,21H,6,8-11H2,1H3,(H,22,25,26)/t12-,17+/m1/s1",-1.0,R13|,training,,48,76
+B3DB_classification_4119,"n-[3-(dimethylamino)propyl]-n-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide","n-[3-(dimethylamino)propyl]-n-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",C=CCN1CC(C(=O)N(CCCN(C)C)C(=O)NCC)CC2c3cccc4[nH]cc(c34)CC21,2512.0,,BBB+,"InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)",-1.0,R19|R6|R14|R23|R27|,training,,48,76
+B3DB_classification_4214,amesergide,"n-cyclohexyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide",CC(C)n1cc2c3c(cccc31)C1CC(C(=O)NC3CCCCC3)CN(C)C1C2,21982952.0,,BBB+,"InChI=1S/C25H35N3O/c1-16(2)28-15-17-13-23-21(20-10-7-11-22(28)24(17)20)12-18(14-27(23)3)25(29)26-19-8-5-4-6-9-19/h7,10-11,15-16,18-19,21,23H,4-6,8-9,12-14H2,1-3H3,(H,26,29)",-1.0,R19|R27|,training,,48,76
+B3DB_classification_4404,lysuride,"1,1-diethyl-3-(7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinolin-9-yl)urea",CCN(CC)C(=O)NC1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,3938.0,,BBB+,"InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)",-1.0,R19|R6|R14|R26|R27|,training,,48,76
+B3DB_classification_4405,lysuride,"1,1-diethyl-3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinolin-9-yl)urea",CCN(CC)C(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1,5406.0,,BBB+,"InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)",-1.0,R19|R23|R27|,training,,48,76
+B3DB_classification_4408,64795-23-9,"9-(diethylsulfamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline",CCN(CC)S(=O)(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1,21958023.0,,BBB+,"InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3",-1.0,R19|R27|,training,,48,76
+B3DB_classification_4461,delergotrile,"2-(7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinolin-9-yl)acetonitrile",CN1CC(CC#N)CC2c3cccc4[nH]cc(c34)CC21,12782962.0,,BBB+,"InChI=1S/C17H19N3/c1-20-10-11(5-6-18)7-14-13-3-2-4-15-17(13)12(9-19-15)8-16(14)20/h2-4,9,11,14,16,19H,5,7-8,10H2,1H3",-1.0,R19|R27|,training,,48,76
+B3DB_classification_4462,romergoline,"4-[(7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinolin-9-yl)methyl]piperazine-2,6-dione",CN1CC(CN2CC(=O)NC(=O)C2)C=C2c3cccc4[nH]cc(c34)CC21,19769471.0,,BBB+,"InChI=1S/C20H22N4O2/c1-23-8-12(9-24-10-18(25)22-19(26)11-24)5-15-14-3-2-4-16-20(14)13(7-21-16)6-17(15)23/h2-5,7,12,17,21H,6,8-11H2,1H3,(H,22,25,26)",-1.0,R19|R27|,training,,48,76
+B3DB_classification_4463,bdbm86527,"9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline",CN1CC(NS(=O)(=O)N(C)C)CC2c3cccc4c3c(cn4C)CC21,5251926.0,,BBB+,"InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3",-1.0,R19|R27|,training,,48,76
+B3DB_classification_4748,amesergide,"(6ar,9r,10ar)-n-cyclohexyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide",CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)NC3CCCCC3)CN(C)[C@@H]1C2,9821951.0,,BBB+,"InChI=1S/C25H35N3O/c1-16(2)28-15-17-13-23-21(20-10-7-11-22(28)24(17)20)12-18(14-27(23)3)25(29)26-19-8-5-4-6-9-19/h7,10-11,15-16,18-19,21,23H,4-6,8-9,12-14H2,1-3H3,(H,26,29)/t18-,21-,23-/m1/s1",,R6|,training,,48,76
+B3DB_classification_4807,quinagolide,"(3s,4as)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2h-benzo[g]quinoline",CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(O)cccc3CC21,9908699.0,,BBB+,"InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19?/m1/s1",,R6|,training,,48,76
+B3DB_classification_4851,delergotrile,"2-[(6ar,9r,10ar)-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinolin-9-yl]acetonitrile",CN1C[C@@H](CC#N)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,10264850.0,,BBB+,"InChI=1S/C17H19N3/c1-20-10-11(5-6-18)7-14-13-3-2-4-15-17(13)12(9-19-15)8-16(14)20/h2-4,9,11,14,16,19H,5,7-8,10H2,1H3/t11-,14+,16+/m0/s1",,R6|,training,,48,76
+B3DB_classification_4852,tiomergine,"(6ar,9r)-7-methyl-9-(pyridin-2-ylsulfanylmethyl)-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline",CN1C[C@H](CSc2ccccn2)C=C2c3cccc4[nH]cc(c34)C[C@H]21,9884658.0,,BBB+,"InChI=1S/C21H21N3S/c1-24-12-14(13-25-20-7-2-3-8-22-20)9-17-16-5-4-6-18-21(16)15(11-23-18)10-19(17)24/h2-9,11,14,19,23H,10,12-13H2,1H3/t14-,19-/m1/s1",,R6|,training,,48,76
+B3DB_classification_5014,ncgc00024584-03,"(6ar,9r)-5-bromo-n-[(2s,4r,7s)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",CC(C)C[C@H]1C(=O)N2CCCC2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,16758822.0,,BBB-,"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25?,31-,32+/m1/s1",,R9|,training,,48,76
+B3DB_classification_5033,dihydroergotamine,"(6ar,9r,10ar)-n-[(1s,2s,7s)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",CN1C[C@H](C(=O)NC2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,169002.0,,BBB-,"InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32?,33+/m1/s1",,R9|,training,,48,76
+B3DB_classification_5120,ergoloidmesylate,"n-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3CC4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12,522609.0,,BBB+,"InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)",,R14|,training,,48,76
+B3DB_classification_5175,mls000756415,"n-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,4140.0,,BBB-,"InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)",,R14|,training,,48,76
+B3DB_classification_5176,methysergide,"n-(1-hydroxybutan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide",CCC(CO)NC(=O)C1C=C2c3cccc4c3c(cn4C)CC2N(C)C1,4163.0,,BBB+,"InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)",,R14|R23|,training,,48,76
+B3DB_classification_5492,methylergonovine,"(6ar,9r)-n-[(2s)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,8226.0,,BBB-,"InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1",,R15|,training,,48,76
+B3DB_classification_5764,ergotamine,"n-(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)CC21,3251.0,,BBB+,"InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)",,R23|,training,,48,76
+B3DB_classification_6002,"(6as,9r,10ar)-n-[3-(dimethylamino)propyl]-n-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide","(6as,9r,10ar)-n-[3-(dimethylamino)propyl]-n-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]21,126968469.0,,BBB+,"InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23+/m1/s1",,R24|,training,,48,76
+B3DB_classification_6102,tocris-0427,"(6ar,9r)-5-bromo-n-[(1r,2s,4r,7s)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,5351252.0,,BBB-,"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25-,31-,32+/m1/s1",,R24|,training,,48,76
+B3DB_classification_6111,,,CC(C)n1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)NC3CCCCC3)CN(C)[C@@H]1C2,,,BBB+,"InChI=1S/C25H35N3O/c1-16(2)28-15-17-13-23-21(20-10-7-11-22(28)24(17)20)12-18(14-27(23)3)25(29)26-19-8-5-4-6-9-19/h7,10-11,15-16,18-19,21,23H,4-6,8-9,12-14H2,1-3H3,(H,26,29)/t18-,21-,23+/m0/s1",,R24|,training,,48,76
+B3DB_classification_6223,"(3r,4as,10as)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2h-benzo[g]quinoline","(3r,4as,10as)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2h-benzo[g]quinoline",CCCN1C[C@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(O)cccc3C[C@@H]21,124389587.0,,BBB+,"InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17-,19+/m1/s1",,R24|,training,,48,76
+B3DB_classification_6242,"3-[(6ar,9r,10as)-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea","3-[(6ar,9r,10as)-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea",CCN(CC)C(=O)N[C@@H]1C[C@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,12917885.0,,BBB+,"InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18-/m1/s1",,R24|,training,,48,76
+B3DB_classification_6248,,,CCN(CC)S(=O)(=O)N[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1,,,BBB+,"InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16-,18+/m1/s1",,R24|,training,,48,76
+B3DB_classification_6406,romergoline,"4-[[(6ar,9r)-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione",CN1C[C@@H](CN2CC(=O)NC(=O)C2)C=C2c3cccc4[nH]cc(c34)C[C@H]21,10569863.0,,BBB+,"InChI=1S/C20H22N4O2/c1-23-8-12(9-24-10-18(25)22-19(26)11-24)5-15-14-3-2-4-16-20(14)13(7-21-16)6-17(15)23/h2-5,7,12,17,21H,6,8-11H2,1H3,(H,22,25,26)/t12-,17+/m0/s1",,R24|R27|R30|,training,,48,76
+B3DB_classification_6408,18051-18-8,"2-[(6ar,9s,10ar)-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinolin-9-yl]acetonitrile",CN1C[C@H](CC#N)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,12782965.0,,BBB+,"InChI=1S/C17H19N3/c1-20-10-11(5-6-18)7-14-13-3-2-4-15-17(13)12(9-19-15)8-16(14)20/h2-4,9,11,14,16,19H,5,7-8,10H2,1H3/t11-,14-,16-/m1/s1",,R24|,training,,48,76
+B3DB_classification_6409,pdsp1_001705,"(6as,9r)-7-methyl-9-(pyridin-2-ylsulfanylmethyl)-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline",CN1C[C@H](CSc2ccccn2)C=C2c3cccc4[nH]cc(c34)C[C@@H]21,23955947.0,,BBB+,"InChI=1S/C21H21N3S/c1-24-12-14(13-25-20-7-2-3-8-22-20)9-17-16-5-4-6-18-21(16)15(11-23-18)10-19(17)24/h2-9,11,14,19,23H,10,12-13H2,1H3/t14-,19+/m1/s1",,R24|,training,,48,76
+B3DB_classification_6410,"(6ar,9r,10ar)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline","(6ar,9r,10ar)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline",CN1C[C@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,124356113.0,,BBB+,"InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15-,17-/m1/s1",,R24|,training,,48,76
+B3DB_classification_6800,pergolide,,CCCN1C[C@@H](CSC)CC2c3cccc4[nH]cc(c34)C[C@@H]21,,,BBB+,"InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16?,18-/m0/s1",,R26|,training,,48,76
+B3DB_classification_6809,ergotamine,"(6ar,9r)-n-[(1s,2s,4r,7s)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,8223.0,,BBB+,"InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1",,R26|R34|,training,,48,76
+B3DB_classification_6861,cabergoline,,C=CCN1C[C@@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21,,,BBB+,"InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23+/m0/s1",,R27|R30|,training,,48,76
+B3DB_classification_6997,amesergide,,CC(C)n1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)NC3CCCCC3)CN(C)[C@@H]1C2,,,BBB+,"InChI=1S/C25H35N3O/c1-16(2)28-15-17-13-23-21(20-10-7-11-22(28)24(17)20)12-18(14-27(23)3)25(29)26-19-8-5-4-6-9-19/h7,10-11,15-16,18-19,21,23H,4-6,8-9,12-14H2,1-3H3,(H,26,29)/t18-,21+,23-/m1/s1",,R27|R30|,training,,48,76
+B3DB_classification_7112,pergolide,"(6ar,9s,10as)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline",CCCN1C[C@@H](CSC)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21,7048747.0,,BBB+,"InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18+/m0/s1",,R27|R30|,training,,48,76
+B3DB_classification_7113,quinagolide,"(3r,4ar,10ar)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2h-benzo[g]quinoline",CCCN1C[C@H](NS(=O)(=O)N(CC)CC)C[C@H]2Cc3c(O)cccc3C[C@H]21,5748816.0,,BBB+,"InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19+/m0/s1",,R27|R30|,training,,48,76
+B3DB_classification_7134,lisuride,"3-[(6as,9r)-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea",CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1,6321253.0,,BBB+,"InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m1/s1",,R27|R30|,training,,48,76
+B3DB_classification_7135,terguride,"3-[(6ar,9s,10as)-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea",CCN(CC)C(=O)N[C@H]1C[C@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,10359933.0,,BBB+,"InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16-,18+/m0/s1",,R27|R30|,training,,48,76
+B3DB_classification_7149,etisulergine,,CCN(CC)S(=O)(=O)N[C@H]1C[C@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,,,BBB+,"InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16-,18+/m0/s1",,R27|R30|,training,,48,76
+B3DB_classification_7220,cas-113-42-8,"(6as,9s)-n-[(2r)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",CC[C@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1,933785.0,,BBB+,"InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m0/s1",,R27|,training,,48,76
+B3DB_classification_7221,"(6as,9s)-n-[(2r)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide","(6as,9s)-n-[(2r)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide",CC[C@H](CO)NC(=O)[C@H]1C=C2c3cccc4c3c(cn4C)C[C@@H]2N(C)C1,124604785.0,,BBB+,"InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m0/s1",,R27|,training,,48,76
+B3DB_classification_7302,,,CN1C[C@@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21,,,BBB+,"InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27-,32+,33-/m0/s1",,R27|,training,,48,76
+B3DB_classification_7303,,,CN1C[C@@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]21,,,BBB+,"InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23+,25-,26+,27-,32+,33-/m0/s1",,R27|,training,,48,76
+B3DB_classification_7304,delergotrile,"2-[(6ar,9r,10as)-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinolin-9-yl]acetonitrile",CN1C[C@@H](CC#N)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21,90679134.0,,BBB+,"InChI=1S/C17H19N3/c1-20-10-11(5-6-18)7-14-13-3-2-4-15-17(13)12(9-19-15)8-16(14)20/h2-4,9,11,14,16,19H,5,7-8,10H2,1H3/t11-,14-,16+/m0/s1",,R27|R30|,training,,48,76
+B3DB_classification_7305,gnf-pf-2303,"(6ar,9s)-7-methyl-9-(pyridin-2-ylsulfanylmethyl)-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline",CN1C[C@@H](CSc2ccccn2)C=C2c3cccc4[nH]cc(c34)C[C@H]21,45488987.0,,BBB+,"InChI=1S/C21H21N3S/c1-24-12-14(13-25-20-7-2-3-8-22-20)9-17-16-5-4-6-18-21(16)15(11-23-18)10-19(17)24/h2-9,11,14,19,23H,10,12-13H2,1H3/t14-,19+/m0/s1",,R27|R30|,training,,48,76
+B3DB_classification_7306,mesulergine,"(6ar,9r,10as)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline",CN1C[C@H](NS(=O)(=O)N(C)C)C[C@H]2c3cccc4c3c(cn4C)C[C@H]21,6101855.0,,BBB+,"InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17-/m1/s1",,R27|R30|,training,,48,76
+B3DB_classification_7741,"1,1-diethyl-3-((6ar,9s)-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl)urea","3-[(6ar,9s)-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea",CCN(CC)C(=O)N[C@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,3065023.0,,BBB+,"InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16?,18+/m0/s1",,R37|,training,,48,76
+B3DB_classification_121,cytisine,"7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one",O=c1cccc2n1CC1CNCC2C1,22407.0,-1.09,BBB-,"InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2",,R2|R2|R8|R21|R25|R27|R40|R43|R46|R47|R4|,training,,49,8
+B3DB_classification_507,bromocytisine,"5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one",O=c1c(Br)ccc2n1CC1CNCC2C1,9807561.0,-0.05,BBB+,"InChI=1S/C11H13BrN2O/c12-9-1-2-10-8-3-7(4-13-5-8)6-14(10)11(9)15/h1-2,7-8,13H,3-6H2",,R2|R2|R8|R27|R40|R43|R47|R4|,training,,49,8
+B3DB_classification_508,3-bromocytisine,"12-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one",O=c1cccc2n1CC1CNC(Br)C2C1,75107290.0,-0.05,BBB+,"InChI=1S/C11H13BrN2O/c12-11-8-4-7(5-13-11)6-14-9(8)2-1-3-10(14)15/h1-3,7-8,11,13H,4-6H2",,R2|R2|R27|R25|R27|R46|,training,,49,8
+B3DB_classification_509,3-bromocytisine,"(1r,9r)-12-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one",O=c1cccc2n1C[C@H]1CNC(Br)[C@@H]2C1,45268400.0,-0.05,BBB+,"InChI=1S/C11H13BrN2O/c12-11-8-4-7(5-13-11)6-14-9(8)2-1-3-10(14)15/h1-3,7-8,11,13H,4-6H2/t7-,8-,11?/m1/s1",,R8|R21|,training,,49,8
+B3DB_classification_3782,"(1s,9s)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one","(1s,9s)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one",O=c1c(Br)ccc2n1C[C@@H]1CNC[C@@H]2C1,139269550.0,,BBB+,"InChI=1S/C11H13BrN2O/c12-9-1-2-10-8-3-7(4-13-5-8)6-14(10)11(9)15/h1-2,7-8,13H,3-6H2/t7-,8-/m0/s1",-1.0,R13|,training,,49,8
+B3DB_classification_3784,cytisine,"(1s,9s)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one",O=c1cccc2n1C[C@@H]1CNC[C@@H]2C1,442949.0,,BBB-,"InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9-/m0/s1",-1.0,R13|,training,,49,8
+B3DB_classification_3785,,,O=c1cccc2n1C[C@@H]1CN[C@@H](Br)[C@H]2C1,,,BBB+,"InChI=1S/C11H13BrN2O/c12-11-8-4-7(5-13-11)6-14-9(8)2-1-3-10(14)15/h1-3,7-8,11,13H,4-6H2/t7-,8-,11+/m0/s1",-1.0,R13|,training,,49,8
+B3DB_classification_4096,amoxicillin,"(1r,9s)-11-[5-(5-bromothiophen-2-yl)-1h-pyrazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one",O=C(c1cc(-c2ccc(Br)s2)[nH]n1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,100002171.0,,BBB-,"InChI=1S/C19H17BrN4O2S/c20-17-5-4-16(27-17)13-7-14(22-21-13)19(26)23-8-11-6-12(10-23)15-2-1-3-18(25)24(15)9-11/h1-5,7,11-12H,6,8-10H2,(H,21,22)/t11-,12+/m0/s1",-1.0,R16|R10|R10|,training,,49,8
+B3DB_classification_122,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,-1.08,BBB-,"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,,50,3
+B3DB_classification_5719,dronedarone,n-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,208898.0,,BBB-,"InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3",,R23|,training,,50,3
+B3DB_classification_7779,dofetilide,n-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,71329.0,,BBB-,"InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3",,R14|R15|R27|,training,,50,3
+B3DB_classification_125,127779-20-8,"n-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide",CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,3579812.0,-1.03,BBB-,"InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)",,R3|R25|R38|R41|R47|R40|R27|R2|R2|R4|,training,,51,11
+B3DB_classification_148,saquinavir,"(2s)-n-[(2s,3r)-4-[(3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide",CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,441243.0,-0.95,BBB+,"InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1",,R21|R8|R20|,training,,51,11
+B3DB_classification_151,nelfinavir mesylate,"n-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide",Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C,4451.0,-0.93,BBB+,"InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)",,R2|R2|R40|R25|R27|R47|R27|R4|,training,,51,11
+B3DB_classification_152,nelfinavir,,Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@@H](O)CN1CC2CCCCC2C[C@H]1C(=O)CNC(C)(C)C,,-0.93,BBB+,"InChI=1S/C33H47N3O4S/c1-22-26(15-10-16-29(22)37)32(40)35-27(21-41-25-13-6-5-7-14-25)31(39)20-36-19-24-12-9-8-11-23(24)17-28(36)30(38)18-34-33(2,3)4/h5-7,10,13-16,23-24,27-28,31,34,37,39H,8-9,11-12,17-21H2,1-4H3,(H,35,40)/t23?,24?,27-,28-,31-/m0/s1",,R25|,training,,51,11
+B3DB_classification_2167,nelfinavir,"(3s,4as,8as)-n-tert-butyl-2-[(2r,3r)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide",Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,64143.0,,BBB-,"InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1",-1.0,R1|R6|R9|R27|R27|R30|R30|R34|R36|,training,,51,11
+B3DB_classification_2777,chembl405969,"(2s)-n-[(2s,3s)-4-[(3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide",CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,466470.0,,BBB+,"InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33-/m0/s1",-1.0,R13|,training,,51,11
+B3DB_classification_3596,"(3s,4as,8as)-n-tert-butyl-2-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide","(3s,4as,8as)-n-tert-butyl-2-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide",Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,5279250.0,,BBB-,"InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29-/m0/s1",-1.0,R13|,training,,51,11
+B3DB_classification_6079,,,CC(C)(C)NC(=O)[C@H]1C[C@@H]2CCCC[C@H]2CN1C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,,,BBB-,"InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27-,30+,31-,32+,33-/m0/s1",,R24|,training,,51,11
+B3DB_classification_6657,,,Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)C,,,BBB-,"InChI=1S/C31H43N3O4S/c1-20(2)32-31(38)27-16-22-10-7-8-11-23(22)17-34(27)18-29(36)26(19-39-24-12-5-4-6-13-24)33-30(37)25-14-9-15-28(35)21(25)3/h4-6,9,12-15,20,22-23,26-27,29,35-36H,7-8,10-11,16-19H2,1-3H3,(H,32,38)(H,33,37)/t22-,23+,26-,27-,29+/m0/s1",,R24|,training,,51,11
+B3DB_classification_6658,,,Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@@H](O)CN1C[C@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C)(C)C,,,BBB-,"InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23-,26-,27-,29+/m1/s1",,R24|,training,,51,11
+B3DB_classification_6958,saquinavir,"(2r)-n-[(2r,3s)-4-[(3r,4ar,8ar)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide",CC(C)(C)NC(=O)[C@H]1C[C@H]2CCCC[C@H]2CN1C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,129626581.0,,BBB-,"InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m1/s1",,R27|R30|,training,,51,11
+B3DB_classification_126,vincristine,"methyl 11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-8-formyl-10-hydroxy-5-methoxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1,3717450.0,-1.03,BBB-,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3",,R40|R2|R2|R25|R47|,training,,52,19
+B3DB_classification_127,vincristine,"methyl (1r,9r,10s,11r,12r,19r)-11-acetyloxy-12-ethyl-4-[(13s,15s,17s)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,5978.0,-1.03,BBB-,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1",,R8|R21|,training,,52,19
+B3DB_classification_463,vinblastine,"methyl 11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1,3823887.0,-0.1,BBB+,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3",,R47|R2|R2|R27|R27|R40|,training,,52,19
+B3DB_classification_495,vinblastine,"methyl (1r,9r,10s,11r,12r,19r)-11-acetyloxy-12-ethyl-4-[(13s,15r,17s)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,13342.0,-0.07,BBB+,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1",,R8|R21|,training,,52,19
+B3DB_classification_592,vinblastine,,CC[C@@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@](CC)(C45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C2)C1,,0.07,BBB+,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37?,38?,39+,42+,43+,44+,45+,46-/m0/s1",,R25|,training,,52,19
+B3DB_classification_1688,vindesine,"methyl (13s,15s,17s)-13-[(1r,9r,10s,11r,12r,19r)-10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate",CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,40839.0,,BBB-,"InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1",-1.0,R1|R6|R23|R27|R30|,training,,52,19
+B3DB_classification_2983,,,CCC1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3C(O)(C(=O)OC)[C@@H](OC(C)=O)C5(CC)C=CCN6CCC43[C@H]65)C2)C1,,,BBB+,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42?,43?,44?,45?,46?/m1/s1",-1.0,R13|,training,,52,19
+B3DB_classification_2984,,,CCC1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3C(O)(C(N)=O)[C@@H](O)C5(CC)C=CCN6CCC43[C@H]65)C2)C1,,,BBB-,"InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34-,35+,36+,39?,40?,41?,42?,43?/m1/s1",-1.0,R13|,training,,52,19
+B3DB_classification_2985,,,CCC1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3C(O)(C(=O)OC)[C@@H](OC(C)=O)C5(CC)C=CCN6CCC43[C@H]65)C2)C1,,,BBB-,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39+,42?,43?,44?,45?,46?/m1/s1",-1.0,R13|,training,,52,19
+B3DB_classification_4360,desacetylvinblastine amide,"methyl 13-(10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate",CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(N)=O)C(O)C5(CC)C=CCN6CCC43C65)C2)C1,429017.0,,BBB-,"InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)",-1.0,R19|R27|,training,,52,19
+B3DB_classification_4836,vinblastine,"methyl (9r,10s,11r,12r,19r)-11-acetyloxy-12-ethyl-4-[(15s,17s)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C2)C1,73896882.0,,BBB-,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44?,45?,46+/m1/s1",,R6|,training,,52,19
+B3DB_classification_5468,vinorelbine,"methyl (1r,9r,10s,11r,12r,19r)-11-acetyloxy-12-ethyl-4-[(12s,14r)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2,5311497.0,,BBB-,"InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1",,R15|,training,,52,19
+B3DB_classification_5685,vinorelbine,,CCC12C=CCN3CCC4(c5cc(C6(C(=O)OC)CC7C=C(C)CN(C7)c7c6[nH]c6ccccc76)c(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32,,,BBB-,"InChI=1S/C43H50N4O8/c1-8-40-14-11-16-46-17-15-41(35(40)46)28-19-29(32(52-5)20-31(28)45(4)36(41)43(51,39(50)54-7)37(40)55-25(3)48)42(38(49)53-6)21-26-18-24(2)22-47(23-26)33-27-12-9-10-13-30(27)44-34(33)42/h9-14,18-20,26,35-37,44,51H,8,15-17,21-23H2,1-7H3",,R23|,training,,52,19
+B3DB_classification_6302,,,CC[C@@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1,,,BBB-,"InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36+,39+,40+,41-,42-,43-/m0/s1",,R24|,training,,52,19
+B3DB_classification_6310,,,CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1,,,BBB-,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38-,39+,42-,43+,44-,45-,46-/m1/s1",,R24|,training,,52,19
+B3DB_classification_6311,,,CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1,,,BBB-,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38-,39+,42-,43+,44-,45-,46-/m1/s1",,R24|,training,,52,19
+B3DB_classification_7207,vinblastine,,CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1,,,BBB-,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38-,39+,42-,43+,44+,45+,46+/m1/s1",,R27|R30|,training,,52,19
+B3DB_classification_7208,vindesine,,CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1,,,BBB-,"InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34-,35-,36-,39-,40+,41+,42+,43+/m1/s1",,R27|R30|,training,,52,19
+B3DB_classification_7209,vincristine,,CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1,,,BBB-,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38-,39+,42-,43+,44+,45+,46+/m1/s1",,R27|R30|,training,,52,19
+B3DB_classification_131,ivermectin,"6'-butan-2-yl-21,24-dihydroxy-12-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,4330618.0,-1.0,BBB+,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3",,R47|,training,,53,9
+B3DB_classification_785,ivermectin 1a,,CC[C@H](C)[C@H]1O[C@@]2(CC[C@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)C=CC=C3COC4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,,0.4,BBB+,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/t25-,26+,28+,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41+,42-,43+,44-,45?,47-,48+/m0/s1",,R25|,training,,53,9
+B3DB_classification_1459,eqvalan,"(1r,5's,6r,6'r,8r,10e,12s,13s,14e,16e,20r,21r,24s)-6'-butan-2-yl-21,24-dihydroxy-12-[(2r,4s,5s,6s)-5-[(4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one;(1r,5's,6r,6'r,8r,10e,12s,13s,14e,16e,20r,21r,24s)-21,24-dihydroxy-12-[(2r,4s,5s,6s)-5-[(4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)CC1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](OC4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.CO[C@H]1CC(O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4CC(C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O,6435110.0,,BBB-,"InChI=1S/C48H74O14.C47H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3;11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25?,26-,28-,30-,31-,33+,34?,35-,36-,37-,38?,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33?,34-,35-,36-,37?,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1",-1.0,R1|R27|R30|,training,,53,9
+B3DB_classification_3398,,,CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](O[C@@H]3/C(C)=C/C[C@H]4C[C@@H](CC5(CC[C@H](C)[C@H](C(C)C)O5)O4)OC(=O)[C@H]4C=C(C)[C@H](O)[C@@H]5OC/C(=C\C=C\[C@@H]3C)C45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O,,,BBB-,"InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32-,33-,34+,35-,36-,37-,38+,39-,40-,41-,42-,43-,44-,46?,47?/m0/s1",-1.0,R13|,training,,53,9
+B3DB_classification_4524,70209-81-3,"21,24-dihydroxy-12-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",COC1CC(OC2C(C)OC(OC3C(C)=CCC4CC(CC5(CCC(C)C(C(C)C)O5)O4)OC(=O)C4C=C(C)C(O)C5OCC(=CC=CC3C)C45O)CC2OC)OC(C)C1O,5201207.0,,BBB-,"InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3",-1.0,R19|R27|,training,,53,9
+B3DB_classification_4903,ivermectin-ii,"(1r,4s,5's,6r,6'r,8r,12s,13s,20r,21r,24s)-21,24-dihydroxy-12-[(2r,4s,5s,6s)-5-[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C(C)=CC[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OCC(=CC=C[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O,3001671.0,,BBB-,"InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1",,R6|,training,,53,9
+B3DB_classification_6502,,,CO[C@H]1C[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3/C(C)=C\C[C@@H]4C[C@@H](C[C@@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@@H]5OC/C(=C\C=C\[C@H]3C)[C@@]45O)C[C@H]2OC)O[C@@H](C)[C@@H]1O,,,BBB-,"InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11+,26-14-,31-13+/t25-,27+,29+,30-,32-,33+,34+,35+,36-,37-,38+,39-,40+,41-,42-,43-,44+,46+,47-/m1/s1",,R24|,training,,53,9
+B3DB_classification_7190,,,CC[C@@H](C)[C@H]1[C@H](C)[C@H]2C[C@]3(C[C@@H]4C[C@H](C/C=C(/C)[C@@H](O[C@@H]5C[C@@H](OC)[C@@H](O[C@H]6C[C@@H](OC)[C@@H](O)[C@H](C)O6)[C@H](C)O5)[C@@H](C)C=CC=C5CO[C@@H]6[C@@H](O)C(C)=C[C@H](C(=O)O4)[C@]56O)O3)O[C@H]21,,,BBB+,"InChI=1S/C49H74O14/c1-11-24(2)40-28(6)34-22-48(63-45(34)40)21-33-18-32(62-48)16-15-26(4)43(25(3)13-12-14-31-23-56-46-41(50)27(5)17-35(47(52)59-33)49(31,46)53)60-39-20-37(55-10)44(30(8)58-39)61-38-19-36(54-9)42(51)29(7)57-38/h12-15,17,24-25,28-30,32-46,50-51,53H,11,16,18-23H2,1-10H3/b13-12?,26-15-,31-14?/t24-,25+,28-,29+,30+,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42+,43+,44+,45-,46-,48+,49-/m1/s1",,R27|,training,,53,9
+B3DB_classification_7398,eqvalan (ivermectin-ii),,CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](O[C@H]3C(C)=CC[C@H]4C[C@H](C[C@]5(CC[C@H](C)[C@H](C(C)C)O5)O4)OC(=O)[C@H]4C=C(C)[C@H](O)[C@H]5OCC(=CC=C[C@@H]3C)[C@]45O)C[C@H]2OC)O[C@H](C)[C@@H]1O,,,BBB-,"InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/t25-,27-,29+,30-,32-,33+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43-,44+,46+,47-/m0/s1",,R27|R30|,training,,53,9
+B3DB_classification_132,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,-1.0,BBB+,"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,,54,19
+B3DB_classification_713,,,CCC(NC(=O)c1c(C)c(-c2ccccc2)cc2ccccc12)c1ccccc1,,0.3,BBB+,"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,,54,19
+B3DB_classification_714,sb-222200,3-methyl-2-phenyl-n-(1-phenylpropyl)quinoline-4-carboxamide,CCC(NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1,3946663.0,0.3,BBB+,"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,,54,19
+B3DB_classification_717,sb222200,3-methyl-2-phenyl-n-[(1s)-1-phenylpropyl]quinoline-4-carboxamide,CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1,6604009.0,0.3,BBB+,"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,,54,19
+B3DB_classification_1670,skb-i,,CC[C@H](NC(=O)c1c(Cn2ccnc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,,,BBB-,"InChI=1S/C29H26N4O/c1-2-25(21-11-5-3-6-12-21)32-29(34)27-23-15-9-10-16-26(23)31-28(22-13-7-4-8-14-22)24(27)19-33-18-17-30-20-33/h3-18,20,25H,2,19H2,1H3,(H,32,34)/t25-/m0/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,54,19
+B3DB_classification_1671,talnetant,3-hydroxy-2-phenyl-n-[(1s)-1-phenylpropyl]quinoline-4-carboxamide,CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,5311424.0,,BBB+,"InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,54,19
+B3DB_classification_1672,sb 235375,2-[2-phenyl-4-[[(1s)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetic acid,CC[C@H](NC(=O)c1c(OCC(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,9846078.0,,BBB-,"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)/t21-/m0/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,54,19
+B3DB_classification_1673,skb-e,4-[2-phenyl-4-[[(1s)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxybutanoic acid,CC[C@H](NC(=O)c1c(OCCCC(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,9912474.0,,BBB-,"InChI=1S/C29H28N2O4/c1-2-23(20-12-5-3-6-13-20)31-29(34)26-22-16-9-10-17-24(22)30-27(21-14-7-4-8-15-21)28(26)35-19-11-18-25(32)33/h3-10,12-17,23H,2,11,18-19H2,1H3,(H,31,34)(H,32,33)/t23-/m0/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,54,19
+B3DB_classification_1674,chembl2113676,3-[3-(dimethylamino)propoxy]-2-phenyl-n-[(1s)-1-phenylpropyl]quinoline-4-carboxamide,CC[C@H](NC(=O)c1c(OCCCN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1,10695575.0,,BBB+,"InChI=1S/C30H33N3O2/c1-4-25(22-14-7-5-8-15-22)32-30(34)27-24-18-11-12-19-26(24)31-28(23-16-9-6-10-17-23)29(27)35-21-13-20-33(2)3/h5-12,14-19,25H,4,13,20-21H2,1-3H3,(H,32,34)/t25-/m0/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,54,19
+B3DB_classification_1675,skb-f,2-[2-oxo-2-[2-[2-phenyl-4-[[(1s)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylamino]ethyl]benzoic acid,CC[C@H](NC(=O)c1c(OCCNC(=O)Cc2ccccc2C(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,20679021.0,,BBB-,"InChI=1S/C36H33N3O5/c1-2-29(24-13-5-3-6-14-24)39-35(41)32-28-19-11-12-20-30(28)38-33(25-15-7-4-8-16-25)34(32)44-22-21-37-31(40)23-26-17-9-10-18-27(26)36(42)43/h3-20,29H,2,21-23H2,1H3,(H,37,40)(H,39,41)(H,42,43)/t29-/m0/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,54,19
+B3DB_classification_1676,skb-g,2-phenyl-n-[(1s)-1-phenylpropyl]-3-[2-[(2-pyridin-2-ylacetyl)amino]ethoxy]quinoline-4-carboxamide,CC[C@H](NC(=O)c1c(OCCNC(=O)Cc2ccccn2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,70250504.0,,BBB-,"InChI=1S/C34H32N4O3/c1-2-28(24-13-5-3-6-14-24)38-34(40)31-27-18-9-10-19-29(27)37-32(25-15-7-4-8-16-25)33(31)41-22-21-36-30(39)23-26-17-11-12-20-35-26/h3-20,28H,2,21-23H2,1H3,(H,36,39)(H,38,40)/t28-/m0/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,54,19
+B3DB_classification_1677,skb-h,,CC[C@H](NC(=O)c1c(OCCNC(=O)[C@@H]2CCCN2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,,,BBB-,"InChI=1S/C32H34N4O3/c1-2-25(22-12-5-3-6-13-22)36-32(38)28-24-16-9-10-17-26(24)35-29(23-14-7-4-8-15-23)30(28)39-21-20-34-31(37)27-18-11-19-33-27/h3-10,12-17,25,27,33H,2,11,18-21H2,1H3,(H,34,37)(H,36,38)/t25-,27-/m0/s1",-1.0,R1|R13|R28|R9|R24|R27|R30|,training,,54,19
+B3DB_classification_4350,skb-i,3-(imidazol-1-ylmethyl)-2-phenyl-n-(1-phenylpropyl)quinoline-4-carboxamide,CCC(NC(=O)c1c(Cn2ccnc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,44310680.0,,BBB-,"InChI=1S/C29H26N4O/c1-2-25(21-11-5-3-6-12-21)32-29(34)27-23-15-9-10-16-26(23)31-28(22-13-7-4-8-14-22)24(27)19-33-18-17-30-20-33/h3-18,20,25H,2,19H2,1H3,(H,32,34)",-1.0,R19|R27|R36|,training,,54,19
+B3DB_classification_4351,nalorphine,3-hydroxy-2-phenyl-n-(1-phenylpropyl)quinoline-4-carboxamide,CCC(NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,133090.0,,BBB+,"InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)",-1.0,R19|R27|R36|,training,,54,19
+B3DB_classification_4352,skb-e,4-[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]oxybutanoic acid,CCC(NC(=O)c1c(OCCCC(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,17944894.0,,BBB-,"InChI=1S/C29H28N2O4/c1-2-23(20-12-5-3-6-13-20)31-29(34)26-22-16-9-10-17-24(22)30-27(21-14-7-4-8-15-21)28(26)35-19-11-18-25(32)33/h3-10,12-17,23H,2,11,18-19H2,1H3,(H,31,34)(H,32,33)",-1.0,R19|R27|R36|,training,,54,19
+B3DB_classification_4353,chembl73284,3-[3-(dimethylamino)propoxy]-2-phenyl-n-(1-phenylpropyl)quinoline-4-carboxamide,CCC(NC(=O)c1c(OCCCN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1,17825875.0,,BBB+,"InChI=1S/C30H33N3O2/c1-4-25(22-14-7-5-8-15-22)32-30(34)27-24-18-11-12-19-26(24)31-28(23-16-9-6-10-17-23)29(27)35-21-13-20-33(2)3/h5-12,14-19,25H,4,13,20-21H2,1-3H3,(H,32,34)",-1.0,R19|R27|R36|,training,,54,19
+B3DB_classification_4354,chembl70250,2-phenyl-n-(1-phenylpropyl)-3-[2-(pyrrolidine-2-carbonylamino)ethoxy]quinoline-4-carboxamide,CCC(NC(=O)c1c(OCCNC(=O)C2CCCN2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,44310697.0,,BBB-,"InChI=1S/C32H34N4O3/c1-2-25(22-12-5-3-6-13-22)36-32(38)28-24-16-9-10-17-26(24)35-29(23-14-7-4-8-15-23)30(28)39-21-20-34-31(37)27-18-11-19-33-27/h3-10,12-17,25,27,33H,2,11,18-21H2,1H3,(H,34,37)(H,36,38)",-1.0,R19|R27|R36|,training,,54,19
+B3DB_classification_4355,chembl305241,2-[2-oxo-2-[2-[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]oxyethylamino]ethyl]benzoic acid,CCC(NC(=O)c1c(OCCNC(=O)Cc2ccccc2C(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,21710503.0,,BBB-,"InChI=1S/C36H33N3O5/c1-2-29(24-13-5-3-6-14-24)39-35(41)32-28-19-11-12-20-30(28)38-33(25-15-7-4-8-16-25)34(32)44-22-21-37-31(40)23-26-17-9-10-18-27(26)36(42)43/h3-20,29H,2,21-23H2,1H3,(H,37,40)(H,39,41)(H,42,43)",-1.0,R19|R27|R36|,training,,54,19
+B3DB_classification_4356,chembl69942,2-phenyl-n-(1-phenylpropyl)-3-[2-[(2-pyridin-2-ylacetyl)amino]ethoxy]quinoline-4-carboxamide,CCC(NC(=O)c1c(OCCNC(=O)Cc2ccccn2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,21710489.0,,BBB-,"InChI=1S/C34H32N4O3/c1-2-28(24-13-5-3-6-14-24)38-34(40)31-27-18-9-10-19-29(27)37-32(25-15-7-4-8-16-25)33(31)41-22-21-36-30(39)23-26-17-11-12-20-35-26/h3-20,28H,2,21-23H2,1H3,(H,36,39)(H,38,40)",-1.0,R19|R27|R36|,training,,54,19
+B3DB_classification_134,cadralazine,,CCOC(=O)NNc1ccc(N(CC(C)O)C(C)C)nn1,,-1.0,BBB+,"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,,55,2
+B3DB_classification_5743,cadralazine,ethyl n-[[6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl]amino]carbamate,CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1,2515.0,,BBB-,"InChI=1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19)",,R23|,training,,55,2
+B3DB_classification_135,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,-1.0,BBB+,"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,,56,5
+B3DB_classification_336,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,-0.31,BBB+,"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,,56,5
+B3DB_classification_387,222722-65-8,"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,-0.23,BBB+,"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,,56,5
+B3DB_classification_587,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)CC1,9821511.0,0.06,BBB+,"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,,56,5
+B3DB_classification_761,141060-39-1,"6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one",O=c1ccc(-c2c(-c3ccccc3)nn3ccccc23)nn1CCN1CCCCC1,10884606.0,0.38,BBB+,"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,,56,5
+B3DB_classification_136,ac1nfq3w,"2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione",CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O,4687521.0,-1.0,BBB+,"InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3",,R47|,training,,57,1
+B3DB_classification_137,156154-71-1,methyl 6-methyl-4-(3-nitroanilino)-2-oxocyclohex-3-ene-1-carboxylate,COC(=O)C1C(=O)C=C(Nc2cccc([N+](=O)[O-])c2)CC1C,15186924.0,-1.0,BBB+,"InChI=1S/C15H16N2O5/c1-9-6-11(8-13(18)14(9)15(19)22-2)16-10-4-3-5-12(7-10)17(20)21/h3-5,7-9,14,16H,6H2,1-2H3",,R2|R2|R4|R25|R40|R46|R47|,training,,58,27
+B3DB_classification_138,dm-44,"methyl (1s,6r)-6-methyl-4-(3-nitroanilino)-2-oxocyclohex-3-ene-1-carboxylate",COC(=O)[C@@H]1C(=O)C=C(Nc2cccc([N+](=O)[O-])c2)C[C@H]1C,10063598.0,-1.0,BBB+,"InChI=1S/C15H16N2O5/c1-9-6-11(8-13(18)14(9)15(19)22-2)16-10-4-3-5-12(7-10)17(20)21/h3-5,7-9,14,16H,6H2,1-2H3/t9-,14+/m1/s1",,R8|,training,,58,27
+B3DB_classification_150,156154-42-6,methyl 4-(4-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate,COC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2)CC1C,197322.0,-0.95,BBB+,"InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3",,R4|R47|R2|R2|R8|R40|,training,,58,27
+B3DB_classification_304,dibudipine,"ditert-butyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate",CC1=C(C(=O)OC(C)(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)(C)C)=C(C)N1,10252115.0,-0.42,BBB+,"InChI=1S/C23H30N2O6/c1-13-17(20(26)30-22(3,4)5)19(15-10-9-11-16(12-15)25(28)29)18(14(2)24-13)21(27)31-23(6,7)8/h9-12,19,24H,1-8H3",,R18|R26|R27|,training,,58,27
+B3DB_classification_428,2-oxo-4-[3-(trifluoromethoxy)anilino]-6-methyl-3-cyclohexene-1-carboxylic acid methyl ester,methyl 6-methyl-2-oxo-4-[3-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate,COC(=O)C1C(=O)C=C(Nc2cccc(OC(F)(F)F)c2)CC1C,15186911.0,-0.17,BBB+,"InChI=1S/C16H16F3NO4/c1-9-6-11(8-13(21)14(9)15(22)23-2)20-10-4-3-5-12(7-10)24-16(17,18)19/h3-5,7-9,14,20H,6H2,1-2H3",,R2|R2|R4|R25|R27|R40|R46|R47|,training,,58,27
+B3DB_classification_429,"methyl (1s,6r)-6-methyl-2-oxo-4-[3-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate","methyl (1s,6r)-6-methyl-2-oxo-4-[3-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate",COC(=O)[C@@H]1C(=O)C=C(Nc2cccc(OC(F)(F)F)c2)C[C@H]1C,10088796.0,-0.17,BBB+,"InChI=1S/C16H16F3NO4/c1-9-6-11(8-13(21)14(9)15(22)23-2)20-10-4-3-5-12(7-10)24-16(17,18)19/h3-5,7-9,14,20H,6H2,1-2H3/t9-,14+/m1/s1",,R8|,training,,58,27
+B3DB_classification_554,dm5,,COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cc2)C[C@@H]1C,,0.0,BBB+,"InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3/t9-,14-/m0/s1",,R2|R2|R25|R27|R46|,training,,58,27
+B3DB_classification_599,nimodipine,"3-o-(2-methoxyethyl) 5-o-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate",COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,4497.0,0.08,BBB+,"InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3",,R20|R25|,training,,58,27
+B3DB_classification_1633,felodipine,"5-o-ethyl 3-o-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate",CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,3333.0,,BBB-,"InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3",-1.0,R1|R7|R19|R6|R14|R27|R27|R29|R30|,training,,58,27
+B3DB_classification_3338,(r)-nicardipine,"5-o-[2-[benzyl(methyl)amino]ethyl] 3-o-methyl (4r)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate",COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1,6603948.0,,BBB-,"InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3/t24-/m1/s1",-1.0,R13|,training,,58,27
+B3DB_classification_3340,,,COC(=O)[C@@H]1C(O)=CC(Nc2ccc(Cl)cc2)=C[C@@H]1C,,,BBB+,"InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-9,14,17-18H,1-2H3/t9-,14-/m0/s1",-1.0,R13|,training,,58,27
+B3DB_classification_3341,,,COC(=O)[C@@H]1C(O)=CC(Nc2cccc(OC(F)(F)F)c2)=C[C@@H]1C,,,BBB+,"InChI=1S/C16H16F3NO4/c1-9-6-11(8-13(21)14(9)15(22)23-2)20-10-4-3-5-12(7-10)24-16(17,18)19/h3-9,14,20-21H,1-2H3/t9-,14-/m0/s1",-1.0,R13|,training,,58,27
+B3DB_classification_3342,,,COC(=O)[C@@H]1C(O)=CC(Nc2cccc([N+](=O)[O-])c2)=C[C@@H]1C,,,BBB+,"InChI=1S/C15H16N2O5/c1-9-6-11(8-13(18)14(9)15(19)22-2)16-10-4-3-5-12(7-10)17(20)21/h3-9,14,16,18H,1-2H3/t9-,14-/m0/s1",-1.0,R13|,training,,58,27
+B3DB_classification_5228,"2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester","diethyl 2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate",CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C,68733.0,,BBB-,"InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3",,R14|,training,,58,27
+B3DB_classification_5229,amlodipine besylate,"3-o-ethyl 5-o-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate",CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl,2162.0,,BBB-,"InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3",,R14|R15|,training,,58,27
+B3DB_classification_5284,lercanidipine,"5-o-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-o-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate",COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,65866.0,,BBB-,"InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3",,R14|,training,,58,27
+B3DB_classification_5506,nisoldipine,"3-o-methyl 5-o-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate",COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],4499.0,,BBB-,"InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3",,R15|,training,,58,27
+B3DB_classification_5689,clevidipine,"5-o-(butanoyloxymethyl) 3-o-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate",CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,153994.0,,BBB-,"InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3",,R23|,training,,58,27
+B3DB_classification_6467,(s)-nicardipine,"5-o-[2-[benzyl(methyl)amino]ethyl] 3-o-methyl (4s)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate",COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1,6604415.0,,BBB-,"InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3/t24-/m0/s1",,R24|R27|R30|,training,,58,27
+B3DB_classification_7167,felodipine,"5-o-ethyl 3-o-methyl (4r)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate",CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl,636806.0,,BBB-,"InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3/t15-/m1/s1",,R27|R30|,training,,58,27
+B3DB_classification_7168,nitrendipine,"5-o-ethyl 3-o-methyl (4r)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate",CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1,157704.0,,BBB-,"InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3/t16-/m1/s1",,R27|R30|,training,,58,27
+B3DB_classification_7169,lacidipine,"diethyl 2,6-dimethyl-4-[2-[(e)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate",CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,5311217.0,,BBB+,"InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+",,R27|,training,,58,27
+B3DB_classification_7354,(r)-nilvadipine,"3-o-methyl 5-o-propan-2-yl (4r)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate",COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1,10000147.0,,BBB+,"InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3/t16-/m1/s1",,R27|,training,,58,27
+B3DB_classification_7355,mmv001493,"3-o-methyl 5-o-propan-2-yl (4s)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate",COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc2nonc12,158617.0,,BBB+,"InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3/t16-/m0/s1",,R27|,training,,58,27
+B3DB_classification_7356,(s)-nisoldipine,"3-o-methyl 5-o-(2-methylpropyl) (4s)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate",COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)[C@H]1c1ccccc1[N+](=O)[O-],25273563.0,,BBB+,"InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3/t18-/m0/s1",,R27|,training,,58,27
+B3DB_classification_7357,,,COC(=O)C1=C(C)NC(C)=C(OC(C)=O)[C@H]1c1ccccc1[N+](=O)[O-],,,BBB+,"InChI=1S/C17H18N2O6/c1-9-14(17(21)24-4)15(16(10(2)18-9)25-11(3)20)12-7-5-6-8-13(12)19(22)23/h5-8,15,18H,1-4H3/t15-/m0/s1",,R27|,training,,58,27
+B3DB_classification_7364,,,COC(=O)c1c(C)cc([N+](=O)[O-])c(C(=O)OCCN(C)Cc2ccccc2)c1C1C=C(C)NC(C)=C1,,,BBB+,"InChI=1S/C27H31N3O6/c1-17-13-22(30(33)34)25(27(32)36-12-11-29(4)16-20-9-7-6-8-10-20)24(23(17)26(31)35-5)21-14-18(2)28-19(3)15-21/h6-10,13-15,21,28H,11-12,16H2,1-5H3",,R27|,training,,58,27
+B3DB_classification_139,amezinium,6-methoxy-1-phenylpyridazin-1-ium-4-amine,COc1cc(N)cn[n+]1-c1ccccc1,71927.0,-1.0,BBB+,"InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1",,R18|R26|R27|,training,,59,1
+B3DB_classification_140,-,,COc1cc2c(cc1CNC1C3CCN(C3)C1C(c1ccccc1)c1ccccc1)N(S(C)(=O)=O)CC2,,-1.0,BBB+,"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,,60,53
+B3DB_classification_159,161105-56-2,2-[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,-0.89,BBB+,"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,,60,53
+B3DB_classification_307,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,-0.42,BBB+,"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,,60,53
+B3DB_classification_326,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,-0.37,BBB+,"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,,60,53
+B3DB_classification_392,pfizer compound 16,1-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]pyrrolidin-2-one,COc1ccc(N2CCCC2=O)cc1CNC1CCCNC1c1ccccc1,22620062.0,-0.22,BBB+,"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,,60,53
+B3DB_classification_443,145741-95-3,n-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine,COc1ccc(S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1,19696721.0,-0.15,BBB+,"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,,60,53
+B3DB_classification_623,pfizer compound 20,"n-[[5-(3,5-dimethylpyrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine",COc1ccc(-n2nc(C)cc2C)cc1CNC1CCCNC1c1ccccc1,22620075.0,0.11,BBB+,"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,,60,53
+B3DB_classification_690,"gr 205171, vofopitant",n-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine,COc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCCNC1c1ccccc1,122033.0,0.24,BBB+,"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,,60,53
+B3DB_classification_732,-,,Cc1nc2cc(CNC3CCCNC3c3ccccc3)c(OC(C)C)cc2s1,,0.32,BBB+,"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,,60,53
+B3DB_classification_751,161499-49-6,"n-[[2-methoxy-5-(1,3-thiazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine",COc1ccc(-c2nccs2)cc1CNC1CCCNC1c1ccccc1,9907851.0,0.36,BBB+,"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,,60,53
+B3DB_classification_756,135095-42-0,2-benzhydryl-n-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine,COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1,9931510.0,0.37,BBB+,"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,,60,53
+B3DB_classification_763,l015600,"n-[(5-methoxy-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2c(c(CNC3CCCNC3c3ccccc3)c1)OCC2,44213642.0,0.39,BBB+,"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,,60,53
+B3DB_classification_766,,,COc1cc2c(c(CN[C@H]3CCCN[C@@H]3c3ccccc3)c1)OCC2,,0.39,BBB+,"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,,60,53
+B3DB_classification_788,pfizer compound 11,2-phenyl-n-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine,CC(C)Oc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1,9866153.0,0.41,BBB+,"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,,60,53
+B3DB_classification_808,147116-67-4,2-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)c1ccccc1,17905241.0,0.46,BBB+,"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,,60,53
+B3DB_classification_812,pfizer compound 17,"n-[(6-methoxy-2-methyl-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2sc(C)nc2cc1CNC1CCCNC1c1ccccc1,22620050.0,0.48,BBB+,"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,,60,53
+B3DB_classification_813,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)c1ccccc1,6426143.0,0.48,BBB+,"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,,60,53
+B3DB_classification_819,pfizer compound 19,"n-[(6-methoxy-2-methyl-1,3-benzoxazol-5-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2oc(C)nc2cc1CNC1CCCNC1c1ccccc1,22620080.0,0.49,BBB+,"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,,60,53
+B3DB_classification_877,pfizer compound 24,"n-[(2-cyclopropyl-6-methoxy-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2sc(C3CC3)nc2cc1CNC1CCCNC1c1ccccc1,22620085.0,0.62,BBB+,"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,,60,53
+B3DB_classification_879,145877-52-7,n-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,COc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1,9864647.0,0.63,BBB+,"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,,60,53
+B3DB_classification_944,pfizer compound 21,"n-[(2-tert-butyl-6-methoxy-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2sc(C(C)(C)C)nc2cc1CNC1CCCNC1c1ccccc1,22620091.0,0.85,BBB+,"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,,60,53
+B3DB_classification_948,145148-39-6,n-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine,COc1ccccc1CNC1CCCNC1c1ccccc1,18435769.0,0.87,BBB+,"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,,60,53
+B3DB_classification_953,145742-22-9,n-[[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,FC(F)Oc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1,10201984.0,0.88,BBB+,"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,,60,53
+B3DB_classification_973,pfizer compound 8,n-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-phenylpiperidin-3-amine,COc1ccc(C(C)C)cc1CNC1CCCNC1c1ccccc1,9902443.0,0.92,BBB+,"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,,60,53
+B3DB_classification_979,145742-01-4,n-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,CC(C)(C)c1ccc(OC(F)(F)F)c(CNC2CCCNC2c2ccccc2)c1,9909299.0,0.96,BBB+,"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,,60,53
+B3DB_classification_983,pfizer compound 6,n-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine,COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1,18533772.0,0.98,BBB+,"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,,60,53
+B3DB_classification_985,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,BBB+,"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,,60,53
+B3DB_classification_1019,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,BBB+,"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,,60,53
+B3DB_classification_1020,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,BBB+,"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,,60,53
+B3DB_classification_1032,pfizer compound 23,"n-[(6-methoxy-2-phenyl-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2sc(-c3ccccc3)nc2cc1CNC1CCCNC1c1ccccc1,22620066.0,1.26,BBB+,"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,,60,53
+B3DB_classification_2032,9-c15,,COc1cc2c(c(CN[C@@H]3CCCN[C@H]3c3ccccc3)c1)OCC2,,,BBB+,"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+/m1/s1",-1.0,R1|R28|R9|R24|R27|R30|,training,,60,53
