diff --git "a/B3DB_classification/test.csv" "b/B3DB_classification/test.csv"
new file mode 100644--- /dev/null
+++ "b/B3DB_classification/test.csv"
@@ -0,0 +1,1952 @@
+B3DB_classification_index,compound_name,IUPAC_name,SMILES,CID,logBB,Y,Inchi,threshold,reference,group,comments,ClusterNo,MolCount
+B3DB_classification_669,chembl142158,5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline,CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1N,10403162.0,0.2,1,"InChI=1S/C15H16ClFN2S/c1-19(2)9-10-5-3-4-6-14(10)20-15-8-12(17)11(16)7-13(15)18/h3-8H,9,18H2,1-2H3",,R20|,testing,chemical name corrected,212,3
+B3DB_classification_670,chembl190860,2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-fluoroaniline,CN(C)Cc1ccccc1Sc1ccc(F)cc1N,10265481.0,0.2,1,"InChI=1S/C15H17FN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3",,R2|R2|R25|R27|R46|,testing,,212,3
+B3DB_classification_836,afe,,CN(C)c1ccccc1Sc1ccc(CCF)cc1N,,0.55,1,"InChI=1S/C16H19FN2S/c1-19(2)14-5-3-4-6-16(14)20-15-8-7-12(9-10-17)11-13(15)18/h3-8,11H,9-10,18H2,1-2H3",,R25|R41|R3|R38|R40|R43|R46|R47|R2|R2|R8|R27|,testing,,212,3
+B3DB_classification_673,"ptk-787, vatalanib",n-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,151194.0,0.2,1,"InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)",,R18|R26|R27|,testing,,213,1
+B3DB_classification_675,7440-01-9,neon,[Ne],23935.0,0.2,1,InChI=1S/Ne,,R3|R12|R21|R27|R40|R44|R49|,testing,,214,1
+B3DB_classification_677,ethyl t-butyl ether,2-ethoxy-2-methylpropane,CCOC(C)(C)C,12512.0,0.22,1,"InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3",,R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,testing,,215,1
+B3DB_classification_686,pyrene,pyrene,c1cc2ccc3cccc4ccc(c1)c2c34,31423.0,0.23,1,InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H,,R2|R2|R3|R8|R18|R21|R25|R26|R27|R27|R27|R38|R40|R41|R43|R46|R47|,testing,,216,1
+B3DB_classification_693,ropinirole hydrochloride,"(5ar,9ar)-6-propyl-5a,7,8,9,9a,10-hexahydro-5h-pyrido[2,3-g]quinazolin-2-amine;dihydrochloride",CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21,57242.0,0.25,1,"InChI=1S/C14H22N4/c1-2-5-18-6-3-4-10-7-12-11(8-13(10)18)9-16-14(15)17-12/h9-10,13H,2-8H2,1H3,(H2,15,16,17)/t10-,13-/m1/s1",,R39|,testing,,217,2
+B3DB_classification_2594,quinpirole,"(4ar,8ar)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline",CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@H]21,54562.0,,1,"InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1",-1.0,R7|R29|,testing,,217,2
+B3DB_classification_695,"(+)-4-propyl- 3,4,4a,5,6,10b-hexahydro- 2h-naphtho[1,2-b][1,4]oxazin-9-ol","4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol",CCCN1CCOC2c3cc(O)ccc3CCC21,10060538.0,0.26,1,"InChI=1S/C15H21NO2/c1-2-7-16-8-9-18-15-13-10-12(17)5-3-11(13)4-6-14(15)16/h3,5,10,14-15,17H,2,4,6-9H2,1H3",,R2|R2|R20|R25|R27|R46|,testing,,218,1
+B3DB_classification_697,1-bromopropane (n- propylbromide),1-bromopropane,CCCBr,7840.0,0.27,1,"InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3",,R3|R21|R25|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40|,testing,,219,1
+B3DB_classification_698,nsc 350386,,CCOC(=O)Cc1cc2c(c(N)n1)N=C(c1ccccc1)C(C)N2,,0.27,1,"InChI=1S/C18H20N4O2/c1-3-24-15(23)10-13-9-14-17(18(19)21-13)22-16(11(2)20-14)12-7-5-4-6-8-12/h4-9,11,20H,3,10H2,1-2H3,(H2,19,21)",,R18|R26|R27|,testing,,220,1
+B3DB_classification_704,r82913,"6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione",CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)CC1C,3010454.0,0.28,1,"InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)",,R2|R2|R25|R27|R46|,testing,,221,2
+B3DB_classification_705,r-82913,"(11s)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione",CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C,3000237.0,0.28,1,"InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1",,R47|,testing,,221,2
+B3DB_classification_706,ondansetron,,CC1=C(CC2CCc3c(c4ccccc4n3C)C2=O)CC=N1,,0.28,1,"InChI=1S/C19H20N2O/c1-12-13(9-10-20-12)11-14-7-8-17-18(19(14)22)15-5-3-4-6-16(15)21(17)2/h3-6,10,14H,7-9,11H2,1-2H3",,R2|R2|R25|,testing,,222,5
+B3DB_classification_707,ondansetron,"9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1h-carbazol-4-one",Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,4595.0,0.28,1,"InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3",,R20|,testing,,222,5
+B3DB_classification_3624,"ondansetron, (3s)-","(3s)-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1h-carbazol-4-one",Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O,698135.0,,1,"InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3/t13-/m0/s1",-1.0,R13|,testing,,222,5
+B3DB_classification_7606,zinc136443,"(3r)-3-(imidazol-1-ylmethyl)-9-methyl-2,3-dihydro-1h-carbazol-4-one",Cn1c2c(c3ccccc31)C(=O)[C@@H](Cn1ccnc1)CC2,6928759.0,,1,"InChI=1S/C17H17N3O/c1-19-14-5-3-2-4-13(14)16-15(19)7-6-12(17(16)21)10-20-9-8-18-11-20/h2-5,8-9,11-12H,6-7,10H2,1H3/t12-/m1/s1",,R27|,testing,,222,5
+B3DB_classification_7787,alosetron,"5-methyl-2-[(5-methyl-1h-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one",Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,2099.0,,0,"InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)",,R14|R15|R23|,testing,,222,5
+B3DB_classification_708,loreclezole,"1-[(z)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole",Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl,3034012.0,0.28,1,InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H/b10-4-,,R2|R2|R25|R27|R46|R47|,testing,,223,4
+B3DB_classification_3638,loreclezole,"1-[(e)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole",Cl/C(=C/n1cncn1)c1ccc(Cl)cc1Cl,50988829.0,,1,InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H/b10-4+,-1.0,R13|R27|R30|,testing,,223,4
+B3DB_classification_4603,loreclezole,"1-[2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole",ClC(=Cn1cncn1)c1ccc(Cl)cc1Cl,71333.0,,1,InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H,-1.0,R19|R27|,testing,,223,4
+B3DB_classification_6678,,,Cl/C(=C\N1CN=CN1)c1ccc(Cl)cc1Cl,,,1,"InChI=1S/C10H8Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-5H,6H2,(H,14,15)/b10-4-",,R24|,testing,,223,4
+B3DB_classification_722,fr260010,"n-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine",Cc1cn(-c2cccc(Nc3ncnc4c3CCc3ccccc3-4)c2)cn1,9968450.0,0.3,1,"InChI=1S/C22H19N5/c1-15-12-27(14-25-15)18-7-4-6-17(11-18)26-22-20-10-9-16-5-2-3-8-19(16)21(20)23-13-24-22/h2-8,11-14H,9-10H2,1H3,(H,23,24,26)",,R18|R26|R27|,testing,,224,1
+B3DB_classification_724,sevoflurane,"1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane",FCOC(C(F)(F)F)C(F)(F)F,5206.0,0.3,1,"InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2",,R3|R21|R25|R27|R38|R41|R43|R47|R2|R2|R8|R27|R40|,testing,,225,1
+B3DB_classification_726,riluzole,"6-(trifluoromethoxy)-1,3-benzothiazol-2-amine",Nc1nc2ccc(OC(F)(F)F)cc2s1,5070.0,0.3,1,"InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)",,R27|R18|R26|,testing,,226,1
+B3DB_classification_727,ethylene,ethene,C=C,6325.0,0.3,1,InChI=1S/C2H4/c1-2/h1-2H2,,R3|R25|R38|R41|R40|R2|R2|R8|R27|R43|R46|,testing,,227,1
+B3DB_classification_729,ar-1d9859,"2-butyl-6,7-dimethoxy-3,3a,4,8b-tetrahydro-1h-indeno[1,2-c]pyrrole;hydrochloride",CCCCN1CC2Cc3cc(OC)c(OC)cc3C2C1,6086.0,0.31,1,"InChI=1S/C17H25NO2/c1-4-5-6-18-10-13-7-12-8-16(19-2)17(20-3)9-14(12)15(13)11-18/h8-9,13,15H,4-7,10-11H2,1-3H3",,R8|R21|R27|R2|R2|R25|R27|R43|R46|R47|,testing,,228,2
+B3DB_classification_3024,,,CCCCN1C[C@H]2Cc3cc(OC)c(OC)cc3[C@H]2C1,,,1,"InChI=1S/C17H25NO2/c1-4-5-6-18-10-13-7-12-8-16(19-2)17(20-3)9-14(12)15(13)11-18/h8-9,13,15H,4-7,10-11H2,1-3H3/t13-,15+/m1/s1",-1.0,R13|,testing,,228,2
+B3DB_classification_737,4-oh-tiq,"1,2,3,4-tetrahydroisoquinolin-4-ol",OC1CNCc2ccccc21,11744792.0,0.32,1,"InChI=1S/C9H11NO/c11-9-6-10-5-7-3-1-2-4-8(7)9/h1-4,9-11H,5-6H2",,R18|R26|R27|,testing,,229,3
+B3DB_classification_847,nsc 15312,"1,2,3,4-tetrahydroisoquinoline",c1ccc2c(c1)CCNC2,7046.0,0.56,1,"InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2",,R18|R26|R27|,testing,,229,3
+B3DB_classification_897,"1,2,3,4-tetrahydroquinoline","1,2,3,4-tetrahydroquinoline",c1ccc2c(c1)CCCN2,69460.0,0.7,1,"InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2",,R40|R12|R25|R35|R39|R46|R47|R27|R2|R2|R21|R27|R43|R8|R5|,testing,,229,3
+B3DB_classification_740,jnj-16567083,(3-ethyl-2-methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone,CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1C,9948645.0,0.33,1,"InChI=1S/C20H25NO2/c1-4-14-11-17-12-16(7-10-19(17)21-13(14)2)20(22)15-5-8-18(23-3)9-6-15/h7,10-12,15,18H,4-6,8-9H2,1-3H3",,R47|,testing,,230,1
+B3DB_classification_743,schembl6867748,"n-[5-amino-2-(2-methylphenyl)phenyl]-2-[3,5-bis(trifluoromethyl)phenyl]-n,2-dimethylpropanamide",Cc1ccccc1-c1ccc(N)cc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,18546507.0,0.34,1,"InChI=1S/C26H24F6N2O/c1-15-7-5-6-8-20(15)21-10-9-19(33)14-22(21)34(4)23(35)24(2,3)16-11-17(25(27,28)29)13-18(12-16)26(30,31)32/h5-14H,33H2,1-4H3",,R47|,testing,,231,3
+B3DB_classification_891,chembl204958,"n-[[3,5-bis(trifluoromethyl)phenyl]methyl]-n-methyl-4-(2-methylphenyl)pyridine-3-carboxamide",Cc1ccccc1-c1ccncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1,9846662.0,0.68,1,"InChI=1S/C23H18F6N2O/c1-14-5-3-4-6-18(14)19-7-8-30-12-20(19)21(32)31(2)13-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h3-12H,13H2,1-2H3",,R47|,testing,,231,3
+B3DB_classification_955,schembl5966350,"n-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chlorophenyl)-n-methylpyridine-3-carboxamide",CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cnccc1-c1ccccc1Cl,9847664.0,0.89,1,"InChI=1S/C22H15ClF6N2O/c1-31(12-13-8-14(21(24,25)26)10-15(9-13)22(27,28)29)20(32)18-11-30-7-6-16(18)17-4-2-3-5-19(17)23/h2-11H,12H2,1H3",,R47|,testing,,231,3
+B3DB_classification_749,nsc 269416,"ethyl n-[5-amino-3-[(4-methoxy-n-methylanilino)methyl]-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate",CCOC(=O)Nc1cc2c(c(N)n1)N=C(CN(C)c1ccc(OC)cc1)CN2,320742.0,0.36,1,"InChI=1S/C19H24N6O3/c1-4-28-19(26)24-16-9-15-17(18(20)23-16)22-12(10-21-15)11-25(2)13-5-7-14(27-3)8-6-13/h5-9,21H,4,10-11H2,1-3H3,(H3,20,23,24,26)",,R18|R26|R27|,testing,,232,1
+B3DB_classification_757,tetrachloroethylene,"1,1,2,2-tetrachloroethene",ClC(Cl)=C(Cl)Cl,31373.0,0.37,1,InChI=1S/C2Cl4/c3-1(4)2(5)6,,R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,testing,,233,1
+B3DB_classification_759,ml,4-(dimethylamino)-2-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]phenol,CN(C)c1ccc(O)c(CNc2cccc3ccc(CO)nc23)c1,71582706.0,0.38,1,"InChI=1S/C19H21N3O2/c1-22(2)16-8-9-18(24)14(10-16)11-20-17-5-3-4-13-6-7-15(12-23)21-19(13)17/h3-10,20,23-24H,11-12H2,1-2H3",,R47|,testing,,234,1
+B3DB_classification_760,tz-11,"n-(2,5-dichlorophenyl)-4,5-dihydro-1h-imidazol-2-amine",Clc1ccc(Cl)c(N=C2NCCN2)c1,11777724.0,0.38,1,"InChI=1S/C9H9Cl2N3/c10-6-1-2-7(11)8(5-6)14-9-12-3-4-13-9/h1-2,5H,3-4H2,(H2,12,13,14)",,R4|R2|R2|R2|R2|R8|R25|R27|R27|R46|R47|R40|,testing,,235,1
+B3DB_classification_774,benzene,benzene,c1ccccc1,241.0,0.4,1,InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,,R3|R38|R41|R47|R40|R8|R21|R27|R2|R2|R27|R11|R12|R17|R18|R22|R25|R26|R27|R32|R33|R35|R36|R39|R43|R44|R46|R48|R49|,testing,,236,1
+B3DB_classification_778,elegas,hexafluoro-lambda6-sulfane,FS(F)(F)(F)(F)F,17358.0,0.4,1,"InChI=1S/F6S/c1-7(2,3,4,5)6",,R12|R25|R44|R46|R48|R49|R2|R2|R27|R8|R21|R27|R40|R3|R38|R41|R5|,testing,,237,1
+B3DB_classification_787,phencyclidine,1-(1-phenylcyclohexyl)piperidine,c1ccc(C2(N3CCCCC3)CCCCC2)cc1,6468.0,0.4,1,"InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2",,R3|R18|R25|R26|R27|R38|R41|R46|R47|R2|R2|R27|R40|R8|R21|R27|R43|R12|R35|R39|R5|,testing,,238,2
+B3DB_classification_1621,eticyclidine,n-ethyl-1-phenylcyclohexan-1-amine,CCNC1(c2ccccc2)CCCCC1,16622.0,,1,"InChI=1S/C14H21N/c1-2-15-14(11-7-4-8-12-14)13-9-5-3-6-10-13/h3,5-6,9-10,15H,2,4,7-8,11-12H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,238,2
+B3DB_classification_793,n-(2-cyanoethyl)-2-phenylethylamine,3-(n-ethylanilino)propanenitrile,CCN(CCC#N)c1ccccc1,8995.0,0.42,1,"InChI=1S/C11H14N2/c1-2-13(10-6-9-12)11-7-4-3-5-8-11/h3-5,7-8H,2,6,10H2,1H3",,R20|,testing,,239,1
+B3DB_classification_794,148372-04-7,"3-[5-[(2,4-dimethoxyphenyl)methylidene]-3,4-dihydro-2h-pyridin-6-yl]pyridine",COc1ccc(C=C2CCCN=C2c2cccnc2)c(OC)c1,122226.0,0.42,1,"InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3",,R18|R26|R27|,testing,,240,1
+B3DB_classification_802,ica-27243,"n-(6-chloropyridin-3-yl)-3,4-difluorobenzamide",O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1,9903497.0,0.44,1,"InChI=1S/C12H7ClF2N2O/c13-11-4-2-8(6-16-11)17-12(18)7-1-3-9(14)10(15)5-7/h1-6H,(H,17,18)",,R18|R26|R27|,testing,,241,1
+B3DB_classification_805,styrene,styrene,C=Cc1ccccc1,7501.0,0.45,1,"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",,R2|R2|R8|R27|R40|R3|R21|R25|R27|R38|R41|R46|R47|,testing,,242,1
+B3DB_classification_810,lamotrigine,"6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine",Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,3878.0,0.48,1,"InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)",,R36|R20|R8|R21|R27|R43|R18|R26|R27|R2|R2|R27|R40|R3|R25|R38|R41|R42|R46|R47|R50|,testing,,243,1
+B3DB_classification_811,pk 11195,n-butan-2-yl-1-(2-chlorophenyl)-n-methylisoquinoline-3-carboxamide,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,1345.0,0.48,1,"InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3",,R2|R2|R8|R27|R40|R3|R18|R21|R25|R26|R27|R27|R38|R41|R43|R46|R47|,testing,,244,2
+B3DB_classification_3134,chembl251953,n-[(2s)-butan-2-yl]-1-(2-chlorophenyl)-n-methylisoquinoline-3-carboxamide,CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,6603767.0,,1,"InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m0/s1",-1.0,R13|,testing,,244,2
+B3DB_classification_814,chembl506480,"1-[6-(diethylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one",CCN(CC)Cc1ccc2c(c1)CCC(N1CCN(CCc3ccc(F)cc3)CC1=O)C2,44592215.0,0.48,1,"InChI=1S/C27H36FN3O/c1-3-29(4-2)19-22-5-8-24-18-26(12-9-23(24)17-22)31-16-15-30(20-27(31)32)14-13-21-6-10-25(28)11-7-21/h5-8,10-11,17,26H,3-4,9,12-16,18-20H2,1-2H3",,R2|R2|R20|R25|R27|R46|,testing,,245,1
+B3DB_classification_817,"9h-pyrido[3,4-b]indole","9h-pyrido[3,4-b]indole",c1ccc2c(c1)[nH]c1cnccc12,64961.0,0.48,1,"InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H",,R2|R2|R20|R25|R27|R46|,testing,,246,2
+B3DB_classification_2220,harman,"1-methyl-9h-pyrido[3,4-b]indole",Cc1nccc2c1[nH]c1ccccc12,5281404.0,,1,"InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3",-1.0,R1|R13|R27|R30|,testing,,246,2
+B3DB_classification_818,pyrimethamine,"5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine",CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,4993.0,0.49,1,"InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)",,R18|R26|R27|,testing,,247,3
+B3DB_classification_887,etoprine,"5-(3,4-dichlorophenyl)-6-ethylpyrimidine-2,4-diamine",CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,29142.0,0.65,1,"InChI=1S/C12H12Cl2N4/c1-2-9-10(11(15)18-12(16)17-9)6-3-4-7(13)8(14)5-6/h3-5H,2H2,1H3,(H4,15,16,17,18)",,R18|R26|R27|,testing,,247,3
+B3DB_classification_931,metoprine,"5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine",Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,24466.0,0.81,1,"InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)",,R18|R26|R27|,testing,,247,3
+B3DB_classification_831,schembl12537969,"(4r)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine",Fc1ccc([C@@H]2CCNCC2COc2ccc3c(c2)OCO3)cc1,44274603.0,0.52,1,"InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14?,17-/m0/s1",,R18|R26|R27|,testing,,248,8
+B3DB_classification_2266,paroxetine,"(3s,4r)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine",Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,43815.0,,1,"InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1",-1.0,R1|R15|R23|R27|R30|R34|,testing,,248,8
+B3DB_classification_2382,omiloxetine,"2-[(3r,4s)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone",O=C(CN1CC[C@H](c2ccc(F)cc2)[C@@H](COc2ccc3c(c2)OCO3)C1)c1ccc(F)cc1,3047803.0,,1,"InChI=1S/C27H25F2NO4/c28-21-5-1-18(2-6-21)24-11-12-30(15-25(31)19-3-7-22(29)8-4-19)14-20(24)16-32-23-9-10-26-27(13-23)34-17-33-26/h1-10,13,20,24H,11-12,14-17H2/t20-,24-/m1/s1",-1.0,R1|R24|R27|R30|,testing,,248,8
+B3DB_classification_3660,tocris-2141,"(3s,4s)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine",Fc1ccc([C@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,934161.0,,1,"InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17+/m0/s1",-1.0,R13|R27|R30|,testing,,248,8
+B3DB_classification_3718,omiloxetine,,O=C(CN1CC[C@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1)c1ccc(F)cc1,,,1,"InChI=1S/C27H25F2NO4/c28-21-5-1-18(2-6-21)24-11-12-30(15-25(31)19-3-7-22(29)8-4-19)14-20(24)16-32-23-9-10-26-27(13-23)34-17-33-26/h1-10,13,20,24H,11-12,14-17H2/t20-,24+/m0/s1",-1.0,R13|R27|R30|,testing,,248,8
+B3DB_classification_4610,"3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine","3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine",Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1,4691.0,,1,"InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2",-1.0,R19|R6|R14|R27|R37|,testing,,248,8
+B3DB_classification_4631,chembl3989733,"2-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone",O=C(CN1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1)c1ccc(F)cc1,9981949.0,,1,"InChI=1S/C27H25F2NO4/c28-21-5-1-18(2-6-21)24-11-12-30(15-25(31)19-3-7-22(29)8-4-19)14-20(24)16-32-23-9-10-26-27(13-23)34-17-33-26/h1-10,13,20,24H,11-12,14-17H2",-1.0,R19|R6|R27|,testing,,248,8
+B3DB_classification_6687,112058-85-2,"(3r,4s)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine",Fc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1,667572.0,,1,"InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m1/s1",,R24|R27|,testing,,248,8
+B3DB_classification_833,zipr-dopa(p)2,,C/C(=C(\CCOC(=O)C(N)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)SSC(C)C)N(C)C=O,,0.53,1,"InChI=1S/C29H44N2O7S2/c1-18(2)39-40-24(19(3)31(10)17-32)13-14-36-25(33)21(30)15-20-11-12-22(37-26(34)28(4,5)6)23(16-20)38-27(35)29(7,8)9/h11-12,16-18,21H,13-15,30H2,1-10H3/b24-19-",,R25|,testing,,249,1
+B3DB_classification_841,2-bromopropane,2-bromopropane,CC(C)Br,6358.0,0.56,1,"InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3",,R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,testing,,250,2
+B3DB_classification_1059,bromoform,bromoform,BrC(Br)Br,5558.0,,1,InChI=1S/CHBr3/c2-1(3)4/h1H,-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,250,2
+B3DB_classification_845,2-(aminomethyl)-6-methoxyphenol,2-(aminomethyl)-6-methoxyphenol,COc1cccc(CN)c1O,16775572.0,0.56,1,"InChI=1S/C8H11NO2/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,10H,5,9H2,1H3",,R47|,testing,,251,1
+B3DB_classification_849,oxycodone,"(4r,4ar,7ar,12bs)-9-methoxy-3-methyl-1,2,4,4a,7a,11a,12a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",COC1=C2O[C@H]3C(=O)C=C[C@H]4[C@H]5CC(C=C1)C2[C@@]34CCN5C,54373571.0,0.57,1,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,10-12,15,17H,7-9H2,1-2H3/t10?,11-,12+,15?,17-,18-/m0/s1",,R25|,testing,,252,1
+B3DB_classification_853,nebivolol,"1-(6-fluoro-3,4-dihydro-2h-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2h-chromen-2-yl)-2-hydroxyethyl]amino]ethanol",OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,71301.0,0.57,1,"InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2",,R2|R2|R25|R27|R46|R47|,testing,,253,1
+B3DB_classification_856,lubeluzole,"1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol",CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2ccc(F)c(F)c2)CC1,9932580.0,0.59,1,"InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3",,R25|,testing,,254,5
+B3DB_classification_857,lubeluzole,"(2s)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol",CN(c1nc2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1,65998.0,0.59,1,"InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1",,R47|,testing,,254,5
+B3DB_classification_917,sabeluzole,"1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol",CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2ccc(F)cc2)CC1,59823.0,0.78,1,"InChI=1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3",,R2|R2|R25|R27|R46|R47|,testing,,254,5
+B3DB_classification_3202,(s)-sabeluzole,"(2s)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol",CN(c1nc2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)cc2)CC1,14575845.0,,1,"InChI=1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3/t18-/m0/s1",-1.0,R13|R27|R30|,testing,,254,5
+B3DB_classification_6376,(r)-sabeluzole,"(2r)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol",CN(c1nc2ccccc2s1)C1CCN(C[C@@H](O)COc2ccc(F)cc2)CC1,14575844.0,,1,"InChI=1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3/t18-/m1/s1",,R24|,testing,,254,5
+B3DB_classification_871,carbon disulfide,,S=C=S,6348.0,0.6,1,InChI=1S/CS2/c2-1-3,,R2|R2|R3|R11|R12|R21|R25|R27|R27|R38|R41|R46|R49|R40|,testing,,255,1
+B3DB_classification_873,tert-butylcyclohexane,tert-butylcyclohexane,CC(C)(C)C1CCCCC1,18508.0,0.61,1,"InChI=1S/C10H20/c1-10(2,3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3",,R3|R21|R25|R27|R38|R41|R46|R47|R2|R2|R8|R27|R40|,testing,,256,7
+B3DB_classification_962,methylcyclopentane,methylcyclopentane,CC1CCCC1,7296.0,0.9,1,"InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",,R5|R11|R12|R17|R18|R21|R22|R25|R26|R27|R27|R32|R33|R35|R36|R39|R43|R44|R44|R46|R47|R48|R49|R2|R2|R8|R27|R40|R41|R3|R38|,testing,,256,7
+B3DB_classification_980,methylcyclohexane,methylcyclohexane,CC1CCCCC1,7962.0,0.96,1,"InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",,R2|R2|R8|R27|R40|R3|R21|R25|R27|R38|R41|R46|R47|,testing,,256,7
+B3DB_classification_1000,tripropylphosphine,"1,2,4-trimethylcyclohexane",CC1CCC(C)C(C)C1,91517.0,1.02,1,"InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3",,R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R46|R47|,testing,,256,7
+B3DB_classification_1011,"1,2-dimethylcyclohexane","1,2-dimethylcyclohexane",CC1CCCCC1C,11416.0,1.07,1,"InChI=1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3",,R3|R21|R25|R27|R38|R41|R46|R47|R2|R2|R8|R27|R40|,testing,,256,7
+B3DB_classification_3557,6876-23-9,"(1s,2s)-1,2-dimethylcyclohexane",C[C@H]1CCCC[C@@H]1C,252360.0,,1,"InChI=1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1",-1.0,R13|,testing,,256,7
+B3DB_classification_3558,"cis,trans,trans-1,2,4-trimethylcyclohexane","(1s,2s,4s)-1,2,4-trimethylcyclohexane",C[C@H]1CC[C@H](C)[C@@H](C)C1,252327.0,,1,"InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m0/s1",-1.0,R13|,testing,,256,7
+B3DB_classification_875,rolipram,4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,5092.0,0.61,1,"InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)",,R3|R18|R21|R25|R26|R27|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40|,testing,,257,3
+B3DB_classification_3441,(s)-(+)-rolipram,(4s)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one,COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1,158758.0,,1,"InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m1/s1",-1.0,R13|R24|R27|R30|,testing,,257,3
+B3DB_classification_7417,cilomilast,4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid,COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1,151170.0,,1,"InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)",,R27|,testing,,257,3
+B3DB_classification_882,"4-iodo-n,n'-isopropyl-m- xylenediamine",,CCC(C)Nc1ccc(I)c(NC(C)CC)c1,,0.64,1,"InChI=1S/C14H23IN2/c1-5-10(3)16-12-7-8-13(15)14(9-12)17-11(4)6-2/h7-11,16-17H,5-6H2,1-4H3",,R2|R2|R8|R27|R40|R3|R25|R38|R41|R43|R46|R47|,testing,,258,2
+B3DB_classification_3136,,,CC[C@H](C)Nc1ccc(I)c(N[C@@H](C)CC)c1,,,1,"InChI=1S/C14H23IN2/c1-5-10(3)16-12-7-8-13(15)14(9-12)17-11(4)6-2/h7-11,16-17H,5-6H2,1-4H3/t10-,11-/m0/s1",-1.0,R13|,testing,,258,2
+B3DB_classification_886,fauc-113,"3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine",Clc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1,10404144.0,0.64,1,"InChI=1S/C18H19ClN4/c19-16-4-6-17(7-5-16)22-11-9-21(10-12-22)14-15-13-20-23-8-2-1-3-18(15)23/h1-8,13H,9-12,14H2",,R2|R2|R20|R25|R27|R46|,testing,,259,1
+B3DB_classification_888,budipine,"1-tert-butyl-4,4-diphenylpiperidine",CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1,68778.0,0.66,1,"InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3",,R18|R26|R27|R2|R2|R20|R25|R27|R46|,testing,,260,1
+B3DB_classification_890,revaprazan,"n-(4-fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1h-isoquinolin-2-yl)pyrimidin-2-amine",Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C,204104.0,0.68,1,"InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)",,R25|R38|R41|R46|R47|R3|R38|R41|R21|R27|R43|R8|,testing,,261,2
+B3DB_classification_3618,199463-33-7,"n-(4-fluorophenyl)-4,5-dimethyl-6-[(1s)-1-methyl-3,4-dihydro-1h-isoquinolin-2-yl]pyrimidin-2-amine",Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3[C@@H]2C)c1C,40462256.0,,1,"InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)/t16-/m0/s1",-1.0,R13|,testing,,261,2
+B3DB_classification_894,"propofol, diprivan","2,6-di(propan-2-yl)phenol",CC(C)c1cccc(C(C)C)c1O,4943.0,0.7,1,"InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3",,R3|R11|R18|R26|R27|R42|R47|R8|R21|R27|R43|R2|R2|R27|R40|R38|R25|R41|R46|R3|,testing,,262,1
+B3DB_classification_895,tramadol,"(1r,2r)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol",COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1,33741.0,0.7,1,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1",,R20|R42|R2|R2|R25|R27|R46|,testing,,263,4
+B3DB_classification_3462,schembl12831358,(2s)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol,COc1cccc(C2(O)CCCC[C@H]2CN(C)C)c1,5709842.0,,1,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16?/m0/s1",-1.0,R13|,testing,,263,4
+B3DB_classification_4571,tramadol,2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol,COc1cccc(C2(O)CCCCC2CN(C)C)c1,5523.0,,1,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3",-1.0,R19|R14|R23|R27|R37|,testing,,263,4
+B3DB_classification_7443,tramadol,"(1r,2s)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol",COc1cccc([C@@]2(O)CCCC[C@H]2CN(C)C)c1,63015.0,,1,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16-/m0/s1",,R27|R27|R30|,testing,,263,4
+B3DB_classification_901,schembl6578223,"2-[5-[3-[(dimethylamino)methyl]phenyl]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanol",COc1ccc(-c2nc(-c3cccc(CN(C)C)c3)n(CCO)n2)cc1,21180284.0,0.71,1,"InChI=1S/C20H24N4O2/c1-23(2)14-15-5-4-6-17(13-15)20-21-19(22-24(20)11-12-25)16-7-9-18(26-3)10-8-16/h4-10,13,25H,11-12,14H2,1-3H3",,R47|,testing,,264,3
+B3DB_classification_1033,schembl6584053,"1-[3-[5-(4-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]phenyl]-n,n-dimethylmethanamine",COc1ccc(-c2nc(-c3cccc(CN(C)C)c3)n(C)n2)cc1,17807768.0,1.26,1,"InChI=1S/C19H22N4O/c1-22(2)13-14-6-5-7-16(12-14)19-20-18(21-23(19)3)15-8-10-17(24-4)11-9-15/h5-12H,13H2,1-4H3",,R47|,testing,,264,3
+B3DB_classification_1043,schembl6578579,"1-[3-[2-(methoxymethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-n,n-dimethylmethanamine",COCn1nc(-c2ccc(OC)cc2)nc1-c1cccc(CN(C)C)c1,21180375.0,1.38,1,"InChI=1S/C20H24N4O2/c1-23(2)13-15-6-5-7-17(12-15)20-21-19(22-24(20)14-25-3)16-8-10-18(26-4)11-9-16/h5-12H,13-14H2,1-4H3",,R47|,testing,,264,3
+B3DB_classification_907,bms-184111,"1-[4-(1,3-benzodioxol-5-yl)-4-methoxycyclohexyl]-4-[(3-methoxyphenyl)methyl]piperidine",COc1cccc(CC2CCN(C3CCC(OC)(c4ccc5c(c4)OCO5)CC3)CC2)c1,10388384.0,0.74,1,"InChI=1S/C27H35NO4/c1-29-24-5-3-4-21(17-24)16-20-10-14-28(15-11-20)23-8-12-27(30-2,13-9-23)22-6-7-25-26(18-22)32-19-31-25/h3-7,17-18,20,23H,8-16,19H2,1-2H3",,R4|R47|R2|R2|R8|R27|R40|,testing,,265,1
+B3DB_classification_909,ctk7e5530,n-[3-(aminomethyl)phenyl]naphthalene-2-carboxamide,NCc1cccc(NC(=O)c2ccc3ccccc3c2)c1,16777599.0,0.74,1,"InChI=1S/C18H16N2O/c19-12-13-4-3-7-17(10-13)20-18(21)16-9-8-14-5-1-2-6-15(14)11-16/h1-11H,12,19H2,(H,20,21)",,R47|,testing,,266,1
+B3DB_classification_918,515141-51-2,"6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one",COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1,9826520.0,0.78,1,"InChI=1S/C25H24ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3",,R2|R2|R25|R27|R46|,testing,,267,1
+B3DB_classification_920,fluvoxamine,2-[(z)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine,COCCCC/C(=N/OCCN)c1ccc(C(F)(F)F)cc1,5324346.0,0.79,1,"InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14-",,R18|R25|R26|R27|,testing,,268,9
+B3DB_classification_921,fluvoxamine,2-[(e)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,5361192.0,0.79,1,"InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+",,R4|R21|R43|R47|R40|R8|,testing,,268,9
+B3DB_classification_922,(z) fluvoxamine,2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine,COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1,3404.0,0.79,1,"InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3",,R27|R2|R2|R27|,testing,,268,9
+B3DB_classification_1514,caproxamine,5-[(e)-n-(2-aminoethoxy)-c-pentylcarbonimidoyl]-2-methylaniline,CCCCC/C(=N\OCCN)c1ccc(C)c(N)c1,9578268.0,,1,"InChI=1S/C15H25N3O/c1-3-4-5-6-15(18-19-10-9-16)13-8-7-12(2)14(17)11-13/h7-8,11H,3-6,9-10,16-17H2,1-2H3/b18-15+",-1.0,R1|R13|R6|R27|R27|R30|R30|,testing,,268,9
+B3DB_classification_1991,clovoxamine,2-[(z)-[1-(4-chlorophenyl)-5-methoxypentylidene]amino]oxyethanamine,COCCCC/C(=N/OCCN)c1ccc(Cl)cc1,6335903.0,,1,"InChI=1S/C14H21ClN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14-",-1.0,R1|R13|R6|R24|R27|R30|,testing,,268,9
+B3DB_classification_3374,clovoxamine,2-[(e)-[1-(4-chlorophenyl)-5-methoxypentylidene]amino]oxyethanamine,COCCCC/C(=N\OCCN)c1ccc(Cl)cc1,5464200.0,,1,"InChI=1S/C14H21ClN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+",-1.0,R13|R27|R30|,testing,,268,9
+B3DB_classification_4394,caproxamine,5-[n-(2-aminoethoxy)-c-pentylcarbonimidoyl]-2-methylaniline,CCCCCC(=NOCCN)c1ccc(C)c(N)c1,193942.0,,1,"InChI=1S/C15H25N3O/c1-3-4-5-6-15(18-19-10-9-16)13-8-7-12(2)14(17)11-13/h7-8,11H,3-6,9-10,16-17H2,1-2H3",-1.0,R19|R27|,testing,,268,9
+B3DB_classification_4531,clovoxamine,2-[[1-(4-chlorophenyl)-5-methoxypentylidene]amino]oxyethanamine,COCCCCC(=NOCCN)c1ccc(Cl)cc1,68717.0,,1,"InChI=1S/C14H21ClN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3",-1.0,R19|R27|,testing,,268,9
+B3DB_classification_6205,5-[(z)-n-(2-aminoethoxy)-c-pentylcarbonimidoyl]-2-methylaniline,5-[(z)-n-(2-aminoethoxy)-c-pentylcarbonimidoyl]-2-methylaniline,CCCCC/C(=N/OCCN)c1ccc(C)c(N)c1,5492298.0,,1,"InChI=1S/C15H25N3O/c1-3-4-5-6-15(18-19-10-9-16)13-8-7-12(2)14(17)11-13/h7-8,11H,3-6,9-10,16-17H2,1-2H3/b18-15-",,R24|,testing,,268,9
+B3DB_classification_930,mchr antagonist 23c,4-(4-ethylphenyl)-n-methyl-n-[1-(3-piperidin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide,CCc1ccc(-c2ccc(C(=O)N(C)C3CCN(C(=O)N4CCC(N5CCCCC5)C4)C3)cc2)cc1,73226213.0,0.81,1,"InChI=1S/C30H40N4O2/c1-3-23-7-9-24(10-8-23)25-11-13-26(14-12-25)29(35)31(2)27-15-19-33(21-27)30(36)34-20-16-28(22-34)32-17-5-4-6-18-32/h7-14,27-28H,3-6,15-22H2,1-2H3",,R2|R2|R20|R25|R27|R46|,testing,,269,1
+B3DB_classification_932,"(1r,2s)-2-(4-fluorophenyl)cyclopropan-1-amine","(1r,2s)-2-(4-fluorophenyl)cyclopropan-1-amine",N[C@@H]1C[C@H]1c1ccc(F)cc1,3082666.0,0.81,1,"InChI=1S/C9H10FN/c10-7-3-1-6(2-4-7)8-5-9(8)11/h1-4,8-9H,5,11H2/t8-,9+/m0/s1",,R20|,testing,chemical name corrected,270,9
+B3DB_classification_933,( + )-4-fluorotranylcypromine,"(1s,2r)-2-(4-fluorophenyl)cyclopropan-1-amine",N[C@H]1C[C@@H]1c1ccc(F)cc1,39235321.0,0.81,1,"InChI=1S/C9H10FN/c10-7-3-1-6(2-4-7)8-5-9(8)11/h1-4,8-9H,5,11H2/t8-,9+/m1/s1",,R2|R2|R25|R27|R46|,testing,,270,9
+B3DB_classification_2315,2-phenylcyclopentanamine,2-phenylcyclopentan-1-amine,NC1CCCC1c1ccccc1,21786.0,,1,"InChI=1S/C11H15N/c12-11-8-4-7-10(11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8,12H2",-1.0,R1|R19|R6|R27|R27|R30|,testing,,270,9
+B3DB_classification_2346,48264-ep2275420a1,"hydron;(1r,2s)-2-phenylcyclopropan-1-amine;chloride",N[C@@H]1C[C@H]1c1ccccc1,19493.0,,1,"InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1",-1.0,R1|R7|R26|R27|R29|R30|,testing,,270,9
+B3DB_classification_3699,"(1s,2s)-2-phenylcyclopentanamine","(1s,2s)-2-phenylcyclopentan-1-amine",N[C@H]1CCC[C@H]1c1ccccc1,13676001.0,,1,"InChI=1S/C11H15N/c12-11-8-4-7-10(11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8,12H2/t10-,11-/m0/s1",-1.0,R13|R27|R30|,testing,,270,9
+B3DB_classification_3701,tranylcypromine,"(1s,2s)-2-phenylcyclopropan-1-amine",N[C@H]1C[C@H]1c1ccccc1,6604304.0,,1,"InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9-/m0/s1",-1.0,R13|R27|R30|,testing,,270,9
+B3DB_classification_4619,tranylcypromine,2-phenylcyclopropan-1-amine,NC1CC1c1ccccc1,5530.0,,1,"InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2",-1.0,R19|R6|R14|R23|R27|,testing,,270,9
+B3DB_classification_6721,cis-2-phenylcyclopropylamine,"(1r,2r)-2-phenylcyclopropan-1-amine",N[C@@H]1C[C@@H]1c1ccccc1,6971118.0,,1,"InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9-/m1/s1",,R24|,testing,,270,9
+B3DB_classification_6723,(e)-cypenamine,"(1s,2r)-2-phenylcyclopentan-1-amine",N[C@H]1CCC[C@@H]1c1ccccc1,11805068.0,,1,"InChI=1S/C11H15N/c12-11-8-4-7-10(11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8,12H2/t10-,11+/m1/s1",,R24|,testing,,270,9
+B3DB_classification_954,donepezil,"2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one",COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,3152.0,0.89,1,"InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3",,R18|R26|R27|R2|R2|R8|R27|R40|R21|R25|R27|R43|R46|R47|R4|,testing,,271,3
+B3DB_classification_3412,(s)-donepezil,"(2s)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one",COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2,969462.0,,1,"InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1",-1.0,R13|,testing,,271,3
+B3DB_classification_6514,donepezil,"(2r)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one",COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3ccccc3)CC1)C2,1150567.0,,1,"InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1",,R24|R27|R30|,testing,,271,3
+B3DB_classification_960,3-methylhexane,,C=C([CH]CC)CC,520668.0,0.9,1,"InChI=1S/C7H13/c1-4-6-7(3)5-2/h6H,3-5H2,1-2H3",,R8|R21|,testing,,272,1
+B3DB_classification_967,chembl88330,2-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]ethanol,COc1ccc(-c2cc(NCCO)c3ccccc3n2)cc1,9971682.0,0.9,1,"InChI=1S/C18H18N2O2/c1-22-14-8-6-13(7-9-14)17-12-18(19-10-11-21)15-4-2-3-5-16(15)20-17/h2-9,12,21H,10-11H2,1H3,(H,19,20)",,R47|,testing,,273,1
+B3DB_classification_999,1-hexyl-4-(4- iodophenyl)piperazine,1-hexyl-4-(4-iodophenyl)piperazine,CCCCCCN1CCN(c2ccc(I)cc2)CC1,13720676.0,1.01,1,"InChI=1S/C16H25IN2/c1-2-3-4-5-10-18-11-13-19(14-12-18)16-8-6-15(17)7-9-16/h6-9H,2-5,10-14H2,1H3",,R2|R2|R3|R8|R21|R25|R27|R27|R38|R41|R43|R46|R47|R40|,testing,,274,9
+B3DB_classification_1040,1-isobutyl-4-(4-iodophenyl)piperazine,1-(4-iodophenyl)-4-(2-methylpropyl)piperazine,CC(C)CN1CCN(c2ccc(I)cc2)CC1,13720674.0,1.38,1,"InChI=1S/C14H21IN2/c1-12(2)11-16-7-9-17(10-8-16)14-5-3-13(15)4-6-14/h3-6,12H,7-11H2,1-2H3",,R2|R2|R25|R27|R46|,testing,,274,9
+B3DB_classification_1041,1-(4-iodophenyl)-4-isopropylpiperazine,1-(4-iodophenyl)-4-propan-2-ylpiperazine,CC(C)N1CCN(c2ccc(I)cc2)CC1,58486189.0,1.38,1,"InChI=1S/C13H19IN2/c1-11(2)15-7-9-16(10-8-15)13-5-3-12(14)4-6-13/h3-6,11H,7-10H2,1-2H3",,R8|,testing,,274,9
+B3DB_classification_1042,1-isobutyl-4-(4-iodophenyl)piperazine,1-butan-2-yl-4-(4-iodophenyl)piperazine,CCC(C)N1CCN(c2ccc(I)cc2)CC1,142271743.0,1.38,1,"InChI=1S/C14H21IN2/c1-3-12(2)16-8-10-17(11-9-16)14-6-4-13(15)5-7-14/h4-7,12H,3,8-11H2,1-2H3",,R2|R2|R3|R27|R38|R41|R43|R47|R40|,testing,,274,9
+B3DB_classification_1063,fluciprazine,1-(1-ethynylcyclohexyl)oxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol,C#CC1(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)CCCCC1,216227.0,,1,"InChI=1S/C21H29FN2O2/c1-2-21(10-4-3-5-11-21)26-17-20(25)16-23-12-14-24(15-13-23)19-8-6-18(22)7-9-19/h1,6-9,20,25H,3-5,10-17H2",-1.0,R1|R19|R6|R27|R27|R30|,testing,,274,9
+B3DB_classification_2626,unii-bsk5epo7d3,(2s)-1-(1-ethynylcyclohexyl)oxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol,C#CC1(OC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)CCCCC1,30844634.0,,1,"InChI=1S/C21H29FN2O2/c1-2-21(10-4-3-5-11-21)26-17-20(25)16-23-12-14-24(15-13-23)19-8-6-18(22)7-9-19/h1,6-9,20,25H,3-5,10-17H2/t20-/m0/s1",-1.0,R13|,testing,,274,9
+B3DB_classification_3135,,,CC[C@H](C)N1CCN(c2ccc(I)cc2)CC1,,,1,"InChI=1S/C14H21IN2/c1-3-12(2)16-8-10-17(11-9-16)14-6-4-13(15)5-7-14/h4-7,12H,3,8-11H2,1-2H3/t12-/m0/s1",-1.0,R13|,testing,,274,9
+B3DB_classification_5434,dropropizine,"3-(4-phenylpiperazin-1-yl)propane-1,2-diol",OCC(O)CN1CCN(c2ccccc2)CC1,3169.0,,0,"InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2",,R14|,testing,,274,9
+B3DB_classification_5970,unii-29nc2p836i,(2r)-1-(1-ethynylcyclohexyl)oxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol,C#CC1(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)CCCCC1,30844633.0,,1,"InChI=1S/C21H29FN2O2/c1-2-21(10-4-3-5-11-21)26-17-20(25)16-23-12-14-24(15-13-23)19-8-6-18(22)7-9-19/h1,6-9,20,25H,3-5,10-17H2/t20-/m1/s1",,R24|R27|R30|,testing,,274,9
+B3DB_classification_1005,bms-204352,(3s)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1h-indol-2-one,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21,214350.0,1.04,1,"InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m0/s1",,R18|R26|R27|,testing,,275,1
+B3DB_classification_1014,101-40-6,1-cyclohexyl-n-methylpropan-2-amine,CNC(C)CC1CCCCC1,7558.0,1.08,1,"InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3",,R8|R21|R27|R43|R47|R4|R40|,testing,,276,2
+B3DB_classification_1015,(r)-propylhexedrine,(2r)-1-cyclohexyl-n-methylpropan-2-amine,CN[C@H](C)CC1CCCCC1,111165.0,1.08,1,"InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3/t9-/m1/s1",,R2|R2|R25|R27|R46|,testing,,276,2
+B3DB_classification_1018,77086-21-6,"1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene",CC12NC(Cc3ccccc31)c1ccccc12,1207.0,1.11,1,"InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3",,R2|R2|R25|R27|R46|R4|R40|,testing,,277,4
+B3DB_classification_1021,dizocilpine,"(1s,9r)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene",C[C@]12N[C@H](Cc3ccccc31)c1ccccc12,180081.0,1.11,1,"InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1",,R47|,testing,,277,4
+B3DB_classification_2929,"(9s)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene","(9s)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene",CC12N[C@@H](Cc3ccccc31)c1ccccc12,54024991.0,,1,"InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16?/m0/s1",-1.0,R13|,testing,,277,4
+B3DB_classification_7508,(-)-dizocilpine,"(1r,9s)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene",C[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12,6337640.0,,1,"InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m0/s1",,R27|R30|,testing,,277,4
+B3DB_classification_1022,4-carboxymethylenebut-2-en-4-olide,2-(5-oxofuran-2-ylidene)acetic acid,O=C(O)C=C1C=CC(=O)O1,120.0,1.11,1,"InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)",,R8|,testing,,278,1
+B3DB_classification_1023,i-4 (44cyanophenoxymethylpiperidineniodoallyl),4-[[1-[(e)-3-iodoprop-2-enyl]piperidin-4-yl]methoxy]benzonitrile,N#Cc1ccc(OCC2CCN(C/C=C/I)CC2)cc1,9864749.0,1.13,1,"InChI=1S/C16H19IN2O/c17-8-1-9-19-10-6-15(7-11-19)13-20-16-4-2-14(12-18)3-5-16/h1-5,8,15H,6-7,9-11,13H2/b8-1+",,R2|R2|R8|R21|R27|R43|R46|R47|R40|R25|R41|R38|,testing,,279,2
+B3DB_classification_1024,i-4 (44cyanophenoxymethylpiperidineniodoallyl),4-[[1-(3-iodoprop-2-enyl)piperidin-4-yl]methoxy]benzonitrile,N#Cc1ccc(OCC2CCN(CC=CI)CC2)cc1,78391575.0,1.13,1,"InChI=1S/C16H19IN2O/c17-8-1-9-19-10-6-15(7-11-19)13-20-16-4-2-14(12-18)3-5-16/h1-5,8,15H,6-7,9-11,13H2",,R27|R3|,testing,,279,2
+B3DB_classification_1025,zanapezil,"3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1h-1-benzazepin-8-yl)propan-1-one",O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2,198752.0,1.14,1,"InChI=1S/C25H32N2O/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2",,R2|R2|R8|R21|R25|R27|R27|R43|R46|R47|R4|R40|,testing,,280,1
+B3DB_classification_1055,sertraline,"(1s,4s)-4-(3,4-dichlorophenyl)-n-methyl-1,2,3,4-tetrahydronaphthalen-1-amine",CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,68617.0,1.6,1,"InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1",,R18|R26|R27|R2|R2|R8|R21|R25|R27|R42|R46|,testing,,281,13
+B3DB_classification_1056,79559-97-0,"4-(3,4-dichlorophenyl)-n-methyl-1,2,3,4-tetrahydronaphthalen-1-amine",CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,5203.0,1.6,1,"InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3",,R27|R43|R47|R4|R40|,testing,,281,13
+B3DB_classification_1907,schembl1237910,"n-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine",CNC1CCC(c2ccccc2)c2ccccc21,104181.0,,1,"InChI=1S/C17H19N/c1-18-17-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)17/h2-10,14,17-18H,11-12H2,1H3",-1.0,R1|R19|R27|R27|R30|,testing,,281,13
+B3DB_classification_1935,indatraline,"(1r,3s)-3-(3,4-dichlorophenyl)-n-methyl-2,3-dihydro-1h-inden-1-amine",CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,126280.0,,1,"InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16+/m0/s1",-1.0,R1|R6|R27|R30|,testing,,281,13
+B3DB_classification_2059,diclofensine,"4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinoline",COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1,68871.0,,1,"InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,281,13
+B3DB_classification_3295,tametraline,"(1s,4s)-n-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine",CN[C@H]1CC[C@@H](c2ccccc2)c2ccccc21,104182.0,,1,"InChI=1S/C17H19N/c1-18-17-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)17/h2-10,14,17-18H,11-12H2,1H3/t14-,17-/m0/s1",-1.0,R13|R27|R30|,testing,,281,13
+B3DB_classification_3297,chembl146332,"(1s,3s)-3-(3,4-dichlorophenyl)-n-methyl-2,3-dihydro-1h-inden-1-amine",CN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,20055336.0,,1,"InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16-/m0/s1",-1.0,R13|R27|R30|,testing,,281,13
+B3DB_classification_3444,unii-x7yc41b666,"(4s)-4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinoline",COc1ccc2c(c1)CN(C)C[C@H]2c1ccc(Cl)c(Cl)c1,23872188.0,,1,"InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3/t15-/m0/s1",-1.0,R13|R27|R30|,testing,,281,13
+B3DB_classification_4490,chembl296602,"3-(3,4-dichlorophenyl)-n-methyl-2,3-dihydro-1h-inden-1-amine",CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21,3703.0,,1,"InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3",-1.0,R19|R27|,testing,,281,13
+B3DB_classification_4860,tametraline,"(1r,4s)-n-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine",CN[C@@H]1CC[C@@H](c2ccccc2)c2ccccc21,163308.0,,1,"InChI=1S/C17H19N/c1-18-17-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)17/h2-10,14,17-18H,11-12H2,1H3/t14-,17+/m0/s1",,R6|R24|,testing,,281,13