+B3DB_classification_2790,schembl4916174,"(2s,3s)-n-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine",CC(C)(C)c1ccc(OC(F)(F)F)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1,10454013.0,,BBB+,"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/t19-,21-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_2823,chembl319301,"(2s,3s)-2-phenyl-n-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine",CC(C)Oc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,10272852.0,,BBB+,"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/t19-,21-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3409,"(2s,3s)-n-[(5-methoxy-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine","(2s,3s)-n-[(5-methoxy-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2c(c(CN[C@H]3CCCN[C@H]3c3ccccc3)c1)OCC2,70202583.0,,BBB+,"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",-1.0,R13|,training,,60,53
+B3DB_classification_3410,,,COc1cc2c(cc1CN[C@H]1C3CCN(C3)C1C(c1ccccc1)c1ccccc1)N(S(C)(=O)=O)CC2,,,BBB+,"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/t24?,29-,30?/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3411,,,COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)N(S(C)(=O)=O)[C@@H](C)C2,,,BBB+,"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/t16-,20-,23-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3417,schembl6230078,"(2s,3s)-n-[(6-methoxy-2-methyl-1,3-benzoxazol-5-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2oc(C)nc2cc1CN[C@H]1CCCN[C@H]1c1ccccc1,54329016.0,,BBB+,"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/t17-,21-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3418,schembl6230996,"(2s,3s)-n-[(6-methoxy-2-phenyl-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2sc(-c3ccccc3)nc2cc1CN[C@H]1CCCN[C@H]1c1ccccc1,53769590.0,,BBB+,"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/t21-,25-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3419,schembl6253205,"(2s,3s)-n-[(2-tert-butyl-6-methoxy-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2sc(C(C)(C)C)nc2cc1CN[C@H]1CCCN[C@H]1c1ccccc1,57298394.0,,BBB+,"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/t18-,22-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3420,schembl6227878,"(2s,3s)-n-[(6-methoxy-2-methyl-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2sc(C)nc2cc1CN[C@H]1CCCN[C@H]1c1ccccc1,57243330.0,,BBB+,"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/t17-,21-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3421,schembl6228490,"(2s,3s)-n-[(2-cyclopropyl-6-methoxy-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2sc(C3CC3)nc2cc1CN[C@H]1CCCN[C@H]1c1ccccc1,53949923.0,,BBB+,"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/t18-,22-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3423,chembl147619,"(2s,3s)-n-[[2-methoxy-5-(1,3-thiazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine",COc1ccc(-c2nccs2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,9929728.0,,BBB+,"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/t19-,21-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3424,schembl6227762,"(2s,3s)-n-[[5-(3,5-dimethylpyrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine",COc1ccc(-n2nc(C)cc2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,18717934.0,,BBB+,"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/t22-,24-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3425,schembl13875663,(3s)-2-benzhydryl-n-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine,COc1ccc(C(C)(C)C)cc1CN[C@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1,57660201.0,,BBB+,"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/t30-,31?/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3426,bqc3mqi0hr,"2-[3-[[[(2s,3s)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propan-2-ol",COc1ccc(C(C)(C)O)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1,10073453.0,,BBB+,"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/t29-,30-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3427,ezlopitant,"(2s,3s)-2-benzhydryl-n-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine",COc1ccc(C(C)C)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1,188927.0,,BBB+,"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/t30-,31-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3428,schembl6556766,"(2s,3s)-n-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-phenylpiperidin-3-amine",COc1ccc(C(C)C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,54571249.0,,BBB+,"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/t20-,22-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3433,schembl6554914,"n-(4,5-dimethyl-1,3-thiazol-2-yl)-n-[4-methoxy-3-[[[(2s,3s)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]methanesulfonamide",COc1ccc(N(c2nc(C)c(C)s2)S(C)(=O)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,54491112.0,,BBB+,"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/t22-,24-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3434,schembl6228099,"1-[4-methoxy-3-[[[(2s,3s)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]pyrrolidin-2-one",COc1ccc(N2CCCC2=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,54283995.0,,BBB+,"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/t20-,23-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3436,chembl343404,"(2s,3s)-n-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine",COc1ccc(S(C)(=O)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,10761962.0,,BBB+,"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/t18-,20-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3474,cp 99994,"(2s,3s)-n-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine",COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1,5311057.0,,BBB+,"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/t17-,19-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3619,"(2s,3s)-n-[(2-methyl-6-propan-2-yloxy-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine","(2s,3s)-n-[(2-methyl-6-propan-2-yloxy-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine",Cc1nc2cc(CN[C@H]3CCCN[C@H]3c3ccccc3)c(OC(C)C)cc2s1,139912281.0,,BBB+,"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/t19-,23-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_3657,schembl4918415,"(2s,3s)-n-[[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine",FC(F)Oc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,10001941.0,,BBB+,"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/t16-,18-/m0/s1",-1.0,R13|,training,,60,53
+B3DB_classification_141,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,-1.0,BBB+,"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,,61,1
+B3DB_classification_143,"celecoxib, celebrex",4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,2662.0,-1.0,BBB+,"InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)",,R18|R26|R27|,training,,62,1
+B3DB_classification_144,liarozole,6-[(3-chlorophenyl)-imidazol-1-ylmethyl]-1h-benzimidazole,Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1,60652.0,-1.0,BBB+,"InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)",,R2|R2|R25|R46|,training,,63,2
+B3DB_classification_5969,bifonazole,1-[phenyl-(4-phenylphenyl)methyl]imidazole,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,2378.0,,BBB-,"InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H",,R23|,training,,63,2
+B3DB_classification_145,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,-1.0,BBB+,"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,,64,1
+B3DB_classification_147,"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,-1.0,BBB+,"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,,65,1
+B3DB_classification_156,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,-0.9,BBB+,"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,,66,8
+B3DB_classification_232,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,-0.66,BBB+,"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,,66,8
+B3DB_classification_5185,bunazosin,"1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one",CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,2472.0,,BBB-,"InChI=1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22)",,R14|,training,,66,8
+B3DB_classification_5304,terazosin,"[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone",COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,5401.0,,BBB-,"InChI=1S/C19H25N5O4/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/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)",,R14|R15|R23|,training,,66,8
+B3DB_classification_5810,alfuzosin,"n-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide",COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,2092.0,,BBB-,"InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)",,R23|,training,,66,8
+B3DB_classification_7414,(s)-terazosin,"[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(2s)-oxolan-2-yl]methanone",COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC,969465.0,,BBB+,"InChI=1S/C19H25N5O4/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/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m0/s1",,R27|,training,,66,8
+B3DB_classification_7415,s-doxazosin,"[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(3s)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone",COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC,6604576.0,,BBB+,"InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/t20-/m0/s1",,R27|,training,,66,8
+B3DB_classification_7783,doxazosin mesylate,"[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone",COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,3157.0,,BBB-,"InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)",,R14|R15|R23|,training,,66,8
+B3DB_classification_158,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,,-0.9,BBB+,"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,,67,1012
+B3DB_classification_281,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,-0.5,BBB+,"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,,67,1012
+B3DB_classification_343,16a-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,-0.3,BBB+,"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,,67,1012
+B3DB_classification_346,16alpha-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,-0.3,BBB+,"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,,67,1012
+B3DB_classification_393,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,BBB+,"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,,67,1012
+B3DB_classification_394,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,-0.22,BBB+,"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,,67,1012
+B3DB_classification_421,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,-0.18,BBB+,"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,,67,1012
+B3DB_classification_422,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,BBB+,"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,,67,1012
+B3DB_classification_438,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,-0.15,BBB+,"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,,67,1012
+B3DB_classification_472,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,-0.1,BBB+,"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,,67,1012
+B3DB_classification_549,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)CCC12,5408.0,0.0,BBB+,"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,,67,1012
+B3DB_classification_781,tibolone,,C#CC1(O)CCC2C3C(C)CC4=C(CCC(=O)C4)C3CCC21,,0.4,BBB+,"InChI=1S/C20H26O2/c1-3-20(22)9-8-17-18(20)7-6-16-15-5-4-14(21)11-13(15)10-12(2)19(16)17/h1,12,16-19,22H,4-11H2,2H3",,R18|R26|R27|,training,,67,1012
+B3DB_classification_782,tibolone,"17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one",C#CC1(O)CCC2C3C(C)CC4=C(CCC(=O)C4)C3CCC21C,5470.0,0.4,BBB+,"InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3",,R3|R4|R12|R25|R27|R35|R36|R38|R41|R43|R46|R47|R49|R50|R2|R2|R27|R40|,training,,67,1012
+B3DB_classification_783,tibolone,"(7r,8r,9s,13s,14s,17r)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one",C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,444008.0,0.4,BBB+,"InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1",,R5|R21|R39|R44|R8|,training,,67,1012
+B3DB_classification_1069,nivazol(nivacortol),"(1s,14s,17r)-17-ethynyl-7-(4-fluorophenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol",C#C[C@]1(O)CC[C@H]2C3CCC4=Cc5c(cnn5-c5ccc(F)cc5)CC4(C)[C@H]3CCC21C,32336.0,,BBB+,"InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22?,23-,24-,26?,27?,28-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1070,norethindrone,"(8r,9s,10r,13s,14s,17r)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one",C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,6230.0,,BBB-,"InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1071,ethinyl estradiol,"(8r,9s,13s,14s,17r)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-diol",C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C,5991.0,,BBB-,"InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1",-1.0,R1|R7|R27|R29|R30|,training,,67,1012
+B3DB_classification_1072,mestranol,"(8r,9s,13s,14s,17r)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-ol",C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,6291.0,,BBB-,"InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1084,nicocortonida,"[2-[(1r,2r,10r,11s,12s,14s,15r)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate",C/C=C\C1O[C@]2(C(=O)COC(=O)c3ccncc3)CC[C@@]3(O1)[C@@H]1CCC4=CC(=O)CC[C@]4(C)[C@H]1[C@@H](O)C[C@]23C,6436148.0,,BBB+,"InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4-/t22-,23+,25?,26-,28+,29+,30-,31+/m1/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1090,isoprednidene,"(17r)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one",C=C1CC2C3C=CC4=CC(=O)CCC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)CO,71888.0,,BBB+,"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h4-5,9,15-17,19,23,25,27H,1,6-8,10-11H2,2-3H3/t15?,16?,17?,19?,20?,21?,22-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1091,prednylidene,"11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one",C=C1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO,11740.0,,BBB+,"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3",-1.0,R1|R19|R27|R27|R30|,training,,67,1012
+B3DB_classification_1094,fluprednidene,"(8s,9r,10s,13s,14s,17r)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-7,8,11,12,14,15-hexahydro-6h-cyclopenta[a]phenanthren-3-one",C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)[C@@]1(O)C(=O)CO,92921.0,,BBB+,"InChI=1S/C22H27FO5/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/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17?,19-,20-,21-,22-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1104,acrocinonide,"(4r,8s)-6-ethenyl-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",C=CC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)[C@]2(C(=O)CO)O1,176868.0,,BBB+,"InChI=1S/C24H29FO6/c1-4-20-30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,2)23(15,25)17(28)11-22(16,3)24(19,31-20)18(29)12-26/h4,7-9,15-17,19-20,26,28H,1,5-6,10-12H2,2-3H3/t15?,16?,17?,19-,20?,21?,22?,23?,24-/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1131,mifepristone,"(8s,11r,13s,14s,17s)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one",CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,55245.0,,BBB-,"InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1",-1.0,R1|R9|R24|R27|R30|,training,,67,1012
+B3DB_classification_1132,deprodone,"17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one",CC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,89339.0,,BBB+,"InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h6,8,10,15-18,24-25H,4-5,7,9,11H2,1-3H3",-1.0,R1|R19|R27|R27|R30|,training,,67,1012
+B3DB_classification_1133,algestone-acetonide,"8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one",CC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C,21075.0,,BBB+,"InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3",-1.0,R1|R19|R27|R27|R30|,training,,67,1012
+B3DB_classification_1135,endrysone (endrisone),"17-acetyl-11-hydroxy-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one",CC(=O)C1CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC12C,37049.0,,BBB+,"InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h7-8,10,12,15-17,19-20,25H,5-6,9,11H2,1-4H3",-1.0,R1|R19|R27|R30|,training,,67,1012
+B3DB_classification_1136,pregnenolone-succinate,"4-[(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl)oxy]-4-oxobutanoic acid",CC(=O)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)O)CCC4(C)C3CCC12C,20728.0,,BBB+,"InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)",-1.0,R1|R19|R27|R27|R30|,training,,67,1012
+B3DB_classification_1159,schembl1006384,"[(4s,6r,8s,9s,10r,13r,14s,17r)-4,6-dibromo-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate",CC(=O)OC1CC[C@@]2(C)C([C@@H]1Br)[C@H](Br)C[C@H]1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12,170366.0,,BBB+,"InChI=1S/C29H48Br2O2/c1-17(2)8-7-9-18(3)21-10-11-22-20-16-24(30)26-27(31)25(33-19(4)32)13-15-29(26,6)23(20)12-14-28(21,22)5/h17-18,20-27H,7-16H2,1-6H3/t18-,20+,21-,22+,23+,24-,25?,26?,27-,28-,29-/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1160,cormethasoneacetate (cormetasone-acetate),"[2-oxo-2-(6,6,9-trifluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-8,11,12,14,15,16-hexahydro-7h-cyclopenta[a]phenanthren-17-yl)ethyl] acetate",CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,71437196.0,,BBB+,"InChI=1S/C24H29F3O6/c1-12-7-15-16-9-22(25,26)17-8-14(29)5-6-20(17,3)23(16,27)18(30)10-21(15,4)24(12,32)19(31)11-33-13(2)28/h5-6,8,12,15-16,18,30,32H,7,9-11H2,1-4H3",-1.0,R1|R19|R27|R30|,training,,67,1012
+B3DB_classification_1161,fluazacort,"[2-[(12r)-12-fluoro-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC12C,29845.0,,BBB+,"InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17?,18?,19?,21?,22?,23?,24-,25?/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1163,dichlorisone-acetate,"[2-[(9r,17r)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC21C,6605.0,,BBB+,"InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16?,17?,18?,20?,21?,22-,23-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1164,isoflupredone-acetate,"[2-[(8s,9r,10s,11s,13s,14s,17r)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,224246.0,,BBB+,"InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1165,prednisolone acetate,"[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,5834.0,,BBB+,"InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1166,fludrocortisone acetate,"[2-[(8s,9r,10s,11s,13s,14s,17r)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,225609.0,,BBB+,"InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1167,cortisone acetate,"[2-[(8s,9s,10r,13s,14s,17r)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,5745.0,,BBB+,"InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1168,hydrocortisone-acetate,"[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,5744.0,,BBB+,"InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1169,methylprednisolone-acetate,"[2-[(6s,8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,5877.0,,BBB+,"InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1170,chloroprednisone-acetate,"[2-[(6s,8s,9s,10r,13s,14s,17r)-6-chloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C,235970.0,,BBB+,"InChI=1S/C23H27ClO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17,20,29H,5,7,9-11H2,1-3H3/t14-,15-,17-,20+,21-,22-,23-/m0/s1",-1.0,R1|R1|R27|R30|,training,,67,1012
+B3DB_classification_1171,betamethasone-acetate,"[2-[(8s,9r,10s,11s,13s,14s,16s,17r)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,443967.0,,BBB+,"InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1172,cortivazol,"[2-[(1s,2r,13s,14s,16r,17r,18s,20s)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,66249.0,,BBB+,"InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1173,paramethasone-acetate,"[2-[(6s,8s,9s,10r,11s,13s,14s,16r,17r)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,443928.0,,BBB+,"InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1174,triamcinolone-diacetate,"[2-[(8s,9r,10s,11s,13s,14s,16r,17s)-16-acetyloxy-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,6216.0,,BBB+,"InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1175,betamethasone-acetate(dexamethasone-acetate),"[(8s,9r,10s,11s,13s,14s,16s,17r)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate",CC(=O)OCC(=O)[C@@]1(OC(=O)C(C)C)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,111080.0,,BBB+,"InChI=1S/C28H37FO7/c1-15(2)24(34)36-28(23(33)14-35-17(4)30)16(3)11-21-20-8-7-18-12-19(31)9-10-25(18,5)27(20,29)22(32)13-26(21,28)6/h9-10,12,15-16,20-22,32H,7-8,11,13-14H2,1-6H3/t16-,20-,21-,22-,25-,26-,27-,28-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1176,dexamethasone-acefurate,"[(8s,9r,10s,11s,13s,14s,16r,17r)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate",CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,656777.0,,BBB+,"InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23+,26+,27+,28+,29+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1177,diflorasone diacetate,"[2-[(6s,8s,9r,10s,11s,13s,14s,16s,17r)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,71414.0,,BBB+,"InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1178,deflazacort,"[2-[(1s,2s,4r,8s,9s,11s,12s,13r)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,189821.0,,BBB+,"InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1179,cutisterol,"[2-[(4r,8s,12r)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CC(C=O)=C4C=C(OCCCl)CCC4(C)[C@@]3(F)C(O)CC12C,17794.0,,BBB+,"InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20?,21?,22?,24-,26?,27?,28+,29-/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1180,4533-89-5,"[2-[(4r,8s,12s,19s)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@H]3C(O)CC12C,20629.0,,BBB+,"InChI=1S/C26H33FO7/c1-13(28)32-12-20(31)26-21(33-23(2,3)34-26)10-16-15-9-18(27)17-8-14(29)6-7-24(17,4)22(15)19(30)11-25(16,26)5/h6-8,15-16,18-19,21-22,30H,9-12H2,1-5H3/t15?,16?,18-,19?,21+,22+,24?,25?,26+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1181,cicortonide,"[2-[(2s,4r,8s,12r)-16-(2-chloroethoxy)-19-cyano-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1C3CC(C#N)=C4C=C(OCCCl)CCC4(C)[C@@]3(F)C(O)CC12C,193972.0,,BBB+,"InChI=1S/C29H37ClFNO7/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21?,22?,24+,26?,27?,28-,29+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1182,fluocinonide,"[2-[(1s,2s,4r,8s,9s,11s,12r,13s,19s)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,9642.0,,BBB+,"InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1183,amcinonide,"[2-[(1s,2s,4r,8s,9s,11s,12r,13s)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-8-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,443958.0,,BBB+,"InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1184,clocortolone-acetate,"[2-[(6s,8s,10s,11s,13s,14s,16r,17s)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3(Cl)[C@@H](O)C[C@@]21C,3037082.0,,BBB+,"InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21-,22+,23+,24?/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1197,fluperolone acetate,"[(2s)-1-[(8s,9r,10s,11s,13s,14s,17r)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] acetate",CC(=O)O[C@@H](C)C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,66257.0,,BBB+,"InChI=1S/C24H31FO6/c1-13(31-14(2)26)20(29)23(30)10-8-17-18-6-5-15-11-16(27)7-9-21(15,3)24(18,25)19(28)12-22(17,23)4/h7,9,11,13,17-19,28,30H,5-6,8,10,12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1202,fluorometholone acetate,"[(6s,8s,9r,10s,11s,13s,14s,17r)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate",CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,240767.0,,BBB+,"InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1204,fluorometholone,"(6s,8s,9r,10s,11s,13s,14s,17r)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,9878.0,,BBB+,"InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1205,doxibetasol,"(8s,9r,10s,11s,13s,14s,16s,17r)-17-acetyl-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,71106.0,,BBB+,"InChI=1S/C22H29FO4/c1-12-9-17-16-6-5-14-10-15(25)7-8-19(14,3)21(16,23)18(26)11-20(17,4)22(12,27)13(2)24/h7-8,10,12,16-18,26-27H,5-6,9,11H2,1-4H3/t12-,16-,17-,18-,19-,20-,21-,22-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1206,descinolone(descinolone-acetonide),"(8s,9r,10s,11s,13s,14s,16r,17s)-17-acetyl-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,250822.0,,BBB+,"InChI=1S/C21H27FO5/c1-11(23)21(27)16(25)9-15-14-5-4-12-8-13(24)6-7-18(12,2)20(14,22)17(26)10-19(15,21)3/h6-8,14-17,25-27H,4-5,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21+/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1207,algestone,"(8r,9s,10r,13s,14s,16r,17s)-17-acetyl-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one",CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,11687.0,,BBB+,"InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1208,pregnanolone,"1-[(3r,5r,8r,9s,10s,13s,14s,17s)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone",CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,31402.0,,BBB+,"InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1209,alphaxalone,"(3r,5s,8s,9s,10s,13s,14s,17s)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one",CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,104845.0,,BBB+,"InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1210,ganaxolone,"1-[(3r,5s,8r,9s,10s,13s,14s,17s)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone",CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C,6918305.0,,BBB+,"InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1211,schembl1554894,"1-[(1s,2r,8r,10s,11s,14s,15s)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone",CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C45CC4CC[C@]5(C)[C@H]3CC[C@]12C,205953.0,,BBB+,"InChI=1S/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13?,14-,15+,16-,17-,18+,19+,20+,21?/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1212,medrysone,"(6s,8s,9s,10r,11s,13s,14s,17s)-17-acetyl-11-hydroxy-6,10,13-trimethyl-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]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,247839.0,,BBB+,"InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1226,tixocortol-pivalate,"s-[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanethioate",CC(C)(C)C(=O)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,15052414.0,,BBB+,"InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1228,prednisolone-tebutate,"[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3,3-dimethylbutanoate",CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,93055.0,,BBB+,"InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1229,triamcinolone-hexacetonide,"[2-[(1s,2s,4r,8s,9s,11s,12r,13s)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3,3-dimethylbutanoate",CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,21826.0,,BBB+,"InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1245,ciclesonide,"[2-[(1s,2s,4r,6r,8s,9s,11s,12s,13r)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate",CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,6918155.0,,BBB+,"InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1297,triamcinolone benetonide,"[2-[(1s,2s,4r,8s,9s,11s,12r,13s)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3-benzamido-2-methylpropanoate",CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,62963.0,,BBB+,"InChI=1S/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,16-19H2,1-5H3,(H,37,41)/t20?,24-,25-,26-,28+,32-,33-,34-,35+/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1330,schembl25227,"(4r,8s,12r,19s)-11,12-dichloro-19-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)[C@@]4(Cl)C(Cl)CC3(C)[C@]2(C(=O)CO)O1,19406.0,,BBB+,"InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13?,14?,16-,17?,19+,21?,22?,23-,24+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1331,tralonide,"(4r,8s,11s,12r,19s)-11,12-dichloro-19-fluoro-8-(2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)[C@@]4(Cl)[C@@H](Cl)CC3(C)[C@]2(C(=O)CF)O1,30606.0,,BBB+,"InChI=1S/C24H28Cl2F2O4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19H,8-11H2,1-4H3/t13?,14?,16-,17-,19+,21?,22?,23-,24+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1332,77326-96-6,"(1s,4r,8s,9s,11s,12s,19s)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;hydrate",CC1(C)O[C@@H]2CC3[C@@H]4C[C@H](F)C5=CC(=O)C=CC5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,53656.0,,BBB+,"InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14?,16-,17-,19+,20+,22?,23-,24+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1333,desonide,"(2s,4r,8s,12s)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5(C)[C@H]4C(O)CC3(C)[C@]2(C(=O)CO)O1,12536.0,,BBB+,"InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15?,16-,17?,19+,20+,22?,23?,24+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1334,drocinonide,"(2s,4r,8s,11s,12r)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one",CC1(C)O[C@@H]2C[C@H]3C4CCC5CC(=O)CCC5(C)[C@@]4(F)[C@@H](O)CC3(C)[C@]2(C(=O)CO)O1,16890.0,,BBB+,"InChI=1S/C24H35FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h13,15-17,19,26,28H,5-12H2,1-4H3/t13?,15?,16-,17-,19+,21?,22?,23-,24+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1335,triclonide,"(2s,4r,8s,11s,12r,19s)-11,12-dichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)O[C@@H]2C[C@H]3C4C[C@H](F)C5=CC(=O)C=CC5(C)[C@@]4(Cl)[C@@H](Cl)CC3(C)[C@]2(C(=O)CCl)O1,33627.0,,BBB+,"InChI=1S/C24H28Cl3FO4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,27)17(26)10-22(13,4)24(19,32-20)18(30)11-25/h5-7,13-14,16-17,19H,8-11H2,1-4H3/t13-,14?,16-,17-,19+,21?,22?,23-,24+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1336,ciprocinonida,"[2-[(2s,4r,8s,9s,11s,12r,13s,19s)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropanecarboxylate",CC1(C)O[C@@H]2C[C@H]3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)C2CC2)O1,42768.0,,BBB+,"InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3/t16-,17?,19-,20-,22+,25-,26-,27-,28+/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1337,triamcinolone acetonide,"(1s,2s,4r,8s,9s,11s,12r,13s)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,6436.0,,BBB+,"InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1338,triamcinolone furetonide,"[2-[(1s,2s,4r,8s,9s,11s,12r,13s)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-benzofuran-2-carboxylate",CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)c2cc3ccccc3o2)O1,62964.0,,BBB+,"InChI=1S/C33H35FO8/c1-29(2)41-27-15-22-21-10-9-19-14-20(35)11-12-30(19,3)32(21,34)25(36)16-31(22,4)33(27,42-29)26(37)17-39-28(38)24-13-18-7-5-6-8-23(18)40-24/h5-8,11-14,21-22,25,27,36H,9-10,15-17H2,1-4H3/t21-,22-,25-,27+,30-,31-,32-,33+/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1339,halcinonide,"(1s,2s,4r,8s,9s,11s,12r,13s)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one",CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,443943.0,,BBB+,"InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1340,fluocinolone-acetonide,"(1s,2s,4r,8s,9s,11s,12r,13s,19s)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,6215.0,,BBB+,"InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1341,flurandrenolide,"(1s,2s,4r,8s,9s,11s,12s,13r,19s)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one",CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,15209.0,,BBB+,"InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1372,isoflupredone,"9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F,224001.0,,BBB+,"InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3",-1.0,R1|R19|R27|R27|R30|,training,,67,1012
+B3DB_classification_1373,alfadolonum [inn-latin],"(3r,5s,9s,14s)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one",CC12CC(=O)[C@H]3C(CC[C@H]4C[C@H](O)CCC43C)[C@@H]1CCC2C(=O)CO,71680.0,,BBB+,"InChI=1S/C21H32O4/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/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14?,15-,16?,19+,20?,21?/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1374,schembl1649910,"(9r,17r)-9,11-dichloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC12C=CC(=O)C=C1CCC1C3CC[C@](O)(C(=O)CO)C3(C)CC(Cl)[C@@]12Cl,23441.0,,BBB+,"InChI=1S/C21H26Cl2O4/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-24)19(14,2)10-16(22)21(15,18)23/h5,7,9,14-16,24,27H,3-4,6,8,10-11H2,1-2H3/t14?,15?,16?,18?,19?,20-,21-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1376,cortexolone(cortodoxonecortifen),"17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one",CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO,227112.0,,BBB+,"InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3",-1.0,R1|R19|R27|R27|R30|,training,,67,1012
+B3DB_classification_1379,amcinafide,"(2s,4r,6r,8s,11s,12r)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=CC43C)[C@@H]1C[C@H]1O[C@@](C)(c3ccccc3)O[C@]12C(=O)CO,23747.0,,BBB+,"InChI=1S/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3/t20?,21-,22-,24+,25?,26?,27+,28-,29+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1389,cortisuzol,"3-[2-[(1s,2r,13s,14s,16r,17r,18s,20s)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethoxy]carbonylbenzenesulfonic acid",CC1=C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2C[C@@H](C)[C@]3(O)C(=O)COC(=O)c2cccc(S(=O)(=O)O)c2)[C@@]2(C)Cc3cnn(-c4ccccc4)c3C=C12,3037936.0,,BBB+,"InChI=1S/C37H40N2O8S/c1-21-13-27-29-14-22(2)37(43,32(41)20-47-34(42)23-9-8-12-26(15-23)48(44,45)46)36(29,4)18-31(40)33(27)35(3)17-24-19-38-39(30(24)16-28(21)35)25-10-6-5-7-11-25/h5-13,15-16,19,22,27,29,31,33,40,43H,14,17-18,20H2,1-4H3,(H,44,45,46)/t22-,27+,29+,31+,33-,35+,36+,37+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1396,cormetasone,,CC1CC2C3CC(F)(F)C4=CC(=O)C=C[C@]4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,,,BBB+,"InChI=1S/C22H27F3O5/c1-11-6-13-14-8-20(23,24)15-7-12(27)4-5-18(15,2)21(14,25)16(28)9-19(13,3)22(11,30)17(29)10-26/h4-5,7,11,13-14,16,26,28,30H,6,8-10H2,1-3H3/t11?,13?,14?,16?,18-,19?,21?,22?/m0/s1",-1.0,R1|R19|R27|R30|,training,,67,1012
+B3DB_classification_1397,ft-0778082,"17-(2-chloroacetyl)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl,78383862.0,,BBB+,"InChI=1S/C22H27ClF2O4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3",-1.0,R1|R19|R27|R27|R30|,training,,67,1012
+B3DB_classification_1398,90566-53-3,"s-(fluoromethyl) 6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate",CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)SCF,4659387.0,,BBB+,"InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3",-1.0,R1|R19|R27|R27|R30|,training,,67,1012
+B3DB_classification_1399,clobetasol,"(9r,17r)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC2(C)[C@@]1(O)C(=O)CCl,32797.0,,BBB+,"InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12?,15?,16?,17?,19?,20?,21-,22-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1416,resocortol,"11,17-dihydroxy-10,13-dimethyl-17-propanoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one",CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,73656965.0,,BBB+,"InChI=1S/C22H32O4/c1-4-18(25)22(26)10-8-16-15-6-5-13-11-14(23)7-9-20(13,2)19(15)17(24)12-21(16,22)3/h11,15-17,19,24,26H,4-10,12H2,1-3H3",-1.0,R1|R19|R27|R30|,training,,67,1012
+B3DB_classification_1428,beclomethasonedipropionate(beclometasone-dipropionate),"[2-[(8s,9r,10s,11s,13s,14s,16s,17r)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate",CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C,21700.0,,BBB+,"InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1429,betamethasone-valerate,"[2-[(8s,9r,10s,11s,13s,14s,16s,17r)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate",CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,21800.0,,BBB+,"InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1430,alclometasone-dipropionate,"[2-[(7r,8s,9s,10r,11s,13s,14s,16r,17r)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate",CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl,636374.0,,BBB+,"InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1431,akos024419646,"[2-[(4r,8s,12r,19s)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate",CCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC12C,42761.0,,BBB+,"InChI=1S/C27H34F2O7/c1-6-22(33)34-13-20(32)27-21(35-23(2,3)36-27)11-15-16-10-18(28)17-9-14(30)7-8-24(17,4)26(16,29)19(31)12-25(15,27)5/h7-9,15-16,18-19,21,31H,6,10-13H2,1-5H3/t15?,16?,18-,19?,21+,24?,25?,26-,27+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1434,clobetasol-propionate,"[(8s,9r,10s,11s,13s,14s,16s,17r)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate",CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,32798.0,,BBB+,"InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1435,hydrocortisone-aceponate,"[(8s,9s,10r,11s,13s,14s,17r)-17-(2-acetyloxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] propanoate",CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,68921.0,,BBB+,"InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1436,methylprednisolone-aceponate,"[(6s,8s,9s,10r,11s,13s,14s,17r)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl] propanoate",CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,63019.0,,BBB+,"InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1437,amelometasone,"[(8s,9r,10s,11s,13s,14s,16s,17r)-9-fluoro-11-hydroxy-17-(2-methoxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate",CCC(=O)O[C@]1(C(=O)COC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,443880.0,,BBB+,"InChI=1S/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3/t15-,18-,19-,20-,23-,24-,25-,26-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1438,schembl144284,"[(6s,9r,11s,13s,16r,17r)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-methylsulfanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate",CCC(=O)O[C@]1(C(=O)SC)[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,51759.0,,BBB+,"InChI=1S/C25H32F2O5S/c1-6-20(30)32-25(21(31)33-5)13(2)9-15-16-11-18(26)17-10-14(28)7-8-22(17,3)24(16,27)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3/t13-,15?,16?,18+,19+,22?,23+,24+,25+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1439,schembl13773292,"[(6s,9r,10s,11s,13s,14s,16r,17r)-17-(chloromethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate",CCC(=O)O[C@]1(C(=O)SCCl)[C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,54581.0,,BBB+,"InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16?,18+,19+,22+,23+,24+,25+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1440,fluticasone propionate,"[(6s,8s,9r,10s,11s,13s,14s,16r,17r)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate",CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,444036.0,,BBB+,"InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1475,amcinafal,"(2s,4r,8s,11s,12r)-6,6-diethyl-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CCC1(CC)O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5(C)[C@@]4(F)[C@@H](O)CC3(C)[C@]2(C(=O)CO)O1,19823.0,,BBB+,"InChI=1S/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3/t17?,18-,19-,21+,22?,23?,25-,26+/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1490,clobetasone butyrate,"[(8s,9r,10s,13s,14s,16s,17r)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6h-cyclopenta[a]phenanthren-17-yl] butanoate",CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,71386.0,,BBB+,"InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1491,hydrocortisone-butyrate,"[(8s,9s,10r,11s,13s,14s,17r)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] butanoate",CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,26133.0,,BBB+,"InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1492,hydrocortisone-buteprate,"[(8s,9s,10r,11s,13s,14s,17r)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] butanoate",CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,636398.0,,BBB+,"InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1493,amebucort,"[(6s,8s,9s,10r,11s,13s,14s,17r)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] butanoate",CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,3086167.0,,BBB+,"InChI=1S/C28H40O7/c1-6-7-24(33)35-28(23(32)15-34-17(3)29)11-9-20-19-12-16(2)21-13-18(30)8-10-26(21,4)25(19)22(31)14-27(20,28)5/h13,16,19-20,22,25,31H,6-12,14-15H2,1-5H3/t16-,19-,20-,22-,25+,26-,27-,28-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1494,difluprednate,"[(6s,8s,9r,10s,11s,13s,14s,17r)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate",CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,443936.0,,BBB+,"InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1495,icometasone-enbutate,"[(8s,9r,10s,11s,13s,14s,16r,17r)-17-(2-acetyloxyacetyl)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate",CCCC(=O)O[C@]1(C(=O)COC(C)=O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C,65877.0,,BBB+,"InChI=1S/C28H37ClO7/c1-6-7-24(34)36-28(23(33)15-35-17(3)30)16(2)12-21-20-9-8-18-13-19(31)10-11-25(18,4)27(20,29)22(32)14-26(21,28)5/h10-11,13,16,20-22,32H,6-9,12,14-15H2,1-5H3/t16-,20+,21+,22+,25+,26+,27+,28+/m1/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1496,domoprednate,"[(1r,4as,4bs,10ar,10bs,11s,12as)-1-acetyl-11-hydroxy-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-yl] butanoate",CCCC(=O)O[C@]1(C(C)=O)CCC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,68868.0,,BBB+,"InChI=1S/C26H36O5/c1-5-7-22(30)31-26(16(2)27)12-6-8-20-19-10-9-17-14-18(28)11-13-24(17,3)23(19)21(29)15-25(20,26)4/h11,13-14,19-21,23,29H,5-10,12,15H2,1-4H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1509,prednival,"[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl] pentanoate",CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,27123.0,,BBB+,"InChI=1S/C26H36O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h9,11,13,18-20,23,27,29H,4-8,10,12,14-15H2,1-3H3",-1.0,R1|R19|R27|R27|R30|,training,,67,1012
+B3DB_classification_1510,fluprednisolone-valerate,"[(17r)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl] pentanoate",CCCCC(=O)O[C@]1(C(=O)CO)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C,31779.0,,BBB+,"InChI=1S/C26H35FO6/c1-4-5-6-22(32)33-26(21(31)14-28)10-8-17-16-12-19(27)18-11-15(29)7-9-24(18,2)23(16)20(30)13-25(17,26)3/h7,9,11,16-17,19-20,23,28,30H,4-6,8,10,12-14H2,1-3H3/t16?,17?,19?,20?,23?,24?,25?,26-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1511,hydrocortisone-hemisuccinate,"[(17r)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] pentanoate",CCCCC(=O)O[C@]1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,42395.0,,BBB+,"InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18?,19?,20?,23?,24?,25?,26-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1512,betamethasone valerate,"[(8s,9r,10s,11s,13s,14s,16s,17r)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate",CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,16533.0,,BBB+,"InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1517,fluocortolone-21-hexanoat,"[2-(6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] hexanoate",CCCCCC(=O)OCC(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C,631364.0,,BBB+,"InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3",-1.0,R1|R19|R27|R27|R30|,training,,67,1012
+B3DB_classification_1530,prednisolone-steaglate,"[2-[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate",CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,71206.0,,BBB+,"InChI=1S/C41H64O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(45)49-29-37(46)48-28-35(44)41(47)25-23-33-32-21-20-30-26-31(42)22-24-39(30,2)38(32)34(43)27-40(33,41)3/h22,24,26,32-34,38,43,47H,4-21,23,25,27-29H2,1-3H3/t32-,33-,34-,38+,39-,40-,41-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1548,schembl25219,"butyl 2-(6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoacetate",CCCCOC(=O)C(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C,21872759.0,,BBB+,"InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3",-1.0,R1|R19|R19|R27|R27|R30|,training,,67,1012
+B3DB_classification_1549,fluocortin butyl,"butyl 2-[(6s,8s,9s,10r,11s,13s,14s,16r,17s)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate",CCCCOC(=O)C(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,15942715.0,,BBB+,"InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3/t14-,16+,17+,19+,20+,21-,22-,25+,26+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1573,itrocinonide,"[(1s)-1-ethoxycarbonyloxyethyl] (1s,2s,4r,6r,8s,9s,11s,13s,19s)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate",CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)C4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)O[C@H](C)OC(=O)OCC)O1,3038481.0,,BBB+,"InChI=1S/C29H38F2O9/c1-6-8-23-39-22-13-17-18-12-20(30)19-11-16(32)9-10-26(19,4)28(18,31)21(33)14-27(17,5)29(22,40-23)24(34)37-15(3)38-25(35)36-7-2/h9-11,15,17-18,20-23,33H,6-8,12-14H2,1-5H3/t15-,17-,18-,20-,21-,22+,23+,26-,27-,28?,29-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1574,rofleponide,"(1s,2s,4r,6r,8s,9s,11s,12r,13s,19s)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one",CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,3055174.0,,BBB+,"InChI=1S/C25H34F2O6/c1-4-5-21-32-20-10-14-15-9-17(26)16-8-13(29)6-7-22(16,2)24(15,27)18(30)11-23(14,3)25(20,33-21)19(31)12-28/h8,14-15,17-18,20-21,28,30H,4-7,9-12H2,1-3H3/t14-,15-,17-,18-,20+,21+,22-,23-,24-,25+/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1591,prednisolamate,"[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-(diethylamino)acetate",CCN(CC)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,21841.0,,BBB+,"InChI=1S/C27H39NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h9,11,13,19-21,24,30,33H,5-8,10,12,14-16H2,1-4H3",-1.0,R1|R19|R27|R27|R30|,training,,67,1012
+B3DB_classification_1592,hydrocortamate,"[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(diethylamino)acetate",CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,84088.0,,BBB+,"InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1644,loteprednol etabonate,"chloromethyl 17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-17-carboxylate",CCOC(=O)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,22227703.0,,BBB+,"InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3",-1.0,R1|R19|R27|R27|R30|,training,,67,1012
+B3DB_classification_1646,prednicarbate,"[2-[(8s,9s,10r,11s,13s,14s,17r)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate",CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,6714002.0,,BBB+,"InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1656,minaxolone,"1-[(2s,3s,5s,8s,9s,10s,11r,13s,14s,17s)-11-(dimethylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone",CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@H](N(C)C)C[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C[C@@H]1O,71960.0,,BBB+,"InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-17-19-11-10-18(15(2)27)25(19,4)13-20(23(17)24)26(5)6/h16-23,28H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1663,tipredane,"(8s,9r,10s,11s,13s,14s,17r)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CCS[C@]1(SC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,6917939.0,,BBB+,"InChI=1S/C22H31FO2S2/c1-5-27-21(26-4)11-9-16-17-7-6-14-12-15(24)8-10-19(14,2)22(17,23)18(25)13-20(16,21)3/h8,10,12,16-18,25H,5-7,9,11,13H2,1-4H3/t16-,17-,18-,19-,20-,21+,22-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1853,mazipredone,"(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpiperazin-1-yl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one",CN1CCN(CC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CC1,6064.0,,BBB+,"InChI=1S/C26H38N2O4/c1-24-8-6-18(29)14-17(24)4-5-19-20-7-9-26(32,25(20,2)15-21(30)23(19)24)22(31)16-28-12-10-27(3)11-13-28/h6,8,14,19-21,23,30,32H,4-5,7,9-13,15-16H2,1-3H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_1964,oxisopred,"methyl (1s,11s,14r)-14,17-dihydroxy-2,15-dimethyl-5,7-dioxotetracyclo[8.7.0.02,6.011,15]heptadec-3-ene-14-carboxylate",COC(=O)[C@@]1(O)CC[C@H]2C3CCC(=O)C4C(=O)C=CC4(C)[C@H]3C(O)CC21C,3047809.0,,BBB+,"InChI=1S/C21H28O6/c1-19-8-7-14(23)17(19)13(22)5-4-11-12-6-9-21(26,18(25)27-3)20(12,2)10-15(24)16(11)19/h7-8,11-12,15-17,24,26H,4-6,9-10H2,1-3H3/t11?,12-,15?,16+,17?,19?,20?,21-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_1974,flumoxonide,"(4r,8s,12r,19s)-8-(2,2-dimethoxyacetyl)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",COC(OC)C(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC12C,43220.0,,BBB+,"InChI=1S/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3/t14?,15?,17-,18?,19+,23?,24?,25-,26-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2090,timobesone,"s-methyl 9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate",CSC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,73215372.0,,BBB+,"InChI=1S/C22H29FO4S/c1-12-9-16-15-6-5-13-10-14(24)7-8-19(13,2)21(15,23)17(25)11-20(16,3)22(12,27)18(26)28-4/h7-8,10,12,15-17,25,27H,5-6,9,11H2,1-4H3",-1.0,R1|R19|R27|R27|R30|,training,,67,1012
+B3DB_classification_2091,dtxsid201000603,"[(8s,10s,11s,13s,14s,16s)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-methylsulfanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate",CSC(=O)C1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C,3033679.0,,BBB+,"InChI=1S/C24H31FO5S/c1-13-10-18-17-7-6-15-11-16(27)8-9-21(15,3)23(17,25)19(28)12-22(18,4)24(13,20(29)31-5)30-14(2)26/h8-9,11,13,17-19,28H,6-7,10,12H2,1-5H3/t13-,17-,18-,19-,21-,22-,23?,24?/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2101,meclorisone(meclorisone-dibutyrate),"(9r,16r,17r)-9,11-dichloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC2(C)[C@@]1(O)C(=O)CO,20852.0,,BBB+,"InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)21(15,24)17(23)10-20(16,3)22(12,28)18(27)11-25/h6-7,9,12,15-17,25,28H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,17?,19?,20?,21+,22+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2102,chembl63427,"(6s,9r,16r)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-3-one",C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(Cl)C(O)CC2(C)C1C(=O)CO,20969.0,,BBB+,"InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13?,14?,16+,18?,19?,20?,21?,22+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2103,clocortolone-pivalate,"[2-[(6s,9r,16r)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate",C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(Cl)C(O)CC2(C)C1C(=O)COC(=O)C(C)(C)C,36673.0,,BBB+,"InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16?,17?,19+,21?,22?,25?,26?,27+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2104,diflucortolonum [inn-latin],"(6s,9r,16r)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-3-one",C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC2(C)C1C(=O)CO,17455.0,,BBB+,"InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13?,14?,16+,18?,19?,20?,21?,22+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2105,halometasone,"(6s,8s,9r,10s,11s,13s,16r,17r)-2-chloro-6,9-difluoro-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]1CC2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,39745.0,,BBB+,"InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11?,12+,15+,17+,19+,20+,21+,22+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2107,locacorten,"[2-[(6s,9r,11s,14s,16r,17r)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate",C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C,16158.0,,BBB+,"InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17?,19+,20+,24?,25?,26+,27+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2108,mometasone,"(8s,9r,10s,11s,13s,14s,16r,17r)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-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(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl,441335.0,,BBB+,"InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_2109,dimesone,"(8s,9r,10s,11s,13s,14s,16r,17s)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16,17-tetramethyl-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(C)C(=O)CO,208841.0,,BBB+,"InChI=1S/C23H31FO4/c1-13-9-17-16-6-5-14-10-15(26)7-8-20(14,2)23(16,24)18(27)11-21(17,3)22(13,4)19(28)12-25/h7-8,10,13,16-18,25,27H,5-6,9,11-12H2,1-4H3/t13-,16+,17+,18+,20+,21+,22-,23+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2110,desoximetasone,"(8s,9r,10s,11s,13s,14s,16r,17s)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[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@H]1C(=O)CO,5311067.0,,BBB+,"InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_2111,halocortolone,"(6s,8s,10s,11s,13s,14s,16r,17s)-9-chloro-6,11-difluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-3-one",C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3(Cl)[C@@H](F)C[C@]2(C)[C@H]1C(=O)CO,214342.0,,BBB+,"InChI=1S/C22H27ClF2O3/c1-11-6-13-14-8-16(24)15-7-12(27)4-5-21(15,3)22(14,23)18(25)9-20(13,2)19(11)17(28)10-26/h4-5,7,11,13-14,16,18-19,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22?/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2112,flumethasone(flumetasoneanddiflorasone),"(6s,8s,9r,10s,11s,13s,14s,16r,17r)-6,9-difluoro-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]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,16490.0,,BBB+,"InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2113,diflucortolone pivalate,"[2-[(6s,8s,9r,10s,11s,13s,14s,16r,17s)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate",C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C,66381.0,,BBB+,"InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2114,paramethasone,"(6s,8s,9s,10r,11s,13s,14s,16r,17r)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one",C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,5875.0,,BBB+,"InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_2115,fluocortolone,"(6s,8s,9s,10r,11s,13s,14s,16r,17s)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one",C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,9053.0,,BBB+,"InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2119,dehydrocholic acid,"(4r)-4-[(5s,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid",C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,6674.0,,BBB-,"InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2126,clobetasone,"(8s,9r,10s,13s,14s,16s,17r)-17-(2-chloroacetyl)-9-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6h-cyclopenta[a]phenanthrene-3,11-dione",C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,71387.0,,BBB+,"InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19-,20-,21-,22-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2127,betamethasone-benzoate,"[(8s,9r,10s,11s,13s,14s,16s,17r)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate",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(OC(=O)c1ccccc1)C(=O)CO,5282492.0,,BBB+,"InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_2128,meprednisone,"(8s,9s,10r,13s,14s,16s,17r)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione",C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO,5284587.0,,BBB+,"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_2129,methylprednisolone hemisuccinate,"4-[2-[(6s,8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid",C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12,16923.0,,BBB+,"InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2136,methyltestosterone,"(8r,9s,10r,13s,14s,17s)-17-hydroxy-10,13,17-trimethyl-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]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,6010.0,,BBB-,"InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2137,halopredone(halopredone-acetate),"(6r,8s,10s,11s,13s,14s)-2-bromo-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",C[C@]12C=C(Br)C(=O)C=C1[C@H](F)C[C@H]1[C@@H]3CCC(O)(C(=O)CO)[C@@]3(C)C[C@H](O)C12F,93798.0,,BBB+,"InChI=1S/C21H25BrF2O5/c1-18-8-16(27)21(24)11(10(18)3-4-20(18,29)17(28)9-25)5-14(23)12-6-15(26)13(22)7-19(12,21)2/h6-7,10-11,14,16,25,27,29H,3-5,8-9H2,1-2H3/t10-,11-,14+,16-,18-,19-,20?,21?/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2138,aldosterone,"(8s,9s,10r,11s,13r,14s,17s)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde",C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12,5839.0,,BBB-,"InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1",-1.0,R1|R9|R27|R30|R36|,training,,67,1012
+B3DB_classification_2139,nandrolone,"(8r,9s,10r,13s,14s,17s)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-one",C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O,9904.0,,BBB-,"InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2140,estrone,"(8r,9s,13s,14s)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-one",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,5870.0,,BBB-,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2141,testolactone,"(4as,4br,10ar,10bs,12as)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3h-naphtho[2,1-f]chromene-2,8-dione",C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12,13769.0,,BBB-,"InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2142,oxandrolone,"(1s,3as,3br,5as,9as,9bs,11as)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-7-one",C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,5878.0,,BBB-,"InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1",-1.0,R1|R23|R27|R30|,training,,67,1012
+B3DB_classification_2143,naflocort hydrate,"(1s,2s,10s,11r,12s,14s,15s,24s)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate",C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4Cc5ccccc5C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,6917657.0,,BBB+,"InChI=1S/C29H33FO4/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3/t20-,22+,23+,24+,26+,27+,28-,29+/m1/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_2144,fluocinolone,"(6s,8s,9r,10s,11s,13s,14s,16r,17s)-6,9-difluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,91488.0,,BBB+,"InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15+,16-,18-,19-,20-,21-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2145,cloprednol,"(8s,9s,10r,11s,13s,14s,17r)-6-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8h-cyclopenta[a]phenanthren-3-one",C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,5284535.0,,BBB+,"InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13-,16-,18+,19-,20-,21-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2146,prednisolone hemisuccinate,"sodium;4-[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate",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)COC(=O)CCC(=O)O,656804.0,,BBB+,"InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_2147,corticosterone,"(8s,9s,10r,11s,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,5753.0,,BBB-,"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",-1.0,R1|R7|R27|R29|R30|R36|,training,,67,1012
+B3DB_classification_2148,hydrocortisone-hemisuccinate,"4-[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid;hydrate",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)COC(=O)CCC(=O)O,16623.0,,BBB+,"InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_2149,tixocortol,"(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-17-(2-sulfanylacetyl)-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)CS,162955.0,,BBB+,"InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_2150,fluprednisolone,"(6s,8s,9s,10r,11s,13s,14s,17r)-6-fluoro-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=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,5876.0,,BBB+,"InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1",-1.0,R1|R6|R27|R30|,training,,67,1012
+B3DB_classification_2151,stanozolol,"(1s,2s,10s,13r,14s,17s,18s)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol",C[C@]12Cc3cn[nH]c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,25249.0,,BBB-,"InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1",-1.0,R1|R27|R30|,training,,67,1012
+B3DB_classification_2592,estradiol valerate,"[(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate",CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,13791.0,,BBB-,"InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1",-1.0,R7|R29|,training,,67,1012
+B3DB_classification_2621,,,C#CC1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CCC21C,,,BBB-,"InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16-,17+,18+,19?,20?/m1/s1",-1.0,R13|,training,,67,1012
+B3DB_classification_2622,,,C#CC1(O)CC[C@H]2[C@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)CC4(C)[C@H]3CCC21C,,,BBB+,"InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22-,23-,24-,26?,27?,28?/m0/s1",-1.0,R13|,training,,67,1012
+B3DB_classification_2623,,,C#CC1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CCC21C,,,BBB-,"InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17+,18+,19?,20?/m1/s1",-1.0,R13|,training,,67,1012
+B3DB_classification_2624,,,C#CC1(O)CC[C@H]2[C@H]3CCc4cc(OC)ccc4[C@H]3CCC21C,,,BBB-,"InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18+,19+,20?,21?/m1/s1",-1.0,R13|,training,,67,1012
+B3DB_classification_2625,,,C#CC1(O)CC[C@H]2[C@@H]3[C@H](CCC21C)C1=C(CC(=O)CC1)C[C@@H]3C,,,BBB+,"InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17+,18-,19-,20?,21?/m0/s1",-1.0,R13|,training,,67,1012
+B3DB_classification_2639,,,C/C=C/[C@@H]1OC2(C(=O)COC(=O)c3ccncc3)CCC3(O1)[C@H]1CCC4=CC(=O)CCC4(C)[C@H]1[C@@H](O)CC23C,,,BBB+,"InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4+/t22-,23-,25-,26+,28?,29?,30?,31?/m0/s1",-1.0,R13|,training,,67,1012
+B3DB_classification_2640,,,C/C=C\[C@@H]1OC2(C(=O)COC(=O)c3ccncc3)CCC3(O1)[C@H]1CCC4=CC(=O)CCC4(C)[C@H]1[C@@H](O)CC23C,,,BBB+,"InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4-/t22-,23-,25-,26+,28?,29?,30?,31?/m0/s1",-1.0,R13|,training,,67,1012
+B3DB_classification_2648,,,C=C1C[C@H]2[C@@H]3C=CC4=CC(=O)CCC4(C)[C@H]3C(O)CC2(C)C1(O)C(=O)CO,,,BBB+,"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h4-5,9,15-17,19,23,25,27H,1,6-8,10-11H2,2-3H3/t15-,16-,17?,19+,20?,21?,22?/m0/s1",-1.0,R13|,training,,67,1012
+B3DB_classification_2649,,,C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC2(C)C1(O)C(=O)CO,,,BBB+,"InChI=1S/C22H27FO5/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/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19?,20?,21?,22?/m0/s1",-1.0,R13|,training,,67,1012
+B3DB_classification_2650,,,C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)[C@H]3[C@@H](O)CC2(C)C1(O)C(=O)CO,,,BBB+,"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19+,20?,21?,22?/m0/s1",-1.0,R13|,training,,67,1012
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+B3DB_classification_3590,,,C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)[C@H]3[C@@H](O)CC2(C)C1C(=O)CO,,,BBB+,"InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19?,20+,21?,22?/m0/s1",-1.0,R13|,training,,67,1012
+B3DB_classification_3591,,,C[C@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)CC2(C)C1(O)C(=O)CO)C1(C)C=CC(=O)C=C1C[C@@H]3Cl,,,BBB+,"InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14-,15-,16-,18+,19-,20?,21?,22?/m0/s1",-1.0,R13|,training,,67,1012
+B3DB_classification_4107,nivazol (nivacortol),"17-ethynyl-7-(4-fluorophenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol",C#CC1(O)CCC2C3CCC4=Cc5c(cnn5-c5ccc(F)cc5)CC4(C)C3CCC21C,14751698.0,,BBB+,"InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4112,isoprednidene,"11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one",C=C1CC2C3C=CC4=CC(=O)CCC4(C)C3C(O)CC2(C)C1(O)C(=O)CO,21508715.0,,BBB+,"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h4-5,9,15-17,19,23,25,27H,1,6-8,10-11H2,2-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4113,ft-0697029,"9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-7,8,11,12,14,15-hexahydro-6h-cyclopenta[a]phenanthren-3-one",C=C1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,13156357.0,,BBB+,"InChI=1S/C22H27FO5/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/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4117,acrocinonide,"6-ethenyl-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",C=CC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,73082492.0,,BBB+,"InChI=1S/C24H29FO6/c1-4-20-30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,2)23(15,25)17(28)11-22(16,3)24(19,31-20)18(29)12-26/h4,7-9,15-17,19-20,26,28H,1,5-6,10-12H2,2-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4124,mifepristone,"11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one",CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C,4196.0,,BBB-,"InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3",-1.0,R19|R28|R27|R36|,training,,67,1012
+B3DB_classification_4132,1879-77-2,"17-acetyl-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,23276892.0,,BBB+,"InChI=1S/C22H29FO4/c1-12-9-17-16-6-5-14-10-15(25)7-8-19(14,3)21(16,23)18(26)11-20(17,4)22(12,27)13(2)24/h7-8,10,12,16-18,26-27H,5-6,9,11H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4133,ft-0661485,"17-acetyl-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one",CC(=O)C1(O)C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,627480.0,,BBB+,"InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4134,fluoromethalone,"17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,3384.0,,BBB+,"InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4137,mls002608668,"8-acetyl-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,239596.0,,BBB+,"InChI=1S/C24H31FO5/c1-13(26)24-19(29-20(2,3)30-24)11-17-16-7-6-14-10-15(27)8-9-21(14,4)23(16,25)18(28)12-22(17,24)5/h8-10,16-19,28H,6-7,11-12H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4139,akos024333779,"1-(8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl)ethanone",CC(=O)C1CCC2C3CC(O)C45CC4CCC5(C)C3CCC12C,3264544.0,,BBB+,"InChI=1S/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4140,ganaxolone,"1-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone",CC(=O)C1CCC2C3CCC4CC(C)(O)CCC4(C)C3CCC12C,22023730.0,,BBB+,"InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4141,alfaxalone (renanolone),"17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one",CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C,256278.0,,BBB+,"InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4142,allopregnanolone,"1-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)ethanone",CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,262961.0,,BBB+,"InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4143,dichlorisone-acetate,,CC(=O)CC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(Cl)CC21C,,,BBB+,"InChI=1S/C23H28Cl2O4/c1-13(26)10-19(28)22(29)9-7-16-17-5-4-14-11-15(27)6-8-20(14,2)23(17,25)18(24)12-21(16,22)3/h6,8,11,16-18,29H,4-5,7,9-10,12H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4144,cicortonide,"16-(2-chloroethoxy)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(3-oxobutanoyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-19-carbonitrile",CC(=O)CC(=O)C12OC(C)(C)OC1CC1C3CC(C#N)=C4C=C(OCCCl)CCC4(C)C3(F)C(O)CC12C,133108970.0,,BBB+,"InChI=1S/C29H37ClFNO6/c1-16(33)10-22(34)29-24(37-25(2,3)38-29)13-20-21-11-17(15-32)19-12-18(36-9-8-30)6-7-26(19,4)28(21,31)23(35)14-27(20,29)5/h12,20-21,23-24,35H,6-11,13-14H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4157,ft-0668754,"[1-(9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-1-oxopropan-2-yl] acetate",CC(=O)OC(C)C(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,27485.0,,BBB+,"InChI=1S/C24H31FO6/c1-13(31-14(2)26)20(29)23(30)10-8-17-18-6-5-15-11-16(27)7-9-21(15,3)24(18,25)19(28)12-22(17,23)4/h7,9,11,13,17-19,28,30H,5-6,8,10,12H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4158,oxylone acetate,"(17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) acetate",CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,493972.0,,BBB+,"InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4163,acebrochol,"[5,6-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate",CC(=O)OC1CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3CC(Br)C2(Br)C1,3446894.0,,BBB+,"InChI=1S/C29H48Br2O2/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(30)29(31)17-21(33-20(4)32)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26H,7-17H2,1-6H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4164,cortivazol,"[2-(17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C1(O)C(C)CC2C3C=C(C)C4=Cc5c(cnn5-c5ccccc5)CC4(C)C3C(O)CC21C,416706.0,,BBB+,"InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4165,paramethasone-acetate,"[2-(6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C,4686.0,,BBB+,"InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4166,dexamethasone-21-acetate,"[2-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,3680.0,,BBB+,"InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4167,triamcinolone-diacetate,"[2-(16-acetyloxy-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C1(O)C(OC(C)=O)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,539244.0,,BBB+,"InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4168,methylprednisolone-acetate,"[2-(11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C,584547.0,,BBB+,"InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4169,chloroprednisone-acetate,"[2-(6-chloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C1(O)CCC2C3CC(Cl)C4=CC(=O)C=CC4(C)C3C(=O)CC21C,85675.0,,BBB+,"InChI=1S/C23H27ClO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17,20,29H,5,7,9-11H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4170,isoflupredone-acetate,"[2-(9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,499988.0,,BBB+,"InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4171,prednisolone 21-acetate,"[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,4895.0,,BBB+,"InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4172,fludrocortisone acetate,"[2-(9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C,3370.0,,BBB+,"InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4173,cortisone-acetate,"[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C,2863.0,,BBB+,"InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4174,hydrocortisoni acetas,"[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,3641.0,,BBB+,"InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4175,betamethasone-acibutate,"[17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate",CC(=O)OCC(=O)C1(OC(=O)C(C)C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,4630257.0,,BBB+,"InChI=1S/C28H37FO7/c1-15(2)24(34)36-28(23(33)14-35-17(4)30)16(3)11-21-20-8-7-18-12-19(31)9-10-25(18,5)27(20,29)22(32)13-26(21,28)6/h9-10,12,15-16,20-22,32H,7-8,11,13-14H2,1-6H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4176,dexamethasone-acefurate,"[17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate",CC(=O)OCC(=O)C1(OC(=O)c2ccco2)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,4630915.0,,BBB+,"InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4177,psorcon,"[2-(17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,3056.0,,BBB+,"InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4178,halopredone (halopredone-acetate),"[2-(17-acetyloxy-2-bromo-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C1(OC(C)=O)CCC2C3CC(F)C4=CC(=O)C(Br)=CC4(C)C3(F)C(O)CC21C,3560.0,,BBB+,"InChI=1S/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4179,fluazacort,"[2-(12-fluoro-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,74070043.0,,BBB+,"InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4180,deflazacort,"[2-(11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C,26709.0,,BBB+,"InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4181,cutisterol,"[2-[16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(C=O)=C4C=C(OCCCl)CCC4(C)C3(F)C(O)CC12C,494148.0,,BBB+,"InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4182,fluocinonide,"[2-(12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,3382.0,,BBB+,"InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4183,flunisolide-acetate,"[2-(19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC12C,3433542.0,,BBB+,"InChI=1S/C26H33FO7/c1-13(28)32-12-20(31)26-21(33-23(2,3)34-26)10-16-15-9-18(27)17-8-14(29)6-7-24(17,4)22(15)19(30)11-25(16,26)5/h6-8,15-16,18-19,21-22,30H,9-12H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4184,cyclocort,"[2-(12-fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-8-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,2133.0,,BBB+,"InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4185,clocortolone-acetate,"[2-(9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C,22287852.0,,BBB+,"InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4199,tixocortol-pivalate,"s-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2,2-dimethylpropanethioate",CC(C)(C)C(=O)SCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,21872748.0,,BBB+,"InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4202,prednisolone_tebutate,"[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3,3-dimethylbutanoate",CC(C)(C)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,4898.0,,BBB+,"InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4203,triamcinolone-hexacetonide,"[2-(12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-14,17-dien-8-yl)-2-oxoethyl] 3,3-dimethylbutanoate",CC(C)(C)CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,133612080.0,,BBB+,"InChI=1S/C29H39FO7/c1-24(2,3)14-23(34)35-15-21(33)29-22(36-25(4,5)37-29)12-18-19-11-16-10-17(31)8-9-26(16,6)28(19,30)20(32)13-27(18,29)7/h8-10,18-20,22,32H,11-15H2,1-7H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4207,126544-47-6,"[2-(6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 2-methylpropanoate",CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C,21867111.0,,BBB+,"InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4216,ctk7f4431,"[2-(12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 3-benzamido-2-methylpropanoate",CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,5545.0,,BBB+,"InChI=1S/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,16-19H2,1-5H3,(H,37,41)",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4228,triclonide,"11,12-dichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(Cl)C(Cl)CC3(C)C2(C(=O)CCl)O1,23456376.0,,BBB+,"InChI=1S/C24H28Cl3FO4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,27)17(26)10-22(13,4)24(19,32-20)18(30)11-25/h5-7,13-14,16-17,19H,8-11H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4229,tralonide,"11,12-dichloro-19-fluoro-8-(2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(Cl)C(Cl)CC3(C)C2(C(=O)CF)O1,20480913.0,,BBB+,"InChI=1S/C24H28Cl2F2O4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19H,8-11H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4230,flucloronide (fluclorolone-acetonide),"11,12-dichloro-19-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(Cl)C(Cl)CC3(C)C2(C(=O)CO)O1,21917768.0,,BBB+,"InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4231,fluovitef,"12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,3381.0,,BBB+,"InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4232,ciprocinonide,"[2-(12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] cyclopropanecarboxylate",CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)COC(=O)C2CC2)O1,4109973.0,,BBB+,"InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4233,nasalide,"19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,3379.0,,BBB+,"InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4234,"12-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2h-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one","19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one",CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,3392.0,,BBB+,"InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4235,triamcinolone-furetonide,,CC1(C)OC2CC3C4CC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)COC(=O)c2cc3ccccc3o2)O1,,,BBB+,"InChI=1S/C32H33FO8/c1-28(2)40-26-14-20-21-13-18-12-19(34)9-10-29(18,3)31(21,33)24(35)15-30(20,4)32(26,41-28)25(36)16-38-27(37)23-11-17-7-5-6-8-22(17)39-23/h5-12,20-21,24,26,35H,13-16H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4236,triamcinolone-acetonide,"12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,633097.0,,BBB+,"InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4237,desonide,"11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,578798.0,,BBB+,"InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4238,halcinonide,"8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one",CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1,3553.0,,BBB+,"InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4239,drocinonide,"12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one",CC1(C)OC2CC3C4CCC5CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,21872769.0,,BBB+,"InChI=1S/C24H35FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h13,15-17,19,26,28H,5-12H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4267,amcinafide,"12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(c2ccccc2)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,4078964.0,,BBB+,"InChI=1S/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4268,oxisopred,"14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,6.011,15]heptadec-3-ene-5,7-dione",CC12C=CC(=O)C1C(=O)CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,85153162.0,,BBB+,"InChI=1S/C21H28O6/c1-19-7-6-14(24)18(19)13(23)4-3-11-12-5-8-21(27,16(26)10-22)20(12,2)9-15(25)17(11)19/h6-7,11-12,15,17-18,22,25,27H,3-5,8-10H2,1-2H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4269,cloprednol,"6-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8h-cyclopenta[a]phenanthren-3-one",CC12C=CC(=O)C=C1C(Cl)=CC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,12850146.0,,BBB+,"InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4270,schembl24949,"6-chloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione",CC12C=CC(=O)C=C1C(Cl)CC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,21917758.0,,BBB+,"InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,23,27H,4,6,8-10H2,1-2H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4271,fluocinolone,"6,9-difluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC12C=CC(=O)C=C1C(F)CC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F,5229907.0,,BBB+,"InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4272,fernisone,"17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione",CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,4900.0,,BBB+,"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",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4273,prednisolut,"4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoic acid",CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,4897.0,,BBB+,"InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4274,naflocort,"11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one",CC12C=CC(=O)C=C1CCC1C3CC4Cc5ccccc5CC4(C(=O)CO)C3(C)CC(O)C12F,64767.0,,BBB+,"InChI=1S/C29H33FO4/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4275,dichlorisone,"9,11-dichloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(Cl)C12Cl,3393458.0,,BBB+,"InChI=1S/C21H26Cl2O4/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-24)19(14,2)10-16(22)21(15,18)23/h5,7,9,14-16,24,27H,3-4,6,8,10-11H2,1-2H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4276,alfadolone,"3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one",CC12CC(=O)C3C(CCC4CC(O)CCC43C)C1CCC2C(=O)CO,11272.0,,BBB+,"InChI=1S/C21H32O4/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/h12-16,19,22-23H,3-11H2,1-2H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4278,corticosterone,"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",CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12,439739.0,,BBB-,"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",-1.0,R19|R28|R27|R36|,training,,67,1012
+B3DB_classification_4279,hydrocortisone,"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",CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,3640.0,,BBB-,"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",-1.0,R19|R28|R14|R27|R36|,training,,67,1012
+B3DB_classification_4280,hydrocortisone-hemisuccinate,"4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoic acid",CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,3643.0,,BBB+,"InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4281,ft-0675254,"11,17-dihydroxy-10,13-dimethyl-17-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one",CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CS,21977877.0,,BBB+,"InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4282,chembl2068761,"18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one",CC12CCC(=O)C=C1CCC1C2C2CC3(C(O)O2)C(C(=O)CO)CCC13,4062845.0,,BBB-,"InChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3",-1.0,R19|R19|R27|,training,,67,1012
+B3DB_classification_4290,cortisuzol,"3-[2-(17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl)-2-oxoethoxy]carbonylbenzenesulfonic acid",CC1=CC2C(C(O)CC3(C)C2CC(C)C3(O)C(=O)COC(=O)c2cccc(S(=O)(=O)O)c2)C2(C)Cc3cnn(-c4ccccc4)c3C=C12,73091905.0,,BBB+,"InChI=1S/C37H40N2O8S/c1-21-13-27-29-14-22(2)37(43,32(41)20-47-34(42)23-9-8-12-26(15-23)48(44,45)46)36(29,4)18-31(40)33(27)35(3)17-24-19-38-39(30(24)16-28(21)35)25-10-6-5-7-11-25/h5-13,15-16,19,22,27,29,31,33,40,43H,14,17-18,20H2,1-4H3,(H,44,45,46)",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4296,medrysone,,CC1CC2C(C(O)CC3(C)C(C(=O)O)CCC23)C2(C)CCC(=O)C=C12,,,BBB+,"InChI=1S/C21H30O4/c1-11-8-13-14-4-5-15(19(24)25)21(14,3)10-17(23)18(13)20(2)7-6-12(22)9-16(11)20/h9,11,13-15,17-18,23H,4-8,10H2,1-3H3,(H,24,25)",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4297,protriptyline,"11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one",CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12,4159.0,,BBB+,"InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3",-1.0,R19|R14|R23|R27|R36|,training,,67,1012
+B3DB_classification_4298,methylprednisolone21hemisuccinate (methylprednisolone-hemisuccinate),"4-[2-(11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoic acid",CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12,1875.0,,BBB+,"InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4299,schembl13026158,"7-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one",CC1CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO,4630253.0,,BBB+,"InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4300,db-051804,"2-chloro-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,12811517.0,,BBB+,"InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4301,halocortolone,"9-chloro-6,11-difluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-3-one",CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(F)CC2(C)C1C(=O)CO,73656949.0,,BBB+,"InChI=1S/C22H27ClF2O3/c1-11-6-13-14-8-16(24)15-7-12(27)4-5-21(15,3)22(14,23)18(25)9-20(13,2)19(11)17(28)10-26/h4-5,7,11,13-14,16,18-19,26H,6,8-10H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4302,schembl13026145,"9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-3-one",CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1C(=O)CO,21917761.0,,BBB+,"InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4303,clocortolone-pivalate,"[2-(9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2,2-dimethylpropanoate",CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1C(=O)COC(=O)C(C)(C)C,546453.0,,BBB+,"InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4304,flumethasone (flumetasone and diflorasone),"6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,3375.0,,BBB+,"InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4305,flumethasone21pivalate (flumetasone-pivalate),"[2-(6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2,2-dimethylpropanoate",CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)C(C)(C)C,3376.0,,BBB+,"InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4306,diflucortolone,"6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-3-one",CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO,14445457.0,,BBB+,"InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4307,"[2-(6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2,2-dimethylpropanoate","[2-(6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2,2-dimethylpropanoate",CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)COC(=O)C(C)(C)C,3057.0,,BBB+,"InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4308,"pregna-1,4-diene-3,20-dione, 9-chloro-11,17,21-trihydroxy-16-methyl-, (11.beta.,16.beta.)-","9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO,2308.0,,BBB+,"InChI=1S/C22H29ClO5/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",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4309,mometasone (mometasone-furoate),"[9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate",CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl,4240.0,,BBB+,"InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4310,clobetasone,"17-(2-chloroacetyl)-9-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6h-cyclopenta[a]phenanthrene-3,11-dione",CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC2(C)C1(O)C(=O)CCl,630293.0,,BBB+,"InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4311,dimesone,"9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16,17-tetramethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(C)C(=O)CO,19775153.0,,BBB+,"InChI=1S/C23H31FO4/c1-13-9-17-16-6-5-14-10-15(26)7-8-20(14,2)23(16,24)18(27)11-21(17,3)22(13,4)19(28)12-25/h7-8,10,13,16-18,25,27H,5-6,9,11-12H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4312,"21-chloro-9-fluoro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dione","17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl,4630419.0,,BBB+,"InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4313,ft-0696623,"[9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate",CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccccc1)C(=O)CO,571358.0,,BBB+,"InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4314,desoxymetasone,"9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-3-one",CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO,3000.0,,BBB+,"InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4315,meprednisone,"17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione",CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO,4063.0,,BBB+,"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4326,nicocortonide,"[2-(12-hydroxy-10,14-dimethyl-7-oxo-17-prop-1-enyl-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl)-2-oxoethyl] pyridine-4-carboxylate",CC=CC1OC2(C(=O)COC(=O)c3ccncc3)CCC3(O1)C1CCC4=CC(=O)CCC4(C)C1C(O)CC23C,73718377.0,,BBB+,"InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4328,rimexolone,"11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one",CCC(=O)C1(C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,4460696.0,,BBB+,"InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4331,clobetasol-propionate,"[17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate",CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,2791.0,,BBB+,"InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4332,stl504716,"[17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl] propanoate",CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C,4474933.0,,BBB+,"InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4333,db-086784,"[17-(2-acetyloxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] propanoate",CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,14836715.0,,BBB+,"InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4334,amelometasone,"[9-fluoro-11-hydroxy-17-(2-methoxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate",CCC(=O)OC1(C(=O)COC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,14749454.0,,BBB+,"InChI=1S/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4335,ticabesone (ticabesone-propionate),"(6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-methylsulfanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate",CCC(=O)OC1(C(=O)SC)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,72798821.0,,BBB+,"InChI=1S/C25H32F2O5S/c1-6-20(30)32-25(21(31)33-5)13(2)9-15-16-11-18(26)17-10-14(28)7-8-22(17,3)24(16,27)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4336,schembl15311037,"[17-(chloromethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate",CCC(=O)OC1(C(=O)SCCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,4525301.0,,BBB+,"InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4341,alclometasone-dipropionate,"[2-(7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate",CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C,2085.0,,BBB+,"InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4342,beclomethasonedipropionate (beclometasone-dipropionate),"[2-(9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate",CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C,2307.0,,BBB+,"InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4343,betamethasone dipropionate,"[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate",CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,546807.0,,BBB+,"InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4344,mcule-1097746976,"[2-(12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] propanoate",CCC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,4373575.0,,BBB+,"InChI=1S/C27H34F2O7/c1-6-22(33)34-13-20(32)27-21(35-23(2,3)36-27)11-15-16-10-18(28)17-9-14(30)7-8-24(17,4)26(16,29)19(31)12-25(15,27)5/h7-9,15-16,18-19,21,31H,6,10-13H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4357,3924-70-7,"6,6-diethyl-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CCC1(CC)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,53447415.0,,BBB+,"InChI=1S/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4375,schembl448850,"[17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6h-cyclopenta[a]phenanthren-17-yl] butanoate",CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC21C,2792.0,,BBB+,"InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4376,13609-67-1,"[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] butanoate",CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,3642.0,,BBB+,"InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4377,ft-0669272,"[11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] butanoate",CCCC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,12940545.0,,BBB+,"InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4378,icometasone-enbutate,"[17-(2-acetyloxyacetyl)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate",CCCC(=O)OC1(C(=O)COC(C)=O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C,21445038.0,,BBB+,"InChI=1S/C28H37ClO7/c1-6-7-24(34)36-28(23(33)15-35-17(3)30)16(2)12-21-20-9-8-18-13-19(31)10-11-25(18,4)27(20,29)22(32)14-26(21,28)5/h10-11,13,16,20-22,32H,6-9,12,14-15H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4379,amebucort,"[17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] butanoate",CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC21C,13607813.0,,BBB+,"InChI=1S/C28H40O7/c1-6-7-24(33)35-28(23(32)15-34-17(3)29)11-9-20-19-12-16(2)21-13-18(30)8-10-26(21,4)25(19)22(31)14-27(20,28)5/h13,16,19-20,22,25,31H,6-12,14-15H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4380,difluprednate,"[17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate",CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,3060.0,,BBB+,"InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4381,domoprednate,"(1-acetyl-11-hydroxy-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-yl) butanoate",CCCC(=O)OC1(C(C)=O)CCCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,21981038.0,,BBB+,"InChI=1S/C26H36O5/c1-5-7-22(30)31-26(16(2)27)12-6-8-20-19-10-9-17-14-18(28)11-13-24(17,3)23(19)21(29)15-25(20,26)4/h11,13-14,19-21,23,29H,5-10,12,15H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4382,meclorisone (meclorisone-dibutyrate),"[2-(17-butanoyloxy-9,11-dichloro-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanoate",CCCC(=O)OCC(=O)C1(OC(=O)CCC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(Cl)CC21C,20376828.0,,BBB+,"InChI=1S/C30H40Cl2O6/c1-6-8-25(35)37-17-24(34)30(38-26(36)9-7-2)18(3)14-22-21-11-10-19-15-20(33)12-13-27(19,4)29(21,32)23(31)16-28(22,30)5/h12-13,15,18,21-23H,6-11,14,16-17H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4388,itrocinonide,"1-ethoxycarbonyloxyethyl 12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate",CCCC1OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)OC(C)OC(=O)OCC)O1,78299398.0,,BBB+,"InChI=1S/C29H38F2O9/c1-6-8-23-39-22-13-17-18-12-20(30)19-11-16(32)9-10-26(19,4)28(18,31)21(33)14-27(17,5)29(22,40-23)24(34)37-15(3)38-25(35)36-7-2/h9-11,15,17-18,20-23,33H,6-8,12-14H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4389,rofleponide,"12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one",CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,19366485.0,,BBB+,"InChI=1S/C25H34F2O6/c1-4-5-21-32-20-10-14-15-9-17(26)16-8-13(29)6-7-22(16,2)24(15,27)18(30)11-23(14,3)25(20,33-21)19(31)12-28/h8,14-15,17-18,20-21,28,30H,4-7,9-12H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4390,betamethasone-valerate,"[9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate",CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,578771.0,,BBB+,"InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4391,fluprednisolone-valerate,"[6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl] pentanoate",CCCCC(=O)OC1(C(=O)CO)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C,22287911.0,,BBB+,"InChI=1S/C26H35FO6/c1-4-5-6-22(32)33-26(21(31)14-28)10-8-17-16-12-19(27)18-11-15(29)7-9-24(18,2)23(16)20(30)13-25(17,26)3/h7,9,11,16-17,19-20,23,28,30H,4-6,8,10,12-14H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4392,westcort,"[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] pentanoate",CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,5225092.0,,BBB+,"InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4398,prednisolone-steaglate,"[2-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2-oxoethyl] octadecanoate",CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,21917766.0,,BBB+,"InChI=1S/C41H64O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(45)49-29-37(46)48-28-35(44)41(47)25-23-33-32-21-20-30-26-31(42)22-24-39(30,2)38(32)34(43)27-40(33,41)3/h22,24,26,32-34,38,43,47H,4-21,23,25,27-29H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4406,hydrocortamate,"[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-(diethylamino)acetate",CCN(CC)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,408334.0,,BBB+,"InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4421,73771-04-7,"[2-(17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate",CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,52421.0,,BBB+,"InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4424,minaxolone,"1-[11-(dimethylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone",CCOC1CC2(C)C(CCC3C4CCC(C(C)=O)C4(C)CC(N(C)C)C32)CC1O,22027017.0,,BBB+,"InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-17-19-11-10-18(15(2)27)25(19,4)13-20(23(17)24)26(5)6/h16-23,28H,7-14H2,1-6H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4428,tipredane,"17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CCSC1(SC)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,13132507.0,,BBB+,"InChI=1S/C22H31FO2S2/c1-5-27-21(26-4)11-9-16-17-7-6-14-12-15(24)8-10-19(14,2)22(17,23)18(25)13-20(16,21)3/h8,10,12,16-18,25H,5-7,9,11,13H2,1-4H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4475,akos022180860,"11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpiperazin-1-yl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one",CN1CCN(CC(=O)C2(O)CCC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)CC1,12877427.0,,BBB+,"InChI=1S/C26H38N2O4/c1-24-8-6-18(29)14-17(24)4-5-19-20-7-9-26(32,25(20,2)15-21(30)23(19)24)22(31)16-28-12-10-27(3)11-13-28/h6,8,14,19-21,23,30,32H,4-5,7,9-13,15-16H2,1-3H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4502,flumoxonide,"8-(2,2-dimethoxyacetyl)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",COC(OC)C(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,73656953.0,,BBB+,"InChI=1S/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4581,timobesone-acetate,"(9-fluoro-11-hydroxy-10,13,16-trimethyl-17-methylsulfanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) acetate",CSC(=O)C1(OC(C)=O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,13488893.0,,BBB+,"InChI=1S/C24H31FO5S/c1-13-10-18-17-7-6-15-11-16(27)8-9-21(15,3)23(17,25)19(28)12-22(18,4)24(13,20(29)31-5)30-14(2)26/h8-9,11,13,17-19,28H,6-7,10,12H2,1-5H3",-1.0,R19|R27|,training,,67,1012
+B3DB_classification_4667,urea,"11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde",CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12,521381.0,,BBB-,"InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3",-1.0,R28|R36|,training,,67,1012
+B3DB_classification_4680,nivacortol,"(1s,2r,13r,14s,17r,18s)-17-ethynyl-7-(4-fluorophenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol",C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)[C@H]3CC[C@@]21C,9910575.0,,BBB+,"InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22-,23+,24+,26+,27+,28+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4684,isoprednidene,"(10r,11s,13s,17r)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one",C=C1CC2C3C=CC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,10090679.0,,BBB+,"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h4-5,9,15-17,19,23,25,27H,1,6-8,10-11H2,2-3H3/t15?,16?,17-,19?,20-,21-,22-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4685,prednylidene,"(10r,11s,13s,17r)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one",C=C1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,9907506.0,,BBB+,"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3/t15?,16?,17-,19?,20-,21-,22-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4686,fluprednidene,"(9r,10s,11s,13s,17r)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-7,8,11,12,14,15-hexahydro-6h-cyclopenta[a]phenanthren-3-one",C=C1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,10408064.0,,BBB+,"InChI=1S/C22H27FO5/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/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15?,16?,17-,19-,20-,21-,22-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4689,acrocinonide,"(1s,2s,4r,8s,9s,11s,12r,13s)-6-ethenyl-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",C=CC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,11743529.0,,BBB+,"InChI=1S/C24H29FO6/c1-4-20-30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,2)23(15,25)17(28)11-22(16,3)24(19,31-20)18(29)12-26/h4,7-9,15-17,19-20,26,28H,1,5-6,10-12H2,2-3H3/t15-,16-,17-,19+,20?,21-,22-,23-,24+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4697,dichlorisone-acetate,"[2-[(9r,10s,11s,13s,17r)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,9868609.0,,BBB+,"InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16?,17?,18-,20-,21-,22-,23-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4698,fludrocortisone acetate,"[2-[(9r,10s,11s,13s,17r)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,6710659.0,,BBB+,"InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16?,17?,18-,20-,21-,22-,23-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4699,chloroprednisone-acetate,"[2-[(6s,10r,13s,17r)-6-chloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)CCC2C3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)C3C(=O)C[C@@]21C,10025958.0,,BBB+,"InChI=1S/C23H27ClO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17,20,29H,5,7,9-11H2,1-3H3/t14?,15?,17-,20?,21-,22-,23-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4700,cortisone-acetate,"[2-[(9s,10r,13s,14s,17r)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2C3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,10024054.0,,BBB+,"InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16?,17-,20+,21-,22-,23-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4701,dexamethasone-acetate,"[2-[(9r,10s,11s,13s,16r,17r)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,5702036.0,,BBB+,"InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17?,18?,19+,21+,22+,23+,24+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4702,cortivazol,"[2-[(1s,2r,14s,16r,17r,18s,20s)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2C3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,10098518.0,,BBB+,"InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23?,25+,27+,29-,30+,31+,32+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4703,cormetasone-acetate,"[2-oxo-2-[(9r,10s,11s,13s,14s,16r,17r)-6,6,9-trifluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-8,11,12,14,15,16-hexahydro-7h-cyclopenta[a]phenanthren-17-yl]ethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2C3CC(F)(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,10457419.0,,BBB+,"InChI=1S/C24H29F3O6/c1-12-7-15-16-9-22(25,26)17-8-14(29)5-6-20(17,3)23(16,27)18(30)10-21(15,4)24(12,32)19(31)11-33-13(2)28/h5-6,8,12,15-16,18,30,32H,7,9-11H2,1-4H3/t12-,15+,16?,18+,20+,21+,23+,24+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4704,paramethasone-acetate,"[2-[(6s,9s,10r,11s,13s,14s,16r,17r)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,9910783.0,,BBB+,"InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15?,16+,18+,19+,21-,22+,23+,24+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4705,triamcinolone-diacetate,"[2-[(9r,10s,11s,13s,14s,16r,17s)-16-acetyloxy-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,9826358.0,,BBB+,"InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17?,18-,19-,21+,22-,23-,24-,25+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4706,sch 31353,"[(9r,10s,11s,13s,14s,16r,17r)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate",CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,168903.0,,BBB+,"InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20?,21+,23+,26+,27+,28+,29+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4707,halopredone-acetate,"[2-[(6r,9r,11s,13s,14s,17r)-17-acetyloxy-2-bromo-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2C3C[C@@H](F)C4=CC(=O)C(Br)=CC4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,10460413.0,,BBB+,"InChI=1S/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3/t14-,15?,18+,20-,22-,23?,24-,25-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4708,diflorasone-diacetate,"[2-[(6s,9r,10s,11s,13s,14s,16s,17r)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,10345629.0,,BBB+,"InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18?,20-,21-,23-,24-,25-,26-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4709,hms3264h15,"[2-[(4r,8s,9s,11s,13r)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]12C,10411040.0,,BBB+,"InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17?,18?,19-,21+,22?,23-,24-,25+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4710,fluazacort,"[2-[(1s,2s,4r,8s,9s,11s,12r,13s)-12-fluoro-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,10072906.0,,BBB+,"InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4711,formocortal,"[2-[(4r,8s,9s,11s,12r,13s)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CC(C=O)=C4C=C(OCCCl)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,10076711.0,,BBB+,"InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20?,21?,22-,24+,26-,27-,28-,29+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4712,4533-89-5,"[2-[(4r,8s,9s,11s,13r,19s)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]12C,10390235.0,,BBB+,"InChI=1S/C26H33FO7/c1-13(28)32-12-20(31)26-21(33-23(2,3)34-26)10-16-15-9-18(27)17-8-14(29)6-7-24(17,4)22(15)19(30)11-25(16,26)5/h6-8,15-16,18-19,21-22,30H,9-12H2,1-5H3/t15?,16?,18-,19-,21+,22?,24-,25-,26+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4713,spectrum_001092,"[2-[(4r,8s,9s,11s,12r,13s,19s)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,6710662.0,,BBB+,"InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15?,16?,18-,19-,21+,23-,24-,25-,26+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4714,cicortonide,"[2-[(2s,4r,8s,9s,11s,12r,13s)-16-(2-chloroethoxy)-19-cyano-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1C3CC(C#N)=C4C=C(OCCCl)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,10393142.0,,BBB+,"InChI=1S/C29H37ClFNO7/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21?,22-,24+,26-,27-,28-,29+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4715,clocortolone-acetate,"[2-[(6s,9r,10s,11s,13s,14s,16r,17s)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C,11648130.0,,BBB+,"InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15+,16?,18+,20+,21-,22+,23+,24+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4722,acebrochol,"[(3s,5r,6r,10r,13r,17r)-5,6-dibromo-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate",CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CCCC(C)C)C3C[C@@H](Br)[C@@]2(Br)C1,10099900.0,,BBB+,"InChI=1S/C29H48Br2O2/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(30)29(31)17-21(33-20(4)32)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21+,22?,23-,24?,25?,26-,27-,28-,29+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4724,fluorometholone-acetate,"[(6s,9r,10s,11s,13s,17r)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate",CC(=O)O[C@]1(C(C)=O)CCC2C3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,9823328.0,,BBB+,"InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17?,19?,20-,21-,22-,23-,24-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4725,deprodone,"(10r,11s,13s,17r)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one",CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C,10315489.0,,BBB+,"InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h6,8,10,15-18,24-25H,4-5,7,9,11H2,1-3H3/t15?,16?,17-,18?,19-,20-,21-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4726,doxibetasol,"(9r,10s,11s,13s,16s,17r)-17-acetyl-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC(=O)[C@@]1(O)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,11740260.0,,BBB+,"InChI=1S/C22H29FO4/c1-12-9-17-16-6-5-14-10-15(25)7-8-19(14,3)21(16,23)18(26)11-20(17,4)22(12,27)13(2)24/h7-8,10,12,16-18,26-27H,5-6,9,11H2,1-4H3/t12-,16?,17?,18-,19-,20-,21-,22-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4727,descinolone-acetonide,"(1s,2s,4r,8s,9s,11s,12r,13s)-8-acetyl-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,11954034.0,,BBB+,"InChI=1S/C24H31FO5/c1-13(26)24-19(29-20(2,3)30-24)11-17-16-7-6-14-10-15(27)8-9-21(14,4)23(16,25)18(28)12-22(17,24)5/h8-10,16-19,28H,6-7,11-12H2,1-5H3/t16-,17-,18-,19+,21-,22-,23-,24+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4728,algestone acetonide,"(1r,2s,4r,8s,9s,12s,13r)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one",CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C,11740874.0,,BBB+,"InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3/t17-,18+,19+,20-,22+,23+,24-/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4729,renanolone,"(3r,5r,10s,13s,17s)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one",CC(=O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C,10449458.0,,BBB+,"InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14-,15?,16-,17?,19?,20+,21-/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4730,ccd 1042,"1-[(3r,5s,10s,13s,17s)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone",CC(=O)[C@H]1CCC2C3CC[C@H]4C[C@](C)(O)CC[C@]4(C)C3CC[C@@]21C,38022.0,,BBB+,"InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16?,17+,18?,19?,20+,21-,22+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4731,cyclopregnol,"1-[(2r,5r,8r,14s,15s)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone",CC(=O)[C@H]1CCC2C3C[C@@H](O)C45C[C@H]4CC[C@]5(C)C3CC[C@@]21C,10425923.0,,BBB+,"InChI=1S/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13-,14?,15-,16?,17?,18-,19-,20-,21?