+B3DB_classification_6435,rac-trans-sertraline,"(1r,4s)-4-(3,4-dichlorophenyl)-n-methyl-1,2,3,4-tetrahydronaphthalen-1-amine",CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,9882979.0,,1,"InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1",,R24|,testing,,281,13
+B3DB_classification_6437,tocris-1588,"(1r,3r)-3-(3,4-dichlorophenyl)-n-methyl-2,3-dihydro-1h-inden-1-amine",CN[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,6604886.0,,1,"InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16-/m1/s1",,R24|,testing,,281,13
+B3DB_classification_6525,unii-lkz81zc6tn,"(4r)-4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinoline",COc1ccc2c(c1)CN(C)C[C@@H]2c1ccc(Cl)c(Cl)c1,23757306.0,,1,"InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3/t15-/m1/s1",,R24|,testing,,281,13
+B3DB_classification_1058,,,CC(C)c1ccc(SCCCC2CCN2C)cc1,,1.7,1,"InChI=1S/C16H25NS/c1-13(2)14-6-8-16(9-7-14)18-12-4-5-15-10-11-17(15)3/h6-9,13,15H,4-5,10-12H2,1-3H3",,R47|,testing,,282,1
+B3DB_classification_1064,hexapropymate,(1-prop-2-ynylcyclohexyl) carbamate,C#CCC1(OC(N)=O)CCCCC1,9661.0,,1,"InChI=1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)",-1.0,R1|R13|R19|R6|R24|R27|R27|R30|R30|,testing,,283,1
+B3DB_classification_1068,rasagiline,"(1r)-n-prop-2-ynyl-2,3-dihydro-1h-inden-1-amine",C#CCN[C@@H]1CCc2ccccc21,3052776.0,,1,"InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1",-1.0,R1|R6|R27|R30|,testing,,284,6
+B3DB_classification_2628,185517-74-2,"(1s)-n-prop-2-ynyl-2,3-dihydro-1h-inden-1-amine",C#CCN[C@H]1CCc2ccccc21,5289310.0,,1,"InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m0/s1",-1.0,R13|,testing,,284,6
+B3DB_classification_3663,rasagiline,"2-[[(1s)-2,3-dihydro-1h-inden-1-yl]amino]acetonitrile",N#CCN[C@H]1CCc2ccccc21,93043694.0,,1,"InChI=1S/C11H12N2/c12-7-8-13-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,13H,5-6,8H2/t11-/m0/s1",-1.0,R13|R27|R30|,testing,,284,6
+B3DB_classification_4612,schembl2465734,"2-(2,3-dihydro-1h-inden-1-ylamino)acetonitrile",N#CCNC1CCc2ccccc21,18627836.0,,1,"InChI=1S/C11H12N2/c12-7-8-13-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,13H,5-6,8H2",-1.0,R19|R27|,testing,,284,6
+B3DB_classification_5572,1875-50-9,"n-prop-2-ynyl-2,3-dihydro-1h-inden-1-amine",C#CCNC1CCc2ccccc21,122316.0,,1,"InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2",,R23|R37|,testing,,284,6
+B3DB_classification_6689,cc-279,"2-[[(1r)-2,3-dihydro-1h-inden-1-yl]amino]acetonitrile",N#CCN[C@@H]1CCc2ccccc21,44236413.0,,1,"InChI=1S/C11H12N2/c12-7-8-13-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,13H,5-6,8H2/t11-/m1/s1",,R24|,testing,,284,6
+B3DB_classification_1079,1-(2-ethylcrotonoyl)urea,(e)-n-carbamoyl-2-ethylbut-2-enamide,C/C=C(\CC)C(=O)NC(N)=O,5354486.0,,1,"InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)/b5-3+",-1.0,R1|R13|R24|R27|R30|,testing,,285,3
+B3DB_classification_2635,ectylurea,(z)-n-carbamoyl-2-ethylbut-2-enamide,C/C=C(/CC)C(=O)NC(N)=O,5895404.0,,1,"InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)/b5-3-",-1.0,R13|R6|R27|R30|,testing,,285,3
+B3DB_classification_4322,ectylurea,n-carbamoyl-2-ethylbut-2-enamide,CC=C(CC)C(=O)NC(N)=O,7214.0,,1,"InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)",-1.0,R19|R27|,testing,,285,3
+B3DB_classification_1080,crotetamide,"2-[[(e)-but-2-enoyl]-ethylamino]-n,n-dimethylbutanamide",C/C=C/C(=O)N(CC)C(CC)C(=O)N(C)C,5368010.0,,1,"InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+",-1.0,R1|R6|R27|R30|,testing,,286,9
+B3DB_classification_1081,cropropamide,"2-[[(e)-but-2-enoyl]-propylamino]-n,n-dimethylbutanamide",C/C=C/C(=O)N(CCC)C(CC)C(=O)N(C)C,5369258.0,,1,"InChI=1S/C13H24N2O2/c1-6-9-12(16)15(10-7-2)11(8-3)13(17)14(4)5/h6,9,11H,7-8,10H2,1-5H3/b9-6+",-1.0,R1|R6|R27|R30|,testing,,286,9
+B3DB_classification_2636,(s)-crotetamide,"(2s)-2-[[(e)-but-2-enoyl]-ethylamino]-n,n-dimethylbutanamide",C/C=C/C(=O)N(CC)[C@@H](CC)C(=O)N(C)C,76956972.0,,1,"InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+/t10-/m0/s1",-1.0,R13|R24|,testing,,286,9
+B3DB_classification_2637,unii-8z6r6e061v,"(2s)-2-[[(e)-but-2-enoyl]-propylamino]-n,n-dimethylbutanamide",C/C=C/C(=O)N(CCC)[C@@H](CC)C(=O)N(C)C,76969122.0,,1,"InChI=1S/C13H24N2O2/c1-6-9-12(16)15(10-7-2)11(8-3)13(17)14(4)5/h6,9,11H,7-8,10H2,1-5H3/b9-6+/t11-/m0/s1",-1.0,R13|,testing,,286,9
+B3DB_classification_4323,crotetamide,"2-[but-2-enoyl(ethyl)amino]-n,n-dimethylbutanamide",CC=CC(=O)N(CC)C(CC)C(=O)N(C)C,71217.0,,1,"InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3",-1.0,R19|R27|,testing,,286,9
+B3DB_classification_4324,cropropamide,"2-[but-2-enoyl(propyl)amino]-n,n-dimethylbutanamide",CC=CC(=O)N(CCC)C(CC)C(=O)N(C)C,19064.0,,1,"InChI=1S/C13H24N2O2/c1-6-9-12(16)15(10-7-2)11(8-3)13(17)14(4)5/h6,9,11H,7-8,10H2,1-5H3",-1.0,R19|R27|,testing,,286,9
+B3DB_classification_5977,unii-9lyo5fuo7p,"(2r)-2-[[(e)-but-2-enoyl]-propylamino]-n,n-dimethylbutanamide",C/C=C/C(=O)N(CCC)[C@H](CC)C(=O)N(C)C,76969123.0,,1,"InChI=1S/C13H24N2O2/c1-6-9-12(16)15(10-7-2)11(8-3)13(17)14(4)5/h6,9,11H,7-8,10H2,1-5H3/b9-6+/t11-/m1/s1",,R24|,testing,,286,9
+B3DB_classification_7047,crotetamide,,CC=CC(=O)N(CC)[C@H](CC)C(=O)N(C)C,,,1,"InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/t10-/m1/s1",,R27|R30|,testing,,286,9
+B3DB_classification_7048,cropropamide,,CC=CC(=O)N(CCC)[C@@H](CC)C(=O)N(C)C,,,1,"InChI=1S/C13H24N2O2/c1-6-9-12(16)15(10-7-2)11(8-3)13(17)14(4)5/h6,9,11H,7-8,10H2,1-5H3/t11-/m0/s1",,R27|R30|,testing,,286,9
+B3DB_classification_1083,efrotomycin,"2-[2,3-dihydroxy-4-[3-hydroxy-5-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,5-dimethyl-6-[(1e,3e)-penta-1,3-dienyl]oxan-2-yl]-n-[(2e,4e)-7-[3,4-dihydroxy-5-[(1e,3e,5e)-7-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]butanamide",C/C=C/C=C/C1OC(O)(C(CC)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C2OC(/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)C(O)C2O)C(O)C(OC2OC(C)C(OC3OC(C)C(OC)C(O)C3OC)C(OC)C2O)C1(C)C,135434844.0,,0,"InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,62,64-68,71H,16,29H2,1-14H3,(H,60,69)/b17-15+,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+",-1.0,R1|R27|R30|,testing,,287,5
+B3DB_classification_4327,efrotomycin,"2-[2,3-dihydroxy-4-[3-hydroxy-5-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,5-dimethyl-6-penta-1,3-dienyloxan-2-yl]-n-[7-[3,4-dihydroxy-5-[7-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]butanamide",CC=CC=CC1OC(O)(C(CC)C(=O)NCC=CC=C(C)C(OC)C(C)C2OC(C=CC=CC=C(C)C(=O)c3c(O)ccn(C)c3=O)C(O)C2O)C(O)C(OC2OC(C)C(OC3OC(C)C(OC)C(O)C3OC)C(OC)C2O)C1(C)C,139597309.0,,0,"InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,62,64-68,71H,16,29H2,1-14H3,(H,60,69)",-1.0,R19|R27|,testing,,287,5
+B3DB_classification_4683,efrotomycin,"(2s)-2-[(2r,3r,4r,6s)-2,3-dihydroxy-4-[(2s,3r,4s,5r,6r)-3-hydroxy-5-[(2s,3r,4r,5r,6s)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,5-dimethyl-6-[(1e,3z)-penta-1,3-dienyl]oxan-2-yl]-n-[(2e,4e,6s,7r)-7-[(3s,4r,5r)-3,4-dihydroxy-5-[(1e,3e,5e)-7-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]butanamide",C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)C2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3OC)[C@@H](OC)[C@H]2O)C1(C)C,135514757.0,,0,"InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,62,64-68,71H,16,29H2,1-14H3,(H,60,69)/b17-15-,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+/t33-,34+,35-,36-,38-,39+,42+,43+,44-,45-,46-,47?,48+,49-,50+,51-,52-,53+,56+,57+,59-/m1/s1",,R6|,testing,,287,5
+B3DB_classification_5978,,,C/C=C/C=C/[C@H]1O[C@@](O)([C@@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H]2O[C@@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@H](O[C@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3OC)[C@@H](OC)[C@@H]2O)C1(C)C,,,0,"InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,62,64-68,71H,16,29H2,1-14H3,(H,60,69)/b17-15+,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+/t33-,34+,35-,36+,38+,39-,42-,43+,44-,45+,46-,47-,48+,49+,50+,51+,52-,53-,56-,57-,59+/m1/s1",,R24|,testing,,287,5
+B3DB_classification_6839,efrotomycin,,C/C=C/C=C[C@@H]1O[C@](O)([C@@H](CC)C(=O)NC/C=C/C=C(/C)[C@@H](OC)[C@H](C)[C@H]2O[C@@H](C=C/C=C/C=C(/C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](C)[C@@H](O[C@H]3O[C@H](C)[C@@H](OC)[C@H](O)[C@H]3OC)[C@@H](OC)[C@@H]2O)C1(C)C,,,0,"InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,62,64-68,71H,16,29H2,1-14H3,(H,60,69)/b17-15+,20-18+,23-22+,26-21?,27-19?,31-24-,32-25-/t33-,34+,35+,36-,38-,39-,42-,43-,44-,45-,46+,47+,48+,49+,50-,51+,52-,53-,56+,57+,59+/m0/s1",,R27|R30|,testing,,287,5
+B3DB_classification_1086,indeloxazine,2-(3h-inden-4-yloxymethyl)morpholine,C1=Cc2cccc(OCC3CNCCO3)c2C1,3704.0,,1,"InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|R37|,testing,,288,23
+B3DB_classification_1658,viloxazine,2-[(2-ethoxyphenoxy)methyl]morpholine,CCOc1ccccc1OCC1CNCCO1,5666.0,,1,"InChI=1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|,testing,,288,23
+B3DB_classification_1659,reboxetine,(2s)-2-[(s)-(2-ethoxyphenoxy)-phenylmethyl]morpholine,CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1,65856.0,,1,"InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1",-1.0,R1|R13|R27|R30|R37|,testing,,288,23
+B3DB_classification_1840,dabelotine,"2-[(1-methyl-3,4-dihydro-2h-quinolin-8-yl)oxymethyl]morpholine",CN1CCCc2cccc(OCC3CNCCO3)c21,177949.0,,1,"InChI=1S/C15H22N2O2/c1-17-8-3-5-12-4-2-6-14(15(12)17)19-11-13-10-16-7-9-18-13/h2,4,6,13,16H,3,5,7-11H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,288,23
+B3DB_classification_2084,mephenoxalone,"5-[(2-methoxyphenoxy)methyl]-1,3-oxazolidin-2-one",COc1ccccc1OCC1CNC(=O)O1,6257.0,,1,"InChI=1S/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,288,23
+B3DB_classification_2177,metaxalone,"5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one",Cc1cc(C)cc(OCC2CNC(=O)O2)c1,15459.0,,1,"InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)",-1.0,R1|R19|R6|R14|R15|R23|R27|R27|R30|,testing,,288,23
+B3DB_classification_2582,teniloxazine,(z)-but-2-enedioic acid;2-[[2-(thiophen-2-ylmethyl)phenoxy]methyl]morpholine,c1csc(Cc2ccccc2OCC2CNCCO2)c1,119114.0,,1,"InChI=1S/C16H19NO2S/c1-2-6-16(19-12-14-11-17-7-8-18-14)13(4-1)10-15-5-3-9-20-15/h1-6,9,14,17H,7-8,10-12H2",-1.0,R1|R19|R6|R27|R27|R30|,testing,,288,23
+B3DB_classification_2643,(2s)-2-(1h-inden-4-yloxymethyl)morpholine,(2s)-2-(1h-inden-4-yloxymethyl)morpholine,C1=Cc2c(cccc2OC[C@@H]2CNCCO2)C1,92966960.0,,1,"InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-2,4-6,12,15H,3,7-10H2/t12-/m0/s1",-1.0,R13|,testing,,288,23
+B3DB_classification_3112,(s)-viloxazine,(2s)-2-[(2-ethoxyphenoxy)methyl]morpholine,CCOc1ccccc1OC[C@@H]1CNCCO1,12226598.0,,1,"InChI=1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3/t11-/m0/s1",-1.0,R13|,testing,,288,23
+B3DB_classification_3229,"dabelotine, (s)-","(2s)-2-[(1-methyl-3,4-dihydro-2h-quinolin-8-yl)oxymethyl]morpholine",CN1CCCc2cccc(OC[C@@H]3CNCCO3)c21,132959.0,,1,"InChI=1S/C15H22N2O2/c1-17-8-3-5-12-4-2-6-14(15(12)17)19-11-13-10-16-7-9-18-13/h2,4,6,13,16H,3,5,7-11H2,1H3/t13-/m0/s1",-1.0,R13|,testing,,288,23
+B3DB_classification_3478,zinc452,"(5s)-5-[(2-methoxyphenoxy)methyl]-1,3-oxazolidin-2-one",COc1ccccc1OC[C@@H]1CNC(=O)O1,76972535.0,,1,"InChI=1S/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13)/t8-/m0/s1",-1.0,R13|,testing,,288,23
+B3DB_classification_3600,schembl519404,"(5s)-5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one",Cc1cc(C)cc(OC[C@@H]2CNC(=O)O2)c1,28125517.0,,1,"InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)/t11-/m0/s1",-1.0,R13|R24|,testing,,288,23
+B3DB_classification_3822,(s)-teniloxazine,(2s)-2-[[2-(thiophen-2-ylmethyl)phenoxy]methyl]morpholine,c1csc(Cc2ccccc2OC[C@@H]2CNCCO2)c1,11608975.0,,1,"InChI=1S/C16H19NO2S/c1-2-6-16(19-12-14-11-17-7-8-18-14)13(4-1)10-15-5-3-9-20-15/h1-6,9,14,17H,7-8,10-12H2/t14-/m0/s1",-1.0,R13|R24|R27|R30|,testing,,288,23
+B3DB_classification_4427,reboxetine,2-[(2-ethoxyphenoxy)-phenylmethyl]morpholine,CCOc1ccccc1OC(c1ccccc1)C1CNCCO1,3022645.0,,1,"InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3",-1.0,R19|R6|R14|R23|R27|,testing,,288,23
+B3DB_classification_5981,(2r)-2-(3h-inden-4-yloxymethyl)morpholine,(2r)-2-(3h-inden-4-yloxymethyl)morpholine,C1=Cc2cccc(OC[C@H]3CNCCO3)c2C1,67212739.0,,1,"InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2/t12-/m1/s1",,R24|,testing,,288,23
+B3DB_classification_6281,(r)-viloxazine,(2r)-2-[(2-ethoxyphenoxy)methyl]morpholine,CCOc1ccccc1OC[C@H]1CNCCO1,12226596.0,,1,"InChI=1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3/t11-/m1/s1",,R24|R27|R30|,testing,,288,23
+B3DB_classification_6282,reboxetine,(2r)-2-[(s)-(2-ethoxyphenoxy)-phenylmethyl]morpholine,CCOc1ccccc1O[C@@H](c1ccccc1)[C@H]1CNCCO1,5311403.0,,1,"InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19+/m1/s1",,R24|R27|R30|,testing,,288,23
+B3DB_classification_6386,"dabelotine, (r)-","(2r)-2-[(1-methyl-3,4-dihydro-2h-quinolin-8-yl)oxymethyl]morpholine",CN1CCCc2cccc(OC[C@H]3CNCCO3)c21,6336171.0,,1,"InChI=1S/C15H22N2O2/c1-17-8-3-5-12-4-2-6-14(15(12)17)19-11-13-10-16-7-9-18-13/h2,4,6,13,16H,3,5,7-11H2,1H3/t13-/m1/s1",,R24|R27|R30|,testing,,288,23
+B3DB_classification_6548,mephenoxalone,"(5r)-5-[(2-methoxyphenoxy)methyl]-1,3-oxazolidin-2-one",COc1ccccc1OC[C@H]1CNC(=O)O1,76972536.0,,1,"InChI=1S/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13)/t8-/m1/s1",,R24|R27|R30|,testing,,288,23
+B3DB_classification_6842,zinc9710,(2s)-2-(3h-inden-4-yloxymethyl)morpholine,C1=Cc2cccc(OC[C@@H]3CNCCO3)c2C1,72941597.0,,1,"InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2/t12-/m0/s1",,R27|R30|,testing,,288,23
+B3DB_classification_7186,(3r)-3-[(2-ethoxyphenoxy)methyl]morpholine,(3r)-3-[(2-ethoxyphenoxy)methyl]morpholine,CCOc1ccccc1OC[C@H]1COCCN1,95453132.0,,1,"InChI=1S/C13H19NO3/c1-2-16-12-5-3-4-6-13(12)17-10-11-9-15-8-7-14-11/h3-6,11,14H,2,7-10H2,1H3/t11-/m1/s1",,R27|,testing,,288,23
+B3DB_classification_7575,metaxalone,"(5r)-5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one",Cc1cc(C)cc(OC[C@H]2CNC(=O)O2)c1,25271694.0,,1,"InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)/t11-/m1/s1",,R27|R30|,testing,,288,23
+B3DB_classification_7729,reboxetine,(2r)-2-[(r)-(2-ethoxyphenoxy)-phenylmethyl]morpholine,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,127151.0,,1,"InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1",,R34|,testing,,288,23
+B3DB_classification_1110,thialbarbital,"5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione",C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O,3032306.0,,1,"InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,289,3
+B3DB_classification_2665,thialbarbital,"5-[(1s)-cyclohex-2-en-1-yl]-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione",C=CCC1([C@@H]2C=CCCC2)C(=O)NC(=S)NC1=O,76958939.0,,1,"InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18)/t9-/m1/s1",-1.0,R13|R27|R30|,testing,,289,3
+B3DB_classification_5995,unii-env72c33qd component pxlvrfqebvnjoh-vifpvbqesa-n,"5-[(1r)-cyclohex-2-en-1-yl]-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione",C=CCC1([C@H]2C=CCCC2)C(=O)NC(=S)NC1=O,76958938.0,,1,"InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18)/t9-/m0/s1",,R24|,testing,,289,3
+B3DB_classification_1115,albutoin,5-(2-methylpropyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one,C=CCN1C(=O)C(CC(C)C)NC1=S,3032361.0,,1,"InChI=1S/C10H16N2OS/c1-4-5-12-9(13)8(6-7(2)3)11-10(12)14/h4,7-8H,1,5-6H2,2-3H3,(H,11,14)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,290,3
+B3DB_classification_2667,"albutoin, (s)-",(5s)-5-(2-methylpropyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one,C=CCN1C(=O)[C@H](CC(C)C)NC1=S,801221.0,,1,"InChI=1S/C10H16N2OS/c1-4-5-12-9(13)8(6-7(2)3)11-10(12)14/h4,7-8H,1,5-6H2,2-3H3,(H,11,14)/t8-/m0/s1",-1.0,R13|R24|,testing,,290,3
+B3DB_classification_6855,albutoin,(5r)-5-(2-methylpropyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one,C=CCN1C(=O)[C@@H](CC(C)C)NC1=S,667418.0,,1,"InChI=1S/C10H16N2OS/c1-4-5-12-9(13)8(6-7(2)3)11-10(12)14/h4,7-8H,1,5-6H2,2-3H3,(H,11,14)/t8-/m1/s1",,R27|R30|,testing,,290,3
+B3DB_classification_1116,allomethadione,"5-methyl-3-prop-2-enyl-1,3-oxazolidine-2,4-dione",C=CCN1C(=O)OC(C)C1=O,10683.0,,1,"InChI=1S/C7H9NO3/c1-3-4-8-6(9)5(2)11-7(8)10/h3,5H,1,4H2,2H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,291,3
+B3DB_classification_2666,(s)-allomethadione,"(5s)-5-methyl-3-prop-2-enyl-1,3-oxazolidine-2,4-dione",C=CCN1C(=O)O[C@@H](C)C1=O,76956768.0,,1,"InChI=1S/C7H9NO3/c1-3-4-8-6(9)5(2)11-7(8)10/h3,5H,1,4H2,2H3/t5-/m0/s1",-1.0,R13|,testing,,291,3
+B3DB_classification_5996,(r)-allomethadione,"(5r)-5-methyl-3-prop-2-enyl-1,3-oxazolidine-2,4-dione",C=CCN1C(=O)O[C@H](C)C1=O,76956769.0,,1,"InChI=1S/C7H9NO3/c1-3-4-8-6(9)5(2)11-7(8)10/h3,5H,1,4H2,2H3/t5-/m1/s1",,R24|R27|R30|,testing,,291,3
+B3DB_classification_1126,tacrolimus,"(1r,9s,12s,13r,14s,17r,18e,21s,23s,24r,25s,27r)-1,14-dihydroxy-12-[(e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,445643.0,,0,"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1",-1.0,R1|R7|R15|R27|R30|,testing,,292,6
+B3DB_classification_2679,,,C=CC[C@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H]2OC(O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@H]3CC[C@H](O)[C@@H](OC)C3)[C@@H](C)[C@@H](O)CC1=O)[C@@H](C)C[C@@H]2OC,,,0,"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28-,29-,30+,31-,32-,33-,34-,36-,37-,38-,39+,40-,44?/m0/s1",-1.0,R13|,testing,,292,6
+B3DB_classification_4118,tacrolimus,"1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,5372.0,,0,"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3",-1.0,R19|R14|R27|,testing,,292,6
+B3DB_classification_4692,tacrolimus,"(1r,9s,12s,13r,14s,17r,21s,23s,24r,25s,27r)-1,14-dihydroxy-12-[(e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",C=CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,23581796.0,,0,"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19?,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1",,R6|,testing,,292,6
+B3DB_classification_6005,,,C=CC[C@@H]1/C=C(/C)C[C@@H](C)C[C@H](OC)[C@@H]2O[C@](O)(C(=O)C(=O)N3CCCC[C@@H]3C(=O)O[C@H](/C(C)=C/[C@H]3CC[C@H](O)[C@@H](OC)C3)[C@@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC,,,0,"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28-,29+,30-,31-,32-,33+,34-,36+,37+,38+,39-,40+,44+/m1/s1",,R24|,testing,,292,6
+B3DB_classification_6863,tacrolimus,,C=CC[C@@H]1C=C(C)C[C@@H](C)C[C@@H](OC)[C@@H]2O[C@](O)(C(=O)C(=O)N3CCCC[C@@H]3C(=O)O[C@H](C(C)=C[C@@H]3CC[C@H](O)[C@@H](OC)C3)[C@@H](C)[C@@H](O)CC1=O)[C@@H](C)C[C@H]2OC,,,0,"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/t26-,28+,29+,30+,31-,32-,33+,34+,36+,37-,38-,39-,40+,44+/m1/s1",,R27|R30|,testing,,292,6
+B3DB_classification_1134,cetocycline,"(1r,4ar,12as)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-12,12a-dihydro-1h-tetracene-2,5-dione",CC(=O)C1=C(O)[C@@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@H]2[C@@H](N)C1=O,71402.0,,0,"InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-26,28,30H,6,23H2,1-3H3/t12-,16+,22+/m0/s1",-1.0,R1|R6|R27|R30|,testing,,293,6
+B3DB_classification_2633,,,C/C(O)=C1/C(=O)[C@@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)C2(O)C1=O,,,0,"InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,24-26,30H,6,23H2,1-3H3/b13-9+/t12-,16-,22?/m0/s1",-1.0,R13|,testing,,293,6
+B3DB_classification_2634,,,C/C(O)=C1\C(=O)[C@@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)C2(O)C1=O,,,0,"InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,24-26,30H,6,23H2,1-3H3/b13-9-/t12-,16-,22?/m0/s1",-1.0,R13|,testing,,293,6
+B3DB_classification_4138,cetocycline,"3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-12,12a-dihydro-1h-tetracene-2,5-dione",CC(=O)C1=C(O)C2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)CC2C(N)C1=O,415845.0,,0,"InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-26,28,30H,6,23H2,1-3H3",-1.0,R19|R27|,testing,,293,6
+B3DB_classification_6011,zinc40163494,"(1s,4as,12as)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-12,12a-dihydro-1h-tetracene-2,5-dione",CC(=O)C1=C(O)[C@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@H]2[C@H](N)C1=O,93535517.0,,0,"InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-26,28,30H,6,23H2,1-3H3/t12-,16-,22-/m0/s1",,R24|,testing,,293,6
+B3DB_classification_6877,cetocycline,,CC(=O)C1=C(O)[C@H](N)[C@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@@]2(O)C1=O,,,0,"InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-27,30H,6,23H2,1-3H3/t12-,16-,22+/m1/s1",,R27|R30|,testing,,293,6
+B3DB_classification_1146,aceglutamide,2-acetamido-5-amino-5-oxopentanoic acid,CC(=O)NC(CCC(N)=O)C(=O)O,25561.0,,1,"InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)",-1.0,R1|R19|R27|R27|R30|,testing,,294,8
+B3DB_classification_1149,bisorcic,"(2s)-2,5-diacetamidopentanoic acid",CC(=O)NCCC[C@H](NC(C)=O)C(=O)O,65977.0,,1,"InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t8-/m0/s1",-1.0,R1|R13|R24|R27|R30|,testing,,294,8
+B3DB_classification_2708,aceglutamide,(2s)-2-acetamido-5-amino-5-oxopentanoic acid,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,182230.0,,1,"InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1",-1.0,R13|R6|R27|R30|,testing,,294,8
+B3DB_classification_4155,schembl2109666,"2,5-diacetamidopentanoic acid",CC(=O)NCCCC(NC(C)=O)C(=O)O,10398396.0,,1,"InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)",-1.0,R19|R6|R27|,testing,,294,8
+B3DB_classification_5089,acetylcysteine,2-acetamido-3-sulfanylpropanoic acid,CC(=O)NC(CS)C(=O)O,581.0,,0,"InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)",,R14|,testing,,294,8
+B3DB_classification_5448,acetylcysteine,(2r)-2-acetamido-3-sulfanylpropanoic acid,CC(=O)N[C@@H](CS)C(=O)O,12035.0,,0,"InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1",,R15|,testing,,294,8
+B3DB_classification_6015,n-acetyl-d-glutamine,(2r)-2-acetamido-5-amino-5-oxopentanoic acid,CC(=O)N[C@H](CCC(N)=O)C(=O)O,444019.0,,1,"InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m1/s1",,R24|,testing,,294,8
+B3DB_classification_6882,bisorcic,"(2r)-2,5-diacetamidopentanoic acid",CC(=O)NCCC[C@@H](NC(C)=O)C(=O)O,92215527.0,,1,"InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t8-/m1/s1",,R27|R30|,testing,,294,8
+B3DB_classification_1150,aloracetam,"n-[2-(3-formyl-2,5-dimethylpyrrol-1-yl)ethyl]acetamide",CC(=O)NCCn1c(C)cc(C=O)c1C,178134.0,,1,"InChI=1S/C11H16N2O2/c1-8-6-11(7-14)9(2)13(8)5-4-12-10(3)15/h6-7H,4-5H2,1-3H3,(H,12,15)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,295,1
+B3DB_classification_1152,sodiumamidotrizoate,"sodium;3,5-diacetamido-2,4,6-triiodobenzoate",CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,2140.0,,0,"InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)",-1.0,R1|R13|R23|R27|R27|R30|,testing,,296,2
+B3DB_classification_5610,diatrizoate,"3,5-diacetamido-2,4-diiodobenzoic acid",CC(=O)Nc1cc(C(=O)O)c(I)c(NC(C)=O)c1I,15788110.0,,0,"InChI=1S/C11H10I2N2O4/c1-4(16)14-7-3-6(11(18)19)8(12)10(9(7)13)15-5(2)17/h3H,1-2H3,(H,14,16)(H,15,17)(H,18,19)",,R23|,testing,,296,2
+B3DB_classification_1158,sedecamycin,"[(3e,5e,9e,11e)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanoylamino)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl] acetate",CC(=O)OC1/C=C/C(C)=C/CC(O)/C=C/C(C)=C/C(NC(=O)C(C)=O)C2(C)C(=O)OC(C1)C(C)C2=O,5382567.0,,0,"InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8+,12-9+,15-7+,16-13+",-1.0,R1|R27|R30|,testing,,297,6
+B3DB_classification_2752,,,CC(=O)O[C@@H]1/C=C/C(C)=C/C[C@H](O)/C=C/C(C)=C/[C@H](NC(=O)C(C)=O)C2(C)C(=O)O[C@@H](C1)[C@H](C)C2=O,,,0,"InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8+,12-9+,15-7+,16-13+/t17-,20-,21+,22-,23-,27?/m0/s1",-1.0,R13|,testing,,297,6
+B3DB_classification_4160,ctk7j8195,"[7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanoylamino)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl] acetate",CC(=O)OC1C=CC(C)=CCC(O)C=CC(C)=CC(NC(=O)C(C)=O)C2(C)C(=O)OC(C1)C(C)C2=O,71378.0,,0,"InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)",-1.0,R19|R27|,testing,,297,6
+B3DB_classification_4720,sedecamycin,,CC(=O)O[C@@H]1C=CC(C)=CC[C@H](O)C=CC(C)=C[C@@H](NC(=O)C(C)=O)[C@]2(C)C(=O)O[C@H](C1)[C@@H](C)C2=O,,,0,"InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/t17-,20+,21-,22-,23-,27+/m1/s1",,R6|,testing,,297,6
+B3DB_classification_6049,,,CC(=O)O[C@@H]1/C=C\C(C)=C/C[C@H](O)/C=C/C(C)=C\[C@@H](NC(=O)C(C)=O)[C@]2(C)C(=O)O[C@H](C1)[C@@H](C)C2=O,,,0,"InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8+,12-9-,15-7-,16-13-/t17-,20+,21-,22-,23-,27+/m1/s1",,R24|,testing,,297,6
+B3DB_classification_6926,sedecamycin,,CC(=O)O[C@H]1C=CC(C)=CC[C@H](O)C=CC(C)=C[C@@H](NC(=O)C(C)=O)[C@]2(C)C(=O)O[C@@H](C1)[C@@H](C)C2=O,,,0,"InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/t17-,20+,21+,22+,23-,27+/m1/s1",,R27|R30|,testing,,297,6
+B3DB_classification_1193,acevaltrate,"[(1s,6s,7r,7as)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate",CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]21CO1,65717.0,,1,"InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1",-1.0,R1|R27|R30|,testing,,298,16
+B3DB_classification_1194,valtrate,"[(1s,6s,7r,7as)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate",CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]21CO1,442436.0,,1,"InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1",-1.0,R1|R6|R27|R30|,testing,,298,16
+B3DB_classification_1200,didrovaltrate,"[(1s,4as,6s,7r,7as)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate",CC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]12CO2,65689.0,,1,"InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1",-1.0,R1|R27|R30|,testing,,298,16
+B3DB_classification_2746,,,CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)(C)OC(C)=O)[C@H]2C1=C[C@H](OC(=O)CC(C)C)C21CO1,,,1,"InChI=1S/C24H32O10/c1-13(2)7-19(27)32-18-8-17-16(10-29-14(3)25)11-30-22(21(17)24(18)12-31-24)33-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24?/m0/s1",-1.0,R13|,testing,,298,16
+B3DB_classification_2747,"[(1s,6s,7as)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate","[(1s,6s,7as)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate",CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)(C)OC(C)=O)C21CO1,3061160.0,,1,"InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24?/m0/s1",-1.0,R13|,testing,,298,16
+B3DB_classification_2748,valepotriate,"[(1s,6s,7as)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate",CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)C21CO1,3033955.0,,1,"InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22?/m0/s1",-1.0,R13|,testing,,298,16
+B3DB_classification_2757,,,CC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2C12CO2,,,1,"InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22?/m1/s1",-1.0,R13|,testing,,298,16
+B3DB_classification_4162,didrovaltrate,"[6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate",CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C12CO2,5218261.0,,1,"InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3",-1.0,R19|R6|R27|,testing,,298,16
+B3DB_classification_4193,acetyloxyvalepotriate,"[4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-acetyloxy-3-methylbutanoate",CC(=O)OCC1=COC(OC(=O)CC(C)(C)OC(C)=O)C2C1=CC(OC(=O)CC(C)C)C21CO1,537263.0,,1,"InChI=1S/C24H32O10/c1-13(2)7-19(27)32-18-8-17-16(10-29-14(3)25)11-30-22(21(17)24(18)12-31-24)33-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3",-1.0,R19|R6|R27|,testing,,298,16
+B3DB_classification_4194,valtrate,"[4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate",CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(OC(=O)CC(C)C)C21CO1,537344.0,,1,"InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3",-1.0,R19|R27|,testing,,298,16
+B3DB_classification_6045,,,CC(=O)OCC1=CO[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@@]21CO1,,,1,"InChI=1S/C24H32O10/c1-13(2)7-19(27)32-18-8-17-16(10-29-14(3)25)11-30-22(21(17)24(18)12-31-24)33-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22+,24-/m0/s1",,R24|,testing,,298,16
+B3DB_classification_6046,"[(1r,6r,7r,7ar)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate","[(1r,6r,7r,7ar)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate",CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@]21CO1,124566782.0,,1,"InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22-/m1/s1",,R24|,testing,,298,16
+B3DB_classification_6050,zinc263584296,"[(1s,4as,6r,7r,7ar)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate",CC(=O)O[C@@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@]12CO2,125121599.0,,1,"InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17-,20+,21+,22-/m1/s1",,R24|,testing,,298,16
+B3DB_classification_6912,acevaltrate,,CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)(C)OC(C)=O)[C@@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]21CO1,,,1,"InChI=1S/C24H32O10/c1-13(2)7-19(27)32-18-8-17-16(10-29-14(3)25)11-30-22(21(17)24(18)12-31-24)33-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21-,22-,24+/m0/s1",,R27|R30|,testing,,298,16
+B3DB_classification_6913,valtrate,,CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@@]21CO1,,,1,"InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20-,21-,22+/m1/s1",,R27|R30|,testing,,298,16
+B3DB_classification_6917,didrovaltrate,,CC(=O)O[C@@H]1C[C@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@]12CO2,,,1,"InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20+,21-,22-/m0/s1",,R27|R30|,testing,,298,16
+B3DB_classification_1201,fusidic acid,"(2z)-2-[(3r,4s,5s,8s,9s,10s,11r,13r,14s,16s)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid",CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,3000226.0,,0,"InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1",-1.0,R1|R27|R30|,testing,,299,9
+B3DB_classification_2711,,,CC(=O)OC1CC2(C)[C@H](C[C@H](O)[C@H]3C4(C)CC[C@H](O)[C@@H](C)[C@@H]4CCC32C)/C1=C(\CCC=C(C)C)C(=O)O,,,0,"InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22+,23-,24-,25?,27-,29?,30?,31?/m0/s1",-1.0,R13|,testing,,299,9
+B3DB_classification_2754,,,CC(=O)O[C@H]1CC2(C)[C@H](C[C@H](O)[C@H]3C4(C)CC[C@H](O)[C@@H](C)[C@@H]4CCC32C)/C1=C(/CCC=C(C)C)C(=O)O,,,0,"InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20+/t18-,21-,22+,23-,24-,25-,27-,29?,30?,31?/m0/s1",-1.0,R13|,testing,,299,9
+B3DB_classification_4161,mfcd00865135,"2-(16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid",CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O,3443.0,,0,"InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)",-1.0,R19|R14|R27|,testing,,299,9
+B3DB_classification_4723,sr-05000001633,"(2e)-2-[(3r,4s,5s,8s,10s,11r,13r,14s,16s)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid",CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)C3[C@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@]32C)/C1=C(/CCC=C(C)C)C(=O)O,3001077.0,,0,"InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20+/t18-,21-,22-,23+,24+,25-,27?,29-,30-,31-/m0/s1",,R6|,testing,,299,9
+B3DB_classification_5616,fusidic acid,"(2e)-2-(16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid",CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)/C1=C(/CCC=C(C)C)C(=O)O,5353638.0,,0,"InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20+",,R23|,testing,,299,9
+B3DB_classification_6053,,,CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@H](O)[C@@H]3[C@]4(C)CC[C@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,,,0,"InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22+,23-,24-,25-,27+,29+,30-,31-/m0/s1",,R24|,testing,,299,9
+B3DB_classification_6918,fusidic-acid,,CC(=O)O[C@@H]1C[C@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@H](C)[C@@H]4CC[C@@]32C)C1=C(CCC=C(C)C)C(=O)O,,,0,"InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/t18-,21+,22+,23-,24-,25-,27+,29+,30+,31-/m1/s1",,R27|R30|,testing,,299,9
+B3DB_classification_6927,,,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@@H]3[C@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@]32C)/C1=C(/CCC=C(C)C)C(=O)O,,,1,"InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20+/t18-,21-,22-,23+,24+,25-,27+,29+,30+,31-/m0/s1",,R27|,testing,,299,9
+B3DB_classification_1232,butaclamol,"(1s,6s,8s)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol",CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1,37459.0,,1,"InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1",-1.0,R1|R6|R27|R30|,testing,,300,20
+B3DB_classification_1274,dexclamol,"(1r,6r,8r)-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol",CC(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1,91267.0,,1,"InChI=1S/C24H29NO/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24/h3-9,16,21-22,26H,10-15H2,1-2H3/t21-,22-,24-/m1/s1",-1.0,R1|R6|R27|R30|,testing,,300,20
+B3DB_classification_1908,ciclopramine,"n-methyl-1-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10(18),11,13-hexaen-15-amine",CNC1CCN2c3ccccc3CCc3cccc1c32,160410.0,,1,"InChI=1S/C18H20N2/c1-19-16-11-12-20-17-8-3-2-5-13(17)9-10-14-6-4-7-15(16)18(14)20/h2-8,16,19H,9-12H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,300,20
+B3DB_classification_1910,metapramine,"n,11-dimethyl-5,6-dihydrobenzo[b][1]benzazepin-5-amine",CNC1Cc2ccccc2N(C)c2ccccc21,65700.0,,1,"InChI=1S/C16H18N2/c1-17-14-11-12-7-3-5-9-15(12)18(2)16-10-6-4-8-13(14)16/h3-10,14,17H,11H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,300,20
+B3DB_classification_2575,taclamine,"3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene",c1ccc2c(c1)CCc1cccc3c1C2CN1CCCCC31,36667.0,,1,"InChI=1S/C21H23N/c1-2-8-17-15(6-1)11-12-16-7-5-9-18-20-10-3-4-13-22(20)14-19(17)21(16)18/h1-2,5-9,19-20H,3-4,10-14H2",-1.0,R1|R19|R6|R27|R27|R30|,testing,,300,20
+B3DB_classification_2771,"(1s,8s)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol","(1s,8s)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol",CC(C)(C)C1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1,123132354.0,,1,"InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25?/m0/s1",-1.0,R13|,testing,,300,20
+B3DB_classification_2803,,,CC(C)C1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1,,,1,"InChI=1S/C24H29NO/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24/h3-9,16,21-22,26H,10-15H2,1-2H3/t21-,22-,24?/m0/s1",-1.0,R13|,testing,,300,20
+B3DB_classification_3294,ciclopramine,"(15s)-n-methyl-1-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10(18),11,13-hexaen-15-amine",CN[C@H]1CCN2c3ccccc3CCc3cccc1c32,67279523.0,,1,"InChI=1S/C18H20N2/c1-19-16-11-12-20-17-8-3-2-5-13(17)9-10-14-6-4-7-15(16)18(14)20/h2-8,16,19H,9-12H2,1H3/t16-/m0/s1",-1.0,R13|R24|R27|R30|,testing,,300,20
+B3DB_classification_3298,zinc4626658,"(5s)-n,11-dimethyl-5,6-dihydrobenzo[b][1]benzazepin-5-amine",CN[C@H]1Cc2ccccc2N(C)c2ccccc21,76959954.0,,1,"InChI=1S/C16H18N2/c1-17-14-11-12-7-3-5-9-15(12)18(2)16-10-6-4-8-13(14)16/h3-10,14,17H,11H2,1-2H3/t14-/m0/s1",-1.0,R13|R24|R27|R30|,testing,,300,20
+B3DB_classification_3714,(s)-praziquantel,"(11bs)-2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1h-pyrazino[2,1-a]isoquinolin-4-one",O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@H]2C1,1917817.0,,1,"InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m1/s1",-1.0,R13|R9|R24|,testing,,300,20
+B3DB_classification_3820,taclamine [inn],"(1s,8s)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene",c1ccc2c(c1)CCc1cccc3c1[C@H]2CN1CCCC[C@@H]31,76968506.0,,1,"InChI=1S/C21H23N/c1-2-8-17-15(6-1)11-12-16-7-5-9-18-20-10-3-4-13-22(20)14-19(17)21(16)18/h1-2,5-9,19-20H,3-4,10-14H2/t19-,20-/m0/s1",-1.0,R13|,testing,,300,20
+B3DB_classification_4201,butaclamol,"6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol",CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1,1224.0,,1,"InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3",-1.0,R19|R27|,testing,,300,20
+B3DB_classification_4210,34071-19-7,"6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol",CC(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1,3082387.0,,1,"InChI=1S/C24H29NO/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24/h3-9,16,21-22,26H,10-15H2,1-2H3",-1.0,R19|R27|,testing,,300,20
+B3DB_classification_6082,butaclamol,"(1r,6r,8r)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol",CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1,37461.0,,1,"InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1",,R24|,testing,,300,20
+B3DB_classification_6109,"(1r,6s,8s)-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol","(1r,6s,8s)-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol",CC(C)[C@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1,124349271.0,,1,"InChI=1S/C24H29NO/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24/h3-9,16,21-22,26H,10-15H2,1-2H3/t21-,22+,24+/m1/s1",,R24|,testing,,300,20
+B3DB_classification_6794,zinc5934813,"(1r,8r)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene",c1ccc2c(c1)CCc1cccc3c1[C@@H]2CN1CCCC[C@H]31,22800246.0,,1,"InChI=1S/C21H23N/c1-2-8-17-15(6-1)11-12-16-7-5-9-18-20-10-3-4-13-22(20)14-19(17)21(16)18/h1-2,5-9,19-20H,3-4,10-14H2/t19-,20-/m1/s1",,R24|,testing,,300,20
+B3DB_classification_6964,butaclamol,,CC(C)(C)[C@@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1,,,1,"InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22+,25+/m0/s1",,R27|R30|,testing,,300,20
+B3DB_classification_6993,dexclamol,,CC(C)[C@@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1,,,1,"InChI=1S/C24H29NO/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24/h3-9,16,21-22,26H,10-15H2,1-2H3/t21-,22+,24+/m0/s1",,R27|R30|,testing,,300,20
+B3DB_classification_7653,(r)-praziquantel,"(11br)-2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1h-pyrazino[2,1-a]isoquinolin-4-one",O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1,445900.0,,1,"InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m0/s1",,R27|,testing,,300,20
+B3DB_classification_7719,zinc1481926,"(1r,8s)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene",c1ccc2c(c1)CCc1cccc3c1[C@@H]2CN1CCCC[C@@H]31,124300824.0,,1,"InChI=1S/C21H23N/c1-2-8-17-15(6-1)11-12-16-7-5-9-18-20-10-3-4-13-22(20)14-19(17)21(16)18/h1-2,5-9,19-20H,3-4,10-14H2/t19-,20+/m1/s1",,R27|R30|,testing,,300,20
+B3DB_classification_1248,zafuleptine,7-[(4-fluorophenyl)methylamino]-8-methylnonanoic acid,CC(C)C(CCCCCC(=O)O)NCc1ccc(F)cc1,68789.0,,1,"InChI=1S/C17H26FNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19H,3-7,12H2,1-2H3,(H,20,21)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,301,3
+B3DB_classification_2825,(s)-7-(4-fluorobenzylamino)-8-methylnonanoic acid,(7s)-7-[(4-fluorophenyl)methylamino]-8-methylnonanoic acid,CC(C)[C@H](CCCCCC(=O)O)NCc1ccc(F)cc1,76957764.0,,1,"InChI=1S/C17H26FNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19H,3-7,12H2,1-2H3,(H,20,21)/t16-/m0/s1",-1.0,R13|R24|,testing,,301,3
+B3DB_classification_6991,(r)-7-(4-fluorobenzylamino)-8-methylnonanoic acid,(7r)-7-[(4-fluorophenyl)methylamino]-8-methylnonanoic acid,CC(C)[C@@H](CCCCCC(=O)O)NCc1ccc(F)cc1,76957765.0,,1,"InChI=1S/C17H26FNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19H,3-7,12H2,1-2H3,(H,20,21)/t16-/m1/s1",,R27|R30|,testing,,301,3
+B3DB_classification_1249,cimepanol,1-cyclohexyl-2-methylpropan-1-ol,CC(C)C(O)C1CCCCC1,65765.0,,1,"InChI=1S/C10H20O/c1-8(2)10(11)9-6-4-3-5-7-9/h8-11H,3-7H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,302,2
+B3DB_classification_2828,unii-m40on86qx2,(1s)-1-cyclohexyl-2-methylpropan-1-ol,CC(C)[C@H](O)C1CCCCC1,53466230.0,,1,"InChI=1S/C10H20O/c1-8(2)10(11)9-6-4-3-5-7-9/h8-11H,3-7H2,1-2H3/t10-/m0/s1",-1.0,R13|R24|R27|R30|,testing,,302,2
+B3DB_classification_1250,promoxolane,"[2,2-di(propan-2-yl)-1,3-dioxolan-4-yl]methanol",CC(C)C1(C(C)C)OCC(CO)O1,10105.0,,1,"InChI=1S/C10H20O3/c1-7(2)10(8(3)4)12-6-9(5-11)13-10/h7-9,11H,5-6H2,1-4H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,303,3
+B3DB_classification_2802,zinc665,"[(4s)-2,2-di(propan-2-yl)-1,3-dioxolan-4-yl]methanol",CC(C)C1(C(C)C)OC[C@H](CO)O1,76958093.0,,1,"InChI=1S/C10H20O3/c1-7(2)10(8(3)4)12-6-9(5-11)13-10/h7-9,11H,5-6H2,1-4H3/t9-/m0/s1",-1.0,R13|,testing,,303,3
+B3DB_classification_6094,promoxolane,"[(4r)-2,2-di(propan-2-yl)-1,3-dioxolan-4-yl]methanol",CC(C)C1(C(C)C)OC[C@@H](CO)O1,11159776.0,,1,"InChI=1S/C10H20O3/c1-7(2)10(8(3)4)12-6-9(5-11)13-10/h7-9,11H,5-6H2,1-4H3/t9-/m1/s1",,R24|R27|R30|,testing,,303,3
+B3DB_classification_1251,valinomycin,"(3s,6s,9r,12r,15s,18s,21r,24r,27s,30s,36r)-6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nona(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone",CC(C)C1NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC1=O,441139.0,,0,"InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36?,37-,38-,39-,40+,41+,42+/m0/s1",-1.0,R1|R27|R30|,testing,,304,5
+B3DB_classification_4319,valinomycin,,CC1COC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C)COC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC1=O,,,0,"InChI=1S/C52H86N6O18/c1-22(2)34-47(65)71-21-30(16)42(60)54-37(25(7)8)50(68)74-33(19)45(63)57-39(27(11)12)52(70)76-40(28(13)14)46(64)58-38(26(9)10)51(69)75-32(18)44(62)56-35(23(3)4)48(66)72-20-29(15)41(59)53-36(24(5)6)49(67)73-31(17)43(61)55-34/h22-40H,20-21H2,1-19H3,(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H,57,63)(H,58,64)",-1.0,R19|R27|,testing,,304,5
+B3DB_classification_4778,valinomycin,"6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nona(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone",CC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC1=O,5649.0,,0,"InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)",,R6|,testing,,304,5
+B3DB_classification_6107,,,CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)COC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)COC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)OC1=O,,,0,"InChI=1S/C52H86N6O18/c1-22(2)34-47(65)71-21-30(16)42(60)54-37(25(7)8)50(68)74-33(19)45(63)57-39(27(11)12)52(70)76-40(28(13)14)46(64)58-38(26(9)10)51(69)75-32(18)44(62)56-35(23(3)4)48(66)72-20-29(15)41(59)53-36(24(5)6)49(67)73-31(17)43(61)55-34/h22-40H,20-21H2,1-19H3,(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H,57,63)(H,58,64)/t29-,30-,31+,32-,33+,34+,35+,36-,37+,38-,39+,40+/m0/s1",,R24|,testing,,304,5
+B3DB_classification_6992,valinomycin,,CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)COC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)COC1=O,,,0,"InChI=1S/C52H86N6O18/c1-22(2)34-47(65)71-21-30(16)42(60)54-37(25(7)8)50(68)74-33(19)45(63)57-39(27(11)12)52(70)76-40(28(13)14)46(64)58-38(26(9)10)51(69)75-32(18)44(62)56-35(23(3)4)48(66)72-20-29(15)41(59)53-36(24(5)6)49(67)73-31(17)43(61)55-34/h22-40H,20-21H2,1-19H3,(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H,57,63)(H,58,64)/t29-,30-,31+,32+,33+,34-,35+,36+,37+,38+,39+,40+/m1/s1",,R27|R30|,testing,,304,5
+B3DB_classification_1252,sibutramine,"1-[1-(4-chlorophenyl)cyclobutyl]-n,n,3-trimethylbutan-1-amine",CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,5210.0,,1,"InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3",-1.0,R1|R19|R6|R14|R15|R23|R27|R27|R30|,testing,,305,3