/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4732,pregnenolone,"1-[(3s,8s,9s,10r,13s,14s,17s)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone",CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,8955.0,,BBB+,"InChI=1S/C21H32O2/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/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4733,pregnenolone succinate,"4-[[(3s,8s,9s,10r,13s,14s,17s)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid",CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,10070529.0,,BBB+,"InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)/t17-,18-,19+,20-,21-,24-,25+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4734,endrysone,"(6s,8s,9s,10r,11s,13s,14s,17s)-17-acetyl-11-hydroxy-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one",CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,71422.0,,BBB+,"InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h7-8,10,12,15-17,19-20,25H,5-6,9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4738,tixocortol-pivalate,"[(8s,9s,10r,11s,13s,14s,17r)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate",CC(C)(C)C(=O)O[C@]1(C(=O)CS)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,9804413.0,,BBB+,"InChI=1S/C26H38O5S/c1-23(2,3)22(30)31-26(20(29)14-32)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,32H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4749,fluperolone,"(8s,9r,10s,11s,13s,14s,17r)-9-fluoro-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC(O)C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,10430619.0,,BBB+,"InChI=1S/C22H29FO5/c1-12(24)18(27)21(28)9-7-15-16-5-4-13-10-14(25)6-8-19(13,2)22(16,23)17(26)11-20(15,21)3/h6,8,10,12,15-17,24,26,28H,4-5,7,9,11H2,1-3H3/t12?,15-,16-,17-,19-,20-,21-,22-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4752,halcinonide,"(4r,8s,9s,11s,12r,13s)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one",CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,9868603.0,,BBB+,"InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15?,16?,17-,19+,21-,22-,23-,24+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4753,drocinonide,,CC1(C)O[C@@H]2CC3C4CC[C@H]5CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C24H35FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h13,15-17,19,26,28H,5-12H2,1-4H3/t13-,15?,16?,17-,19+,21-,22-,23-,24+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4754,schembl19681909,"(4r,8s,9s,11s,13r,19s)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,10478048.0,,BBB+,"InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13?,14?,16-,17-,19+,20?,22-,23-,24+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4755,fluclorolone-acetonide,"(4r,8s,9s,11s,12r,13s,19s)-11,12-dichloro-19-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@]2(C(=O)CO)O1,10345333.0,,BBB+,"InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13?,14?,16-,17-,19+,21-,22-,23-,24+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4756,fluocinolone-acetonide,"(4r,8s,9s,11s,12r,13s,19s)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,6710651.0,,BBB+,"InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13?,14?,16-,17-,19+,21-,22-,23-,24+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4757,fludroxycortide,"(4r,8s,9s,11s,13r,19s)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one",CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)CC[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,5702172.0,,BBB+,"InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13?,14?,16-,17-,19+,20?,22-,23-,24+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4758,tralonide,"(2s,4r,8s,9s,11s,12r,13s,19s)-11,12-dichloro-19-fluoro-8-(2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)O[C@@H]2C[C@H]3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@]2(C(=O)CF)O1,9935247.0,,BBB+,"InChI=1S/C24H28Cl2F2O4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19H,8-11H2,1-4H3/t13-,14?,16-,17-,19+,21-,22-,23-,24+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4759,desonide,"(1s,2s,4r,8s,9s,11s,12s,13r)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,5311066.0,,BBB+,"InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4760,triclonide,"(1s,2s,4r,8s,9s,11s,12r,13s,19s)-11,12-dichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@]2(C(=O)CCl)O1,10323902.0,,BBB+,"InChI=1S/C24H28Cl3FO4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,27)17(26)10-22(13,4)24(19,32-20)18(30)11-25/h5-7,13-14,16-17,19H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4772,tricinolone acetophenonide,"(1s,2s,4r,8s,9s,11s,12r,13s)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(c2ccccc2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,235856.0,,BBB+,"InChI=1S/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3/t20-,21-,22-,24+,25-,26-,27?,28-,29+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4773,halopredone,"(6r,9r,11s,13s,14s,17r)-2-bromo-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC12C=C(Br)C(=O)C=C1[C@H](F)CC1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,10254341.0,,BBB+,"InChI=1S/C21H25BrF2O5/c1-18-8-16(27)21(24)11(10(18)3-4-20(18,29)17(28)9-25)5-14(23)12-6-15(26)13(22)7-19(12,21)2/h6-7,10-11,14,16,25,27,29H,3-5,8-9H2,1-2H3/t10-,11?,14+,16-,18-,19?,20-,21-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4775,cortisuzol,"3-[2-[(1s,2r,14s,16r,17r,18s,20s)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethoxy]carbonylbenzenesulfonic acid",CC1=CC2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2C[C@@H](C)[C@]3(O)C(=O)COC(=O)c2cccc(S(=O)(=O)O)c2)[C@@]2(C)Cc3cnn(-c4ccccc4)c3C=C12,11765061.0,,BBB+,"InChI=1S/C37H40N2O8S/c1-21-13-27-29-14-22(2)37(43,32(41)20-47-34(42)23-9-8-12-26(15-23)48(44,45)46)36(29,4)18-31(40)33(27)35(3)17-24-19-38-39(30(24)16-28(21)35)25-10-6-5-7-11-25/h5-13,15-16,19,22,27,29,31,33,40,43H,14,17-18,20H2,1-4H3,(H,44,45,46)/t22-,27?,29+,31+,33-,35+,36+,37+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4780,dexamethasone-dipropionate,,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,,,BBB+,"InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19?,20?,21+,25+,26+,27+,28+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4781,procinonide,"[2-[(1s,2s,4r,8s,9s,11s,12r,13s,19s)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate",CCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,9806281.0,,BBB+,"InChI=1S/C27H34F2O7/c1-6-22(33)34-13-20(32)27-21(35-23(2,3)36-27)11-15-16-10-18(28)17-9-14(30)7-8-24(17,4)26(16,29)19(31)12-25(15,27)5/h7-9,15-16,18-19,21,31H,6,10-13H2,1-5H3/t15-,16-,18-,19-,21+,24-,25-,26-,27+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4785,schembl13321839,"[(6s,9r,10s,11s,13s,16s,17r)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate",CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,10074089.0,,BBB+,"InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15?,16?,18-,19-,22-,23-,24-,25-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4786,ticabesone-propionate,"[(6s,8s,9r,10s,11s,13s,14s,16r,17r)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-methylsulfanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate",CCC(=O)O[C@]1(C(=O)SC)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,11317660.0,,BBB+,"InChI=1S/C25H32F2O5S/c1-6-20(30)32-25(21(31)33-5)13(2)9-15-16-11-18(26)17-10-14(28)7-8-22(17,3)24(16,27)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4787,cloticasone-propionate,"[(6s,8s,9r,10s,11s,13s,14s,16r,17r)-17-(chloromethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate",CCC(=O)O[C@]1(C(=O)SCCl)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,9936383.0,,BBB+,"InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4789,rimexolone,"(10r,11s,13s,16r,17s)-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one",CCC(=O)[C@@]1(C)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C,39507.0,,BBB+,"InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17?,18?,19+,21?,22+,23+,24-/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4790,resocortol,"(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-17-propanoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one",CCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,20055396.0,,BBB+,"InChI=1S/C22H32O4/c1-4-18(25)22(26)10-8-16-15-6-5-13-11-14(23)7-9-20(13,2)19(15)17(24)12-21(16,22)3/h11,15-17,19,24,26H,4-10,12H2,1-3H3/t15-,16-,17-,19+,20-,21-,22-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4793,amcinafal,"(1s,2s,4r,8s,9s,11s,12r,13s)-6,6-diethyl-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CCC1(CC)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,10389615.0,,BBB+,"InChI=1S/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3/t17-,18-,19-,21+,22-,23-,25-,26+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4794,hydrocortisone-buteprate,"[2-[(8s,9s,10r,11s,13s,14s,17r)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate",CCCC(=O)OCC(=O)[C@@]1(OC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,10368237.0,,BBB+,"InChI=1S/C28H40O7/c1-5-7-24(33)34-16-22(31)28(35-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4795,meclorisone-dibutyrate,"[2-[(8s,9r,10s,11s,13s,14s,16r,17r)-17-butanoyloxy-9,11-dichloro-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate",CCCC(=O)OCC(=O)[C@@]1(OC(=O)CCC)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,68655.0,,BBB+,"InChI=1S/C30H40Cl2O6/c1-6-8-25(35)37-17-24(34)30(38-26(36)9-7-2)18(3)14-22-21-11-10-19-15-20(33)12-13-27(19,4)29(21,32)23(31)16-28(22,30)5/h12-13,15,18,21-23H,6-11,14,16-17H2,1-5H3/t18-,21+,22+,23+,27+,28+,29+,30+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4796,schembl19961204,"[(6s,9r,10s,11s,13s,14s,17r)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate",CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,10413934.0,,BBB+,"InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18?,20-,21-,24-,25-,26-,27-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4797,budesonide,"(4s,8s,9s,11s,13r)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CCCC1O[C@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,10432848.0,,BBB+,"InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16?,17?,18-,20-,21?,22?,23-,24-,25+/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4798,prednival,"[(8s,9s,10r,11s,13s,14s,17r)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl] pentanoate",CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,9824723.0,,BBB+,"InChI=1S/C26H36O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h9,11,13,18-20,23,27,29H,4-8,10,12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4799,hydrocortisone-valerate,"[(8s,9s,10r,11s,13s,14s,17r)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] pentanoate",CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,5282494.0,,BBB+,"InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4800,fluprednisolone valerate,"[(6s,8s,9s,10r,11s,13s,14s,17r)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl] pentanoate",CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,11705312.0,,BBB+,"InChI=1S/C26H35FO6/c1-4-5-6-22(32)33-26(21(31)14-28)10-8-17-16-12-19(27)18-11-15(29)7-9-24(18,2)23(16)20(30)13-25(17,26)3/h7,9,11,16-17,19-20,23,28,30H,4-6,8,10,12-14H2,1-3H3/t16-,17-,19-,20-,23+,24-,25-,26-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4802,fluocortolone-caproate,"[2-[(6s,10r,11s,13s,16r,17s)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate",CCCCCC(=O)OCC(=O)[C@H]1[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C,10027877.0,,BBB+,"InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3/t16-,18?,19?,21+,22+,25-,26?,27+,28+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4805,prednisolone-steaglate,"[2-[2-[(10r,11s,13s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate",CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C,9852986.0,,BBB+,"InChI=1S/C41H64O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(45)49-29-37(46)48-28-35(44)41(47)25-23-33-32-21-20-30-26-31(42)22-24-39(30,2)38(32)34(43)27-40(33,41)3/h22,24,26,32-34,38,43,47H,4-21,23,25,27-29H2,1-3H3/t32?,33?,34-,38?,39-,40-,41-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4806,fluocortin-butyl,"butyl 2-[(6s,10r,11s,13s,16r,17s)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate",CCCCOC(=O)C(=O)[C@H]1[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C,10026592.0,,BBB+,"InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3/t14-,16?,17?,19+,20+,21-,22?,25+,26+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4809,itrocinonide,,CCC[C@@H]1O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)O[C@H](C)OC(=O)OCC)O1,,,BBB+,"InChI=1S/C29H38F2O9/c1-6-8-23-39-22-13-17-18-12-20(30)19-11-16(32)9-10-26(19,4)28(18,31)21(33)14-27(17,5)29(22,40-23)24(34)37-15(3)38-25(35)36-7-2/h9-11,15,17-18,20-23,33H,6-8,12-14H2,1-5H3/t15-,17?,18?,20-,21-,22+,23+,26-,27-,28-,29-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4813,prednisolamate,"[2-[(10r,11s,13s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(diethylamino)acetate",CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C,9806354.0,,BBB+,"InChI=1S/C27H39NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h9,11,13,19-21,24,30,33H,5-8,10,12,14-16H2,1-4H3/t19?,20?,21-,24?,25-,26-,27-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4814,hydrocortamate,"[2-[(10r,11s,13s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(diethylamino)acetate",CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C,10390199.0,,BBB+,"InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19?,20?,21-,24?,25-,26-,27-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4820,loteprednol etabonate,"chloromethyl (8s,9s,10r,11s,13s,14s,17r)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-17-carboxylate",CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,444025.0,,BBB+,"InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4884,flumoxonide,"(4r,8s,9s,11s,12r,13s,19s)-8-(2,2-dimethoxyacetyl)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",COC(OC)C(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,10255272.0,,BBB+,"InChI=1S/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3/t14?,15?,17-,18-,19+,23-,24-,25-,26-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4917,timobesone,"s-methyl (8s,9r,10s,11s,13s,14s,16s,17r)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate",CSC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,15986965.0,,BBB+,"InChI=1S/C22H29FO4S/c1-12-9-16-15-6-5-13-10-14(24)7-8-19(13,2)21(15,23)17(25)11-20(16,3)22(12,27)18(26)28-4/h7-8,10,12,15-17,25,27H,5-6,9,11H2,1-4H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4918,ticabesone,"s-methyl (6s,8s,9r,10s,11s,13s,14s,16r,17r)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate",CSC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,23254171.0,,BBB+,"InChI=1S/C22H28F2O4S/c1-11-7-13-14-9-16(23)15-8-12(25)5-6-19(15,2)21(14,24)17(26)10-20(13,3)22(11,28)18(27)29-4/h5-6,8,11,13-14,16-17,26,28H,7,9-10H2,1-4H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4919,timobesone-acetate,"[(8s,9r,10s,11s,13s,14s,16s,17r)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-methylsulfanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate",CSC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,10095308.0,,BBB+,"InChI=1S/C24H31FO5S/c1-13-10-18-17-7-6-15-11-16(27)8-9-21(15,3)23(17,25)19(28)12-22(18,4)24(13,20(29)31-5)30-14(2)26/h8-9,11,13,17-19,28H,6-7,10,12H2,1-5H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4925,"(8xi,11beta,14xi,16alpha)-9,21-dichloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl furan-2-carboxylate","[(9r,10s,11s,13s,16r,17r)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate",C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,9871375.0,,BBB+,"InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18?,19?,21+,24+,25+,26+,27+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4926,dimesone,"(9r,10s,11s,13s,16r,17s)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16,17-tetramethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(C)C(=O)CO,10453006.0,,BBB+,"InChI=1S/C23H31FO4/c1-13-9-17-16-6-5-14-10-15(26)7-8-20(14,2)23(16,24)18(27)11-21(17,3)22(13,4)19(28)12-25/h7-8,10,13,16-18,25,27H,5-6,9,11-12H2,1-4H3/t13-,16?,17?,18+,20+,21+,22-,23+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4927,fluocortin,"2-[(6s,10r,11s,13s,16r,17s)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid",C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@]2(C)[C@H]1C(=O)C(=O)O,10340345.0,,BBB+,"InChI=1S/C22H27FO5/c1-10-6-13-12-8-15(23)14-7-11(24)4-5-21(14,2)18(12)16(25)9-22(13,3)17(10)19(26)20(27)28/h4-5,7,10,12-13,15-18,25H,6,8-9H2,1-3H3,(H,27,28)/t10-,12?,13?,15+,16+,17-,18?,21+,22+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4928,schembl13902941,"(6s,10r,11s,13s,16r,17s)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one",C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,10339494.0,,BBB+,"InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13?,14?,16+,17+,19-,20?,21+,22+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4929,flumetasone,"(6s,9r,10s,11s,13s,16r,17r)-6,9-difluoro-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]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,5702178.0,,BBB+,"InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13?,14?,16+,17+,19+,20+,21+,22+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4930,flumethazone pivalate,"[2-[(6s,9r,10s,11s,13s,16r,17r)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate",C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C,5702055.0,,BBB+,"InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16?,17?,19+,20+,24+,25+,26+,27+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4931,cormetasone,"(9r,10s,11s,13s,14s,16r,17r)-6,6,9-trifluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,11,12,14,15,16-hexahydro-7h-cyclopenta[a]phenanthren-3-one",C[C@@H]1C[C@H]2C3CC(F)(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,10342523.0,,BBB+,"InChI=1S/C22H27F3O5/c1-11-6-13-14-8-20(23,24)15-7-12(27)4-5-18(15,2)21(14,25)16(28)9-19(13,3)22(11,30)17(29)10-26/h4-5,7,11,13-14,16,26,28,30H,6,8-10H2,1-3H3/t11-,13+,14?,16+,18+,19+,21+,22+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4932,halocortolone,"(6s,9r,10s,11s,13s,14s,16r,17s)-9-chloro-6,11-difluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-3-one",C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](F)C[C@]2(C)[C@H]1C(=O)CO,10409468.0,,BBB+,"InChI=1S/C22H27ClF2O3/c1-11-6-13-14-8-16(24)15-7-12(27)4-5-21(15,3)22(14,23)18(25)9-20(13,2)19(11)17(28)10-26/h4-5,7,11,13-14,16,18-19,26H,6,8-10H2,1-3H3/t11-,13+,14?,16+,18+,19-,20+,21+,22+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4933,clocortolone-pivalate,"[2-[(6s,9r,10s,11s,13s,14s,16r,17s)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate",C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C,9983236.0,,BBB+,"InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17?,19+,21+,22-,25+,26+,27+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4934,diflucortolone,"(6s,9r,10s,11s,13s,14s,16r,17s)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-3-one",C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,10385956.0,,BBB+,"InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14?,16+,18+,19-,20+,21+,22+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4935,diflucortolone-pivalate,,C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C,,,BBB+,"InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17?,19+,21+,22-,25+,26+,27+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4936,meclorisone,"(8s,9r,10s,11s,13s,14s,16r,17r)-9,11-dichloro-17-hydroxy-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(Cl)[C@@H](Cl)C[C@]2(C)[C@@]1(O)C(=O)CO,260706.0,,BBB+,"InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)21(15,24)17(23)10-20(16,3)22(12,28)18(27)11-25/h6-7,9,12,15-17,25,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4937,halometasone,"(6s,8s,9r,10s,11s,13s,14s,16r,17r)-2-chloro-6,9-difluoro-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]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,9846332.0,,BBB+,"InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4938,clocortolone,"(6s,8s,9r,10s,11s,13s,14s,16r,17s)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-3-one",C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,5311052.0,,BBB+,"InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4939,cloticasone,"s-(chloromethyl) (6s,8s,9r,10s,11s,13s,14s,16r,17r)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate",C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCCl,44481798.0,,BBB+,"InChI=1S/C22H27ClF2O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4940,fluticasone,"s-(fluoromethyl) (6s,8s,9r,10s,11s,13s,14s,16r,17r)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate",C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF,5311101.0,,BBB+,"InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4946,methylprednisolone-hemisuccinate,"4-[2-[(6s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid",C[C@H]1CC2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12,9891055.0,,BBB+,"InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16?,17-,19-,23+,24-,25-,26-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4949,clobetasone,"(9r,10s,13s,14s,16s,17r)-17-(2-chloroacetyl)-9-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6h-cyclopenta[a]phenanthrene-3,11-dione",C[C@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,10047084.0,,BBB+,"InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15?,16-,19-,20-,21-,22-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4950,clobetasol,"(9r,10s,11s,13s,14s,16s,17r)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",C[C@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl,10341542.0,,BBB+,"InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15?,16-,17-,19-,20-,21-,22-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4951,diflorasone,"(6s,9r,10s,11s,13s,14s,16s,17r)-6,9-difluoro-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]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,9978916.0,,BBB+,"InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14?,16-,17-,19-,20-,21-,22-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4955,chloroprednisone,"(6s,10r,13s,17r)-6-chloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione",C[C@]12C=CC(=O)C=C1[C@@H](Cl)CC1C2C(=O)C[C@@]2(C)C1CC[C@]2(O)C(=O)CO,10318387.0,,BBB+,"InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,23,27H,4,6,8-10H2,1-2H3/t12?,13?,15-,18?,19-,20-,21-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4956,alfadolone,"(3r,5s,8s,9s,10s,13s,14s,17s)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one",C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)CC(=O)[C@@H]12,9798416.0,,BBB+,"InChI=1S/C21H32O4/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/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,19+,20-,21-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4957,aldosterone,"(8s,10r,11s,17s)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde",C[C@]12CCC(=O)C=C1CC[C@H]1C3CC[C@H](C(=O)CO)C3(C=O)C[C@H](O)C12,10089926.0,,BBB-,"InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15?,16+,17-,19?,20-,21?/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4958,cortexolone,"(8r,9s,10r,13s,14s,17r)-17-hydroxy-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]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,440707.0,,BBB+,"InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1",,R6|,training,,67,1012
+B3DB_classification_4959,dichlorisone,"(9r,10s,11s,13s,17r)-9,11-dichloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",C[C@]12C=CC(=O)C=C1CCC1C3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](Cl)[C@@]12Cl,9979097.0,,BBB+,"InChI=1S/C21H26Cl2O4/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-24)19(14,2)10-16(22)21(15,18)23/h5,7,9,14-16,24,27H,3-4,6,8,10-11H2,1-2H3/t14?,15?,16-,18-,19-,20-,21-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4960,acn-036954,"(6s,9r,10s,11s,13s,16r,17s)-6,9-difluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",C[C@]12C=CC(=O)C=C1[C@@H](F)CC1C3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,9979045.0,,BBB+,"InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11?,12?,14-,15+,16-,18-,19-,20-,21-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4961,isoflupredone,"(8s,9r,10s,11s,13s,14s,17r)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,127516.0,,BBB+,"InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4962,cloprednol,"(9s,10r,11s,13s,14s,17r)-6-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8h-cyclopenta[a]phenanthren-3-one",C[C@]12C=CC(=O)C=C1C(Cl)=CC1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,10023463.0,,BBB+,"InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12?,13-,16-,18+,19-,20-,21-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4963,oxisopred,"(1s,2r,10s,11s,14r,15s,17s)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,6.011,15]heptadec-3-ene-5,7-dione",C[C@]12C=CC(=O)C1C(=O)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,10474664.0,,BBB+,"InChI=1S/C21H28O6/c1-19-7-6-14(24)18(19)13(23)4-3-11-12-5-8-21(27,16(26)10-22)20(12,2)9-15(25)17(11)19/h6-7,11-12,15,17-18,22,25,27H,3-5,8-10H2,1-2H3/t11-,12-,15-,17+,18?,19+,20-,21-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4964,loteprednol,"chloromethyl (8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-17-carboxylate",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)OCCl,9865442.0,,BBB+,"InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_4965,hydrocortisone cypionate,"[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate",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)COC(=O)CCC1CCCC1,223253.0,,BBB+,"InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1",,R6|,training,,67,1012
+B3DB_classification_5066,norethindrone,"17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one",C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C,4536.0,,BBB-,"InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3",,R14|,training,,67,1012
+B3DB_classification_5067,levonorgestrel,"13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one",C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC,4542.0,,BBB-,"InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3",,R14|R23|,training,,67,1012
+B3DB_classification_5068,mls003115428,"17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol",C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C,2949.0,,BBB-,"InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3",,R14|R23|,training,,67,1012
+B3DB_classification_5069,ethinyl estradiol,"17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-diol",C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C,3285.0,,BBB-,"InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3",,R14|,training,,67,1012
+B3DB_classification_5070,"(8r,9s,13s,14s,17r)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-ol","3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-ol",C#CC1(O)CCC2C3CCc4cc(OC5CCCC5)ccc4C3CCC21C,1451.0,,BBB-,"InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3",,R14|R23|,training,,67,1012
+B3DB_classification_5075,calcitriol,"5-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O,2524.0,,BBB-,"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3",,R14|,training,,67,1012
+B3DB_classification_5076,alfacalcidol,"5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)C)CC(O)CC1O,2091.0,,BBB-,"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3",,R14|,training,,67,1012
+B3DB_classification_5077,ergocalciferol,"3-[2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol",C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,3249.0,,BBB-,"InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3",,R14|,training,,67,1012
+B3DB_classification_5078,cholecalciferol (undefined stereochemistry),"3-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol",C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C,2735.0,,BBB-,"InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3",,R14|,training,,67,1012
+B3DB_classification_5082,megestrol acetate,"17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-3-one",CC(=O)C1(O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,4474932.0,,BBB-,"InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3",,R14|,training,,67,1012
+B3DB_classification_5083,medroxyprogesterone,"17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one",CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C,541103.0,,BBB-,"InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3",,R14|,training,,67,1012
+B3DB_classification_5084,dydrogesterone,"17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one",CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C,3181.0,,BBB-,"InChI=1S/C21H28O2/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/h4-5,12,16-19H,6-11H2,1-3H3",,R14|R23|,training,,67,1012
+B3DB_classification_5092,ctk8i5337,"[2-(9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate",CC(=O)OCC(=O)C1(O)C(O)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,13756003.0,,BBB-,"InChI=1S/C23H29FO7/c1-12(25)31-11-19(29)23(30)17(27)9-16-15-5-4-13-8-14(26)6-7-20(13,2)22(15,24)18(28)10-21(16,23)3/h6-8,15-18,27-28,30H,4-5,9-11H2,1-3H3",,R14|,training,,67,1012
+B3DB_classification_5100,mls000678252,"s-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl) ethanethioate",CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12,5267.0,,BBB-,"InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3",,R14|R15|,training,,67,1012
+B3DB_classification_5132,dehydrocholic,"4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid",CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C,2975.0,,BBB-,"InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)",,R14|,training,,67,1012
+B3DB_classification_5133,"3,7-dihydroxycholan-24-oic acid","4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoic acid",CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,5645.0,,BBB-,"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)",,R14|,training,,67,1012
+B3DB_classification_5149,"9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one","9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one",CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C,3387.0,,BBB-,"InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3",,R14|,training,,67,1012
+B3DB_classification_5151,"5a,7a-dimethyl-1,1a,5,5a,5b,6,7,7a,8a,9,9a,9b,9c,9d-tetradecahydro-3'h-spiro[cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-8,2'-furan]-3,5'(4h,4'h)-dione","10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione",CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1,12803450.0,,BBB-,"InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3",,R14|R23|,training,,67,1012
+B3DB_classification_5152,methyltestosterone,"17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one",CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,4160.0,,BBB-,"InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3",,R14|,training,,67,1012
+B3DB_classification_5153,modrastane,"5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile",CC12CCC3C(CCC45OC4C(O)=C(C#N)CC35C)C1CCC2O,535161.0,,BBB-,"InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3",,R14|,training,,67,1012
+B3DB_classification_5154,formestane,"4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthrene-3,17-dione",CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CCC2=O,3408.0,,BBB-,"InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3",,R14|R23|,training,,67,1012
+B3DB_classification_5155,testolactone,"10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3h-naphtho[2,1-f]chromene-2,8-dione",CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC(=O)O2,5407.0,,BBB-,"InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3",,R14|R23|,training,,67,1012
+B3DB_classification_5156,estramustine,"(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) n,n-bis(2-chloroethyl)carbamate",CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2O,18140.0,,BBB-,"InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3",,R14|R23|,training,,67,1012
+B3DB_classification_5157,estropipate,"(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl) hydrogen sulfate",CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2=O,699.0,,BBB-,"InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)",,R14|R23|,training,,67,1012
+B3DB_classification_5158,oxandrolone,"1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-7-one",CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,249098.0,,BBB-,"InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3",,R14|,training,,67,1012
+B3DB_classification_5159,stanozolol,"2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol",CC12Cc3cn[nH]c3CC1CCC1C2CCC2(C)C1CCC2(C)O,5277.0,,BBB-,"InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)",,R14|R23|,training,,67,1012
+B3DB_classification_5164,calusteron,"17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one",CC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC3(C)O)C12,519213.0,,BBB-,"InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3",,R14|,training,,67,1012
+B3DB_classification_5165,dexamethasone,"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",CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,3003.0,,BBB+,"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",,R14|R23|,training,,67,1012
+B3DB_classification_5166,dihydrotachysterol,"3-[2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol",CC1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,3070.0,,BBB-,"InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3",,R14|,training,,67,1012
+B3DB_classification_5180,ethylnandrol,"17-ethyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-ol",CCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C,3302.0,,BBB-,"InChI=1S/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3",,R14|R23|,training,,67,1012
+B3DB_classification_5287,eplerenone,"methyl 2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate",COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13,21865526.0,,BBB-,"InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3",,R14|R23|,training,,67,1012
+B3DB_classification_5442,norgestrel,"(8r,9s,10r,13s,14s,17r)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one",C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,13109.0,,BBB-,"InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1",,R15|,training,,67,1012
+B3DB_classification_5444,calcitriol,"(1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,5280453.0,,BBB-,"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1",,R15|,training,,67,1012
+B3DB_classification_5445,cholecalciferol,"(1s,3z)-3-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol",C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12,5280795.0,,BBB-,"InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1",,R15|,training,,67,1012
+B3DB_classification_5453,megestrolacetate,"[(8r,9s,10r,13s,14s,17r)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-17-yl] acetate",CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,11683.0,,BBB-,"InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1",,R15|,training,,67,1012
+B3DB_classification_5454,medroxyprogesterone,"(6s,8r,9s,10r,13s,14s,17r)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one",CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,10631.0,,BBB-,"InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1",,R15|,training,,67,1012
+B3DB_classification_5465,flunisolide,"(1s,2s,4r,8s,9s,11s,12s,13r,19s)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,82153.0,,BBB-,"InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1",,R15|,training,,67,1012
+B3DB_classification_5525,fluoxymesterone,"(8s,9r,10s,11s,13s,14s,17s)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one",C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,6446.0,,BBB-,"InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1",,R15|,training,,67,1012
+B3DB_classification_5526,estramustine,"[(8r,9s,13s,14s,17s)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] n,n-bis(2-chloroethyl)carbamate",C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,259331.0,,BBB-,"InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1",,R15|,training,,67,1012
+B3DB_classification_5563,smr000539419,"13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one",C#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3CCC21CC,2999.0,,BBB-,"InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3",,R23|,training,,67,1012
+B3DB_classification_5564,norelgestromin,"(3z)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol",C#CC1(O)CCC2C3CCC4=C/C(=N\O)CCC4C3CCC21CC,,,BBB-,"InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15-",,R23|,training,,67,1012
+B3DB_classification_5565,gestrinone,"13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",C#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21CC,628035.0,,BBB-,"InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3",,R23|,training,,67,1012
+B3DB_classification_5566,etonogestrel,"13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one",C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CC,14883207.0,,BBB-,"InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3",,R23|,training,,67,1012
+B3DB_classification_5567,chembl3560261,"13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol",C#CC1(O)CCC2C3CCC4=CCCCC4C3C(=C)CC21CC,4659180.0,,BBB-,"InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3",,R23|,training,,67,1012
+B3DB_classification_5568,inostral,"17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-ol",C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C,4080.0,,BBB-,"InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3",,R23|,training,,67,1012
+B3DB_classification_5569,norgestimate,"[(3z)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate",C#CC1(OC(C)=O)CCC2C3CCC4=C/C(=N\O)CCC4C3CCC21CC,9576068.0,,BBB-,"InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17-",,R23|,training,,67,1012
+B3DB_classification_5570,"(17-acetyloxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl) acetate","(17-acetyloxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl) acetate",C#CC1(OC(C)=O)CCC2C3CCC4=CC(OC(C)=O)CCC4C3CCC21C,3304.0,,BBB-,"InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3",,R23|,training,,67,1012
+B3DB_classification_5583,doxercalciferol,"(5e)-5-[(2e)-2-[1-[(e)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",C=C1/C(=C/C=C2\CCCC3(C)C2CCC3C(C)/C=C/C(C)C(C)C)CC(O)CC1O,6122659.0,,BBB-,"InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12+",,R23|,training,,67,1012
+B3DB_classification_5584,calcipotriol,"(5e)-5-[(2e)-2-[1-[(e)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",C=C1/C(=C/C=C2\CCCC3(C)C2CCC3C(C)/C=C/C(O)C2CC2)CC(O)CC1O,5353464.0,,BBB-,"InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10+",,R23|,training,,67,1012
+B3DB_classification_5585,eldecalcitol,"(5e)-5-[(2e)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol",C=C1/C(=C/C=C2\CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)C(OCCCO)C1O,14304795.0,,BBB-,"InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12+",,R23|,training,,67,1012
+B3DB_classification_5586,calcitriol,"(5e)-5-[(2e)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",C=C1/C(=C/C=C2\CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O,5353466.0,,BBB-,"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11+",,R23|,training,,67,1012
+B3DB_classification_5587,alfacalcidol,"(5e)-5-[(2e)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",C=C1/C(=C/C=C2\CCCC3(C)C2CCC3C(C)CCCC(C)C)CC(O)CC1O,5353396.0,,BBB-,"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12+",,R23|,training,,67,1012
+B3DB_classification_5590,exemestane,"10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione",C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12,4460995.0,,BBB-,"InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3",,R23|,training,,67,1012
+B3DB_classification_5591,ergocalciferol,"(3e)-3-[(2e)-2-[1-[(e)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol",C=C1CCC(O)C/C1=C\C=C1/CCCC2(C)C1CCC2C(C)/C=C/C(C)C(C)C,5353610.0,,BBB-,"InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+",,R23|,training,,67,1012
+B3DB_classification_5592,calcidiol,"(3e)-3-[(2e)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol",C=C1CCC(O)C/C1=C\C=C1/CCCC2(C)C1CCC2C(C)CCCC(C)(C)O,5353325.0,,BBB-,"InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12+",,R23|,training,,67,1012
+B3DB_classification_5593,"3-{2-[7-(1,5-dimethylhexyl)-6-methylbicyclo[4.3.0]non-2-ylidene]ethylidene}-4- methylenecyclohexan-1-ol","(3e)-3-[(2e)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol",C=C1CCC(O)C/C1=C\C=C1/CCCC2(C)C1CCC2C(C)CCCC(C)C,5353527.0,,BBB-,"InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+",,R23|,training,,67,1012
+B3DB_classification_5598,mcule-5010058438,"13-methyl-17-prop-2-enyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-ol",C=CCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C,2096.0,,BBB-,"InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3",,R23|,training,,67,1012
+B3DB_classification_5604,paricalcitol,"5-[(2e)-2-[1-[(e)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol",CC(/C=C/C(C)C(C)(C)O)C1CCC2/C(=C/C=C3CC(O)CC(O)C3)CCCC21C,122172918.0,,BBB-,"InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,20-10?,21-11+",,R23|,training,,67,1012
+B3DB_classification_5613,cyproterone,"(15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl) acetate",CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C,2914.0,,BBB-,"InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3",,R23|,training,,67,1012
+B3DB_classification_5614,"3,20-dioxopregna-4,6-dien-17-yl acetate","(17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-17-yl) acetate",CC(=O)OC1(C(C)=O)CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC21C,3839280.0,,BBB-,"InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3",,R23|,training,,67,1012
+B3DB_classification_5615,medroxyprogesterone,"(17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl) acetate",CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C,4042.0,,BBB-,"InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3",,R23|,training,,67,1012
+B3DB_classification_5645,tauroursodeoxycholic acid,"2-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid",CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,22338.0,,BBB-,"InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)",,R23|,training,,67,1012
+B3DB_classification_5658,dienogest,"2-(17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)acetonitrile",CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC#N,13175121.0,,BBB-,"InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3",,R23|,training,,67,1012
+B3DB_classification_5659,trilostane [usan:ban:inn:jan],"15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile",CC12CCC3C(CCC45OC4C(=O)C(C#N)CC35C)C1CCC2O,26163.0,,BBB-,"InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h11-15,17,22H,3-9H2,1-2H3",,R23|,training,,67,1012
+B3DB_classification_5661,nandrobolic,"(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate",CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)CCc1ccccc1,4435.0,,BBB-,"InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3",,R23|,training,,67,1012
+B3DB_classification_5662,fulvestrant r enantiomer,"13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol",CC12CCC3c4ccc(O)cc4CC(CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3C1CCC2O,3478439.0,,BBB-,"InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3",,R23|,training,,67,1012
+B3DB_classification_5663,estriol,"13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol",CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,3269.0,,BBB-,"InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3",,R23|,training,,67,1012
+B3DB_classification_5671,2.alpha.-methyldihydrotestosterone,"17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one",CC1CC2(C)C(CCC3C4CCC(O)C4(C)CCC32)CC1=O,3167.0,,BBB-,"InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3",,R23|,training,,67,1012
+B3DB_classification_5673,dihydrotachysterol,"(3e)-3-[(2e)-2-[1-[(e)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol",CC1CCC(O)C/C1=C\C=C1/CCCC2(C)C1CCC2C(C)/C=C/C(C)C(C)C,5353584.0,,BBB-,"InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+",,R23|,training,,67,1012
+B3DB_classification_5701,nandrolone decanoate,"(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl) decanoate",CCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C,4432.0,,BBB-,"InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3",,R23|,training,,67,1012
+B3DB_classification_5834,equilin,"(9s,13s,14s)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6h-cyclopenta[a]phenanthren-17-one",C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O,223368.0,,BBB-,"InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1",,R23|,training,,67,1012
+B3DB_classification_5973,,,C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]4(C)[C@@H]3CC[C@@]21C,,,BBB+,"InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22-,23+,24+,26+,27-,28+/m0/s1",,R24|,training,,67,1012
+B3DB_classification_5975,,,C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@@H]3CC[C@@]21C,,,BBB+,"InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17+,18+,19-,20+,21+/m1/s1",,R24|,training,,67,1012
+B3DB_classification_5982,,,C=C(C(=O)COC(=O)c1ccncc1)[C@]1(C)C[C@@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@]12CO[C@H](/C=C/C)O2,,,BBB+,"InChI=1S/C31H37NO7/c1-5-6-26-38-18-31(39-26)23-8-7-21-15-22(33)9-12-29(21,3)27(23)24(34)16-30(31,4)19(2)25(35)17-37-28(36)20-10-13-32-14-11-20/h5-6,10-11,13-15,23-24,26-27,34H,2,7-9,12,16-18H2,1,3-4H3/b6-5+/t23-,24-,26+,27-,29+,30+,31-/m1/s1",,R24|,training,,67,1012
+B3DB_classification_5985,,,C=C1C[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO,,,BBB+,"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h4-5,9,15-17,19,23,25,27H,1,6-8,10-11H2,2-3H3/t15-,16-,17+,19-,20-,21-,22-/m1/s1",,R24|,training,,67,1012
+B3DB_classification_5986,,,C=C1C[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,,,BBB+,"InChI=1S/C22H27FO5/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/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17+,19-,20-,21-,22-/m1/s1",,R24|,training,,67,1012
+B3DB_classification_5987,,,C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO,,,BBB+,"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19+,20-,21+,22+/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6008,,,C=C[C@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C24H29FO6/c1-4-20-30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,2)23(15,25)17(28)11-22(16,3)24(19,31-20)18(29)12-26/h4,7-9,15-17,19-20,26,28H,1,5-6,10-12H2,2-3H3/t15-,16-,17-,19-,20-,21+,22-,23+,24-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6012,,,CC(=O)CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(Cl)[C@@H](Cl)C[C@@]21C,,,BBB+,"InChI=1S/C23H28Cl2O4/c1-13(26)10-19(28)22(29)9-7-16-17-5-4-14-11-15(27)6-8-20(14,2)23(17,25)18(24)12-21(16,22)3/h6,8,11,16-18,29H,4-5,7,9-10,12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23-/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6013,,,CC(=O)CC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CC(C#N)=C4C=C(OCCCl)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C,,,BBB+,"InChI=1S/C29H37ClFNO6/c1-16(33)10-22(34)29-24(37-25(2,3)38-29)13-20-21-11-17(15-32)19-12-18(36-9-8-30)6-7-26(19,4)28(21,31)23(35)14-27(20,29)5/h12,20-21,23-24,35H,6-11,13-14H2,1-5H3/t20-,21-,23+,24-,26-,27+,28-,29-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6016,,,CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@H]3[C@H](O)C[C@@]21C,,,BBB+,"InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22+,23+/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6017,"[2-[(8r,9r,10s,13s,14r,17r)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate","[2-[(8r,9r,10s,13s,14r,17r)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@@]21C,40467135.0,,BBB+,"InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22+,23+/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6018,,,CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@@H](C)C4=CC(=O)C=C[C@@]4(C)[C@@H]3[C@H](O)C[C@@]21C,,,BBB+,"InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23+,24+/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6019,zinc66348754,"[2-[(8s,9r,10s,11r,13s,14s,17r)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C,95171181.0,,BBB+,"InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18+,20-,21-,22-,23-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6020,zinc118913190,"[2-[(8s,9r,10s,11r,13s,14s,17r)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C,54331832.0,,BBB+,"InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18+,20-,21-,22-,23-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6021,,,CC(=O)OCC(=O)[C@@]1(O)[C@@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C,,,BBB+,"InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19+,21-,22-,23-,24-,25+/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6022,,,CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Br)=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C,,,BBB+,"InChI=1S/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3/t14-,15-,18-,20+,22-,23-,24-,25-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6023,,,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C,,,BBB+,"InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21+,23-,24-,25-,26-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6024,,,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C,,,BBB+,"InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17-,18-,19+,21-,22-,23-,24-,25+/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6025,,,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,,,BBB+,"InChI=1S/C26H33FO7/c1-13(28)32-12-20(31)26-21(33-23(2,3)34-26)10-16-15-9-18(27)17-8-14(29)6-7-24(17,4)22(15)19(30)11-25(16,26)5/h6-8,15-16,18-19,21-22,30H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,22+,24-,25+,26+/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6026,,,CC(=O)OCC(=O)[C@H]1[C@@H](C)C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(Cl)[C@@H](O)C[C@@]21C,,,BBB+,"InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15+,16+,18-,20-,21+,22-,23+,24+/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6027,zinc253586540,"[2-[(8s,9s,10r,11r,13r,14s,17s)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]21C,124909221.0,,BBB+,"InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18+,20+,21-,22+,23+/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6028,,,CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@@]4(C)[C@H]3C(=O)C[C@]21C,,,BBB+,"InChI=1S/C23H27ClO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17,20,29H,5,7,9-11H2,1-3H3/t14-,15-,17-,20+,21+,22+,23+/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6029,,,CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]21C,,,BBB+,"InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19+,21-,22-,23-,24-/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6030,,,CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C,,,BBB+,"InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29+,30-,31-,32-/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6031,,,CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@H]2[C@@H]3CC(F)(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C24H29F3O6/c1-12-7-15-16-9-22(25,26)17-8-14(29)5-6-20(17,3)23(16,27)18(30)10-21(15,4)24(12,32)19(31)11-33-13(2)28/h5-6,8,12,15-16,18,30,32H,7,9-11H2,1-4H3/t12-,15+,16+,18-,20+,21-,23+,24-/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6032,,,CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]21C,,,BBB+,"InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23-,24-/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6033,,,CC(=O)OCC(=O)[C@]1(OC(=O)C(C)C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C28H37FO7/c1-15(2)24(34)36-28(23(33)14-35-17(4)30)16(3)11-21-20-8-7-18-12-19(31)9-10-25(18,5)27(20,29)22(32)13-26(21,28)6/h9-10,12,15-16,20-22,32H,7-8,11,13-14H2,1-6H3/t16-,20+,21+,22-,25+,26-,27+,28-/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6034,,,CC(=O)OCC(=O)[C@]1(OC(=O)c2ccco2)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23-,26+,27-,28+,29-/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6035,,,CC(=O)OCC(=O)[C@]12N=C(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,,,BBB+,"InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21-,22+,23-,24+,25-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6036,,,CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C,,,BBB+,"InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19+,21+,23-,24-,25-,26-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6037,"[2-[(1r,2r,4s,8r,9s,11s,12s,13s)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate","[2-[(1r,2r,4s,8r,9s,11s,12s,13s)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate",CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3CC(C=O)=C4C=C(OCCCl)CC[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C,125125237.0,,BBB+,"InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21-,22+,24+,26+,27+,28-,29+/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6038,,,CC(=O)OCC(=O)[C@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]12C,,,BBB+,"InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24+,25+,27+,28-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6048,,,CC(=O)O[C@@H](C)C(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C,,,BBB+,"InChI=1S/C24H31FO6/c1-13(31-14(2)26)20(29)23(30)10-8-17-18-6-5-15-11-16(27)7-9-21(15,3)24(18,25)19(28)12-22(17,23)4/h7,9,11,13,17-19,28,30H,5-6,8,10,12H2,1-4H3/t13-,17+,18+,19-,21+,22-,23-,24+/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6052,,,CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](CC[C@H]4[C@@H](C)CCCC(C)C)[C@@H]3C[C@H](Br)[C@@]2(Br)C1,,,BBB+,"InChI=1S/C29H48Br2O2/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(30)29(31)17-21(33-20(4)32)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21-,22-,23-,24-,25+,26-,27-,28+,29-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6054,hms3652d17,"[(6s,8s,9r,10s,11r,13s,14s,17r)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate",CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C,129010271.0,,BBB+,"InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20+,21-,22-,23-,24-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6057,,,CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]21C,,,BBB+,"InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)/t17-,18+,19+,20-,21-,24+,25+/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6058,,,CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]21C,,,BBB+,"InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14-,15-,16+,17-,19+,20-,21+/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6059,,,CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C,,,BBB+,"InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17-,18-,19+,20-,21-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6060,,,CC(=O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@@]4(C)[C@H]3[C@@H](O)C[C@@]12C,,,BBB+,"InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h7-8,10,12,15-17,19-20,25H,5-6,9,11H2,1-4H3/t12-,15-,16-,17-,19-,20+,21+,22-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6061,"(8r,9r,10s,11r,13s,14r,17r)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one","(8r,9r,10s,11r,13s,14r,17r)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one",CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@H]3[C@H](O)C[C@@]21C,29926695.0,,BBB+,"InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h6,8,10,15-18,24-25H,4-5,7,9,11H2,1-3H3/t15-,16-,17-,18+,19-,20+,21+/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6062,zinc25547986,"(6s,8s,9r,10s,11r,13s,14s,17r)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C,92835980.0,,BBB+,"InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18+,19-,20-,21-,22-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6063,,,CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@@](C)(O)CC[C@@]4(C)[C@H]3CC[C@]12C,,,BBB+,"InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17-,18-,19+,20+,21-,22-/m1/s1",,R24|,training,,67,1012
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+B3DB_classification_6118,,,CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CCl)O1,,,BBB+,"InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17+,19+,21-,22+,23-,24+/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6119,,,CC1(C)O[C@H]2C[C@@H]3[C@H]4CC[C@@H]5CC(=O)CC[C@@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C24H35FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h13,15-17,19,26,28H,5-12H2,1-4H3/t13-,15-,16-,17+,19+,21-,22+,23-,24+/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6120,,,CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21+,22-,23+,24+/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6121,,,CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)COC(=O)C2CC2)O1,,,BBB+,"InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3/t16-,17-,19-,20-,22+,25+,26-,27+,28-/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6122,,,CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22+,23+,24+/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6123,,,CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@]4(Cl)[C@@H](Cl)C[C@@]3(C)[C@@]2(C(=O)CCl)O1,,,BBB+,"InChI=1S/C24H28Cl3FO4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,27)17(26)10-22(13,4)24(19,32-20)18(30)11-25/h5-7,13-14,16-17,19H,8-11H2,1-4H3/t13-,14-,16+,17+,19+,21-,22-,23-,24+/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6124,,,CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@]4(Cl)[C@@H](Cl)C[C@@]3(C)[C@@]2(C(=O)CF)O1,,,BBB+,"InChI=1S/C24H28Cl2F2O4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19H,8-11H2,1-4H3/t13-,14-,16+,17+,19+,21-,22-,23-,24+/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6125,,,CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@]4(Cl)[C@@H](Cl)C[C@@]3(C)[C@@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14-,16+,17+,19+,21-,22-,23-,24+/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6166,,,CC1=C[C@@H]2[C@@H]([C@@H](O)C[C@]3(C)[C@H]2C[C@@H](C)[C@@]3(O)C(=O)COC(=O)c2cccc(S(=O)(=O)O)c2)[C@]2(C)Cc3cnn(-c4ccccc4)c3C=C12,,,BBB+,"InChI=1S/C37H40N2O8S/c1-21-13-27-29-14-22(2)37(43,32(41)20-47-34(42)23-9-8-12-26(15-23)48(44,45)46)36(29,4)18-31(40)33(27)35(3)17-24-19-38-39(30(24)16-28(21)35)25-10-6-5-7-11-25/h5-13,15-16,19,22,27,29,31,33,40,43H,14,17-18,20H2,1-4H3,(H,44,45,46)/t22-,27+,29+,31+,33+,35-,36-,37-/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6170,betamethasone dipropionate ep impurity e,"[2-[(8s,9r,10s,11s,13r,14s,16s,17r)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate",CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]21C,12790156.0,,BBB+,"InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26+,27-,28-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6171,,,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C,,,BBB+,"InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21+,25-,26+,27-,28+/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6172,,,CCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]12C,,,BBB+,"InChI=1S/C27H34F2O7/c1-6-22(33)34-13-20(32)27-21(35-23(2,3)36-27)11-15-16-10-18(28)17-9-14(30)7-8-24(17,4)26(16,29)19(31)12-25(15,27)5/h7-9,15-16,18-19,21,31H,6,10-13H2,1-5H3/t15-,16-,18-,19+,21-,24-,25-,26-,27-/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6173,,,CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@@H]3[C@H]([C@@H](O)C[C@]21C)[C@]1(C)C=CC(=O)C=C1C[C@@H]3Cl,,,BBB+,"InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20-,24-,25-,26+,27+,28+/m0/s1",,R24|,training,,67,1012
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+B3DB_classification_6626,zinc40476855,"(8r,9r,10r,13s,14r,16s,17r)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione",C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO,124422931.0,,BBB+,"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,19-,20-,21-,22-/m0/s1",,R24|,training,,67,1012
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+B3DB_classification_6629,,,C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,,,BBB+,"InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17-,19+,20-,21+,22-/m0/s1",,R24|,training,,67,1012
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+B3DB_classification_6631,,,C[C@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,,,BBB+,"InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16-,18-,19+,20-,21+,22+/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6632,,,C[C@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C,,,BBB+,"InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19-,21-,22+,25-,26+,27+/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6633,,,C[C@H]1C[C@@H]2[C@@H]([C@H](O)C[C@@]3(C)[C@H](C(=O)O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12,,,BBB+,"InChI=1S/C21H30O4/c1-11-8-13-14-4-5-15(19(24)25)21(14,3)10-17(23)18(13)20(2)7-6-12(22)9-16(11)20/h9,11,13-15,17-18,23H,4-8,10H2,1-3H3,(H,24,25)/t11-,13-,14-,15-,17+,18-,20-,21+/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6634,,,C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C,,,BBB+,"InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16-,17-,19-,21+,22+,25-,26-,27-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6642,,,C[C@]1(c2ccccc2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3/t20-,21-,22+,24+,25-,26+,27-,28-,29+/m0/s1",,R24|,training,,67,1012
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+B3DB_classification_6645,,,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,,,BBB+,"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",,R24|,training,,67,1012
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+B3DB_classification_6647,,,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO,,,BBB+,"InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20-,21-/m1/s1",,R24|,training,,67,1012
+B3DB_classification_6648,,,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@@H](C(=O)CO)CC[C@H]12,,,BBB-,"InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15+,16+,17-,19+,20-,21-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6649,,,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)COC(=O)CCC(=O)O,,,BBB+,"InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18+,22+,23-,24+,25+/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6650,,,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)CS,,,BBB+,"InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16+,18+,19-,20+,21+/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6652,zinc3881869,"(8r,9r,13s,14s,17r)-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]1CC[C@H]2O,11869602.0,,BBB-,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15+,16-,17+,18-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6653,zinc37263687,"(8s,9r,10s,11r,13s,14s,16s,17s)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@@]12F,93289042.0,,BBB+,"InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15-,16+,18-,19-,20-,21-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6654,"(6s,8s,9r,10s,11r,13s,14s,16s,17s)-6,9-difluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one","(6s,8s,9r,10s,11r,13s,14s,16s,17s)-6,9-difluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@@]12F,139025299.0,,BBB+,"InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15-,16+,18-,19-,20-,21-/m0/s1",,R24|,training,,67,1012
+B3DB_classification_6824,,,C#C[C@@]1(O)C=C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21CC,,,BBB+,"InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17-,18+,19+,20-,21+/m0/s1",,R27|,training,,67,1012
+B3DB_classification_6825,,,C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3C=C[C@@]21CC,,,BBB+,"InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,16-19,23H,3,5-8,10,12H2,1H3/t16-,17-,18+,19+,20-,21+/m0/s1",,R27|,training,,67,1012
+B3DB_classification_6826,,,C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C,,,BBB+,"InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16-,17+,18+,19-,20+/m0/s1",,R27|,training,,67,1012
+B3DB_classification_6827,"(8r,9r,10r,13s,14r,17s)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one","(8r,9r,10r,13s,14r,17s)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one",C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21CC,139025743.0,,BBB+,"InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17-,18+,19+,20-,21+/m0/s1",,R27|,training,,67,1012
+B3DB_classification_6828,,,C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3CC[C@@]21C,,,BBB+,"InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16-,17+,18+,19-,20+/m0/s1",,R27|,training,,67,1012
+B3DB_classification_6829,,,C#C[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@@]21C,,,BBB+,"InChI=1S/C28H35NO2/c1-5-28(31)15-14-25-23-12-8-19-16-21(30)11-13-22(19)26(23)24(17-27(25,28)2)18-6-9-20(10-7-18)29(3)4/h1,6-7,9-10,19,23-25,31H,8,11-17H2,2-4H3/t19-,23+,24+,25-,27+,28-/m1/s1",,R27|,training,,67,1012
+B3DB_classification_6830,zinc169293457,"(8r,9r,13s,14r,17s)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-diol",C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C,6093253.0,,BBB+,"InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17+,18+,19-,20+/m0/s1",,R27|,training,,67,1012
+B3DB_classification_6831,zinc169341273,"(8r,9r,13s,14r,17s)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-ol",C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C,6093398.0,,BBB+,"InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18+,19+,20-,21+/m0/s1",,R27|,training,,67,1012
+B3DB_classification_6832,,,C#C[C@@]1(O)CC[C@@H]2[C@H]3[C@@H](C)CC4=C(CCC(=O)C4)[C@@H]3CC[C@@]21C,,,BBB+,"InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20-,21+/m0/s1",,R27|,training,,67,1012
+B3DB_classification_6833,,,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3C(=C)C[C@]21CC,,,BBB+,"InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20-,21+,22+/m0/s1",,R27|,training,,67,1012
+B3DB_classification_6834,,,C#C[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=NO)CC[C@@H]4[C@@H]3CC[C@@]21CC,,,BBB+,"InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/t18-,19-,20+,21+,22-,23+/m0/s1",,R27|,training,,67,1012
+B3DB_classification_6835,,,C#C[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@@H]3CC[C@@]21C,,,BBB+,"InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20-,21+,22+,23-,24+/m0/s1",,R27|,training,,67,1012
+B3DB_classification_6838,nivazol (nivacortol),,C#C[C@]1(O)CC[C@H]2[C@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]4(C)[C@@H]3CC[C@@]21C,,,BBB+,"InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22-,23+,24-,26+,27-,28-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6841,nicocortonide,,C/C=C/[C@@H]1O[C@@]2(C(=O)COC(=O)c3ccncc3)CC[C@@]3(O1)[C@@H]1CCC4=CC(=O)CC[C@@]4(C)[C@H]1[C@@H](O)C[C@]23C,,,BBB+,"InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4+/t22-,23+,25+,26-,28-,29+,30-,31-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6844,zinc169658384,"(1s,3r,5z)-5-[(2e)-2-[(1s,3ar,7as)-7a-methyl-1-[(2s)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCCC(C)C)C[C@H](O)C[C@H]1O,129396776.0,,BBB+,"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m0/s1",,R27|,training,,67,1012
+B3DB_classification_6846,isoprednidene,,C=C1C[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)CO,,,BBB+,"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h4-5,9,15-17,19,23,25,27H,1,6-8,10-11H2,2-3H3/t15-,16+,17-,19-,20+,21-,22+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6847,prednylidene,,C=C1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)CO,,,BBB+,"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3/t15-,16+,17-,19-,20+,21-,22+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6848,fluprednidene,,C=C1C[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,,,BBB+,"InChI=1S/C22H27FO5/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/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16+,17-,19+,20+,21-,22+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6871,acrocinonide,,C=C[C@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@@]4(F)[C@@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C24H29FO6/c1-4-20-30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,2)23(15,25)17(28)11-22(16,3)24(19,31-20)18(29)12-26/h4,7-9,15-17,19-20,26,28H,1,5-6,10-12H2,2-3H3/t15-,16+,17-,19+,20-,21+,22+,23-,24+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6878,dichlorisone-acetate,,CC(=O)CC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(Cl)[C@H](Cl)C[C@]21C,,,BBB+,"InChI=1S/C23H28Cl2O4/c1-13(26)10-19(28)22(29)9-7-16-17-5-4-14-11-15(27)6-8-20(14,2)23(17,25)18(24)12-21(16,22)3/h6,8,11,16-18,29H,4-5,7,9-10,12H2,1-3H3/t16-,17+,18+,20+,21+,22-,23-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6879,cicortonide,,CC(=O)CC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@H]3CC(C#N)=C4C=C(OCCCl)CC[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]12C,,,BBB+,"InChI=1S/C29H37ClFNO6/c1-16(33)10-22(34)29-24(37-25(2,3)38-29)13-20-21-11-17(15-32)19-12-18(36-9-8-30)6-7-26(19,4)28(21,31)23(35)14-27(20,29)5/h12,20-21,23-24,35H,6-11,13-14H2,1-5H3/t20-,21+,23+,24-,26+,27+,28-,29+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6888,,,CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C,,,BBB+,"InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17+,18+,20+,21+,22+,23-/m1/s1",,R27|,training,,67,1012
+B3DB_classification_6889,isoflupredone-acetate,,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17+,18+,20+,21+,22-,23-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6890,prednisolone-acetate,,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17+,18-,20-,21-,22-,23+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6891,fludrocortisone-acetate,,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17+,18+,20+,21+,22-,23-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6892,cortisone-acetate,,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C,,,BBB+,"InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17+,20-,21-,22-,23+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6893,hydrocortisone-acetate,,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17+,18-,20-,21-,22-,23+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6894,chloroprednisone-acetate,,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3C[C@H](Cl)C4=CC(=O)C=C[C@@]4(C)[C@H]3C(=O)C[C@]21C,,,BBB+,"InChI=1S/C23H27ClO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17,20,29H,5,7,9-11H2,1-3H3/t14-,15+,17+,20-,21-,22-,23+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6895,cortivazol,,CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25-,27+,29+,30+,31+,32-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6896,cormethasoneacetate (cormetasone-acetate),,CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@H]3CC(F)(F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C24H29F3O6/c1-12-7-15-16-9-22(25,26)17-8-14(29)5-6-20(17,3)23(16,27)18(30)10-21(15,4)24(12,32)19(31)11-33-13(2)28/h5-6,8,12,15-16,18,30,32H,7,9-11H2,1-4H3/t12-,15-,16+,18+,20+,21+,23-,24-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6897,betamethasone-acetate (dexamethasone-acetate),,CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18-,19+,21+,22+,23-,24-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6898,paramethasone-acetate,,CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16-,18-,19+,21+,22+,23+,24-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6899,triamcinolone-diacetate,,CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18+,19-,21-,22-,23-,24+,25-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6900,dexamethasone-acefurate,,CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccco2)[C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21-,23+,26+,27+,28-,29-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6901,diflorasone-diacetate,,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18+,20-,21+,23+,24+,25-,26-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6902,fluazacort,,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@H]1C[C@H]1[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]12C,,,BBB+,"InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17-,18+,19-,21+,22-,23-,24+,25-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6903,deflazacort,,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@H]1C[C@H]1[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]12C,,,BBB+,"InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18+,19-,21+,22-,23-,24-,25-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6904,formocortal,,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@H]3CC(C=O)=C4C=C(OCCCl)CC[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]12C,,,BBB+,"InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21+,22+,24-,26+,27+,28-,29+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6905,fluocinonide,,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]12C,,,BBB+,"InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16+,18-,19+,21-,23+,24+,25-,26+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6906,flunisolide-acetate,,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]12C,,,BBB+,"InChI=1S/C26H33FO7/c1-13(28)32-12-20(31)26-21(33-23(2,3)34-26)10-16-15-9-18(27)17-8-14(29)6-7-24(17,4)22(15)19(30)11-25(16,26)5/h6-8,15-16,18-19,21-22,30H,9-12H2,1-5H3/t15-,16+,18+,19-,21+,22-,24-,25-,26-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6907,amcinonide,,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@H]1C[C@H]1[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]12C,,,BBB+,"InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20+,21-,23+,24-,25-,27+,28-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6908,clocortolone-acetate,,CC(=O)OCC(=O)[C@H]1[C@@H](C)C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(Cl)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15-,16+,18-,20+,21+,22+,23+,24-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6909,methylprednisolone-acetate,,CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C,,,BBB+,"InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17+,19-,21-,22-,23-,24+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6910,betamethasone-acibutate,,CC(=O)OCC(=O)[C@]1(OC(=O)C(C)C)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C28H37FO7/c1-15(2)24(34)36-28(23(33)14-35-17(4)30)16(3)11-21-20-8-7-18-12-19(31)9-10-25(18,5)27(20,29)22(32)13-26(21,28)6/h9-10,12,15-16,20-22,32H,7-8,11,13-14H2,1-6H3/t16-,20-,21+,22-,25-,26-,27+,28-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6911,halopredone (halopredone-acetate),,CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C(Br)=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3/t14-,15+,18-,20+,22+,23+,24+,25-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6916,acebrochol,,CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@H]4[C@H]3C[C@H](Br)[C@@]2(Br)C1,,,BBB+,"InChI=1S/C29H48Br2O2/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(30)29(31)17-21(33-20(4)32)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21+,22+,23+,24-,25-,26-,27-,28-,29-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6921,fluorometholone-acetate,,CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C,,,BBB+,"InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17+,19-,20-,21-,22-,23+,24+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6923,fluperolone (fluperolone-acetate),,CC(=O)O[C@H](C)C(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C24H31FO6/c1-13(31-14(2)26)20(29)23(30)10-8-17-18-6-5-15-11-16(27)7-9-21(15,3)24(18,25)19(28)12-22(17,23)4/h7,9,11,13,17-19,28,30H,5-6,8,10,12H2,1-4H3/t13-,17+,18-,19-,21-,22-,23+,24+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6928,,,CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@@]21C,,,BBB+,"InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15-,16+,17+,18-,22-,23-,24-/m0/s1",,R27|,training,,67,1012
+B3DB_classification_6929,,,CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C,,,BBB+,"InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19-,20+,22-,23+,24-/m0/s1",,R27|,training,,67,1012
+B3DB_classification_6932,,,CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C,,,BBB+,"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",,R27|,training,,67,1012
+B3DB_classification_6933,endrysone (endrisone),,CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C,,,BBB+,"InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h7-8,10,12,15-17,19-20,25H,5-6,9,11H2,1-4H3/t12-,15-,16-,17+,19-,20-,21-,22+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6934,deprodone,,CC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h6,8,10,15-18,24-25H,4-5,7,9,11H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6935,doxibetasol,,CC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C22H29FO4/c1-12-9-17-16-6-5-14-10-15(25)7-8-19(14,3)21(16,23)18(26)11-20(17,4)22(12,27)13(2)24/h7-8,10,12,16-18,26-27H,5-6,9,11H2,1-4H3/t12-,16+,17-,18+,19+,20+,21-,22-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6936,algestone,,CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C,,,BBB+,"InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19+,20+,21+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6937,descinolone (descinolone-acetonide),,CC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]12C,,,BBB+,"InChI=1S/C24H31FO5/c1-13(26)24-19(29-20(2,3)30-24)11-17-16-7-6-14-10-15(27)8-9-21(14,4)23(16,25)18(28)12-22(17,24)5/h8-10,16-19,28H,6-7,11-12H2,1-5H3/t16-,17+,18-,19+,21-,22-,23+,24-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6938,algestone-acetonide,,CC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C,,,BBB+,"InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3/t17-,18-,19-,20-,22+,23+,24+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6939,pregnenolone-succinate,,CC(=O)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@H](OC(=O)CCC(=O)O)CC[C@@]4(C)[C@H]3CC[C@@]12C,,,BBB+,"InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)/t17-,18-,19-,20+,21+,24-,25+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6940,ganaxolone,,CC(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@](C)(O)CC[C@@]4(C)[C@H]3CC[C@@]12C,,,BBB+,"InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16+,17+,18-,19-,20-,21+,22-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6941,alfaxalone (renanolone),,CC(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C(=O)C[C@@]12C,,,BBB+,"InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15+,16+,17-,19+,20+,21-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6942,pregnanolone (eltanolone),,CC(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@@]12C,,,BBB+,"InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17+,18-,19-,20+,21-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6943,cyclopregnol,,CC(=O)[C@H]1CC[C@H]2[C@H]3C[C@H](O)[C@@]45C[C@H]4CC[C@@]5(C)[C@H]3CC[C@@]12C,,,BBB+,"InChI=1S/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13-,14-,15-,16+,17+,18+,19+,20+,21-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6945,fluorometholone,,CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C,,,BBB+,"InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15+,17-,18-,19-,20-,21+,22+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6953,tixocortol-pivalate,,CC(C)(C)C(=O)SCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18+,19-,21-,24-,25-,26+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6954,prednisolone-tebutate,,CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19+,20-,23-,25-,26-,27+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6955,triamcinolone-hexacetonide,,CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@H]3CC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]12C,,,BBB+,"InChI=1S/C29H39FO7/c1-24(2,3)14-23(34)35-15-21(33)29-22(36-25(4,5)37-29)12-18-19-11-16-10-17(31)8-9-26(16,6)28(19,30)20(32)13-27(18,29)7/h8-10,18-20,22,32H,11-15H2,1-7H3/t18-,19+,20+,22-,26+,27+,28-,29+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6974,ciclesonide,,CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@H]1C[C@H]1[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]12C,,,BBB+,"InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23+,24-,26+,27-,29-,30-,31-,32-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_6976,cholesterol-3-18o,"(3s,8s,9r,10r,13r,14r,17s)-10,13-dimethyl-17-[(2s)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol",CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C,40557614.0,,BBB+,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21-,22-,23-,24+,25+,26-,27+/m0/s1",,R27|,training,,67,1012
+B3DB_classification_7003,,,CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@H]5[C@]4(F)[C@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C23H29FO6/c1-20(2)29-19-9-16-15-6-4-12-8-13(26)5-7-14(12)22(15,24)17(27)10-21(16,3)23(19,30-20)18(28)11-25/h5,7-8,14-17,19,25,27H,4,6,9-11H2,1-3H3/t14-,15+,16+,17-,19+,21+,22-,23+/m1/s1",,R27|,training,,67,1012
+B3DB_classification_7004,,,CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17+,19-,20+,22-,23+,24-/m0/s1",,R27|,training,,67,1012
+B3DB_classification_7005,triamcinolone-furetonide,,CC1(C)O[C@H]2C[C@H]3[C@H]4CC5=CC(=O)C=C[C@@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)COC(=O)c2cc3ccccc3o2)O1,,,BBB+,"InChI=1S/C32H33FO8/c1-28(2)40-26-14-20-21-13-18-12-19(34)9-10-29(18,3)31(21,33)24(35)15-30(20,4)32(26,41-28)25(36)16-38-27(37)23-11-17-7-5-6-8-22(17)39-23/h5-12,20-21,24,26,35H,13-16H2,1-4H3/t20-,21+,24+,26-,29+,30+,31-,32+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7006,triamcinolone-acetonide,,CC1(C)O[C@H]2C[C@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16+,17-,19+,21-,22-,23+,24-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7007,desonide,,CC1(C)O[C@H]2C[C@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16+,17-,19+,20-,22-,23-,24-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7008,halcinonide,,CC1(C)O[C@H]2C[C@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)CCl)O1,,,BBB+,"InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16+,17-,19+,21-,22-,23+,24-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7009,drocinonide,,CC1(C)O[C@H]2C[C@H]3[C@H]4CC[C@H]5CC(=O)CC[C@@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C24H35FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h13,15-17,19,26,28H,5-12H2,1-4H3/t13-,15+,16-,17+,19-,21+,22+,23-,24+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7010,triclonide,,CC1(C)O[C@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@]4(Cl)[C@H](Cl)C[C@@]3(C)[C@]2(C(=O)CCl)O1,,,BBB+,"InChI=1S/C24H28Cl3FO4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,27)17(26)10-22(13,4)24(19,32-20)18(30)11-25/h5-7,13-14,16-17,19H,8-11H2,1-4H3/t13-,14+,16-,17+,19-,21+,22+,23-,24+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7011,tralonide,,CC1(C)O[C@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@]4(Cl)[C@H](Cl)C[C@@]3(C)[C@]2(C(=O)CF)O1,,,BBB+,"InChI=1S/C24H28Cl2F2O4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19H,8-11H2,1-4H3/t13-,14+,16-,17+,19-,21+,22+,23-,24+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7012,flucloronide (fluclorolone-acetonide),,CC1(C)O[C@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@]4(Cl)[C@H](Cl)C[C@@]3(C)[C@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14+,16-,17+,19-,21+,22+,23-,24+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7013,fluocinolone-acetonide,,CC1(C)O[C@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14+,16-,17+,19-,21+,22+,23-,24+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7014,ciprocinonide,,CC1(C)O[C@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)COC(=O)C2CC2)O1,,,BBB+,"InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3/t16-,17+,19-,20+,22-,25+,26+,27-,28+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7015,flunisolide,,CC1(C)O[C@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14+,16+,17-,19+,20-,22-,23-,24-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7016,flurandrenolide (fludroxycortide),,CC1(C)O[C@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14+,16+,17-,19+,20-,22-,23-,24-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7045,cortisuzol,,CC1=C[C@H]2[C@H]([C@H](O)C[C@]3(C)[C@H]2C[C@H](C)[C@]3(O)C(=O)COC(=O)c2cccc(S(=O)(=O)O)c2)[C@]2(C)Cc3cnn(-c4ccccc4)c3C=C12,,,BBB+,"InChI=1S/C37H40N2O8S/c1-21-13-27-29-14-22(2)37(43,32(41)20-47-34(42)23-9-8-12-26(15-23)48(44,45)46)36(29,4)18-31(40)33(27)35(3)17-24-19-38-39(30(24)16-28(21)35)25-10-6-5-7-11-25/h5-13,15-16,19,22,27,29,31,33,40,43H,14,17-18,20H2,1-4H3,(H,44,45,46)/t22-,27+,29-,31+,33+,35+,36+,37-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7054,alclometasone-dipropionate,,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3[C@H]([C@H](O)C[C@]21C)[C@]1(C)C=CC(=O)C=C1C[C@H]3Cl,,,BBB+,"InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20-,24+,25+,26-,27-,28+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7055,beclomethasonedipropionate (beclometasone-dipropionate),,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(Cl)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20+,21-,25-,26-,27+,28+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7056,betamethasone-dipropionate (dexamethasone-dipropionate),,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20+,21-,25-,26-,27+,28+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7057,procinonide,,CCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]12C,,,BBB+,"InChI=1S/C27H34F2O7/c1-6-22(33)34-13-20(32)27-21(35-23(2,3)36-27)11-15-16-10-18(28)17-9-14(30)7-8-24(17,4)26(16,29)19(31)12-25(15,27)5/h7-9,15-16,18-19,21,31H,6,10-13H2,1-5H3/t15-,16+,18-,19+,21-,24+,25+,26-,27+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7059,clobetasol-propionate,,CCC(=O)O[C@@]1(C(=O)CCl)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18+,19-,22-,23-,24+,25-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7060,amelometasone,,CCC(=O)O[C@@]1(C(=O)COC)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3/t15-,18-,19+,20-,23-,24-,25+,26-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7061,ticabesone (ticabesone-propionate),,CCC(=O)O[C@@]1(C(=O)SC)[C@H](C)C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C25H32F2O5S/c1-6-20(30)32-25(21(31)33-5)13(2)9-15-16-11-18(26)17-10-14(28)7-8-22(17,3)24(16,27)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3/t13-,15+,16-,18+,19-,22-,23-,24+,25-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7062,cloticasone (cloticasone-propionate),,CCC(=O)O[C@@]1(C(=O)SCCl)[C@H](C)C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16-,18+,19-,22-,23-,24+,25-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7063,fluticasone-propionate,,CCC(=O)O[C@@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16-,18+,19-,22-,23-,24+,25-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7069,hydrocortisone-aceponate,,CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19+,20-,23-,24-,25-,26+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7070,methylprednisolone-aceponate,,CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18+,19-,21+,24+,25+,26+,27-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7071,rimexolone,,CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17-,18+,19-,21-,22-,23-,24-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7072,resocortol,,CCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C22H32O4/c1-4-18(25)22(26)10-8-16-15-6-5-13-11-14(23)7-9-20(13,2)19(15)17(24)12-21(16,22)3/h11,15-17,19,24,26H,4-10,12H2,1-3H3/t15-,16+,17-,19-,20-,21-,22+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7074,amcinafal,,CCC1(CC)O[C@H]2C[C@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3/t17-,18+,19-,21+,22-,23-,25+,26-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7075,meclorisone (meclorisone-dibutyrate),,CCCC(=O)OCC(=O)[C@@]1(OC(=O)CCC)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(Cl)[C@H](Cl)C[C@]21C,,,BBB+,"InChI=1S/C30H40Cl2O6/c1-6-8-25(35)37-17-24(34)30(38-26(36)9-7-2)18(3)14-22-21-11-10-19-15-20(33)12-13-27(19,4)29(21,32)23(31)16-28(22,30)5/h12-13,15,18,21-23H,6-11,14,16-17H2,1-5H3/t18-,21-,22+,23-,27-,28-,29+,30+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7076,clobetasone-butyrate,,CCCC(=O)O[C@@]1(C(=O)CCl)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)C(=O)C[C@]21C,,,BBB+,"InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19+,23-,24-,25+,26-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7077,icometasone-enbutate,,CCCC(=O)O[C@@]1(C(=O)COC(C)=O)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(Cl)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C28H37ClO7/c1-6-7-24(34)36-28(23(33)15-35-17(3)30)16(2)12-21-20-9-8-18-13-19(31)10-11-25(18,4)27(20,29)22(32)14-26(21,28)5/h10-11,13,16,20-22,32H,6-9,12,14-15H2,1-5H3/t16-,20-,21+,22-,25-,26-,27+,28-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7078,hydrocortisone-butyrate,,CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18+,19-,22-,23-,24-,25+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7079,hydrocortisone-buteprate,,CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20+,21-,25-,26-,27-,28+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7080,amebucort,,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@H]3C[C@H](C)C4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C28H40O7/c1-6-7-24(33)35-28(23(32)15-34-17(3)29)11-9-20-19-12-16(2)21-13-18(30)8-10-26(21,4)25(19)22(31)14-27(20,28)5/h13,16,19-20,22,25,31H,6-12,14-15H2,1-5H3/t16-,19+,20-,22+,25+,26+,27+,28-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7081,difluprednate,,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18+,20-,21+,24+,25+,26-,27-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7082,domoprednate,,CCCC(=O)O[C@]1(C(C)=O)CCC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C26H36O5/c1-5-7-22(30)31-26(16(2)27)12-6-8-20-19-10-9-17-14-18(28)11-13-24(17,3)23(19)21(29)15-25(20,26)4/h11,13-14,19-21,23,29H,5-10,12,15H2,1-4H3/t19-,20+,21-,23-,24-,25-,26+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7085,betamethasone-valerate,,CCCCC(=O)O[C@@]1(C(=O)CO)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20+,21-,24-,25-,26+,27-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7086,prednival,,CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C26H36O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h9,11,13,18-20,23,27,29H,4-8,10,12,14-15H2,1-3H3/t18-,19+,20-,23-,24-,25-,26+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7087,hydrocortisone-valerate,,CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19+,20-,23-,24-,25-,26+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7088,fluprednisolone-valerate,,CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C26H35FO6/c1-4-5-6-22(32)33-26(21(31)14-28)10-8-17-16-12-19(27)18-11-15(29)7-9-24(18,2)23(16)20(30)13-25(17,26)3/h7,9,11,16-17,19-20,23,28,30H,4-6,8,10,12-14H2,1-3H3/t16-,17+,19+,20-,23-,24-,25-,26+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7090,fluocortolone-caproate,,CCCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3/t16-,18-,19+,21+,22-,25-,26-,27-,28-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7091,,,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C,,,BBB+,"InChI=1S/C27H38O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h9-10,17,21-23H,5-8,11-16H2,1-4H3/t21-,22-,23-,25+,26+,27+/m1/s1",,R27|,training,,67,1012
+B3DB_classification_7094,prednisolone-steaglate,,CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C41H64O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(45)49-29-37(46)48-28-35(44)41(47)25-23-33-32-21-20-30-26-31(42)22-24-39(30,2)38(32)34(43)27-40(33,41)3/h22,24,26,32-34,38,43,47H,4-21,23,25,27-29H2,1-3H3/t32-,33+,34-,38-,39-,40-,41+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7102,,,CCCCOC(=O)C(=O)[C@H]1[C@H](C)C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3/t14-,16-,17+,19+,20-,21-,22-,25-,26-/m1/s1",,R27|,training,,67,1012
+B3DB_classification_7120,"(1s,2r,4r,6r,8s,9s,11s,12r,13r)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one","(1s,2r,4r,6r,8s,9s,11s,12r,13r)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one",CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,51398068.0,,BBB+,"InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17+,18-,20+,21+,22-,23-,24-,25+/m0/s1",,R27|,training,,67,1012
+B3DB_classification_7127,budesonide,,CCC[C@H]1O[C@H]2C[C@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17+,18-,20+,21+,22-,23-,24-,25-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7128,itrocinonide,,CCC[C@H]1O[C@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)O[C@H](C)OC(=O)OCC)O1,,,BBB+,"InChI=1S/C29H38F2O9/c1-6-8-23-39-22-13-17-18-12-20(30)19-11-16(32)9-10-26(19,4)28(18,31)21(33)14-27(17,5)29(22,40-23)24(34)37-15(3)38-25(35)36-7-2/h9-11,15,17-18,20-23,33H,6-8,12-14H2,1-5H3/t15-,17-,18+,20-,21+,22-,23-,26+,27+,28-,29-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7129,rofleponide,,CCC[C@H]1O[C@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C25H34F2O6/c1-4-5-21-32-20-10-14-15-9-17(26)16-8-13(29)6-7-22(16,2)24(15,27)18(30)11-23(14,3)25(20,33-21)19(31)12-28/h8,14-15,17-18,20-21,28,30H,4-7,9-12H2,1-3H3/t14-,15+,17-,18+,20-,21-,22+,23+,24-,25+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7142,prednisolamate,,CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C27H39NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h9,11,13,19-21,24,30,33H,5-8,10,12,14-16H2,1-4H3/t19-,20+,21-,24-,25-,26-,27+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7143,hydrocortamate,,CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20+,21-,24-,25-,26-,27+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7175,prednicarbate,,CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19+,20-,23-,25-,26-,27+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7176,loteprednol (loteprednol-etabonate),,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17+,18-,19-,22-,23-,24+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7182,minaxolone,,CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2[C@H](N(C)C)C[C@@]2(C)[C@@H]3CC[C@H]2C(C)=O)C[C@@H]1O,,,BBB+,"InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-17-19-11-10-18(15(2)27)25(19,4)13-20(23(17)24)26(5)6/h16-23,28H,7-14H2,1-6H3/t16-,17-,18-,19+,20+,21-,22-,23-,24-,25+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7187,tipredane,,CCS[C@]1(SC)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C22H31FO2S2/c1-5-27-21(26-4)11-9-16-17-7-6-14-12-15(24)8-10-19(14,2)22(17,23)18(25)13-20(16,21)3/h8,10,12,16-18,25H,5-7,9,11,13H2,1-4H3/t16-,17+,18+,19+,20+,21+,22-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7288,mazipredone,,CN1CCN(CC(=O)[C@@]2(O)CC[C@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@H]4[C@H](O)C[C@]32C)CC1,,,BBB+,"InChI=1S/C26H38N2O4/c1-24-8-6-18(29)14-17(24)4-5-19-20-7-9-26(32,25(20,2)15-21(30)23(19)24)22(31)16-28-12-10-27(3)11-13-28/h6,8,14,19-21,23,30,32H,4-5,7,9-13,15-16H2,1-3H3/t19-,20+,21-,23-,24-,25-,26+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7365,flumoxonide,,COC(OC)C(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]12C,,,BBB+,"InChI=1S/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3/t14-,15+,17-,18+,19-,23+,24+,25-,26-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7456,timobesone,,CSC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C22H29FO4S/c1-12-9-16-15-6-5-13-10-14(24)7-8-19(13,2)21(15,23)17(25)11-20(16,3)22(12,27)18(26)28-4/h7-8,10,12,15-17,25,27H,5-6,9,11H2,1-4H3/t12-,15-,16+,17-,19-,20-,21+,22+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7457,timobesone-acetate,,CSC(=O)[C@@]1(OC(C)=O)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,,,BBB+,"InChI=1S/C24H31FO5S/c1-13-10-18-17-7-6-15-11-16(27)8-9-21(15,3)23(17,25)19(28)12-22(18,4)24(13,20(29)31-5)30-14(2)26/h8-9,11,13,17-19,28H,6-7,10,12H2,1-5H3/t13-,17-,18+,19-,21-,22-,23+,24+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7460,triamcinolone-benetonide,,C[C@@H](CNC(=O)c1ccccc1)C(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]12C,,,BBB+,"InChI=1S/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,16-19H2,1-5H3,(H,37,41)/t20-,24+,25-,26+,28-,32+,33+,34-,35+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7471,,,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,,,BBB+,"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",,R27|,training,,67,1012
+B3DB_classification_7480,cloprednol,,C[C@]12C[C@H](O)[C@@H]3[C@@H](C=C(Cl)C4=CC(=O)C=C[C@]43C)[C@H]1CC[C@@]2(O)C(=O)CO,,,BBB+,"InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13+,16-,18-,19+,20-,21+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7481,prednisolone-hemisuccinate,,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)COC(=O)CCC(=O)O,,,BBB+,"InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17+,18-,22+,23+,24+,25+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7482,prednisone,,C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@]43C)[C@H]1CC[C@@]2(O)C(=O)CO,,,BBB+,"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",,R27|R30|,training,,67,1012
+B3DB_classification_7483,prednisolone,,C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@]43C)[C@H]1CC[C@@]2(O)C(=O)CO,,,BBB+,"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",,R27|R30|,training,,67,1012
+B3DB_classification_7484,,,C[C@@]12C=CC(=O)C=C1CC[C@@H]1[C@H]3C[C@@H](O)[C@@](O)(C(=O)CO)[C@]3(C)C[C@@H](O)[C@@]12F,,,BBB+,"InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15-,16-,18-,19-,20+,21-/m1/s1",,R27|,training,,67,1012
+B3DB_classification_7485,"(8r,9r,10s,11r,13r,14r,17s)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one","(8r,9r,10s,11r,13r,14r,17s)-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,133664827.0,,BBB+,"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-/m1/s1",,R27|,training,,67,1012
+B3DB_classification_7486,triamcinolone,,C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]3C[C@H](O)[C@@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@@]12F,,,BBB+,"InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14+,15-,16-,18+,19+,20-,21+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7487,fluocinolone,,C[C@@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@H]3C[C@H](O)[C@@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@@]12F,,,BBB+,"InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12+,14+,15+,16+,18-,19-,20+,21-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7488,chloroprednisone,,C[C@]12CC(=O)[C@@H]3[C@@H](C[C@@H](Cl)C4=CC(=O)C=C[C@]43C)[C@H]1CC[C@@]2(O)C(=O)CO,,,BBB+,"InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,23,27H,4,6,8-10H2,1-2H3/t12-,13+,15+,18-,19+,20-,21+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7489,fluprednisolone,,C[C@]12C[C@H](O)[C@@H]3[C@@H](C[C@@H](F)C4=CC(=O)C=C[C@]43C)[C@H]1CC[C@@]2(O)C(=O)CO,,,BBB+,"InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13+,15+,16-,18-,19+,20-,21+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7490,oxisopred,,C[C@@]12C=CC(=O)[C@H]1C(=O)CC[C@@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO,,,BBB+,"InChI=1S/C21H28O6/c1-19-7-6-14(24)18(19)13(23)4-3-11-12-5-8-21(27,16(26)10-22)20(12,2)9-15(25)17(11)19/h6-7,11-12,15,17-18,22,25,27H,3-5,8-10H2,1-2H3/t11-,12+,15-,17-,18+,19-,20-,21+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7491,cortexolone (cortodoxone cortifen),"(8s,9r,10s,13s,14s,17s)-17-hydroxy-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@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO,667472.0,,BBB+,"InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17-,19+,20-,21+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7492,cortisone,,C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@@]2(O)C(=O)CO,,,BBB+,"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/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15+,18-,19+,20-,21+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7493,hydrocortisone-hemisuccinate,,C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)O,,,BBB+,"InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17+,18-,22-,23+,24-,25+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7494,hydrocortisonecypionate (hydrocortisone-cipionate),,C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC1CCCC1,,,BBB+,"InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22+,23-,26-,27+,28-,29+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7495,tixocortol,,C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@@]2(O)C(=O)C[S],,,BBB+,"InChI=1S/C21H29O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3/t14-,15+,16-,18-,19+,20-,21+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7496,aldosterone,,C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]2[C@H]2C[C@]3([C@@H]1CC[C@H]3C(=O)CO)[C@@H](O)O2,,,BBB-,"InChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14+,15-,17+,18-,19-,20+,21+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7497,ent-testosterone,"(8s,9r,10s,13r,14r,17r)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@H]2O,242356.0,,BBB+,"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/t14-,15-,16-,17-,18-,19-/m1/s1",,R27|,training,,67,1012
+B3DB_classification_7498,,,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,,,BBB+,"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-/m1/s1",,R27|,training,,67,1012
+B3DB_classification_7499,dual-release hydrocortisone,"(8r,9r,10s,11r,13r,14r,17s)-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,40488894.0,,BBB+,"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",,R27|,training,,67,1012
+B3DB_classification_7500,"2-[(8r,13r,14r,17s)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile","2-[(8r,13r,14r,17s)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile",C[C@@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@]2(O)CC#N,133688102.0,,BBB+,"InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m0/s1",,R27|,training,,67,1012
+B3DB_classification_7501,,,C[C@@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@@H]3[C@H]1CC[C@@H]2O,,,BBB+,"InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19+,20-,21+,23-/m1/s1",,R27|,training,,67,1012
+B3DB_classification_7502,estradiol,"(8r,9r,13r,14r,17s)-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]1CC[C@@H]2O,7004688.0,,BBB-,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15+,16+,17-,18+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7503,dichlorisone,,C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]3CC[C@@](O)(C(=O)CO)[C@]3(C)C[C@H](Cl)[C@@]12Cl,,,BBB+,"InChI=1S/C21H26Cl2O4/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-24)19(14,2)10-16(22)21(15,18)23/h5,7,9,14-16,24,27H,3-4,6,8,10-11H2,1-2H3/t14-,15+,16+,18-,19-,20-,21+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7505,isoflupredone,,C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]3CC[C@@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@@]12F,,,BBB+,"InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15+,16+,18-,19-,20-,21+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7506,naflocort,,C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]3C[C@H]4Cc5ccccc5C[C@@]4(C(=O)CO)[C@]3(C)C[C@H](O)[C@@]12F,,,BBB+,"InChI=1S/C29H33FO4/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3/t20-,22+,23-,24+,26-,27-,28-,29+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7507,fludrocortisone,,C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]3CC[C@@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@@]12F,,,BBB+,"InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15+,16+,18-,19-,20-,21+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7529,alclometasone,,C[C@H]1C[C@H]2[C@@H]3[C@H]([C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO)[C@]1(C)C=CC(=O)C=C1C[C@H]3Cl,,,BBB+,"InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14-,15+,16+,18-,19-,20+,21+,22-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7530,,,C[C@H]1C[C@H]2[C@H]([C@H](O)C[C@]3(C)[C@@H]2CC[C@@]3(O)C(=O)CO)[C@]2(C)C=CC(=O)C=C12,,,BBB+,"InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14+,15+,17+,19+,20+,21+,22+/m0/s1",,R27|,training,,67,1012