+B3DB_classification_2809,(s)-sibutramine,"(1s)-1-[1-(4-chlorophenyl)cyclobutyl]-n,n,3-trimethylbutan-1-amine",CC(C)C[C@H](N(C)C)C1(c2ccc(Cl)cc2)CCC1,937011.0,,1,"InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3/t16-/m0/s1",-1.0,R13|R24|,testing,,305,3
+B3DB_classification_6980,sibutramine,"(1r)-1-[1-(4-chlorophenyl)cyclobutyl]-n,n,3-trimethylbutan-1-amine",CC(C)C[C@@H](N(C)C)C1(c2ccc(Cl)cc2)CCC1,667542.0,,1,"InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3/t16-/m1/s1",,R27|R27|R30|,testing,,305,3
+B3DB_classification_1254,gramicidin-s,"9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone",CC(C)CC1NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O,3851247.0,,0,"InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)",-1.0,R1|R19|R27|R27|R30|,testing,,306,8
+B3DB_classification_4364,gramicidin-s-2,"9,27-bis(3-aminopropyl)-3,21-dibenzyl-12-ethyl-6,24-bis(2-methylpropyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone",CCC1NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC1=O,85125502.0,,0,"InChI=1S/C59H90N12O10/c1-8-40-50(72)63-41(23-15-27-60)51(73)65-43(31-35(2)3)53(75)68-46(34-39-21-13-10-14-22-39)59(81)71-30-18-26-48(71)56(78)69-49(37(6)7)57(79)64-42(24-16-28-61)52(74)66-44(32-36(4)5)54(76)67-45(33-38-19-11-9-12-20-38)58(80)70-29-17-25-47(70)55(77)62-40/h9-14,19-22,35-37,40-49H,8,15-18,23-34,60-61H2,1-7H3,(H,62,77)(H,63,72)(H,64,79)(H,65,73)(H,66,74)(H,67,76)(H,68,75)(H,69,78)",-1.0,R19|R27|,testing,,306,8
+B3DB_classification_4745,gramicidin-s,"(3r,6s,9s,12s,15s,21r,24s,27s,30s,33s)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone",CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O,73357.0,,0,"InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1",,R6|,testing,,306,8
+B3DB_classification_4824,92278-12-1,"(3r,6s,9s,12s,15s,21r,24s,27s,30s,33s)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-12-ethyl-6,24-bis(2-methylpropyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone",CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC1=O,10374021.0,,0,"InChI=1S/C59H90N12O10/c1-8-40-50(72)63-41(23-15-27-60)51(73)65-43(31-35(2)3)53(75)68-46(34-39-21-13-10-14-22-39)59(81)71-30-18-26-48(71)56(78)69-49(37(6)7)57(79)64-42(24-16-28-61)52(74)66-44(32-36(4)5)54(76)67-45(33-38-19-11-9-12-20-38)58(80)70-29-17-25-47(70)55(77)62-40/h9-14,19-22,35-37,40-49H,8,15-18,23-34,60-61H2,1-7H3,(H,62,77)(H,63,72)(H,64,79)(H,65,73)(H,66,74)(H,67,76)(H,68,75)(H,69,78)/t40-,41-,42-,43-,44-,45+,46+,47-,48-,49-/m0/s1",,R6|,testing,,306,8
+B3DB_classification_6099,,,CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O,,,0,"InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42+,43-,44+,45-,46-,47-,48+,49-,50-/m0/s1",,R24|,testing,,306,8
+B3DB_classification_6295,,,CC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN)NC1=O,,,0,"InChI=1S/C59H90N12O10/c1-8-40-50(72)63-41(23-15-27-60)51(73)65-43(31-35(2)3)53(75)68-46(34-39-21-13-10-14-22-39)59(81)71-30-18-26-48(71)56(78)69-49(37(6)7)57(79)64-42(24-16-28-61)52(74)66-44(32-36(4)5)54(76)67-45(33-38-19-11-9-12-20-38)58(80)70-29-17-25-47(70)55(77)62-40/h9-14,19-22,35-37,40-49H,8,15-18,23-34,60-61H2,1-7H3,(H,62,77)(H,63,72)(H,64,79)(H,65,73)(H,66,74)(H,67,76)(H,68,75)(H,69,78)/t40-,41-,42+,43+,44-,45+,46+,47+,48-,49-/m0/s1",,R24|,testing,,306,8
+B3DB_classification_6983,gramicidin-s,,CC(C)C[C@H]1NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O,,,0,"InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43-,44-,45-,46-,47-,48-,49+,50+/m1/s1",,R27|R30|,testing,,306,8
+B3DB_classification_7229,gramicidin-s-2,,CC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCN)NC1=O,,,0,"InChI=1S/C59H90N12O10/c1-8-40-50(72)63-41(23-15-27-60)51(73)65-43(31-35(2)3)53(75)68-46(34-39-21-13-10-14-22-39)59(81)71-30-18-26-48(71)56(78)69-49(37(6)7)57(79)64-42(24-16-28-61)52(74)66-44(32-36(4)5)54(76)67-45(33-38-19-11-9-12-20-38)58(80)70-29-17-25-47(70)55(77)62-40/h9-14,19-22,35-37,40-49H,8,15-18,23-34,60-61H2,1-7H3,(H,62,77)(H,63,72)(H,64,79)(H,65,73)(H,66,74)(H,67,76)(H,68,75)(H,69,78)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49+/m1/s1",,R27|R30|,testing,,306,8
+B3DB_classification_1255,pagoclone,"2-(7-chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxohexyl)-3h-isoindol-1-one",CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1,131664.0,,1,"InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3",-1.0,R1|R19|R27|R27|R30|,testing,,307,13
+B3DB_classification_1424,suproclone,"[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2h-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-propanoylpiperazine-1-carboxylate",CCC(=O)N1CCN(C(=O)OC2C3=C(SCCS3)C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1,53696.0,,1,"InChI=1S/C22H22ClN5O4S2/c1-2-16(29)26-7-9-27(10-8-26)22(31)32-21-18-17(33-11-12-34-18)20(30)28(21)15-6-4-13-3-5-14(23)24-19(13)25-15/h3-6,21H,2,7-12H2,1H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,testing,,307,13
+B3DB_classification_1843,suriclone,"[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2h-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-methylpiperazine-1-carboxylate",CN1CCN(C(=O)OC2C3=C(SCCS3)C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1,40903.0,,1,"InChI=1S/C20H20ClN5O3S2/c1-24-6-8-25(9-7-24)20(28)29-19-16-15(30-10-11-31-16)18(27)26(19)14-5-3-12-2-4-13(21)22-17(12)23-14/h2-5,19H,6-11H2,1H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,testing,,307,13
+B3DB_classification_2361,pazinaclone,"2-(7-chloro-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-3h-isoindol-1-one",O=C(CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2,59743.0,,1,"InChI=1S/C25H23ClN4O4/c26-20-7-5-16-6-8-21(28-23(16)27-20)30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1-8,19H,9-15H2",-1.0,R1|R19|R6|R27|R27|R30|,testing,,307,13
+B3DB_classification_2804,ci-1043,"(3s)-2-(7-chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxohexyl)-3h-isoindol-1-one",CC(C)CCC(=O)C[C@H]1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1,25273635.0,,1,"InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3/t19-/m0/s1",-1.0,R13|R24|,testing,,307,13
+B3DB_classification_3231,"eszopiclone, lunesta","[(7s)-6-(5-chloropyridin-2-yl)-5-oxo-7h-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate",CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,969472.0,,1,"InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1",-1.0,R13|R26|,testing,,307,13
+B3DB_classification_3719,(s)-pazinaclone,"(3s)-2-(7-chloro-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-3h-isoindol-1-one",O=C(C[C@H]1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2,9891270.0,,1,"InChI=1S/C25H23ClN4O4/c26-20-7-5-16-6-8-21(28-23(16)27-20)30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1-8,19H,9-15H2/t19-/m0/s1",-1.0,R13|,testing,,307,13
+B3DB_classification_4742,pagoclone,"(3r)-2-(7-chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxohexyl)-3h-isoindol-1-one",CC(C)CCC(=O)C[C@@H]1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1,9801538.0,,1,"InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3/t19-/m1/s1",,R6|R27|R30|,testing,,307,13
+B3DB_classification_6169,zinc1481925,"[(7s)-6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2h-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-propanoylpiperazine-1-carboxylate",CCC(=O)N1CCN(C(=O)O[C@H]2C3=C(SCCS3)C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1,76961637.0,,1,"InChI=1S/C22H22ClN5O4S2/c1-2-16(29)26-7-9-27(10-8-26)22(31)32-21-18-17(33-11-12-34-18)20(30)28(21)15-6-4-13-3-5-14(23)24-19(13)25-15/h3-6,21H,2,7-12H2,1H3/t21-/m0/s1",,R24|,testing,,307,13
+B3DB_classification_6387,zinc31983000,"[(7r)-6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2h-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-methylpiperazine-1-carboxylate",CN1CCN(C(=O)O[C@@H]2C3=C(SCCS3)C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1,76959326.0,,1,"InChI=1S/C20H20ClN5O3S2/c1-24-6-8-25(9-7-24)20(28)29-19-16-15(30-10-11-31-16)18(27)26(19)14-5-3-12-2-4-13(21)22-17(12)23-14/h2-5,19H,6-11H2,1H3/t19-/m1/s1",,R24|R27|R30|,testing,,307,13
+B3DB_classification_6388,zopiclone,"[(7r)-6-(5-chloropyridin-2-yl)-5-oxo-7h-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate",CN1CCN(C(=O)O[C@@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,941731.0,,1,"InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m1/s1",,R24|R27|R27|R30|,testing,,307,13
+B3DB_classification_6731,pazinaclone,"(3r)-2-(7-chloro-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-3h-isoindol-1-one",O=C(C[C@@H]1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2,76957562.0,,1,"InChI=1S/C25H23ClN4O4/c26-20-7-5-16-6-8-21(28-23(16)27-20)30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1-8,19H,9-15H2/t19-/m1/s1",,R24|R27|R30|,testing,,307,13
+B3DB_classification_7053,suproclone,"[(7r)-6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2h-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-propanoylpiperazine-1-carboxylate",CCC(=O)N1CCN(C(=O)O[C@@H]2C3=C(SCCS3)C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1,76961636.0,,1,"InChI=1S/C22H22ClN5O4S2/c1-2-16(29)26-7-9-27(10-8-26)22(31)32-21-18-17(33-11-12-34-18)20(30)28(21)15-6-4-13-3-5-14(23)24-19(13)25-15/h3-6,21H,2,7-12H2,1H3/t21-/m1/s1",,R27|R30|,testing,,307,13
+B3DB_classification_1256,pentamoxane,"n-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylbutan-1-amine",CC(C)CCNCC1COc2ccccc2O1,3083868.0,,1,"InChI=1S/C14H21NO2/c1-11(2)7-8-15-9-12-10-16-13-5-3-4-6-14(13)17-12/h3-6,11-12,15H,7-10H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,308,16
+B3DB_classification_1544,ethomoxane,"n-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine",CCCCNCC1COc2cccc(OCC)c2O1,19127.0,,1,"InChI=1S/C15H23NO3/c1-3-5-9-16-10-12-11-18-14-8-6-7-13(17-4-2)15(14)19-12/h6-8,12,16H,3-5,9-11H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,308,16
+B3DB_classification_1545,butamoxane,"n-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine",CCCCNCC1COc2ccccc2O1,20504.0,,1,"InChI=1S/C13H19NO2/c1-2-3-8-14-9-11-10-15-12-6-4-5-7-13(12)16-11/h4-7,11,14H,2-3,8-10H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,308,16
+B3DB_classification_1559,alnespirone,"hydron;8-[4-[(5-methoxy-3,4-dihydro-2h-chromen-3-yl)-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;chloride",CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1,121852.0,,1,"InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3",-1.0,R1|R27|R30|,testing,,308,16
+B3DB_classification_2436,binospirone,"8-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione",O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1,60769.0,,1,"InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2",-1.0,R1|R19|R6|R27|R27|R30|,testing,,308,16
+B3DB_classification_2805,zinc20137760,"n-[[(3s)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutan-1-amine",CC(C)CCNC[C@H]1COc2ccccc2O1,28667067.0,,1,"InChI=1S/C14H21NO2/c1-11(2)7-8-15-9-12-10-16-13-5-3-4-6-14(13)17-12/h3-6,11-12,15H,7-10H2,1-2H3/t12-/m0/s1",-1.0,R13|R27|R30|,testing,,308,16
+B3DB_classification_3025,ethomoxane,"n-[[(3s)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butan-1-amine",CCCCNC[C@H]1COc2cccc(OCC)c2O1,76959585.0,,1,"InChI=1S/C15H23NO3/c1-3-5-9-16-10-12-11-18-14-8-6-7-13(17-4-2)15(14)19-12/h6-8,12,16H,3-5,9-11H2,1-2H3/t12-/m0/s1",-1.0,R13|R27|R30|,testing,,308,16
+B3DB_classification_3026,butamoxane,"n-[[(3s)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butan-1-amine",CCCCNC[C@H]1COc2ccccc2O1,40541300.0,,1,"InChI=1S/C13H19NO2/c1-2-3-8-14-9-11-10-15-12-6-4-5-7-13(12)16-11/h4-7,11,14H,2-3,8-10H2,1H3/t11-/m0/s1",-1.0,R13|R24|R27|R30|,testing,,308,16
+B3DB_classification_3035,alnespirone,"8-[4-[[(3s)-5-methoxy-3,4-dihydro-2h-chromen-3-yl]-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione",CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(OC)c2C1,178132.0,,1,"InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3/t20-/m0/s1",-1.0,R13|R6|,testing,,308,16
+B3DB_classification_3473,alnespirone,"8-[4-[3-[(3s)-5-methoxy-3,4-dihydro-2h-chromen-3-yl]propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione",COc1cccc2c1C[C@H](CCCNCCCCN1C(=O)CC3(CCCC3)CC1=O)CO2,69889526.0,,1,"InChI=1S/C26H38N2O4/c1-31-22-9-6-10-23-21(22)16-20(19-32-23)8-7-14-27-13-4-5-15-28-24(29)17-26(18-25(28)30)11-2-3-12-26/h6,9-10,20,27H,2-5,7-8,11-19H2,1H3/t20-/m0/s1",-1.0,R13|R24|R27|R30|,testing,,308,16
+B3DB_classification_3738,binospirone,"8-[2-[[(3s)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione",O=C1CC2(CCCC2)CC(=O)N1CCNC[C@H]1COc2ccccc2O1,6604719.0,,1,"InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2/t15-/m0/s1",-1.0,R13|R27|R30|,testing,,308,16
+B3DB_classification_4578,alnespirone,"8-[4-[3-(5-methoxy-3,4-dihydro-2h-chromen-3-yl)propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione",COc1cccc2c1CC(CCCNCCCCN1C(=O)CC3(CCCC3)CC1=O)CO2,69889524.0,,1,"InChI=1S/C26H38N2O4/c1-31-22-9-6-10-23-21(22)16-20(19-32-23)8-7-14-27-13-4-5-15-28-24(29)17-26(18-25(28)30)11-2-3-12-26/h6,9-10,20,27H,2-5,7-8,11-19H2,1H3",-1.0,R19|R27|,testing,,308,16
+B3DB_classification_6095,zinc4214115,"n-[[(3r)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutan-1-amine",CC(C)CCNC[C@@H]1COc2ccccc2O1,40479673.0,,1,"InChI=1S/C14H21NO2/c1-11(2)7-8-15-9-12-10-16-13-5-3-4-6-14(13)17-12/h3-6,11-12,15H,7-10H2,1-2H3/t12-/m1/s1",,R24|,testing,,308,16
+B3DB_classification_6217,zinc4213170,"n-[[(3r)-5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butan-1-amine",CCCCNC[C@@H]1COc2cccc(OCC)c2O1,76959587.0,,1,"InChI=1S/C15H23NO3/c1-3-5-9-16-10-12-11-18-14-8-6-7-13(17-4-2)15(14)19-12/h6-8,12,16H,3-5,9-11H2,1-2H3/t12-/m1/s1",,R24|,testing,,308,16
+B3DB_classification_6740,unii-x10241g2na,"8-[2-[[(3r)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]ethyl]-8-azaspiro[4.5]decane-7,9-dione",O=C1CC2(CCCC2)CC(=O)N1CCNC[C@@H]1COc2ccccc2O1,10321744.0,,1,"InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2/t15-/m1/s1",,R24|,testing,,308,16
+B3DB_classification_7621,zinc4213470,"2-[[(3r)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]guanidine",NC(N)=NC[C@@H]1COc2ccccc2O1,40479665.0,,1,"InChI=1S/C10H13N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6H2,(H4,11,12,13)/t7-/m1/s1",,R27|,testing,,308,16
+B3DB_classification_1262,oxaflozane,4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]morpholine,CC(C)N1CCOC(c2ccc(C(F)(F)F)cc2)C1,71915.0,,1,"InChI=1S/C14H18F3NO/c1-10(2)18-7-8-19-13(9-18)11-3-5-12(6-4-11)14(15,16)17/h3-6,10,13H,7-9H2,1-2H3",-1.0,R1|R27|R30|,testing,,309,5
+B3DB_classification_2815,,,CC(C)N1CCO[C@@H](c2ccc(C(F)(F)F)cc2)C1,,,1,"InChI=1S/C14H18F3NO/c1-10(2)18-7-8-19-13(9-18)11-3-5-12(6-4-11)14(15,16)17/h3-6,10,13H,7-9H2,1-2H3/t13-/m1/s1",-1.0,R13|,testing,,309,5
+B3DB_classification_2816,(s)-oxaflozane,(2s)-4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]morpholine,CC(C)N1CCO[C@@H](c2cccc(C(F)(F)F)c2)C1,72710768.0,,1,"InChI=1S/C14H18F3NO/c1-10(2)18-6-7-19-13(9-18)11-4-3-5-12(8-11)14(15,16)17/h3-5,8,10,13H,6-7,9H2,1-2H3/t13-/m1/s1",-1.0,R13|,testing,,309,5
+B3DB_classification_4213,oxaflozane,4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]morpholine,CC(C)N1CCOC(c2cccc(C(F)(F)F)c2)C1,432824.0,,1,"InChI=1S/C14H18F3NO/c1-10(2)18-6-7-19-13(9-18)11-4-3-5-12(8-11)14(15,16)17/h3-5,8,10,13H,6-7,9H2,1-2H3",-1.0,R19|R6|R27|,testing,,309,5
+B3DB_classification_6103,(r)-oxaflozane,(2r)-4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]morpholine,CC(C)N1CCO[C@H](c2cccc(C(F)(F)F)c2)C1,76967875.0,,1,"InChI=1S/C14H18F3NO/c1-10(2)18-6-7-19-13(9-18)11-4-3-5-12(8-11)14(15,16)17/h3-5,8,10,13H,6-7,9H2,1-2H3/t13-/m0/s1",,R24|R27|R30|,testing,,309,5
+B3DB_classification_1263,clofazimine,"n,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine",CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,2794.0,,0,"InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3",-1.0,R1|R13|R19|R19|R28|R6|R9|R14|R23|R27|R27|R27|R30|R30|R36|,testing,,310,1
+B3DB_classification_1268,taltrimide,"2-(1,3-dioxoisoindol-2-yl)-n-propan-2-ylethanesulfonamide",CC(C)NS(=O)(=O)CCN1C(=O)c2ccccc2C1=O,71248.0,,1,"InChI=1S/C13H16N2O4S/c1-9(2)14-20(18,19)8-7-15-12(16)10-5-3-4-6-11(10)13(15)17/h3-6,9,14H,7-8H2,1-2H3",-1.0,R1|R7|R13|R19|R6|R24|R27|R27|R27|R29|R30|R30|,testing,,311,1
+B3DB_classification_1269,zinc1150,"(2s,3s)-2-(3,4-dichlorophenyl)-3-(propan-2-ylamino)bicyclo[2.2.2]octan-2-ol",CC(C)N[C@H]1C2CCC(CC2)[C@]1(O)c1ccc(Cl)c(Cl)c1,50538.0,,1,"InChI=1S/C17H23Cl2NO/c1-10(2)20-16-11-3-5-12(6-4-11)17(16,21)13-7-8-14(18)15(19)9-13/h7-12,16,20-21H,3-6H2,1-2H3/t11?,12?,16-,17-/m0/s1",-1.0,R1|R27|R30|,testing,,312,4
+B3DB_classification_2817,schembl6707709,"2-(3,4-dichlorophenyl)-3-(propan-2-ylamino)bicyclo[2.2.2]octan-2-ol",CC(C)NC1C2CCC(CC2)C1(O)c1ccc(Cl)c(Cl)c1,299379.0,,1,"InChI=1S/C17H23Cl2NO/c1-10(2)20-16-11-3-5-12(6-4-11)17(16,21)13-7-8-14(18)15(19)9-13/h7-12,16,20-21H,3-6H2,1-2H3",-1.0,R13|R19|R27|,testing,,312,4
+B3DB_classification_4747,cilobamine,"(2r,3r)-2-(3,4-dichlorophenyl)-3-(propan-2-ylamino)bicyclo[2.2.2]octan-2-ol",CC(C)N[C@@H]1C2CCC(CC2)[C@@]1(O)c1ccc(Cl)c(Cl)c1,10381819.0,,1,"InChI=1S/C17H23Cl2NO/c1-10(2)20-16-11-3-5-12(6-4-11)17(16,21)13-7-8-14(18)15(19)9-13/h7-12,16,20-21H,3-6H2,1-2H3/t11?,12?,16-,17-/m1/s1",,R6|,testing,,312,4
+B3DB_classification_6104,zinc1693020,"(2r,3s)-2-(3,4-dichlorophenyl)-3-(propan-2-ylamino)bicyclo[2.2.2]octan-2-ol",CC(C)N[C@H]1C2CCC(CC2)[C@@]1(O)c1ccc(Cl)c(Cl)c1,13530421.0,,1,"InChI=1S/C17H23Cl2NO/c1-10(2)20-16-11-3-5-12(6-4-11)17(16,21)13-7-8-14(18)15(19)9-13/h7-12,16,20-21H,3-6H2,1-2H3/t11?,12?,16-,17+/m0/s1",,R24|R27|R30|,testing,,312,4
+B3DB_classification_1282,panadiplon,"3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-propan-2-ylimidazo[1,5-a]quinoxalin-4-one",CC(C)n1c(=O)c2c(-c3noc(C4CC4)n3)ncn2c2ccccc21,3033821.0,,1,"InChI=1S/C18H17N5O2/c1-10(2)23-13-6-4-3-5-12(13)22-9-19-14(15(22)18(23)24)16-20-17(25-21-16)11-7-8-11/h3-6,9-11H,7-8H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,313,1
+B3DB_classification_1285,chloralodol,"2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentan-2-ol",CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl,19094.0,,1,"InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,314,6
+B3DB_classification_2520,petrichloral,"2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxyethoxy)-2,2-bis[(2,2,2-trichloro-1-hydroxyethoxy)methyl]propoxy]ethanol",OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,6519.0,,1,"InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2",-1.0,R1|R19|R6|R27|R27|R30|,testing,,314,6
+B3DB_classification_3491,chlorhexadol (chloralodol),"(4s)-2-methyl-4-[(1s)-2,2,2-trichloro-1-hydroxyethoxy]pentan-2-ol",C[C@@H](CC(C)(C)O)O[C@H](O)C(Cl)(Cl)Cl,40467115.0,,1,"InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3/t5-,6-/m0/s1",-1.0,R13|R27|R30|,testing,,314,6
+B3DB_classification_3804,unii-u49lid4uyj component okackalpxhbema-xamccfcmsa-n,"(1s)-2,2,2-trichloro-1-[3-[(1s)-2,2,2-trichloro-1-hydroxyethoxy]-2,2-bis[[(1s)-2,2,2-trichloro-1-hydroxyethoxy]methyl]propoxy]ethanol",O[C@@H](OCC(CO[C@H](O)C(Cl)(Cl)Cl)(CO[C@H](O)C(Cl)(Cl)Cl)CO[C@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,76961026.0,,1,"InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2/t5-,6-,7-,8-/m0/s1",-1.0,R13|R27|R30|,testing,,314,6
+B3DB_classification_6604,unii-w8rd4n93r2 component qvfwzncvpcjqop-ritpcoansa-n,"(4r)-2-methyl-4-[(1s)-2,2,2-trichloro-1-hydroxyethoxy]pentan-2-ol",C[C@H](CC(C)(C)O)O[C@H](O)C(Cl)(Cl)Cl,40467116.0,,1,"InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3/t5-,6+/m1/s1",,R24|,testing,,314,6
+B3DB_classification_6777,unii-u49lid4uyj component okackalpxhbema-odanahcnsa-n,"(1r)-2,2,2-trichloro-1-[3-[(1r)-2,2,2-trichloro-1-hydroxyethoxy]-2,2-bis[[(1s)-2,2,2-trichloro-1-hydroxyethoxy]methyl]propoxy]ethanol",O[C@H](OCC(CO[C@@H](O)C(Cl)(Cl)Cl)(CO[C@H](O)C(Cl)(Cl)Cl)CO[C@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,76961029.0,,1,"InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2/t5-,6-,7+,8+",,R24|,testing,,314,6
+B3DB_classification_1296,dextromoramide (levomoramide and racemoramide),"3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one",CC(CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1,9648.0,,1,"InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3",-1.0,R1|R13|R19|R6|R14|R23|R27|R27|R30|,testing,,315,3
+B3DB_classification_3536,dextromoramide,"(3s)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one",C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1,92943.0,,1,"InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m1/s1",-1.0,R13|R6|R24|R27|,testing,,315,3
+B3DB_classification_4920,dextromoramide (levomoramide and racemoramide),"(3r)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one",C[C@@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1,10453145.0,,1,"InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m0/s1",,R6|R27|R30|,testing,,315,3
+B3DB_classification_1312,mesocarb,n-phenyl-n'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate,CC(Cc1ccccc1)[n+]1cc(NC(=O)Nc2ccccc2)on1,71933.0,,1,"InChI=1S/C18H18N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H-,19,20,21,23)/p+1",-1.0,R1|R6|R27|R30|,testing,,316,3
+B3DB_classification_2831,,,CC(Cc1ccccc1)N1CC(NC(=O)Nc2ccccc2)[O+]N1,,,1,"InChI=1S/C18H22N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2-11,14,17,21H,12-13H2,1H3,(H2,19,20,23)/q+1",-1.0,R13|,testing,,316,3
+B3DB_classification_6613,,,C[C@H](Cc1ccccc1)N1C=C(NC(=O)Nc2ccccc2)ON1,,,1,"InChI=1S/C18H20N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2-11,13-14,21H,12H2,1H3,(H2,19,20,23)/t14-/m1/s1",,R24|,testing,,316,3
+B3DB_classification_1321,zoniclezole,"5-chloro-3-(1-imidazol-1-ylethyl)-1,2-benzoxazole",CC(c1noc2ccc(Cl)cc12)n1ccnc1,60745.0,,1,"InChI=1S/C12H10ClN3O/c1-8(16-5-4-14-7-16)12-10-6-9(13)2-3-11(10)17-15-12/h2-8H,1H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,317,2
+B3DB_classification_3516,unii-h1c5f0k79e component qmkrartvxmqobw-qmmmgpobsa-n,"5-chloro-3-[(1s)-1-imidazol-1-ylethyl]-1,2-benzoxazole",C[C@@H](c1noc2ccc(Cl)cc12)n1ccnc1,76962334.0,,1,"InChI=1S/C12H10ClN3O/c1-8(16-5-4-14-7-16)12-10-6-9(13)2-3-11(10)17-15-12/h2-8H,1H3/t8-/m0/s1",-1.0,R13|R24|R27|R30|,testing,,317,2
+B3DB_classification_1327,methastyridone,"2,2-dimethyl-5-[(e)-2-phenylethenyl]-1,3-oxazolidin-4-one",CC1(C)NC(=O)C(/C=C/c2ccccc2)O1,6083100.0,,1,"InChI=1S/C13H15NO2/c1-13(2)14-12(15)11(16-13)9-8-10-6-4-3-5-7-10/h3-9,11H,1-2H3,(H,14,15)/b9-8+",-1.0,R1|R27|R30|,testing,,318,6
+B3DB_classification_2841,zinc1678603,"(5s)-2,2-dimethyl-5-[(e)-2-phenylethenyl]-1,3-oxazolidin-4-one",CC1(C)NC(=O)[C@H](/C=C/c2ccccc2)O1,124301152.0,,1,"InChI=1S/C13H15NO2/c1-13(2)14-12(15)11(16-13)9-8-10-6-4-3-5-7-10/h3-9,11H,1-2H3,(H,14,15)/b9-8+/t11-/m0/s1",-1.0,R13|R24|,testing,,318,6
+B3DB_classification_2842,,,CC1(C)NC(=O)[C@H](/C=C\c2ccccc2)O1,,,1,"InChI=1S/C13H15NO2/c1-13(2)14-12(15)11(16-13)9-8-10-6-4-3-5-7-10/h3-9,11H,1-2H3,(H,14,15)/b9-8-/t11-/m0/s1",-1.0,R13|,testing,,318,6
+B3DB_classification_4227,methastyridone,"2,2-dimethyl-5-(2-phenylethenyl)-1,3-oxazolidin-4-one",CC1(C)NC(=O)C(C=Cc2ccccc2)O1,68936.0,,1,"InChI=1S/C13H15NO2/c1-13(2)14-12(15)11(16-13)9-8-10-6-4-3-5-7-10/h3-9,11H,1-2H3,(H,14,15)",-1.0,R19|R27|,testing,,318,6
+B3DB_classification_4751,methastyridone,,CC1(C)NC(=O)C(/C=C\c2ccccc2)O1,,,1,"InChI=1S/C13H15NO2/c1-13(2)14-12(15)11(16-13)9-8-10-6-4-3-5-7-10/h3-9,11H,1-2H3,(H,14,15)/b9-8-",,R6|,testing,,318,6
+B3DB_classification_7000,unii-c1846n9avw component vezxeowxhfhyhc-fboqahmbsa-n,"(5s)-2,2-dimethyl-5-(2-phenylethenyl)-1,3-oxazolidin-4-one",CC1(C)NC(=O)[C@H](C=Cc2ccccc2)O1,76955899.0,,1,"InChI=1S/C13H15NO2/c1-13(2)14-12(15)11(16-13)9-8-10-6-4-3-5-7-10/h3-9,11H,1-2H3,(H,14,15)/t11-/m0/s1",,R27|R30|,testing,,318,6
+B3DB_classification_1328,dimethadione,"5,5-dimethyl-1,3-oxazolidine-2,4-dione",CC1(C)OC(=O)NC1=O,3081.0,,1,"InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,319,2
+B3DB_classification_1329,brofoxine,"6-bromo-4,4-dimethyl-1h-3,1-benzoxazin-2-one",CC1(C)OC(=O)Nc2ccc(Br)cc21,30630.0,,1,"InChI=1S/C10H10BrNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,319,2
+B3DB_classification_1375,memantine,"3,5-dimethyladamantan-1-amine",CC12CC3CC(C)(C1)CC(N)(C3)C2,4054.0,,1,"InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3",-1.0,R1|R13|R19|R6|R14|R27|R27|R30|,testing,,320,3
+B3DB_classification_2312,ornidazole,adamantan-1-amine;hydron;chloride,NC12CC3CC(CC(C3)C1)C2,2130.0,,1,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",-1.0,R1|R7|R13|R13|R19|R19|R28|R6|R9|R14|R24|R26|R27|R27|R27|R27|R27|R29|R30|R30|R34|R36|R36|,testing,,320,3
+B3DB_classification_6597,"(3r,5s)-3,5-dimethyl-1-adamantanamine","(3r,5s)-3,5-dimethyladamantan-1-amine",C[C@]12CC3CC(N)(C1)C[C@@](C)(C3)C2,1263681.0,,1,"InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/t9?,10-,11+,12?",,R24|R27|R30|,testing,,320,3
+B3DB_classification_1377,camphor,"1,7,7-trimethylbicyclo[2.2.1]heptan-2-one",CC12CCC(CC1=O)C2(C)C,2537.0,,1,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3",-1.0,R1|R13|R19|R27|R27|R30|,testing,,321,4
+B3DB_classification_4770,d-camphor,"(1r,4r)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one",CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,159055.0,,1,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1",,R6|,testing,,321,4
+B3DB_classification_6154,(-)-camphor,"(1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one",CC1(C)[C@H]2CC[C@]1(C)C(=O)C2,444294.0,,1,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1",,R24|,testing,,321,4
+B3DB_classification_7041,camphore,"(1r,4s)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one",CC1(C)[C@H]2CC[C@@]1(C)C(=O)C2,230921.0,,1,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m0/s1",,R27|R30|,testing,,321,4
+B3DB_classification_1386,virginiamycin-factor-m1,"(12z,17z,19z)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone",CC1=C/C(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)/C=C\C(=O)NC/C=C\1,,,0,"InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5-,10-9-,18-13-",-1.0,R1|R27|R30|,testing,,322,8
+B3DB_classification_2937,,,CC1=C/[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@@H](C(C)C)[C@@H](C)/C=C\C(=O)NC/C=C\1,,,0,"InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5-,10-9-,18-13-/t19-,20+,26-/m0/s1",-1.0,R13|,testing,,322,8
+B3DB_classification_2941,,,CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@@H](C(C)C)[C@@H](C)/C=C/C(=O)NC\C=C\1,,,0,"InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20+,26-/m0/s1",-1.0,R13|,testing,,322,8
+B3DB_classification_4289,pristinamycin iia,"21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone",CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1,5674.0,,0,"InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)",-1.0,R19|R27|,testing,,322,8
+B3DB_classification_4777,virginiamycin-factor-m1,"(10r,11r,21s)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone",CC1=C[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)C=CC(=O)NCC=C1,443111.0,,0,"InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/t19-,20-,26-/m1/s1",,R6|,testing,,322,8
+B3DB_classification_5727,dalfopristin,"(12z,17z,19z)-6-[2-(diethylamino)ethylsulfonyl]-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone",CCN(CC)CCS(=O)(=O)C1CCN2C(=O)c3coc(n3)CC(=O)CC(O)/C=C(C)\C=C/CNC(=O)/C=C\C(C)C(C(C)C)OC(=O)C12,5353985.0,,0,"InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9-,12-11-,23-18-",,R23|,testing,,322,8
+B3DB_classification_6161,"(10s,11r,12e,17e,19z,21s)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone","(10s,11r,12e,17e,19z,21s)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone",CC1=C/[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1,,,0,"InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13-/t19-,20-,26+/m1/s1",,R24|,testing,,322,8
+B3DB_classification_7044,virginiamycin-factor-m1,,CC1=C[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@@H](C)C=CC(=O)NCC=C1,,,0,"InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/t19-,20+,26+/m0/s1",,R27|R30|,testing,,322,8
+B3DB_classification_1400,naranol,"13,15-dimethyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaen-12-ol",CC1CN(C)CC2Cc3c(ccc4ccccc34)OC12O,31117.0,,1,"InChI=1S/C18H21NO2/c1-12-10-19(2)11-14-9-16-15-6-4-3-5-13(15)7-8-17(16)21-18(12,14)20/h3-8,12,14,20H,9-11H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,323,3
+B3DB_classification_3559,,,C[C@H]1CN(C)C[C@@H]2Cc3c(ccc4ccccc34)OC21O,,,1,"InChI=1S/C18H21NO2/c1-12-10-19(2)11-14-9-16-15-6-4-3-5-13(15)7-8-17(16)21-18(12,14)20/h3-8,12,14,20H,9-11H2,1-2H3/t12-,14-,18?/m0/s1",-1.0,R13|,testing,,323,3
+B3DB_classification_6618,naranol,"(12s,13s,17r)-13,15-dimethyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaen-12-ol",C[C@H]1CN(C)C[C@H]2Cc3c(ccc4ccccc34)O[C@]21O,76957396.0,,1,"InChI=1S/C18H21NO2/c1-12-10-19(2)11-14-9-16-15-6-4-3-5-13(15)7-8-17(16)21-18(12,14)20/h3-8,12,14,20H,9-11H2,1-2H3/t12-,14+,18-/m0/s1",,R24|R27|R30|,testing,,323,3
+B3DB_classification_1403,pristinamycin-ic,"n-[3-[[4-(dimethylamino)phenyl]methyl]-4,12,16-trimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide",CC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2CCCN2C1=O,443310.0,,0,"InChI=1S/C44H52N8O10/c1-25-41(58)51-21-10-13-31(51)42(59)50(5)33(23-27-15-17-29(18-16-27)49(3)4)43(60)52-22-19-30(53)24-32(52)38(55)48-36(28-11-7-6-8-12-28)44(61)62-26(2)35(39(56)46-25)47-40(57)37-34(54)14-9-20-45-37/h6-9,11-12,14-18,20,25-26,31-33,35-36,54H,10,13,19,21-24H2,1-5H3,(H,46,56)(H,47,57)(H,48,55)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,324,12
+B3DB_classification_1488,pristinamycin-ia,"n-[3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide",CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2CCCN2C1=O,14974.0,,0,"InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,324,12
+B3DB_classification_3117,,,CC[C@@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,,,0,"InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31-,32-,33-,34-,36-,37-/m0/s1",-1.0,R13|,testing,,324,12
+B3DB_classification_3118,,,CC[C@@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O,,,0,"InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29-,30?,31-,32-,34-,35-/m0/s1",-1.0,R13|,testing,,324,12
+B3DB_classification_3519,,,C[C@@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,,,0,"InChI=1S/C44H52N8O10/c1-25-41(58)51-21-10-13-31(51)42(59)50(5)33(23-27-15-17-29(18-16-27)49(3)4)43(60)52-22-19-30(53)24-32(52)38(55)48-36(28-11-7-6-8-12-28)44(61)62-26(2)35(39(56)46-25)47-40(57)37-34(54)14-9-20-45-37/h6-9,11-12,14-18,20,25-26,31-33,35-36,54H,10,13,19,21-24H2,1-5H3,(H,46,56)(H,47,57)(H,48,55)/t25-,26-,31-,32-,33-,35-,36-/m0/s1",-1.0,R13|,testing,,324,12
+B3DB_classification_4363,virginiamycin-factor-s1,"n-(3-benzyl-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl)-3-hydroxypyridine-2-carboxamide",CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O,122731.0,,0,"InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)",-1.0,R19|R6|R27|,testing,,324,12
+B3DB_classification_6294,,,CC[C@@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@@H](c2ccccc2)NC(=O)[C@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O,,,0,"InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29-,30+,31+,32-,34-,35+/m0/s1",,R24|,testing,,324,12
+B3DB_classification_6320,,,CC[C@H]1NC(=O)[C@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,,,0,"InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31-,32+,33+,34-,36-,37+/m1/s1",,R24|,testing,,324,12
+B3DB_classification_6637,,,C[C@H]1NC(=O)[C@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,,,0,"InChI=1S/C44H52N8O10/c1-25-41(58)51-21-10-13-31(51)42(59)50(5)33(23-27-15-17-29(18-16-27)49(3)4)43(60)52-22-19-30(53)24-32(52)38(55)48-36(28-11-7-6-8-12-28)44(61)62-26(2)35(39(56)46-25)47-40(57)37-34(54)14-9-20-45-37/h6-9,11-12,14-18,20,25-26,31-33,35-36,54H,10,13,19,21-24H2,1-5H3,(H,46,56)(H,47,57)(H,48,55)/t25-,26-,31+,32+,33-,35-,36+/m1/s1",,R24|,testing,,324,12
+B3DB_classification_7227,mikamycin (pristinamycin-ia),,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@H]2CCCN2C1=O,,,0,"InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31+,32+,33+,34+,36-,37-/m0/s1",,R27|R30|,testing,,324,12
+B3DB_classification_7228,virginiamycin-factor-s1,,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O,,,0,"InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29+,30+,31+,32+,34-,35-/m0/s1",,R27|R30|,testing,,324,12
+B3DB_classification_7472,pristinamycin-ic,,C[C@@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@H]2CCCN2C1=O,,,0,"InChI=1S/C44H52N8O10/c1-25-41(58)51-21-10-13-31(51)42(59)50(5)33(23-27-15-17-29(18-16-27)49(3)4)43(60)52-22-19-30(53)24-32(52)38(55)48-36(28-11-7-6-8-12-28)44(61)62-26(2)35(39(56)46-25)47-40(57)37-34(54)14-9-20-45-37/h6-9,11-12,14-18,20,25-26,31-33,35-36,54H,10,13,19,21-24H2,1-5H3,(H,46,56)(H,47,57)(H,48,55)/t25-,26+,31+,32+,33+,35-,36-/m0/s1",,R27|R30|,testing,,324,12
+B3DB_classification_1406,paraldehyde,"2,4,6-trimethyl-1,3,5-trioxane",CC1OC(C)OC(C)O1,31264.0,,1,"InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,testing,,325,1
+B3DB_classification_1408,proscillaridin a,"5-[(3s,8r,9s,10r,13r,14s,17r)-14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one",CC1OC(O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)C(O)C(O)C1O,222154.0,,0,"InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21-,22+,24?,25?,26?,27?,28-,29+,30-/m0/s1",-1.0,R1|R27|R30|,testing,,326,3
+B3DB_classification_2606,proscillaridin,"5-[(3s,8r,9s,10r,13r,14s,17r)-14-hydroxy-10,13-dimethyl-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one",C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O,5284613.0,,0,"InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1",-1.0,R7|R29|,testing,,326,3
+B3DB_classification_3524,,,C[C@@H]1O[C@H](O[C@@H]2C=C3CC[C@H]4[C@H](CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)[C@@H](O)[C@@H](O)[C@@H]1O,,,0,"InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20?,21-,22-,24+,25-,26-,27+,28?,29?,30?/m0/s1",-1.0,R13|,testing,,326,3
+B3DB_classification_1409,enilospirone,6-(3-chlorophenoxy)-2-methyl-1-oxa-4-azaspiro[4.5]decan-3-one,CC1OC2(CCCCC2Oc2cccc(Cl)c2)NC1=O,68794.0,,1,"InChI=1S/C15H18ClNO3/c1-10-14(18)17-15(20-10)8-3-2-7-13(15)19-12-6-4-5-11(16)9-12/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,17,18)",-1.0,R1|R19|R27|R27|R30|,testing,,327,5
+B3DB_classification_3521,,,C[C@@H]1OC2(CCCC[C@@H]2Oc2cccc(Cl)c2)NC1=O,,,1,"InChI=1S/C15H18ClNO3/c1-10-14(18)17-15(20-10)8-3-2-7-13(15)19-12-6-4-5-11(16)9-12/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,17,18)/t10-,13-,15?/m0/s1",-1.0,R13|,testing,,327,5
+B3DB_classification_4952,enilospirone,"(2r,6r)-6-(3-chlorophenoxy)-2-methyl-1-oxa-4-azaspiro[4.5]decan-3-one",C[C@H]1OC2(CCCC[C@H]2Oc2cccc(Cl)c2)NC1=O,10063117.0,,1,"InChI=1S/C15H18ClNO3/c1-10-14(18)17-15(20-10)8-3-2-7-13(15)19-12-6-4-5-11(16)9-12/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,17,18)/t10-,13-,15?/m1/s1",,R6|,testing,,327,5
+B3DB_classification_6582,unii-wo31v62797 component pshbcuhyclagpz-zbinzkhdsa-n,"(2s,5s,6r)-6-(3-chlorophenoxy)-2-methyl-1-oxa-4-azaspiro[4.5]decan-3-one",C[C@@H]1O[C@]2(CCCC[C@H]2Oc2cccc(Cl)c2)NC1=O,76971068.0,,1,"InChI=1S/C15H18ClNO3/c1-10-14(18)17-15(20-10)8-3-2-7-13(15)19-12-6-4-5-11(16)9-12/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,17,18)/t10-,13+,15-/m0/s1",,R24|,testing,,327,5
+B3DB_classification_7556,enilospirone,"(2r,5r,6r)-6-(3-chlorophenoxy)-2-methyl-1-oxa-4-azaspiro[4.5]decan-3-one",C[C@H]1O[C@@]2(CCCC[C@H]2Oc2cccc(Cl)c2)NC1=O,92976950.0,,1,"InChI=1S/C15H18ClNO3/c1-10-14(18)17-15(20-10)8-3-2-7-13(15)19-12-6-4-5-11(16)9-12/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,17,18)/t10-,13-,15-/m1/s1",,R27|R30|,testing,,327,5
+B3DB_classification_1410,trebenzomine,"n,n,2-trimethyl-3,4-dihydro-2h-chromen-3-amine",CC1Oc2ccccc2CC1N(C)C,32142.0,,1,"InChI=1S/C12H17NO/c1-9-11(13(2)3)8-10-6-4-5-7-12(10)14-9/h4-7,9,11H,8H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,328,3
+B3DB_classification_3527,schembl11400364,"(2s,3s)-n,n,2-trimethyl-3,4-dihydro-2h-chromen-3-amine",C[C@@H]1Oc2ccccc2C[C@@H]1N(C)C,22811078.0,,1,"InChI=1S/C12H17NO/c1-9-11(13(2)3)8-10-6-4-5-7-12(10)14-9/h4-7,9,11H,8H2,1-3H3/t9-,11-/m0/s1",-1.0,R13|R24|,testing,,328,3
+B3DB_classification_7560,zinc2014913,"(2r,3r)-n,n,2-trimethyl-3,4-dihydro-2h-chromen-3-amine",C[C@H]1Oc2ccccc2C[C@H]1N(C)C,76963052.0,,1,"InChI=1S/C12H17NO/c1-9-11(13(2)3)8-10-6-4-5-7-12(10)14-9/h4-7,9,11H,8H2,1-3H3/t9-,11-/m1/s1",,R27|R30|,testing,,328,3
+B3DB_classification_1427,midecamycin,"[(11z,13e)-6-[(2s,3r,4r,5s,6r)-4-(dimethylamino)-3-hydroxy-5-[(2s,4r,5r,6r)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate",CCC(=O)OC1CC(=O)OC(C)C/C=C/C=C\C(O)C(C)CC(CC=O)C(O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)C1OC,6436158.0,,0,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15-/t23?,24?,25-,26-,27?,28?,29?,33+,34-,35-,36-,37?,38?,39-,40+,41-/m1/s1",-1.0,R1|R27|R30|,testing,,329,25
+B3DB_classification_1980,spiramycin,"2-[(11e,13e)-6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde",COC1C(O)CC(=O)OC(C)C/C=C/C=C/C(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,5356392.0,,0,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+",-1.0,R1|R27|R30|,testing,,329,25
+B3DB_classification_2002,josamycin,"[(2s,3s,4r,6s)-6-[(2r,3s,4r,5r,6s)-6-[[(4r,5s,6s,7r,9r,10r,11e,13e,16r)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate",CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,5282165.0,,0,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1",-1.0,R1|R27|R30|,testing,,329,25
+B3DB_classification_2970,,,CCC(=O)O[C@H]1CC(=O)O[C@@H](C)C/C=C/C=C/[C@@H](O)[C@@H](C)C[C@@H](CC=O)[C@H](O[C@@H]2OC(C)[C@@H](O[C@H]3CC(C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@H]1OC,,,0,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25?,26-,27+,28+,29-,33-,34-,35-,36+,37-,38-,39-,40-,41?/m0/s1",-1.0,R13|,testing,,329,25
+B3DB_classification_2971,,,CCC(=O)O[C@H]1CC(=O)O[C@@H](C)C/C=C/C=C\[C@@H](O)[C@@H](C)C[C@@H](CC=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@H]3CC(C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@H]1OC,,,0,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15-/t23-,24-,25-,26-,27+,28+,29-,33-,34-,35-,36+,37-,38-,39-,40-,41?/m0/s1",-1.0,R13|,testing,,329,25
+B3DB_classification_3401,,,CO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@H]3CC(C)(O)[C@@H](O)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)[C@H](O)/C=C/C=C/C[C@H](C)OC(=O)C[C@@H]1O,,,0,"InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/b10-9+,13-11+/t19-,20-,21-,22-,23+,24+,25-,27-,28-,29-,30+,31-,32-,33-,34-,35?/m0/s1",-1.0,R13|,testing,,329,25
+B3DB_classification_3402,,,CO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@H]3CC(C)(O)[C@@H](O)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)[C@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)/C=C/C=C/C[C@H](C)OC(=O)C[C@@H]1O,,,0,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27-,28-,29+,30-,31-,32+,34+,35-,36-,37-,38+,39-,40-,41-,42-,43?/m0/s1",-1.0,R13|,testing,,329,25
+B3DB_classification_3403,,,CO[C@@H]1[C@@H](O[C@@H]2OC(C)[C@@H](O[C@H]3CC(C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)[C@H](O)/C=C/C=C/C[C@H](C)OC(=O)C[C@@H]1OC(C)=O,,,0,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27-,29+,30+,31-,34-,35-,36-,37+,38-,39-,40-,41-,42?/m0/s1",-1.0,R13|,testing,,329,25
+B3DB_classification_4340,midecamycin,"[6-[4-(dimethylamino)-3-hydroxy-5-(4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate",CCC(=O)OC1CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC)C(C)O3)C(N(C)C)C2O)C1OC,5128452.0,,0,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3",-1.0,R19|R27|,testing,,329,25
+B3DB_classification_4514,1392-21-8,"2-[6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde",COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,53394899.0,,0,"InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3",-1.0,R19|R27|,testing,,329,25
+B3DB_classification_4515,spiramycin i,"2-[6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde",COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,5266.0,,0,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3",-1.0,R19|R14|R27|,testing,,329,25
+B3DB_classification_4516,josamycin,"[6-[6-[[4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate",COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,3804.0,,0,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3",-1.0,R19|R27|,testing,,329,25
+B3DB_classification_4783,midecamycin,"[(4r,5s,6s,7r,9r,10r,16r)-6-[(2s,3r,4r,5s,6r)-4-(dimethylamino)-3-hydroxy-5-[(2s,4r,5s,6s)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate",CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,443948.0,,0,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",,R6|,testing,,329,25
+B3DB_classification_4890,kitasamycin,,CO[C@@H]1[C@@H](OC2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,,0,"InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32+,33+,34?,35-/m1/s1",,R6|,testing,,329,25
+B3DB_classification_4891,spiramycin,,CO[C@@H]1[C@@H](OC2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,,0,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34?,35+,36-,37-,38-,39+,40+,41+,42?,43-/m1/s1",,R6|R6|,testing,,329,25
+B3DB_classification_4892,josamycin,"[(2s,3s,4r,6s)-6-[(2r,3s,4r,5r,6s)-6-[[(4r,5s,6s,7r,9r,10r,16r)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate",CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,28107.0,,0,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1",,R6|,testing,,329,25
+B3DB_classification_5291,josamycin,"[6-[6-[[4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl] 3-methylbutanoate",COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(OC(=O)CC(C)C)C(O)C(C)O2)C(N(C)C)C1O,44134787.0,,0,"InChI=1S/C42H69NO15/c1-23(2)19-33(48)58-42(8)22-34(53-27(6)40(42)50)56-37-26(5)54-41(36(49)35(37)43(9)10)57-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-32(47)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3",,R14|,testing,,329,25
+B3DB_classification_6174,,,CCC(=O)O[C@@H]1[C@@H](C)O[C@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@@H](O[C@H]3[C@H](CC=O)C[C@H](C)[C@H](O)/C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@H]2C)C[C@@]1(C)O,,,0,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15-/t23-,24+,25-,26+,27+,28+,29+,33+,34+,35+,36+,37-,38-,39+,40+,41+/m0/s1",,R24|,testing,,329,25
+B3DB_classification_6490,,,CO[C@H]1[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C\C=C\C[C@H](C)OC(=O)C[C@@H]1OC(C)=O,,,0,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14-/t24-,25+,26-,27-,29+,30+,31+,34-,35+,36-,37+,38-,39-,40+,41+,42-/m1/s1",,R24|,testing,,329,25
+B3DB_classification_6491,,,CO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)[C@H](O)/C=C/C=C\C[C@H](C)OC(=O)C[C@H]1O,,,0,"InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/b10-9-,13-11+/t19-,20+,21+,22-,23-,24-,25-,27+,28-,29-,30+,31+,32+,33-,34+,35+/m1/s1",,R24|,testing,,329,25