+B3DB_classification_7531,cormetasone,,C[C@H]1C[C@H]2[C@H]3CC(F)(F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO,,,BBB+,"InChI=1S/C22H27F3O5/c1-11-6-13-14-8-20(23,24)15-7-12(27)4-5-18(15,2)21(14,25)16(28)9-19(13,3)22(11,30)17(29)10-26/h4-5,7,11,13-14,16,26,28,30H,6,8-10H2,1-3H3/t11-,13-,14+,16+,18+,19+,21-,22-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7532,beclomethasone (beclometasone),,C[C@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(Cl)[C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO,,,BBB+,"InChI=1S/C22H29ClO5/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-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7533,mometasone (mometasone-furoate),,C[C@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(Cl)[C@H](O)C[C@@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,,,BBB+,"InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19-,21+,24+,25+,26-,27-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7534,clobetasone,,C[C@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)C(=O)C[C@@]2(C)[C@@]1(O)C(=O)CCl,,,BBB+,"InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16-,19+,20+,21-,22-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7535,dimesone,,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(C)C(=O)CO,,,BBB+,"InChI=1S/C23H31FO4/c1-13-9-17-16-6-5-14-10-15(26)7-8-20(14,2)23(16,24)18(27)11-21(17,3)22(13,4)19(28)12-25/h7-8,10,13,16-18,25,27H,5-6,9,11-12H2,1-4H3/t13-,16+,17-,18+,20+,21+,22+,23-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7536,clobetasol,,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)CCl,,,BBB+,"InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16-,17+,19+,20+,21-,22-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7537,betamethasone-benzoate,,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(OC(=O)c1ccccc1)C(=O)CO,,,BBB+,"InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21+,22-,23+,26+,27+,28-,29-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7538,desoximetasone,,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@H]1C(=O)CO,,,BBB+,"InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16-,18+,19+,20+,21+,22-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7539,meprednisone,,C[C@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3C(=O)C[C@@]2(C)[C@@]1(O)C(=O)CO,,,BBB+,"InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16-,19+,20+,21+,22-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7540,medrysone,,C[C@H]1C[C@@H]2[C@@H]([C@@H](O)C[C@@]3(C)[C@@H]2CC[C@H]3C(=O)O)[C@@]2(C)CCC(=O)C=C12,,,BBB+,"InChI=1S/C21H30O4/c1-11-8-13-14-4-5-15(19(24)25)21(14,3)10-17(23)18(13)20(2)7-6-12(22)9-16(11)20/h9,11,13-15,17-18,23H,4-8,10H2,1-3H3,(H,24,25)/t11-,13-,14+,15-,17-,18-,20-,21-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7541,methylprednisolone,,C[C@H]1C[C@@H]2[C@@H]([C@@H](O)C[C@@]3(C)[C@@H]2CC[C@@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12,,,BBB+,"InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15+,17-,19-,20-,21-,22+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7542,methylprednisolone21hemisuccinate (methylprednisolone-hemisuccinate),,C[C@H]1C[C@@H]2[C@@H]([C@@H](O)C[C@@]3(C)[C@@H]2CC[C@@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12,,,BBB+,"InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17+,19-,23-,24-,25-,26+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7543,halometasone,,C[C@H]1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO,,,BBB+,"InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11-,12+,15-,17+,19+,20+,21-,22-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7544,halocortolone,,C[C@H]1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(Cl)[C@H](F)C[C@@]2(C)[C@H]1C(=O)CO,,,BBB+,"InChI=1S/C22H27ClF2O3/c1-11-6-13-14-8-16(24)15-7-12(27)4-5-21(15,3)22(14,23)18(25)9-20(13,2)19(11)17(28)10-26/h4-5,7,11,13-14,16,18-19,26H,6,8-10H2,1-3H3/t11-,13-,14+,16-,18+,19+,20+,21+,22-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7545,clocortolone,,C[C@H]1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(Cl)[C@H](O)C[C@@]2(C)[C@H]1C(=O)CO,,,BBB+,"InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13-,14+,16-,18+,19+,20+,21+,22-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7546,clocortolone-pivalate,,C[C@H]1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(Cl)[C@H](O)C[C@@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C,,,BBB+,"InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16-,17+,19-,21+,22+,25+,26+,27-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7547,ulobetasol,,C[C@H]1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CCl,,,BBB+,"InChI=1S/C22H27ClF2O4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13-,14+,16-,17+,19+,20+,21-,22-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7548,flumethasone (flumetasone and diflorasone),,C[C@H]1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO,,,BBB+,"InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14+,16-,17+,19+,20+,21-,22-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7549,flumethasone21pivalate (flumetasone-pivalate),,C[C@H]1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C,,,BBB+,"InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16-,17+,19-,20+,24+,25+,26-,27-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7550,fluticasone,,C[C@H]1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)SCF,,,BBB+,"InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13-,14+,16-,17+,19+,20+,21-,22-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7551,diflucortolone,,C[C@H]1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@H]1C(=O)CO,,,BBB+,"InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13-,14+,16-,18+,19+,20+,21+,22-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7552,diflucortolone-pivalate,,C[C@H]1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C,,,BBB+,"InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16-,17+,19-,21+,22+,25+,26+,27-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7553,paramethasone,,C[C@H]1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO,,,BBB+,"InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14-,16-,17+,19+,20+,21+,22-/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7554,fluocortolone,,C[C@H]1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@@]2(C)[C@H]1C(=O)CO,,,BBB+,"InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14-,16-,17+,19+,20+,21+,22+/m0/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7567,amcinafide,,C[C@]1(c2ccccc2)O[C@H]2C[C@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1,,,BBB+,"InChI=1S/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3/t20-,21+,22-,24+,25-,26-,27+,28+,29-/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_7568,alfadolone,,C[C@]12CC(=O)[C@@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]43C)[C@H]1CC[C@H]2C(=O)CO,,,BBB+,"InChI=1S/C21H32O4/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/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14+,15-,16+,19+,20-,21+/m1/s1",,R27|R30|,training,,67,1012
+B3DB_classification_160,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,-0.89,BBB+,"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,,68,3
+B3DB_classification_161,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,BBB+,"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,,68,3
+B3DB_classification_3704,,,Nc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)[C@H]3CCC(F)(F)C3)CC2)n1,,,BBB+,"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?/m0/s1",-1.0,R13|,training,,68,3
+B3DB_classification_162,s118,,CC1CCN(CCC2CCN2S(=O)(=O)C2=CC(O)=CCC2)CC1,,-0.89,BBB+,"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,,69,7
+B3DB_classification_427,201038-74-6,3-[(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,-0.17,BBB+,"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,,69,7
+B3DB_classification_482,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,-0.1,BBB+,"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,,69,7
+B3DB_classification_490,s118,,CC1CCN(CCC2CCN2S(=O)(=O)c2cccc(O)c2)CC1,,-0.08,BBB+,"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,,69,7
+B3DB_classification_517,sb-656104-a,,O=S(=O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2cccc(Cl)c2)CC1,,-0.04,BBB+,"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,,69,7
+B3DB_classification_975,s119,,O=[SH](O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2cccc(Cl)c2)CC1,,0.92,BBB+,"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,,69,7
+B3DB_classification_3773,,,O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@H]1CCN1CCC(Oc2cccc(Cl)c2)CC1,,,BBB+,"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/t21-/m0/s1",-1.0,R13|,training,,69,7
+B3DB_classification_164,takle-1; sb-590885,,CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC/C4=N\CO)c(-c3ccncc3)[nH]2)cc1,,-0.85,BBB+,"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,,70,1
+B3DB_classification_168,nsc169534,"7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1,1691.0,-0.83,BBB+,"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3",,R25|R27|R47|R40|R2|R2|,training,,71,80
+B3DB_classification_169,doxorubicin,"(7s,9s)-7-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,31703.0,-0.83,BBB+,"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1",,R21|R8|,training,,71,80
+B3DB_classification_547,dm5,"(7s,9s)-9-acetyl-7-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione",CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,42890.0,0.0,BBB+,"InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1",,R20|,training,,71,80
+B3DB_classification_842,antibiotic mx 2,"9-ethyl-4,6,9,10,11-pentahydroxy-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7h-tetracene-5,12-dione",CCC1(O)CC(OC2CC(N3CCOCC3)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1O)C(=O)c1cccc(O)c1C3=O,107869.0,0.56,BBB+,"InChI=1S/C30H35NO11/c1-3-30(39)12-17(42-18-11-15(24(33)13(2)41-18)31-7-9-40-10-8-31)20-23(29(30)38)28(37)21-22(27(20)36)26(35)19-14(25(21)34)5-4-6-16(19)32/h4-6,13,15,17-18,24,29,32-33,36-39H,3,7-12H2,1-2H3",,R25|,training,,71,80
+B3DB_classification_843,morpholinyl oxaunomycin,"(7s,9r,10r)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2r,4s,5s,6s)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7h-tetracene-5,12-dione",CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N3CCOCC3)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O,6917994.0,0.56,BBB+,"InChI=1S/C30H35NO11/c1-3-30(39)12-17(42-18-11-15(24(33)13(2)41-18)31-7-9-40-10-8-31)20-23(29(30)38)28(37)21-22(27(20)36)26(35)19-14(25(21)34)5-4-6-16(19)32/h4-6,13,15,17-18,24,29,32-33,36-39H,3,7-12H2,1-2H3/t13-,15-,17-,18-,24+,29+,30+/m0/s1",,R20|,training,,71,80
+B3DB_classification_1213,amrubicin,"(7s,9s)-9-acetyl-9-amino-7-[(2s,4s,5r)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-8,10-dihydro-7h-tetracene-5,12-dione",CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O,3035016.0,,BBB-,"InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1",-1.0,R1|R6|R23|R27|R30|,training,,71,80
+B3DB_classification_1214,50935-04-1,"(9s)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7h-tetracene-5,12-dione",CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O,38276.0,,BBB-,"InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9?,13?,15?,16?,21?,26-/m0/s1",-1.0,R1|R27|R30|,training,,71,80
+B3DB_classification_1407,4-demethoxyadriamycin hcl,"7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7h-tetracene-5,12-dione",CC1OC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)CC(N)C1O,68837.0,,BBB-,"InChI=1S/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3",-1.0,R1|R19|R27|R27|R30|,training,,71,80
+B3DB_classification_1653,detorubicin,"[2-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]-2-oxoethyl] 2,2-diethoxyacetate",CCOC(OCC)C(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O,114806.0,,BBB-,"InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3",-1.0,R1|R19|R27|R27|R30|,training,,71,80
+B3DB_classification_1667,aclucinomycin a,"methyl (1r,2r,4s)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate",CC[C@@]1(O)C[C@H](OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,308141.0,,BBB-,"InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18?,19?,20?,24?,27?,28-,29?,30?,31?,35-,39?,40?,42+/m0/s1",-1.0,R1|R27|R30|,training,,71,80
+B3DB_classification_1668,rodorubicin,"(7s,9r,10r)-7-[(2r,4s,5s,6s)-4-(dimethylamino)-5-[[(1r,3r,5s,8s,10s,12s,14s)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2s,4s,5s,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7h-tetracene-5,12-dione",CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@H](C)O[C@H]5O[C@@H]4[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O,57097.0,,BBB-,"InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3/t19-,20-,21-,22-,24-,25-,28-,29-,30-,31-,32-,33-,39+,44+,45+,46+,47-,48+/m0/s1",-1.0,R1|R6|R27|R30|,training,,71,80
+B3DB_classification_2073,adriamycinol-aglycone,"6,7,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3O,310899.0,,BBB-,"InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3",-1.0,R1|R27|R30|,training,,71,80
+B3DB_classification_2074,zorubicin,"n-[(e)-1-[(2s,4s)-4-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]ethylideneamino]benzamide",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,6321432.0,,BBB-,"InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/b36-16+/t15-,20-,22-,23-,28+,34-/m0/s1",-1.0,R1|R6|R27|R30|,training,,71,80
+B3DB_classification_2075,pirarubicin,"(7s,9s)-7-[(2r,4s,5s,6s)-4-amino-6-methyl-5-[(2s)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1,636397.0,,BBB-,"InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21-,22-,31+,32-/m0/s1",-1.0,R1|R6|R27|R30|,training,,71,80
+B3DB_classification_2076,leurubicin,"(2s)-2-amino-n-[(2s,3s,4s,6r)-3-hydroxy-2-methyl-6-[[(1s,3s)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]oxan-4-yl]-4-methylpentanamide",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@H](O)[C@H](C)O1,68897.0,,BBB-,"InChI=1S/C33H40N2O12/c1-13(2)8-17(34)32(43)35-18-9-22(46-14(3)27(18)38)47-20-11-33(44,21(37)12-36)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-5-7-19(45-4)23(15)30(26)41/h5-7,13-14,17-18,20,22,27,36,38,40,42,44H,8-12,34H2,1-4H3,(H,35,43)/t14-,17-,18-,20-,22-,27+,33-/m0/s1",-1.0,R1|R6|R27|R30|,training,,71,80
+B3DB_classification_2077,daunorubicin,"(7s,9s)-9-acetyl-7-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,30323.0,,BBB-,"InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1",-1.0,R1|R6|R6|R9|R23|R27|R30|,training,,71,80
+B3DB_classification_2078,4'-deoxyadriamycin,"(7r,9r)-7-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3OC1CC(N)CC(C)O1,44554.0,,BBB-,"InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11?,12?,16-,18?,27-/m1/s1",-1.0,R1|R27|R30|,training,,71,80
+B3DB_classification_2685,,,CC(=O)C1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O,,,BBB-,"InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15-,16-,17-,25?/m0/s1",-1.0,R13|,training,,71,80
+B3DB_classification_2689,,,CC(=O)C1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O,,,BBB-,"InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16+,21+,26?/m0/s1",-1.0,R13|,training,,71,80
+B3DB_classification_2690,,,CC(=O)C1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,,,BBB-,"InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17+,21+,26?/m0/s1",-1.0,R13|,training,,71,80
+B3DB_classification_2981,,,CCC1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@H](C)O[C@@H]5O[C@H]4[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@@H]1O[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O,,,BBB-,"InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3/t19-,20-,21-,22-,24-,25-,28-,29-,30-,31+,32-,33-,39+,44+,45-,46-,47+,48?/m0/s1",-1.0,R13|,training,,71,80
+B3DB_classification_2982,,,CCC1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)C(C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@@H]1C(=O)OC,,,BBB-,"InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20?,24-,27-,28-,29+,30+,31-,35+,39+,40+,42?/m0/s1",-1.0,R13|,training,,71,80
+B3DB_classification_3107,,,CCOC(OCC)C(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O,,,BBB-,"InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3/t14-,17-,19-,21+,26+,33?/m0/s1",-1.0,R13|,training,,71,80
+B3DB_classification_3465,,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(/C(C)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1,,,BBB-,"InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/b36-16+/t15-,20-,22-,23+,28+,34?/m0/s1",-1.0,R13|,training,,71,80
+B3DB_classification_3466,schembl12000782,"(7s)-6,7,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)C[C@@H]3O,68192153.0,,BBB-,"InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3/t10-,21?/m0/s1",-1.0,R13|,training,,71,80
+B3DB_classification_3467,,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1,,,BBB+,"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17+,22+,27?/m0/s1",-1.0,R13|,training,,71,80
+B3DB_classification_3468,,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1,,,BBB-,"InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21-,22+,31+,32?/m0/s1",-1.0,R13|,training,,71,80
+B3DB_classification_3469,,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@H](O)[C@H](C)O1,,,BBB-,"InChI=1S/C33H40N2O12/c1-13(2)8-17(34)32(43)35-18-9-22(46-14(3)27(18)38)47-20-11-33(44,21(37)12-36)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-5-7-19(45-4)23(15)30(26)41/h5-7,13-14,17-18,20,22,27,36,38,40,42,44H,8-12,34H2,1-4H3,(H,35,43)/t14-,17-,18-,20-,22+,27+,33?/m0/s1",-1.0,R13|,training,,71,80
+B3DB_classification_3470,,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](N)C[C@H](C)O1,,,BBB-,"InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11-,12-,16-,18-,27?/m0/s1",-1.0,R13|,training,,71,80
+B3DB_classification_3471,,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1,,,BBB-,"InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17+,22+,27?/m0/s1",-1.0,R13|,training,,71,80
+B3DB_classification_3472,,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)([C@@H](O)CO)C[C@@H]3O,,,BBB-,"InChI=1S/C21H20O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,12,22-24,26-27,29H,5-7H2,1H3/t10-,12-,21?/m0/s1",-1.0,R13|,training,,71,80
+B3DB_classification_3525,,,C[C@@H]1O[C@H](O[C@H]2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O,,,BBB-,"InChI=1S/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3/t10-,14-,15-,17+,21+,26?/m0/s1",-1.0,R13|,training,,71,80
+B3DB_classification_4131,110267-81-7,"9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)oxy-6,11-dihydroxy-8,10-dihydro-7h-tetracene-5,12-dione",CC(=O)C1(N)Cc2c(O)c3c(c(O)c2C(OC2CC(O)C(O)CO2)C1)C(=O)c1ccccc1C3=O,13502539.0,,BBB-,"InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3",-1.0,R19|R27|,training,,71,80
+B3DB_classification_4135,ncgc00160675-01,"9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7h-tetracene-5,12-dione",CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O,430461.0,,BBB-,"InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3",-1.0,R19|R27|,training,,71,80
+B3DB_classification_4136,nsc256439,"9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione",CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1ccccc1C3=O,3685.0,,BBB-,"InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3",-1.0,R19|R14|R23|R27|,training,,71,80
+B3DB_classification_4358,57576-44-0,"methyl 4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate",CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC,2008.0,,BBB-,"InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3",-1.0,R19|R27|,training,,71,80
+B3DB_classification_4359,rodorubicin,"7-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7h-tetracene-5,12-dione",CCC1(O)CC(OC2CC(N(C)C)C(OC3CC4OC5CC(=O)C(C)OC5OC4C(C)O3)C(C)O2)c2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(O)C(C)O1)C(=O)c1cccc(O)c1C3=O,438040.0,,BBB-,"InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3",-1.0,R19|R27|,training,,71,80
+B3DB_classification_4572,pirarubicin,"7-[4-amino-6-methyl-5-(oxan-2-yloxy)oxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(OC2CCCCO2)C(C)O1,4844.0,,BBB-,"InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3",-1.0,R19|R27|,training,,71,80
+B3DB_classification_4573,4'-deoxyadriamycin,"7-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)CC(C)O1,430021.0,,BBB-,"InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3",-1.0,R19|R27|,training,,71,80
+B3DB_classification_4574,leurubicin,"2-amino-n-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]oxan-4-yl]-4-methylpentanamide",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(N)CC(C)C)C(O)C(C)O1,3608363.0,,BBB-,"InChI=1S/C33H40N2O12/c1-13(2)8-17(34)32(43)35-18-9-22(46-14(3)27(18)38)47-20-11-33(44,21(37)12-36)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-5-7-19(45-4)23(15)30(26)41/h5-7,13-14,17-18,20,22,27,36,38,40,42,44H,8-12,34H2,1-4H3,(H,35,43)",-1.0,R19|R27|,training,,71,80
+B3DB_classification_4575,zorubicin,"n-[1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]ethylideneamino]benzamide",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NNC(=O)c1ccccc1)CC3OC1CC(N)C(O)C(C)O1,424364.0,,BBB-,"InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)",-1.0,R19|R27|,training,,71,80
+B3DB_classification_4576,hydrochlorothiazide,"9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1,2958.0,,BBB-,"InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3",-1.0,R19|R19|R28|R27|R36|R36|,training,,71,80
+B3DB_classification_4577,adriamycinol-aglycone,"9-(1,2-dihydroxyethyl)-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(O)CO)CC3O,178640.0,,BBB-,"InChI=1S/C21H20O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,12,22-24,26-27,29H,5-7H2,1H3",-1.0,R19|R27|,training,,71,80
+B3DB_classification_4735,idarubicin,"(7s,9s)-9-acetyl-7-[(2s,4r,5r,6r)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione",CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O,10006064.0,,BBB-,"InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16+,17-,21+,26+/m1/s1",,R6|R6|,training,,71,80
+B3DB_classification_4736,carminomycin,"(7s,9s)-9-acetyl-7-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7h-tetracene-5,12-dione",CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O,443831.0,,BBB-,"InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1",,R6|,training,,71,80
+B3DB_classification_4822,detorubicin,"[2-[(2s,4s)-4-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]-2-oxoethyl] 2,2-diethoxyacetate",CCOC(OCC)C(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O,6917660.0,,BBB-,"InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3/t14-,17-,19-,21-,26+,33-/m0/s1",,R6|,training,,71,80
+B3DB_classification_4826,aclarubicin,"methyl (1r,2r,4s)-4-[(2r,4s,5s,6s)-4-(dimethylamino)-5-[(2s,4s,5s,6s)-4-hydroxy-6-methyl-5-[(2r,6s)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate",CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,451415.0,,BBB-,"InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1",,R6|,training,,71,80
+B3DB_classification_4914,esorubicin,"(7s,9s)-7-[(2s,4r,6s)-4-amino-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)C[C@H](C)O1,152036.0,,BBB-,"InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11-,12+,16-,18-,27-/m0/s1",,R6|,training,,71,80
+B3DB_classification_4915,epirubicin,"(7s,9s)-7-[(2r,4s,5r,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1,41867.0,,BBB-,"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1",,R6|R23|,training,,71,80
+B3DB_classification_4916,adriamycinol-aglycone,"(7s,9s)-9-(1,2-dihydroxyethyl)-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(O)CO)C[C@@H]3O,10476988.0,,BBB-,"InChI=1S/C21H20O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,12,22-24,26-27,29H,5-7H2,1H3/t10-,12?,21-/m0/s1",,R6|,training,,71,80
+B3DB_classification_4942,medorubicin,"(7s,9s)-7-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7h-tetracene-5,12-dione",C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O,498156.0,,BBB-,"InChI=1S/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3/t10-,14-,15-,17-,21+,26-/m0/s1",,R6|,training,,71,80
+B3DB_classification_5693,valrubicin,"[2-oxo-2-[2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]ethyl] pentanoate",CCCCC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O,3794430.0,,BBB-,"InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)",,R23|,training,,71,80
+B3DB_classification_6065,,,CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O,,,BBB-,"InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17+,25+/m1/s1",,R24|,training,,71,80
+B3DB_classification_6066,,,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O,,,BBB-,"InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21-,26-/m0/s1",,R24|,training,,71,80
+B3DB_classification_6067,schembl16606206,"(7s,9s)-9-acetyl-7-[(2r,4s,5r,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione",CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,15573192.0,,BBB-,"InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21-,26-/m0/s1",,R24|,training,,71,80
+B3DB_classification_6274,,,CCOC(OCC)C(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O,,,BBB-,"InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3/t14-,17-,19+,21-,26-,33-/m1/s1",,R24|,training,,71,80
+B3DB_classification_6303,,,CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,,,BBB-,"InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19+,20-,24-,27-,28-,29+,30+,31+,35-,39-,40+,42+/m0/s1",,R24|,training,,71,80
+B3DB_classification_6328,,,CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@@H](O[C@H]3C[C@H]4O[C@H]5CC(=O)[C@@H](C)O[C@H]5O[C@@H]4[C@@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@H](N(C)C)[C@@H](O)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O,,,BBB-,"InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3/t19-,20+,21+,22-,24+,25+,28-,29+,30+,31-,32+,33+,39+,44+,45-,46-,47+,48+/m1/s1",,R24|,training,,71,80
+B3DB_classification_6538,,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1,,,BBB-,"InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/b36-16+/t15-,20+,22-,23+,28+,34+/m1/s1",,R24|,training,,71,80
+B3DB_classification_6539,chembl3351107,"(7s,9s)-7-[(2s,4r,5s,6r)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,15558402.0,,BBB-,"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15+,17-,22-,27+/m1/s1",,R24|,training,,71,80
+B3DB_classification_6540,"(2s)-2-amino-n-[(2s,3r,4r,6s)-3-hydroxy-2-methyl-6-[[(1s,3r)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]oxan-4-yl]-4-methylpentanamide","(2s)-2-amino-n-[(2s,3r,4r,6s)-3-hydroxy-2-methyl-6-[[(1s,3r)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]oxan-4-yl]-4-methylpentanamide",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H](C)O1,5746195.0,,BBB-,"InChI=1S/C33H40N2O12/c1-13(2)8-17(34)32(43)35-18-9-22(46-14(3)27(18)38)47-20-11-33(44,21(37)12-36)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-5-7-19(45-4)23(15)30(26)41/h5-7,13-14,17-18,20,22,27,36,38,40,42,44H,8-12,34H2,1-4H3,(H,35,43)/t14-,17-,18+,20-,22+,27-,33+/m0/s1",,R24|,training,,71,80
+B3DB_classification_6541,"(7s,9r)-7-[(2r,4r,6s)-4-amino-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione","(7s,9r)-7-[(2r,4r,6s)-4-amino-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)C[C@H](C)O1,6101842.0,,BBB-,"InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11-,12+,16-,18+,27+/m0/s1",,R24|,training,,71,80
+B3DB_classification_6542,,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O[C@@H]2CCCCO2)[C@@H](C)O1,,,BBB-,"InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17+,19+,21-,22-,31+,32-/m1/s1",,R24|,training,,71,80
+B3DB_classification_6543,,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,,,BBB-,"InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16+,17-,22-,27-/m1/s1",,R24|,training,,71,80
+B3DB_classification_6544,"(7r,9r)-9-[(1s)-1,2-dihydroxyethyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione","(7r,9r)-9-[(1s)-1,2-dihydroxyethyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@@H](O)CO)C[C@H]3O,124389688.0,,BBB-,"InChI=1S/C21H20O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,12,22-24,26-27,29H,5-7H2,1H3/t10-,12+,21-/m1/s1",,R24|,training,,71,80
+B3DB_classification_6638,,,C[C@H]1O[C@@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O,,,BBB-,"InChI=1S/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3/t10-,14-,15-,17+,21-,26+/m1/s1",,R24|,training,,71,80
+B3DB_classification_6944,"(7r,9s)-9-amino-9-acetyl-7-[(2-deoxy-beta-d-erythro-pentopyranosyl)oxy]-7,8,9,10-tetrahydro-6,11-dihydroxynaphthacene-5,12-dione","(7r,9s)-9-acetyl-9-amino-7-[(2s,4s,5r)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-8,10-dihydro-7h-tetracene-5,12-dione",CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O,100953314.0,,BBB-,"InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16+,17-,25-/m0/s1",,R27|R30|,training,,71,80
+B3DB_classification_6946,carubicin,,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O,,,BBB-,"InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13+,15+,16-,21-,26+/m1/s1",,R27|R30|,training,,71,80
+B3DB_classification_6947,zinc253636932,"(7s,9s)-9-acetyl-7-[(2s,4s,5s,6r)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione",CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O,15573189.0,,BBB-,"InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15+,16+,17-,21-,26+/m1/s1",,R27|R30|,training,,71,80
+B3DB_classification_7180,detorubicin,"[2-[(2s,4r)-4-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]-2-oxoethyl] 2,2-diethoxyacetate",CCOC(OCC)C(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O,99709769.0,,BBB-,"InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3/t14-,17-,19+,21-,26+,33-/m0/s1",,R27|R30|,training,,71,80
+B3DB_classification_7204,aclarubicin,,CC[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3C[C@H](O)[C@@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,,,BBB-,"InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24+,27-,28+,29-,30-,31-,35-,39-,40-,42+/m0/s1",,R27|R30|,training,,71,80
+B3DB_classification_7205,rodorubicin,,CC[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3C[C@H]4O[C@H]5CC(=O)[C@H](C)O[C@H]5O[C@H]4[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@@H](N(C)C)[C@H](O)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O,,,BBB-,"InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3/t19-,20-,21-,22-,24+,25+,28+,29-,30+,31-,32-,33-,39+,44-,45-,46+,47-,48+/m0/s1",,R27|R30|,training,,71,80
+B3DB_classification_7444,leurubicin,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](NC(=O)[C@H](N)CC(C)C)[C@H](O)[C@H](C)O1,,,BBB-,"InChI=1S/C33H40N2O12/c1-13(2)8-17(34)32(43)35-18-9-22(46-14(3)27(18)38)47-20-11-33(44,21(37)12-36)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-5-7-19(45-4)23(15)30(26)41/h5-7,13-14,17-18,20,22,27,36,38,40,42,44H,8-12,34H2,1-4H3,(H,35,43)/t14-,17+,18+,20+,22-,27+,33+/m0/s1",,R27|R30|,training,,71,80
+B3DB_classification_7445,esorubicin,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@H](N)C[C@H](C)O1,,,BBB-,"InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11-,12+,16+,18-,27+/m0/s1",,R27|R30|,training,,71,80
+B3DB_classification_7446,pirarubicin,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@H](N)[C@@H](O[C@H]2CCCCO2)[C@H](C)O1,,,BBB-,"InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19+,21-,22-,31-,32+/m0/s1",,R27|R30|,training,,71,80
+B3DB_classification_7447,doxorubicin (epirubicin),"(7r,9r)-7-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,15558394.0,,BBB-,"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15+,17-,22+,27+/m0/s1",,R27|R30|,training,,71,80
+B3DB_classification_7448,zorubicin,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=NNC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,,,BBB-,"InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/t15-,20-,22+,23-,28+,34+/m0/s1",,R27|R30|,training,,71,80
+B3DB_classification_7449,daunorubicin,"(7r,9r)-9-acetyl-7-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,12309101.0,,BBB-,"InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16+,17-,22+,27+/m0/s1",,R27|R30|,training,,71,80
+B3DB_classification_7450,adriamycinol-aglycone,"(7s,9r)-9-[(1r)-1,2-dihydroxyethyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@H](O)CO)C[C@@H]3O,124307326.0,,BBB-,"InChI=1S/C21H20O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,12,22-24,26-27,29H,5-7H2,1H3/t10-,12+,21+/m0/s1",,R27|R30|,training,,71,80
+B3DB_classification_7557,medorubicin,,C[C@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O,,,BBB-,"InChI=1S/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3/t10-,14+,15+,17-,21-,26+/m1/s1",,R27|R30|,training,,71,80
+B3DB_classification_170,omeprazole,"6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1h-benzimidazole",COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1,4594.0,-0.82,BBB+,"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)",,R4|R11|R21|R25|R27|R43|R46|R47|R2|R2|R8|R40|,training,,72,6
+B3DB_classification_5039,omeprazole,"6-methoxy-2-[(r)-(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1h-benzimidazole",COc1ccc2nc([S@+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1,9579578.0,,BBB-,"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m1/s1",,R9|R24|R27|,training,,72,6
+B3DB_classification_5331,lansoprazole,"2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1h-benzimidazole",Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1,3883.0,,BBB-,"InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)",,R14|R15|R23|,training,,72,6
+B3DB_classification_5824,ilaprazole,2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-6-pyrrol-1-yl-1h-benzimidazole,COc1ccnc(C[S+]([O-])c2nc3ccc(-n4cccc4)cc3[nH]2)c1C,214351.0,,BBB-,"InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)",,R23|,training,,72,6
+B3DB_classification_7592,schembl6439453,"2-[[5-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1h-benzimidazole",Cc1cnc(C[S+]([O-])c2nc3ccccc3[nH]2)cc1OCC(F)(F)F,13654780.0,,BBB+,"InChI=1S/C16H14F3N3O2S/c1-10-7-20-11(6-14(10)24-9-16(17,18)19)8-25(23)15-21-12-4-2-3-5-13(12)22-15/h2-7H,8-9H2,1H3,(H,21,22)",,R27|,training,,72,6
+B3DB_classification_7785,pantoprazole,"6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1h-benzimidazole",COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC,4679.0,,BBB-,"InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)",,R14|R15|R23|R27|,training,,72,6
+B3DB_classification_173,aciclovir,2-amino-9-(2-hydroxyethoxymethyl)-3h-purin-6-one,Nc1nc(=O)c2ncn(COCCO)c2[nH]1,135398513.0,-0.8,BBB+,"InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)",,R21|R25|R27|R43|R46|R47|R8|R2|R2|R27|R40|R50|R18|R26|R27|,training,,73,13
+B3DB_classification_1271,rociclovir,"9-[1,3-di(propan-2-yloxy)propan-2-yloxymethyl]purin-2-amine",CC(C)OCC(COC(C)C)OCn1cnc2cnc(N)nc21,65905.0,,BBB+,"InChI=1S/C15H25N5O3/c1-10(2)21-6-12(7-22-11(3)4)23-9-20-8-18-13-5-17-15(16)19-14(13)20/h5,8,10-12H,6-7,9H2,1-4H3,(H2,16,17,19)",-1.0,R1|R13|R19|R6|R27|R27|R27|R30|R30|,training,,73,13
+B3DB_classification_1275,valganciclovir,[2-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]-3-hydroxypropyl] (2s)-2-amino-3-methylbutanoate,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21,135413535.0,,BBB+,"InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1",-1.0,R1|R6|R27|R30|,training,,73,13
+B3DB_classification_2356,buciclovir,"2-amino-9-[(3r)-3,4-dihydroxybutyl]-1h-purin-6-one",Nc1nc2c(ncn2CC[C@@H](O)CO)c(=O)[nH]1,135410214.0,,BBB+,"InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)2-1-5(16)3-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)/t5-/m1/s1",-1.0,R1|R6|R24|R27|R30|,training,,73,13
+B3DB_classification_2358,desciclovir,2-[(2-aminopurin-9-yl)methoxy]ethanol,Nc1ncc2ncn(COCCO)c2n1,55256.0,,BBB+,"InChI=1S/C8H11N5O2/c9-8-10-3-6-7(12-8)13(4-11-6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,12)",-1.0,R1|R13|R19|R6|R27|R27|R27|R30|R30|,training,,73,13
+B3DB_classification_2826,"valganciclovir, (s)-",[(2s)-2-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]-3-hydroxypropyl] (2s)-2-amino-3-methylbutanoate,CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21,135564719.0,,BBB+,"InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8-,9-/m0/s1",-1.0,R13|,training,,73,13
+B3DB_classification_3712,buciclovir,"2-amino-9-[(3s)-3,4-dihydroxybutyl]-1h-purin-6-one",Nc1nc2c(ncn2CC[C@H](O)CO)c(=O)[nH]1,135415611.0,,BBB+,"InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)2-1-5(16)3-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)/t5-/m0/s1",-1.0,R13|R27|R30|,training,,73,13
+B3DB_classification_4629,buciclovir,"2-amino-9-(3,4-dihydroxybutyl)-1h-purin-6-one",Nc1nc2c(ncn2CCC(O)CO)c(=O)[nH]1,135415612.0,,BBB+,"InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)2-1-5(16)3-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)",-1.0,R19|R27|,training,,73,13
+B3DB_classification_5589,entecavir,2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1h-purin-6-one,C=C1C(CO)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21,135605572.0,,BBB-,"InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)",,R23|,training,,73,13
+B3DB_classification_6039,"[2-(acetyloxymethyl)-4-(2-amino-3,6-dihydropurin-9-yl)butyl] acetate","[2-(acetyloxymethyl)-4-(2-amino-3,6-dihydropurin-9-yl)butyl] acetate",CC(=O)OCC(CCn1cnc2c1NC(N)=NC2)COC(C)=O,4713249.0,,BBB+,"InChI=1S/C14H21N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h8,11H,3-7H2,1-2H3,(H3,15,16,18)",,R24|,training,,73,13
+B3DB_classification_6105,"9-[1,3-di(propan-2-yloxy)propan-2-yloxymethyl]-3,6-dihydropurin-2-amine","9-[1,3-di(propan-2-yloxy)propan-2-yloxymethyl]-3,6-dihydropurin-2-amine",CC(C)OCC(COC(C)C)OCn1cnc2c1NC(N)=NC2,511883.0,,BBB+,"InChI=1S/C15H27N5O3/c1-10(2)21-6-12(7-22-11(3)4)23-9-20-8-18-13-5-17-15(16)19-14(13)20/h8,10-12H,5-7,9H2,1-4H3,(H3,16,17,19)",,R24|,training,,73,13
+B3DB_classification_6108,unii-h61chr8d70,[(2r)-2-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]-3-hydroxypropyl] (2s)-2-amino-3-methylbutanoate,CC(C)[C@H](N)C(=O)OC[C@@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21,135483663.0,,BBB+,"InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8-,9+/m1/s1",,R24|R27|R30|,training,,73,13
+B3DB_classification_6699,"2-amino-9-[(2-hydroxyethoxy)methyl]-6,9-dihydro-1h-purine","2-[(2-amino-3,6-dihydropurin-9-yl)methoxy]ethanol",NC1=NCc2ncn(COCCO)c2N1,129869467.0,,BBB+,"InChI=1S/C8H13N5O2/c9-8-10-3-6-7(12-8)13(4-11-6)5-15-2-1-14/h4,14H,1-3,5H2,(H3,9,10,12)",,R24|,training,,73,13
+B3DB_classification_174,"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,-0.8,BBB+,"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,,74,1
+B3DB_classification_175,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,BBB+,"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,,75,2
+B3DB_classification_184,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,-0.79,BBB+,"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,,75,2
+B3DB_classification_176,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,-0.8,BBB+,"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,,76,4
+B3DB_classification_289,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,-0.47,BBB+,"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,,76,4
+B3DB_classification_798,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,BBB+,"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,76,4
+B3DB_classification_799,869802-58-4,"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)cnc3c12,11559235.0,0.43,BBB+,"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,,76,4
+B3DB_classification_179,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,-0.8,BBB+,"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,,77,3
+B3DB_classification_2033,colchicine,"n-[(7s)-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)cc1[C@@H](NC(C)=O)CC2,6167.0,,BBB-,"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)/t16-/m0/s1",-1.0,R1|R13|R6|R9|R15|R27|R30|R34|,training,,77,3
+B3DB_classification_6513,(r)-colchicine,"n-[(7r)-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)cc1[C@H](NC(C)=O)CC2,53278.0,,BBB-,"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)/t16-/m1/s1",,R24|R27|R30|,training,,77,3
+B3DB_classification_185,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,-0.79,BBB+,"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,,78,6
+B3DB_classification_221,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,-0.67,BBB+,"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,,78,6
+B3DB_classification_381,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,-0.24,BBB+,"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,,78,6
+B3DB_classification_594,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)CC1,44579123.0,0.08,BBB+,"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,,78,6
+B3DB_classification_755,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)CC1,44579121.0,0.37,BBB+,"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,,78,6
+B3DB_classification_898,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,25030810.0,0.7,BBB+,"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,,78,6
+B3DB_classification_187,cyclosporine a,"30-ethyl-33-[(e)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,6,9,18,24-pentakis(2-methylpropyl)-21-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",C/C=C/C(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N1C,22184393.0,-0.78,BBB+,"InChI=1S/C62H111N11O12/c1-25-27-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-49(74)68(19)44(28-34(3)4)55(78)66-50(39(13)14)62(85)69(20)45(29-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(30-36(7)8)59(82)71(22)47(31-37(9)10)60(83)72(23)48(32-38(11)12)61(84)73(51)24/h25,27,34-48,50-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+",,R40|,training,,79,8
+B3DB_classification_188,cyclosporine a,,C/C=C/[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C,,-0.78,BBB+,"InChI=1S/C62H111N11O12/c1-25-27-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-49(74)68(19)44(28-34(3)4)55(78)66-50(39(13)14)62(85)69(20)45(29-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(30-36(7)8)59(82)71(22)47(31-37(9)10)60(83)72(23)48(32-38(11)12)61(84)73(51)24/h25,27,34-48,50-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-,52-/m1/s1",,R25|,training,,79,8
+B3DB_classification_189,cyclosporin a,"(3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-30-ethyl-33-[(e,1r,2r)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,6,9,18,24-pentakis(2-methylpropyl)-21-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",C/C=C/[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C,6434601.0,-0.78,BBB+,"InChI=1S/C62H111N11O12/c1-25-27-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-49(74)68(19)44(28-34(3)4)55(78)66-50(39(13)14)62(85)69(20)45(29-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(30-36(7)8)59(82)71(22)47(31-37(9)10)60(83)72(23)48(32-38(11)12)61(84)73(51)24/h25,27,34-48,50-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,48+,50+,51+,52-/m1/s1",,R21|,training,,79,8
+B3DB_classification_190,cyclosporin a,"30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,2909.0,-0.78,BBB+,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)",,R27|,training,,79,8
+B3DB_classification_208,cyclosporin a,"30-ethyl-33-[(e)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",C/C=C/CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,5280754.0,-0.7,BBB+,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+",,R47|,training,,79,8
+B3DB_classification_830,cyclosporin a,"(3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-30-ethyl-33-[(e,1r,2r)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,5284373.0,0.52,BBB+,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1",,R20|,training,,79,8
+B3DB_classification_5979,,,C/C=C/C[C@H](C)[C@@H](O)[C@@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,,,BBB-,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41-,42+,43-,44+,45+,46+,47+,49-,50-,51+,52+/m0/s1",,R24|,training,,79,8
+B3DB_classification_6840,cyclosporina (ciclosporin),,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,,,BBB-,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42+,43-,44-,45-,46-,47-,49+,50+,51+,52-/m1/s1",,R27|R30|,training,,79,8
+B3DB_classification_195,indinavir,"1-[4-benzyl-2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1h-inden-1-yl)amino]-5-oxopentyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide",CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,3706.0,-0.74,BBB+,"InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)",,R46|R2|R2|R12|R25|R35|R41|R3|R38|R40|R27|R36|R43|R47|R4|,training,,80,4
+B3DB_classification_2776,,,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2CC1O,,,BBB+,"InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29-,31-,32?,33-/m0/s1",-1.0,R13|,training,,80,4
+B3DB_classification_6078,ks-00002ww2,"(2r)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2s)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]amino]-5-oxopentyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide",CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O,131632872.0,,BBB-,"InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31-,32+,33+/m1/s1",,R24|,training,,80,4
+B3DB_classification_6957,indinavir,,CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[C@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O,,,BBB-,"InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29-,31-,32+,33+/m1/s1",,R27|R30|,training,,80,4
+B3DB_classification_201,roscovitine,2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol,CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,5097.0,-0.72,BBB+,"InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)",,R18|R26|R27|,training,,81,1
+B3DB_classification_206,6-mercaptopurine,"3,7-dihydropurine-6-thione",S=c1nc[nH]c2nc[nH]c12,667490.0,-0.71,BBB+,"InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",,R18|R26|R27|,training,,82,2
+B3DB_classification_2354,thioguanine,"2-amino-3,7-dihydropurine-6-thione",Nc1nc(=S)c2[nH]cnc2[nH]1,2723601.0,,BBB-,"InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",-1.0,R1|R13|R14|R15|R23|R27|R30|,training,,82,2
+B3DB_classification_209,quinidine,,C=CC1C[C@@H]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,,-0.7,BBB+,"InChI=1S/C21H25NO2/c1-3-13-10-15-5-4-14(13)11-18(15)21(23)17-8-9-22-20-7-6-16(24-2)12-19(17)20/h3,6-9,12-15,18,21,23H,1,4-5,10-11H2,2H3/t13?,14-,15-,18-,21-/m0/s1",,R18|R26|R27|,training,,83,14
+B3DB_classification_399,quinidine,"(s)-[(2r,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol",C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,5953.0,-0.21,BBB+,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1",,R21|R8|,training,,83,14
+B3DB_classification_403,quinidine (quinine),(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,1065.0,-0.2,BBB+,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3",,R12|R36|R47|R27|R2|R2|R27|R40|R3|R4|,training,,83,14
+B3DB_classification_615,quinidine (quinine),(5-ethenyl-2-bicyclo[2.2.2]octanyl)-(6-methoxyquinolin-4-yl)methanol,C=CC1CC2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,5009.0,0.1,BBB+,"InChI=1S/C21H25NO2/c1-3-13-10-15-5-4-14(13)11-18(15)21(23)17-8-9-22-20-7-6-16(24-2)12-19(17)20/h3,6-9,12-15,18,21,23H,1,4-5,10-11H2,2H3",,R2|R2|R25|R27|R38|R41|R46|,training,,83,14
+B3DB_classification_1103,viqualine,4-[3-(3-ethenylpiperidin-4-yl)propyl]-6-methoxyquinoline,C=CC1CNCCC1CCCc1ccnc2ccc(OC)cc12,51669.0,,BBB+,"InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3",-1.0,R1|R19|R19|R27|R27|R30|,training,,83,14
+B3DB_classification_1128,ivoqualine,"4-[3-[(3s,4r)-3-ethenylpiperidin-4-yl]propyl]-6-methoxyquinoline",C=C[C@@H]1CNCC[C@H]1CCCc1ccnc2ccc(OC)cc12,3038482.0,,BBB+,"InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3/t15-,16-/m1/s1",-1.0,R1|R6|R24|R27|R30|,training,,83,14
+B3DB_classification_1129,quinine sulfate,"(r)-[(2s,4r,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol",C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,441073.0,,BBB-,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14+,19-,20+/m0/s1",-1.0,R1|R27|R30|,training,,83,14
+B3DB_classification_2658,quinidine,(s)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol,C=CC1CN2CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12,3036746.0,,BBB-,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19?,20-/m0/s1",-1.0,R13|,training,,83,14
+B3DB_classification_2659,quinidine,(s)-[(2s)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol,C=CC1CN2CCC1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,24096961.0,,BBB+,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19-,20-/m0/s1",-1.0,R13|,training,,83,14
+B3DB_classification_2682,"4-[3-[(3s,4s)-3-ethenylpiperidin-4-yl]propyl]-6-methoxyquinoline","4-[3-[(3s,4s)-3-ethenylpiperidin-4-yl]propyl]-6-methoxyquinoline",C=C[C@@H]1CNCC[C@@H]1CCCc1ccnc2ccc(OC)cc12,92225650.0,,BBB+,"InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3/t15-,16+/m1/s1",-1.0,R13|R27|,training,,83,14
+B3DB_classification_4693,viqualine,"4-[3-[(3r,4r)-3-ethenylpiperidin-4-yl]propyl]-6-methoxyquinoline",C=C[C@H]1CNCC[C@H]1CCCc1ccnc2ccc(OC)cc12,3050111.0,,BBB+,"InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3/t15-,16+/m0/s1",,R6|,training,,83,14
+B3DB_classification_6867,130-95-0,"(s)-[(2r,4r,5s)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol",C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,637552.0,,BBB+,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m1/s1",,R27|,training,,83,14
+B3DB_classification_6868,cinchonidine,"(s)-[(2s,4r,5s)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol",C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12,968909.0,,BBB+,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19+/m1/s1",,R27|,training,,83,14
+B3DB_classification_6870,quinidine,"(s)-[(2r,4r,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol",C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,3032576.0,,BBB+,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14+,19+,20-/m0/s1",,R27|,training,,83,14
+B3DB_classification_211,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,-0.7,BBB+,"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,,84,2
+B3DB_classification_5520,levocabastine,"(3s,4r)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid",C[C@@H]1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1,54385.0,,BBB+,"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)/t19-,23?,25?,26-/m1/s1",,R15|R50|,training,,84,2
+B3DB_classification_212,"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,-0.7,BBB+,"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,,85,2
+B3DB_classification_864,5-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)c21,135458393.0,0.6,BBB+,"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,,85,2
+B3DB_classification_214,mitratapid,"2-[(2r)-butan-2-yl]-4-[4-[4-[4-[[(2s,4r)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one",CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](CSc6nncn6C)(c6ccc(Cl)cc6)O5)cc4)CC3)cc2)c1=O,213047.0,-0.7,BBB+,"InChI=1S/C36H41ClN8O4S/c1-4-26(2)45-35(46)44(25-39-45)31-11-9-29(10-12-31)42-17-19-43(20-18-42)30-13-15-32(16-14-30)47-21-33-22-48-36(49-33,27-5-7-28(37)8-6-27)23-50-34-40-38-24-41(34)3/h5-16,24-26,33H,4,17-23H2,1-3H3/t26-,33-,36-/m1/s1",,R2|R2|R25|R46|,training,,86,18
+B3DB_classification_237,itraconazole,"2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one",CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,3793.0,-0.64,BBB+,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3",,R26|,training,,86,18
+B3DB_classification_238,itraconazole,"2-butan-2-yl-4-[4-[4-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one",CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,55283.0,-0.64,BBB+,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1",,R18|R27|,training,,86,18
+B3DB_classification_240,ketoconazole,"1-[4-[4-[[(2s)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone",CC(=O)N1CCN(c2ccc(OCC3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,16757695.0,-0.63,BBB+,"InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23?,26-/m1/s1",,R2|R2|R25|,training,,86,18
+B3DB_classification_364,ketoconazole,"1-[4-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone",CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,456201.0,-0.28,BBB+,"InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1",,R46|R20|,training,,86,18
+B3DB_classification_1261,terconazole,"1-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine",CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,441383.0,,BBB-,"InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1",-1.0,R1|R15|R27|R30|,training,,86,18
+B3DB_classification_2707,ketoconazole,"1-[4-[4-[[(4s)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone",CC(=O)N1CCN(c2ccc(OC[C@H]3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,73951506.0,,BBB-,"InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26?/m0/s1",-1.0,R13|,training,,86,18
+B3DB_classification_2814,"1-[4-[[(4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine","1-[4-[[(4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine",CC(C)N1CCN(c2ccc(OC[C@H]3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,50001.0,,BBB-,"InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26?/m0/s1",-1.0,R13|,training,,86,18
+B3DB_classification_3137,"2-[(2s)-butan-2-yl]-4-[4-[4-[4-[[(4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one","2-[(2s)-butan-2-yl]-4-[4-[4-[4-[[(4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one",CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,153052542.0,,BBB-,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31-,35?/m0/s1",-1.0,R13|,training,,86,18
+B3DB_classification_4154,cefazolin,"1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone",CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,3823.0,,BBB-,"InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3",-1.0,R19|R19|R28|R14|R23|R27|R36|R36|,training,,86,18
+B3DB_classification_4695,ketoconazole,"1-[4-[4-[[(2r)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone",CC(=O)N1CCN(c2ccc(OCC3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,5702077.0,,BBB-,"InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23?,26-/m0/s1",,R6|R6|,training,,86,18
+B3DB_classification_5021,itraconazole,"2-[(2r)-butan-2-yl]-4-[4-[4-[4-[[(2s,4r)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one",CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,9961741.0,,BBB-,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31-,35-/m1/s1",,R9|,training,,86,18
+B3DB_classification_5632,triaconazole,"1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine",CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,5404.0,,BBB-,"InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3",,R23|,training,,86,18
+B3DB_classification_5680,schembl3959596,"4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one",CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,21910730.0,,BBB-,"InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3",,R23|,training,,86,18
+B3DB_classification_6289,,,CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](CN6CN=CN6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,,,BBB-,"InChI=1S/C35H40Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22,24-25,31H,3,14-17,19-21,23H2,1-2H3,(H,38,39)/t25-,31-,35-/m1/s1",,R24|,training,,86,18
+B3DB_classification_6881,ketoconazole,"1-[4-[4-[[(2s,4r)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone",CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,47576.0,,BBB+,"InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1",,R27|,training,,86,18
+B3DB_classification_7218,chembl1835949,"2-[(2s)-butan-2-yl]-4-[4-[4-[4-[[(2s,4r)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one",CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,24867300.0,,BBB+,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31+,35+/m0/s1",,R27|,training,,86,18
+B3DB_classification_7219,itraconazole,"2-[(2s)-butan-2-yl]-4-[4-[4-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one",CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,14179013.0,,BBB-,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31-,35-/m0/s1",,R27|R30|,training,,86,18
+B3DB_classification_227,y15,"benzene-1,2,4,5-tetramine;tetrahydrochloride",Nc1cc(N)c(N)cc1N,78261.0,-0.67,BBB+,"InChI=1S/C6H10N4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H,7-10H2",,R11|,training,,87,1
+B3DB_classification_233,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,BBB+,"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,,88,1
+B3DB_classification_234,schembl5010920,"9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one",O=C1NCC(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1,10163188.0,-0.66,BBB+,"InChI=1S/C23H20F6N2O3/c24-22(25,26)16-10-15(11-17(12-16)23(27,28)29)19(32)31-8-6-21(7-9-31)18(13-30-20(33)34-21)14-4-2-1-3-5-14/h1-5,10-12,18H,6-9,13H2,(H,30,33)",,R47|,training,,89,1
+B3DB_classification_241,jnj-5207787,,CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)N3CCN(CCC4CCCC4)CC3)cc21,,-0.63,BBB+,"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,,90,1
+B3DB_classification_243,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,-0.62,BBB+,"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,,91,2
+B3DB_classification_244,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,-0.62,BBB+,"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,,91,2
+B3DB_classification_246,s-methylisothiourea,methyl carbamimidothioate,CSC(=N)N,5142.0,-0.6,BBB+,"InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)",,R3|R38|R18|R25|R26|R41|R40|R2|R2|R8|R21|R27|R27|R43|R46|R47|,training,,92,2
+B3DB_classification_5889,guanidine,guanidine,N=C(N)N,3520.0,,BBB-,"InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)",,R23|,training,,92,2
+B3DB_classification_250,s 18986,"(3as)-2,3,3a,4-tetrahydro-1h-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide",O=S1(=O)N[C@H]2CCCN2c2ccccc21,637863.0,-0.6,BBB+,"InChI=1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m1/s1",,R18|R26|R27|,training,,93,1
+B3DB_classification_252,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,BBB+,"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,,94,5
+B3DB_classification_558,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,BBB+,"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,,94,5
+B3DB_classification_582,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,BBB+,"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,,94,5
+B3DB_classification_671,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,BBB+,"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,,94,5
+B3DB_classification_869,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,BBB+,"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,,94,5
+B3DB_classification_254,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,BBB+,"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,,95,2
+B3DB_classification_412,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,-0.2,BBB+,"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,,95,2
+B3DB_classification_258,chembl195725,oxolan-3-yl n-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,2177.0,-0.56,BBB+,"InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)",,R4|R40|R43|R47|,training,,96,6
+B3DB_classification_259,ncgc00159461-02,"[(3r)-oxolan-3-yl] n-[(2s,3r)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate",CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,10885665.0,-0.56,BBB+,"InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23+,24-/m1/s1",,R2|R2|R25|R46|,training,,96,6
+B3DB_classification_260,amprenavir,"[(3s)-oxolan-3-yl] n-[(2s,3r)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate",CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,65016.0,-0.56,BBB+,"InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1",,R8|R21|,training,,96,6
+B3DB_classification_2807,,,CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,,,BBB+,"InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21?,23-,24-/m0/s1",-1.0,R13|,training,,96,6
+B3DB_classification_5122,schembl10264224,oxolan-3-yl n-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate,CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,11284707.0,,BBB-,"InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)",,R14|R23|,training,,96,6
+B3DB_classification_5629,darunavir,"2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl n-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate",CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,23545473.0,,BBB-,"InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)",,R23|,training,,96,6
+B3DB_classification_263,paclitaxel,,CC(=O)OC1C(=O)[C@@]2(C)[C@H](C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)C1(OC(C)=O)CO[C@@H]1C[C@@H]2O,,-0.55,BBB+,"InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35?,36+,37?,38-,40?,45+,46?,47+/m0/s1",,R25|,training,,97,14
+B3DB_classification_347,paclitaxel,"[4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate",CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,4666.0,-0.3,BBB+,"InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)",,R47|,training,,97,14
+B3DB_classification_657,4-fluoropaclitaxel,,CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H]([C@@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)c4ccc(F)cc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,,0.19,BBB+,"InChI=1S/C47H50FNO14/c1-24-31(61-43(57)36(53)35(27-13-9-7-10-14-27)49-41(55)28-17-19-30(48)20-18-28)22-47(58)40(62-42(56)29-15-11-8-12-16-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)51)39(54)37(60-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23H2,1-6H3,(H,49,55)/t31-,32-,33+,35+,36-,37+,38-,40+,45-,46-,47+/m0/s1",,R25|,training,,97,14
+B3DB_classification_658,4-fluoropaclitaxel,"[(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4,12-diacetyloxy-15-[(2r,3s)-3-[(4-fluorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate",CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccc(F)cc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,44297352.0,0.19,BBB+,"InChI=1S/C47H50FNO14/c1-24-31(61-43(57)36(53)35(27-13-9-7-10-14-27)49-41(55)28-17-19-30(48)20-18-28)22-47(58)40(62-42(56)29-15-11-8-12-16-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)51)39(54)37(60-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23H2,1-6H3,(H,49,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1",,R20|,training,,97,14
+B3DB_classification_1198,docetaxel,"[(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4-acetyloxy-1,9,12-trihydroxy-15-[(2r,3s)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate",CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,148124.0,,BBB-,"InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1",-1.0,R1|R27|R30|,training,,97,14
+B3DB_classification_1199,paclitaxel,"[(1s,2s,4s,7r,9s,10s,12r,15s)-4,12-diacetyloxy-15-[(2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate",CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,441276.0,,BBB-,"InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1",-1.0,R1|R6|R6|R27|R30|,training,,97,14
+B3DB_classification_2710,,,CC(=O)OC12CO[C@H]1C[C@H](O)C1(C)C(=O)[C@@H](O)C3=C(C)[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)CC(O)([C@@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C,,,BBB-,"InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28-,30-,31-,32-,33+,35-,41?,42?,43?/m0/s1",-1.0,R13|,training,,97,14
+B3DB_classification_2753,,,CC(=O)O[C@@H]1C(=O)C2(C)[C@@H](O)C[C@@H]3OCC3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)C2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,,,BBB-,"InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33-,35-,36-,37-,38+,40-,45?,46?,47?/m0/s1",-1.0,R13|,training,,97,14
+B3DB_classification_4159,docetaxel,"[4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate",CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C,3143.0,,BBB-,"InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)",-1.0,R19|R27|,training,,97,14
+B3DB_classification_4721,docetaxel,"[(1s,2s,4s,7r,9s,10s,12r,15s)-4-acetyloxy-1,9,12-trihydroxy-15-[(2r,3s)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate",CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C,9877265.0,,BBB-,"InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33?,35-,41+,42-,43+/m0/s1",,R6|R6|,training,,97,14
+B3DB_classification_6051,,,CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)[C@@H](C)[C@@H]1C2(C)C,,,BBB-,"InChI=1S/C47H53NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,25,31-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t25-,31-,32-,33-,34+,35+,36+,37-,38+,40+,45-,46-,47+/m1/s1",,R24|,training,,97,14
+B3DB_classification_6055,,,CC(=O)O[C@]12CO[C@H]1C[C@H](O)[C@]1(C)C(=O)[C@H](O)[C@H]3[C@@H](C)[C@@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,,,BBB-,"InChI=1S/C43H55NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,22,26-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t22-,26-,27-,28-,29+,30+,31+,32+,33-,35-,41-,42+,43+/m0/s1",,R24|,training,,97,14
+B3DB_classification_6922,docetaxel,,CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C,,,BBB-,"InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27+,28+,30+,31-,32-,33-,35+,41-,42+,43-/m1/s1",,R27|R30|,training,,97,14
+B3DB_classification_6925,paclitaxel,,CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,,,BBB-,"InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33-,35+,36-,37-,38+,40-,45+,46+,47+/m1/s1",,R27|R30|,training,,97,14
+B3DB_classification_265,zolpidem,,CC1=CN2C(CC(=O)N(C)C)=C(c3ccc(C)cc3)NC2C=C1,,-0.54,BBB+,"InChI=1S/C19H23N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12,17,20H,11H2,1-4H3",,R2|R2|R25|R46|,training,,98,6
+B3DB_classification_286,zolpidem,"n,n-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide",Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,5732.0,-0.48,BBB+,"InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3",,R18|R26|R27|R4|R21|R27|R43|R47|R50|R2|R2|R8|R27|R40|,training,,98,6
+B3DB_classification_1489,saripidem,"n-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-n-methylbutanamide",CCCC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12,3058746.0,,BBB+,"InChI=1S/C19H20ClN3O/c1-3-6-18(24)22(2)13-16-19(14-8-10-15(20)11-9-14)21-17-7-4-5-12-23(16)17/h4-5,7-12H,3,6,13H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,98,6
+B3DB_classification_1557,alpidem,"2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-n,n-dipropylacetamide",CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12,54897.0,,BBB+,"InChI=1S/C21H23Cl2N3O/c1-3-11-25(12-4-2)20(27)13-18-21(15-5-7-16(22)8-6-15)24-19-10-9-17(23)14-26(18)19/h5-10,14H,3-4,11-13H2,1-2H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,training,,98,6
+B3DB_classification_6165,,,CC1=CN2C(CC(=O)N(C)C)=C(c3ccc(C)cc3)N[C@@H]2C=C1,,,BBB+,"InChI=1S/C19H23N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12,17,20H,11H2,1-4H3/t17-/m0/s1",,R24|,training,,98,6
+B3DB_classification_7111,"2-(p-methylphenyl)-6-methylimidazo[1,2-a]pyridine 3-(1-(dipropylamino)acetaldehyde)","2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-n,n-dipropylacetamide",CCCN(CCC)C(=O)Cc1c(-c2ccc(C)cc2)nc2ccc(C)cn12,102204343.0,,BBB+,"InChI=1S/C23H29N3O/c1-5-13-25(14-6-2)22(27)15-20-23(19-10-7-17(3)8-11-19)24-21-12-9-18(4)16-26(20)21/h7-12,16H,5-6,13-15H2,1-4H3",,R27|,training,,98,6
+B3DB_classification_266,515134-70-0,n-cyclopropyl-3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylbenzamide,Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1,24856363.0,-0.52,BBB+,"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,,99,1
+B3DB_classification_267,acetazolamide,"n-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide",CC(=O)Nc1nnc(S(N)(=O)=O)s1,1986.0,-0.52,BBB+,"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,,100,1
+B3DB_classification_273,bis(chloroethyl)nitrosourea (carmustine) (bcnu),"1,3-bis(2-chloroethyl)-1-nitrosourea",O=NN(CCCl)C(=O)NCCCl,2578.0,-0.52,BBB+,"InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)",,R3|R11|R12|R17|R21|R25|R27|R35|R36|R38|R41|R43|R46|R47|R48|R49|R2|R2|R8|R27|R40|,training,,101,2
+B3DB_classification_2496,lomustine,1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea,O=NN(CCCl)C(=O)NC1CCCCC1,3950.0,,BBB+,"InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)",-1.0,R1|R19|R28|R9|R24|R27|R27|R30|R36|,training,,101,2
+B3DB_classification_274,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,BBB+,"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,,102,1
+B3DB_classification_275,chembl2111136,"4-butyl-5-hydroxy-1,2-diphenylpyrazol-3-one",CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O,31113.0,-0.52,BBB+,"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,,103,17
+B3DB_classification_279,phenylbutazone,"4-butyl-1,2-diphenylpyrazolidine-3,5-dione",CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,4781.0,-0.5,BBB+,"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,,103,17
+B3DB_classification_1608,ethotoin,"3-ethyl-5-phenylimidazolidine-2,4-dione",CCN1C(=O)NC(c2ccccc2)C1=O,3292.0,,BBB+,"InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|,training,,103,17
+B3DB_classification_1802,phensuximide,"1-methyl-3-phenylpyrrolidine-2,5-dione",CN1C(=O)CC(c2ccccc2)C1=O,6839.0,,BBB+,"InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|,training,,103,17
+B3DB_classification_2341,suclofenide,"3-chloro-4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)benzenesulfonamide",NS(=O)(=O)c1ccc(N2C(=O)CC(c3ccccc3)C2=O)c(Cl)c1,72094.0,,BBB+,"InChI=1S/C16H13ClN2O4S/c17-13-8-11(24(18,22)23)6-7-14(13)19-15(20)9-12(16(19)21)10-4-2-1-3-5-10/h1-8,12H,9H2,(H2,18,22,23)",-1.0,R1|R19|R6|R27|R27|R30|,training,,103,17
+B3DB_classification_3078,(s)-ethotoin,"(5s)-3-ethyl-5-phenylimidazolidine-2,4-dione",CCN1C(=O)N[C@@H](c2ccccc2)C1=O,6604216.0,,BBB+,"InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/t9-/m0/s1",-1.0,R13|R24|,training,,103,17
+B3DB_classification_3207,"2,5-pyrrolidinedione, 1-methyl-3-phenyl-, (3s)-","(3s)-1-methyl-3-phenylpyrrolidine-2,5-dione",CN1C(=O)C[C@@H](c2ccccc2)C1=O,12309608.0,,BBB+,"InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m0/s1",-1.0,R13|,training,,103,17
+B3DB_classification_3692,zinc1842729,"3-chloro-4-[(3s)-2,5-dioxo-3-phenylpyrrolidin-1-yl]benzenesulfonamide",NS(=O)(=O)c1ccc(N2C(=O)C[C@@H](c3ccccc3)C2=O)c(Cl)c1,76963783.0,,BBB+,"InChI=1S/C16H13ClN2O4S/c17-13-8-11(24(18,22)23)6-7-14(13)19-15(20)9-12(16(19)21)10-4-2-1-3-5-10/h1-8,12H,9H2,(H2,18,22,23)/t12-/m0/s1",-1.0,R13|,training,,103,17
+B3DB_classification_5192,oxyphenbutazone,"4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione",CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,4641.0,,BBB-,"InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3",,R14|,training,,103,17
+B3DB_classification_5692,phenylbutazone,"1,2-diphenyl-4-propylpyrazolidine-3,5-dione",CCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,201492.0,,BBB-,"InChI=1S/C18H18N2O2/c1-2-9-16-17(21)19(14-10-5-3-6-11-14)20(18(16)22)15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3",,R23|,training,,103,17
+B3DB_classification_6380,phensuximide,"(3r)-1-methyl-3-phenylpyrrolidine-2,5-dione",CN1C(=O)C[C@H](c2ccccc2)C1=O,6604215.0,,BBB+,"InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m1/s1",,R24|R27|R30|,training,,103,17
+B3DB_classification_6717,suclofenide,"3-chloro-4-[(3r)-2,5-dioxo-3-phenylpyrrolidin-1-yl]benzenesulfonamide",NS(=O)(=O)c1ccc(N2C(=O)C[C@H](c3ccccc3)C2=O)c(Cl)c1,76963782.0,,BBB+,"InChI=1S/C16H13ClN2O4S/c17-13-8-11(24(18,22)23)6-7-14(13)19-15(20)9-12(16(19)21)10-4-2-1-3-5-10/h1-8,12H,9H2,(H2,18,22,23)/t12-/m1/s1",,R24|R27|R30|,training,,103,17
+B3DB_classification_6970,feprazone,"4-(3-methylbut-2-enyl)-1,2-diphenylpyrazolidine-3,5-dione",CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,35455.0,,BBB+,"InChI=1S/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3",,R27|,training,,103,17
+B3DB_classification_7106,,,CCCC[C@@H]1C(=O)C(=O)N(c2ccccc2)N1c1ccccc1,,,BBB+,"InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)19(23)21(16-12-8-5-9-13-16)20(17)15-10-6-4-7-11-15/h4-13,17H,2-3,14H2,1H3/t17-/m1/s1",,R27|,training,,103,17
+B3DB_classification_7107,schembl25856,"(4r)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione",CCCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,6999979.0,,BBB+,"InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3/t17-/m1/s1",,R27|,training,,103,17
+B3DB_classification_7154,(r)-ethotoin,"(5r)-3-ethyl-5-phenylimidazolidine-2,4-dione",CCN1C(=O)N[C@H](c2ccccc2)C1=O,12309784.0,,BBB+,"InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/t9-/m1/s1",,R27|R30|,training,,103,17
+B3DB_classification_7800,sulfinpyrazone,"4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione",O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,5342.0,,BBB-,"InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2",,R14|R15|R23|R27|,training,,103,17
+B3DB_classification_280,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,-0.5,BBB+,"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,,104,3
+B3DB_classification_5806,bosutinib,"4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile",COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,5328940.0,,BBB-,"InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)",,R23|,training,,104,3
+B3DB_classification_6797,"tarceva, erlotinib","n-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine",C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,176870.0,,BBB+,"InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)",,R26|,training,,104,3
+B3DB_classification_283,isotretinoin (13-cis-retinoic acid),"(2z,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate",CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1,5282379.0,-0.49,BBB+,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-",,R40|,training,,105,13
+B3DB_classification_284,11-cis retinoic acid,"3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid",CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O,5538.0,-0.49,BBB+,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)",,R2|R2|R8|R27|R21|R25|R27|R46|R47|,training,,105,13
+B3DB_classification_285,tretinoin,"(2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,444795.0,-0.49,BBB+,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+",,R43|,training,,105,13
+B3DB_classification_5131,beta-carotene,"1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene",CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,573.0,,BBB-,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3",,R14|,training,,105,13
+B3DB_classification_5195,retinol palmitate,"[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate",CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,5058.0,,BBB-,"InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3",,R14|,training,,105,13
+B3DB_classification_5231,"9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid ethyl ester","ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate",CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C,3312.0,,BBB-,"InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3",,R14|,training,,105,13
+B3DB_classification_5303,9-cis acitretin,"9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid",COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)O)c(C)c1C,41317.0,,BBB-,"InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)",,R14|,training,,105,13
+B3DB_classification_5666,xanthophyll,"4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol",CC1=CC(O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C,5368396.0,,BBB-,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+",,R23|,training,,105,13
+B3DB_classification_5735,etretinate,"ethyl (2e,4e,6e,8e)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate",CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C,5282375.0,,BBB-,"InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+",,R23|,training,,105,13
+B3DB_classification_5801,acitretin,"(2e,4e,6e,8e)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid",COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C,5284513.0,,BBB-,"InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+",,R23|,training,,105,13
+B3DB_classification_6875,,,CC(=CC(=O)O)/C=C/C=C(C)\C=C/C1=C(C)CCCC1(C)C,,,BBB+,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11-,15-8-,16-14?",,R27|,training,,105,13
+B3DB_classification_6876,,,CC(=CCO)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C,,,BBB+,"InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13?",,R27|,training,,105,13
+B3DB_classification_7406,mls006011558,"(4e,6e,8e)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid",COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=CC(=O)O)c(C)c1C,40466945.0,,BBB+,"InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12?",,R27|,training,,105,13
+B3DB_classification_290,temozolomide,"3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide",Cn1nnc2c(C(N)=O)ncn2c1=O,5394.0,-0.47,BBB+,"InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)",,R18|R26|R27|,training,,106,1
+B3DB_classification_291,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,-0.47,BBB+,"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,,107,2
+B3DB_classification_998,compound 26,"4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile",N#Cc1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1,9908431.0,1.0,BBB+,"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,,107,2
+B3DB_classification_293,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,BBB+,"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,,108,1
+B3DB_classification_299,-,,CCCN(CCC)CCc1cc(O)c2c(c1)CC(=O)N2,,-0.43,BBB+,"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,,109,7
+B3DB_classification_300,skf 89124,"4-[2-(dipropylamino)ethyl]-7-hydroxy-1,3-dihydroindol-2-one",CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2,133741.0,-0.43,BBB+,"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,,109,7
+B3DB_classification_660,ropinirole (skf101468),"4-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one",CCCN(CCC)CCc1cccc2c1CC(=O)N2,5095.0,0.2,BBB+,"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,,109,7
+B3DB_classification_692,chembl368590,"5-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one",CCCN(CCC)CCc1ccc2c(c1)CC(=O)N2,44383796.0,0.25,BBB+,"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,,109,7
+B3DB_classification_1095,1948-01-01 00:00:00,,C=C1Cc2c(CCN(CCC)CCC)ccc(O)c2N1,,,BBB+,"InChI=1S/C17H26N2O/c1-4-9-19(10-5-2)11-8-14-6-7-16(20)17-15(14)12-13(3)18-17/h6-7,18,20H,3-5,8-12H2,1-2H3",-1.0,R1|R19|R28|R9|R24|R27|R27|R30|R36|,training,,109,7
+B3DB_classification_3033,,,CCCN(CCC)CCc1ccc(O)c2c1CC(C)=N2,,,BBB+,"InChI=1S/C17H26N2O/c1-4-9-19(10-5-2)11-8-14-6-7-16(20)17-15(14)12-13(3)18-17/h6-7,20H,4-5,8-12H2,1-3H3",-1.0,R13|,training,,109,7
+B3DB_classification_7114,schembl2942739,"4-[2,2-bis(propylamino)ethyl]-1,3-dihydroindol-2-one",CCCNC(Cc1cccc2c1CC(=O)N2)NCCC,87457930.0,,BBB+,"InChI=1S/C16H25N3O/c1-3-8-17-15(18-9-4-2)10-12-6-5-7-14-13(12)11-16(20)19-14/h5-7,15,17-18H,3-4,8-11H2,1-2H3,(H,19,20)",,R27|,training,,109,7
+B3DB_classification_303,cycloleucine,1-aminocyclopentane-1-carboxylic acid,NC1(C(=O)O)CCCC1,2901.0,-0.43,BBB+,"InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)",,R2|R2|R20|R25|R27|R46|,training,,110,1
+B3DB_classification_305,topotecan,"(19s)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione",CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,60700.0,-0.42,BBB+,"InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1",,R2|R2|R20|R25|R27|R46|,training,,111,6
+B3DB_classification_306,topotecan,,CC[S@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(CN(C)C)c(O)cc3nc2-1,,-0.42,BBB+,"InChI=1S/C22H23N3O5S/c1-4-31(29)19-8-17-20-14(10-25(17)21(27)15(19)11-30-22(31)28)6-12-5-13(9-24(2)3)18(26)7-16(12)23-20/h5-8,26,29H,4,9-11H2,1-3H3",,R18|R26|R27|,training,,111,6
+B3DB_classification_360,camptothecin,"(19s)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione",CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,24360.0,-0.29,BBB+,"InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1",,R2|R2|R20|R25|R27|R46|,training,,111,6
+B3DB_classification_361,camptothecin,,CC[S@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,,-0.29,BBB+,"InChI=1S/C19H16N2O4S/c1-2-26(24)16-8-15-17-12(7-11-5-3-4-6-14(11)20-17)9-21(15)18(22)13(16)10-25-19(26)23/h3-8,24H,2,9-10H2,1H3",,R18|R26|R27|,training,,111,6
+B3DB_classification_5179,candesartan,"19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione",CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,2538.0,,BBB-,"InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3",,R14|,training,,111,6
+B3DB_classification_5495,irinotecan,"[(19s)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate",CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,60838.0,,BBB-,"InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1",,R15|,training,,111,6
+B3DB_classification_308,mgs0028,"(1r,2s,5s,6s)-2-amino-6-fluoro-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid",N[C@@]1(C(=O)O)CC(=O)[C@@H]2[C@H]1[C@@]2(F)C(=O)O,9837317.0,-0.41,BBB+,"InChI=1S/C8H8FNO5/c9-8(6(14)15)3-2(11)1-7(10,4(3)8)5(12)13/h3-4H,1,10H2,(H,12,13)(H,14,15)/t3-,4-,7+,8-/m1/s1",,R2|R2|R20|R25|R27|R46|,training,,112,1
+B3DB_classification_311,acrylonitrile,prop-2-enenitrile,C=CC#N,7855.0,-0.4,BBB+,"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2",,R2|R2|R8|R27|R40|R3|R21|R25|R27|R38|R41|R43|R46|R47|,training,,113,1
+B3DB_classification_312,pf-4447943,"6-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(oxan-4-yl)-5h-pyrazolo[3,4-d]pyrimidin-4-one",CC1CN(Cc2ncccn2)CC1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,137068312.0,-0.4,BBB+,"InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)",,R47|,training,,114,1
+B3DB_classification_316,"tramiprosate, alzhemed",3-aminopropane-1-sulfonic acid,NCCCS(=O)(=O)O,1646.0,-0.4,BBB+,"InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)",,R18|R26|R27|,training,,115,1
+B3DB_classification_318,compound 6h,"5-cyclopropyl-2-(3,5-dimethoxyanilino)-7-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide",COc1cc(Nc2nn3c(NC(CO)C(C)C)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1,75029315.0,-0.39,BBB+,"InChI=1S/C23H30N6O4/c1-12(2)18(11-30)26-19-10-17(13-5-6-13)27-23-20(21(24)31)22(28-29(19)23)25-14-7-15(32-3)9-16(8-14)33-4/h7-10,12-13,18,26,30H,5-6,11H2,1-4H3,(H2,24,31)(H,25,28)",,R18|R26|R27|,training,,116,1
+B3DB_classification_319,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,-0.39,BBB+,"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,,117,2
+B3DB_classification_626,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)cccc2n1,10114480.0,0.11,BBB+,"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,,117,2
+B3DB_classification_320,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,BBB+,"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,,118,6
+B3DB_classification_321,"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,-0.38,BBB+,"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,,118,6
+B3DB_classification_542,phenyl-n-tert-butylnitrone,n-tert-butyl-1-phenylmethanimine oxide,CC(C)(C)/[N+]([O-])=C/c1ccccc1,638877.0,0.0,BBB+,"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,,118,6
+B3DB_classification_583,phenyl-n-tert-butylnitrone (cid 10313352),n-tert-butyl-1-phenylmethanimine oxide,CC(C)(C)/[N+]([O-])=C\c1ccccc1,10313352.0,0.05,BBB+,"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,,118,6
+B3DB_classification_584,phenyl-n-tert-butylnitrone,n-tert-butyl-1-phenylmethanimine oxide,CC(C)(C)[N+]([O-])=Cc1ccccc1,4390.0,0.05,BBB+,"InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3",,R27|R3|,training,,118,6
+B3DB_classification_2788,zinc5354935,tert-butyl-hydroxy-[(1-oxidopyridin-1-ium-4-yl)methylidene]azanium,CC(C)(C)[N+](O)=Cc1cc[n+]([O-])cc1,136847402.0,,BBB+,"InChI=1S/C10H15N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8,14H,1-3H3/q+1",-1.0,R13|,training,,118,6
+B3DB_classification_322,alpha-(4-pyridyl-1-oxide)-n-tert-butylnitrone,tert-butyl-[(1-oxidopyridin-4-ylidene)methyl]-oxoazanium,CC(C)(C)[N+](=O)C=C1C=CN([O-])C=C1,92375.0,-0.38,BBB+,"InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3",,R8|R21|R27|R3|,training,,119,1
+B3DB_classification_323,nolpitantium,"1-[(3s)-3-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone;chloride",CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1,108167.0,-0.37,BBB+,"InChI=1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36?,37-,41?/m1/s1",,R18|R27|R26|,training,,120,1
+B3DB_classification_327,liv-20a,benzyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate,O=C(OCc1ccccc1)N1CCC(CNc2ncccn2)CC1,9923385.0,-0.37,BBB+,"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,,121,4
+B3DB_classification_413,liv-21,benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate,O=C(OCc1ccccc1)N1CCC(CNc2ccncn2)CC1,10268255.0,-0.2,BBB+,"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,,121,4
+B3DB_classification_529,chembl218017,benzyl 4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate,O=C(OCc1ccccc1)N1CCC(CNc2ccccn2)CC1,10268204.0,-0.02,BBB+,"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,,121,4
+B3DB_classification_637,chembl219060,benzyl 4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate,O=C(OCc1ccccc1)N1CCC(CNc2ccncc2)CC1,9797385.0,0.13,BBB+,"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,,121,4
+B3DB_classification_334,cotinine,(5s)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one,CN1C(=O)CC[C@H]1c1cccnc1,854019.0,-0.32,BBB+,"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,,122,14
+B3DB_classification_688,nicotine,3-(1-methylpyrrolidin-2-yl)pyridine,CN1CCCC1c1cccnc1,942.0,0.24,BBB+,"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,,122,14
+B3DB_classification_733,494-97-3,3-pyrrolidin-2-ylpyridine,c1cncc(C2CCCN2)c1,412.0,0.32,BBB+,"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,,122,14
+B3DB_classification_738,494-97-3,3-[(2s)-pyrrolidin-2-yl]pyridine,c1cncc([C@@H]2CCCN2)c1,91462.0,0.32,BBB+,"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,,122,14
+B3DB_classification_786,nicotine,3-[(2s)-1-methylpyrrolidin-2-yl]pyridine,CN1CCC[C@H]1c1cccnc1,89594.0,0.4,BBB+,"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,,122,14
+B3DB_classification_1804,cotinine,1-methyl-5-pyridin-3-ylpyrrolidin-2-one,CN1C(=O)CCC1c1cccnc1,408.0,,BBB+,"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",-1.0,R1|R19|R27|R27|R30|,training,,122,14
+B3DB_classification_3831,methyclothiazide,n-[(2s)-1-oxo-3-phenyl-1-[(2s)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC[C@H]2c2cccnc2)CC1,100004121.0,,BBB-,"InChI=1S/C29H39N3O2/c1-21(2)23-13-15-24(16-14-23)28(33)31-26(19-22-9-4-3-5-10-22)29(34)32-18-7-6-12-27(32)25-11-8-17-30-20-25/h3-5,8-11,17,20-21,23-24,26-27H,6-7,12-16,18-19H2,1-2H3,(H,31,33)/t23?,24?,26-,27-/m0/s1",-1.0,R16|R10|R10|,training,,122,14
+B3DB_classification_3959,gabapentin,(4r)-1-(4-methoxyphenyl)-4-[(2s)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one,COc1ccc(N2C[C@H](C(=O)N3CCCC[C@H]3c3cccnc3)CC2=O)cc1,100003446.0,,BBB+,"InChI=1S/C22H25N3O3/c1-28-19-9-7-18(8-10-19)25-15-17(13-21(25)26)22(27)24-12-3-2-6-20(24)16-5-4-11-23-14-16/h4-5,7-11,14,17,20H,2-3,6,12-13,15H2,1H3/t17-,20+/m1/s1",-1.0,R16|R10|,training,,122,14
+B3DB_classification_4067,metoprolol,(1-methylindol-2-yl)-[(2s)-2-pyridin-3-ylpiperidin-1-yl]methanone,Cn1c(C(=O)N2CCCC[C@H]2c2cccnc2)cc2ccccc21,100004171.0,,BBB+,"InChI=1S/C20H21N3O/c1-22-17-9-3-2-7-15(17)13-19(22)20(24)23-12-5-4-10-18(23)16-8-6-11-21-14-16/h2-3,6-9,11,13-14,18H,4-5,10,12H2,1H3/t18-/m0/s1",-1.0,R16|R10|,training,,122,14
+B3DB_classification_4085,moclobemide,"1-[(2s)-2-pyridin-3-ylpiperidin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone",O=C(Cc1csc(-n2cccc2)n1)N1CCCC[C@H]1c1cccnc1,100004235.0,,BBB+,"InChI=1S/C19H20N4OS/c24-18(12-16-14-25-19(21-16)22-9-3-4-10-22)23-11-2-1-7-17(23)15-6-5-8-20-13-15/h3-6,8-10,13-14,17H,1-2,7,11-12H2/t17-/m0/s1",-1.0,R16|R10|,training,,122,14
+B3DB_classification_4100,digoxin,"1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl-[(2s)-2-pyridin-3-ylpiperidin-1-yl]methanone",O=C(c1n[nH]c2c1CCCCC2)N1CCCC[C@H]1c1cccnc1,100003062.0,,BBB-,"InChI=1S/C19H24N4O/c24-19(18-15-8-2-1-3-9-16(15)21-22-18)23-12-5-4-10-17(23)14-7-6-11-20-13-14/h6-7,11,13,17H,1-5,8-10,12H2,(H,21,22)/t17-/m0/s1",-1.0,R16|R10|R10|,training,,122,14
+B3DB_classification_5119,2-{[4-(methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid,3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid,CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1,4443.0,,BBB-,"InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)",,R14|,training,,122,14
+B3DB_classification_6378,r-(+)-cotinine,(5r)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one,CN1C(=O)CC[C@@H]1c1cccnc1,21907.0,,BBB+,"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-/m1/s1",,R24|R27|,training,,122,14
+B3DB_classification_7287,(+)-nicotine,3-[(2r)-1-methylpyrrolidin-2-yl]pyridine,CN1CCC[C@@H]1c1cccnc1,157672.0,,BBB+,"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-/m1/s1",,R27|,training,,122,14
+B3DB_classification_349,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,,-0.3,BBB+,"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,,123,2
+B3DB_classification_350,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,-0.3,BBB+,"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,,123,2
+B3DB_classification_351,theobromine,"1,5-dimethyl-5h-pyrrolo[2,3-d]pyrimidine-2,4-dione",CC1C=Nc2c1c(=O)[nH]c(=O)n2C,89332960.0,-0.3,BBB+,"InChI=1S/C8H9N3O2/c1-4-3-9-6-5(4)7(12)10-8(13)11(6)2/h3-4H,1-2H3,(H,10,12,13)",,R18|R26|R27|,training,,124,1
+B3DB_classification_356,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,BBB+,"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,,125,3
+B3DB_classification_451,,,N#Cc1ccsc1C1=Nc2ccc(Cl)cc2NC(=O)C1,,-0.14,BBB+,"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,,125,3
+B3DB_classification_725,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,BBB+,"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,,125,3
+B3DB_classification_357,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,-0.3,BBB+,"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,,126,1
+B3DB_classification_358,7439-93-2,lithium,[Li+],3028194.0,-0.3,BBB+,InChI=1S/Li,,R18|R26|R27|,training,,127,1
+B3DB_classification_362,theophylline,"1,3-dimethyl-5h-purine-2,6-dione",CN1C(=O)C2N=CN=C2N(C)C1=O,73684867.0,-0.29,BBB+,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3-4H,1-2H3",,R36|,training,,128,1
+B3DB_classification_363,"1,3-dimethyl-5,7-dihydro-4h-purine-2,6-dione","1,3-dimethyl-5,7-dihydro-4h-purine-2,6-dione",CN1C(=O)C2NC=NC2N(C)C1=O,3052767.0,-0.29,BBB+,"InChI=1S/C7H10N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3-5H,1-2H3,(H,8,9)",,R35|,training,,129,3
+B3DB_classification_503,"1,3,7-trimethylxanthine, tms","1,3,7-trimethyl-4,5-dihydropurine-2,6-dione",CN1C(=O)C2C(N=CN2C)N(C)C1=O,427849.0,-0.06,BBB+,"InChI=1S/C8H12N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-6H,1-3H3",,R35|,training,,129,3
+B3DB_classification_589,paraxanthine,"1,7-dimethyl-4,5-dihydro-3h-purine-2,6-dione",CN1C(=O)NC2N=CN(C)C2C1=O,23558447.0,0.06,BBB+,"InChI=1S/C7H10N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3-5H,1-2H3,(H,9,13)",,R18|R26|R27|,training,,129,3
+B3DB_classification_366,"1,1-dichloroethane (ethylidene chloride)","1,1-dichloroethane",CC(Cl)Cl,6365.0,-0.28,BBB+,"InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3",,R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,training,,130,2
+B3DB_classification_711,trichloromethane (chloroform),chloroform,ClC(Cl)Cl,6212.0,0.3,BBB+,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,,130,2
+B3DB_classification_371,unii-13w6wjx09r,2-fluoroethyl carbamimidothioate,N=C(N)SCCF,10011896.0,-0.27,BBB+,"InChI=1S/C3H7FN2S/c4-1-2-7-3(5)6/h1-2H2,(H3,5,6)",,R46|R2|R2|R27|R25|R41|R3|R38|R40|R8|R21|R27|R43|R47|,training,,131,1
+B3DB_classification_375,107447-22-3,"8-methyl-6,9-diazaspiro[4.5]decane-7,10-dione",CC1NC(=O)C2(CCCC2)NC1=O,541931.0,-0.26,BBB+,"InChI=1S/C9H14N2O2/c1-6-7(12)11-9(8(13)10-6)4-2-3-5-9/h6H,2-5H2,1H3,(H,10,13)(H,11,12)",,R18|R26|R27|R3|R27|R43|R47|R2|R2|R27|,training,,132,2
+B3DB_classification_376,alaptide,"(8s)-8-methyl-6,9-diazaspiro[4.5]decane-7,10-dione",C[C@@H]1NC(=O)C2(CCCC2)NC1=O,119329.0,-0.26,BBB+,"InChI=1S/C9H14N2O2/c1-6-7(12)11-9(8(13)10-6)4-2-3-5-9/h6H,2-5H2,1H3,(H,10,13)(H,11,12)/t6-/m0/s1",,R21|R8|,training,,132,2
+B3DB_classification_385,propargyl alcohol,prop-2-yn-1-ol,C#CCO,7859.0,-0.23,BBB+,"InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2",,R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,training,,133,1
+B3DB_classification_389,schembl5488979,"n-(cyclopropylmethyl)-7-(2,4-dichlorophenyl)-2-methyl-n-propyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine",CCCN(CC1CC1)c1nc(C)nc2c1CCN2c1ccc(Cl)cc1Cl,69460881.0,-0.22,BBB+,"InChI=1S/C20H24Cl2N4/c1-3-9-25(12-14-4-5-14)19-16-8-10-26(20(16)24-13(2)23-19)18-7-6-15(21)11-17(18)22/h6-7,11,14H,3-5,8-10,12H2,1-2H3",,R18|R26|R27|,training,,134,2
+B3DB_classification_753,compound-4fi,"7-(2,4-dichlorophenyl)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine",Cc1nc2c(c(-n3ccc(C(F)(F)F)n3)n1)CCN2c1ccc(Cl)cc1Cl,16721039.0,0.36,BBB+,"InChI=1S/C17H12Cl2F3N5/c1-9-23-15-11(4-6-26(15)13-3-2-10(18)8-12(13)19)16(24-9)27-7-5-14(25-27)17(20,21)22/h2-3,5,7-8H,4,6H2,1H3",,R18|R26|R27|,training,,134,2
+B3DB_classification_395,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,-0.22,BBB+,"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,,135,1
+B3DB_classification_396,abacavir,"[(1s,4r)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol",Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,441300.0,-0.22,BBB+,"InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1",,R20|,training,,136,3
+B3DB_classification_397,abacavir,"[(1r,4r)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol",Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@H](CO)C3)c2n1,10660866.0,-0.22,BBB+,"InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10-/m0/s1",,R2|R2|R25|R27|R46|,training,,136,3
+B3DB_classification_3710,ncgc00164560-01,"[(1s,4s)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol",Nc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@@H](CO)C3)c2n1,5742631.0,,BBB+,"InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10-/m1/s1",-1.0,R13|,training,,136,3
+B3DB_classification_398,fluconazole,"2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol",OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,3365.0,-0.22,BBB+,"InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2",,R2|R2|R25|R27|R46|,training,,137,5
+B3DB_classification_5147,voriconazole,"2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol",CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F,5231054.0,,BBB-,"InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3",,R14|,training,,137,5
+B3DB_classification_5519,voriconazole,"(2r,3s)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol",C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,71616.0,,BBB-,"InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1",,R15|,training,,137,5
+B3DB_classification_6765,"2-(2,4-difluorophenyl)-1,3-bis(1,3-dihydro-1,2,4-triazol-2-yl)propan-2-ol","2-(2,4-difluorophenyl)-1,3-bis(1,3-dihydro-1,2,4-triazol-2-yl)propan-2-ol",OC(CN1CN=CN1)(CN1CN=CN1)c1ccc(F)cc1F,140373718.0,,BBB+,"InChI=1S/C13H16F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-7,22H,4-5,8-9H2,(H,16,18)(H,17,19)",,R24|,training,,137,5
+B3DB_classification_7470,"(2r,3s)-1-(1h-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-(methylsulfonyl)-2-butanol","(2r,3s)-2-(2,4-difluorophenyl)-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol",C[C@@H]([C@](O)(Cn1cncn1)c1ccc(F)cc1F)S(C)(=O)=O,10520503.0,,BBB+,"InChI=1S/C13H15F2N3O3S/c1-9(22(2,20)21)13(19,6-18-8-16-7-17-18)11-4-3-10(14)5-12(11)15/h3-5,7-9,19H,6H2,1-2H3/t9-,13+/m0/s1",,R27|,training,,137,5
+B3DB_classification_405,l-838417,"7-tert-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine",Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C,9908880.0,-0.2,BBB+,"InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3",,R18|R26|R27|R20|,training,,138,1
+B3DB_classification_409,tz-3,"1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole",Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,5482.0,-0.2,BBB+,"InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2",,R47|,training,,139,13
+B3DB_classification_2238,econazole,"1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole",Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,3198.0,,BBB-,"InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2",-1.0,R1|R15|R23|R27|R30|,training,,139,13
+B3DB_classification_2518,denzimol,2-imidazol-1-yl-1-[4-(2-phenylethyl)phenyl]ethanol,OC(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1,53626.0,,BBB+,"InChI=1S/C19H20N2O/c22-19(14-21-13-12-20-15-21)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-13,15,19,22H,6-7,14H2",-1.0,R1|R19|R6|R27|R27|R30|,training,,139,13
+B3DB_classification_3640,(s)-miconazole,"1-[(2s)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole",Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,969503.0,,BBB+,"InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m1/s1",-1.0,R13|R27|,training,,139,13
+B3DB_classification_3641,(s)-econazole,"1-[(2s)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole",Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,12773795.0,,BBB-,"InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1",-1.0,R13|,training,,139,13
+B3DB_classification_3806,unii-afh280ecx3,(1s)-2-imidazol-1-yl-1-[4-(2-phenylethyl)phenyl]ethanol,O[C@H](Cn1ccnc1)c1ccc(CCc2ccccc2)cc1,76965185.0,,BBB+,"InChI=1S/C19H20N2O/c22-19(14-21-13-12-20-15-21)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-13,15,19,22H,6-7,14H2/t19-/m1/s1",-1.0,R13|,training,,139,13
+B3DB_classification_5540,oxiconazole,"(z)-1-(2,4-dichlorophenyl)-n-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-ylethanimine",Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,5361463.0,,BBB-,"InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+",,R15|R23|,training,,139,13
+B3DB_classification_5873,fenticonazole,"1-[2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole",Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1,51755.0,,BBB-,"InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2",,R23|,training,,139,13
+B3DB_classification_5874,sertaconazole,"1-[2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole",Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1,65863.0,,BBB-,"InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2",,R23|,training,,139,13
+B3DB_classification_5875,butoconazole,"1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole",Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,47472.0,,BBB-,"InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2",,R23|,training,,139,13
+B3DB_classification_5876,sulconazole,"1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole",Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,5318.0,,BBB-,"InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2",,R23|,training,,139,13
+B3DB_classification_6679,miconazole,"1-[(2r)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole",Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,1150344.0,,BBB+,"InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m0/s1",,R24|R27|R30|,training,,139,13
+B3DB_classification_6776,denzimol,(1r)-2-imidazol-1-yl-1-[4-(2-phenylethyl)phenyl]ethanol,O[C@@H](Cn1ccnc1)c1ccc(CCc2ccccc2)cc1,76965184.0,,BBB+,"InChI=1S/C19H20N2O/c22-19(14-21-13-12-20-15-21)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-13,15,19,22H,6-7,14H2/t19-/m0/s1",,R24|R27|R30|,training,,139,13
+B3DB_classification_410,tz-3,"n-(2,6-difluorophenyl)-4,5-dihydro-1h-imidazol-2-amine",Fc1cccc(F)c1N=C1NCCN1,12296941.0,-0.2,BBB+,"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,,140,1
+B3DB_classification_414,thioperamide,n-cyclohexyl-4-(1h-imidazol-5-yl)piperidine-1-carbothioamide,S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1,3035905.0,-0.2,BBB+,"InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)",,R5|R8|R21|R27|R2|R2|R27|R35|R36|R39|R49|R3|R11|R12|R18|R20|R25|R26|R27|R38|R40|R41|R43|R46|R47|R48|,training,,141,1
+B3DB_classification_415,gabapentin,2-[1-(aminomethyl)cyclohexyl]acetic acid,NCC1(CC(=O)O)CCCCC1,3446.0,-0.19,BBB+,"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)",,R20|R2|R2|R25|R27|R46|,training,,142,1
+B3DB_classification_419,y19,"n-[(5s)-2,4-dioxo-6-[(2s,3s,4r)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide",CCC(=O)N[C@@H]1C(=O)NC(=O)NC1=NC[C@H](O)[C@H](O)[C@H](O)CO,135566348.0,-0.18,BBB+,"InChI=1S/C12H20N4O7/c1-2-7(20)14-8-10(15-12(23)16-11(8)22)13-3-5(18)9(21)6(19)4-17/h5-6,8-9,17-19,21H,2-4H2,1H3,(H,14,20)(H2,13,15,16,22,23)/t5-,6+,8-,9-/m0/s1",,R11|,training,,143,1
+B3DB_classification_423,"1,3-butadiene (divinyl)","buta-1,3-diene",C=CC=C,7845.0,-0.17,BBB+,"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2",,R2|R2|R8|R21|R27|R27|R43|R46|R47|R40|R3|R38|R25|R41|,training,,144,1
+B3DB_classification_430,pralidoxime,(ne)-n-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine,C[n+]1ccccc1/C=N/O,135398747.0,-0.17,BBB+,"InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1",,R20|R2|R2|R25|R27|R46|,training,,145,1
+B3DB_classification_434,vorozole,"6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole",Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21,60796.0,-0.16,BBB+,"InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3",,R2|R2|R25|R27|R46|,training,,146,3
+B3DB_classification_435,vorozole,"6-[(s)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole",Cn1nnc2ccc([C@H](c3ccc(Cl)cc3)n3cncn3)cc21,6918191.0,-0.16,BBB+,"InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3/t16-/m0/s1",,R47|,training,,146,3
+B3DB_classification_7796,letrozole,"4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile",N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,3902.0,,BBB-,"InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H",,R14|R15|R23|R27|,training,,146,3
+B3DB_classification_436,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,-0.16,BBB+,"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,,147,10
+B3DB_classification_822,mirtazapine,"5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene",CN1CCN2c3ncccc3Cc3ccccc3C2C1,4205.0,0.5,BBB+,"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,,147,10
+B3DB_classification_988,24219-97-4,"5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene",CN1CCN2c3ccccc3Cc3ccccc3C2C1,4184.0,0.99,BBB+,"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,,147,10
+B3DB_classification_1865,aptazapine maleate,"(z)-but-2-enedioic acid;17-methyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene",CN1CCN2c3ccccc3Cn3cccc3C2C1,51355.0,,BBB+,"InChI=1S/C16H19N3/c1-17-9-10-19-14-6-3-2-5-13(14)11-18-8-4-7-15(18)16(19)12-17/h2-8,16H,9-12H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,147,10
+B3DB_classification_3238,(s)-mianserin,"(7s)-5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene",CN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1,154315.0,,BBB+,"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/t18-/m1/s1",-1.0,R13|R24|R27|R27|R30|,training,,147,10
+B3DB_classification_3239,(s)-aptazapine,"(1s)-17-methyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene",CN1CCN2c3ccccc3Cn3cccc3[C@@H]2C1,76957708.0,,BBB+,"InChI=1S/C16H19N3/c1-17-9-10-19-14-6-3-2-5-13(14)11-18-8-4-7-15(18)16(19)12-17/h2-8,16H,9-12H2,1H3/t16-/m0/s1",-1.0,R13|,training,,147,10
+B3DB_classification_3240,esmirtazapine,"(7s)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene",CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1,3085218.0,,BBB+,"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/t16-/m1/s1",-1.0,R13|R27|R30|,training,,147,10
+B3DB_classification_5031,mianserin,"(7r)-5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene",CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1,154412.0,,BBB+,"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/t18-/m0/s1",,R9|R27|,training,,147,10
+B3DB_classification_5032,mirtazapine,"(7r)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene",CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1,3085219.0,,BBB+,"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/t16-/m0/s1",,R9|R24|R27|,training,,147,10
+B3DB_classification_6393,(r)-aptazapine,"(1r)-17-methyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene",CN1CCN2c3ccccc3Cn3cccc3[C@H]2C1,76957707.0,,BBB+,"InChI=1S/C16H19N3/c1-17-9-10-19-14-6-3-2-5-13(14)11-18-8-4-7-15(18)16(19)12-17/h2-8,16H,9-12H2,1H3/t16-/m1/s1",,R24|R27|R30|,training,,147,10