+B3DB_classification_6503,,,CO[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@@H](C)[C@@H](O[C@@H]2CC[C@@H](N(C)C)[C@H](C)O2)/C=C/C=C/C[C@H](C)OC(=O)C[C@@H]1O,,,0,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25+,26+,27+,28-,29-,30-,31+,32+,34-,35-,36+,37+,38-,39+,40+,41-,42-,43-/m1/s1",,R24|,testing,,329,25
+B3DB_classification_7066,midecamycin,,CCC(=O)O[C@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@@H](CC=O)[C@@H](O[C@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@H]1OC,,,0,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/t23-,24-,25-,26+,27-,28+,29+,33+,34+,35+,36-,37-,38+,39+,40-,41-/m1/s1",,R27|R30|,testing,,329,25
+B3DB_classification_7400,spiramycin,,CO[C@@H]1[C@H](O[C@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](O)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@@H](C)[C@H](O[C@H]2CC[C@@H](N(C)C)[C@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,,0,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26+,27-,28+,29-,30-,31-,32-,34+,35+,36+,37+,38-,39-,40+,41-,42-,43-/m1/s1",,R27|R30|,testing,,329,25
+B3DB_classification_7401,kitasamycin,,CO[C@@H]1[C@H](O[C@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](O)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,,0,"InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/t19-,20-,21-,22+,23-,24+,25-,27+,28+,29+,30-,31-,32+,33-,34-,35-/m1/s1",,R27|R30|,testing,,329,25
+B3DB_classification_7403,josamycin,,CO[C@@H]1[C@H](O[C@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,,0,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24-,25-,26-,27+,29-,30+,31-,34+,35+,36+,37-,38-,39+,40+,41-,42-/m1/s1",,R27|R30|,testing,,329,25
+B3DB_classification_1432,diproleandomycin,"[(3r,6s,7r,8s,12r,13s,14s,15r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-[(2r,4s,5s,6s)-4-methoxy-6-methyl-5-propanoyloxyoxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] propanoate",CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2C(C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(=O)CC)[C@@H](C)C(=O)[C@]3(CO3)CC(C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@H]2C)C[C@@H]1OC,216261.0,,0,"InChI=1S/C41H69NO14/c1-14-30(43)53-35-22(5)26(9)52-39(47)25(8)36(55-32-17-29(48-13)37(27(10)51-32)54-31(44)15-2)23(6)34(20(3)18-41(19-49-41)38(46)24(35)7)56-40-33(45)28(42(11)12)16-21(4)50-40/h20-29,32-37,40,45H,14-19H2,1-13H3/t20?,21-,22+,23-,24-,25?,26-,27+,28+,29+,32+,33-,34+,35+,36+,37+,40+,41-/m1/s1",-1.0,R1|R6|R27|R30|,testing,,330,83
+B3DB_classification_1680,lexithromycin,"(3r,4s,6r,7r,9r,10z,11s,12r,13s,14r)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one",CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)/C(=N/OC)[C@H](C)[C@@H](O)[C@]1(C)O,9570610.0,,0,"InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/b39-28-/t19-,20?,21+,22?,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36-,37?,38-/m1/s1",-1.0,R1|R27|R30|,testing,,330,83
+B3DB_classification_1681,berythromycin,"(3r,4s,6r,7r,9r,11r,12s,13r,14r)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione",CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,10702.0,,0,"InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19?,20+,21+,22?,23-,24?,25?,26-,27?,29+,30?,31+,32?,33-,35?,36-,37?/m1/s1",-1.0,R1|R27|R30|,testing,,330,83
+B3DB_classification_1682,azithromycin,"(2r,3s,4r,5r,8r,10r,11r,13s,14r)-11-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,55185.0,,0,"InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",-1.0,R1|R27|R30|,testing,,330,83
+B3DB_classification_1683,roxithromycin,"(3r,4s,5s,6r,7r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,5480431.0,,0,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",-1.0,R1|R27|R30|,testing,,330,83
+B3DB_classification_1684,erythromycin,"(3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,12560.0,,0,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",-1.0,R1|R15|R27|R30|R34|,testing,,330,83
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+B3DB_classification_3127,,,CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O[C@@H]2CC(C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)C(C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@H](O)C1(C)O,,,0,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22-,23-,24-,25-,26-,27+,29-,30-,31-,32-,33-,35-,36?,37?,38?/m0/s1",-1.0,R13|,testing,,330,83
+B3DB_classification_3396,,,CO[C@H]1C[C@@H](O[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H](C)CC3(CO3)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](C)OC(=O)[C@H]2C)O[C@@H](C)[C@@H]1O,,,0,"InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-,31-,34-,35?/m0/s1",-1.0,R13|,testing,,330,83
+B3DB_classification_3397,,,CO[C@H]1C[C@@H](O[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)C[C@H](N(C)C)[C@@H]3OC(C)=O)[C@@H](C)CC3(CO3)C(=O)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@H](C)OC(=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O,,,0,"InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20-,21-,22-,23-,24-,25-,26-,30-,31-,32+,33-,34-,35-,36-,37-,40-,41?/m0/s1",-1.0,R13|,testing,,330,83
+B3DB_classification_4338,diproleandomycin,"[6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-(4-methoxy-6-methyl-5-propanoyloxyoxan-2-yl)oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] propanoate",CCC(=O)OC1C(C)OC(OC2C(C)C(=O)OC(C)C(C)C(OC(=O)CC)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)CC1OC,23447002.0,,0,"InChI=1S/C41H69NO14/c1-14-30(43)53-35-22(5)26(9)52-39(47)25(8)36(55-32-17-29(48-13)37(27(10)51-32)54-31(44)15-2)23(6)34(20(3)18-41(19-49-41)38(46)24(35)7)56-40-33(45)28(42(11)12)16-21(4)50-40/h20-29,32-37,40,45H,14-19H2,1-13H3",-1.0,R19|R27|,testing,,330,83
+B3DB_classification_4339,erythromycin-propionate,"[4-(dimethylamino)-2-[[14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoate",CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,3258.0,,0,"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3",-1.0,R19|R27|,testing,,330,83
+B3DB_classification_4365,ft-0668653,"6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-9-fluoro-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione",CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)(F)C(=O)C(C)C(O)C1(C)O,13135629.0,,0,"InChI=1S/C37H66FNO13/c1-14-24-37(10,46)29(42)21(5)28(41)34(7,38)17-35(8,45)31(52-33-26(40)23(39(11)12)15-18(2)48-33)19(3)27(20(4)32(44)50-24)51-25-16-36(9,47-13)30(43)22(6)49-25/h18-27,29-31,33,40,42-43,45-46H,14-17H2,1-13H3",-1.0,R19|R27|,testing,,330,83
+B3DB_classification_4366,53066-26-5,"6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one",CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOC)C(C)C(O)C1(C)O,73814503.0,,0,"InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3",-1.0,R19|R27|,testing,,330,83
+B3DB_classification_4367,roxithromycin,"6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one",CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O,5106.0,,0,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3",-1.0,R19|R14|R27|,testing,,330,83
+B3DB_classification_4368,erythrogran,"6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione",CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,3255.0,,0,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3",-1.0,R19|R14|R23|R27|,testing,,330,83
+B3DB_classification_4369,berythromycin,"6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione",CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1C,594168.0,,0,"InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3",-1.0,R19|R27|,testing,,330,83
+B3DB_classification_4370,dirithromycin,"9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one",CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C2NC(COCCOC)OC(C2C)C1(C)O,4580358.0,,0,"InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3",-1.0,R19|R14|R27|,testing,,330,83
+B3DB_classification_4371,azithromycin dihydrate,"11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one",CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,2269.0,,0,"InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3",-1.0,R19|R19|R28|R14|R23|R27|R36|,testing,,330,83
+B3DB_classification_4372,"hydro-2h-pyran-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexame","6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione",CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,4663848.0,,0,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3",-1.0,R19|R14|R23|R27|,testing,,330,83
+B3DB_classification_4418,erythromycin-ethylsuccinate,"4-o-[4-(dimethylamino)-2-[[14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-o-ethyl butanedioate",CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,3256.0,,0,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3",-1.0,R19|R27|,testing,,330,83
+B3DB_classification_4422,"erythromycin, ethyl carbonate","[4-(dimethylamino)-2-[[14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] ethyl carbonate",CCOC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,83936.0,,0,"InChI=1S/C40H71NO15/c1-15-27-40(11,48)32(43)22(5)29(42)20(3)18-38(9,47)34(56-36-31(55-37(46)50-16-2)26(41(12)13)17-21(4)51-36)23(6)30(24(7)35(45)53-27)54-28-19-39(10,49-14)33(44)25(8)52-28/h20-28,30-34,36,43-44,47-48H,15-19H2,1-14H3",-1.0,R19|R27|,testing,,330,83
+B3DB_classification_4522,oleandomycin,"6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione",COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O,4587.0,,0,"InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3",-1.0,R19|R27|,testing,,330,83
+B3DB_classification_4523,troleandomycin,"[6-[3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-(5-acetyloxy-4-methoxy-6-methyloxan-2-yl)oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate",COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3OC(C)=O)C2C)OC(C)C1OC(C)=O,418931.0,,0,"InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3",-1.0,R19|R14|R27|,testing,,330,83
+B3DB_classification_4784,erythromycin propionate,"[(2s,3r,4s,6r)-4-(dimethylamino)-2-[[(3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-14-ethyl-7,12,13-trihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoate",CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,71277.0,,0,"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1",,R6|,testing,,330,83
+B3DB_classification_4818,erythromycin-ethylsuccinate,"4-o-[(2s,3r,4s,6r)-4-(dimethylamino)-2-[[(3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-14-ethyl-7,12,13-trihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-o-ethyl butanedioate",CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,443953.0,,0,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1",,R6|,testing,,330,83
+B3DB_classification_4819,erythromycin ethyl carbonate,"[(2s,3r,4s,6r)-4-(dimethylamino)-2-[[(3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-14-ethyl-7,12,13-trihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] ethyl carbonate",CCOC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,10033317.0,,0,"InChI=1S/C40H71NO15/c1-15-27-40(11,48)32(43)22(5)29(42)20(3)18-38(9,47)34(56-36-31(55-37(46)50-16-2)26(41(12)13)17-21(4)51-36)23(6)30(24(7)35(45)53-27)54-28-19-39(10,49-14)33(44)25(8)52-28/h20-28,30-34,36,43-44,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,28+,30+,31-,32-,33+,34-,36+,38-,39-,40-/m1/s1",,R6|,testing,,330,83
+B3DB_classification_4825,clarithromycin,"(3r,4r,5s,6r,7s,9r,11s,12r,13s,14s)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione",CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@]1(C)O,9810688.0,,0,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21-,22+,23-,24+,25+,26+,27+,29-,30-,31-,32+,33-,35+,36-,37+,38-/m1/s1",,R6|,testing,,330,83
+B3DB_classification_4831,lexithromycin,"(3r,4s,5s,6r,7r,9r,10z,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OC)[C@H](C)[C@@H](O)[C@]1(C)O,6532846.0,,0,"InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/b39-28-/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",,R6|,testing,,330,83
+B3DB_classification_4832,roxithromycin,"(3r,4s,5s,6r,7r,9r,10z,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,6915744.0,,0,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",,R6|,testing,,330,83
+B3DB_classification_4833,berythromycin,"(3r,4s,5s,6r,7r,9r,11r,12s,13r,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12-dihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,9918244.0,,0,"InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1",,R6|,testing,,330,83
+B3DB_classification_4834,azithromycin,"(2r,3s,4r,5r,8r,10r,11r,12s,13s,14r)-11-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,447043.0,,0,"InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",,R6|,testing,,330,83
+B3DB_classification_4835,ilotycin,"(3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-6-[(2r,3s,4r,6s)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,8233.0,,0,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20+,21+,22-,23+,24-,25-,26+,28+,29+,30-,31+,32-,34-,35-,36-,37-/m1/s1",,R6|R6|,testing,,330,83
+B3DB_classification_4902,oleandomycin,"(3r,5s,6s,7r,8s,9r,12r,13r,14s,15r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2r,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione",CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O,72493.0,,0,"InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1",,R6|,testing,,330,83
+B3DB_classification_5024,azithromycin,,CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)C(O)[C@@]1(C)O,,,0,"InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22-,23+,24-,25+,26+,27-,28-,29-,30-,31?,32+,33+,35+,36-,37-,38+/m1/s1",,R9|,testing,,330,83
+B3DB_classification_5184,rosaramicin,"2-[9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde",CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C,5096.0,,0,"InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3",,R14|,testing,,330,83
+B3DB_classification_5241,telithromycin,"(1s,2r,5r,7r,8r,9r,11r,13r,14r)-8-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone",CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C,3002190.0,,0,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1",,R14|,testing,,330,83
+B3DB_classification_6175,,,CCC(=O)O[C@@H]1[C@H](C)[C@H](C)OC(=O)[C@@H](C)[C@@H](O[C@@H]2C[C@@H](OC)[C@H](OC(=O)CC)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](C)C[C@@]2(CO2)C(=O)[C@H]1C,,,0,"InChI=1S/C41H69NO14/c1-14-30(43)53-35-22(5)26(9)52-39(47)25(8)36(55-32-17-29(48-13)37(27(10)51-32)54-31(44)15-2)23(6)34(20(3)18-41(19-49-41)38(46)24(35)7)56-40-33(45)28(42(11)12)16-21(4)50-40/h20-29,32-37,40,45H,14-19H2,1-13H3/t20-,21+,22-,23+,24+,25+,26+,27+,28+,29-,32-,33-,34+,35-,36+,37-,40+,41-/m1/s1",,R24|,testing,,330,83
+B3DB_classification_6182,,,CCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)[C@H](O[C@@H]3C[C@](C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)C(=O)[C@@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,,0,"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21+,22+,23+,24+,25+,26-,27-,29+,31-,32+,33-,34+,35-,37-,38+,39-,40-/m0/s1",,R24|,testing,,330,83
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+B3DB_classification_7233,berythromycin,,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@H]1C,,,0,"InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19+,20+,21-,22-,23+,24-,25+,26+,27-,29+,30-,31-,32+,33+,35+,36-,37+/m0/s1",,R27|R30|,testing,,330,83
+B3DB_classification_7234,erythromycin,,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@]1(C)O,,,0,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20-,21-,22+,23-,24+,25+,26-,28-,29-,30-,31+,32+,34+,35-,36+,37-/m0/s1",,R27|R30|,testing,,330,83
+B3DB_classification_7235,azithromycin,,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@H](C)[C@H](O)[C@@]1(C)O,,,0,"InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21+,22-,23+,24+,25-,26+,27+,28-,29-,30-,31-,32+,33+,35+,36-,37+,38-/m0/s1",,R27|R30|,testing,,330,83
+B3DB_classification_7236,dirithromycin,,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)[C@H]2N[C@@H](COCCOC)O[C@@H]([C@@H]2C)[C@@]1(C)O,,,0,"InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23+,24+,25-,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,39+,40-,41+,42-/m0/s1",,R27|R30|,testing,,330,83
+B3DB_classification_7237,clarithromycin,,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@]1(C)O,,,0,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20+,21-,22-,23+,24-,25+,26+,27-,29-,30-,31-,32+,33+,35+,36+,37+,38-/m0/s1",,R27|R30|,testing,,330,83
+B3DB_classification_7396,oleandomycin,,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@H]3O[C@H](C)C[C@@H](N(C)C)[C@@H]3O)[C@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](C)OC(=O)[C@@H]2C)O[C@H](C)[C@@H]1O,,,0,"InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17-,18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+,29+,30+,31+,34-,35-/m1/s1",,R27|R30|,testing,,330,83
+B3DB_classification_7397,troleandomycin,,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@H]3O[C@H](C)C[C@@H](N(C)C)[C@H]3OC(C)=O)[C@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](C)OC(=O)[C@@H]2C)O[C@H](C)[C@H]1OC(C)=O,,,0,"InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20-,21-,22-,23-,24-,25+,26-,30-,31+,32+,33+,34+,35+,36-,37-,40-,41-/m1/s1",,R27|R30|,testing,,330,83
+B3DB_classification_1452,sulfonethylmethane,"2,2-bis(ethylsulfonyl)butane",CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC,6433.0,,1,"InChI=1S/C8H18O4S2/c1-5-8(4,13(9,10)6-2)14(11,12)7-3/h5-7H2,1-4H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,331,2
+B3DB_classification_1660,sulfonmethane,"2,2-bis(ethylsulfonyl)propane",CCS(=O)(=O)C(C)(C)S(=O)(=O)CC,8262.0,,1,"InChI=1S/C7H16O4S2/c1-5-12(8,9)7(3,4)13(10,11)6-2/h5-6H2,1-4H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,331,2
+B3DB_classification_1457,bacitracin,"(4r)-4-[[(2s)-2-[[2-(1-amino-2-methylbutyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2s,3s)-1-[4-[(2s,5r,8s,11r,14s,17r,20s)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-[(2s)-butan-2-yl]-17-(carboxymethyl)-14-(1h-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid",CCC(C)C(N)C1=NC(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC)CS1,5311014.0,,0,"InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)58(92)75-42(22-23-50(85)86)57(91)82-53(36(7)10-2)64(98)71-25-16-15-20-40-55(89)73-41(21-17-24-67)56(90)83-54(37(8)11-3)65(99)80-44(27-38-18-13-12-14-19-38)59(93)77-45(28-39-31-70-33-72-39)60(94)79-47(30-51(87)88)62(96)78-46(29-49(68)84)61(95)74-40/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,98)(H,73,89)(H,74,95)(H,75,92)(H,76,97)(H,77,93)(H,78,96)(H,79,94)(H,80,99)(H,82,91)(H,83,90)(H,85,86)(H,87,88)/t35?,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48?,52?,53-,54-/m0/s1",-1.0,R1|R27|R30|,testing,,332,12
+B3DB_classification_4347,bacitracin,"4-[[2-[[2-(1-amino-2-methylbutyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[4-[20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-butan-2-yl-17-(carboxymethyl)-14-(1h-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid",CCC(C)C(N)C1=NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NCCCCC2NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC2=O)C(C)CC)CS1,2283.0,,0,"InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)58(92)75-42(22-23-50(85)86)57(91)82-53(36(7)10-2)64(98)71-25-16-15-20-40-55(89)73-41(21-17-24-67)56(90)83-54(37(8)11-3)65(99)80-44(27-38-18-13-12-14-19-38)59(93)77-45(28-39-31-70-33-72-39)60(94)79-47(30-51(87)88)62(96)78-46(29-49(68)84)61(95)74-40/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,98)(H,73,89)(H,74,95)(H,75,92)(H,76,97)(H,77,93)(H,78,96)(H,79,94)(H,80,99)(H,82,91)(H,83,90)(H,85,86)(H,87,88)",-1.0,R19|R27|R36|,testing,,332,12
+B3DB_classification_4671,bacitracin,,CC[C@@H](C)[C@@H](N)C1=N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC)CS1,,,0,"InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)58(92)75-42(22-23-50(85)86)57(91)82-53(36(7)10-2)64(98)71-25-16-15-20-40-55(89)73-41(21-17-24-67)56(90)83-54(37(8)11-3)65(99)80-44(27-38-18-13-12-14-19-38)59(93)77-45(28-39-31-70-33-72-39)60(94)79-47(30-51(87)88)62(96)78-46(29-49(68)84)61(95)74-40/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,98)(H,73,89)(H,74,95)(H,75,92)(H,76,97)(H,77,93)(H,78,96)(H,79,94)(H,80,99)(H,82,91)(H,83,90)(H,85,86)(H,87,88)/t35-,36+,37+,40+,41-,42-,43+,44-,45+,46+,47-,48+,52-,53+,54+/m1/s1",-1.0,R28|R9|,testing,,332,12
+B3DB_classification_5261,taltirelin,"n-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1h-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide",CN1C(=O)CC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O,5375.0,,1,"InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)",,R14|R23|,testing,,332,12
+B3DB_classification_5354,desmopressin,"n-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide",NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)CCSSCC(C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O,27991.0,,0,"InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)",,R14|,testing,,332,12
+B3DB_classification_5459,gonadorelin,(2s)-n-[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[2-[[(2s)-1-[[(2s)-1-[(2s)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1h-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide,CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,638793.0,,0,"InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1",,R15|,testing,,332,12
+B3DB_classification_5460,goserelin,(2s)-n-[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2s)-1-[(2s)-2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1h-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,5311128.0,,0,"InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1",,R15|,testing,,332,12
+B3DB_classification_5479,leuprolide,(2s)-n-[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2s)-5-(diaminomethylideneamino)-1-[(2s)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1h-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,657181.0,,0,"InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1",,R15|,testing,,332,12
+B3DB_classification_5493,oxytocin,"(2s)-1-[(4r,7s,10s,13s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2s)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-n-[(2s)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide",CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,439302.0,,0,"InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1",,R15|,testing,,332,12
+B3DB_classification_5543,desmopressin,"(2s)-n-[(2r)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4r,7s,10s,13s,16s)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide",NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,5311065.0,,0,"InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29+,30+,31+,32+,33+,34+/m1/s1",,R15|,testing,,332,12
+B3DB_classification_5544,vasopressin,"(2s)-1-[(4r,7s,10s,13s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-n-[(2s)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide",NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,644077.0,,0,"InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1",,R15|,testing,,332,12
+B3DB_classification_6317,,,CC[C@@H](C)[C@@H](N)[C@@H]1N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC)CS1,,,0,"InChI=1S/C66H105N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)58(92)75-42(22-23-50(85)86)57(91)82-53(36(7)10-2)64(98)71-25-16-15-20-40-55(89)73-41(21-17-24-67)56(90)83-54(37(8)11-3)65(99)80-44(27-38-18-13-12-14-19-38)59(93)77-45(28-39-31-70-33-72-39)60(94)79-47(30-51(87)88)62(96)78-46(29-49(68)84)61(95)74-40/h12-14,18-19,31,33-37,40-48,52-54,66,81H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,98)(H,73,89)(H,74,95)(H,75,92)(H,76,97)(H,77,93)(H,78,96)(H,79,94)(H,80,99)(H,82,91)(H,83,90)(H,85,86)(H,87,88)/t35-,36+,37+,40+,41-,42-,43+,44-,45+,46+,47-,48+,52-,53+,54+,66-/m1/s1",,R24|,testing,,332,12
+B3DB_classification_1460,embutramide,n-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxybutanamide,CCC(CC)(CNC(=O)CCCO)c1cccc(OC)c1,27453.0,,1,"InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,333,1
+B3DB_classification_1465,procymate,1-cyclohexylpropyl carbamate,CCC(OC(N)=O)C1CCCCC1,3050432.0,,1,"InChI=1S/C10H19NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H2,11,12)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,334,3
+B3DB_classification_3141,zinc660,[(1s)-1-cyclohexylpropyl] carbamate,CC[C@H](OC(N)=O)C1CCCCC1,76959639.0,,1,"InChI=1S/C10H19NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H2,11,12)/t9-/m0/s1",-1.0,R13|R24|,testing,,334,3
+B3DB_classification_7194,zinc33854788,[(1r)-1-cyclohexylpropyl] carbamate,CC[C@@H](OC(N)=O)C1CCCCC1,76959640.0,,1,"InChI=1S/C10H19NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H2,11,12)/t9-/m1/s1",,R27|R30|,testing,,334,3
+B3DB_classification_1468,paramethadione,"5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione",CCC1(C)OC(=O)N(C)C1=O,8280.0,,1,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3",-1.0,R1|R13|R19|R6|R14|R23|R27|R27|R30|,testing,,335,3
+B3DB_classification_1813,trimethadione,"3,5,5-trimethyl-1,3-oxazolidine-2,4-dione",CN1C(=O)OC(C)(C)C1=O,5576.0,,1,InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3,-1.0,R1|R13|R19|R6|R14|R23|R24|R26|R27|R27|R27|R30|R30|,testing,,335,3
+B3DB_classification_6301,paramethadione,"(5r)-5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione",CC[C@@]1(C)OC(=O)N(C)C1=O,51380897.0,,1,"InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3/t7-/m1/s1",,R24|R27|R30|,testing,,335,3
+B3DB_classification_1476,tolquinzole,"2-ethyl-10-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol",CCC1(O)CCN2CCc3ccc(C)cc3C2C1,3083943.0,,1,"InChI=1S/C16H23NO/c1-3-16(18)7-9-17-8-6-13-5-4-12(2)10-14(13)15(17)11-16/h4-5,10,15,18H,3,6-9,11H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,336,4
+B3DB_classification_2980,,,CCC1(O)CCN2CCc3ccc(C)cc3[C@@H]2C1,,,1,"InChI=1S/C16H23NO/c1-3-16(18)7-9-17-8-6-13-5-4-12(2)10-14(13)15(17)11-16/h4-5,10,15,18H,3,6-9,11H2,1-2H3/t15-,16?/m0/s1",-1.0,R13|,testing,,336,4
+B3DB_classification_6327,zinc33903721,"(2s,11bs)-2-ethyl-10-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol",CC[C@]1(O)CCN2CCc3ccc(C)cc3[C@@H]2C1,76961504.0,,1,"InChI=1S/C16H23NO/c1-3-16(18)7-9-17-8-6-13-5-4-12(2)10-14(13)15(17)11-16/h4-5,10,15,18H,3,6-9,11H2,1-2H3/t15-,16-/m0/s1",,R24|,testing,,336,4
+B3DB_classification_7203,tolquinzole,"(2r,11br)-2-ethyl-10-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol",CC[C@@]1(O)CCN2CCc3ccc(C)cc3[C@H]2C1,76961503.0,,1,"InChI=1S/C16H23NO/c1-3-16(18)7-9-17-8-6-13-5-4-12(2)10-14(13)15(17)11-16/h4-5,10,15,18H,3,6-9,11H2,1-2H3/t15-,16-/m1/s1",,R27|R30|,testing,,336,4
+B3DB_classification_1507,tolboxane,"5-methyl-2-(4-methylphenyl)-5-propyl-1,3,2-dioxaborinane",CCCC1(C)COB(c2ccc(C)cc2)OC1,72134.0,,1,"InChI=1S/C14H21BO2/c1-4-9-14(3)10-16-15(17-11-14)13-7-5-12(2)6-8-13/h5-8H,4,9-11H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,337,1
+B3DB_classification_1508,lincomycine,"n-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide",CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1,3928.0,,0,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)",-1.0,R1|R19|R14|R23|R27|R27|R30|,testing,,338,25
+B3DB_classification_1520,mirincamycin,"n-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-pentylpyrrolidine-2-carboxamide",CCCCCC1CNC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1,24715.0,,0,"InChI=1S/C19H35ClN2O5S/c1-4-5-6-7-11-8-12(21-9-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3/h10-17,19,21,23-25H,4-9H2,1-3H3,(H,22,26)",-1.0,R1|R19|R27|R27|R30|,testing,,338,25
+B3DB_classification_1571,clindamycin,"(2s,4r)-n-[2-chloro-1-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide",CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,29029.0,,0,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1",-1.0,R1|R6|R27|R30|,testing,,338,25
+B3DB_classification_1572,clindamycin-phosphate,"[(2r,3r,4s,5r,6r)-6-[2-chloro-1-[[(2s,4r)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate",CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1,10346039.0,,0,"InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9?,10-,11+,12?,13-,14+,15-,16-,18-/m1/s1",-1.0,R1|R6|R27|R30|,testing,,338,25
+B3DB_classification_3018,,,CCCCC[C@@H]1CN[C@H](C(=O)N[C@@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](C)Cl)C1,,,0,"InChI=1S/C19H35ClN2O5S/c1-4-5-6-7-11-8-12(21-9-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3/h10-17,19,21,23-25H,4-9H2,1-3H3,(H,22,26)/t10-,11-,12-,13+,14-,15-,16-,17-,19-/m0/s1",-1.0,R13|,testing,,338,25
+B3DB_classification_3053,,,CCC[C@H]1C[C@@H](C(=O)N[C@@H]([C@H](C)O)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)C2O)N(C)C1,,,0,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11-,12-,13-,14?,15-,16-,18-/m0/s1",-1.0,R13|,testing,,338,25
+B3DB_classification_3054,,,CCC[C@H]1C[C@@H](C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](C)O)N(C)C1,,,0,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11-,12-,13-,14-,15-,16-,18-/m0/s1",-1.0,R13|,testing,,338,25
+B3DB_classification_3055,,,CCC[C@H]1C[C@@H](C(=O)N[C@@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](C)Cl)N(C)C1,,,0,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10-,11-,12+,13-,14-,15-,16-,18-/m0/s1",-1.0,R13|,testing,,338,25
+B3DB_classification_3056,,,CCC[C@H]1C[C@@H](C(=O)N[C@@H]([C@@H]2O[C@@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H]2O)[C@H](C)Cl)N(C)C1,,,0,"InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10-,11-,12+,13-,14-,15-,16-,18-/m0/s1",-1.0,R13|,testing,,338,25
+B3DB_classification_4385,clindamycin,"n-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide",CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1,2786.0,,0,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)",-1.0,R19|R23|R27|,testing,,338,25
+B3DB_classification_4386,clindamycin-phosphate,"[6-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate",CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O)N(C)C1,32603.0,,0,"InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)",-1.0,R19|R23|R27|,testing,,338,25
+B3DB_classification_4803,mirincamycin,"(2s)-n-[2-chloro-1-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide",CCCCCC1CN[C@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1,9954854.0,,0,"InChI=1S/C19H35ClN2O5S/c1-4-5-6-7-11-8-12(21-9-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3/h10-17,19,21,23-25H,4-9H2,1-3H3,(H,22,26)/t10?,11?,12-,13?,14-,15+,16+,17+,19+/m0/s1",,R6|,testing,,338,25
+B3DB_classification_4808,lincomycin,"(2s,4r)-n-[2-hydroxy-1-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide",CCC[C@@H]1C[C@@H](C(=O)NC(C(C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,9911258.0,,0,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1",,R6|,testing,,338,25
+B3DB_classification_5476,clindamycin,"(2s,4r)-n-[(1s,2s)-2-chloro-1-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide",CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1,446598.0,,0,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1",,R15|,testing,,338,25
+B3DB_classification_5702,clindamycin palmitate,"[(2r,3r,4s,5r,6r)-6-[(1s,2s)-2-chloro-1-[[(2s,4r)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate",CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC,16052039.0,,0,"InChI=1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/t24-,25+,26-,28+,29+,30-,31+,32+,34+/m0/s1",,R23|,testing,,338,25
+B3DB_classification_6215,,,CCCCC[C@@H]1CN[C@@H](C(=O)N[C@@H]([C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)Cl)C1,,,0,"InChI=1S/C19H35ClN2O5S/c1-4-5-6-7-11-8-12(21-9-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3/h10-17,19,21,23-25H,4-9H2,1-3H3,(H,22,26)/t10-,11-,12+,13+,14+,15+,16-,17-,19+/m0/s1",,R24|,testing,,338,25
+B3DB_classification_6233,,,CCC[C@H]1C[C@@H](C(=O)N[C@H]([C@H]2O[C@@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]2O)[C@H](C)Cl)N(C)C1,,,0,"InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10-,11-,12-,13-,14-,15+,16+,18-/m0/s1",,R24|,testing,,338,25
+B3DB_classification_6234,,,CCC[C@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](C)Cl)N(C)C1,,,0,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10-,11-,12+,13-,14-,15+,16+,18+/m0/s1",,R24|,testing,,338,25
+B3DB_classification_6235,,,CCC[C@H]1C[C@H](C(=O)N[C@@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O)N(C)C1,,,0,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12+,13+,14+,15-,16-,18-/m0/s1",,R24|,testing,,338,25
+B3DB_classification_7100,mirincamycin,,CCCCC[C@H]1CN[C@H](C(=O)N[C@H]([C@H]2O[C@@H](SC)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](C)Cl)C1,,,0,"InChI=1S/C19H35ClN2O5S/c1-4-5-6-7-11-8-12(21-9-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3/h10-17,19,21,23-25H,4-9H2,1-3H3,(H,22,26)/t10-,11-,12+,13+,14-,15+,16-,17-,19+/m1/s1",,R27|R30|,testing,,338,25
+B3DB_classification_7118,,,CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](C)Cl)N(C)C1,,,1,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11+,12-,13-,14-,15-,16-,18-/m0/s1",,R27|,testing,,338,25
+B3DB_classification_7119,,,CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](C)O)N(C)C1,,,0,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10+,11+,12-,13-,14-,15-,16-,18-/m0/s1",,R27|,testing,,338,25
+B3DB_classification_7123,clindamycin-phosphate,,CCC[C@H]1C[C@H](C(=O)N[C@H]([C@H]2O[C@@H](SC)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]2O)[C@@H](C)Cl)N(C)C1,,,0,"InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15-,16+,18+/m1/s1",,R27|R30|,testing,,338,25
+B3DB_classification_7124,clindamycin,,CCC[C@H]1C[C@H](C(=O)N[C@H]([C@H]2O[C@@H](SC)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](C)Cl)N(C)C1,,,0,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15-,16-,18+/m1/s1",,R27|R30|,testing,,338,25
+B3DB_classification_7125,lincomycin,,CCC[C@H]1C[C@H](C(=O)N[C@H]([C@H]2O[C@@H](SC)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](C)O)N(C)C1,,,0,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10+,11-,12+,13-,14+,15-,16-,18+/m1/s1",,R27|R30|,testing,,338,25
+B3DB_classification_1513,butoctamide,n-(2-ethylhexyl)-3-hydroxybutanamide,CCCCC(CC)CNC(=O)CC(C)O,65780.0,,1,"InChI=1S/C12H25NO2/c1-4-6-7-11(5-2)9-13-12(15)8-10(3)14/h10-11,14H,4-9H2,1-3H3,(H,13,15)",-1.0,R1|R19|R6|R14|R27|R27|R30|,testing,,339,4
+B3DB_classification_3031,unii-6mdc25lqsr component wtbqlhrvrkxspx-qwrguyrksa-n,(3s)-n-[(2s)-2-ethylhexyl]-3-hydroxybutanamide,CCCC[C@H](CC)CNC(=O)C[C@H](C)O,76970126.0,,1,"InChI=1S/C12H25NO2/c1-4-6-7-11(5-2)9-13-12(15)8-10(3)14/h10-11,14H,4-9H2,1-3H3,(H,13,15)/t10-,11-/m0/s1",-1.0,R13|,testing,,339,4
+B3DB_classification_6222,unii-6mdc25lqsr component wtbqlhrvrkxspx-mnovxskesa-n,(3r)-n-[(2s)-2-ethylhexyl]-3-hydroxybutanamide,CCCC[C@H](CC)CNC(=O)C[C@@H](C)O,76970124.0,,1,"InChI=1S/C12H25NO2/c1-4-6-7-11(5-2)9-13-12(15)8-10(3)14/h10-11,14H,4-9H2,1-3H3,(H,13,15)/t10-,11+/m1/s1",,R24|,testing,,339,4
+B3DB_classification_7105,unii-6mdc25lqsr component wtbqlhrvrkxspx-ghmzboclsa-n,(3r)-n-[(2r)-2-ethylhexyl]-3-hydroxybutanamide,CCCC[C@@H](CC)CNC(=O)C[C@@H](C)O,76970127.0,,1,"InChI=1S/C12H25NO2/c1-4-6-7-11(5-2)9-13-12(15)8-10(3)14/h10-11,14H,4-9H2,1-3H3,(H,13,15)/t10-,11-/m1/s1",,R27|R30|,testing,,339,4
+B3DB_classification_1518,nabazenil,"[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate",CCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCCCCC2)c2c(c1)OC(C)(C)C1=C2CC(C)CC1,163326.0,,1,"InChI=1S/C35H55NO3/c1-7-8-11-15-26(3)27(4)28-23-31(38-33(37)16-14-21-36-19-12-9-10-13-20-36)34-29-22-25(2)17-18-30(29)35(5,6)39-32(34)24-28/h23-27H,7-22H2,1-6H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,340,4
+B3DB_classification_3019,zinc40163161,"[(9s)-6,6,9-trimethyl-3-[(2s,3s)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate",CCCCC[C@H](C)[C@H](C)c1cc(OC(=O)CCCN2CCCCCC2)c2c(c1)OC(C)(C)C1=C2C[C@@H](C)CC1,76957073.0,,1,"InChI=1S/C35H55NO3/c1-7-8-11-15-26(3)27(4)28-23-31(38-33(37)16-14-21-36-19-12-9-10-13-20-36)34-29-22-25(2)17-18-30(29)35(5,6)39-32(34)24-28/h23-27H,7-22H2,1-6H3/t25-,26-,27-/m0/s1",-1.0,R13|,testing,,340,4
+B3DB_classification_6214,unii-n1rx70k36c component drvzfwzgqkghqo-oyuwmtpxsa-n,"[(9s)-6,6,9-trimethyl-3-[(2r,3r)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate",CCCCC[C@@H](C)[C@@H](C)c1cc(OC(=O)CCCN2CCCCCC2)c2c(c1)OC(C)(C)C1=C2C[C@@H](C)CC1,76957068.0,,1,"InChI=1S/C35H55NO3/c1-7-8-11-15-26(3)27(4)28-23-31(38-33(37)16-14-21-36-19-12-9-10-13-20-36)34-29-22-25(2)17-18-30(29)35(5,6)39-32(34)24-28/h23-27H,7-22H2,1-6H3/t25-,26+,27+/m0/s1",,R24|,testing,,340,4
+B3DB_classification_7099,zinc31475748,"[(9r)-6,6,9-trimethyl-3-[(2s,3s)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate",CCCCC[C@H](C)[C@H](C)c1cc(OC(=O)CCCN2CCCCCC2)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1,76957067.0,,1,"InChI=1S/C35H55NO3/c1-7-8-11-15-26(3)27(4)28-23-31(38-33(37)16-14-21-36-19-12-9-10-13-20-36)34-29-22-25(2)17-18-30(29)35(5,6)39-32(34)24-28/h23-27H,7-22H2,1-6H3/t25-,26+,27+/m1/s1",,R27|R30|,testing,,340,4
+B3DB_classification_1519,hexapradol,"2-amino-1,1-diphenylheptan-1-ol",CCCCCC(N)C(O)(c1ccccc1)c1ccccc1,219120.0,,1,"InChI=1S/C19H25NO/c1-2-3-6-15-18(20)19(21,16-11-7-4-8-12-16)17-13-9-5-10-14-17/h4-5,7-14,18,21H,2-3,6,15,20H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,341,2
+B3DB_classification_3020,hexapradol,"(2s)-2-amino-1,1-diphenylheptan-1-ol",CCCCC[C@H](N)C(O)(c1ccccc1)c1ccccc1,76961485.0,,1,"InChI=1S/C19H25NO/c1-2-3-6-15-18(20)19(21,16-11-7-4-8-12-16)17-13-9-5-10-14-17/h4-5,7-14,18,21H,2-3,6,15,20H2,1H3/t18-/m0/s1",-1.0,R13|R24|R27|R30|,testing,,341,2
+B3DB_classification_1527,dioxamate,"(2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl carbamate",CCCCCCCCCC1(C)OCC(COC(N)=O)O1,45285.0,,1,"InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-15(2)19-12-13(20-15)11-18-14(16)17/h13H,3-12H2,1-2H3,(H2,16,17)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,342,4
+B3DB_classification_3011,,,CCCCCCCCCC1(C)OC[C@@H](COC(N)=O)O1,,,1,"InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-15(2)19-12-13(20-15)11-18-14(16)17/h13H,3-12H2,1-2H3,(H2,16,17)/t13-,15?/m1/s1",-1.0,R13|,testing,,342,4
+B3DB_classification_6211,zinc1633927,"[(2s,4r)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate",CCCCCCCCC[C@@]1(C)OC[C@H](COC(N)=O)O1,76959252.0,,1,"InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-15(2)19-12-13(20-15)11-18-14(16)17/h13H,3-12H2,1-2H3,(H2,16,17)/t13-,15-/m0/s1",,R24|,testing,,342,4
+B3DB_classification_7095,zinc1633925,"[(2s,4s)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate",CCCCCCCCC[C@@]1(C)OC[C@@H](COC(N)=O)O1,76959250.0,,1,"InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-15(2)19-12-13(20-15)11-18-14(16)17/h13H,3-12H2,1-2H3,(H2,16,17)/t13-,15+/m1/s1",,R27|R30|,testing,,342,4
+B3DB_classification_1531,decimemide,"4-decoxy-3,5-dimethoxybenzamide",CCCCCCCCCCOc1c(OC)cc(C(N)=O)cc1OC,26929.0,,1,"InChI=1S/C19H31NO4/c1-4-5-6-7-8-9-10-11-12-24-18-16(22-2)13-15(19(20)21)14-17(18)23-3/h13-14H,4-12H2,1-3H3,(H2,20,21)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,343,1
+B3DB_classification_1532,nonapyrimine,"n-nonyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine",CCCCCCCCCNc1ncnc2[nH]ccc12,3047795.0,,1,"InChI=1S/C15H24N4/c1-2-3-4-5-6-7-8-10-16-14-13-9-11-17-15(13)19-12-18-14/h9,11-12H,2-8,10H2,1H3,(H2,16,17,18,19)",-1.0,R1|R13|R19|R6|R27|R27|R27|R30|R30|,testing,,344,1
+B3DB_classification_1535,xanomeline,"3-hexoxy-4-(1-methyl-3,6-dihydro-2h-pyridin-5-yl)-1,2,5-thiadiazole",CCCCCCOc1nsnc1C1=CCCN(C)C1,60809.0,,1,"InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,345,2
+B3DB_classification_1536,tazomeline,"3-hexylsulfanyl-4-(1-methyl-3,6-dihydro-2h-pyridin-5-yl)-1,2,5-thiadiazole",CCCCCCSc1nsnc1C1=CCCN(C)C1,131460.0,,1,"InChI=1S/C14H23N3S2/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,345,2
+B3DB_classification_1537,milacemide,2-(pentylamino)acetamide,CCCCCNCC(N)=O,53569.0,,1,"InChI=1S/C7H16N2O/c1-2-3-4-5-9-6-7(8)10/h9H,2-6H2,1H3,(H2,8,10)",-1.0,R1|R7|R13|R19|R6|R24|R27|R27|R27|R29|R30|R30|,testing,,346,1
+B3DB_classification_1539,alprostadil,"7-[(1r,2r,3r)-3-hydroxy-2-[(e,3s)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid",CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,5280723.0,,0,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1",-1.0,R1|R15|R27|R30|,testing,,347,7
+B3DB_classification_3021,,,CCCCC[C@H](O)/C=C/[C@@H]1C(O)CC(=O)[C@H]1CCCCCCC(=O)O,,,0,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17-,19?/m0/s1",-1.0,R13|,testing,,347,7
+B3DB_classification_5470,dinoprostone,"(z)-7-[(1r,2r,3r)-3-hydroxy-2-[(e,3s)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid",CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,5280360.0,,0,"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1",,R15|,testing,,347,7
+B3DB_classification_5471,epoprostenol,"(5z)-5-[(3ar,4r,5r,6as)-5-hydroxy-4-[(e,3s)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid",CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O,5282411.0,,0,"InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1",,R15|,testing,,347,7
+B3DB_classification_5694,misoprostol,methyl 7-[3-hydroxy-2-[(e)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate,CCCCC(C)(O)C/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)OC,6030697.0,,1,"InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+",,R23|,testing,,347,7
+B3DB_classification_5696,lubiprostone,"7-[2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid",CCCCC(F)(F)C1(O)CCC2C(CC(=O)C2CCCCCCC(=O)O)O1,22055035.0,,0,"InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)",,R23|,testing,,347,7
+B3DB_classification_7109,zinc27638664,"methyl 7-[(1s,2r,3r)-3-hydroxy-2-[(e,4s)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate",CCCC[C@](C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC,35020499.0,,1,"InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18+,20+,22-/m0/s1",,R27|,testing,,347,7
+B3DB_classification_1540,cp29,3-hydroxy-2-methyl-1-pentylpyridin-4-one,CCCCCn1ccc(=O)c(O)c1C,121734.0,,1,"InChI=1S/C11H17NO2/c1-3-4-5-7-12-8-6-10(13)11(14)9(12)2/h6,8,14H,3-5,7H2,1-2H3",-1.0,R1|R1|R13|R19|R28|R28|R9|R24|R27|R27|R30|R30|R36|,testing,,348,8
+B3DB_classification_1556,cp24,1-butyl-3-hydroxy-2-methylpyridin-4-one,CCCCn1ccc(=O)c(O)c1C,121733.0,,1,"InChI=1S/C10H15NO2/c1-3-4-6-11-7-5-9(12)10(13)8(11)2/h5,7,13H,3-4,6H2,1-2H3",-1.0,R1|R13|R19|R28|R9|R24|R27|R27|R30|R36|,testing,,348,8
+B3DB_classification_1695,cp94,"1,2-diethyl-3-hydroxypyridin-4-one",CCc1c(O)c(=O)ccn1CC,86322.0,,1,"InChI=1S/C9H13NO2/c1-3-7-9(12)8(11)5-6-10(7)4-2/h5-6,12H,3-4H2,1-2H3",-1.0,R1|R13|R19|R28|R9|R24|R27|R27|R30|R36|,testing,,348,8
+B3DB_classification_1696,cp-107,2-ethyl-3-hydroxy-1-(4-hydroxybutyl)pyridin-4-one,CCc1c(O)c(=O)ccn1CCCCO,10330791.0,,0,"InChI=1S/C11H17NO3/c1-2-9-11(15)10(14)5-7-12(9)6-3-4-8-13/h5,7,13,15H,2-4,6,8H2,1H3",-1.0,R1|R13|R19|R28|R9|R24|R27|R30|R36|,testing,,348,8
+B3DB_classification_1697,cp102,2-ethyl-3-hydroxy-1-(2-hydroxyethyl)pyridin-4-one,CCc1c(O)c(=O)ccn1CCO,86379.0,,0,"InChI=1S/C9H13NO3/c1-2-7-9(13)8(12)3-4-10(7)5-6-11/h3-4,11,13H,2,5-6H2,1H3",-1.0,R1|R13|R19|R28|R9|R24|R27|R30|R36|,testing,,348,8
+B3DB_classification_1707,metronidazole,1-ethyl-3-hydroxy-2-methylpyridin-4-one,CCn1ccc(=O)c(O)c1C,94413.0,,1,"InChI=1S/C8H11NO2/c1-3-9-5-4-7(10)8(11)6(9)2/h4-5,11H,3H2,1-2H3",-1.0,R1|R13|R19|R28|R9|R24|R27|R27|R30|R36|,testing,,348,8
+B3DB_classification_2166,pyridostigminebromide,3-hydroxy-1-(3-hydroxypropyl)-2-methylpyridin-4-one,Cc1c(O)c(=O)ccn1CCCO,93513.0,,0,"InChI=1S/C9H13NO3/c1-7-9(13)8(12)3-5-10(7)4-2-6-11/h3,5,11,13H,2,4,6H2,1H3",-1.0,R1|R13|R19|R28|R9|R24|R27|R30|R36|,testing,,348,8
+B3DB_classification_3016,cp25,1-hexyl-3-hydroxy-2-methylpyridin-4-one,CCCCCCn1ccc(=O)c(O)c1C,10488627.0,,1,"InChI=1S/C12H19NO2/c1-3-4-5-6-8-13-9-7-11(14)12(15)10(13)2/h7,9,15H,3-6,8H2,1-2H3",-1.0,R13|R19|R9|R24|R27|R36|,testing,,348,8
+B3DB_classification_1542,fengabine,2-[n-butyl-c-(2-chlorophenyl)carbonimidoyl]-4-chlorophenol,CCCCN=C(c1cc(Cl)ccc1O)c1ccccc1Cl,54471.0,,1,"InChI=1S/C17H17Cl2NO/c1-2-3-10-20-17(13-6-4-5-7-15(13)19)14-11-12(18)8-9-16(14)21/h4-9,11,21H,2-3,10H2,1H3",-1.0,R1|R13|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,349,1
+B3DB_classification_1546,tracazolate,"ethyl 4-(butylamino)-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate",CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC,5522.0,,1,"InChI=1S/C16H24N4O2/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3/h10H,5-9H2,1-4H3,(H,17,19)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,350,3
+B3DB_classification_1547,cartazolate,"ethyl 4-(butylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate",CCCCNc1c(C(=O)OCC)cnc2c1cnn2CC,37015.0,,1,"InChI=1S/C15H22N4O2/c1-4-7-8-16-13-11-10-18-19(5-2)14(11)17-9-12(13)15(20)21-6-3/h9-10H,4-8H2,1-3H3,(H,16,17)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,350,3
+B3DB_classification_1649,etazolate,"ethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate",CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C,3277.0,,1,"InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,350,3
+B3DB_classification_1554,trospectomycin,"(1r,3s,5r,8r,10r,11s,12s,13r,14s)-5-butyl-8,12,14-trihydroxy-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one",CCCC[C@@H]1CC(=O)[C@]2(O)O[C@@H]3[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@H]3O[C@@H]2O1,55886.0,,0,"InChI=1S/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3/t8-,10-,11+,12+,13+,14-,15-,16+,17+/m1/s1",-1.0,R1|R6|R27|R30|,testing,,351,6
+B3DB_classification_3032,,,CCCC[C@H]1CC(=O)C2(O)O[C@H]3[C@@H](NC)[C@@H](O)[C@H](NC)[C@H](O)[C@@H]3O[C@@H]2O1,,,0,"InChI=1S/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3/t8-,10-,11-,12-,13-,14-,15-,16-,17?/m0/s1",-1.0,R13|,testing,,351,6
+B3DB_classification_4393,ft-0675704,"5-butyl-8,12,14-trihydroxy-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one",CCCCC1CC(=O)C2(O)OC3C(NC)C(O)C(NC)C(O)C3OC2O1,13580504.0,,0,"InChI=1S/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3",-1.0,R19|R27|,testing,,351,6
+B3DB_classification_5775,spectinomicina,"8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one",CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O,2021.0,,0,"InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3",,R23|,testing,,351,6
+B3DB_classification_6221,,,CCCC[C@@H]1CC(=O)[C@@]2(O)O[C@@H]3[C@@H](NC)[C@H](O)[C@@H](NC)[C@H](O)[C@H]3O[C@@H]2O1,,,0,"InChI=1S/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3/t8-,10-,11+,12-,13+,14-,15-,16+,17-/m1/s1",,R24|,testing,,351,6
+B3DB_classification_7108,trospectomycin,,CCCC[C@H]1CC(=O)[C@@]2(O)O[C@H]3[C@@H](NC)[C@H](O)[C@@H](NC)[C@H](O)[C@H]3O[C@H]2O1,,,0,"InChI=1S/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3/t8-,10+,11-,12+,13-,14-,15+,16+,17+/m0/s1",,R27|R30|,testing,,351,6
+B3DB_classification_1558,alentemol,"5-(dipropylamino)-5,6-dihydro-4h-phenalen-2-ol",CCCN(CCC)C1Cc2cccc3cc(O)cc(c23)C1,60574.0,,1,"InChI=1S/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,352,3
+B3DB_classification_3034,"2-(dipropylamino)-2,3-dihydro-1h-phenalen-5-ol","(5s)-5-(dipropylamino)-5,6-dihydro-4h-phenalen-2-ol",CCCN(CCC)[C@H]1Cc2cccc3cc(O)cc(c23)C1,92136292.0,,1,"InChI=1S/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3/t17-/m0/s1",-1.0,R13|R24|R27|R30|,testing,,352,3
+B3DB_classification_5720,ent-rotigotine,"6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol",CCCN(CCc1cccs1)C1CCc2c(O)cccc2C1,57537.0,,1,"InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3",,R23|,testing,,352,3
+B3DB_classification_1560,besipirdine,hydron;n-propyl-n-pyridin-4-ylindol-1-amine;chloride,CCCN(c1ccncc1)n1ccc2ccccc21,60691.0,,1,"InChI=1S/C16H17N3/c1-2-12-18(15-7-10-17-11-8-15)19-13-9-14-5-3-4-6-16(14)19/h3-11,13H,2,12H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,353,1
+B3DB_classification_1564,profexalone,"2-oxo-5-phenyl-n-propyl-1,3-oxazolidine-3-carboxamide",CCCNC(=O)N1CC(c2ccccc2)OC1=O,65786.0,,1,"InChI=1S/C13H16N2O3/c1-2-8-14-12(16)15-9-11(18-13(15)17)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,16)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,354,3
+B3DB_classification_3039,profexalone,"(5s)-2-oxo-5-phenyl-n-propyl-1,3-oxazolidine-3-carboxamide",CCCNC(=O)N1C[C@H](c2ccccc2)OC1=O,76958323.0,,1,"InChI=1S/C13H16N2O3/c1-2-8-14-12(16)15-9-11(18-13(15)17)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,16)/t11-/m1/s1",-1.0,R13|R27|R30|,testing,,354,3
+B3DB_classification_6224,unii-3t29053xgs component auvlzbktwscaim-nshdsacasa-n,"(5r)-2-oxo-5-phenyl-n-propyl-1,3-oxazolidine-3-carboxamide",CCCNC(=O)N1C[C@@H](c2ccccc2)OC1=O,76958322.0,,1,"InChI=1S/C13H16N2O3/c1-2-8-14-12(16)15-9-11(18-13(15)17)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,16)/t11-/m0/s1",,R24|,testing,,354,3
+B3DB_classification_1578,zaleplon,"n-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-n-ethylacetamide",CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,5719.0,,1,"InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3",-1.0,R1|R13|R19|R6|R14|R15|R23|R26|R27|R27|R27|R27|R30|R30|R34|R37|,testing,,355,2
+B3DB_classification_6239,"n-[3-(3-cyano-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-n-ethylacetamide","n-[3-(3-cyano-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-n-ethylacetamide",CCN(C(C)=O)c1cccc(C2=CC=NC3=C(C#N)CNN23)c1,142218237.0,,1,"InChI=1S/C17H17N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,20H,3,11H2,1-2H3",,R24|,testing,,355,2
+B3DB_classification_1582,stacofylline,"n,n-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)propyl]piperazine-1-carboxamide",CCN(CC)C(=O)N1CCN(CCCc2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1,132157.0,,1,"InChI=1S/C20H33N7O3/c1-6-26(7-2)20(30)27-13-11-25(12-14-27)10-8-9-15-21-17-16(22(15)3)18(28)24(5)19(29)23(17)4/h6-14H2,1-5H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,356,2
+B3DB_classification_5210,diethylcarbamazine citrate,"n,n-diethyl-4-methylpiperazine-1-carboxamide",CCN(CC)C(=O)N1CCN(C)CC1,3052.0,,0,"InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3",,R14|,testing,,356,2
+B3DB_classification_1585,endomid,"(1r,2r,3r,4s)-2-n,2-n,3-n,3-n-tetraethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide",CCN(CC)C(=O)[C@H]1[C@H](C(=O)N(CC)CC)[C@H]2C=C[C@@H]1C2,71200.0,,1,"InChI=1S/C17H28N2O2/c1-5-18(6-2)16(20)14-12-9-10-13(11-12)15(14)17(21)19(7-3)8-4/h9-10,12-15H,5-8,11H2,1-4H3/t12-,13+,14-,15-/m1/s1",-1.0,R1|R27|R30|,testing,,357,5
+B3DB_classification_3064,endomid,"2-n,2-n,3-n,3-n-tetraethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide",CCN(CC)C(=O)C1C2C=CC(C2)C1C(=O)N(CC)CC,428711.0,,1,"InChI=1S/C17H28N2O2/c1-5-18(6-2)16(20)14-12-9-10-13(11-12)15(14)17(21)19(7-3)8-4/h9-10,12-15H,5-8,11H2,1-4H3",-1.0,R13|R19|R27|,testing,,357,5
+B3DB_classification_4812,endomide,"(2r,3r)-2-n,2-n,3-n,3-n-tetraethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide",CCN(CC)C(=O)[C@@H]1C2C=CC(C2)[C@H]1C(=O)N(CC)CC,10040011.0,,1,"InChI=1S/C17H28N2O2/c1-5-18(6-2)16(20)14-12-9-10-13(11-12)15(14)17(21)19(7-3)8-4/h9-10,12-15H,5-8,11H2,1-4H3/t12?,13?,14-,15-/m1/s1",,R6|,testing,,357,5
+B3DB_classification_6244,zinc5368369,"(1r,2s,3r,4s)-2-n,2-n,3-n,3-n-tetraethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide",CCN(CC)C(=O)[C@@H]1[C@H](C(=O)N(CC)CC)[C@@H]2C=C[C@H]1C2,92261608.0,,1,"InChI=1S/C17H28N2O2/c1-5-18(6-2)16(20)14-12-9-10-13(11-12)15(14)17(21)19(7-3)8-4/h9-10,12-15H,5-8,11H2,1-4H3/t12-,13+,14-,15+",,R24|,testing,,357,5
+B3DB_classification_7138,endomide,"(1s,2r,3s,4s)-2-n,2-n,3-n,3-n-tetraethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide",CCN(CC)C(=O)[C@@H]1[C@H](C(=O)N(CC)CC)[C@@H]2C=C[C@@H]1C2,98070857.0,,1,"InChI=1S/C17H28N2O2/c1-5-18(6-2)16(20)14-12-9-10-13(11-12)15(14)17(21)19(7-3)8-4/h9-10,12-15H,5-8,11H2,1-4H3/t12-,13-,14-,15+/m1/s1",,R27|R30|,testing,,357,5
+B3DB_classification_1586,milnacipran,"(1r,2s)-2-(aminomethyl)-n,n-diethyl-1-phenylcyclopropane-1-carboxamide;hydron;chloride",CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN,65833.0,,1,"InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1",-1.0,R1|R6|R24|R27|R30|,testing,,358,4
+B3DB_classification_3063,"(2s)-2-(aminomethyl)-n,n-diethyl-1-phenylcyclopropane-1-carboxamide","(2s)-2-(aminomethyl)-n,n-diethyl-1-phenylcyclopropane-1-carboxamide",CCN(CC)C(=O)C1(c2ccccc2)C[C@@H]1CN,45039935.0,,1,"InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15?/m1/s1",-1.0,R13|,testing,,358,4
+B3DB_classification_4402,milnacipran,"2-(aminomethyl)-n,n-diethyl-1-phenylcyclopropane-1-carboxamide",CCN(CC)C(=O)C1(c2ccccc2)CC1CN,11622909.0,,1,"InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3",-1.0,R19|R14|R23|R27|R37|,testing,,358,4
+B3DB_classification_7139,milnacipran,"(1r,2r)-2-(aminomethyl)-n,n-diethyl-1-phenylcyclopropane-1-carboxamide",CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1CN,3033806.0,,1,"InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15-/m0/s1",,R27|R30|,testing,,358,4
+B3DB_classification_1606,atolide,2-amino-n-[4-(diethylamino)-2-methylphenyl]benzamide,CCN(CC)c1ccc(NC(=O)c2ccccc2N)c(C)c1,27761.0,,1,"InChI=1S/C18H23N3O/c1-4-21(5-2)14-10-11-17(13(3)12-14)20-18(22)15-8-6-7-9-16(15)19/h6-12H,4-5,19H2,1-3H3,(H,20,22)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,359,1
+B3DB_classification_1610,pridefine,3-benzhydrylidene-1-ethylpyrrolidine;hydron;chloride,CCN1CCC(=C(c2ccccc2)c2ccccc2)C1,31740.0,,1,"InChI=1S/C19H21N/c1-2-20-14-13-18(15-20)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,360,3
+B3DB_classification_5244,prifinium,"3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium",CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C,4905.0,,0,"InChI=1S/C22H28N/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,4-5,16-17H2,1-3H3/q+1",,R14|,testing,,360,3
+B3DB_classification_5324,diphemanil,"4-benzhydrylidene-1,1-dimethylpiperidin-1-ium",C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1,6127.0,,0,"InChI=1S/C20H24N/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/q+1",,R14|R23|R27|,testing,,360,3
+B3DB_classification_1615,blonanserin,"2-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine",CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1,125564.0,,1,"InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,361,1
+B3DB_classification_1616,tiflucarbine,"14-ethyl-7-fluoro-3-methyl-5-thia-10,14-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16)-pentaene",CCN1CCc2[nH]c3cc(F)c4scc(C)c4c3c2C1,65677.0,,1,"InChI=1S/C16H17FN2S/c1-3-19-5-4-12-10(7-19)15-13(18-12)6-11(17)16-14(15)9(2)8-20-16/h6,8,18H,3-5,7H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,362,2
+B3DB_classification_2212,tienocarbine,"3,14-dimethyl-5-thia-10,14-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16)-pentaene",Cc1csc2ccc3[nH]c4c(c3c12)CN(C)CC4,71140.0,,1,"InChI=1S/C15H16N2S/c1-9-8-18-13-4-3-12-15(14(9)13)10-7-17(2)6-5-11(10)16-12/h3-4,8,16H,5-7H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,362,2
+B3DB_classification_1617,fenozolone,"2-ethylimino-5-phenyl-1,3-oxazolidin-4-one",CCN=C1NC(=O)C(c2ccccc2)O1,135436543.0,,1,"InChI=1S/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,363,12
+B3DB_classification_1725,thozalinone,"2-(dimethylamino)-5-phenyl-1,3-oxazol-4-one",CN(C)C1=NC(=O)C(c2ccccc2)O1,12602.0,,1,"InChI=1S/C11H12N2O2/c1-13(2)11-12-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,363,12
+B3DB_classification_2313,pemoline,"2-amino-5-phenyl-1,3-oxazol-4-one",N=C1NC(=O)C(c2ccccc2)O1,4723.0,,1,"InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|,testing,,363,12
+B3DB_classification_2471,cyclazodone,"2-cyclopropylimino-5-phenyl-1,3-oxazolidin-4-one",O=C1NC(=NC2CC2)OC1c1ccccc1,135438121.0,,1,"InChI=1S/C12H12N2O2/c15-11-10(8-4-2-1-3-5-8)16-12(14-11)13-9-6-7-9/h1-5,9-10H,6-7H2,(H,13,14,15)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,363,12
+B3DB_classification_3086,unii-ji5fv0wa1n,"(5s)-2-ethylimino-5-phenyl-1,3-oxazolidin-4-one",CCN=C1NC(=O)[C@H](c2ccccc2)O1,135565199.0,,1,"InChI=1S/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)/t9-/m0/s1",-1.0,R13|R27|R30|,testing,,363,12
+B3DB_classification_3153,thozalinone (tozalinone),"(5s)-2-(dimethylamino)-5-phenyl-1,3-oxazol-4-one",CN(C)C1=NC(=O)[C@H](c2ccccc2)O1,76957098.0,,1,"InChI=1S/C11H12N2O2/c1-13(2)11-12-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3/t9-/m0/s1",-1.0,R13|R27|R30|,testing,,363,12
+B3DB_classification_3664,pemoline,"(5s)-2-imino-5-phenyl-1,3-oxazolidin-4-one",NC1=NC(=O)[C@H](c2ccccc2)O1,906180.0,,1,"InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)/t7-/m0/s1",-1.0,R13|R27|R30|,testing,,363,12
+B3DB_classification_3754,zinc190,"(5s)-2-cyclopropylimino-5-phenyl-1,3-oxazolidin-4-one",O=C1NC(=NC2CC2)O[C@H]1c1ccccc1,135564991.0,,1,"InChI=1S/C12H12N2O2/c15-11-10(8-4-2-1-3-5-8)16-12(14-11)13-9-6-7-9/h1-5,9-10H,6-7H2,(H,13,14,15)/t10-/m0/s1",-1.0,R13|R27|R30|,testing,,363,12
+B3DB_classification_6255,zinc302,"(5r)-2-ethylimino-5-phenyl-1,3-oxazolidin-4-one",CCN=C1NC(=O)[C@@H](c2ccccc2)O1,135564833.0,,1,"InChI=1S/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)/t9-/m1/s1",,R24|,testing,,363,12
+B3DB_classification_6342,zinc2031526,"(5r)-2-(dimethylamino)-5-phenyl-1,3-oxazol-4-one",CN(C)C1=NC(=O)[C@@H](c2ccccc2)O1,76957099.0,,1,"InChI=1S/C11H12N2O2/c1-13(2)11-12-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3/t9-/m1/s1",,R24|,testing,,363,12
+B3DB_classification_6690,unii-7gaq2332nk component nrncyvbfpddjne-ssdottswsa-n,"(5r)-2-imino-5-phenyl-1,3-oxazolidin-4-one",N=C1NC(=O)[C@@H](c2ccccc2)O1,906181.0,,1,"InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)/t7-/m1/s1",,R24|,testing,,363,12
+B3DB_classification_6756,unii-3042he9he8,"(5r)-2-cyclopropylimino-5-phenyl-1,3-oxazolidin-4-one",O=C1NC(=NC2CC2)O[C@@H]1c1ccccc1,135564992.0,,1,"InChI=1S/C12H12N2O2/c15-11-10(8-4-2-1-3-5-8)16-12(14-11)13-9-6-7-9/h1-5,9-10H,6-7H2,(H,13,14,15)/t10-/m1/s1",,R24|,testing,,363,12
+B3DB_classification_1622,tiletamine,2-(ethylamino)-2-thiophen-2-ylcyclohexan-1-one,CCNC1(c2cccs2)CCCCC1=O,26533.0,,1,"InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,testing,,364,4
+B3DB_classification_1905,ketamine,2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one,CNC1(c2ccccc2Cl)CCCCC1=O,3821.0,,1,"InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3",-1.0,R1|R7|R13|R19|R26|R27|R27|R29|R30|R36|,testing,,364,4
+B3DB_classification_6262,tiletamine,(2r)-2-(ethylamino)-2-thiophen-2-ylcyclohexan-1-one,CCN[C@]1(c2cccs2)CCCCC1=O,6604469.0,,1,"InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3/t12-/m1/s1",,R24|R27|R30|,testing,,364,4
+B3DB_classification_6444,esketamine,(2s)-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one,CN[C@]1(c2ccccc2Cl)CCCCC1=O,182137.0,,1,"InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1",,R24|R27|R30|,testing,,364,4
+B3DB_classification_1625,skb_a,4-(ethylaminomethyl)-2-methyl-5-(methylsulfanylmethyl)pyridin-3-ol,CCNCc1c(CSC)cnc(C)c1O,3085156.0,,1,"InChI=1S/C11H18N2OS/c1-4-12-6-10-9(7-15-3)5-13-8(2)11(10)14/h5,12,14H,4,6-7H2,1-3H3",-1.0,R1|R1|R7|R13|R19|R19|R28|R6|R9|R24|R27|R27|R27|R27|R29|R30|R30|R30|R36|,testing,,365,5
+B3DB_classification_2218,pyritinol,5-[[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,14190.0,,1,"InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,365,5
+B3DB_classification_4973,pirisudanol,1-o-[2-(dimethylamino)ethyl] 4-o-[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl] butanedioate,Cc1ncc(COC(=O)CCC(=O)OCCN(C)C)c(CO)c1O,65782.0,,1,"InChI=1S/C16H24N2O6/c1-11-16(22)13(9-19)12(8-17-11)10-24-15(21)5-4-14(20)23-7-6-18(2)3/h8,19,22H,4-7,9-10H2,1-3H3",,R6|,testing,,365,5
+B3DB_classification_5536,pyridoxine,"4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol",Cc1ncc(CO)c(CO)c1O,1054.0,,0,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",,R15|R23|,testing,,365,5
+B3DB_classification_5867,pyridoxal,3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde,Cc1ncc(CO)c(C=O)c1O,1050.0,,0,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",,R23|,testing,,365,5
+B3DB_classification_1627,zylofuramine,(1r)-n-ethyl-1-[(2r)-oxolan-2-yl]-2-phenylethanamine,CCN[C@H](Cc1ccccc1)[C@H]1CCCO1,71129.0,,1,"InChI=1S/C14H21NO/c1-2-15-13(14-9-6-10-16-14)11-12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3/t13-,14-/m1/s1",-1.0,R1|R27|R30|,testing,,366,5
+B3DB_classification_3089,,,CCNC(Cc1ccccc1)[C@@H]1CCCO1,,,1,"InChI=1S/C14H21NO/c1-2-15-13(14-9-6-10-16-14)11-12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3/t13?,14-/m0/s1",-1.0,R13|,testing,,366,5
+B3DB_classification_4414,d-threo-.alpha.-benzyl-n-ethyltetrahydrofurfurylamine,n-ethyl-1-(oxolan-2-yl)-2-phenylethanamine,CCNC(Cc1ccccc1)C1CCCO1,253826.0,,1,"InChI=1S/C14H21NO/c1-2-15-13(14-9-6-10-16-14)11-12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3",-1.0,R19|R6|R27|,testing,,366,5
+B3DB_classification_6259,zinc1708380,(1s)-n-ethyl-1-[(2s)-oxolan-2-yl]-2-phenylethanamine,CCN[C@@H](Cc1ccccc1)[C@@H]1CCCO1,71308304.0,,1,"InChI=1S/C14H21NO/c1-2-15-13(14-9-6-10-16-14)11-12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3/t13-,14-/m0/s1",,R24|,testing,,366,5
+B3DB_classification_7163,zinc1708378,(1s)-n-ethyl-1-[(2r)-oxolan-2-yl]-2-phenylethanamine,CCN[C@@H](Cc1ccccc1)[C@H]1CCCO1,73951897.0,,1,"InChI=1S/C14H21NO/c1-2-15-13(14-9-6-10-16-14)11-12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3/t13-,14+/m0/s1",,R27|R30|,testing,,366,5
+B3DB_classification_1635,bervastatin,"ethyl (e,3s,5r)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate",CCOC(=O)C[C@@H](O)C[C@@H](O)/C=C/C1=C(c2ccc(F)cc2)c2ccccc2OC12CCCC2,6436003.0,,1,"InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m0/s1",-1.0,R1|R27|R30|,testing,,367,7
+B3DB_classification_3095,schembl2301780,"ethyl (e,3s,5s)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate",CCOC(=O)C[C@@H](O)C[C@H](O)/C=C/C1=C(c2ccc(F)cc2)c2ccccc2OC12CCCC2,59242549.0,,1,"InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22+/m1/s1",-1.0,R13|,testing,,367,7
+B3DB_classification_3096,,,CCOC(=O)C[C@@H](O)C[C@H](O)/C=C\C1=C(c2ccc(F)cc2)c2ccccc2OC12CCCC2,,,1,"InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13-/t21-,22+/m1/s1",-1.0,R13|,testing,,367,7
+B3DB_classification_4417,bervastatin,"ethyl 7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate",CCOC(=O)CC(O)CC(O)C=CC1=C(c2ccc(F)cc2)c2ccccc2OC12CCCC2,72241599.0,,1,"InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3",-1.0,R19|R27|,testing,,367,7
+B3DB_classification_4817,chembl2218915,"ethyl (e)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate",CCOC(=O)CC(O)CC(O)/C=C/C1=C(c2ccc(F)cc2)c2ccccc2OC12CCCC2,9912369.0,,1,"InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+",,R6|,testing,,367,7
+B3DB_classification_6264,unii-057sf9c1uz component zadjrrfmooachl-wrbweijpsa-n,"ethyl (e,3r,5s)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate",CCOC(=O)C[C@H](O)C[C@H](O)/C=C/C1=C(c2ccc(F)cc2)c2ccccc2OC12CCCC2,6918165.0,,1,"InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m1/s1",,R24|,testing,,367,7
+B3DB_classification_7172,bervastatin,"ethyl (3r,5s)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate",CCOC(=O)C[C@H](O)C[C@H](O)C=CC1=C(c2ccc(F)cc2)c2ccccc2OC12CCCC2,90840334.0,,1,"InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/t21-,22-/m1/s1",,R27|R30|,testing,,367,7
+B3DB_classification_1636,flubanilate,ethyl n-[2-(dimethylamino)ethyl]-n-[3-(trifluoromethyl)phenyl]carbamate,CCOC(=O)N(CCN(C)C)c1cccc(C(F)(F)F)c1,172309.0,,1,"InChI=1S/C14H19F3N2O2/c1-4-21-13(20)19(9-8-18(2)3)12-7-5-6-11(10-12)14(15,16)17/h5-7,10H,4,8-9H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,368,1
+B3DB_classification_1640,carbocloral,"ethyl n-(2,2,2-trichloro-1-hydroxyethyl)carbamate",CCOC(=O)NC(O)C(Cl)(Cl)Cl,10944.0,,1,"InChI=1S/C5H8Cl3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,369,6
+B3DB_classification_1899,mecloralurea,"1-methyl-3-(2,2,2-trichloro-1-hydroxyethyl)urea",CNC(=O)NC(O)C(Cl)(Cl)Cl,71808.0,,1,"InChI=1S/C4H7Cl3N2O2/c1-8-3(11)9-2(10)4(5,6)7/h2,10H,1H3,(H2,8,9,11)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,369,6
+B3DB_classification_3098,(s)-carbocloral,"ethyl n-[(1s)-2,2,2-trichloro-1-hydroxyethyl]carbamate",CCOC(=O)N[C@@H](O)C(Cl)(Cl)Cl,6999805.0,,1,"InChI=1S/C5H8Cl3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11)/t3-/m0/s1",-1.0,R13|,testing,,369,6
+B3DB_classification_3269,(s)-mecloralurea,"1-methyl-3-[(1s)-2,2,2-trichloro-1-hydroxyethyl]urea",CNC(=O)N[C@@H](O)C(Cl)(Cl)Cl,1614700.0,,1,"InChI=1S/C4H7Cl3N2O2/c1-8-3(11)9-2(10)4(5,6)7/h2,10H,1H3,(H2,8,9,11)/t2-/m0/s1",-1.0,R13|,testing,,369,6
+B3DB_classification_6266,(r)-carbocloral,"ethyl n-[(1r)-2,2,2-trichloro-1-hydroxyethyl]carbamate",CCOC(=O)N[C@H](O)C(Cl)(Cl)Cl,6993779.0,,1,"InChI=1S/C5H8Cl3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11)/t3-/m1/s1",,R24|R27|R30|,testing,,369,6
+B3DB_classification_6420,mecloralurea,"1-methyl-3-[(1r)-2,2,2-trichloro-1-hydroxyethyl]urea",CNC(=O)N[C@H](O)C(Cl)(Cl)Cl,1547471.0,,1,"InChI=1S/C4H7Cl3N2O2/c1-8-3(11)9-2(10)4(5,6)7/h2,10H,1H3,(H2,8,9,11)/t2-/m1/s1",,R24|R27|R30|,testing,,369,6
+B3DB_classification_1642,ezogabine,ethyl n-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N,121892.0,,1,"InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)",-1.0,R1|R13|R19|R6|R23|R24|R27|R27|R27|R30|R30|,testing,,370,2
+B3DB_classification_5233,flupirtine,ethyl n-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,53276.0,,1,"InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)",,R14|R23|,testing,,370,2
+B3DB_classification_1654,etazepine,11-ethoxy-5-methyl-11h-benzo[c][1]benzazepin-6-one,CCOC1c2ccccc2C(=O)N(C)c2ccccc21,65662.0,,1,"InChI=1S/C17H17NO2/c1-3-20-16-12-8-4-5-9-13(12)17(19)18(2)15-11-7-6-10-14(15)16/h4-11,16H,3H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,371,3
+B3DB_classification_3109,(s)-etazepine,(11s)-11-ethoxy-5-methyl-11h-benzo[c][1]benzazepin-6-one,CCO[C@H]1c2ccccc2C(=O)N(C)c2ccccc21,76956926.0,,1,"InChI=1S/C17H17NO2/c1-3-20-16-12-8-4-5-9-13(12)17(19)18(2)15-11-7-6-10-14(15)16/h4-11,16H,3H2,1-2H3/t16-/m0/s1",-1.0,R13|,testing,,371,3
+B3DB_classification_6276,(r)-etazepine,(11r)-11-ethoxy-5-methyl-11h-benzo[c][1]benzazepin-6-one,CCO[C@@H]1c2ccccc2C(=O)N(C)c2ccccc21,76956927.0,,1,"InChI=1S/C17H17NO2/c1-3-20-16-12-8-4-5-9-13(12)17(19)18(2)15-11-7-6-10-14(15)16/h4-11,16H,3H2,1-2H3/t16-/m1/s1",,R24|R27|R30|,testing,,371,3
+B3DB_classification_1655,lirequinil,"10-chloro-1-[(3s)-3-ethoxypyrrolidine-1-carbonyl]-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one",CCO[C@H]1CCN(C(=O)c2cc(-c3ccccc3)c(=O)n3c2-c2cc(Cl)ccc2CC3)C1,3045375.0,,1,"InChI=1S/C26H25ClN2O3/c1-2-32-20-11-12-28(16-20)25(30)23-15-22(17-6-4-3-5-7-17)26(31)29-13-10-18-8-9-19(27)14-21(18)24(23)29/h3-9,14-15,20H,2,10-13,16H2,1H3/t20-/m0/s1",-1.0,R1|R13|R6|R27|R27|R30|R30|,testing,,372,3
+B3DB_classification_4425,lirequinil,"10-chloro-1-(3-ethoxypyrrolidine-1-carbonyl)-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one",CCOC1CCN(C(=O)c2cc(-c3ccccc3)c(=O)n3c2-c2cc(Cl)ccc2CC3)C1,14770132.0,,1,"InChI=1S/C26H25ClN2O3/c1-2-32-20-11-12-28(16-20)25(30)23-15-22(17-6-4-3-5-7-17)26(31)29-13-10-18-8-9-19(27)14-21(18)24(23)29/h3-9,14-15,20H,2,10-13,16H2,1H3",-1.0,R19|R27|,testing,,372,3
+B3DB_classification_6275,,,CCO[C@@H]1CCN(C(=O)c2cc(-c3ccccc3)c(=O)n3c2-c2cc(Cl)ccc2CC3)C1,,,1,"InChI=1S/C26H25ClN2O3/c1-2-32-20-11-12-28(16-20)25(30)23-15-22(17-6-4-3-5-7-17)26(31)29-13-10-18-8-9-19(27)14-21(18)24(23)29/h3-9,14-15,20H,2,10-13,16H2,1H3/t20-/m1/s1",,R24|,testing,,372,3
+B3DB_classification_1662,fluoresone,1-ethylsulfonyl-4-fluorobenzene,CCS(=O)(=O)c1ccc(F)cc1,71814.0,,1,"InChI=1S/C8H9FO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,373,1
+B3DB_classification_1665,ethambutol,(2s)-2-[2-[[(2s)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol,CC[C@@H](CO)NCCN[C@@H](CC)CO,14052.0,,0,"InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1",-1.0,R1|R13|R27|R30|,testing,,374,4
+B3DB_classification_4348,ritonavir,2-[2-(1-hydroxybutan-2-ylamino)ethylamino]butan-1-ol,CCC(CO)NCCNC(CC)CO,3279.0,,0,"InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3",-1.0,R19|R28|R23|R27|R36|,testing,,374,4
+B3DB_classification_5023,unii-jv86y0civf,(2r)-2-[2-[[(2r)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol,CC[C@H](CO)NCCN[C@H](CC)CO,470071.0,,0,"InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m1/s1",,R9|R24|R27|,testing,,374,4
+B3DB_classification_7191,meso-ethambutol,(2s)-2-[2-[[(2r)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol,CC[C@H](CO)NCCN[C@@H](CC)CO,470072.0,,1,"InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10+",,R27|,testing,,374,4
+B3DB_classification_1690,bretylium,(2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate,CC[N+](C)(C)Cc1ccccc1Br,2431.0,,0,"InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1",-1.0,R1|R13|R28|R9|R27|R27|R27|R30|R36|,testing,,375,1
+B3DB_classification_1692,tofisoline,"[1-(3,4-dimethoxyphenyl)-4-ethyl-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]azanide",CCc1c(C)[n+]([NH-])c(-c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc12,72149.0,,1,"InChI=1S/C22H26N2O4/c1-7-15-13(2)24(23)22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,23H,7H2,1-6H3",-1.0,R1|R6|R27|R30|,testing,,376,1
+B3DB_classification_1693,molindone,"3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydroindol-4-one",CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,23897.0,,1,"InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3",-1.0,R1|R19|R6|R14|R15|R23|R26|R27|R27|R30|,testing,,377,6
+B3DB_classification_1694,piquindone,"(4as,8as)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1h-pyrrolo[2,3-g]isoquinolin-4-one",CCc1c(C)[nH]c2c1C(=O)[C@@H]1CN(C)CC[C@H]1C2,121903.0,,1,"InChI=1S/C15H22N2O/c1-4-11-9(2)16-13-7-10-5-6-17(3)8-12(10)15(18)14(11)13/h10,12,16H,4-8H2,1-3H3/t10-,12+/m0/s1",-1.0,R1|R13|R6|R27|R30|,testing,,377,6
+B3DB_classification_3144,molindone,"(5s)-3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydroindol-4-one",CCc1c(C)[nH]c2c1C(=O)[C@H](CN1CCOCC1)CC2,6604347.0,,1,"InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3/t12-/m0/s1",-1.0,R13|R27|R30|,testing,,377,6
+B3DB_classification_4429,piquindone,"3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1h-pyrrolo[2,3-g]isoquinolin-4-one",CCc1c(C)[nH]c2c1C(=O)C1CN(C)CCC1C2,5249961.0,,1,"InChI=1S/C15H22N2O/c1-4-11-9(2)16-13-7-10-5-6-17(3)8-12(10)15(18)14(11)13/h10,12,16H,4-8H2,1-3H3",-1.0,R19|R27|,testing,,377,6
+B3DB_classification_6332,schembl147024,"(5r)-3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydroindol-4-one",CCc1c(C)[nH]c2c1C(=O)[C@@H](CN1CCOCC1)CC2,29935496.0,,1,"InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3/t12-/m1/s1",,R24|,testing,,377,6
+B3DB_classification_6333,piquindone,,CCc1c(C)[nH]c2c1C(=O)[C@@H]1CN(C)CC[C@@H]1C2,,,1,"InChI=1S/C15H22N2O/c1-4-11-9(2)16-13-7-10-5-6-17(3)8-12(10)15(18)14(11)13/h10,12,16H,4-8H2,1-3H3/t10-,12-/m1/s1",,R24|R27|R30|,testing,,377,6
+B3DB_classification_1698,fasiplon,"3-(6-ethyl-7-methoxy-5-methylimidazo[1,2-a]pyrimidin-2-yl)-5-methyl-1,2,4-oxadiazole",CCc1c(OC)nc2nc(-c3noc(C)n3)cn2c1C,208954.0,,1,"InChI=1S/C13H15N5O2/c1-5-9-7(2)18-6-10(11-14-8(3)20-17-11)15-13(18)16-12(9)19-4/h6H,5H2,1-4H3",-1.0,R1|R13|R19|R6|R27|R27|R27|R30|R30|,testing,,378,3
+B3DB_classification_1699,divaplon,"(6-ethyl-7-methoxy-5-methylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone",CCc1c(OC)nc2nc(C(=O)c3ccccc3)cn2c1C,65822.0,,1,"InChI=1S/C17H17N3O2/c1-4-13-11(2)20-10-14(18-17(20)19-16(13)22-3)15(21)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3",-1.0,R1|R13|R19|R6|R27|R27|R27|R30|R30|,testing,,378,3
+B3DB_classification_2085,taniplon,"3-(5-methoxy-6,7,8,9-tetrahydroimidazo[1,2-a]quinazolin-2-yl)-5-methyl-1,2,4-oxadiazole",COc1nc2nc(-c3noc(C)n3)cn2c2c1CCCC2,3086516.0,,1,"InChI=1S/C14H15N5O2/c1-8-15-12(18-21-8)10-7-19-11-6-4-3-5-9(11)13(20-2)17-14(19)16-10/h7H,3-6H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,378,3
+B3DB_classification_1702,etaqualone,3-(2-ethylphenyl)-2-methylquinazolin-4-one,CCc1ccccc1-n1c(C)nc2ccccc2c1=O,23914.0,,1,"InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,379,6
+B3DB_classification_2204,piriqualone,3-(2-methylphenyl)-2-[(e)-2-pyridin-2-ylethenyl]quinazolin-4-one,Cc1ccccc1-n1c(/C=C/c2ccccn2)nc2ccccc2c1=O,6015423.0,,1,"InChI=1S/C22H17N3O/c1-16-8-2-5-12-20(16)25-21(14-13-17-9-6-7-15-23-17)24-19-11-4-3-10-18(19)22(25)26/h2-15H,1H3/b14-13+",-1.0,R1|R13|R27|R27|R30|R30|,testing,,379,6
+B3DB_classification_2205,morphine,2-methyl-3-(2-methylphenyl)quinazolin-4-one,Cc1ccccc1-n1c(C)nc2ccccc2c1=O,6292.0,,1,"InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|R36|,testing,,379,6
+B3DB_classification_2214,mecloqualone,3-(2-chlorophenyl)-2-methylquinazolin-4-one,Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl,9567.0,,1,"InChI=1S/C15H11ClN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,379,6
+B3DB_classification_4591,piriqualone,3-(2-methylphenyl)-2-(2-pyridin-2-ylethenyl)quinazolin-4-one,Cc1ccccc1-n1c(C=Cc2ccccn2)nc2ccccc2c1=O,63114.0,,1,"InChI=1S/C22H17N3O/c1-16-8-2-5-12-20(16)25-21(14-13-17-9-6-7-15-23-17)24-19-11-4-3-10-18(19)22(25)26/h2-15H,1H3",-1.0,R19|R27|,testing,,379,6
+B3DB_classification_4971,piriqualone,3-(2-methylphenyl)-2-[(z)-2-pyridin-2-ylethenyl]quinazolin-4-one,Cc1ccccc1-n1c(/C=C\c2ccccn2)nc2ccccc2c1=O,36791339.0,,1,"InChI=1S/C22H17N3O/c1-16-8-2-5-12-20(16)25-21(14-13-17-9-6-7-15-23-17)24-19-11-4-3-10-18(19)22(25)26/h2-15H,1H3/b14-13-",,R6|R24|,testing,,379,6
+B3DB_classification_1719,bromamid,"3-(4-bromoanilino)-n,n-dimethylpropanamide",CN(C)C(=O)CCNc1ccc(Br)cc1,68839.0,,1,"InChI=1S/C11H15BrN2O/c1-14(2)11(15)7-8-13-10-5-3-9(12)4-6-10/h3-6,13H,7-8H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,380,1
+B3DB_classification_1723,cericlamine,"3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropan-1-ol;hydron;chloride",CN(C)C(C)(CO)Cc1ccc(Cl)c(Cl)c1,131074.0,,1,"InChI=1S/C12H17Cl2NO/c1-12(8-16,15(2)3)7-9-4-5-10(13)11(14)6-9/h4-6,16H,7-8H2,1-3H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,testing,,381,3
+B3DB_classification_6371,unii-67x231s15e,"(2s)-3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropan-1-ol",CN(C)[C@](C)(CO)Cc1ccc(Cl)c(Cl)c1,10445397.0,,1,"InChI=1S/C12H17Cl2NO/c1-12(8-16,15(2)3)7-9-4-5-10(13)11(14)6-9/h4-6,16H,7-8H2,1-3H3/t12-/m0/s1",,R24|,testing,,381,3
+B3DB_classification_7261,cericlamine,"(2r)-3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropan-1-ol",CN(C)[C@@](C)(CO)Cc1ccc(Cl)c(Cl)c1,76972276.0,,1,"InChI=1S/C12H17Cl2NO/c1-12(8-16,15(2)3)7-9-4-5-10(13)11(14)6-9/h4-6,16H,7-8H2,1-3H3/t12-/m1/s1",,R27|R30|,testing,,381,3
+B3DB_classification_1728,flucindol,"6,8-difluoro-n,n-dimethyl-2,3,4,9-tetrahydro-1h-carbazol-3-amine",CN(C)C1CCc2[nH]c3c(F)cc(F)cc3c2C1,38531.0,,1,"InChI=1S/C14H16F2N2/c1-18(2)9-3-4-13-10(7-9)11-5-8(15)6-12(16)14(11)17-13/h5-6,9,17H,3-4,7H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,382,5
+B3DB_classification_1729,cyclindole,"n,n-dimethyl-2,3,4,9-tetrahydro-1h-carbazol-3-amine",CN(C)C1CCc2[nH]c3ccccc3c2C1,36082.0,,1,"InChI=1S/C14H18N2/c1-16(2)10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14/h3-6,10,15H,7-9H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,382,5
+B3DB_classification_3199,zinc312,"(3s)-6,8-difluoro-n,n-dimethyl-2,3,4,9-tetrahydro-1h-carbazol-3-amine",CN(C)[C@H]1CCc2[nH]c3c(F)cc(F)cc3c2C1,76967736.0,,1,"InChI=1S/C14H16F2N2/c1-18(2)9-3-4-13-10(7-9)11-5-8(15)6-12(16)14(11)17-13/h5-6,9,17H,3-4,7H2,1-2H3/t9-/m0/s1",-1.0,R13|R27|R30|,testing,,382,5
+B3DB_classification_3200,cyclindole (ciclindole),"(3s)-n,n-dimethyl-2,3,4,9-tetrahydro-1h-carbazol-3-amine",CN(C)[C@H]1CCc2[nH]c3ccccc3c2C1,76965255.0,,1,"InChI=1S/C14H18N2/c1-16(2)10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14/h3-6,10,15H,7-9H2,1-2H3/t10-/m0/s1",-1.0,R13|R24|R27|R30|,testing,,382,5
+B3DB_classification_6365,zinc2007119,"(3r)-6,8-difluoro-n,n-dimethyl-2,3,4,9-tetrahydro-1h-carbazol-3-amine",CN(C)[C@@H]1CCc2[nH]c3c(F)cc(F)cc3c2C1,76967737.0,,1,"InChI=1S/C14H16F2N2/c1-18(2)9-3-4-13-10(7-9)11-5-8(15)6-12(16)14(11)17-13/h5-6,9,17H,3-4,7H2,1-2H3/t9-/m1/s1",,R24|,testing,,382,5
+B3DB_classification_1735,medifoxamine,"n,n-dimethyl-2,2-diphenoxyethanamine",CN(C)CC(Oc1ccccc1)Oc1ccccc1,36109.0,,1,"InChI=1S/C16H19NO2/c1-17(2)13-16(18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,383,1
+B3DB_classification_1740,spiroxepin,"n,n-dimethyl-1-spiro[1,3-dioxolane-2,11'-6h-benzo[c][1]benzoxepine]-4-ylmethanamine",CN(C)CC1COC2(O1)c1ccccc1COc1ccccc12,68674.0,,1,"InChI=1S/C19H21NO3/c1-20(2)11-15-13-22-19(23-15)16-8-4-3-7-14(16)12-21-18-10-6-5-9-17(18)19/h3-10,15H,11-13H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,384,4
+B3DB_classification_3169,,,CN(C)C[C@H]1COC2(O1)c1ccccc1COc1ccccc12,,,1,"InChI=1S/C19H21NO3/c1-20(2)11-15-13-22-19(23-15)16-8-4-3-7-14(16)12-21-18-10-6-5-9-17(18)19/h3-10,15H,11-13H2,1-2H3/t15-,19?/m0/s1",-1.0,R13|,testing,,384,4
+B3DB_classification_6353,unii-80o018lgci component cmebtcwurhmcee-dnvcbolysa-n,"n,n-dimethyl-1-[(2r,4r)-spiro[1,3-dioxolane-2,11'-6h-benzo[c][1]benzoxepine]-4-yl]methanamine",CN(C)C[C@@H]1CO[C@@]2(O1)c1ccccc1COc1ccccc12,76967825.0,,1,"InChI=1S/C19H21NO3/c1-20(2)11-15-13-22-19(23-15)16-8-4-3-7-14(16)12-21-18-10-6-5-9-17(18)19/h3-10,15H,11-13H2,1-2H3/t15-,19-/m1/s1",,R24|,testing,,384,4
+B3DB_classification_7260,unii-80o018lgci component cmebtcwurhmcee-hnayvobhsa-n,"n,n-dimethyl-1-[(2r,4s)-spiro[1,3-dioxolane-2,11'-6h-benzo[c][1]benzoxepine]-4-yl]methanamine",CN(C)C[C@H]1CO[C@@]2(O1)c1ccccc1COc1ccccc12,76967822.0,,1,"InChI=1S/C19H21NO3/c1-20(2)11-15-13-22-19(23-15)16-8-4-3-7-14(16)12-21-18-10-6-5-9-17(18)19/h3-10,15H,11-13H2,1-2H3/t15-,19+/m0/s1",,R27|R30|,testing,,384,4
+B3DB_classification_1743,indriline,"n,n-dimethyl-2-(1-phenylinden-1-yl)ethanamine",CN(C)CCC1(c2ccccc2)C=Cc2ccccc21,23878.0,,1,"InChI=1S/C19H21N/c1-20(2)15-14-19(17-9-4-3-5-10-17)13-12-16-8-6-7-11-18(16)19/h3-13H,14-15H2,1-2H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,testing,,385,3
+B3DB_classification_6351,zinc5062865,"n,n-dimethyl-2-[(1s)-1-phenylinden-1-yl]ethanamine",CN(C)CC[C@@]1(c2ccccc2)C=Cc2ccccc21,76962258.0,,1,"InChI=1S/C19H21N/c1-20(2)15-14-19(17-9-4-3-5-10-17)13-12-16-8-6-7-11-18(16)19/h3-13H,14-15H2,1-2H3/t19-/m1/s1",,R24|,testing,,385,3
+B3DB_classification_7259,zinc1678256,"n,n-dimethyl-2-[(1r)-1-phenylinden-1-yl]ethanamine",CN(C)CC[C@]1(c2ccccc2)C=Cc2ccccc21,76962259.0,,1,"InChI=1S/C19H21N/c1-20(2)15-14-19(17-9-4-3-5-10-17)13-12-16-8-6-7-11-18(16)19/h3-13H,14-15H2,1-2H3/t19-/m0/s1",,R27|R30|,testing,,385,3
+B3DB_classification_1763,deanol,2-(dimethylamino)ethanol,CN(C)CCO,7902.0,,1,"InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R30|R30|,testing,,386,1
+B3DB_classification_1764,cyprodenate,2-(dimethylamino)ethyl 3-cyclohexylpropanoate,CN(C)CCOC(=O)CCC1CCCCC1,71875.0,,1,"InChI=1S/C13H25NO2/c1-14(2)10-11-16-13(15)9-8-12-6-4-3-5-7-12/h12H,3-11H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,387,1
+B3DB_classification_1769,ramciclane,"2-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-n,n-dimethylethanamine",CN(C)CCOC1(Cc2ccccc2)CC2CCC1(C)C2(C)C,3052772.0,,1,"InChI=1S/C21H33NO/c1-19(2)18-11-12-20(19,3)21(16-18,23-14-13-22(4)5)15-17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3",-1.0,R1|R13|R19|R27|R27|R30|,testing,,388,4
+B3DB_classification_4840,schembl2108206,"2-[[(1r,4r)-2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-n,n-dimethylethanamine",CN(C)CCOC1(Cc2ccccc2)C[C@H]2CC[C@]1(C)C2(C)C,20055385.0,,1,"InChI=1S/C21H33NO/c1-19(2)18-11-12-20(19,3)21(16-18,23-14-13-22(4)5)15-17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3/t18-,20-,21?/m1/s1",,R6|,testing,,388,4
+B3DB_classification_6346,unii-i8ab3p944k component xazvhbvujrrlhh-nrsptqnisa-n,"2-[[(1r,2r,4r)-2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-n,n-dimethylethanamine",CN(C)CCO[C@@]1(Cc2ccccc2)C[C@H]2CC[C@]1(C)C2(C)C,76960606.0,,1,"InChI=1S/C21H33NO/c1-19(2)18-11-12-20(19,3)21(16-18,23-14-13-22(4)5)15-17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3/t18-,20-,21+/m1/s1",,R24|,testing,,388,4
+B3DB_classification_7257,ramciclane,"2-[[(1s,2s,4r)-2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-n,n-dimethylethanamine",CN(C)CCO[C@]1(Cc2ccccc2)C[C@H]2CC[C@@]1(C)C2(C)C,76960612.0,,1,"InChI=1S/C21H33NO/c1-19(2)18-11-12-20(19,3)21(16-18,23-14-13-22(4)5)15-17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3/t18-,20+,21-/m1/s1",,R27|R30|,testing,,388,4
+B3DB_classification_1791,ampyzine,"n,n-dimethylpyrazin-2-amine",CN(C)c1cnccn1,23483.0,,1,"InChI=1S/C6H9N3/c1-9(2)6-5-7-3-4-8-6/h3-5H,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,389,1
+B3DB_classification_1795,azipramine,"2-(1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17),15-heptaen-16-yl)-n-benzyl-n-methylethanamine",CN(CCc1cc2cccc3c2n1-c1ccccc1CC3)Cc1ccccc1,65468.0,,1,"InChI=1S/C26H26N2/c1-27(19-20-8-3-2-4-9-20)17-16-24-18-23-12-7-11-22-15-14-21-10-5-6-13-25(21)28(24)26(22)23/h2-13,18H,14-17,19H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,390,1
+B3DB_classification_1796,streptozocin,"1-methyl-1-nitroso-3-[(2s,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea",CN(N=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O,29327.0,,0,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1",-1.0,R1|R15|R27|R30|,testing,,391,6
+B3DB_classification_4458,ethosuximide,"1-methyl-1-nitroso-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea",CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,5300.0,,0,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)",-1.0,R19|R28|R27|R36|,testing,,391,6
+B3DB_classification_5028,beta-streptozocin,"1-methyl-1-nitroso-3-[(2r,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea",CN(N=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,7067772.0,,0,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7-/m1/s1",,R9|R24|,testing,,391,6
+B3DB_classification_5609,hms3373j14,"3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-n-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide",CC(=O)Nc1c(I)c(C(=O)NC2C(O)OC(CO)C(O)C2O)c(I)c(N(C)C(C)=O)c1I,342467.0,,0,"InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)",,R23|,testing,,391,6
+B3DB_classification_5762,streptozocin,,CN(N=O)C(=O)NC1COC(CO)C(O)C1O,,,0,"InChI=1S/C8H15N3O6/c1-11(10-16)8(15)9-4-3-17-5(2-12)7(14)6(4)13/h4-7,12-14H,2-3H2,1H3,(H,9,15)",,R23|,testing,,391,6
+B3DB_classification_7279,zinc3831470,"1-methyl-1-nitroso-3-[(2s,3r,4s,5s,6s)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea",CN(N=O)C(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1O,124303415.0,,0,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4+,5+,6-,7-/m0/s1",,R27|,testing,,391,6
+B3DB_classification_1805,dichlormezanone,"2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one",CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)c(Cl)c1,71209.0,,1,"InChI=1S/C11H11Cl2NO3S/c1-14-10(15)4-5-18(16,17)11(14)7-2-3-8(12)9(13)6-7/h2-3,6,11H,4-5H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,392,5
+B3DB_classification_1806,chlormezanone,"2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one",CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,2717.0,,1,"InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|,testing,,392,5
+B3DB_classification_3203,zinc212,"(2s)-2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one",CN1C(=O)CCS(=O)(=O)[C@H]1c1ccc(Cl)c(Cl)c1,76970791.0,,1,"InChI=1S/C11H11Cl2NO3S/c1-14-10(15)4-5-18(16,17)11(14)7-2-3-8(12)9(13)6-7/h2-3,6,11H,4-5H2,1H3/t11-/m0/s1",-1.0,R13|R27|R30|,testing,,392,5
+B3DB_classification_3204,(s)-chlormezanone,"(2s)-2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one",CN1C(=O)CCS(=O)(=O)[C@H]1c1ccc(Cl)cc1,6603760.0,,1,"InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3/t11-/m0/s1",-1.0,R13|R24|R27|R30|,testing,,392,5
+B3DB_classification_6377,zinc1999513,"(2r)-2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one",CN1C(=O)CCS(=O)(=O)[C@@H]1c1ccc(Cl)c(Cl)c1,76970790.0,,1,"InChI=1S/C11H11Cl2NO3S/c1-14-10(15)4-5-18(16,17)11(14)7-2-3-8(12)9(13)6-7/h2-3,6,11H,4-5H2,1H3/t11-/m1/s1",,R24|,testing,,392,5
+B3DB_classification_1816,lobeline,2-[6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone,CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1,3945.0,,1,"InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,393,3
+B3DB_classification_3253,lobeline,"2-[(2s,6s)-6-[(2s)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone",CN1[C@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,929049.0,,1,"InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20-,21-/m0/s1",-1.0,R13|R27|R30|,testing,,393,3
+B3DB_classification_6413,lobeline,"2-[(2r,6s)-6-[(2r)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone",CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1,688025.0,,1,"InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21+/m0/s1",,R24|,testing,,393,3
+B3DB_classification_1817,methyclothiazide,"6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide",CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,4121.0,,0,"InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)",-1.0,R1|R14|R23|R27|R30|,testing,,394,20
+B3DB_classification_1818,polythiazide,"6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide",CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,4870.0,,0,"InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)",-1.0,R1|R14|R23|R27|R30|,testing,,394,20
+B3DB_classification_2338,trichlormethiazide,"6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2h-1lambda6,2,4-benzothiadiazine-7-sulfonamide",NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,5560.0,,0,"InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)",-1.0,R1|R14|R23|R27|R30|,testing,,394,20
+B3DB_classification_2339,chlorothiazide sodium,"6-chloro-1,1-dioxo-4h-1lambda6,2,4-benzothiadiazine-7-sulfonamide",NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O,2720.0,,0,"InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)",-1.0,R1|R13|R19|R28|R9|R14|R23|R23|R24|R27|R27|R27|R30|R34|R36|,testing,,394,20