+B3DB_classification_437,7439-90-9,krypton,[Kr],5416.0,-0.16,BBB+,InChI=1S/Kr,,R3|R12|R21|R27|R40|,training,,148,1
+B3DB_classification_444,daidzein ok,7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,5281708.0,-0.15,BBB+,"InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H",,R2|R2|R8|R27|R40|R3|R18|R21|R25|R26|R27|R27|R38|R41|R43|R46|R47|,training,,149,3
+B3DB_classification_2172,hymecromone,7-hydroxy-4-methylchromen-2-one,Cc1cc(=O)oc2cc(O)ccc12,5280567.0,,BBB-,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,149,3
+B3DB_classification_5128,ipriflavone,3-phenyl-7-propan-2-yloxychromen-4-one,CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,3747.0,,BBB-,"InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3",,R14|,training,,149,3
+B3DB_classification_445,urea,urea,NC(N)=O,1176.0,-0.14,BBB+,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",,R47|R40|R2|R2|R8|R21|R25|R27|R27|R43|R46|,training,,150,1
+B3DB_classification_446,sr-4688,(e)-4-thiophen-2-ylbut-3-en-2-one,CC(=O)/C=C/c1cccs1,735949.0,-0.14,BBB+,"InChI=1S/C8H8OS/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4+",,R18|R26|R27|,training,,151,2
+B3DB_classification_5273,pyrantel,"1-methyl-2-(2-thiophen-2-ylethenyl)-5,6-dihydro-4h-pyrimidine",CN1CCCN=C1C=Cc1cccs1,4989.0,,BBB-,"InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3",,R14|,training,,151,2
+B3DB_classification_456,"cis-1,2-dichloroethylene","(z)-1,2-dichloroethene",Cl/C=C\Cl,643833.0,-0.13,BBB+,InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-,,R21|R38|R40|R41|R47|R43|,training,,152,2
+B3DB_classification_580,"trans-1,2-dichloroethylene","(e)-1,2-dichloroethene",Cl/C=C/Cl,638186.0,0.04,BBB+,InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+,,R8|R2|R2|R21|R25|R27|R38|R40|R41|R46|R47|,training,,152,2
+B3DB_classification_460,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,BBB+,"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,,153,1
+B3DB_classification_474,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,-0.1,BBB+,"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,154,1
+B3DB_classification_476,"rofecoxib, vioxx",3-(4-methylsulfonylphenyl)-4-phenyl-2h-furan-5-one,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,5090.0,-0.1,BBB+,"InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3",,R2|R2|R18|R20|R25|R26|R27|R27|R46|,training,,155,1
+B3DB_classification_478,schembl7481790,"7-(2-methylpyridin-4-yl)-2-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-5-amine",Cc1cc(-c2cc(N)n3nc(-c4ccccn4)nc3c2)ccn1,22629653.0,-0.1,BBB+,"InChI=1S/C17H14N6/c1-11-8-12(5-7-19-11)13-9-15(18)23-16(10-13)21-17(22-23)14-4-2-3-6-20-14/h2-10H,18H2,1H3",,R47|,training,,156,1
+B3DB_classification_479,"2,3,5,6-tetramethylpyrazine","2,3,5,6-tetramethylpyrazine",Cc1nc(C)c(C)nc1C,14296.0,-0.1,BBB+,InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3,,R18|R26|R27|,training,,157,1
+B3DB_classification_480,vinyltrichloride,"1,1,2-trichloroethane",ClCC(Cl)Cl,6574.0,-0.1,BBB+,"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,,158,1
+B3DB_classification_487,17-(dimethylaminoethylamino)-17-demethoxygeldamycin,"[(4z,6z,10z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",COC1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(CC(C)CC(OC)C(O)C(C)/C=C(/C)C1OC(N)=O)C2=O,6121520.0,-0.09,BBB+,"InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10-,21-16-",,R20|,training,,159,2
+B3DB_classification_488,17-(dimethylaminoethylamino)-17-demethoxygeldamycin,,CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,,-0.09,BBB+,"InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25-,26+,28-,30-/m0/s1",,R25|,training,,159,2
+B3DB_classification_491,topiramate,"[(1r,2s,6s,9r)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate",CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,5284627.0,-0.07,BBB+,"InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1",,R2|R2|R25|R27|R46|R20|,training,,160,6
+B3DB_classification_2843,"[(1s,2s,9s)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate","[(1s,2s,9s)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate",CC1(C)O[C@H]2[C@H](COC3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,58649031.0,,BBB+,"InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9-,12?/m0/s1",-1.0,R13|,training,,160,6
+B3DB_classification_4240,topiramate,"(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate",CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,5514.0,,BBB+,"InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)",-1.0,R19|R14|R23|R27|R29|,training,,160,6
+B3DB_classification_6114,,,CC1(C)O[C@H]2[C@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]23)O1,,,BBB+,"InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12-/m0/s1",,R24|,training,,160,6
+B3DB_classification_7001,zinc1543366,"[(1s,2s,6s,9s)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate",CC1(C)O[C@H]2[C@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,92144467.0,,BBB+,"InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9-,12-/m0/s1",,R27|R30|,training,,160,6
+B3DB_classification_7002,,,CC1(C)O[C@@H]2[C@H](CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,,,BBB+,"InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8+,9-,12+/m0/s1",,R27|,training,,160,6
+B3DB_classification_494,lovastatin,"[(1s,3r,7s,8s,8ar)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2s)-2-methylbutanoate",CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,53232.0,-0.07,BBB+,"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1",,R18|R26|R27|R20|,training,,161,16
+B3DB_classification_533,simvastatin,"[(1s,3r,7s,8s,8ar)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate",CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,54454.0,-0.01,BBB+,"InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1",,R27|R18|R26|,training,,161,16
+B3DB_classification_943,chembl3349881,"[(1s,3s,7s,8s,8ar)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2s)-2-methylbutanoate",CC[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,10644939.0,0.85,BBB+,"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15+,16+,18-,19-,20+,21+,23+/m1/s1",,R25|,training,,161,16
+B3DB_classification_1669,mevastatin,"[(1s,7s,8s,8ar)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2s)-2-methylbutanoate",CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,64715.0,,BBB+,"InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1",-1.0,R1|R6|R27|R30|,training,,161,16
+B3DB_classification_2974,,,CCC(C)(C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@@H]21,,,BBB+,"InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16+,18+,19+,20+,21+,23-/m1/s1",-1.0,R13|,training,,161,16
+B3DB_classification_3130,,,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@@H]21,,,BBB+,"InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17-,18-,19-,20-,22+/m0/s1",-1.0,R13|,training,,161,16
+B3DB_classification_3131,,,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@@H]21,,,BBB-,"InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16-,17+,18-,19-,20-,22+/m0/s1",-1.0,R13|,training,,161,16
+B3DB_classification_4345,cp107,"3,5-dihydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid",CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21,4889.0,,BBB-,"InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)",-1.0,R19|R28|R14|R23|R27|R36|,training,,161,16
+B3DB_classification_4346,mls002702124,"[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate",CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,2854.0,,BBB+,"InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3",-1.0,R19|R27|,training,,161,16
+B3DB_classification_5022,6'-epipravastatin,"(3r,5r)-7-[(1s,2s,6r,8s,8ar)-6-hydroxy-2-methyl-8-[(2s)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid",CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,10071008.0,,BBB-,"InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17-,18+,19-,20-,22-/m0/s1",,R9|,training,,161,16
+B3DB_classification_5173,monacolin k,"[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate",CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,3962.0,,BBB-,"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3",,R14|,training,,161,16
+B3DB_classification_6189,,,CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@H]21,,,BBB+,"InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19-,20+,21-,23+/m1/s1",,R24|,training,,161,16
+B3DB_classification_6285,,,CC[C@@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21,,,BBB+,"InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15+,17+,18-,19-,20+,22-/m1/s1",,R24|,training,,161,16
+B3DB_classification_7073,simvastatin,"[(1s,3s,7s,8r,8ar)-8-[2-[(2s,4s)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate",CCC(C)(C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@H]21,6978793.0,,BBB+,"InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16+,18+,19+,20-,21+,23+/m1/s1",,R27|R30|,training,,161,16
+B3DB_classification_7213,mevastatin,,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@H]21,,,BBB+,"InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17-,18-,19+,20-,22-/m0/s1",,R27|R30|,training,,161,16
+B3DB_classification_7728,simvastatin acid,"(3r,5r)-7-[(1s,2s,6r,8s,8ar)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid",CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,64718.0,,BBB+,"InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1",,R34|,training,,161,16
+B3DB_classification_496,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,-0.07,BBB+,"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,,162,28
+B3DB_classification_497,(+)-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,BBB+,"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,,162,28
+B3DB_classification_1579,benzquinamide,"[3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl] acetate",CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O,2342.0,,BBB+,"InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,162,28
+B3DB_classification_1679,emetine hydrochloride,"(2s,3r,11bs)-2-[[(1r)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizine;hydrochloride",CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,10219.0,,BBB-,"InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1",-1.0,R1|R6|R27|R30|,training,,162,28
+B3DB_classification_1877,berupipam,"(5s)-5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol",CN1CCc2cc(Cl)c(O)cc2[C@@H](c2cc(Br)cc3c2OCC3)C1,66002.0,,BBB+,"InChI=1S/C19H19BrClNO2/c1-22-4-2-11-7-17(21)18(23)9-14(11)16(10-22)15-8-13(20)6-12-3-5-24-19(12)15/h6-9,16,23H,2-5,10H2,1H3/t16-/m0/s1",-1.0,R1|R13|R6|R24|R27|R30|,training,,162,28
+B3DB_classification_1878,odapipam acetate,"acetic acid;(5s)-8-chloro-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol",CN1CCc2cc(Cl)c(O)cc2[C@@H](c2cccc3c2OCC3)C1,132421.0,,BBB+,"InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3/t16-/m1/s1",-1.0,R1|R13|R27|R30|,training,,162,28
+B3DB_classification_1886,nomifensine,"2-methyl-4-phenyl-3,4-dihydro-1h-isoquinolin-8-amine",CN1Cc2c(N)cccc2C(c2ccccc2)C1,4528.0,,BBB+,"InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,162,28
+B3DB_classification_2036,tetrabenazine (tetrabenzine),"9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one",COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,6018.0,,BBB+,"InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3",-1.0,R1|R1|R19|R6|R14|R23|R27|R27|R27|R30|R30|,training,,162,28
+B3DB_classification_2038,trepipam (trimopam),"(5r)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine",COc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(C)CC2,91277.0,,BBB+,"InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3/t17-/m1/s1",-1.0,R1|R27|R27|R30|R30|,training,,162,28
+B3DB_classification_2601,sch-23390,"(5r)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol",CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1,3036864.0,,BBB+,"InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1",-1.0,R7|,training,chemical name corrected,162,28
+B3DB_classification_3069,"(2s,3s,11bs)-benzquinamide","[(2s,3s,11bs)-3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl] acetate",CCN(CC)C(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1OC(C)=O,9548764.0,,BBB+,"InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18-,19-/m0/s1",-1.0,R13|,training,,162,28
+B3DB_classification_3116,zinc11679768,"(2s,3s,11bs)-2-[[(1s)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizine",CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21,6971179.0,,BBB-,"InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21+,24+,25+/m1/s1",-1.0,R13|,training,,162,28
+B3DB_classification_3250,(-)-nomifensine,"(4s)-2-methyl-4-phenyl-3,4-dihydro-1h-isoquinolin-8-amine",CN1Cc2c(N)cccc2[C@H](c2ccccc2)C1,55993.0,,BBB+,"InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m0/s1",-1.0,R13|R27|R30|,training,,162,28
+B3DB_classification_3414,"(3s,11bs)-tetrabenazine","(3s,11bs)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one",COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2,11634155.0,,BBB+,"InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1",-1.0,R13|,training,,162,28
+B3DB_classification_3415,lopac-s-159,"(5s)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine",COc1cc2c(cc1OC)[C@H](c1ccccc1)CN(C)CC2,6603996.0,,BBB+,"InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3/t17-/m0/s1",-1.0,R13|R24|,training,,162,28
+B3DB_classification_4362,emetine,"2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizine",CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21,9426.0,,BBB-,"InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3",-1.0,R19|R27|,training,,162,28
+B3DB_classification_4477,berupipam,"5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol",CN1CCc2cc(Cl)c(O)cc2C(c2cc(Br)cc3c2OCC3)C1,9931305.0,,BBB+,"InChI=1S/C19H19BrClNO2/c1-22-4-2-11-7-17(21)18(23)9-14(11)16(10-22)15-8-13(20)6-12-3-5-24-19(12)15/h6-9,16,23H,2-5,10H2,1H3",-1.0,R19|R27|,training,,162,28
+B3DB_classification_4478,odapipam,"8-chloro-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol",CN1CCc2cc(Cl)c(O)cc2C(c2cccc3c2OCC3)C1,14958952.0,,BBB+,"InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3",-1.0,R19|R6|R27|,training,,162,28
+B3DB_classification_4557,trimopam,"7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine",COc1cc2c(cc1OC)C(c1ccccc1)CN(C)CC2,5024.0,,BBB+,"InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3",-1.0,R19|R6|R27|,training,,162,28
+B3DB_classification_6243,nsc 108159,"[(2r,3r,11bs)-3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl] acetate",CCN(CC)C(=O)[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1OC(C)=O,23615589.0,,BBB+,"InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18+,19-/m1/s1",,R24|,training,,162,28
+B3DB_classification_6319,gnf-pf-138,"(2s,3r,11bs)-2-[[(1s)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizine",CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21,164646.0,,BBB-,"InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24-,25-/m0/s1",,R24|,training,,162,28
+B3DB_classification_6405,odapipam,"(5r)-8-chloro-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol",CN1CCc2cc(Cl)c(O)cc2[C@H](c2cccc3c2OCC3)C1,44150270.0,,BBB+,"InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3/t16-/m0/s1",,R24|R27|R30|,training,,162,28
+B3DB_classification_6412,(r)-nomifensine,"(4r)-2-methyl-4-phenyl-3,4-dihydro-1h-isoquinolin-8-amine",CN1Cc2c(N)cccc2[C@@H](c2ccccc2)C1,12884652.0,,BBB+,"InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m1/s1",,R24|,training,,162,28
+B3DB_classification_6516,tetrabenazine (tetrabenzine),"(3r,11bs)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one",COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@H](CC(C)C)CN1CC2,6540815.0,,BBB+,"InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16+/m1/s1",,R24|R27|R27|R30|,training,,162,28
+B3DB_classification_7137,benzquinamide,"[(2r,3s,11br)-3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl] acetate",CCN(CC)C(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1OC(C)=O,76963264.0,,BBB+,"InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18+,19+/m0/s1",,R27|R30|,training,,162,28
+B3DB_classification_7226,"(2r,3r,11br)-2-[[(1r)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2h-benzo[a]quinolizine","(2r,3r,11br)-2-[[(1r)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizine",CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,7048669.0,,BBB-,"InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21+,24+,25+/m0/s1",,R27|R30|,training,,162,28
+B3DB_classification_7301,berupipam,,CN1CCc2cc(Cl)c(O)cc2[C@H](c2cc(Br)cc3c2OCC3)C1,,,BBB+,"InChI=1S/C19H19BrClNO2/c1-22-4-2-11-7-17(21)18(23)9-14(11)16(10-22)15-8-13(20)6-12-3-5-24-19(12)15/h6-9,16,23H,2-5,10H2,1H3/t16-/m1/s1",,R27|R30|,training,,162,28
+B3DB_classification_7723,sch-23390,"8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol",CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1,5018.0,,BBB+,"InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3",,R29|,training,,162,28
+B3DB_classification_498,propene,prop-1-ene,C=CC,8252.0,-0.06,BBB+,"InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3",,R3|R21|R25|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40|,training,,163,1
+B3DB_classification_502,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,BBB+,"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,,164,1
+B3DB_classification_510,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,-0.05,BBB+,"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,,165,3
+B3DB_classification_640,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)cc1,24894002.0,0.15,BBB+,"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,,165,3
+B3DB_classification_721,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,24894001.0,0.3,BBB+,"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,,165,3
+B3DB_classification_513,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,-0.05,BBB+,"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,,166,2
+B3DB_classification_685,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)n2cncc12,16126744.0,0.23,BBB+,"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,,166,2
+B3DB_classification_514,thalidomide,"2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione",O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,5426.0,-0.05,BBB+,"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,,167,7
+B3DB_classification_2439,taglutimide(biglumide),"4-(2,6-dioxopiperidin-3-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione",O=C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)C(=O)N1,26516.0,,BBB+,"InChI=1S/C14H16N2O4/c17-9-4-3-8(12(18)15-9)16-13(19)10-6-1-2-7(5-6)11(10)14(16)20/h6-8,10-11H,1-5H2,(H,15,17,18)",-1.0,R1|R19|R6|R27|R27|R30|,training,,167,7
+B3DB_classification_3746,,,O=C1CC[C@H](N2C(=O)[C@H]3C4CCC(C4)[C@@H]3C2=O)C(=O)N1,,,BBB+,"InChI=1S/C14H16N2O4/c17-9-4-3-8(12(18)15-9)16-13(19)10-6-1-2-7(5-6)11(10)14(16)20/h6-8,10-11H,1-5H2,(H,15,17,18)/t6?,7?,8-,10-,11-/m0/s1",-1.0,R13|,training,,167,7
+B3DB_classification_3747,(s)-thalidomide,"2-[(3s)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione",O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1,92142.0,,BBB+,"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)/t9-/m0/s1",-1.0,R13|R24|,training,,167,7
+B3DB_classification_6747,,,O=C1CC[C@H](N2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)C(=O)N1,,,BBB+,"InChI=1S/C14H16N2O4/c17-9-4-3-8(12(18)15-9)16-13(19)10-6-1-2-7(5-6)11(10)14(16)20/h6-8,10-11H,1-5H2,(H,15,17,18)/t6-,7+,8-,10+,11-/m0/s1",,R24|,training,,167,7
+B3DB_classification_7670,zinc101751021,"(1s,2r,6s,7s)-4-[(3r)-2,6-dioxopiperidin-3-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione",O=C1CC[C@@H](N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)C(=O)N1,98237742.0,,BBB+,"InChI=1S/C14H16N2O4/c17-9-4-3-8(12(18)15-9)16-13(19)10-6-1-2-7(5-6)11(10)14(16)20/h6-8,10-11H,1-5H2,(H,15,17,18)/t6-,7-,8+,10-,11+/m0/s1",,R27|R30|,training,,167,7
+B3DB_classification_7671,(r)-thalidomide,"2-[(3r)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione",O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1,75792.0,,BBB+,"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)/t9-/m1/s1",,R27|R30|,training,,167,7
+B3DB_classification_521,water,oxidane,O,962.0,-0.04,BBB+,InChI=1S/H2O/h1H2,,R3|R21|R27|R38|R41|R40|,training,,168,1
+B3DB_classification_523,pentylenetetrazole (metrazole),"6,7,8,9-tetrahydro-5h-tetrazolo[1,5-a]azepine",C1CCc2nnnn2CC1,5917.0,-0.03,BBB+,InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2,,R3|R21|R25|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40|,training,,169,1
+B3DB_classification_526,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,-0.03,BBB+,"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,,170,2
+B3DB_classification_754,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)cccc12,135817291.0,0.36,BBB+,"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,,170,2
+B3DB_classification_528,"1-chloro-2,2-difluoroethylene","2-chloro-1,1-difluoroethene",FC(F)=CCl,9664.0,-0.02,BBB+,InChI=1S/C2HClF2/c3-1-2(4)5/h1H,,R2|R2|R3|R8|R21|R25|R27|R27|R38|R41|R46|R47|,training,,171,2
+B3DB_classification_709,trichloroethene,"1,1,2-trichloroethene",ClC=C(Cl)Cl,6575.0,0.3,BBB+,InChI=1S/C2HCl3/c3-1-2(4)5/h1H,,R3|R38|R41|R47|R40|R5|R21|R27|R8|R2|R2|R27|R12|R17|R18|R22|R25|R26|R27|R32|R33|R35|R36|R39|R44|R44|R46|R48|R49|,training,,171,2
+B3DB_classification_531,sns-032,"n-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide",CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1,3025986.0,-0.01,BBB+,"InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)",,R18|R26|R27|R2|R2|R20|R25|R27|R46|,training,,172,1
+B3DB_classification_532,414910-27-3,"4-(4-acetylpiperazin-1-yl)-n-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-n-methylpiperidine-1-carboxamide",CC(=O)N1CCN(C2CCN(C(=O)N(C)C(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3C)C2)CC1,10232719.0,-0.01,BBB+,"InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3",,R18|R26|R27|,training,,173,1
+B3DB_classification_540,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,-0.01,BBB+,"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,,174,1
+B3DB_classification_544,diethylether (ether),ethoxyethane,CCOCC,3283.0,0.0,BBB+,"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,,175,1
+B3DB_classification_545,methane,methane,C,297.0,0.0,BBB+,InChI=1S/CH4/h1H4,,R5|R3|R21|R27|R38|R41|R40|R2|R2|R11|R12|R18|R22|R25|R26|R27|R32|R33|R35|R39|R44|R46|R48|R49|,training,,176,1
+B3DB_classification_546,198968-25-1,"1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-en-1-amine",C=CCC(N)c1ccccc1-c1noc2ccccc12,9861160.0,0.0,BBB+,"InChI=1S/C17H16N2O/c1-2-7-15(18)12-8-3-4-9-13(12)17-14-10-5-6-11-16(14)20-19-17/h2-6,8-11,15H,1,7,18H2",,R2|R2|R3|R8|R21|R25|R27|R27|R36|R38|R41|R43|R46|R47|R49|R4|R40|,training,,177,2
+B3DB_classification_1127,schembl1588339,"(1s)-1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-en-1-amine",C=CC[C@H](N)c1ccccc1-c1noc2ccccc12,9795264.0,,BBB+,"InChI=1S/C17H16N2O/c1-2-7-15(18)12-8-3-4-9-13(12)17-14-10-5-6-11-16(14)20-19-17/h2-6,8-11,15H,1,7,18H2/t15-/m0/s1",-1.0,R1|R13|R9|R24|R27|R30|,training,,177,2
+B3DB_classification_550,dronabinol,"(6ar,10ar)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol",CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,16078.0,0.0,BBB+,"InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1",,R2|R2|R25|R27|R46|,training,,178,9
+B3DB_classification_1088,"resorcinol, 2-p-mentha-1,8-dien-3-yl-5-pentyl-, (-)-(e)-","2-[(6r)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol",C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O,26346.0,,BBB+,"InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18?/m0/s1",-1.0,R1|R27|R30|,training,,178,9
+B3DB_classification_1522,nabilone,"(6ar,10ar)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6ah-benzo[c]chromen-9-one",CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21,5284592.0,,BBB+,"InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1",-1.0,R1|R6|R27|R30|,training,,178,9
+B3DB_classification_2645,(+)-cannabidiol,"2-[(1s,6s)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol",C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1O,36688143.0,,BBB+,"InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m1/s1",-1.0,R13|,training,,178,9
+B3DB_classification_3010,schembl2762240,"(6as,10as)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6ah-benzo[c]chromen-9-one",CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(=O)C[C@H]21,12895761.0,,BBB+,"InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m0/s1",-1.0,R13|R24|,training,,178,9
+B3DB_classification_3022,17766-02-8,"(6as,10as)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol",CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(C)=C[C@H]21,134740.0,,BBB+,"InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m0/s1",-1.0,R13|,training,,178,9
+B3DB_classification_4396,cesamet,"1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6ah-benzo[c]chromen-9-one",CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21,39860.0,,BBB+,"InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3",-1.0,R19|R14|R23|R27|,training,,178,9
+B3DB_classification_7092,nabilone,"(6as,10ar)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6ah-benzo[c]chromen-9-one",CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(=O)C[C@@H]21,91906.0,,BBB+,"InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19+/m1/s1",,R27|R30|,training,,178,9
+B3DB_classification_7770,dronabinol,"6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol",CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21,2978.0,,BBB+,"InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3",,R14|R14|R23|R37|,training,,178,9
+B3DB_classification_556,129618-40-2,"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)c1cccnc1N2C1CC1,4463.0,0.0,BBB+,"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,,179,1
+B3DB_classification_557,,,N#Cc1c(COc2ccccn2)nc(N)nc1-c1ccco1,,0.0,BBB+,"InChI=1S/C15H11N5O2/c16-8-10-11(9-22-13-5-1-2-6-18-13)19-15(17)20-14(10)12-4-3-7-21-12/h1-7H,9H2,(H2,17,19,20)",,R47|,training,,180,1
+B3DB_classification_561,dipyridamole,"2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol",OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,3108.0,0.0,BBB+,"InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2",,R25|,training,,181,1
+B3DB_classification_562,oxirane,oxirane,C1CO1,6354.0,0.01,BBB+,InChI=1S/C2H4O/c1-2-3-1/h1-2H2,,R8|R40|R2|R2|R3|R21|R25|R27|R27|R38|R41|R46|R47|,training,,182,1
+B3DB_classification_563,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,BBB+,"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,,183,1
+B3DB_classification_566,methanol,methanol,CO,887.0,0.02,BBB+,"InChI=1S/CH4O/c1-2/h2H,1H3",,R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,training,,184,1
+B3DB_classification_568,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,BBB+,"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,,185,1
+B3DB_classification_569,nitrogen,molecular nitrogen,N#N,947.0,0.03,BBB+,InChI=1S/N2/c1-2,,R40|R11|R12|R21|R22|R27|R32|R33|R44|R48|R49|,training,,186,1
+B3DB_classification_570,argon,argon,[Ar],23968.0,0.03,BBB+,InChI=1S/Ar,,R40|R3|R12|R21|R27|R44|R49|,training,,187,1
+B3DB_classification_571,nitrous oxide,nitrous oxide,[N-]=[N+]=O,948.0,0.03,BBB+,InChI=1S/N2O/c1-2-3,,R2|R2|R8|R27|R40|R3|R11|R21|R27|R38|R41|R44|R48|R49|,training,,188,1
+B3DB_classification_573,"nitrous oxide, 99%",,N#[N+]O,6455345.0,0.03,BBB+,InChI=1S/N2O/c1-2-3/p+1,,R12|,training,,189,1
+B3DB_classification_574,nitrogen,hydrazine,NN,9321.0,0.03,BBB+,InChI=1S/H4N2/c1-2/h1-2H2,,R3|R38|R41|,training,,190,1
+B3DB_classification_575,7440-63-3,xenon,[Xe],23991.0,0.03,BBB+,InChI=1S/Xe,,R12|R44|R49|R21|R27|R40|R3|,training,,191,1
+B3DB_classification_588,paraxanthine,"1,7-dimethyl-5,8-dihydro-3h-purine-2,6-dione",CN1C(=O)NC2=NCN(C)C2C1=O,72743685.0,0.06,BBB+,"InChI=1S/C7H10N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h4H,3H2,1-2H3,(H,8,9,13)",,R2|R2|R25|,training,,192,1
+B3DB_classification_590,amylene-hydrate (tertiary-amyl alcohol),2-methylbutan-2-ol,CCC(C)(C)O,6405.0,0.07,BBB+,"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,,193,15
+B3DB_classification_621,tert-butylalcohol,2-methylpropan-2-ol,CC(C)(C)O,6386.0,0.11,BBB+,"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,,193,15
+B3DB_classification_649,tert-amylmethylether,2-methoxy-2-methylbutane,CCC(C)(C)OC,61247.0,0.17,BBB+,"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,,193,15
+B3DB_classification_750,tert-butylmethylether,2-methoxy-2-methylpropane,COC(C)(C)C,15413.0,0.36,BBB+,"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,,193,15
+B3DB_classification_771,methylchloroform,"1,1,1-trichloroethane",CC(Cl)(Cl)Cl,6278.0,0.4,BBB+,"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,,193,15
+B3DB_classification_992,"2,2-dimethylbutane","2,2-dimethylbutane",CCC(C)(C)C,6403.0,1.0,BBB+,"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,,193,15
+B3DB_classification_1060,3-methyl-1-pentyn-3-ol,3-methylpent-1-yn-3-ol,C#CC(C)(O)CC,6494.0,,BBB+,"InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3",-1.0,R1|R13|R19|R6|R27|R30|,training,,193,15
+B3DB_classification_1061,ethchlorvynol,(e)-1-chloro-3-ethylpent-1-en-4-yn-3-ol,C#CC(O)(/C=C/Cl)CC,5281077.0,,BBB+,"InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+",-1.0,R1|R13|R6|R14|R23|R27|R30|,training,,193,15
+B3DB_classification_2793,chlorobutanol,"1,1,1-trichloro-2-methylpropan-2-ol",CC(C)(O)C(Cl)(Cl)Cl,5977.0,,BBB+,"InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3",-1.0,R13|R19|R6|R24|R27|R27|R30|,training,,193,15
+B3DB_classification_2794,2-methylpropanol,"1,1,1-trifluoro-2-methylpropan-2-ol",CC(C)(O)C(F)(F)F,68182.0,,BBB+,"InChI=1S/C4H7F3O/c1-3(2,8)4(5,6)7/h8H,1-2H3",-1.0,R13|R19|R27|,training,,193,15
+B3DB_classification_4106,ethchlorvynol,1-chloro-3-ethylpent-1-en-4-yn-3-ol,C#CC(O)(C=CCl)CC,3281.0,,BBB+,"InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3",-1.0,R19|R27|,training,,193,15
+B3DB_classification_5972,(+)-methylparafynol,(3s)-3-methylpent-1-yn-3-ol,C#C[C@@](C)(O)CC,639841.0,,BBB+,"InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3/t6-/m1/s1",,R24|,training,,193,15
+B3DB_classification_5974,unii-s4yrd0f99v,"(e,3r)-1-chloro-3-ethylpent-1-en-4-yn-3-ol",C#C[C@](O)(/C=C/Cl)CC,28125515.0,,BBB+,"InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+/t7-/m1/s1",,R24|,training,,193,15
+B3DB_classification_6836,methylpentynol,(3r)-3-methylpent-1-yn-3-ol,C#C[C@](C)(O)CC,1384046.0,,BBB+,"InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3/t6-/m0/s1",,R27|R30|,training,,193,15
+B3DB_classification_6837,ethchlorvynol,(3r)-1-chloro-3-ethylpent-1-en-4-yn-3-ol,C#C[C@](O)(C=CCl)CC,57324746.0,,BBB+,"InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/t7-/m1/s1",,R27|R30|,training,,193,15
+B3DB_classification_591,195055-03-9,"3-[6-(dimethylamino)-4-methylpyridin-3-yl]-2,5-dimethyl-n,n-dipropylpyrazolo[1,5-a]pyrimidin-7-amine",CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12,9821250.0,0.07,BBB+,"InChI=1S/C22H32N6/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3/h12-14H,8-11H2,1-7H3",,R47|,training,,194,1
+B3DB_classification_595,"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,4811.0,0.08,BBB+,"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,,195,16
+B3DB_classification_598,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,BBB+,"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,,195,16
+B3DB_classification_612,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,5983.0,0.1,BBB+,"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,,195,16
+B3DB_classification_989,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]12,192706.0,1.0,BBB+,"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,,195,16
+B3DB_classification_996,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)C12,612745.0,1.0,BBB+,"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,,195,16
+B3DB_classification_1533,eptastigmine,"[(3ar,8bs)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] n-heptylcarbamate",CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,65872.0,,BBB+,"InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1",-1.0,R1|R6|R24|R27|R27|R30|R30|,training,,195,16
+B3DB_classification_1869,quilostigmine,"[(3ar,8bs)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] 3,4-dihydro-1h-isoquinoline-2-carboxylate",CN1CC[C@@]2(C)c3cc(OC(=O)N4CCc5ccccc5C4)ccc3N(C)[C@@H]12,132228.0,,BBB+,"InChI=1S/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3/t21-,23+/m1/s1",-1.0,R1|R24|R27|R27|R30|R30|,training,,195,16
+B3DB_classification_3014,,,CCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)[C@H]1N2C,,,BBB+,"InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21?/m0/s1",-1.0,R13|,training,,195,16
+B3DB_classification_3212,,,CN1CCC2(C)c3cc(OC(=O)N4CCc5ccccc5C4)ccc3N(C)[C@H]12,,,BBB+,"InChI=1S/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3/t21-,23?/m0/s1",-1.0,R13|,training,,195,16
+B3DB_classification_3213,"[(3as)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] n-phenylcarbamate","[(3as)-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)[C@H]12,54180250.0,,BBB+,"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?/m0/s1",-1.0,R13|,training,,195,16
+B3DB_classification_3272,"[(3as)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] n-methylcarbamate","[(3as)-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)[C@H]1N2C,54190830.0,,BBB+,"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?/m0/s1",-1.0,R13|,training,,195,16
+B3DB_classification_4399,eptastigmine,"(3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl) n-heptylcarbamate",CCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,612747.0,,BBB+,"InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)",-1.0,R19|R27|,training,,195,16
+B3DB_classification_4465,schembl8989362,"(3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl) 3,4-dihydro-1h-isoquinoline-2-carboxylate",CN1CCC2(C)c3cc(OC(=O)N4CCc5ccccc5C4)ccc3N(C)C12,18983470.0,,BBB+,"InChI=1S/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3",-1.0,R19|R27|,training,,195,16
+B3DB_classification_4845,schembl8989330,"[(8bs)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] 3,4-dihydro-1h-isoquinoline-2-carboxylate",CN1CC[C@@]2(C)c3cc(OC(=O)N4CCc5ccccc5C4)ccc3N(C)C12,9907742.0,,BBB+,"InChI=1S/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3/t21?,23-/m0/s1",,R6|,training,,195,16
+B3DB_classification_4858,(+)-physostigmine,"[(3as,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,667498.0,,BBB+,"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+/m0/s1",,R6|R24|,training,,195,16
+B3DB_classification_5765,physostigmine,,CN1CCC2(C)c3cc(OC(N)=O)ccc3N(C)C12,,,BBB-,"InChI=1S/C14H19N3O2/c1-14-6-7-16(2)12(14)17(3)11-5-4-9(8-10(11)14)19-13(15)18/h4-5,8,12H,6-7H2,1-3H3,(H2,15,18)",,R23|,training,,195,16
+B3DB_classification_600,"1,1,1-trichloro-2-fluoroethane","1,1,1-trichloro-2-fluoroethane",FCC(Cl)(Cl)Cl,75397.0,0.08,BBB+,"InChI=1S/C2H2Cl3F/c3-2(4,5)1-6/h1H2",,R18|R26|R27|,training,,196,4
+B3DB_classification_741,1.1.1.2-tetrachloroethane,"1,1,1,2-tetrachloroethane",ClCC(Cl)(Cl)Cl,12418.0,0.33,BBB+,"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,,196,4
+B3DB_classification_2258,"1,1,1-trifluro-2-chloroethane","2-chloro-1,1,1-trifluoroethane",FC(F)(F)CCl,6408.0,,BBB+,"InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2",-1.0,R1|R1|R13|R19|R28|R9|R24|R27|R27|R30|R30|,training,,196,4
+B3DB_classification_2263,norflurane,"1,1,1,2-tetrafluoroethane",FCC(F)(F)F,13129.0,,BBB+,"InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,196,4
+B3DB_classification_605,7461-08-7,"2-(1,2,3,4-tetrahydronaphthalen-2-yloxycarbonyl)benzoic acid",O=C(O)c1ccccc1C(=O)OC1CCc2ccccc2C1,346516.0,0.09,BBB+,"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,,197,1
+B3DB_classification_607,cyclopropane (trimethylene),cyclopropane,C1CC1,6351.0,0.1,BBB+,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,,198,2
+B3DB_classification_961,cyclohexane,cyclohexane,C1CCCCC1,8078.0,0.9,BBB+,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,,198,2
+B3DB_classification_608,divinylether,ethenoxyethene,C=COC=C,8024.0,0.1,BBB+,"InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2",,R43|R5|R12|R35|R39|R40|R2|R2|R3|R8|R25|R27|R38|R41|R46|R47|R44|,training,,199,1
+B3DB_classification_616,fluoromar,"2-ethenoxy-1,1,1-trifluoroethane",C=COCC(F)(F)F,9844.0,0.1,BBB+,"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2",,R5|R2|R2|R8|R11|R12|R17|R18|R21|R22|R25|R26|R27|R27|R32|R33|R35|R36|R39|R43|R44|R46|R48|R49|R40|R3|R38|R41|R47|,training,,200,2
+B3DB_classification_632,3891-33-6,"1,4-bis(ethenoxy)butane",C=COCCCCOC=C,77501.0,0.12,BBB+,"InChI=1S/C8H14O2/c1-3-9-7-5-6-8-10-4-2/h3-4H,1-2,5-8H2",,R2|R2|R8|R21|R25|R27|R27|R43|R46|R47|,training,,200,2
+B3DB_classification_625,dehydroevodiamine,"21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),4,6,8,15,17,19-heptaen-14-one",C[n+]1c2n(c(=O)c3ccccc31)CCC1c3ccccc3NC21,125676.0,0.11,BBB+,"InChI=1S/C19H18N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,13,17,20H,10-11H2,1H3/q+1",,R2|R2|R25|R27|R46|,training,,201,1
+B3DB_classification_627,184886-95-1,"n-(2,6-dichlorophenyl)-2,5-dihydro-1h-imidazol-2-amine",Clc1cccc(Cl)c1NC1N=CCN1,13071367.0,0.11,BBB+,"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,,202,3
+B3DB_classification_628,"(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,BBB+,"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,,202,3
+B3DB_classification_3645,"(2s)-n-(2,6-dichlorophenyl)-2,5-dihydro-1h-imidazol-2-amine","(2s)-n-(2,6-dichlorophenyl)-2,5-dihydro-1h-imidazol-2-amine",Clc1cccc(Cl)c1N[C@H]1N=CCN1,29935463.0,,BBB+,"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-/m0/s1",-1.0,R13|,training,,202,3
+B3DB_classification_629,desflurane (suprane),"2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane",FC(F)OC(F)C(F)(F)F,42113.0,0.11,BBB+,"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,,203,9
+B3DB_classification_674,(r)-enflurane,"(2r)-2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane",FC(F)OC(F)(F)[C@H](F)Cl,11052326.0,0.2,BBB+,"InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m0/s1",,R5|R48|,training,chemical name corrected,203,9
+B3DB_classification_687,enflurane,"2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane",FC(F)OC(F)(F)C(F)Cl,3226.0,0.24,BBB+,"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,,203,9
+B3DB_classification_791,isoflurane,"2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane",FC(F)OC(Cl)C(F)(F)F,3763.0,0.42,BBB+,"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,,203,9
+B3DB_classification_795,(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,BBB+,"InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1",,R48|,training,,203,9
+B3DB_classification_3654,(s)-enflurane,"(2s)-2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane",FC(F)OC(F)(F)[C@@H](F)Cl,7059516.0,,BBB+,"InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1",-1.0,R13|R9|R24|R27|R30|,training,,203,9
+B3DB_classification_3655,icf,"(2s)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane",FC(F)O[C@@H](Cl)C(F)(F)F,4369440.0,,BBB+,"InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1",-1.0,R13|,training,,203,9
+B3DB_classification_3656,(s)-desflurane,"(2s)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane",FC(F)O[C@@H](F)C(F)(F)F,7098670.0,,BBB+,"InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1",-1.0,R13|R24|,training,,203,9
+B3DB_classification_7608,desflurane,"(2r)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane",FC(F)O[C@H](F)C(F)(F)F,11877135.0,,BBB+,"InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1",,R27|R30|,training,,203,9
+B3DB_classification_630,"2-(5,6-dichloroindazol-1-yl)ethanamine","2-(5,6-dichloroindazol-1-yl)ethanamine",NCCn1ncc2cc(Cl)c(Cl)cc21,44214615.0,0.11,BBB+,"InChI=1S/C9H9Cl2N3/c10-7-3-6-5-13-14(2-1-12)9(6)4-8(7)11/h3-5H,1-2,12H2",,R2|R2|R8|R27|R43|R47|R48|,training,,204,1
+B3DB_classification_634,s111,(e)-1-fluoro-2-[(e)-2-fluoroethenoxy]ethene,F/C=C/O/C=C/F,87737353.0,0.13,BBB+,"InChI=1S/C4H4F2O/c5-1-3-7-4-2-6/h1-4H/b3-1+,4-2+",,R2|R2|R25|R27|R46|R47|,training,,205,3
+B3DB_classification_635,,,F/C=C\O/C=C/F,,0.13,BBB+,"InChI=1S/C4H4F2O/c5-1-3-7-4-2-6/h1-4H/b3-1-,4-2+",,R48|,training,,205,3
+B3DB_classification_636,fluorovinyl ether,1-fluoro-2-(2-fluoroethenoxy)ethene,FC=COC=CF,57162790.0,0.13,BBB+,InChI=1S/C4H4F2O/c5-1-3-7-4-2-6/h1-4H,,R8|,training,,205,3
+B3DB_classification_647,7-k08,,O=C1CCCN1CCCCN1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1,,0.16,BBB+,"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,,206,4
+B3DB_classification_648,org13011,1-[4-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]butyl]pyrrolidin-2-one,O=C1CCCN1CCCCN1CCN(c2cc(C(F)(F)F)ccn2)CC1,9907401.0,0.16,BBB+,"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,,206,4
+B3DB_classification_712,364079-69-6,2-[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)n1,9916104.0,0.3,BBB+,"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,,206,4
+B3DB_classification_851,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)c1,15949564.0,0.57,BBB+,"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,,206,4
+B3DB_classification_650,4-chlorobenzotrifluoride,1-chloro-4-(trifluoromethyl)benzene,FC(F)(F)c1ccc(Cl)cc1,7394.0,0.17,BBB+,"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,,207,7
+B3DB_classification_1237,phenaglycodol,"2-(4-chlorophenyl)-3-methylbutane-2,3-diol",CC(C)(O)C(C)(O)c1ccc(Cl)cc1,6617.0,,BBB+,"InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-4-6-9(12)7-5-8/h4-7,13-14H,1-3H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,207,7
+B3DB_classification_1238,metaglycodol,"2-(3-chlorophenyl)-3-methylbutane-2,3-diol",CC(C)(O)C(C)(O)c1cccc(Cl)c1,26369.0,,BBB+,"InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-5-4-6-9(12)7-8/h4-7,13-14H,1-3H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,207,7
+B3DB_classification_1239,fenpentadiol,"2-(4-chlorophenyl)-4-methylpentane-2,4-diol",CC(C)(O)CC(C)(O)c1ccc(Cl)cc1,85896.0,,BBB+,"InChI=1S/C12H17ClO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,training,,207,7
+B3DB_classification_6084,unii-n3o8l7r66h,"(2r)-2-(4-chlorophenyl)-4-methylpentane-2,4-diol",CC(C)(O)C[C@@](C)(O)c1ccc(Cl)cc1,76959379.0,,BBB+,"InChI=1S/C12H17ClO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3/t12-/m1/s1",,R24|R27|R30|,training,,207,7
+B3DB_classification_6085,zinc2041240,"(2s)-2-(4-chlorophenyl)-3-methylbutane-2,3-diol",CC(C)(O)[C@@](C)(O)c1ccc(Cl)cc1,76964004.0,,BBB+,"InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-4-6-9(12)7-5-8/h4-7,13-14H,1-3H3/t11-/m0/s1",,R24|R27|R30|,training,,207,7
+B3DB_classification_6086,metaglycodol,"(2s)-2-(3-chlorophenyl)-3-methylbutane-2,3-diol",CC(C)(O)[C@@](C)(O)c1cccc(Cl)c1,76966954.0,,BBB+,"InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-5-4-6-9(12)7-8/h4-7,13-14H,1-3H3/t11-/m0/s1",,R24|R27|R30|,training,,207,7
+B3DB_classification_653,gw406381,"2-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine",CCOc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1,9832687.0,0.18,BBB+,"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,,208,1
+B3DB_classification_655,repinotan,,O=C1c2ccccc2S(=O)(=O)N1CCCCN[C@H]1CCc2ccccc2O1,,0.18,BBB+,"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,,209,24
+B3DB_classification_821,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)CC1,2477.0,0.5,BBB+,"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,,209,24
+B3DB_classification_1324,gepirone,"4,4-dimethyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydron;chloride",CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1,55191.0,,BBB+,"InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,209,24
+B3DB_classification_2249,lesopitron,2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine,Clc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1,60813.0,,BBB+,"InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,209,24
+B3DB_classification_2403,adatanserin,n-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide,O=C(NCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2,130918.0,,BBB+,"InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,209,24
+B3DB_classification_2405,dopamantine,"n-[2-(3,4-dihydroxyphenyl)ethyl]adamantane-1-carboxamide",O=C(NCCc1ccc(O)c(O)c1)C12CC3CC(CC(C3)C1)C2,38361.0,,BBB+,"InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,209,24
+B3DB_classification_2435,tiospirone,"8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione",O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,55752.0,,BBB+,"InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,209,24
+B3DB_classification_2468,ziprasidone,"5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one",O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,60854.0,,BBB+,"InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)",-1.0,R1|R13|R19|R6|R15|R23|R24|R26|R27|R27|R27|R27|R30|R30|R34|,training,,209,24
+B3DB_classification_2491,perospirone,"(3ar,7as)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione",O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,115368.0,,BBB+,"InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+",-1.0,R1|R6|R24|R27|R27|R30|R30|R37|,training,,209,24
+B3DB_classification_2492,tandospirone,"2-hydroxypropane-1,2,3-tricarboxylic acid;(1r,2s,6r,7s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione",O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,91273.0,,BBB+,"InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-",-1.0,R1|R27|R30|,training,,209,24
+B3DB_classification_2493,zalospirone,"(1s,2s,6r,7r,8r,11s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione",O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@H]43)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,163925.0,,BBB+,"InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18-,19+,20-,21+",-1.0,R1|R27|R30|,training,,209,24
+B3DB_classification_2494,ipsapirone,"1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one",O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1,56971.0,,BBB+,"InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,209,24
+B3DB_classification_2495,revospirone,"1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one",O=C1c2ccccc2S(=O)(=O)N1CCCN1CCN(c2ncccn2)CC1,72024.0,,BBB+,"InChI=1S/C18H21N5O3S/c24-17-15-5-1-2-6-16(15)27(25,26)23(17)10-4-9-21-11-13-22(14-12-21)18-19-7-3-8-20-18/h1-3,5-8H,4,9-14H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,training,,209,24
+B3DB_classification_3737,,,O=C1C2[C@H]3C=C[C@@H]([C@H]4C=C[C@@H]43)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,,,BBB+,"InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17-,18-,19-,20-,21?/m0/s1",-1.0,R13|,training,,209,24
+B3DB_classification_3771,"(2s,6s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione","(2s,6s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione",O=C1[C@H]2C3CCC(C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,138113596.0,,BBB+,"InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15?,16?,17-,18-/m0/s1",-1.0,R13|,training,,209,24
+B3DB_classification_3772,zinc100029668,"(3as,7as)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione",O=C1[C@H]2CCCC[C@@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,98045182.0,,BBB+,"InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18-/m0/s1",-1.0,R13|,training,,209,24
+B3DB_classification_4648,zalospirone,"4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione",O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,9804072.0,,BBB+,"InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2",-1.0,R19|R27|,training,,209,24
+B3DB_classification_4649,sm-9018 (free base),"2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione",O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,14096625.0,,BBB+,"InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2",-1.0,R19|R14|R23|R27|,training,,209,24
+B3DB_classification_5001,schembl247562,"(1r,2r,6s,7s,8r,11s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione",O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@@H]4C=C[C@@H]43)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,9802195.0,,BBB+,"InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18+,19-,20+,21-",,R6|,training,,209,24
+B3DB_classification_5002,tandospirone,"(1r,2r,6s,7s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione",O=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,5282466.0,,BBB+,"InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17-,18+",,R6|R24|,training,,209,24
+B3DB_classification_6763,schembl17256233,"(1s,2r,6s,7r,8r,11s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione",O=C1[C@@H]2[C@H]3C=C[C@H]([C@@H]4C=C[C@@H]43)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,6918039.0,,BBB+,"InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18-,19+,20+,21-",,R24|,training,,209,24
+B3DB_classification_7689,zalospirone,,O=C1[C@@H]2[C@H]3C=C[C@@H]([C@H]4C=C[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,,,BBB+,"InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18-,19-,20+,21+/m0/s1",,R27|R30|,training,,209,24
+B3DB_classification_7690,tandospirone,"(1s,2r,6r,7s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione",O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,124784899.0,,BBB+,"InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16-,17+,18+/m0/s1",,R27|R30|,training,,209,24
+B3DB_classification_7749,ziprasidone,"5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1h-indol-2-ol",Oc1cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1,16760212.0,,BBB+,"InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11-13,23,27H,5-10H2",,R37|,training,,209,24
+B3DB_classification_659,2-(3'-iodo-4'-aminophenyl)-6-hydroxybenzothiazole,"2-(4-amino-3-iodophenyl)-1,3-benzothiazol-6-ol",Nc1ccc(-c2nc3ccc(O)cc3s2)cc1I,10451635.0,0.2,BBB+,"InChI=1S/C13H9IN2OS/c14-9-5-7(1-3-10(9)15)13-16-11-4-2-8(17)6-12(11)18-13/h1-6,17H,15H2",,R45|R36|R21|R25|R27|R43|R46|R47|R2|R2|R8|R27|,training,,210,1
+B3DB_classification_662,methoxyflurane,"2,2-dichloro-1,1-difluoro-1-methoxyethane",COC(F)(F)C(Cl)Cl,4116.0,0.2,BBB+,"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,,211,14
+B3DB_classification_696,teflurane,"2-bromo-1,1,1,2-tetrafluoroethane",FC(Br)C(F)(F)F,31300.0,0.27,BBB+,"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,,211,14
+B3DB_classification_700,lin_train_55,"3-bromo-1,1,1,3-tetrafluoropropane",FC(Br)CC(F)(F)F,23235109.0,0.27,BBB+,"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,,211,14
+B3DB_classification_701,zinc40135788,"(2r)-2-bromo-1,1,1,2-tetrafluoroethane",F[C@H](Br)C(F)(F)F,76961009.0,0.27,BBB+,"InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H/t1-/m0/s1",,R48|,training,,211,14
+B3DB_classification_710,halothane,"2-bromo-2-chloro-1,1,1-trifluoroethane",FC(F)(F)C(Cl)Br,3562.0,0.3,BBB+,"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,,211,14
+B3DB_classification_744,lin_train_45,"3-bromo-3-chloro-1,1,1-trifluoropropane",FC(F)(F)CC(Cl)Br,18356503.0,0.35,BBB+,"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,,211,14
+B3DB_classification_746,"4-bromo-4-chloro-1,1,1- trifluoro-butane",,FC(F)(F)CCC(Cl)Br,,0.35,BBB+,"InChI=1S/C4H5BrClF3/c5-3(6)1-2-4(7,8)9/h3H,1-2H2",,R2|R2|R25|R27|R46|,training,,211,14
+B3DB_classification_747,(r)-halothane,"(2r)-2-bromo-2-chloro-1,1,1-trifluoroethane",FC(F)(F)[C@H](Cl)Br,445258.0,0.35,BBB+,"InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1",,R48|,training,,211,14
+B3DB_classification_1973,roflurane,"2-bromo-1,1,2-trifluoro-1-methoxyethane",COC(F)(F)C(F)Br,12676.0,,BBB+,"InChI=1S/C3H4BrF3O/c1-8-3(6,7)2(4)5/h2H,1H3",-1.0,R1|R19|R6|R27|R27|R30|,training,,211,14
+B3DB_classification_3351,zinc1481917,"(2s)-2-bromo-1,1,2-trifluoro-1-methoxyethane",COC(F)(F)[C@@H](F)Br,76965044.0,,BBB+,"InChI=1S/C3H4BrF3O/c1-8-3(6,7)2(4)5/h2H,1H3/t2-/m1/s1",-1.0,R13|R24|R27|R30|,training,,211,14
+B3DB_classification_3651,zinc100036716,"(3s)-3-bromo-3-chloro-1,1,1-trifluoropropane",FC(F)(F)C[C@@H](Cl)Br,98047001.0,,BBB+,"InChI=1S/C3H3BrClF3/c4-2(5)1-3(6,7)8/h2H,1H2/t2-/m1/s1",-1.0,R13|,training,,211,14
+B3DB_classification_3652,(s)-halothane,"(2s)-2-bromo-2-chloro-1,1,1-trifluoroethane",FC(F)(F)[C@@H](Cl)Br,4369439.0,,BBB+,"InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m1/s1",-1.0,R13|R9|R27|R30|,training,,211,14
+B3DB_classification_3658,teflurane,"(2s)-2-bromo-1,1,1,2-tetrafluoroethane",F[C@@H](Br)C(F)(F)F,76961008.0,,BBB+,"InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H/t1-/m1/s1",-1.0,R13|R24|R27|R30|,training,,211,14
+B3DB_classification_3659,teflurane,,F[C@@H](Br)CC(F)(F)F,,,BBB+,"InChI=1S/C3H3BrF4/c4-2(5)1-3(6,7)8/h2H,1H2/t2-/m1/s1",-1.0,R13|R9|R24|,training,,211,14