+B3DB_classification_3251,schembl27178,"(3s)-6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide",CN1[C@@H](CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,12309469.0,,0,"InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)/t9-/m0/s1",-1.0,R13|,testing,,394,20
+B3DB_classification_3252,schembl27910,"(3s)-6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide",CN1[C@@H](CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,12876779.0,,0,"InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)/t10-/m0/s1",-1.0,R13|,testing,,394,20
+B3DB_classification_3691,schembl25493,"(3s)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2h-1lambda6,2,4-benzothiadiazine-7-sulfonamide",NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)NS2(=O)=O,12444480.0,,0,"InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m0/s1",-1.0,R13|,testing,,394,20
+B3DB_classification_5121,buthiazide,"6-chloro-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2h-1lambda6,2,4-benzothiadiazine-7-sulfonamide",CC(C)CC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,16274.0,,0,"InChI=1S/C11H16ClN3O4S2/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17)",,R14|,testing,,394,20
+B3DB_classification_5146,bemetizide,"6-chloro-1,1-dioxo-3-(1-phenylethyl)-3,4-dihydro-2h-1lambda6,2,4-benzothiadiazine-7-sulfonamide",CC(c1ccccc1)C1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,72070.0,,0,"InChI=1S/C15H16ClN3O4S2/c1-9(10-5-3-2-4-6-10)15-18-12-7-11(16)13(24(17,20)21)8-14(12)25(22,23)19-15/h2-9,15,18-19H,1H3,(H2,17,20,21)",,R14|,testing,,394,20
+B3DB_classification_5183,quinethazone,"7-chloro-2-ethyl-4-oxo-2,3-dihydro-1h-quinazoline-6-sulfonamide",CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,6307.0,,0,"InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)",,R14|R23|,testing,,394,20
+B3DB_classification_5343,metolazone,"7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide",Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,4170.0,,0,"InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)",,R14|R15|R23|,testing,,394,20
+B3DB_classification_5372,bendroflumethiazide,"3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2h-1lambda6,2,4-benzothiadiazine-7-sulfonamide",NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,2315.0,,0,"InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)",,R14|R23|,testing,,394,20
+B3DB_classification_5373,cyclothiazide,"3-(2-bicyclo[2.2.1]hept-5-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2h-1lambda6,2,4-benzothiadiazine-7-sulfonamide",NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,2910.0,,0,"InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)",,R14|R23|,testing,,394,20
+B3DB_classification_5374,benzthiazide,"3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4h-1lambda6,2,4-benzothiadiazine-7-sulfonamide",NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O,2343.0,,0,"InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)",,R14|R23|,testing,,394,20
+B3DB_classification_5375,fenquizone,"7-chloro-4-oxo-2-phenyl-2,3-dihydro-1h-quinazoline-6-sulfonamide",NS(=O)(=O)c1cc2c(cc1Cl)NC(c1ccccc1)NC2=O,68548.0,,0,"InChI=1S/C14H12ClN3O3S/c15-10-7-11-9(6-12(10)22(16,20)21)14(19)18-13(17-11)8-4-2-1-3-5-8/h1-7,13,17H,(H,18,19)(H2,16,20,21)",,R14|,testing,,394,20
+B3DB_classification_7309,zinc1530907,"(3r)-6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide",CN1[C@H](CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,12876778.0,,1,"InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)/t10-/m1/s1",,R27|,testing,,394,20
+B3DB_classification_7589,bidd:gt0410,"(2s)-7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide",Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N[C@@H]1C,28125490.0,,1,"InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)/t10-/m0/s1",,R27|,testing,,394,20
+B3DB_classification_7643,2-chloro-5-[(1s)-1-hydroxy-3-oxo-2h-isoindol-1-yl]benzenesulfonamide,2-chloro-5-[(1s)-1-hydroxy-3-oxo-2h-isoindol-1-yl]benzenesulfonamide,NS(=O)(=O)c1cc([C@@]2(O)NC(=O)c3ccccc32)ccc1Cl,688424.0,,1,"InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/t14-/m0/s1",,R27|,testing,,394,20
+B3DB_classification_7644,(s)-bendroflumethiazide,"(3s)-3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2h-1lambda6,2,4-benzothiadiazine-7-sulfonamide",NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)NS2(=O)=O,6604206.0,,1,"InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/t14-/m0/s1",,R27|,testing,,394,20
+B3DB_classification_7645,,,NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](CN1CCCC1)NS2(=O)=O,,,1,"InChI=1S/C12H17ClN4O4S2/c13-8-5-9-11(6-10(8)22(14,18)19)23(20,21)16-12(15-9)7-17-3-1-2-4-17/h5-6,12,15-16H,1-4,7H2,(H2,14,18,19)/t12-/m0/s1",,R27|,testing,,394,20
+B3DB_classification_1822,fenobam,1-(3-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea,CN1CC(=O)NC1=NC(=O)Nc1cccc(Cl)c1,135497698.0,,1,"InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,395,1
+B3DB_classification_1824,mptp,"1-methyl-4-phenyl-3,6-dihydro-2h-pyridine",CN1CC=C(c2ccccc2)CC1,1388.0,,1,"InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3",-1.0,R1|R13|R27|R30|,testing,,396,1
+B3DB_classification_1861,pipofezine,"5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazine",CN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1,159977.0,,1,"InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,397,1
+B3DB_classification_1862,sifaprazine,1-(2-benzylphenyl)-4-methylpiperazine,CN1CCN(c2ccccc2Cc2ccccc2)CC1,3058753.0,,1,"InChI=1S/C18H22N2/c1-19-11-13-20(14-12-19)18-10-6-5-9-17(18)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,398,2
+B3DB_classification_2186,delfaprazine,1-(2-benzyl-5-methylphenyl)piperazine,Cc1ccc(Cc2ccccc2)c(N2CCNCC2)c1,205972.0,,1,"InChI=1S/C18H22N2/c1-15-7-8-17(14-16-5-3-2-4-6-16)18(13-15)20-11-9-19-10-12-20/h2-8,13,19H,9-12,14H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,398,2
+B3DB_classification_1863,sipatrigine,"2-(4-methylpiperazin-1-yl)-5-(2,3,5-trichlorophenyl)pyrimidin-4-amine",CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1,60803.0,,1,"InChI=1S/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,399,1
+B3DB_classification_1864,timelotem,"10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1h-pyrazino[1,2-a][1,4]benzodiazepine",CN1CCN2c3cc(F)ccc3C(c3cccs3)=NCC2C1,65844.0,,1,"InChI=1S/C17H18FN3S/c1-20-6-7-21-13(11-20)10-19-17(16-3-2-8-22-16)14-5-4-12(18)9-15(14)21/h2-5,8-9,13H,6-7,10-11H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,400,3
+B3DB_classification_3237,unii-090de9crp1 component ichhtomwwamjqp-cybmujfwsa-n,"(4as)-10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1h-pyrazino[1,2-a][1,4]benzodiazepine",CN1CCN2c3cc(F)ccc3C(c3cccs3)=NC[C@@H]2C1,76968348.0,,1,"InChI=1S/C17H18FN3S/c1-20-6-7-21-13(11-20)10-19-17(16-3-2-8-22-16)14-5-4-12(18)9-15(14)21/h2-5,8-9,13H,6-7,10-11H2,1H3/t13-/m1/s1",-1.0,R13|,testing,,400,3
+B3DB_classification_6392,unii-090de9crp1 component ichhtomwwamjqp-zdusscgksa-n,"(4ar)-10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1h-pyrazino[1,2-a][1,4]benzodiazepine",CN1CCN2c3cc(F)ccc3C(c3cccs3)=NC[C@H]2C1,76968349.0,,1,"InChI=1S/C17H18FN3S/c1-20-6-7-21-13(11-20)10-19-17(16-3-2-8-22-16)14-5-4-12(18)9-15(14)21/h2-5,8-9,13H,6-7,10-11H2,1H3/t13-/m0/s1",,R24|R27|R30|,testing,,400,3
+B3DB_classification_1879,apomorphine,"(6ar)-6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinoline-10,11-diol",CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,6005.0,,1,"InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1",-1.0,R1|R7|R6|R24|R26|R27|R27|R29|R30|R30|R37|,testing,,401,3
+B3DB_classification_3242,apomorphine_r,"(6as)-6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinoline-10,11-diol",CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3,736083.0,,1,"InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m0/s1",-1.0,R13|R28|R9|,testing,,401,3
+B3DB_classification_4479,apomorphine_r,"6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinoline-10,11-diol",CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3,2215.0,,1,"InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3",-1.0,R19|R19|R14|R27|R27|R36|,testing,,401,3
+B3DB_classification_1890,lufuradom,"n-[(8-fluoro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]furan-3-carboxamide",CN1c2cc(F)ccc2C(c2ccccc2)=NCC1CNC(=O)c1ccoc1,3045400.0,,1,"InChI=1S/C22H20FN3O2/c1-26-18(13-25-22(27)16-9-10-28-14-16)12-24-21(15-5-3-2-4-6-15)19-8-7-17(23)11-20(19)26/h2-11,14,18H,12-13H2,1H3,(H,25,27)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,402,7
+B3DB_classification_1893,tifluadom,"n-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]thiophene-3-carboxamide",CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1ccsc1,115208.0,,1,"InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)",-1.0,R1|R7|R19|R28|R27|R27|R29|R30|,testing,,402,7
+B3DB_classification_3262,zinc607947,"n-[[(2s)-8-fluoro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide",CN1c2cc(F)ccc2C(c2ccccc2)=NC[C@@H]1CNC(=O)c1ccoc1,76969905.0,,1,"InChI=1S/C22H20FN3O2/c1-26-18(13-25-22(27)16-9-10-28-14-16)12-24-21(15-5-3-2-4-6-15)19-8-7-17(23)11-20(19)26/h2-11,14,18H,12-13H2,1H3,(H,25,27)/t18-/m1/s1",-1.0,R13|,testing,,402,7
+B3DB_classification_3264,(2s)-tifluadom,"n-[[(2s)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]thiophene-3-carboxamide",CN1c2ccccc2C(c2ccccc2F)=NC[C@@H]1CNC(=O)c1ccsc1,13367230.0,,1,"InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)/t16-/m1/s1",-1.0,R13|,testing,,402,7
+B3DB_classification_5046,chembl68870,"n-[[(2s)-5-(4-fluorophenyl)-1,8-dimethyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-4-methylbenzamide",Cc1ccc(C(=O)NC[C@H]2CN=C(c3ccc(F)cc3)c3ccc(C)cc3N2C)cc1,44310001.0,,1,"InChI=1S/C26H26FN3O/c1-17-4-7-20(8-5-17)26(31)29-16-22-15-28-25(19-9-11-21(27)12-10-19)23-13-6-18(2)14-24(23)30(22)3/h4-14,22H,15-16H2,1-3H3,(H,29,31)/t22-/m1/s1",,R9|R24|,testing,,402,7
+B3DB_classification_6416,schembl2108977,"n-[[(2r)-8-fluoro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide",CN1c2cc(F)ccc2C(c2ccccc2)=NC[C@H]1CNC(=O)c1ccoc1,67279390.0,,1,"InChI=1S/C22H20FN3O2/c1-26-18(13-25-22(27)16-9-10-28-14-16)12-24-21(15-5-3-2-4-6-15)19-8-7-17(23)11-20(19)26/h2-11,14,18H,12-13H2,1H3,(H,25,27)/t18-/m0/s1",,R24|R27|R30|,testing,,402,7
+B3DB_classification_7740,trovafloxacin,"n-[[5-(4-fluorophenyl)-1,8-dimethyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-4-methylbenzamide",Cc1ccc(C(=O)NCC2CN=C(c3ccc(F)cc3)c3ccc(C)cc3N2C)cc1,70481819.0,,1,"InChI=1S/C26H26FN3O/c1-17-4-7-20(8-5-17)26(31)29-16-22-15-28-25(19-9-11-21(27)12-10-19)23-13-6-18(2)14-24(23)30(22)3/h4-14,22H,15-16H2,1-3H3,(H,29,31)",,R36|,testing,,402,7
+B3DB_classification_1894,napactadine hydrochloride,methyl-[n-methyl-c-(naphthalen-2-ylmethyl)carbonimidoyl]azanium;chloride,CN=C(Cc1ccc2ccccc2c1)NC,42153.0,,1,"InChI=1S/C14H16N2/c1-15-14(16-2)10-11-7-8-12-5-3-4-6-13(12)9-11/h3-9H,10H2,1-2H3,(H,15,16)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,403,1
+B3DB_classification_1900,moxadolen,"[(1r,2s,3r,6r,7s)-6-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] n-methylcarbamate",CNC(=O)O[C@H]1OC(=O)[C@@]2(C)[C@@H]1[C@H]1C=C[C@@H]2C1,71145.0,,1,"InChI=1S/C12H15NO4/c1-12-7-4-3-6(5-7)8(12)9(16-10(12)14)17-11(15)13-2/h3-4,6-9H,5H2,1-2H3,(H,13,15)/t6-,7+,8+,9+,12+/m0/s1",-1.0,R1|R27|R30|,testing,,404,7
+B3DB_classification_3270,,,CNC(=O)O[C@@H]1OC(=O)C2(C)C3C=CC(C3)[C@H]12,,,1,"InChI=1S/C12H15NO4/c1-12-7-4-3-6(5-7)8(12)9(16-10(12)14)17-11(15)13-2/h3-4,6-9H,5H2,1-2H3,(H,13,15)/t6?,7?,8-,9+,12?/m1/s1",-1.0,R13|,testing,,404,7
+B3DB_classification_3271,,,CNC(=O)O[C@@H]1OC(=O)[C@H]2C3C=CC(C3)[C@H]12,,,1,"InChI=1S/C11H13NO4/c1-12-11(14)16-10-8-6-3-2-5(4-6)7(8)9(13)15-10/h2-3,5-8,10H,4H2,1H3,(H,12,14)/t5?,6?,7-,8-,10-/m0/s1",-1.0,R13|,testing,,404,7
+B3DB_classification_4482,moxadolen,"(5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl) n-methylcarbamate",CNC(=O)OC1OC(=O)C2C3C=CC(C3)C12,6917807.0,,1,"InChI=1S/C11H13NO4/c1-12-11(14)16-10-8-6-3-2-5(4-6)7(8)9(13)15-10/h2-3,5-8,10H,4H2,1H3,(H,12,14)",-1.0,R19|R27|,testing,,404,7
+B3DB_classification_4857,moxadolen,"[(1r,2r,3s,6s,7s)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] n-methylcarbamate",CNC(=O)O[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1,71995.0,,1,"InChI=1S/C11H13NO4/c1-12-11(14)16-10-8-6-3-2-5(4-6)7(8)9(13)15-10/h2-3,5-8,10H,4H2,1H3,(H,12,14)/t5-,6+,7+,8-,10+/m1/s1",,R6|,testing,,404,7
+B3DB_classification_6421,,,CNC(=O)O[C@H]1OC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1,,,1,"InChI=1S/C11H13NO4/c1-12-11(14)16-10-8-6-3-2-5(4-6)7(8)9(13)15-10/h2-3,5-8,10H,4H2,1H3,(H,12,14)/t5-,6+,7+,8-,10-/m1/s1",,R24|,testing,,404,7
+B3DB_classification_7317,moxadolen,,CNC(=O)O[C@H]1OC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@@H]2C1,,,1,"InChI=1S/C11H13NO4/c1-12-11(14)16-10-8-6-3-2-5(4-6)7(8)9(13)15-10/h2-3,5-8,10H,4H2,1H3,(H,12,14)/t5-,6-,7+,8-,10-/m1/s1",,R27|R30|,testing,,404,7
+B3DB_classification_1909,etrabamine,"n-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine",CNC1CCc2ncsc2C1,68895.0,,1,"InChI=1S/C8H12N2S/c1-9-6-2-3-7-8(4-6)11-5-10-7/h5-6,9H,2-4H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,405,3
+B3DB_classification_3296,etrabamine,"(6s)-n-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine",CN[C@H]1CCc2ncsc2C1,92274373.0,,1,"InChI=1S/C8H12N2S/c1-9-6-2-3-7-8(4-6)11-5-10-7/h5-6,9H,2-4H2,1H3/t6-/m0/s1",-1.0,R13|R27|R30|,testing,,405,3
+B3DB_classification_6436,zinc4213203,"(6r)-n-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine",CN[C@@H]1CCc2ncsc2C1,15389007.0,,1,"InChI=1S/C8H12N2S/c1-9-6-2-3-7-8(4-6)11-5-10-7/h5-6,9H,2-4H2,1H3/t6-/m1/s1",,R24|,testing,,405,3
+B3DB_classification_1922,bifemelane,4-(2-benzylphenoxy)-n-methylbutan-1-amine,CNCCCCOc1ccccc1Cc1ccccc1,2377.0,,1,"InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R27|R30|R30|,testing,,406,1
+B3DB_classification_1926,demexiptiline,"n-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxyethanamine",CNCCON=c1c2ccccc2ccc2ccccc12,28876.0,,1,"InChI=1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,407,1
+B3DB_classification_1927,fluradoline,2-(3-fluorobenzo[b][1]benzoxepin-6-yl)sulfanyl-n-methylethanamine,CNCCSC1=Cc2cc(F)ccc2Oc2ccccc21,53701.0,,1,"InChI=1S/C17H16FNOS/c1-19-8-9-21-17-11-12-10-13(18)6-7-15(12)20-16-5-3-2-4-14(16)17/h2-7,10-11,19H,8-9H2,1H3",-1.0,R1|R13|R27|R30|,testing,,408,2
+B3DB_classification_3275,fluradoline,2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-n-methylethanamine,CNCCSC1=Cc2ccccc2Oc2ccc(F)cc21,6917740.0,,1,"InChI=1S/C17H16FNOS/c1-19-8-9-21-17-10-12-4-2-3-5-15(12)20-16-7-6-13(18)11-14(16)17/h2-7,10-11,19H,8-9H2,1H3",-1.0,R13|R19|R6|R24|R27|R27|R30|,testing,,408,2
+B3DB_classification_1928,lenapenem,"(4r,5s,6s)-6-[(1r)-1-hydroxyethyl]-3-[(3s,5s)-5-[(1r)-1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid",CNCC[C@@H](O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1,216262.0,,0,"InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10+,11+,12-,13-,14-/m1/s1",-1.0,R1|R6|R27|R30|,testing,,409,40
+B3DB_classification_1983,sanfetrinem,"1-(1-hydroxyethyl)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1h-azeto[1,2-b]isoindole-4-carboxylate",COC1CCCC2C1=C(C(=O)O)N1C(=O)C(C(C)O)C21,6426700.0,,0,"InChI=1S/C14H19NO5/c1-6(16)9-11-7-4-3-5-8(20-2)10(7)12(14(18)19)15(11)13(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)",-1.0,R1|R27|R30|,testing,,409,40
+B3DB_classification_2098,ritipenem sodium,"sodium;(5r,6s)-3-(carbamoyloxymethyl)-6-[(1r)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate",C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)S[C@H]12,65633.0,,0,"InChI=1S/C10H12N2O6S/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16)/t3-,5+,8-/m1/s1",-1.0,R1|R6|R27|R30|,testing,,409,40
+B3DB_classification_2099,sulopenem,"(5r,6s)-6-[(1r)-1-hydroxyethyl]-7-oxo-3-(1-oxothiolan-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid",C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CC[S+]([O-])C3)S[C@H]12,71341.0,,0,"InChI=1S/C12H15NO5S3/c1-5(14)7-9(15)13-8(11(16)17)12(20-10(7)13)19-6-2-3-21(18)4-6/h5-7,10,14H,2-4H2,1H3,(H,16,17)/t5-,6?,7+,10-,21?/m1/s1",-1.0,R1|R27|R30|,testing,,409,40
+B3DB_classification_2100,faropenem,"(5r,6s)-6-[(1r)-1-hydroxyethyl]-7-oxo-3-[(2r)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid",C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12,65894.0,,0,"InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1",-1.0,R1|R6|R27|R30|,testing,,409,40
+B3DB_classification_2123,meropenem,"(4r)-3-[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1s)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate",C[C@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)C12,60707.0,,0,"InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8+,9+,10+,11?,12?/m1/s1",-1.0,R1|R27|R30|,testing,,409,40
+B3DB_classification_3276,,,CNCC[C@H](O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)C([C@H](C)O)[C@H]3[C@@H]2C)CN1,,,0,"InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10-,11-,12-,13?,14+/m0/s1",-1.0,R13|,testing,,409,40
+B3DB_classification_3393,,,CO[C@H]1CCC[C@H]2C1=C(C(=O)O)N1C(=O)C([C@H](C)O)[C@H]21,,,0,"InChI=1S/C14H19NO5/c1-6(16)9-11-7-4-3-5-8(20-2)10(7)12(14(18)19)15(11)13(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)/t6-,7-,8-,9?,11-/m0/s1",-1.0,R13|,testing,,409,40
+B3DB_classification_3394,,,CO[C@H]1CCC[C@H]2C1=C(C=O)N1C(=O)C([C@H](C)O)[C@H]21,,,0,"InChI=1S/C14H19NO4/c1-7(17)11-13-8-4-3-5-10(19-2)12(8)9(6-16)15(13)14(11)18/h6-8,10-11,13,17H,3-5H2,1-2H3/t7-,8-,10-,11?,13-/m0/s1",-1.0,R13|,testing,,409,40
+B3DB_classification_3545,,,C[C@H](O)C1C(=O)N2C(C(=O)O)=C(COC(N)=O)S[C@@H]12,,,0,"InChI=1S/C10H12N2O6S/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16)/t3-,5?,8-/m0/s1",-1.0,R13|,testing,,409,40
+B3DB_classification_3546,,,C[C@H](O)C1C(=O)N2C(C(=O)O)=C(F)S[C@@H]12,,,0,"InChI=1S/C8H8FNO4S/c1-2(11)3-6(12)10-4(8(13)14)5(9)15-7(3)10/h2-3,7,11H,1H3,(H,13,14)/t2-,3?,7-/m0/s1",-1.0,R13|,testing,,409,40
+B3DB_classification_3548,,,C[C@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@H]3CC[S+]([O-])C3)S[C@@H]12,,,0,"InChI=1S/C12H15NO5S3/c1-5(14)7-9(15)13-8(11(16)17)12(20-10(7)13)19-6-2-3-21(18)4-6/h5-7,10,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7?,10-,21?/m0/s1",-1.0,R13|,testing,,409,40
+B3DB_classification_3549,,,C[C@H](O)C1C(=O)N2C(C(=O)O)=C([C@@H]3CCCO3)S[C@@H]12,,,0,"InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7?,11-/m0/s1",-1.0,R13|,testing,,409,40
+B3DB_classification_3551,schembl13575747,"(4s,5s,6s)-3-[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1s)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid",C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@@H](C)[C@H]12,89122009.0,,0,"InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9-,10-,11+,12+/m0/s1",-1.0,R13|,testing,,409,40
+B3DB_classification_4220,fropenem (faropenem),6-(1-hydroxyethyl)-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,CC(O)C1C(=O)N2C(C(=O)O)=C(C3CCCO3)SC12,3329.0,,0,"InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)",-1.0,R19|R27|,testing,,409,40
+B3DB_classification_4221,ritipenem (sodium),3-(carbamoyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,CC(O)C1C(=O)N2C(C(=O)O)=C(COC(N)=O)SC12,13187820.0,,0,"InChI=1S/C10H12N2O6S/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16)",-1.0,R19|R27|,testing,,409,40
+B3DB_classification_4222,sulopenem,,CC(O)C1C(=O)N2C(C(=O)O)=C(F)SC12,,,0,"InChI=1S/C8H8FNO4S/c1-2(11)3-6(12)10-4(8(13)14)5(9)15-7(3)10/h2-3,7,11H,1H3,(H,13,14)",-1.0,R19|R27|,testing,,409,40
+B3DB_classification_4223,96036-03-2,3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N(C)C)C3)C(C)C12,3874387.0,,0,"InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)",-1.0,R19|R27|,testing,,409,40
+B3DB_classification_4494,acmc-20dibf,6-(1-hydroxyethyl)-3-[5-[1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,CNCCC(O)C1CC(SC2=C(C(=O)O)N3C(=O)C(C(C)O)C3C2C)CN1,4488116.0,,0,"InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)",-1.0,R19|R27|,testing,,409,40
+B3DB_classification_4525,sanfetrinem,,COC1CCCC2C1=C(C=O)N1C(=O)C(C(C)O)C21,,,0,"InChI=1S/C14H19NO4/c1-7(17)11-13-8-4-3-5-10(19-2)12(8)9(6-16)15(13)14(11)18/h6-8,10-11,13,17H,3-5H2,1-2H3",-1.0,R19|R27|,testing,,409,40
+B3DB_classification_4901,sanfetrinem,"(1s,5s,8as,8br)-1-[(1r)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1h-azeto[1,2-b]isoindole-4-carboxylic acid",CO[C@H]1CCC[C@H]2C1=C(C(=O)O)N1C(=O)[C@H]([C@@H](C)O)[C@@H]21,71452.0,,0,"InChI=1S/C14H19NO5/c1-6(16)9-11-7-4-3-5-8(20-2)10(7)12(14(18)19)15(11)13(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)/t6-,7+,8+,9-,11-/m1/s1",,R6|,testing,,409,40
+B3DB_classification_4922,biapenem,"(4r,5s,6s)-3-(6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate",C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,71340.0,,0,"InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/p+1/t7-,8-,10-,11-/m1/s1",,R6|,testing,,409,40
+B3DB_classification_4924,sulopenem,"(5r,6s)-6-[(1r)-1-hydroxyethyl]-7-oxo-3-[(3s)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid",C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CC[S+]([O-])C3)S[C@H]12,6918095.0,,0,"InChI=1S/C12H15NO5S3/c1-5(14)7-9(15)13-8(11(16)17)12(20-10(7)13)19-6-2-3-21(18)4-6/h5-7,10,14H,2-4H2,1H3,(H,16,17)/t5-,6+,7+,10-,21?/m1/s1",,R6|,testing,,409,40
+B3DB_classification_4945,"(4r,5s,6s)-3-[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1s)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid","(4r,5s,6s)-3-[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1s)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid",C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12,9800191.0,,0,"InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8+,9+,10+,11-,12-/m1/s1",,R6|,testing,,409,40
+B3DB_classification_5518,meropenem,"(4r,5s,6s)-3-[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid",C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12,441130.0,,0,"InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1",,R15|,testing,,409,40
+B3DB_classification_5648,tebipenem,"2,2-dimethylpropanoyloxymethyl 3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate",CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)C(C)C12,74763996.0,,0,"InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3",,R23|,testing,,409,40
+B3DB_classification_6428,,,CNCC[C@H](O)[C@H]1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@@H]([C@@H](C)O)[C@H]3[C@@H]2C)CN1,,,0,"InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9+,10+,11+,12-,13-,14+/m0/s1",,R24|,testing,,409,40
+B3DB_classification_6485,,,CO[C@@H]1CCC[C@@H]2C1=C(C=O)N1C(=O)[C@@H]([C@@H](C)O)[C@@H]21,,,0,"InChI=1S/C14H19NO4/c1-7(17)11-13-8-4-3-5-10(19-2)12(8)9(6-16)15(13)14(11)18/h6-8,10-11,13,17H,3-5H2,1-2H3/t7-,8-,10-,11+,13-/m1/s1",,R24|,testing,,409,40
+B3DB_classification_6563,,,C[C@@H]1C(S[C@@H]2CN3C=NCN3C2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@H]12,,,0,"InChI=1S/C15H20N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5,7-11,20H,3-4,6H2,1-2H3,(H,22,23)/t7-,8+,9+,10-,11-/m0/s1",,R24|,testing,,409,40
+B3DB_classification_6564,zinc245204572,"(4s,5s,6r)-3-[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1s)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid",C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@@H](C)[C@H]12,124762017.0,,0,"InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9-,10-,11-,12+/m0/s1",,R24|,testing,,409,40
+B3DB_classification_6615,,,C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)S[C@@H]12,,,0,"InChI=1S/C10H12N2O6S/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16)/t3-,5+,8-/m0/s1",,R24|,testing,,409,40
+B3DB_classification_6616,zinc3872561,"(5r,6r)-6-[(1s)-1-hydroxyethyl]-7-oxo-3-[(2s)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid",C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C([C@@H]3CCCO3)S[C@H]12,6917989.0,,0,"InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11+/m0/s1",,R24|,testing,,409,40
+B3DB_classification_6617,,,C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(F)S[C@H]12,,,0,"InChI=1S/C8H8FNO4S/c1-2(11)3-6(12)10-4(8(13)14)5(9)15-7(3)10/h2-3,7,11H,1H3,(H,13,14)/t2-,3-,7+/m0/s1",,R24|,testing,,409,40
+B3DB_classification_7320,lenapenem,,CNCC[C@H](O)[C@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@@H]2C)CN1,,,0,"InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9+,10-,11+,12-,13+,14+/m0/s1",,R27|R30|,testing,,409,40
+B3DB_classification_7395,sanfetrinem,,CO[C@H]1CCC[C@H]2C1=C(C=O)N1C(=O)[C@H]([C@@H](C)O)[C@@H]21,,,0,"InChI=1S/C14H19NO4/c1-7(17)11-13-8-4-3-5-10(19-2)12(8)9(6-16)15(13)14(11)18/h6-8,10-11,13,17H,3-5H2,1-2H3/t7-,8+,10+,11-,13-/m1/s1",,R27|R30|,testing,,409,40
+B3DB_classification_7517,ritipenem,,C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)S[C@@H]12,,,0,"InChI=1S/C10H12N2O6S/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16)/t3-,5-,8-/m0/s1",,R27|R30|,testing,,409,40
+B3DB_classification_7518,sulopenem,,C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(F)S[C@@H]12,,,0,"InChI=1S/C8H8FNO4S/c1-2(11)3-6(12)10-4(8(13)14)5(9)15-7(3)10/h2-3,7,11H,1H3,(H,13,14)/t2-,3-,7-/m0/s1",,R27|R30|,testing,,409,40
+B3DB_classification_7520,,,C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CC[C@H](C(=O)N(C)C)N3)[C@@H](C)[C@H]12,,,0,"InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-10-6-5-9(18-10)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11+,12+/m0/s1",,R27|,testing,,409,40
+B3DB_classification_7521,meropenem,,C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@@H]12,,,0,"InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8+,9-,10+,11-,12+/m1/s1",,R27|R30|,testing,,409,40
+B3DB_classification_7522,fropenem (faropenem),,C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@@H]12,,,0,"InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6+,7-,11-/m0/s1",,R27|R30|,testing,,409,40
+B3DB_classification_1930,almoxatone,"(5r)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one",CNC[C@@H]1CN(c2ccc(OCc3cccc(Cl)c3)cc2)C(=O)O1,172287.0,,1,"InChI=1S/C18H19ClN2O3/c1-20-10-17-11-21(18(22)24-17)15-5-7-16(8-6-15)23-12-13-3-2-4-14(19)9-13/h2-9,17,20H,10-12H2,1H3/t17-/m1/s1",-1.0,R1|R6|R24|R27|R30|,testing,,410,16
+B3DB_classification_1988,cimoxatone,"3-[[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]benzonitrile",COCC1CN(c2ccc(OCc3cccc(C#N)c3)cc2)C(=O)O1,52542.0,,1,"InChI=1S/C19H18N2O4/c1-23-13-18-11-21(19(22)25-18)16-5-7-17(8-6-16)24-12-15-4-2-3-14(9-15)10-20/h2-9,18H,11-13H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,410,16
+B3DB_classification_1996,befloxatone,"(5r)-5-(methoxymethyl)-3-[4-[(3r)-4,4,4-trifluoro-3-hydroxybutoxy]phenyl]-1,3-oxazolidin-2-one",COC[C@H]1CN(c2ccc(OCC[C@@H](O)C(F)(F)F)cc2)C(=O)O1,60824.0,,1,"InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m1/s1",-1.0,R1|R6|R27|R30|,testing,,410,16
+B3DB_classification_2050,panamesine,"(5s)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one",COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1,3047810.0,,1,"InChI=1S/C23H26N2O6/c1-28-18-5-3-17(4-6-18)25-14-19(31-22(25)26)13-24-10-8-23(27,9-11-24)16-2-7-20-21(12-16)30-15-29-20/h2-7,12,19,27H,8-11,13-15H2,1H3/t19-/m0/s1",-1.0,R1|R13|R6|R27|R30|,testing,,410,16
+B3DB_classification_2199,toloxatone,"5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one",Cc1cccc(N2CC(CO)OC2=O)c1,34521.0,,1,"InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3",-1.0,R1|R19|R6|R14|R23|R27|R27|R30|,testing,,410,16
+B3DB_classification_3285,almoxatone,"(5s)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one",CNC[C@H]1CN(c2ccc(OCc3cccc(Cl)c3)cc2)C(=O)O1,13273022.0,,1,"InChI=1S/C18H19ClN2O3/c1-20-10-17-11-21(18(22)24-17)15-5-7-16(8-6-15)23-12-13-3-2-4-14(19)9-13/h2-9,17,20H,10-12H2,1H3/t17-/m0/s1",-1.0,R13|R27|R30|,testing,,410,16
+B3DB_classification_3379,chembl18101,"(5s)-5-(methoxymethyl)-3-[4-[(3s)-4,4,4-trifluoro-3-hydroxybutoxy]phenyl]-1,3-oxazolidin-2-one",COC[C@@H]1CN(c2ccc(OCC[C@H](O)C(F)(F)F)cc2)C(=O)O1,18646248.0,,1,"InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m0/s1",-1.0,R13|R24|,testing,,410,16
+B3DB_classification_3380,unii-fz5449hjww,"3-[[4-[(5s)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]benzonitrile",COC[C@@H]1CN(c2ccc(OCc3cccc(C#N)c3)cc2)C(=O)O1,24835267.0,,1,"InChI=1S/C19H18N2O4/c1-23-13-18-11-21(19(22)25-18)16-5-7-17(8-6-16)24-12-15-4-2-3-14(9-15)10-20/h2-9,18H,11-13H2,1H3/t18-/m0/s1",-1.0,R13|R24|,testing,,410,16
+B3DB_classification_3606,toloxatone,"(5s)-5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one",Cc1cccc(N2C[C@@H](CO)OC2=O)c1,13753599.0,,1,"InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3/t10-/m0/s1",-1.0,R13|R27|R30|,testing,,410,16
+B3DB_classification_4492,almoxatone,"3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one",CNCC1CN(c2ccc(OCc3cccc(Cl)c3)cc2)C(=O)O1,158621.0,,1,"InChI=1S/C18H19ClN2O3/c1-20-10-17-11-21(18(22)24-17)15-5-7-16(8-6-15)23-12-13-3-2-4-14(19)9-13/h2-9,17,20H,10-12H2,1H3",-1.0,R19|R27|,testing,,410,16
+B3DB_classification_4530,befloxatone,"5-(methoxymethyl)-3-[4-(4,4,4-trifluoro-3-hydroxybutoxy)phenyl]-1,3-oxazolidin-2-one",COCC1CN(c2ccc(OCCC(O)C(F)(F)F)cc2)C(=O)O1,5259655.0,,1,"InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3",-1.0,R19|R27|,testing,,410,16
+B3DB_classification_4561,panamesine,"5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one",COc1ccc(N2CC(CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1,9823775.0,,1,"InChI=1S/C23H26N2O6/c1-28-18-5-3-17(4-6-18)25-14-19(31-22(25)26)13-24-10-8-23(27,9-11-24)16-2-7-20-21(12-16)30-15-29-20/h2-7,12,19,27H,8-11,13-15H2,1H3",-1.0,R19|R27|,testing,,410,16
+B3DB_classification_6519,panamesine,"(5r)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one",COc1ccc(N2C[C@@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1,15034726.0,,1,"InChI=1S/C23H26N2O6/c1-28-18-5-3-17(4-6-18)25-14-19(31-22(25)26)13-24-10-8-23(27,9-11-24)16-2-7-20-21(12-16)30-15-29-20/h2-7,12,19,27H,8-11,13-15H2,1H3/t19-/m1/s1",,R24|R27|R30|,testing,,410,16
+B3DB_classification_6666,r-toloxatone,"(5r)-5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one",Cc1cccc(N2C[C@H](CO)OC2=O)c1,13753598.0,,1,"InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3/t10-/m1/s1",,R24|,testing,,410,16
+B3DB_classification_7373,befloxatone,"(5r)-5-(methoxymethyl)-3-[4-[(3s)-4,4,4-trifluoro-3-hydroxybutoxy]phenyl]-1,3-oxazolidin-2-one",COC[C@H]1CN(c2ccc(OCC[C@H](O)C(F)(F)F)cc2)C(=O)O1,18646247.0,,1,"InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13+/m1/s1",,R27|R30|,testing,,410,16
+B3DB_classification_7374,cimoxatone,"3-[[4-[(5r)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]benzonitrile",COC[C@H]1CN(c2ccc(OCc3cccc(C#N)c3)cc2)C(=O)O1,24835268.0,,1,"InChI=1S/C19H18N2O4/c1-23-13-18-11-21(19(22)25-18)16-5-7-17(8-6-16)24-12-15-4-2-3-14(9-15)10-20/h2-9,18H,11-13H2,1H3/t18-/m1/s1",,R27|R30|,testing,,410,16
+B3DB_classification_1933,,,CNO.Cc1oc(C(C)(C)N(C(C)(C)N)C(C)(C)N)c(C)c1C,,,1,"InChI=1S/C16H31N3O.CH5NO/c1-10-11(2)13(20-12(10)3)14(4,5)19(15(6,7)17)16(8,9)18;1-2-3/h17-18H2,1-9H3;2-3H,1H3",-1.0,R1|R28|R9|R27|R30|,testing,,411,2
+B3DB_classification_3633,probenecid,,Cc1oc(C(C)(C)N(C(C)(C)N)C(C)(C)N)c(C)c1C,,,1,"InChI=1S/C16H31N3O/c1-10-11(2)13(20-12(10)3)14(4,5)19(15(6,7)17)16(8,9)18/h17-18H2,1-9H3",-1.0,R13|R36|,testing,,411,2
+B3DB_classification_1938,streptomycin,"2-[(1r,2r,3s,4r,5r,6s)-3-(diaminomethylideneamino)-4-[(2r,3r,4r,5s)-3-[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine",CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O,19649.0,,0,"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1",-1.0,R1|R6|R9|R15|R27|R30|,testing,,412,12
+B3DB_classification_1939,prestwick0_000159,"2-[(1s,2s,3r,4s,5s,6r)-3-(diaminomethylideneamino)-4-[(2r,3r,4r,5s)-3-[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine",CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3N=C(N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O,6602480.0,,0,"InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m0/s1",-1.0,R1|R27|R30|,testing,,412,12
+B3DB_classification_3289,,,CN[C@@H]1[C@H](O[C@@H]2C(O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](NC(=N)N)[C@H](O)[C@@H]3NC(=N)N)O[C@@H](C)C2(O)CO)O[C@@H](CO)[C@@H](O)[C@H]1O,,,0,"InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17-,18?,21?/m0/s1",-1.0,R13|,testing,,412,12
+B3DB_classification_3291,,,CN[C@@H]1[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](NC(=N)N)[C@H](O)[C@@H]3NC(=N)N)OC(C)C2(O)C=O)O[C@@H](CO)[C@@H](O)[C@H]1O,,,0,"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5?,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17-,18+,21?/m0/s1",-1.0,R13|,testing,,412,12
+B3DB_classification_3292,,,CN[C@@H]1[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](NC(=N)N)[C@H](O)[C@@H]3NC(=N)N)O[C@@H](C)C2(O)C=O)O[C@@H](CO)[C@@H](O)[C@H]1O,,,0,"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17-,18+,21?/m0/s1",-1.0,R13|,testing,,412,12
+B3DB_classification_3293,,,CN[C@@H]1[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](NC(=N)N)[C@H](O)[C@@H]3NC(=N)N)O[C@@H](C)C2(O)CO)O[C@@H](CO)[C@@H](O)[C@H]1O,,,0,"InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17-,18+,21?/m0/s1",-1.0,R13|,testing,,412,12
+B3DB_classification_4487,streptomycin a,"2-[3-(diaminomethylideneamino)-4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine",CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O,5297.0,,0,"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)",-1.0,R19|R19|R28|R23|R27|R36|,testing,,412,12
+B3DB_classification_4488,"1,1'-[4-({5-deoxy-2-o-[2-deoxy-2-(methylamino)hexopyranosyl]-3-c-(hydroxymethyl)pentofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine","2-[3-(diaminomethylideneamino)-4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine",CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)CO)OC(CO)C(O)C1O,3069.0,,0,"InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)",-1.0,R19|R27|,testing,,412,12
+B3DB_classification_4863,dihydrostreptomycin,"2-[(1r,2r,3s,4r,5r,6s)-3-(diaminomethylideneamino)-4-[(2r,3r,4r,5s)-3-[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine",CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O,439369.0,,0,"InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1",,R6|,testing,,412,12
+B3DB_classification_7325,,,CN[C@@H]1[C@H](O[C@H]2[C@@H](O[C@H]3[C@@H](O)[C@@H](O)[C@@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@@]2(O)C=O)O[C@@H](CO)[C@@H](O)[C@H]1O,,,0,"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8-,9-,10+,11+,12-,13-,14-,15+,16-,17-,18+,21-/m0/s1",,R27|,testing,,412,12
+B3DB_classification_7326,streptomycin,,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@H](C)[C@@]2(O)C=O)O[C@H](CO)[C@@H](O)[C@H]1O,,,0,"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18+,21+/m1/s1",,R27|R30|,testing,,412,12
+B3DB_classification_7327,dihydrostreptomycin,,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@H](C)[C@@]2(O)CO)O[C@H](CO)[C@@H](O)[C@H]1O,,,0,"InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18+,21+/m1/s1",,R27|R30|,testing,,412,12
+B3DB_classification_1942,mezilamine,4-chloro-n-methyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine,CNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1,68678.0,,1,"InChI=1S/C11H18ClN5S/c1-13-11-14-9(12)8(18-3)10(15-11)17-6-4-16(2)5-7-17/h4-7H2,1-3H3,(H,13,14,15)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,413,2
+B3DB_classification_2093,iprozilamine,4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-n-propan-2-ylpyrimidin-2-amine,CSc1c(Cl)nc(NC(C)C)nc1N1CCN(C)CC1,68725.0,,1,"InChI=1S/C13H22ClN5S/c1-9(2)15-13-16-11(14)10(20-4)12(17-13)19-7-5-18(3)6-8-19/h9H,5-8H2,1-4H3,(H,15,16,17)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,413,2
+B3DB_classification_1960,milameline,"(z)-n-methoxy-1-(1-methyl-3,6-dihydro-2h-pyridin-5-yl)methanimine",CO/N=C\C1=CCCN(C)C1,9571002.0,,1,"InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3/b9-6-",-1.0,R1|R13|R6|R24|R27|R27|R30|R30|,testing,,414,3
+B3DB_classification_1961,arecoline,"methyl 1-methyl-3,6-dihydro-2h-pyridine-5-carboxylate",COC(=O)C1=CCCN(C)C1,2230.0,,1,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3",-1.0,R1|R13|R27|R30|,testing,,414,3
+B3DB_classification_4553,milameline,"n-methoxy-1-(1-methyl-3,6-dihydro-2h-pyridin-5-yl)methanimine",CON=CC1=CCCN(C)C1,60862.0,,1,"InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3",-1.0,R19|R27|,testing,,414,3
+B3DB_classification_1962,metoserpate,"methyl 6,17,18-trimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC)C1OC,14443.0,,1,"InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3",-1.0,R1|R19|R27|R27|R30|,testing,,415,29
+B3DB_classification_1965,yohimbine,"methyl (1s,15r,18s,19r,20s)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,8969.0,,0,"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1",-1.0,R1|R27|R30|,testing,,415,29
+B3DB_classification_1966,rescinnamine,"methyl (1r,15s,17r,18r,19s,20s)-6,18-dimethoxy-17-[(e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,5280954.0,,1,"InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1",-1.0,R1|R27|R30|,testing,,415,29
+B3DB_classification_1967,reserpine,"methyl (1r,15s,17r,18r,19s,20s)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,5770.0,,1,"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1",-1.0,R1|R6|R27|R30|R34|,testing,,415,29
+B3DB_classification_1968,chloroserpidine,"methyl (1r,15s,17r,18r,19s,20s)-7-chloro-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,71844.0,,1,"InChI=1S/C32H37ClN2O8/c1-38-24-10-16(11-25(39-2)29(24)40-3)31(36)43-26-12-17-15-35-9-8-19-21-13-18(33)6-7-22(21)34-28(19)23(35)14-20(17)27(30(26)41-4)32(37)42-5/h6-7,10-11,13,17,20,23,26-27,30,34H,8-9,12,14-15H2,1-5H3/t17-,20+,23-,26-,27+,30+/m1/s1",-1.0,R1|R6|R27|R30|,testing,,415,29
+B3DB_classification_1969,deserpidine,"methyl (1r,15s,17r,18r,19s,20s)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,8550.0,,1,"InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1",-1.0,R1|R27|R30|,testing,,415,29
+B3DB_classification_3343,rauwolscine,"methyl (1s,15s,18s,19s,20s)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O,643606.0,,0,"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1",-1.0,R13|,testing,,415,29
+B3DB_classification_3345,,,COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@H]1OC,,,1,"InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26+,29+,31+,34-/m1/s1",-1.0,R13|,testing,,415,29
+B3DB_classification_3346,"methyl (1s,15s,17s,18s,19s,20s)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate","methyl (1s,15s,17s,18s,19s,20s)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1OC,92402727.0,,1,"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24+,27+,28+,31-/m1/s1",-1.0,R13|,testing,,415,29
+B3DB_classification_3347,,,COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC)[C@H]1OC,,,1,"InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3/t13-,17+,19+,20+,21+,23-/m1/s1",-1.0,R13|,testing,,415,29
+B3DB_classification_3348,,,COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C[C@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1OC,,,1,"InChI=1S/C32H37ClN2O8/c1-38-24-10-16(11-25(39-2)29(24)40-3)31(36)43-26-12-17-15-35-9-8-19-21-13-18(33)6-7-22(21)34-28(19)23(35)14-20(17)27(30(26)41-4)32(37)42-5/h6-7,10-11,13,17,20,23,26-27,30,34H,8-9,12,14-15H2,1-5H3/t17-,20+,23+,26+,27+,30-/m1/s1",-1.0,R13|,testing,,415,29
+B3DB_classification_3349,zinc3830661,"methyl (1s,15s,17s,18s,19s,20s)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1OC,92209258.0,,1,"InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23+,26+,27+,30-/m1/s1",-1.0,R13|,testing,,415,29
+B3DB_classification_3451,,,COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@H]2[C@H](C[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@H](OC)[C@H]2OC(C)=O)CN1CC3,,,1,"InChI=1S/C33H40N2O9/c1-17(36)43-30-23-15-25-29-22(21-8-7-20(38-2)14-24(21)34-29)9-10-35(25)16-19(23)13-28(32(30)42-6)44-33(37)18-11-26(39-3)31(41-5)27(12-18)40-4/h7-8,11-12,14,19,23,25,28,30,32,34H,9-10,13,15-16H2,1-6H3/t19-,23+,25+,28+,30+,32+/m1/s1",-1.0,R13|,testing,,415,29
+B3DB_classification_4497,chloroserpidine,"methyl 7-chloro-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",COC(=O)C1C2CC3c4[nH]c5ccc(Cl)cc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC,23447032.0,,1,"InChI=1S/C32H37ClN2O8/c1-38-24-10-16(11-25(39-2)29(24)40-3)31(36)43-26-12-17-15-35-9-8-19-21-13-18(33)6-7-22(21)34-28(19)23(35)14-20(17)27(30(26)41-4)32(37)42-5/h6-7,10-11,13,17,20,23,26-27,30,34H,8-9,12,14-15H2,1-5H3",-1.0,R19|R27|,testing,,415,29
+B3DB_classification_4567,reserpine,"(19-acetyloxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl) 3,4,5-trimethoxybenzoate",COc1ccc2c3c([nH]c2c1)C1CC2C(CC(OC(=O)c4cc(OC)c(OC)c(OC)c4)C(OC)C2OC(C)=O)CN1CC3,72964111.0,,1,"InChI=1S/C33H40N2O9/c1-17(36)43-30-23-15-25-29-22(21-8-7-20(38-2)14-24(21)34-29)9-10-35(25)16-19(23)13-28(32(30)42-6)44-33(37)18-11-26(39-3)31(41-5)27(12-18)40-4/h7-8,11-12,14,19,23,25,28,30,32,34H,9-10,13,15-16H2,1-6H3",-1.0,R19|R27|,testing,,415,29
+B3DB_classification_4882,metoserpate,"methyl (1r,15s,17s,18r,19s,20s)-6,17,18-trimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC)[C@@H]1OC,66252.0,,1,"InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3/t13-,17+,19-,20+,21+,23+/m1/s1",,R6|,testing,,415,29
+B3DB_classification_4883,deserpidine,"methyl (1r,15r,17r,18r,19s,20s)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,11757905.0,,1,"InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21-,23+,26+,27-,30-/m0/s1",,R6|,testing,,415,29
+B3DB_classification_5286,rescinnamine,"methyl 6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C1OC,5051.0,,0,"InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3",,R14|,testing,,415,29
+B3DB_classification_5786,.delta.-yohimbine,"methyl 16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate",COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12,251561.0,,1,"InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3",,R23|,testing,,415,29
+B3DB_classification_5787,recinnamine,"methyl 6,18-dimethoxy-17-[(e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)C1OC,5353923.0,,0,"InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+",,R23|,testing,,415,29
+B3DB_classification_6469,,,COC(=O)[C@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC)[C@@H]1OC,,,1,"InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3/t13-,17-,19-,20-,21+,23+/m1/s1",,R24|,testing,,415,29
+B3DB_classification_6470,,,COC(=O)[C@@H]1[C@H]2C[C@@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C[C@@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1OC,,,1,"InChI=1S/C32H37ClN2O8/c1-38-24-10-16(11-25(39-2)29(24)40-3)31(36)43-26-12-17-15-35-9-8-19-21-13-18(33)6-7-22(21)34-28(19)23(35)14-20(17)27(30(26)41-4)32(37)42-5/h6-7,10-11,13,17,20,23,26-27,30,34H,8-9,12,14-15H2,1-5H3/t17-,20-,23+,26-,27+,30+/m0/s1",,R24|,testing,,415,29
+B3DB_classification_6471,,,COC(=O)[C@@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1OC,,,1,"InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21-,23+,26-,27+,30+/m0/s1",,R24|,testing,,415,29
+B3DB_classification_6529,,,COc1ccc2c3c([nH]c2c1)[C@H]1C[C@@H]2[C@H](C[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@H](OC)[C@H]2OC(C)=O)CN1CC3,,,1,"InChI=1S/C33H40N2O9/c1-17(36)43-30-23-15-25-29-22(21-8-7-20(38-2)14-24(21)34-29)9-10-35(25)16-19(23)13-28(32(30)42-6)44-33(37)18-11-26(39-3)31(41-5)27(12-18)40-4/h7-8,11-12,14,19,23,25,28,30,32,34H,9-10,13,15-16H2,1-6H3/t19-,23-,25-,28-,30+,32+/m1/s1",,R24|,testing,,415,29
+B3DB_classification_7359,chloroserpidine,,COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C[C@@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,,,1,"InChI=1S/C32H37ClN2O8/c1-38-24-10-16(11-25(39-2)29(24)40-3)31(36)43-26-12-17-15-35-9-8-19-21-13-18(33)6-7-22(21)34-28(19)23(35)14-20(17)27(30(26)41-4)32(37)42-5/h6-7,10-11,13,17,20,23,26-27,30,34H,8-9,12,14-15H2,1-5H3/t17-,20+,23+,26+,27+,30-/m0/s1",,R27|R30|,testing,,415,29
+B3DB_classification_7360,deserpidine,,COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,,,1,"InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23+,26+,27+,30-/m0/s1",,R27|R30|,testing,,415,29
+B3DB_classification_7363,metoserpate,"methyl (1r,15r,17s,18r,19r,20r)-6,17,18-trimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@H](OC)[C@@H]1OC,124301150.0,,1,"InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3/t13-,17+,19+,20-,21+,23-/m0/s1",,R27|R30|,testing,,415,29
+B3DB_classification_7428,reserpine,,COc1ccc2c3c([nH]c2c1)[C@H]1C[C@@H]2[C@@H](C[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@H](OC)[C@@H]2OC(C)=O)CN1CC3,,,1,"InChI=1S/C33H40N2O9/c1-17(36)43-30-23-15-25-29-22(21-8-7-20(38-2)14-24(21)34-29)9-10-35(25)16-19(23)13-28(32(30)42-6)44-33(37)18-11-26(39-3)31(41-5)27(12-18)40-4/h7-8,11-12,14,19,23,25,28,30,32,34H,9-10,13,15-16H2,1-6H3/t19-,23+,25+,28+,30+,32-/m0/s1",,R27|R30|,testing,,415,29
+B3DB_classification_7735,zolpidem,"methyl 6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC,5052.0,,1,"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3",,R36|,testing,,415,29
+B3DB_classification_1975,aliflurane,"1-chloro-1,2,2,3-tetrafluoro-3-methoxycyclopropane",COC1(F)C(F)(F)C1(F)Cl,41967.0,,1,"InChI=1S/C4H3ClF4O/c1-10-4(9)2(5,6)3(4,7)8/h1H3",-1.0,R1|R13|R19|R6|R27|R27|R30|,testing,,416,3
+B3DB_classification_6505,unii-q1069wkm8g component lzkanmyvpjzlew-fonmrsagsa-n,"(1r,3s)-1-chloro-1,2,2,3-tetrafluoro-3-methoxycyclopropane",CO[C@]1(F)C(F)(F)[C@]1(F)Cl,76963425.0,,1,"InChI=1S/C4H3ClF4O/c1-10-4(9)2(5,6)3(4,7)8/h1H3/t2-,4+/m1/s1",,R24|,testing,,416,3
+B3DB_classification_7380,unii-q1069wkm8g component lzkanmyvpjzlew-zafykaaxsa-n,"(1s,3r)-1-chloro-1,2,2,3-tetrafluoro-3-methoxycyclopropane",CO[C@@]1(F)C(F)(F)[C@@]1(F)Cl,76963426.0,,1,"InChI=1S/C4H3ClF4O/c1-10-4(9)2(5,6)3(4,7)8/h1H3/t2-,4+/m0/s1",,R27|R30|,testing,,416,3
+B3DB_classification_1978,losigamone,2-[(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2h-furan-5-one,COC1=CC(=O)OC1C(O)c1ccccc1Cl,60572.0,,1,"InChI=1S/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3",-1.0,R1|R19|R27|R27|R30|,testing,,417,4
+B3DB_classification_3367,a-o33,(2s)-2-[(s)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2h-furan-5-one,COC1=CC(=O)O[C@H]1[C@@H](O)c1ccccc1Cl,92136336.0,,1,"InChI=1S/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3/t11-,12+/m0/s1",-1.0,R13|,testing,,417,4
+B3DB_classification_4886,losigamone,(2r)-2-[(s)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2h-furan-5-one,COC1=CC(=O)O[C@@H]1[C@@H](O)c1ccccc1Cl,6918049.0,,1,"InChI=1S/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3/t11-,12-/m0/s1",,R6|R24|,testing,,417,4
+B3DB_classification_7366,losigamone,(2s)-2-[(r)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2h-furan-5-one,COC1=CC(=O)O[C@H]1[C@H](O)c1ccccc1Cl,10131269.0,,1,"InChI=1S/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3/t11-,12-/m1/s1",,R27|R30|,testing,,417,4
+B3DB_classification_1985,mibefradil,"[(1s,2s)-2-[2-[3-(1h-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1h-naphthalen-2-yl] 2-methoxyacetate",COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,60663.0,,0,"InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1",-1.0,R1|R7|R6|R27|R29|R30|,testing,,418,6
+B3DB_classification_3369,"[(1s)-2-[2-[3-(1h-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1h-naphthalen-2-yl] 2-methoxyacetate","[(1s)-2-[2-[3-(1h-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1h-naphthalen-2-yl] 2-methoxyacetate",COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,58590053.0,,0,"InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29?/m0/s1",-1.0,R13|,testing,,418,6
+B3DB_classification_4527,"2-methoxyacetic acid [2-[2-[3-(1h-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1h-naphthalen-2-yl] ester","[2-[2-[3-(1h-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1h-naphthalen-2-yl] 2-methoxyacetate",COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C,5230270.0,,0,"InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)",-1.0,R19|R27|,testing,,418,6
+B3DB_classification_6476,schembl6789173,"[(1s,2r)-2-[2-[3-(1h-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1h-naphthalen-2-yl] 2-methoxyacetate",COCC(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,69895885.0,,0,"InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29+/m0/s1",,R24|,testing,,418,6
+B3DB_classification_7064,,,CCC(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,,,1,"InChI=1S/C29H38FN3O2/c1-5-27(34)35-29(15-14-21-19-22(30)12-13-23(21)28(29)20(2)3)16-18-33(4)17-8-11-26-31-24-9-6-7-10-25(24)32-26/h6-7,9-10,12-13,19-20,28H,5,8,11,14-18H2,1-4H3,(H,31,32)/t28-,29+/m0/s1",,R27|,testing,,418,6
+B3DB_classification_7367,mibefradil,"[(1r,2r)-2-[2-[3-(1h-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1h-naphthalen-2-yl] 2-methoxyacetate",COCC(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@H]1C(C)C,70040627.0,,0,"InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m1/s1",,R27|R30|,testing,,418,6
+B3DB_classification_1997,gedocarnil,"propan-2-yl 5-(4-chlorophenoxy)-4-(methoxymethyl)-9h-pyrido[3,4-b]indole-3-carboxylate",COCc1c(C(=O)OC(C)C)ncc2[nH]c3cccc(Oc4ccc(Cl)cc4)c3c12,219095.0,,1,"InChI=1S/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,419,2
+B3DB_classification_2604,abecarnil,"propan-2-yl 4-(methoxymethyl)-6-phenylmethoxy-9h-pyrido[3,4-b]indole-3-carboxylate",COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12,65914.0,,1,"InChI=1S/C24H24N2O4/c1-15(2)30-24(27)23-19(14-28-3)22-18-11-17(29-13-16-7-5-4-6-8-16)9-10-20(18)26-21(22)12-25-23/h4-12,15,26H,13-14H2,1-3H3",-1.0,R7|R29|,testing,,419,2
+B3DB_classification_1999,sabcomeline,n-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidoyl cyanide,CON=C(C#N)C1CN2CCC1CC2,53930639.0,,1,"InChI=1S/C10H15N3O/c1-14-12-10(6-11)9-7-13-4-2-8(9)3-5-13/h8-9H,2-5,7H2,1H3",-1.0,R1|R19|R27|R27|R30|,testing,,420,4
+B3DB_classification_3303,"(r,z)-n-methoxyquinuclidine-3-carbimidoyl cyanide","(3e,3s)-n-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidoyl cyanide",CO/N=C(/C#N)[C@@H]1CN2CCC1CC2,10104067.0,,1,"InChI=1S/C10H15N3O/c1-14-12-10(6-11)9-7-13-4-2-8(9)3-5-13/h8-9H,2-5,7H2,1H3/b12-10-/t9-/m1/s1",-1.0,R13|R24|,testing,,420,4
+B3DB_classification_4866,sabcomeline,"(3e,3r)-n-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidoyl cyanide",CO/N=C(/C#N)[C@H]1CN2CCC1CC2,9577995.0,,1,"InChI=1S/C10H15N3O/c1-14-12-10(6-11)9-7-13-4-2-8(9)3-5-13/h8-9H,2-5,7H2,1H3/b12-10-/t9-/m0/s1",,R6|,testing,,420,4
+B3DB_classification_7343,sabcomeline,"(3z,3r)-n-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidoyl cyanide",CO/N=C(\C#N)[C@H]1CN2CCC1CC2,5491428.0,,1,"InChI=1S/C10H15N3O/c1-14-12-10(6-11)9-7-13-4-2-8(9)3-5-13/h8-9H,2-5,7H2,1H3/b12-10+/t9-/m0/s1",,R27|R30|,testing,,420,4
+B3DB_classification_2000,valperinol,"(1r,3r,4s,6r,7s,8r,10r)-8-methoxy-10-methyl-3-(piperidin-1-ylmethyl)-2,9-dioxatricyclo[4.3.1.03,7]decan-4-ol",CO[C@@H]1O[C@H]2O[C@@]3(CN4CCCCC4)[C@@H]1[C@H](C[C@@H]3O)[C@H]2C,68849.0,,1,"InChI=1S/C16H27NO4/c1-10-11-8-12(18)16(9-17-6-4-3-5-7-17)13(11)15(19-2)20-14(10)21-16/h10-15,18H,3-9H2,1-2H3/t10-,11-,12+,13-,14+,15-,16-/m1/s1",-1.0,R1|R27|R30|,testing,,421,7
+B3DB_classification_3399,,,CO[C@H]1OC2OC3(CN4CCCCC4)C(O)CC(C13)[C@@H]2C,,,1,"InChI=1S/C16H27NO4/c1-10-11-8-12(18)16(9-17-6-4-3-5-7-17)13(11)15(19-2)20-14(10)21-16/h10-15,18H,3-9H2,1-2H3/t10-,11?,12?,13?,14?,15-,16?/m0/s1",-1.0,R13|,testing,,421,7
+B3DB_classification_3400,,,CO[C@H]1OC2OC3(CN4CCCCC4)C(O)C[C@H]([C@H]13)[C@@H]2C,,,1,"InChI=1S/C16H27NO4/c1-10-11-8-12(18)16(9-17-6-4-3-5-7-17)13(11)15(19-2)20-14(10)21-16/h10-15,18H,3-9H2,1-2H3/t10-,11-,12?,13+,14?,15-,16?/m0/s1",-1.0,R13|,testing,,421,7
+B3DB_classification_4526,valperinol,"8-methoxy-10-methyl-3-(piperidin-1-ylmethyl)-2,9-dioxatricyclo[4.3.1.03,7]decan-4-ol",COC1OC2OC3(CN4CCCCC4)C(O)CC(C2C)C13,23447007.0,,1,"InChI=1S/C16H27NO4/c1-10-11-8-12(18)16(9-17-6-4-3-5-7-17)13(11)15(19-2)20-14(10)21-16/h10-15,18H,3-9H2,1-2H3",-1.0,R19|R27|,testing,,421,7
+B3DB_classification_4904,valperinol,"(1r,3s,4r,6r,7r,8s)-8-methoxy-10-methyl-3-(piperidin-1-ylmethyl)-2,9-dioxatricyclo[4.3.1.03,7]decan-4-ol",CO[C@H]1O[C@H]2O[C@]3(CN4CCCCC4)[C@H]1[C@H](C[C@H]3O)C2C,10266652.0,,1,"InChI=1S/C16H27NO4/c1-10-11-8-12(18)16(9-17-6-4-3-5-7-17)13(11)15(19-2)20-14(10)21-16/h10-15,18H,3-9H2,1-2H3/t10?,11-,12-,13+,14+,15+,16+/m1/s1",,R6|,testing,,421,7
+B3DB_classification_6488,,,CO[C@@H]1O[C@H]2O[C@@]3(CN4CCCCC4)[C@@H]1[C@H](C[C@@H]3O)[C@@H]2C,,,1,"InChI=1S/C16H27NO4/c1-10-11-8-12(18)16(9-17-6-4-3-5-7-17)13(11)15(19-2)20-14(10)21-16/h10-15,18H,3-9H2,1-2H3/t10-,11+,12-,13+,14-,15+,16+/m0/s1",,R24|,testing,,421,7
+B3DB_classification_7399,valperinol,,CO[C@H]1O[C@H]2O[C@]3(CN4CCCCC4)[C@H]1[C@@H](C[C@H]3O)[C@@H]2C,,,1,"InChI=1S/C16H27NO4/c1-10-11-8-12(18)16(9-17-6-4-3-5-7-17)13(11)15(19-2)20-14(10)21-16/h10-15,18H,3-9H2,1-2H3/t10-,11-,12+,13-,14-,15-,16-/m0/s1",,R27|R30|,testing,,421,7
+B3DB_classification_2001,novobiocin sodium,"[(3r,4s,5r,6r)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate",CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,54675769.0,,0,"InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1",-1.0,R1|R14|R27|R30|,testing,,422,5
+B3DB_classification_3404,novobiocin,"[(3s,4s,5s,6s)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate",CO[C@H]1[C@@H](OC(N)=O)[C@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,54686783.0,,0,"InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25-,26-,29-/m0/s1",-1.0,R13|R13|R27|R30|,testing,,422,5
+B3DB_classification_4517,novobiocin,"[5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate",COC1C(OC(N)=O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,54678491.0,,0,"InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)",-1.0,R19|R23|R27|,testing,,422,5
+B3DB_classification_4889,novobiocin,"[(3r,4s,5r,6s)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate",CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,54686913.0,,0,"InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29+/m1/s1",,R6|,testing,,422,5
+B3DB_classification_6504,"[(3s,4r,5r,6s)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate","[(3s,4r,5r,6s)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate",CO[C@H]1[C@H](OC(N)=O)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,92402743.0,,0,"InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25-,26+,29+/m1/s1",,R24|,testing,,422,5
+B3DB_classification_2008,mitomycin,"[(4s,6s,7r,8s)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate",CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12,5746.0,,0,"InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1",-1.0,R1|R15|R27|R30|,testing,,423,6
+B3DB_classification_3362,,,COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12,,,0,"InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6?,7-,13-,15?/m0/s1",-1.0,R13|,testing,,423,6
+B3DB_classification_4509,mitomycin,"(11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl)methyl carbamate",COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12,351727.0,,0,"InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)",-1.0,R19|R23|R27|,testing,,423,6
+B3DB_classification_4905,mitomycine,"[(4r,6r,7s,8r)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate",CO[C@@]12[C@@H]3N[C@@H]3CN1C1=C(C(=O)C(N)=C(C)C1=O)[C@@H]2COC(N)=O,231224.0,,0,"InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m0/s1",,R6|,testing,,423,6
+B3DB_classification_6510,lsm-5621,"[(4s,6s,7s,8s)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate",CO[C@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12,15560563.0,,0,"InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15+/m1/s1",,R24|,testing,,423,6
+B3DB_classification_7389,schembl10844792,"[(4r,6r,7r,8s)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate",CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1N[C@H]12,15560559.0,,0,"InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7-,13-,15-/m1/s1",,R27|R30|,testing,,423,6
+B3DB_classification_2009,plicamycin,"(2s,3s)-2-[(2s,4r,5r,6r)-4-[(2s,4r,5r,6r)-4-[(2s,4s,5r,6r)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1s,3s,4r)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2s,4r,5r,6r)-4-[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2h-anthracen-1-one",CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1,29051.0,,1,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45-,49+,50+,51-,52+/m1/s1",-1.0,R1|R27|R30|,testing,,424,6
+B3DB_classification_4500,plicamycin,"2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2h-anthracen-1-one",COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(O)C(OC3CC(C)(O)C(O)C(C)O3)C(C)O2)C(O)C(C)O1,3518632.0,,1,"InChI=1S/C52H76O24/c1-18-30(72-35-15-31(43(59)21(4)68-35)73-33-13-28(54)42(58)20(3)67-33)12-26-10-25-11-27(49(66-9)47(63)41(57)19(2)53)50(46(62)39(25)45(61)38(26)40(18)56)75-36-16-32(44(60)22(5)69-36)74-34-14-29(55)48(23(6)70-34)76-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-29,31-37,41-44,48-51,53-61,64-65H,11,13-17H2,1-9H3",-1.0,R19|R27|,testing,,424,6
+B3DB_classification_4673,cp102,"2-[4-[4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2h-anthracen-1-one",COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1,230076.0,,1,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3",-1.0,R28|R36|,testing,,424,6
+B3DB_classification_5037,plicamycin,,CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1OC1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1,,,1,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36?,37+,41+,42-,43+,44-,45-,49+,50+,51-,52+/m1/s1",,R9|,testing,,424,6
+B3DB_classification_5509,plicamycin,"(2s,3s)-2-[(2s,4r,5r,6r)-4-[(2s,4r,5s,6r)-4-[(2s,4s,5r,6r)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1s,3s,4r)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2s,4r,5r,6r)-4-[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2h-anthracen-1-one",CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1,163659.0,,0,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1",,R15|,testing,,424,6
+B3DB_classification_6499,plicamycin,"(2s,3s)-2-[(2s,4r,5r,6r)-4-[(2s,4r,5r,6r)-4-[(2s,4s,5r,6r)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1s,3s,4r)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2s,4r,5s,6r)-4-[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2h-anthracen-1-one",CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1,457831.0,,1,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43+,44-,45-,49+,50+,51-,52+/m1/s1",,R24|,testing,,424,6
+B3DB_classification_2016,astromicin,"2-amino-n-[(1s,2r,3r,4s,5s,6r)-4-amino-3-[(2r,3r,6s)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-n-methylacetamide",CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN,65345.0,,0,"InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7?,8-,9+,11+,12+,13+,14-,15-,16-,17-/m1/s1",-1.0,R1|R27|R30|,testing,,425,6
+B3DB_classification_3383,,,CO[C@@H]1[C@@H](O)[C@H](N)[C@H](O[C@@H]2O[C@H]([C@H](C)N)CC[C@@H]2N)[C@@H](O)[C@@H]1N(C)C(=O)CN,,,0,"InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8-,9-,11-,12-,13-,14-,15-,16-,17-/m0/s1",-1.0,R13|,testing,,425,6
+B3DB_classification_4513,astromicin,"2-amino-n-[4-amino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-n-methylacetamide",COC1C(O)C(N)C(OC2OC(C(C)N)CCC2N)C(O)C1N(C)C(=O)CN,2248.0,,0,"InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3",-1.0,R19|R27|,testing,,425,6
+B3DB_classification_4888,astromicin,"2-amino-n-[(2r,3r,4s,5s,6r)-4-amino-3-[(2r,3r,6s)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-n-methylacetamide",CO[C@@H]1C(N(C)C(=O)CN)[C@@H](O)[C@H](O[C@H]2O[C@H](C(C)N)CC[C@H]2N)[C@@H](N)[C@@H]1O,10386573.0,,0,"InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7?,8-,9+,11+,12?,13+,14-,15-,16-,17-/m1/s1",,R6|,testing,,425,6
+B3DB_classification_6489,,,CO[C@@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@@H]2N)[C@H](O)[C@H]1N(C)C(=O)CN,,,0,"InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8-,9-,11-,12+,13-,14+,15+,16-,17+/m0/s1",,R24|,testing,,425,6
+B3DB_classification_7402,astromicin,,CO[C@H]1[C@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@@H](C)N)CC[C@@H]2N)[C@H](O)[C@H]1N(C)C(=O)CN,,,0,"InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8+,9+,11+,12-,13-,14-,15-,16-,17-/m1/s1",,R27|R30|,testing,,425,6
+B3DB_classification_2021,brofaromine,4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidine,COc1cc(Br)c2oc(C3CCNCC3)cc2c1,44571.0,,1,"InChI=1S/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,426,1
+B3DB_classification_2034,nerisopam,"4-(7,8-dimethoxy-4-methyl-5h-2,3-benzodiazepin-1-yl)aniline",COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NN=C(C)C2,65875.0,,1,"InChI=1S/C18H19N3O2/c1-11-8-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-4-6-14(19)7-5-12/h4-7,9-10H,8,19H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,427,5
+B3DB_classification_2035,girisopam,"1-(3-chlorophenyl)-7,8-dimethoxy-4-methyl-5h-2,3-benzodiazepine",COc1cc2c(cc1OC)C(c1cccc(Cl)c1)=NN=C(C)C2,71257.0,,1,"InChI=1S/C18H17ClN2O2/c1-11-7-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-5-4-6-14(19)8-12/h4-6,8-10H,7H2,1-3H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,427,5
+B3DB_classification_2590,gyki-52466,"4-(8-methyl-9h-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline",CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3,3538.0,,1,"InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3",-1.0,R7|R29|,testing,chemical name corrected,427,5
+B3DB_classification_3115,levotofisopam,"(5s)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5h-2,3-benzodiazepine",CC[C@@H]1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21,7048810.0,,1,"InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3/t15-/m1/s1",-1.0,R13|R24|,testing,,427,5
+B3DB_classification_7224,tofisopam,"(5r)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5h-2,3-benzodiazepine",CC[C@H]1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21,204105.0,,1,"InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3/t15-/m0/s1",,R27|R30|,testing,,427,5
+B3DB_classification_2037,tisocromide,"n-[4-(dimethylamino)-4-methylpentan-2-yl]-6,7-dimethoxy-1,1-dioxo-3,4-dihydro-2,1lambda6-benzoxathiine-3-carboxamide",COc1cc2c(cc1OC)S(=O)(=O)OC(C(=O)NC(C)CC(C)(C)N(C)C)C2,65789.0,,1,"InChI=1S/C19H30N2O6S/c1-12(11-19(2,3)21(4)5)20-18(22)16-9-13-8-14(25-6)15(26-7)10-17(13)28(23,24)27-16/h8,10,12,16H,9,11H2,1-7H3,(H,20,22)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,428,4
+B3DB_classification_3413,zinc2019918,"(3s)-n-[(2s)-4-(dimethylamino)-4-methylpentan-2-yl]-6,7-dimethoxy-1,1-dioxo-3,4-dihydro-2,1lambda6-benzoxathiine-3-carboxamide",COc1cc2c(cc1OC)S(=O)(=O)O[C@H](C(=O)N[C@@H](C)CC(C)(C)N(C)C)C2,76958916.0,,1,"InChI=1S/C19H30N2O6S/c1-12(11-19(2,3)21(4)5)20-18(22)16-9-13-8-14(25-6)15(26-7)10-17(13)28(23,24)27-16/h8,10,12,16H,9,11H2,1-7H3,(H,20,22)/t12-,16-/m0/s1",-1.0,R13|,testing,,428,4
+B3DB_classification_6515,zinc2019916,"(3r)-n-[(2s)-4-(dimethylamino)-4-methylpentan-2-yl]-6,7-dimethoxy-1,1-dioxo-3,4-dihydro-2,1lambda6-benzoxathiine-3-carboxamide",COc1cc2c(cc1OC)S(=O)(=O)O[C@@H](C(=O)N[C@@H](C)CC(C)(C)N(C)C)C2,76958914.0,,1,"InChI=1S/C19H30N2O6S/c1-12(11-19(2,3)21(4)5)20-18(22)16-9-13-8-14(25-6)15(26-7)10-17(13)28(23,24)27-16/h8,10,12,16H,9,11H2,1-7H3,(H,20,22)/t12-,16+/m0/s1",,R24|,testing,,428,4
+B3DB_classification_7411,zinc2019917,"(3r)-n-[(2r)-4-(dimethylamino)-4-methylpentan-2-yl]-6,7-dimethoxy-1,1-dioxo-3,4-dihydro-2,1lambda6-benzoxathiine-3-carboxamide",COc1cc2c(cc1OC)S(=O)(=O)O[C@@H](C(=O)N[C@H](C)CC(C)(C)N(C)C)C2,76958915.0,,1,"InChI=1S/C19H30N2O6S/c1-12(11-19(2,3)21(4)5)20-18(22)16-9-13-8-14(25-6)15(26-7)10-17(13)28(23,24)27-16/h8,10,12,16H,9,11H2,1-7H3,(H,20,22)/t12-,16-/m1/s1",,R27|R30|,testing,,428,4
+B3DB_classification_2039,glaziovine,"11-hydroxy-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one",COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)CC3N(C)CC2,65631.0,,1,"InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,429,3
+B3DB_classification_3416,glaziovine,"(4s)-11-hydroxy-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one",COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)C[C@@H]3N(C)CC2,73426.0,,1,"InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/t13-/m0/s1",-1.0,R13|R27|R30|,testing,,429,3
+B3DB_classification_6517,glaziovine,"(4r)-11-hydroxy-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one",COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)C[C@H]3N(C)CC2,442245.0,,1,"InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/t13-/m1/s1",,R24|,testing,,429,3
+B3DB_classification_2043,aniracetam,1-(4-methoxybenzoyl)pyrrolidin-2-one,COc1ccc(C(=O)N2CCCC2=O)cc1,2196.0,,1,"InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|R37|,testing,,430,1
+B3DB_classification_2048,lometraline,"8-chloro-5-methoxy-n,n-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine",COc1ccc(Cl)c2c1CCCC2N(C)C,34789.0,,1,"InChI=1S/C13H18ClNO/c1-15(2)11-6-4-5-9-12(16-3)8-7-10(14)13(9)11/h7-8,11H,4-6H2,1-3H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,431,3
+B3DB_classification_3432,zinc426,"(1s)-8-chloro-5-methoxy-n,n-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine",COc1ccc(Cl)c2c1CCC[C@@H]2N(C)C,34787.0,,1,"InChI=1S/C13H18ClNO/c1-15(2)11-6-4-5-9-12(16-3)8-7-10(14)13(9)11/h7-8,11H,4-6H2,1-3H3/t11-/m0/s1",-1.0,R13|R24|,testing,,431,3
+B3DB_classification_7420,zinc2009618,"(1r)-8-chloro-5-methoxy-n,n-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine",COc1ccc(Cl)c2c1CCC[C@H]2N(C)C,129359847.0,,1,"InChI=1S/C13H18ClNO/c1-15(2)11-6-4-5-9-12(16-3)8-7-10(14)13(9)11/h7-8,11H,4-6H2,1-3H3/t11-/m1/s1",,R27|R30|,testing,,431,3
+B3DB_classification_2051,femoxetine [inn],3-[(4-methoxyphenoxy)methyl]-1-methyl-4-phenylpiperidine,COc1ccc(OCC2CN(C)CCC2c2ccccc2)cc1,43103.0,,1,"InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3",-1.0,R1|R19|R27|R27|R30|,testing,,432,5
+B3DB_classification_3435,"piperidine, 3-[(4-methoxyphenoxy)methyl]-1-methyl-4-phenyl-, cis-","(3s,4s)-3-[(4-methoxyphenoxy)methyl]-1-methyl-4-phenylpiperidine",COc1ccc(OC[C@@H]2CN(C)CC[C@@H]2c2ccccc2)cc1,71407781.0,,1,"InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3/t17-,20+/m0/s1",-1.0,R13|,testing,,432,5
+B3DB_classification_4908,schembl7358680,(3r)-3-[(4-methoxyphenoxy)methyl]-1-methyl-4-phenylpiperidine,COc1ccc(OC[C@H]2CN(C)CCC2c2ccccc2)cc1,171501.0,,1,"InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3/t17-,20?/m1/s1",,R6|,testing,,432,5
+B3DB_classification_6520,femoxetine,"(3r,4s)-3-[(4-methoxyphenoxy)methyl]-1-methyl-4-phenylpiperidine",COc1ccc(OC[C@H]2CN(C)CC[C@@H]2c2ccccc2)cc1,3012003.0,,1,"InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3/t17-,20-/m1/s1",,R24|,testing,,432,5
+B3DB_classification_7421,femoxetine,"(3r,4r)-3-[(4-methoxyphenoxy)methyl]-1-methyl-4-phenylpiperidine",COc1ccc(OC[C@H]2CN(C)CC[C@H]2c2ccccc2)cc1,13115128.0,,1,"InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3/t17-,20+/m1/s1",,R27|R30|,testing,,432,5
+B3DB_classification_2064,metralindole,"12-methoxy-4-methyl-1,4,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10(15),11,13-pentaene",COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1,68713.0,,1,"InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,433,1
+B3DB_classification_2065,noscapine,"(3s)-6,7-dimethoxy-3-[(5r)-4-methoxy-6-methyl-7,8-dihydro-5h-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3h-2-benzofuran-1-one",COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,275196.0,,1,"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1",-1.0,R1|R6|R27|R30|,testing,,434,7
+B3DB_classification_3449,"(s,r)-noscapine","(3s)-6,7-dimethoxy-3-[(5s)-4-methoxy-6-methyl-7,8-dihydro-5h-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3h-2-benzofuran-1-one",COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C,1712056.0,,1,"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18-/m0/s1",-1.0,R13|R24|,testing,,434,7
+B3DB_classification_3961,phenoxybenzamine,"2-[(1s)-4,5-dimethoxy-3-oxo-1h-2-benzofuran-1-yl]-n-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]acetamide",COc1ccc(NC(=O)C[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1N1CCCS1(=O)=O,100004768.0,,0,"InChI=1S/C22H24N2O8S/c1-29-16-7-5-13(11-15(16)24-9-4-10-33(24,27)28)23-19(25)12-18-14-6-8-17(30-2)21(31-3)20(14)22(26)32-18/h5-8,11,18H,4,9-10,12H2,1-3H3,(H,23,25)/t18-/m0/s1",-1.0,R16|R10|R10|,testing,,434,7
+B3DB_classification_3962,phenobarbital,"2-[(1r)-4,5-dimethoxy-3-oxo-1h-2-benzofuran-1-yl]-n-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]acetamide",COc1ccc(NC(=O)C[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1N1CCCS1(=O)=O,100004763.0,,1,"InChI=1S/C22H24N2O8S/c1-29-16-7-5-13(11-15(16)24-9-4-10-33(24,27)28)23-19(25)12-18-14-6-8-17(30-2)21(31-3)20(14)22(26)32-18/h5-8,11,18H,4,9-10,12H2,1-3H3,(H,23,25)/t18-/m1/s1",-1.0,R16|R16|R10|R10|,testing,,434,7
+B3DB_classification_4005,trimipramine,"(3r)-6,7-dimethoxy-3-[(1-oxo-3h-2-benzofuran-5-yl)amino]-3h-2-benzofuran-1-one",COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc2c(c1)COC2=O,100005584.0,,1,"InChI=1S/C18H15NO6/c1-22-13-6-5-12-14(15(13)23-2)18(21)25-16(12)19-10-3-4-11-9(7-10)8-24-17(11)20/h3-7,16,19H,8H2,1-2H3/t16-/m1/s1",-1.0,R16|R10|R10|,testing,,434,7
+B3DB_classification_4565,noscapine,"6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5h-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3h-2-benzofuran-1-one",COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,4544.0,,1,"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3",-1.0,R19|R27|,testing,,434,7
+B3DB_classification_7427,noscapine,"(3r)-6,7-dimethoxy-3-[(5s)-4-methoxy-6-methyl-7,8-dihydro-5h-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3h-2-benzofuran-1-one",COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C,262535.0,,1,"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m0/s1",,R27|R30|,testing,,434,7
+B3DB_classification_2097,dexrazoxane,"4-[(2s)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione",C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,71384.0,,0,"InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1",-1.0,R1|R13|R9|R24|R27|R27|R30|,testing,,435,2
+B3DB_classification_4215,razoxane,"4-[2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione",CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,30623.0,,0,"InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)",-1.0,R19|R28|R14|R23|R27|R36|,testing,,435,2
+B3DB_classification_2117,amphotericinb,"(1r,3s,5r,6r,9r,11r,15s,16r,17r,18s,19z,21z,23z,25z,27z,29z,31z,33r,35s,36r,37s)-33-[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid",C[C@@H]1[C@H](O)[C@@H](C)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,91827561.0,,0,"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5-,9-7-,10-8-,13-11-,14-12-,17-15-,18-16-/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1",-1.0,R1|R27|R30|,testing,,436,15
+B3DB_classification_3554,,,C[C@H]1[C@@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2OC(O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)[C@@H](O)CC[C@H](O)C[C@H](O)C[C@H](O)CC(=O)O[C@H]1C,,,0,"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28+,29-,30-,31-,32-,33-,34+,35-,36-,37-,38-,40-,41-,42-,43+,44-,46+,47?/m0/s1",-1.0,R13|,testing,,436,15
+B3DB_classification_3555,,,C[C@H]1[C@@H](O)[C@@H](C)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2OC(O)(C[C@@H](O)C[C@H](O)[C@@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@@H]2C(=O)O,,,0,"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5-,9-7-,10-8-,13-11-,14-12-,17-15-,18-16-/t27-,28+,29-,30-,31-,32-,33-,34+,35-,36-,37-,38-,40-,41-,42-,43+,44-,46+,47?/m0/s1",-1.0,R13|,testing,,436,15
+B3DB_classification_4295,amphotericinb,"33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid",CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,53859529.0,,0,"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)",-1.0,R19|R19|R27|,testing,,436,15
+B3DB_classification_4668,amfetamine,"33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid",CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,1972.0,,0,"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)",-1.0,R28|R36|,testing,,436,15
+B3DB_classification_4941,amphotericin-b,,C[C@@H]1[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,,,0,"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/t27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,37-,38-,40+,41+,42+,43-,44+,46+,47+/m0/s1",,R6|,testing,,436,15
+B3DB_classification_5042,amphotericinb,,C[C@@H]1[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@@H](O)CC(=O)O[C@@H]1C)C[C@@H](O)[C@@H]2C(=O)O,,,0,"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/t27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37+,38+,40-,41+,42+,43-,44-,46+,47-/m0/s1",,R9|,testing,,436,15
+B3DB_classification_5162,nystatin,"20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid",CC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O,3468412.0,,0,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)",,R14|,testing,,436,15
+B3DB_classification_5281,mepartricin,"methyl (19e,21e,23z,25z,27e,29e,31e)-34-[(3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate",CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(O3)C(OC3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)C/C=C/C=C/C=C/C=C\C=C/C=C/C=C/C2C)cc1,56842231.0,,0,"InChI=1S/C60H88N2O19/c1-36-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-50(79-59-55(74)53(61)54(73)38(3)78-59)57-52(58(75)77-5)49(71)35-60(76,81-57)34-47(69)31-45(67)29-43(65)27-42(64)28-44(66)30-46(68)33-51(72)80-56(36)37(2)21-26-41(63)32-48(70)39-22-24-40(62-4)25-23-39/h6-19,22-25,36-38,41-43,45-47,49-50,52-57,59,62-65,67-69,71,73-74,76H,20-21,26-35,61H2,1-5H3/b7-6-,10-8+,11-9-,14-12+,15-13+,18-16+,19-17+/t36?,37?,38-,41?,42?,43?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,57?,59?,60?/m1/s1",,R14|,testing,,436,15
+B3DB_classification_5321,amphotericin b,"(1r,3s,5r,6r,9r,11r,15s,16r,17r,18s,19e,21e,23e,25e,27e,29e,31e,33r,35s,36r,37s)-33-[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid",C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,5280965.0,,0,"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1",,R14|,testing,,436,15
+B3DB_classification_5667,natamycin,,CC1C/C=C\C=C\C=C/C=C\C(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3/C=C\C(=O)O1)CC(O)C2C(=O)O,,,0,"InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5-,8-6-,11-9-,13-12-",,R23|,testing,,436,15
+B3DB_classification_6579,,,C[C@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C\C=C\C=C\C=C\C=C/[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)[C@@H](O)CC[C@@H](O)C[C@@H](O)C[C@H](O)CC(=O)O[C@@H]1C,,,0,"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7-,10-8+,13-11+,14-12+,17-15+,18-16-/t27-,28+,29+,30-,31+,32+,33-,34+,35-,36-,37-,38-,40-,41-,42+,43+,44+,46-,47-/m0/s1",,R24|,testing,,436,15
+B3DB_classification_6581,,,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C\C=C\C=C\[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@@H](O)CC(=O)O[C@@H]1C)C[C@@H](O)[C@@H]2C(=O)O,,,0,"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8-,13-11+,14-12+,17-15+,18-16+/t27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37+,38+,40-,41+,42+,43-,44-,46+,47-/m0/s1",,R24|,testing,,436,15
+B3DB_classification_7473,,,C[C@H]1[C@@H](O)[C@H](C)C=CC=CC=CC=CC=CC=CC=C[C@](O)(O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@@H](O)[C@H]2C(=O)O,,,0,"InChI=1S/C47H73NO18/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-20-46(61,66-45-43(58)40(48)42(57)30(4)64-45)26-37-39(44(59)60)36(54)25-47(62,65-37)24-33(51)22-35(53)34(52)19-18-31(49)21-32(50)23-38(55)63-29(3)28(2)41(27)56/h5-17,20,27-37,39-43,45,49-54,56-58,61-62H,18-19,21-26,48H2,1-4H3,(H,59,60)/t27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37+,39-,40+,41+,42-,43+,45+,46+,47+/m1/s1",,R27|,testing,,436,15
+B3DB_classification_7524,amphotericin-b,,C[C@H]1[C@@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@@H](O)[C@@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H]1C)C[C@H](O)[C@H]2C(=O)O,,,0,"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/t27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37-,38+,40+,41-,42-,43-,44-,46+,47-/m0/s1",,R27|R30|,testing,,436,15
+B3DB_classification_2124,imipenem-1-wasser,"(5r,6s)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1s)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate",C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN=CN)C[C@H]12,47317.0,,0,"InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7+,9+/m0/s1",-1.0,R1|R27|R30|,testing,,437,7
+B3DB_classification_3547,,,C[C@H](O)C1C(=O)N2C(C(=O)O)=C(SCC/N=C\N)C[C@@H]12,,,0,"InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9?/m0/s1",-1.0,R13|R13|,testing,,437,7
+B3DB_classification_4224,schembl10033978,3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,CC(O)C1C(=O)N2C(C(=O)O)=C(SCCN=CN)CC12,3695.0,,0,"InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)",-1.0,R19|R27|,testing,,437,7
+B3DB_classification_4694,"(5r,6s)-3-[(3r)-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-6-[(1r)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid","(5r,6s)-3-[(3r)-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-6-[(1r)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid",CC(=N)N1CC[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1,9840851.0,,0,"InChI=1S/C15H21N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7,9-10,12,16,19H,3-6H2,1-2H3,(H,21,22)/t7-,9-,10-,12-/m1/s1",,R6|,testing,,437,7
+B3DB_classification_4923,imipenem,"(5r,6s)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1r)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid",C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN=CN)C[C@H]12,104838.0,,0,"InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1",,R6|R24|,testing,,437,7
+B3DB_classification_7516,ncgc00016928-01,"(5s,6r)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1s)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid",C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCN=CN)C[C@@H]12,6604435.0,,0,"InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m0/s1",,R27|,testing,,437,7
+B3DB_classification_7519,zinc3830926,"(5s,6s)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1s)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid",C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN=CN)C[C@@H]12,40467186.0,,0,"InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9+/m0/s1",,R27|R30|,testing,,437,7
+B3DB_classification_2125,gacyclidine,"1-[(1r,2s)-2-methyl-1-thiophen-2-ylcyclohexyl]piperidine",C[C@H]1CCCC[C@@]1(c1cccs1)N1CCCCC1,176265.0,,1,"InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3/t14-,16+/m0/s1",-1.0,R1|R27|R30|,testing,,438,5
+B3DB_classification_3556,,,C[C@H]1CCCCC1(c1cccs1)N1CCCCC1,,,1,"InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3/t14-,16?/m0/s1",-1.0,R13|,testing,,438,5
+B3DB_classification_4316,schembl3457748,1-(2-methyl-1-thiophen-2-ylcyclohexyl)piperidine,CC1CCCCC1(c1cccs1)N1CCCCC1,9816725.0,,1,"InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3",-1.0,R19|R6|R27|,testing,,438,5
+B3DB_classification_6565,1-[1-(2-thienyl)-2alpha-methylcyclohexan-1beta-yl]piperidine,"1-[(1r,2r)-2-methyl-1-thiophen-2-ylcyclohexyl]piperidine",C[C@@H]1CCCC[C@@]1(c1cccs1)N1CCCCC1,9903377.0,,1,"InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3/t14-,16-/m1/s1",,R24|,testing,,438,5
+B3DB_classification_7526,2methylthiophencyclidine (gacyclidine),"1-[(1s,2s)-2-methyl-1-thiophen-2-ylcyclohexyl]piperidine",C[C@H]1CCCC[C@]1(c1cccs1)N1CCCCC1,70017045.0,,1,"InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3/t14-,16-/m0/s1",,R27|R30|,testing,,438,5
+B3DB_classification_2152,choline,2-hydroxyethyl(trimethyl)azanium,C[N+](C)(C)CCO,305.0,,1,"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",-1.0,R1|R13|R27|R30|,testing,,439,2
+B3DB_classification_5835,decamethonium,trimethyl-[10-(trimethylazaniumyl)decyl]azanium,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,2968.0,,0,"InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2",,R23|,testing,,439,2
+B3DB_classification_2161,harmalol,"1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one",Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12,68094.0,,1,"InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3",-1.0,R1|R13|R27|R30|,testing,,440,1
+B3DB_classification_2163,vitamine(alpha-tocopherol),"(2r)-2,5,7,8-tetramethyl-2-[(4r,8r)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol",Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,14985.0,,1,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",-1.0,R1|R6|R27|R30|,testing,,441,2
+B3DB_classification_6656,(-)-alpha-tocopherol,"(2s)-2,5,7,8-tetramethyl-2-[(4s,8s)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol",Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2,1742129.0,,1,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1",,R24|R27|R30|,testing,,441,2
+B3DB_classification_2164,atibeprone,"3,4-dimethyl-7-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one",Cc1c(C)c2ccc(OCc3nnc(C(C)C)s3)cc2oc1=O,179342.0,,1,"InChI=1S/C17H18N2O3S/c1-9(2)16-19-18-15(23-16)8-21-12-5-6-13-10(3)11(4)17(20)22-14(13)7-12/h5-7,9H,8H2,1-4H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,442,1
+B3DB_classification_2169,dactinomycin,"2-amino-4,6-dimethyl-3-oxo-1-n,9-n-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide",Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O,2019.0,,0,"InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)",-1.0,R1|R19|R27|R27|R30|,testing,,443,4
+B3DB_classification_4969,dactinomycin,"2-amino-4,6-dimethyl-3-oxo-1-n,9-n-bis[(3r,6s,7r,10s,16s)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide",Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O,457193.0,,0,"InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1",,R6|R15|R23|,testing,,443,4
+B3DB_classification_6661,,,Cc1ccc(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H]2C)c2c1OC1=C(N2)C(C(=O)N[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@H](C(C)C)C(=O)O[C@@H]2C)=C(N)C(=O)[C@@H]1C,,,0,"InChI=1S/C62H88N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,32-34,36-37,42-45,48-49,64H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t32-,33-,34+,36+,37-,42+,43-,44-,45+,48-,49+/m0/s1",,R24|,testing,,443,4
+B3DB_classification_7574,dactinomycin,,Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H]4C)c3nc-2c(C(=O)N[C@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O,,,0,"InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34+,36+,37-,42+,43+,44-,45+,48-,49+/m0/s1",,R27|R30|,testing,,443,4
+B3DB_classification_2173,brosotamide,5-bromo-2-hydroxy-3-methylbenzamide,Cc1cc(Br)cc(C(N)=O)c1O,38706.0,,1,"InChI=1S/C8H8BrNO2/c1-4-2-5(9)3-6(7(4)11)8(10)12/h2-3,11H,1H3,(H2,10,12)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,444,1
+B3DB_classification_2176,cetohexazine,"3,5-dimethyl-1h-pyridazin-6-one",Cc1cc(C)c(=O)[nH]n1,193965.0,,1,"InChI=1S/C6H8N2O/c1-4-3-5(2)7-8-6(4)9/h3H,1-2H3,(H,8,9)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,445,1
+B3DB_classification_2179,amiflamine,"4-[(2s)-2-aminopropyl]-n,n,3-trimethylaniline;(2r,3r)-2,3-dihydroxybutanedioic acid",Cc1cc(N(C)C)ccc1C[C@H](C)N,71221.0,,1,"InChI=1S/C12H20N2/c1-9-7-12(14(3)4)6-5-11(9)8-10(2)13/h5-7,10H,8,13H2,1-4H3/t10-/m0/s1",-1.0,R1|R13|R27|R27|R30|R30|,testing,,446,3
+B3DB_classification_4586,amiflamine,"4-(2-aminopropyl)-n,n,3-trimethylaniline",Cc1cc(N(C)C)ccc1CC(C)N,3043606.0,,1,"InChI=1S/C12H20N2/c1-9-7-12(14(3)4)6-5-11(9)8-10(2)13/h5-7,10H,8,13H2,1-4H3",-1.0,R19|R6|R27|,testing,,446,3
+B3DB_classification_6660,77518-08-2,"4-[(2r)-2-aminopropyl]-n,n,3-trimethylaniline",Cc1cc(N(C)C)ccc1C[C@@H](C)N,6336525.0,,1,"InChI=1S/C12H20N2/c1-9-7-12(14(3)4)6-5-11(9)8-10(2)13/h5-7,10H,8,13H2,1-4H3/t10-/m1/s1",,R24|,testing,,446,3
+B3DB_classification_2190,dicarbine,"2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole",Cc1ccc2c(c1)C1CN(C)CCC1N2,65684.0,,1,"InChI=1S/C13H18N2/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12/h3-4,7,11,13-14H,5-6,8H2,1-2H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,447,4
+B3DB_classification_3602,schembl4942866,"(4as,9bs)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole",Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2,928501.0,,1,"InChI=1S/C13H18N2/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12/h3-4,7,11,13-14H,5-6,8H2,1-2H3/t11-,13+/m1/s1",-1.0,R13|,testing,,447,4
+B3DB_classification_6662,ncgc00160499-01,"(4ar,9br)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole",Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2,6335626.0,,1,"InChI=1S/C13H18N2/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12/h3-4,7,11,13-14H,5-6,8H2,1-2H3/t11-,13+/m0/s1",,R24|,testing,,447,4
+B3DB_classification_7585,dicarbine,"(4ar,9bs)-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole",Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2,108089.0,,1,"InChI=1S/C13H18N2/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12/h3-4,7,11,13-14H,5-6,8H2,1-2H3/t11-,13-/m1/s1",,R27|R30|,testing,,447,4
+B3DB_classification_2192,pirlindole,"hydron;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;chloride",Cc1ccc2c(c1)c1c3n2CCNC3CCC1,68802.0,,1,"InChI=1S/C15H18N2/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13/h5-6,9,13,16H,2-4,7-8H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,448,3
+B3DB_classification_3603,pirlindole,"(5s)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene",Cc1ccc2c(c1)c1c3n2CCN[C@H]3CCC1,667444.0,,1,"InChI=1S/C15H18N2/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13/h5-6,9,13,16H,2-4,7-8H2,1H3/t13-/m0/s1",-1.0,R13|R27|R30|,testing,,448,3
+B3DB_classification_6664,schembl18877133,"(5r)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene",Cc1ccc2c(c1)c1c3n2CCN[C@@H]3CCC1,827442.0,,1,"InChI=1S/C15H18N2/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13/h5-6,9,13,16H,2-4,7-8H2,1H3/t13-/m1/s1",,R24|,testing,,448,3
+B3DB_classification_2196,xylazine,"n-(2,6-dimethylphenyl)-5,6-dihydro-4h-1,3-thiazin-2-amine",Cc1cccc(C)c1NC1=NCCCS1,5707.0,,1,"InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,449,1
+B3DB_classification_2197,detomidine,"5-[(2,3-dimethylphenyl)methyl]-1h-imidazole",Cc1cccc(Cc2cnc[nH]2)c1C,56032.0,,1,"InChI=1S/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14)",-1.0,R1|R13|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,450,4
+B3DB_classification_5340,medetomidine,"5-[1-(2,3-dimethylphenyl)ethyl]-1h-imidazole",Cc1cccc(C(C)c2cnc[nH]2)c1C,68602.0,,1,"InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)",,R14|R23|,testing,,450,4
+B3DB_classification_5903,betazole,2-(1h-pyrazol-5-yl)ethanamine,NCCc1ccn[nH]1,7741.0,,0,"InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)",,R23|,testing,,450,4
+B3DB_classification_5904,histamine phosphate,2-(1h-imidazol-5-yl)ethanamine,NCCc1cnc[nH]1,774.0,,0,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",,R23|,testing,,450,4
+B3DB_classification_2198,ralitoline,"(2z)-n-(2-chloro-6-methylphenyl)-2-(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)acetamide",Cc1cccc(Cl)c1NC(=O)/C=C1\SCC(=O)N1C,6436118.0,,1,"InChI=1S/C13H13ClN2O2S/c1-8-4-3-5-9(14)13(8)15-10(17)6-12-16(2)11(18)7-19-12/h3-6H,7H2,1-2H3,(H,15,17)/b12-6-",-1.0,R1|R7|R13|R6|R24|R27|R29|R30|,testing,,451,3
+B3DB_classification_3605,ralitoline,"(2e)-n-(2-chloro-6-methylphenyl)-2-(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)acetamide",Cc1cccc(Cl)c1NC(=O)/C=C1/SCC(=O)N1C,70685130.0,,1,"InChI=1S/C13H13ClN2O2S/c1-8-4-3-5-9(14)13(8)15-10(17)6-12-16(2)11(18)7-19-12/h3-6H,7H2,1-2H3,(H,15,17)/b12-6+",-1.0,R13|R27|R30|,testing,,451,3
+B3DB_classification_4589,ralitoline,"n-(2-chloro-6-methylphenyl)-2-(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)acetamide",Cc1cccc(Cl)c1NC(=O)C=C1SCC(=O)N1C,71189.0,,1,"InChI=1S/C13H13ClN2O2S/c1-8-4-3-5-9(14)13(8)15-10(17)6-12-16(2)11(18)7-19-12/h3-6H,7H2,1-2H3,(H,15,17)",-1.0,R19|R27|,testing,,451,3
+B3DB_classification_2201,ifoxetine,"(3r,4s)-4-(2,3-dimethylphenoxy)piperidin-3-ol",Cc1cccc(O[C@H]2CCNC[C@H]2O)c1C,71971.0,,1,"InChI=1S/C13H19NO2/c1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15/h3-5,11,13-15H,6-8H2,1-2H3/t11-,13+/m1/s1",-1.0,R1|R6|R27|R30|,testing,,452,3
+B3DB_classification_3608,schembl3961263,"(3s,4s)-4-(2,3-dimethylphenoxy)piperidin-3-ol",Cc1cccc(O[C@H]2CCNC[C@@H]2O)c1C,54546991.0,,1,"InChI=1S/C13H19NO2/c1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15/h3-5,11,13-15H,6-8H2,1-2H3/t11-,13-/m0/s1",-1.0,R13|R24|R27|R30|,testing,,452,3
+B3DB_classification_4590,ifoxetine,"4-(2,3-dimethylphenoxy)piperidin-3-ol",Cc1cccc(OC2CCNCC2O)c1C,13186895.0,,1,"InChI=1S/C13H19NO2/c1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15/h3-5,11,13-15H,6-8H2,1-2H3",-1.0,R19|R27|,testing,,452,3
+B3DB_classification_2207,toloxychlorinol,"2,2,2-trichloro-1-[3-(2-methylphenoxy)-2-(2,2,2-trichloro-1-hydroxyethoxy)propoxy]ethanol",Cc1ccccc1OCC(COC(O)C(Cl)(Cl)Cl)OC(O)C(Cl)(Cl)Cl,71215.0,,1,"InChI=1S/C14H16Cl6O5/c1-8-4-2-3-5-10(8)23-6-9(25-12(22)14(18,19)20)7-24-11(21)13(15,16)17/h2-5,9,11-12,21-22H,6-7H2,1H3",-1.0,R1|R19|R6|R27|R27|R30|,testing,,453,3
+B3DB_classification_3611,toloxychlorinol,"(1s)-2,2,2-trichloro-1-[(2s)-3-(2-methylphenoxy)-2-[(1s)-2,2,2-trichloro-1-hydroxyethoxy]propoxy]ethanol",Cc1ccccc1OC[C@@H](CO[C@H](O)C(Cl)(Cl)Cl)O[C@H](O)C(Cl)(Cl)Cl,76959911.0,,1,"InChI=1S/C14H16Cl6O5/c1-8-4-2-3-5-10(8)23-6-9(25-12(22)14(18,19)20)7-24-11(21)13(15,16)17/h2-5,9,11-12,21-22H,6-7H2,1H3/t9-,11-,12-/m0/s1",-1.0,R13|R27|R30|,testing,,453,3
+B3DB_classification_6668,unii-a41z78sd75 component ipvvzyzttkhxkk-wcqgtbresa-n,"(1r)-2,2,2-trichloro-1-[(2s)-3-(2-methylphenoxy)-2-[(1s)-2,2,2-trichloro-1-hydroxyethoxy]propoxy]ethanol",Cc1ccccc1OC[C@@H](CO[C@@H](O)C(Cl)(Cl)Cl)O[C@H](O)C(Cl)(Cl)Cl,76959912.0,,1,"InChI=1S/C14H16Cl6O5/c1-8-4-2-3-5-10(8)23-6-9(25-12(22)14(18,19)20)7-24-11(21)13(15,16)17/h2-5,9,11-12,21-22H,6-7H2,1H3/t9-,11+,12-/m0/s1",,R24|,testing,,453,3
+B3DB_classification_2208,tigabine,"(3r)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid",Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C,60648.0,,1,"InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1",-1.0,R1|R7|R6|R15|R24|R26|R27|R29|R30|R34|,testing,,454,3
+B3DB_classification_3612,115103-55-4,"(3s)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid",Cc1ccsc1C(=CCCN1CCC[C@H](C(=O)O)C1)c1sccc1C,10452119.0,,1,"InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m0/s1",-1.0,R13|R27|R27|R30|,testing,,454,3
+B3DB_classification_4592,109857-64-9,"1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid",Cc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C,5466.0,,1,"InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)",-1.0,R19|R14|R23|R27|R37|,testing,,454,3
+B3DB_classification_2210,,,Cc1cn[o+]c(C([NH])CC(C)C(C)(C)N(C(C)(C)C)C(C)(N)N)c1O,,,1,"InChI=1S/C18H34N5O2/c1-11-10-22-25-15(14(11)24)13(19)9-12(2)17(6,7)23(16(3,4)5)18(8,20)21/h10,12-13,19H,9,20-21H2,1-8H3/p+1",-1.0,R1|R28|R9|R30|,testing,,455,2
+B3DB_classification_3616,,,Cc1cn[o+]c(C(N)CC(C)C(C)(C)N(C(C)(C)C)C(C)(N)N)c1O,,,1,"InChI=1S/C18H35N5O2/c1-11-10-22-25-15(14(11)24)13(19)9-12(2)17(6,7)23(16(3,4)5)18(8,20)21/h10,12-13H,9,19-21H2,1-8H3/p+1",-1.0,R13|,testing,,455,2
+B3DB_classification_2219,ornidazole,1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol,Cc1ncc([N+](=O)[O-])n1CC(O)CCl,28061.0,,1,"InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3",-1.0,R1|R19|R27|R27|R30|R36|,testing,,456,2
+B3DB_classification_3622,ornidazole,(2s)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol,Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl,6541429.0,,1,"InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3/t6-/m1/s1",-1.0,R13|R24|R27|R30|,testing,,456,2
+B3DB_classification_2222,modaline,2-methyl-3-piperidin-1-ylpyrazine,Cc1nccnc1N1CCCCC1,17860.0,,1,"InChI=1S/C10H15N3/c1-9-10(12-6-5-11-9)13-7-3-2-4-8-13/h5-6H,2-4,7-8H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,457,1
+B3DB_classification_2223,clomethiazole,"5-(2-chloroethyl)-4-methyl-1,3-thiazole",Cc1ncsc1CCCl,10783.0,,1,"InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3",-1.0,R1|R13|R19|R6|R14|R24|R27|R27|R27|R30|R30|R36|,testing,,458,1
+B3DB_classification_2224,zometapine,"4-(3-chlorophenyl)-1,3-dimethyl-7,8-dihydro-6h-pyrazolo[3,4-e][1,4]diazepine",Cc1nn(C)c2c1C(c1cccc(Cl)c1)=NCCN2,135410917.0,,1,"InChI=1S/C14H15ClN4/c1-9-12-13(10-4-3-5-11(15)8-10)16-6-7-17-14(12)19(2)18-9/h3-5,8,17H,6-7H2,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,459,1
+B3DB_classification_2241,spiclamine,"4-[(1's,3's,4's)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine",Clc1ccc([C@@H]2[C@H]3CC[C@@H](C3)C23CCC(N2CCOCC2)=N3)cc1,3086308.0,,1,"InChI=1S/C20H25ClN2O/c21-17-5-2-14(3-6-17)19-15-1-4-16(13-15)20(19)8-7-18(22-20)23-9-11-24-12-10-23/h2-3,5-6,15-16,19H,1,4,7-13H2/t15-,16-,19+,20?/m0/s1",-1.0,R1|R6|R27|R30|,testing,,460,4
+B3DB_classification_3639,schembl11350598,"4-[3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine",Clc1ccc(C2C3CCC(C3)C23CCC(N2CCOCC2)=N3)cc1,23453660.0,,1,"InChI=1S/C20H25ClN2O/c21-17-5-2-14(3-6-17)19-15-1-4-16(13-15)20(19)8-7-18(22-20)23-9-11-24-12-10-23/h2-3,5-6,15-16,19H,1,4,7-13H2",-1.0,R13|R19|R27|,testing,,460,4
+B3DB_classification_6680,,,Clc1ccc([C@H]2[C@H]3CC[C@H](C3)[C@]23CCC(N2CCOCC2)=N3)cc1,,,1,"InChI=1S/C20H25ClN2O/c21-17-5-2-14(3-6-17)19-15-1-4-16(13-15)20(19)8-7-18(22-20)23-9-11-24-12-10-23/h2-3,5-6,15-16,19H,1,4,7-13H2/t15-,16+,19-,20+/m0/s1",,R24|,testing,,460,4
+B3DB_classification_7604,spiclamine,,Clc1ccc([C@H]2[C@H]3CC[C@@H](C3)[C@@]23CCC(N2CCOCC2)=N3)cc1,,,1,"InChI=1S/C20H25ClN2O/c21-17-5-2-14(3-6-17)19-15-1-4-16(13-15)20(19)8-7-18(22-20)23-9-11-24-12-10-23/h2-3,5-6,15-16,19H,1,4,7-13H2/t15-,16-,19-,20-/m0/s1",,R27|R30|,testing,,460,4
+B3DB_classification_2247,clotrimazole,1-[(2-chlorophenyl)-diphenylmethyl]imidazole,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,2812.0,,0,"InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H",-1.0,R1|R13|R14|R15|R23|R27|R30|,testing,,461,2
+B3DB_classification_5883,flutrimazole,1-[(2-fluorophenyl)-(4-fluorophenyl)-phenylmethyl]imidazole,Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1,3401.0,,0,"InChI=1S/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H",,R23|,testing,,461,2
+B3DB_classification_2253,suritozole,"5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione",Cn1nc(-c2cccc(F)c2)n(C)c1=S,25431.0,,1,"InChI=1S/C10H10FN3S/c1-13-9(12-14(2)10(13)15)7-4-3-5-8(11)6-7/h3-6H,1-2H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,462,1
+B3DB_classification_2254,fepitrizol,"[2-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)phenyl]methanol",Cn1nc(-c2cccnc2)nc1-c1ccccc1CO,68702.0,,1,"InChI=1S/C15H14N4O/c1-19-15(13-7-3-2-5-12(13)10-20)17-14(18-19)11-6-4-8-16-9-11/h2-9,20H,10H2,1H3",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,463,1
+B3DB_classification_2257,cryofluorane,"1,2-dichloro-1,1,2,2-tetrafluoroethane",FC(F)(Cl)C(F)(F)Cl,6429.0,,1,"InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,464,1
+B3DB_classification_2261,xaliproden,"1-(2-naphthalen-2-ylethyl)-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2h-pyridine",FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1,128919.0,,1,"InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,465,1
+B3DB_classification_2264,elopiprazole,1-(1-benzofuran-7-yl)-4-[[5-(4-fluorophenyl)-1h-pyrrol-2-yl]methyl]piperazine,Fc1ccc(-c2ccc(CN3CCN(c4cccc5ccoc45)CC3)[nH]2)cc1,208917.0,,1,"InChI=1S/C23H22FN3O/c24-19-6-4-17(5-7-19)21-9-8-20(25-21)16-26-11-13-27(14-12-26)22-3-1-2-18-10-15-28-23(18)22/h1-10,15,25H,11-14,16H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,466,1
+B3DB_classification_2267,gevotroline,"8-fluoro-2-(3-pyridin-3-ylpropyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole",Fc1ccc2[nH]c3c(c2c1)CN(CCCc1cccnc1)CC3,60547.0,,1,"InChI=1S/C19H20FN3/c20-15-5-6-18-16(11-15)17-13-23(10-7-19(17)22-18)9-2-4-14-3-1-8-21-12-14/h1,3,5-6,8,11-12,22H,2,4,7,9-10,13H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,467,2
+B3DB_classification_2268,carvotroline,"8-fluoro-2-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole",Fc1ccc2[nH]c3c(c2c1)CN(CCc1ccncc1)CC3,72038.0,,1,"InChI=1S/C18H18FN3/c19-14-1-2-17-15(11-14)16-12-22(10-6-18(16)21-17)9-5-13-3-7-20-8-4-13/h1-4,7-8,11,21H,5-6,9-10,12H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,467,2
+B3DB_classification_2277,nitrafudam,5-(2-nitrophenyl)furan-2-carboximidamide,N=C(N)c1ccc(-c2ccccc2[N+](=O)[O-])o1,163304.0,,1,"InChI=1S/C11H9N3O3/c12-11(13)10-6-5-9(17-10)7-3-1-2-4-8(7)14(15)16/h1-6H,(H3,12,13)",-1.0,R1|R19|R6|R27|R27|R27|R30|R30|,testing,,468,1
+B3DB_classification_2278,trizoxime,"5-benzyl-4-hydroxy-n-oxo-1,2-dihydro-1,2,5-benzotriazepine-3-carboximidamide",N=C(N=O)c1[nH][nH]c2ccccc2n(Cc2ccccc2)c1O,3047751.0,,1,"InChI=1S/C16H15N5O2/c17-15(20-23)14-16(22)21(10-11-6-2-1-3-7-11)13-9-5-4-8-12(13)18-19-14/h1-9,17-19,22H,10H2",-1.0,R1|R13|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,469,1
+B3DB_classification_2279,timirdine,"5-chloro-2-(2-imino-1,3-thiazolidin-3-yl)aniline",N=C1SCCN1c1ccc(Cl)cc1N,3063289.0,,1,"InChI=1S/C9H10ClN3S/c10-6-1-2-8(7(11)5-6)13-3-4-14-9(13)12/h1-2,5,12H,3-4,11H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,470,1
+B3DB_classification_2283,oxanamide,oxane-2-carboxamide,NC(=O)C1CCCCO1,22036682.0,,1,"InChI=1S/C6H11NO2/c7-6(8)5-3-1-2-4-9-5/h5H,1-4H2,(H2,7,8)",-1.0,R1|R27|R30|,testing,,471,2
+B3DB_classification_3670,schembl4492294,(2s)-oxane-2-carboxamide,NC(=O)[C@@H]1CCCCO1,69064617.0,,1,"InChI=1S/C6H11NO2/c7-6(8)5-3-1-2-4-9-5/h5H,1-4H2,(H2,7,8)/t5-/m0/s1",-1.0,R13|,testing,,471,2
+B3DB_classification_2285,doliracetam,2-(2-oxo-3-phenyl-3h-indol-1-yl)acetamide,NC(=O)CN1C(=O)C(c2ccccc2)c2ccccc21,208851.0,,1,"InChI=1S/C16H14N2O2/c17-14(19)10-18-13-9-5-4-8-12(13)15(16(18)20)11-6-2-1-3-7-11/h1-9,15H,10H2,(H2,17,19)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,472,5
+B3DB_classification_2286,paraxazone,"2-(3-oxo-1,4-benzoxazin-4-yl)acetamide",NC(=O)CN1C(=O)COc2ccccc21,3047812.0,,1,"InChI=1S/C10H10N2O3/c11-9(13)5-12-7-3-1-2-4-8(7)15-6-10(12)14/h1-4H,5-6H2,(H2,11,13)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,472,5
+B3DB_classification_2289,caroxazone,"2-(2-oxo-4h-1,3-benzoxazin-3-yl)acetamide",NC(=O)CN1Cc2ccccc2OC1=O,29083.0,,1,"InChI=1S/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,472,5
+B3DB_classification_3665,unii-5359i0ru7w,2-[(3s)-2-oxo-3-phenyl-3h-indol-1-yl]acetamide,NC(=O)CN1C(=O)[C@@H](c2ccccc2)c2ccccc21,76957916.0,,1,"InChI=1S/C16H14N2O2/c17-14(19)10-18-13-9-5-4-8-12(13)15(16(18)20)11-6-2-1-3-7-11/h1-9,15H,10H2,(H2,17,19)/t15-/m0/s1",-1.0,R13|R27|R30|,testing,,472,5
+B3DB_classification_6693,unii-u5xbm7n6a3,2-[(3r)-2-oxo-3-phenyl-3h-indol-1-yl]acetamide,NC(=O)CN1C(=O)[C@H](c2ccccc2)c2ccccc21,76957915.0,,1,"InChI=1S/C16H14N2O2/c17-14(19)10-18-13-9-5-4-8-12(13)15(16(18)20)11-6-2-1-3-7-11/h1-9,15H,10H2,(H2,17,19)/t15-/m1/s1",,R24|,testing,,472,5
+B3DB_classification_2298,robalzotan,"(3r)-3-[di(cyclobutyl)amino]-8-fluoro-3,4-dihydro-2h-chromene-5-carboxamide",NC(=O)c1ccc(F)c2c1C[C@@H](N(C1CCC1)C1CCC1)CO2,3055171.0,,1,"InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/t13-/m1/s1",-1.0,R1|R6|R24|R27|R27|R30|R30|,testing,,473,3
+B3DB_classification_3671,"(3s)-3-[di(cyclobutyl)amino]-8-fluoro-3,4-dihydro-2h-chromene-5-carboxamide","(3s)-3-[di(cyclobutyl)amino]-8-fluoro-3,4-dihydro-2h-chromene-5-carboxamide",NC(=O)c1ccc(F)c2c1C[C@H](N(C1CCC1)C1CCC1)CO2,12016891.0,,1,"InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/t13-/m0/s1",-1.0,R13|,testing,,473,3
+B3DB_classification_4614,robalzotan,"3-[di(cyclobutyl)amino]-8-fluoro-3,4-dihydro-2h-chromene-5-carboxamide",NC(=O)c1ccc(F)c2c1CC(N(C1CCC1)C1CCC1)CO2,12016890.0,,1,"InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)",-1.0,R19|R27|,testing,,473,3
+B3DB_classification_2300,rufinamide,"1-[(2,6-difluorophenyl)methyl]triazole-4-carboxamide",NC(=O)c1cn(Cc2c(F)cccc2F)nn1,129228.0,,1,"InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)",-1.0,R1|R13|R19|R6|R23|R24|R27|R27|R27|R30|R30|,testing,,474,1
+B3DB_classification_2304,trometamol,"2-amino-2-(hydroxymethyl)propane-1,3-diol",NC(CO)(CO)CO,6503.0,,0,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",-1.0,R1|R13|R28|R9|R24|R27|R27|R30|R36|,testing,,475,1
+B3DB_classification_2305,benserazide,"2-amino-3-hydroxy-n'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide",NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,2327.0,,0,"InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,476,2
+B3DB_classification_3693,benserazide,"(2s)-2-amino-3-hydroxy-n'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide",N[C@@H](CO)C(=O)NNCc1ccc(O)c(O)c1O,6603743.0,,0,"InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)/t6-/m0/s1",-1.0,R13|R27|R30|,testing,,476,2
+B3DB_classification_2307,disulfiram,"2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)guanidine",NC(N)=NCC1COC2(CCCCC2)O1,38521.0,,0,"InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)",-1.0,R1|R19|R28|R9|R14|R23|R27|R27|R30|R36|,testing,,477,3
+B3DB_classification_3673,bidd:gt0539,"2-[[(3s)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine",NC(N)=NC[C@H]1COC2(CCCCC2)O1,45356255.0,,0,"InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)/t8-/m0/s1",-1.0,R13|,testing,,477,3
+B3DB_classification_7620,ncgc00016758-01,"2-[[(3r)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine",NC(N)=NC[C@@H]1COC2(CCCCC2)O1,6604364.0,,1,"InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)/t8-/m1/s1",,R27|,testing,,477,3
+B3DB_classification_2308,guanoxyfen,2-(3-phenoxypropyl)guanidine,NC(N)=NCCCOc1ccccc1,13923.0,,1,"InChI=1S/C10H15N3O/c11-10(12)13-7-4-8-14-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H4,11,12,13)",-1.0,R1|R13|R19|R6|R27|R27|R27|R30|R30|,testing,,478,2
+B3DB_classification_5542,pentamidine,4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1,4735.0,,0,"InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)",,R15|R27|,testing,,478,2
+B3DB_classification_2309,guanethidinesulfate,2-[2-(azocan-1-yl)ethyl]guanidine,NC(N)=NCCN1CCCCCCC1,3518.0,,0,"InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)",-1.0,R1|R13|R23|R27|R30|,testing,,479,1
+B3DB_classification_2311,mofegiline,(2e)-2-(fluoromethylidene)-4-(4-fluorophenyl)butan-1-amine,NC/C(=C/F)CCc1ccc(F)cc1,6437850.0,,1,"InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2/b10-7+",-1.0,R1|R13|R6|R27|R30|,testing,,480,3
+B3DB_classification_4620,119386-96-8,2-(fluoromethylidene)-4-(4-fluorophenyl)butan-1-amine,NCC(=CF)CCc1ccc(F)cc1,114903.0,,1,"InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2",-1.0,R19|R27|R27|R30|,testing,,480,3
+B3DB_classification_6698,schembl147813,(2z)-2-(fluoromethylidene)-4-(4-fluorophenyl)butan-1-amine,NC/C(=C\F)CCc1ccc(F)cc1,6504737.0,,1,"InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2/b10-7-",,R24|,testing,,480,3
+B3DB_classification_2314,midaflur,"2,2,5,5-tetrakis(trifluoromethyl)-1h-imidazol-4-amine",NC1=NC(C(F)(F)F)(C(F)(F)F)NC1(C(F)(F)F)C(F)(F)F,32068.0,,1,"InChI=1S/C7H3F12N3/c8-4(9,10)2(5(11,12)13)1(20)21-3(22-2,6(14,15)16)7(17,18)19/h22H,(H2,20,21)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,481,1
+B3DB_classification_2316,dl-cycloserine,"4-amino-1,2-oxazolidin-3-one",NC1CONC1=O,401.0,,1,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)",-1.0,R1|R19|R28|R27|R27|R30|R36|,testing,,482,3
+B3DB_classification_3700,l-cycloserine,"(4s)-4-amino-1,2-oxazolidin-3-one",N[C@H]1CONC1=O,449215.0,,1,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1",-1.0,R13|R27|,testing,,482,3
+B3DB_classification_5050,cycloserine,"(4r)-4-amino-1,2-oxazolidin-3-one",N[C@@H]1CONC1=O,6234.0,,1,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",,R9|R24|,testing,,482,3
+B3DB_classification_2320,nebracetam,4-(aminomethyl)-1-benzylpyrrolidin-2-one,NCC1CC(=O)N(Cc2ccccc2)C1,65926.0,,1,"InChI=1S/C12H16N2O/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2",-1.0,R1|R19|R6|R27|R27|R30|,testing,,483,3
+B3DB_classification_3681,(s)-nebracetam,(4s)-4-(aminomethyl)-1-benzylpyrrolidin-2-one,NC[C@@H]1CC(=O)N(Cc2ccccc2)C1,25136943.0,,1,"InChI=1S/C12H16N2O/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2/t11-/m0/s1",-1.0,R13|R27|R30|,testing,,483,3
+B3DB_classification_6710,n-benzyl-(4r)-4-aminomethyl-pyrrolidin-2-one,(4r)-4-(aminomethyl)-1-benzylpyrrolidin-2-one,NC[C@H]1CC(=O)N(Cc2ccccc2)C1,40490185.0,,1,"InChI=1S/C12H16N2O/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2/t11-/m1/s1",,R24|,testing,,483,3
+B3DB_classification_2327,amifostine,2-(3-aminopropylamino)ethylsulfanylphosphonic acid,NCCCNCCSP(=O)(O)O,2141.0,,0,"InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)",-1.0,R1|R13|R19|R28|R9|R23|R24|R27|R27|R27|R30|R36|,testing,,484,5
+B3DB_classification_5368,trientine hydrochloride,"n'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine",NCCNCCNCCN,5565.0,,0,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",,R14|,testing,,484,5
+B3DB_classification_5539,colestipol,"n'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;2-(chloromethyl)oxirane",ClCC1CO1.NCCNCCNCCNCCN,62816.0,,0,"InChI=1S/C8H23N5.C3H5ClO/c9-1-3-11-5-7-13-8-6-12-4-2-10;4-1-3-2-5-3/h11-13H,1-10H2;3H,1-2H2",,R15|,testing,,484,5
+B3DB_classification_5901,spermine,"n,n'-bis(3-aminopropyl)butane-1,4-diamine",NCCCNCCCCNCCCN,1103.0,,0,"InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2",,R23|,testing,,484,5
+B3DB_classification_5902,colestipol,"n'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine",NCCNCCNCCNCCN,8197.0,,0,"InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2",,R23|,testing,,484,5
+B3DB_classification_2329,1-47,"2-imidazo[1,2-a]pyridin-2-ylethanamine",NCCc1cn2ccccc2n1,7536516.0,,0,"InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2",-1.0,R1|R1|R1|R13|R19|R19|R28|R28|R9|R9|R24|R27|R27|R27|R30|R30|R30|,testing,,485,1
+B3DB_classification_2330,y-g16,"2-(1,3-thiazol-2-yl)ethanamine",NCCc1nccs1,87653.0,,1,"InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2",-1.0,R1|R1|R13|R19|R19|R28|R28|R9|R9|R24|R27|R27|R30|R30|R36|,testing,,486,1
+B3DB_classification_2334,fosenazide,2-diphenylphosphorylacetohydrazide,NNC(=O)CP(=O)(c1ccccc1)c1ccccc1,27918.0,,1,"InChI=1S/C14H15N2O2P/c15-16-14(17)11-19(18,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11,15H2,(H,16,17)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,487,1
+B3DB_classification_2335,cimemoxin,cyclohexylmethylhydrazine,NNCC1CCCCC1,71824.0,,1,"InChI=1S/C7H16N2/c8-9-6-7-4-2-1-3-5-7/h7,9H,1-6,8H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,488,1
+B3DB_classification_2336,zonisamide,"1,2-benzoxazol-3-ylmethanesulfonamide",NS(=O)(=O)Cc1noc2ccccc12,5734.0,,1,"InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)",-1.0,R1|R7|R13|R19|R19|R28|R6|R9|R14|R23|R24|R26|R27|R27|R27|R27|R29|R30|R30|R34|R36|R37|,testing,,489,1
+B3DB_classification_2337,furosemide,4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,3440.0,,0,"InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)",-1.0,R1|R7|R13|R19|R28|R9|R14|R15|R23|R24|R27|R27|R29|R30|R36|R50|,testing,,490,2
+B3DB_classification_7642,4-chloro-2-(furan-2-ylmethylamino)-6-sulfamoylbenzoic acid,4-chloro-2-(furan-2-ylmethylamino)-6-sulfamoylbenzoic acid,NS(=O)(=O)c1cc(Cl)cc(NCc2ccco2)c1C(=O)O,85738566.0,,1,"InChI=1S/C12H11ClN2O5S/c13-7-4-9(15-6-8-2-1-3-20-8)11(12(16)17)10(5-7)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)",,R27|,testing,,490,2
+B3DB_classification_2342,sulthiame(sultiame),"4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide",NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1,5356.0,,1,"InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)",-1.0,R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|,testing,,491,1
+B3DB_classification_2347,"tacrine, cognex","1,2,3,4-tetrahydroacridin-9-amine",Nc1c2c(nc3ccccc13)CCCC2,1935.0,,1,"InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)",-1.0,R1|R13|R19|R28|R9|R14|R23|R24|R26|R27|R27|R27|R30|R34|R36|,testing,,492,4
+B3DB_classification_2348,velnacrine,"9-amino-1,2,3,4-tetrahydroacridin-1-ol",Nc1c2c(nc3ccccc13)CCCC2O,3655.0,,1,"InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,492,4
+B3DB_classification_3702,velnacrine,"(1s)-9-amino-1,2,3,4-tetrahydroacridin-1-ol",Nc1c2c(nc3ccccc13)CCC[C@@H]2O,667530.0,,1,"InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)/t11-/m0/s1",-1.0,R13|R27|R30|,testing,,492,4
+B3DB_classification_6726,lopac-h-3146,"(1r)-9-amino-1,2,3,4-tetrahydroacridin-1-ol",Nc1c2c(nc3ccccc13)CCC[C@H]2O,703684.0,,1,"InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)/t11-/m1/s1",,R24|,testing,,492,4
+B3DB_classification_2352,amphenidone,1-(3-aminophenyl)pyridin-2-one,Nc1cccc(-n2ccccc2=O)c1,8641.0,,1,"InChI=1S/C11H10N2O/c12-9-4-3-5-10(8-9)13-7-2-1-6-11(13)14/h1-8H,12H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,493,1
+B3DB_classification_2355,triamterene,"6-phenylpteridine-2,4,7-triamine",Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,5546.0,,0,"InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)",-1.0,R1|R13|R14|R15|R23|R27|R30|,testing,,494,1
+B3DB_classification_2359,centazolone,3-aminobenzo[g]quinazolin-4-one,Nn1cnc2cc3ccccc3cc2c1=O,72846.0,,1,"InChI=1S/C12H9N3O/c13-15-7-14-11-6-9-4-2-1-3-8(9)5-10(11)12(15)16/h1-7H,13H2",-1.0,R1|R13|R27|R30|,testing,,495,1
+B3DB_classification_2398,nafimidone,2-imidazol-1-yl-1-naphthalen-2-ylethanone,O=C(Cn1ccnc1)c1ccc2ccccc2c1,51200.0,,1,"InChI=1S/C15H12N2O/c18-15(10-17-8-7-16-11-17)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11H,10H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,496,1
+B3DB_classification_2410,carmantadine,1-(1-adamantyl)azetidine-2-carboxylic acid,O=C(O)C1CCN1C12CC3CC(CC(C3)C1)C2,37906.0,,1,"InChI=1S/C14H21NO2/c16-13(17)12-1-2-15(12)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,1-8H2,(H,16,17)",-1.0,R1|R13|R19|R6|R27|R27|R30|,testing,,497,3
+B3DB_classification_6621,,,C[C@H]1C[C@@H]2CCC[C@](N3CC[C@H]3C(=O)O)(C1)C2,,,1,"InChI=1S/C14H23NO2/c1-10-7-11-3-2-5-14(8-10,9-11)15-6-4-12(15)13(16)17/h10-12H,2-9H2,1H3,(H,16,17)/t10-,11-,12-,14-/m0/s1",,R24|,testing,,497,3
+B3DB_classification_7666,carmantadine,(2r)-1-(1-adamantyl)azetidine-2-carboxylic acid,O=C(O)[C@H]1CCN1C12CC3CC(CC(C3)C1)C2,76965311.0,,1,"InChI=1S/C14H21NO2/c16-13(17)12-1-2-15(12)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,1-8H2,(H,16,17)/t9?,10?,11?,12-,14?/m1/s1",,R27|R30|,testing,,497,3
+B3DB_classification_2411,bioepiderm,"5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid",O=C(O)CCCCC1SCC2NC(=O)NC21,253.0,,1,"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)",-1.0,R1|R19|R27|R27|R30|,testing,,498,5
+B3DB_classification_3732,"5-[(3as,4s,6as)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid","5-[(3as,4s,6as)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid",O=C(O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12,6604653.0,,1,"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7+,9+/m1/s1",-1.0,R13|,testing,,498,5
+B3DB_classification_4997,biotin,"5-[(3as,4s,6ar)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid",O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,171548.0,,1,"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1",,R6|,testing,,498,5
+B3DB_classification_6739,cas-58-85-5,"5-[(3as,4r,6as)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid",O=C(O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21,6604192.0,,1,"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9+/m1/s1",,R24|,testing,,498,5
+B3DB_classification_7660,biotin,"5-[(3ar,4r,6as)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid",O=C(O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21,5315463.0,,1,"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m1/s1",,R27|R30|,testing,,498,5
+B3DB_classification_2414,alrestatin,"2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid",O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,2120.0,,1,"InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,499,1
+B3DB_classification_2416,mesna,trisodium;phosphonatoformate,O=C(O)P(=O)(O)O,3415.0,,1,"InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)",-1.0,R1|R13|R19|R28|R9|R24|R27|R27|R30|R36|,testing,,500,1
+B3DB_classification_2423,clorethate,"bis(2,2,2-trichloroethyl) carbonate",O=C(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl,21851.0,,1,"InChI=1S/C5H4Cl6O3/c6-4(7,8)1-13-3(12)14-2-5(9,10)11/h1-2H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,501,1
+B3DB_classification_2425,befuraline,1-benzofuran-2-yl-(4-benzylpiperazin-1-yl)methanone,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1,68664.0,,1,"InChI=1S/C20H20N2O2/c23-20(19-14-17-8-4-5-9-18(17)24-19)22-12-10-21(11-13-22)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,502,2
+B3DB_classification_2429,piberaline,(4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone,O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1,65975.0,,1,"InChI=1S/C17H19N3O/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,502,2
+B3DB_classification_2430,ocinaplon,"pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone",O=C(c1ccccn1)c1cnn2c(-c3ccncc3)ccnc12,216456.0,,1,InChI=1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H,-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,503,1
+B3DB_classification_2434,brosuximide,"3-(3-bromophenyl)pyrrolidine-2,5-dione",O=C1CC(c2cccc(Br)c2)C(=O)N1,65706.0,,1,"InChI=1S/C10H8BrNO2/c11-7-3-1-2-6(4-7)8-5-9(13)12-10(8)14/h1-4,8H,5H2,(H,12,13,14)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,504,3
+B3DB_classification_3751,unii-9zrt68876r,"(3s)-3-(3-bromophenyl)pyrrolidine-2,5-dione",O=C1C[C@@H](c2cccc(Br)c2)C(=O)N1,76962272.0,,1,"InChI=1S/C10H8BrNO2/c11-7-3-1-2-6(4-7)8-5-9(13)12-10(8)14/h1-4,8H,5H2,(H,12,13,14)/t8-/m0/s1",-1.0,R13|R24|,testing,,504,3
+B3DB_classification_7678,brosuximide,"(3r)-3-(3-bromophenyl)pyrrolidine-2,5-dione",O=C1C[C@H](c2cccc(Br)c2)C(=O)N1,76962271.0,,1,"InChI=1S/C10H8BrNO2/c11-7-3-1-2-6(4-7)8-5-9(13)12-10(8)14/h1-4,8H,5H2,(H,12,13,14)/t8-/m1/s1",,R27|R30|,testing,,504,3
+B3DB_classification_2437,sunepitron,"1-[(2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]pyrrolidine-2,5-dione",O=C1CCC(=O)N1CC1CCC2CN(c3ncccn3)CCN2C1,9799246.0,,1,"InChI=1S/C17H23N5O2/c23-15-4-5-16(24)22(15)11-13-2-3-14-12-21(9-8-20(14)10-13)17-18-6-1-7-19-17/h1,6-7,13-14H,2-5,8-12H2",-1.0,R1|R19|R27|R30|,testing,,505,3
+B3DB_classification_3740,sunepitron,"1-[[(7s,9as)-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrrolidine-2,5-dione",O=C1CCC(=O)N1C[C@H]1CC[C@H]2CN(c3ncccn3)CCN2C1,183092.0,,1,"InChI=1S/C17H23N5O2/c23-15-4-5-16(24)22(15)11-13-2-3-14-12-21(9-8-20(14)10-13)17-18-6-1-7-19-17/h1,6-7,13-14H,2-5,8-12H2/t13-,14-/m0/s1",-1.0,R13|R6|R27|R30|,testing,,505,3
+B3DB_classification_6741,schembl8844528,"1-[[(7r,9as)-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrrolidine-2,5-dione",O=C1CCC(=O)N1C[C@@H]1CC[C@H]2CN(c3ncccn3)CCN2C1,14995235.0,,1,"InChI=1S/C17H23N5O2/c23-15-4-5-16(24)22(15)11-13-2-3-14-12-21(9-8-20(14)10-13)17-18-6-1-7-19-17/h1,6-7,13-14H,2-5,8-12H2/t13-,14+/m1/s1",,R24|,testing,,505,3
+B3DB_classification_2438,rolicyprine,5-oxo-n-(2-phenylcyclopropyl)pyrrolidine-2-carboxamide,O=C1CCC(C(=O)NC2CC2c2ccccc2)N1,90993.0,,1,"InChI=1S/C14H16N2O2/c17-13-7-6-11(15-13)14(18)16-12-8-10(12)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,17)(H,16,18)",-1.0,R1|R19|R27|R27|R30|,testing,,506,8
+B3DB_classification_2446,fasoracetam,(5r)-5-(piperidine-1-carbonyl)pyrrolidin-2-one,O=C1CC[C@H](C(=O)N2CCCCC2)N1,198695.0,,1,"InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/t8-/m1/s1",-1.0,R1|R6|R27|R27|R30|R30|,testing,,506,8
+B3DB_classification_3743,schembl9734362,(5s)-5-(piperidine-1-carbonyl)pyrrolidin-2-one,O=C1CC[C@@H](C(=O)N2CCCCC2)N1,11252569.0,,1,"InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/t8-/m0/s1",-1.0,R13|R24|,testing,,506,8
+B3DB_classification_3744,"(2s)-5-oxo-n-[(1s,2s)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide","(2s)-5-oxo-n-[(1s,2s)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide",O=C1CC[C@@H](C(=O)N[C@H]2C[C@H]2c2ccccc2)N1,92284856.0,,1,"InChI=1S/C14H16N2O2/c17-13-7-6-11(15-13)14(18)16-12-8-10(12)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,17)(H,16,18)/t10-,11-,12-/m0/s1",-1.0,R13|,testing,,506,8
+B3DB_classification_4651,59388-44-2,5-(piperidine-1-carbonyl)pyrrolidin-2-one,O=C1CCC(C(=O)N2CCCCC2)N1,3042287.0,,1,"InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)",-1.0,R19|R27|,testing,,506,8
+B3DB_classification_4999,rolicyprine,3-oxo-n-[(1s)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide,O=C1CCNC1C(=O)N[C@H]1CC1c1ccccc1,10105879.0,,1,"InChI=1S/C14H16N2O2/c17-12-6-7-15-13(12)14(18)16-11-8-10(11)9-4-2-1-3-5-9/h1-5,10-11,13,15H,6-8H2,(H,16,18)/t10?,11-,13?/m0/s1",,R6|,testing,,506,8
+B3DB_classification_6743,rolicyprine,"(2s)-5-oxo-n-[(1r,2s)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide",O=C1CC[C@@H](C(=O)N[C@@H]2C[C@H]2c2ccccc2)N1,76967371.0,,1,"InChI=1S/C14H16N2O2/c17-13-7-6-11(15-13)14(18)16-12-8-10(12)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,17)(H,16,18)/t10-,11-,12+/m0/s1",,R24|,testing,,506,8
+B3DB_classification_7673,rolicyprine,"(2r)-5-oxo-n-[(1s,2s)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide",O=C1CC[C@H](C(=O)N[C@H]2C[C@H]2c2ccccc2)N1,92284857.0,,1,"InChI=1S/C14H16N2O2/c17-13-7-6-11(15-13)14(18)16-12-8-10(12)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,17)(H,16,18)/t10-,11+,12-/m0/s1",,R27|R30|,testing,,506,8
+B3DB_classification_2442,rolziracetam,"2,6,7,8-tetrahydro-1h-pyrrolizine-3,5-dione",O=C1CCC2CCC(=O)N12,71893.0,,1,"InChI=1S/C7H9NO2/c9-6-3-1-5-2-4-7(10)8(5)6/h5H,1-4H2",-1.0,R1|R13|R19|R24|R27|R27|R27|R30|R30|,testing,,507,1
+B3DB_classification_2443,rofelodine,"7-phenyl-3,6,7,8-tetrahydro-2h-pyrrolo[1,2-a]pyrimidin-4-one",O=C1CCN=C2CC(c3ccccc3)CN12,71152.0,,1,"InChI=1S/C13H14N2O/c16-13-6-7-14-12-8-11(9-15(12)13)10-4-2-1-3-5-10/h1-5,11H,6-9H2",-1.0,R1|R19|R6|R27|R27|R30|,testing,,508,3
+B3DB_classification_3742,(s)-rofelodine,"(7s)-7-phenyl-3,6,7,8-tetrahydro-2h-pyrrolo[1,2-a]pyrimidin-4-one",O=C1CCN=C2C[C@@H](c3ccccc3)CN12,76968549.0,,1,"InChI=1S/C13H14N2O/c16-13-6-7-14-12-8-11(9-15(12)13)10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m1/s1",-1.0,R13|,testing,,508,3
+B3DB_classification_6742,rofelodine,"(7r)-7-phenyl-3,6,7,8-tetrahydro-2h-pyrrolo[1,2-a]pyrimidin-4-one",O=C1CCN=C2C[C@H](c3ccccc3)CN12,76968550.0,,1,"InChI=1S/C13H14N2O/c16-13-6-7-14-12-8-11(9-15(12)13)10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1",,R24|R27|R30|,testing,,508,3
+B3DB_classification_2448,"aripiprazole, abilify","7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1h-quinolin-2-one",O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,60795.0,,1,"InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)",-1.0,R1|R13|R19|R6|R14|R15|R23|R24|R26|R27|R27|R27|R30|R30|R37|,testing,,509,1
+B3DB_classification_2449,cebaracetam,4-[2-[4-(4-chlorophenyl)-2-oxopyrrolidin-1-yl]acetyl]piperazin-2-one,O=C1CN(C(=O)CN2CC(c3ccc(Cl)cc3)CC2=O)CCN1,65919.0,,1,"InChI=1S/C16H18ClN3O3/c17-13-3-1-11(2-4-13)12-7-15(22)20(8-12)10-16(23)19-6-5-18-14(21)9-19/h1-4,12H,5-10H2,(H,18,21)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,510,2
+B3DB_classification_3748,unii-37z869546b,4-[2-[(4s)-4-(4-chlorophenyl)-2-oxopyrrolidin-1-yl]acetyl]piperazin-2-one,O=C1CN(C(=O)CN2C[C@H](c3ccc(Cl)cc3)CC2=O)CCN1,76967351.0,,1,"InChI=1S/C16H18ClN3O3/c17-13-3-1-11(2-4-13)12-7-15(22)20(8-12)10-16(23)19-6-5-18-14(21)9-19/h1-4,12H,5-10H2,(H,18,21)/t12-/m1/s1",-1.0,R13|R24|R27|R30|,testing,,510,2
+B3DB_classification_2451,dimiracetam,"3,6,7,7a-tetrahydro-1h-pyrrolo[1,2-a]imidazole-2,5-dione",O=C1CN2C(=O)CCC2N1,65955.0,,1,"InChI=1S/C6H8N2O2/c9-5-3-8-4(7-5)1-2-6(8)10/h4H,1-3H2,(H,7,9)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,511,2
+B3DB_classification_3749,unii-7w3a3ukf2e,"(7as)-3,6,7,7a-tetrahydro-1h-pyrrolo[1,2-a]imidazole-2,5-dione",O=C1CN2C(=O)CC[C@H]2N1,54488315.0,,1,"InChI=1S/C6H8N2O2/c9-5-3-8-4(7-5)1-2-6(8)10/h4H,1-3H2,(H,7,9)/t4-/m0/s1",-1.0,R13|R24|R27|R30|,testing,,511,2
+B3DB_classification_2467,schembl499258,(5r)-3-hydroxy-3-[(5r)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one,O=C1C[C@H]2SC(C3(O)CN4C(=O)C[C@H]4S3)CN12,66704467.0,,1,"InChI=1S/C10H12N2O3S2/c13-6-1-8-11(6)3-5(16-8)10(15)4-12-7(14)2-9(12)17-10/h5,8-9,15H,1-4H2/t5?,8-,9-,10?/m1/s1",-1.0,R1|R27|R30|,testing,,512,2
+B3DB_classification_3752,,,O=C1C[C@@H]2S[C@H](C3(O)CN4C(=O)C[C@@H]4S3)CN12,,,1,"InChI=1S/C10H12N2O3S2/c13-6-1-8-11(6)3-5(16-8)10(15)4-12-7(14)2-9(12)17-10/h5,8-9,15H,1-4H2/t5-,8-,9-,10?/m0/s1",-1.0,R13|,testing,,512,2
+B3DB_classification_2469,triclodazol,"5,5-diphenyl-3-(2,2,2-trichloro-1-hydroxyethyl)imidazolidin-4-one",O=C1N(C(O)C(Cl)(Cl)Cl)CNC1(c1ccccc1)c1ccccc1,3083540.0,,1,"InChI=1S/C17H15Cl3N2O2/c18-17(19,20)15(24)22-11-21-16(14(22)23,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,21,24H,11H2",-1.0,R1|R19|R6|R27|R27|R30|,testing,,513,3
+B3DB_classification_3753,zinc33903607,"5,5-diphenyl-3-[(1s)-2,2,2-trichloro-1-hydroxyethyl]imidazolidin-4-one",O=C1N([C@@H](O)C(Cl)(Cl)Cl)CNC1(c1ccccc1)c1ccccc1,76962052.0,,1,"InChI=1S/C17H15Cl3N2O2/c18-17(19,20)15(24)22-11-21-16(14(22)23,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,21,24H,11H2/t15-/m0/s1",-1.0,R13|R24|,testing,,513,3
+B3DB_classification_7680,zinc33903606,"5,5-diphenyl-3-[(1r)-2,2,2-trichloro-1-hydroxyethyl]imidazolidin-4-one",O=C1N([C@H](O)C(Cl)(Cl)Cl)CNC1(c1ccccc1)c1ccccc1,76962053.0,,1,"InChI=1S/C17H15Cl3N2O2/c18-17(19,20)15(24)22-11-21-16(14(22)23,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,21,24H,11H2/t15-/m1/s1",,R27|R30|,testing,,513,3
+B3DB_classification_2474,cyproximide(ciproximide),"1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione",O=C1NC(=O)C2(c3ccc(Cl)cc3)CC12,27361.0,,1,"InChI=1S/C11H8ClNO2/c12-7-3-1-6(2-4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5H2,(H,13,14,15)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,514,4
+B3DB_classification_3757,,,O=C1NC(=O)C2(c3ccc(Cl)cc3)C[C@H]12,,,1,"InChI=1S/C11H8ClNO2/c12-7-3-1-6(2-4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5H2,(H,13,14,15)/t8-,11?/m1/s1",-1.0,R13|,testing,,514,4
+B3DB_classification_6758,unii-ke6k6jp8fp component yyganuvabkdfdw-gzmmtyoysa-n,"(1s,5r)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione",O=C1NC(=O)[C@@]2(c3ccc(Cl)cc3)C[C@@H]12,76959003.0,,1,"InChI=1S/C11H8ClNO2/c12-7-3-1-6(2-4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5H2,(H,13,14,15)/t8-,11+/m0/s1",,R24|,testing,,514,4
+B3DB_classification_7683,cyproximide (ciproximide),"(1r,5r)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione",O=C1NC(=O)[C@]2(c3ccc(Cl)cc3)C[C@@H]12,98050708.0,,1,"InChI=1S/C11H8ClNO2/c12-7-3-1-6(2-4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5H2,(H,13,14,15)/t8-,11-/m0/s1",,R27|R30|,testing,,514,4
+B3DB_classification_2476,chlorthenoxazine,"2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one",O=C1NC(CCCl)Oc2ccccc21,8602.0,,1,"InChI=1S/C10H10ClNO2/c11-6-5-9-12-10(13)7-3-1-2-4-8(7)14-9/h1-4,9H,5-6H2,(H,12,13)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,515,3
+B3DB_classification_3764,chlorthenoxazine,"(2s)-2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one",O=C1N[C@H](CCCl)Oc2ccccc21,76971631.0,,1,"InChI=1S/C10H10ClNO2/c11-6-5-9-12-10(13)7-3-1-2-4-8(7)14-9/h1-4,9H,5-6H2,(H,12,13)/t9-/m0/s1",-1.0,R13|R27|R30|,testing,,515,3
+B3DB_classification_6761,unii-1287u42u7j,"(2r)-2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one",O=C1N[C@@H](CCCl)Oc2ccccc21,76971630.0,,1,"InChI=1S/C10H10ClNO2/c11-6-5-9-12-10(13)7-3-1-2-4-8(7)14-9/h1-4,9H,5-6H2,(H,12,13)/t9-/m1/s1",,R24|,testing,,515,3
+B3DB_classification_2479,supidimide,"1,1-dioxo-2-(2-oxopiperidin-3-yl)-1,2-benzothiazol-3-one",O=C1NCCCC1N1C(=O)c2ccccc2S1(=O)=O,39528.0,,1,"InChI=1S/C12H12N2O4S/c15-11-9(5-3-7-13-11)14-12(16)8-4-1-2-6-10(8)19(14,17)18/h1-2,4,6,9H,3,5,7H2,(H,13,15)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,516,3
+B3DB_classification_3759,unii-l2gwr3us1g component qqwlxnmppfcvcd-vifpvbqesa-n,"1,1-dioxo-2-[(3s)-2-oxopiperidin-3-yl]-1,2-benzothiazol-3-one",O=C1NCCC[C@@H]1N1C(=O)c2ccccc2S1(=O)=O,76972725.0,,1,"InChI=1S/C12H12N2O4S/c15-11-9(5-3-7-13-11)14-12(16)8-4-1-2-6-10(8)19(14,17)18/h1-2,4,6,9H,3,5,7H2,(H,13,15)/t9-/m0/s1",-1.0,R13|,testing,,516,3
+B3DB_classification_6759,unii-l2gwr3us1g component qqwlxnmppfcvcd-secbinfhsa-n,"1,1-dioxo-2-[(3r)-2-oxopiperidin-3-yl]-1,2-benzothiazol-3-one",O=C1NCCC[C@H]1N1C(=O)c2ccccc2S1(=O)=O,76972724.0,,1,"InChI=1S/C12H12N2O4S/c15-11-9(5-3-7-13-11)14-12(16)8-4-1-2-6-10(8)19(14,17)18/h1-2,4,6,9H,3,5,7H2,(H,13,15)/t9-/m1/s1",,R24|R27|R30|,testing,,516,3
+B3DB_classification_2482,tenilsetam,3-thiophen-2-ylpiperazin-2-one,O=C1NCCNC1c1cccs1,65649.0,,1,"InChI=1S/C8H10N2OS/c11-8-7(9-3-4-10-8)6-2-1-5-12-6/h1-2,5,7,9H,3-4H2,(H,10,11)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,517,3
+B3DB_classification_3761,zinc58438005,(3s)-3-thiophen-2-ylpiperazin-2-one,O=C1NCCN[C@@H]1c1cccs1,52539208.0,,1,"InChI=1S/C8H10N2OS/c11-8-7(9-3-4-10-8)6-2-1-5-12-6/h1-2,5,7,9H,3-4H2,(H,10,11)/t7-/m1/s1",-1.0,R13|R24|,testing,,517,3
+B3DB_classification_7684,tenilsetam,(3r)-3-thiophen-2-ylpiperazin-2-one,O=C1NCCN[C@H]1c1cccs1,52539209.0,,1,"InChI=1S/C8H10N2OS/c11-8-7(9-3-4-10-8)6-2-1-5-12-6/h1-2,5,7,9H,3-4H2,(H,10,11)/t7-/m0/s1",,R27|R30|,testing,,517,3
+B3DB_classification_2487,efavirenz,"(4s)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one",O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,64139.0,,0,"InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1",-1.0,R1|R9|R24|R27|R27|R30|,testing,,518,2
+B3DB_classification_3765,efavirenz,"6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one",O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1,3203.0,,0,"InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)",-1.0,R13|R19|R28|R14|R23|R27|R36|,testing,,518,2
+B3DB_classification_2489,phenolphthalein,"3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one",O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,4764.0,,0,"InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H",-1.0,R1|R13|R14|R27|R30|,testing,,519,2
+B3DB_classification_7802,fluorescein,"3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one",O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,16850.0,,0,"InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H",,R14|R23|R27|,testing,,519,2
+B3DB_classification_2501,chlorzoxazone,"5-chloro-3h-1,3-benzoxazol-2-one",O=c1[nH]c2cc(Cl)ccc2o1,2733.0,,1,"InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)",-1.0,R1|R13|R14|R15|R23|R27|R27|R30|,testing,,520,1
+B3DB_classification_2507,5-fluorouracil,"5-fluoro-1h-pyrimidine-2,4-dione",O=c1[nH]cc(F)c(=O)[nH]1,3385.0,,0,"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",-1.0,R1|R13|R15|R27|R30|,testing,,521,2
+B3DB_classification_5430,uramustine,"5-[bis(2-chloroethyl)amino]-1h-pyrimidine-2,4-dione",O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1,6194.0,,0,"InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)",,R14|R23|,testing,,521,2
+B3DB_classification_2508,gaboxadol,"4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one",O=c1[nH]oc2c1CCNC2,3448.0,,1,"InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,522,1
+B3DB_classification_2510,pyridazinone,1h-pyridazin-4-one,O=c1cc[nH]nc1,565900.0,,1,"InChI=1S/C4H4N2O/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)",-1.0,R1|R13|R27|R30|,testing,,523,1
+B3DB_classification_2513,"1,1,2-tribromoethanol","1,1,2-tribromoethanol",OC(Br)(Br)CBr,21917377.0,,1,"InChI=1S/C2H3Br3O/c3-1-2(4,5)6/h6H,1H2",-1.0,R1|R13|R27|R30|,testing,,524,1
+B3DB_classification_2514,dazadrol,"(4-chlorophenyl)-(4,5-dihydro-1h-imidazol-2-yl)-pyridin-2-ylmethanol",OC(C1=NCCN1)(c1ccc(Cl)cc1)c1ccccn1,32940.0,,1,"InChI=1S/C15H14ClN3O/c16-12-6-4-11(5-7-12)15(20,14-18-9-10-19-14)13-3-1-2-8-17-13/h1-8,20H,9-10H2,(H,18,19)",-1.0,R1|R13|R19|R6|R27|R27|R30|,testing,,525,3
+B3DB_classification_6781,unii-0663ol43pk,"(r)-(4-chlorophenyl)-(4,5-dihydro-1h-imidazol-2-yl)-pyridin-2-ylmethanol",O[C@](C1=NCCN1)(c1ccc(Cl)cc1)c1ccccn1,76958051.0,,1,"InChI=1S/C15H14ClN3O/c16-12-6-4-11(5-7-12)15(20,14-18-9-10-19-14)13-3-1-2-8-17-13/h1-8,20H,9-10H2,(H,18,19)/t15-/m1/s1",,R24|,testing,,525,3
+B3DB_classification_7707,unii-ciy2383wvz,"(s)-(4-chlorophenyl)-(4,5-dihydro-1h-imidazol-2-yl)-pyridin-2-ylmethanol",O[C@@](C1=NCCN1)(c1ccc(Cl)cc1)c1ccccn1,76958053.0,,1,"InChI=1S/C15H14ClN3O/c16-12-6-4-11(5-7-12)15(20,14-18-9-10-19-14)13-3-1-2-8-17-13/h1-8,20H,9-10H2,(H,18,19)/t15-/m0/s1",,R27|R30|,testing,,525,3
+B3DB_classification_2517,perisoxal,"1-(5-phenyl-1,2-oxazol-3-yl)-2-piperidin-1-ylethanol",OC(CN1CCCCC1)c1cc(-c2ccccc2)on1,71109.0,,1,"InChI=1S/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2",-1.0,R1|R19|R6|R27|R27|R30|,testing,,526,3
+B3DB_classification_3803,perisoxal,"(1s)-1-(5-phenyl-1,2-oxazol-3-yl)-2-piperidin-1-ylethanol",O[C@@H](CN1CCCCC1)c1cc(-c2ccccc2)on1,76964573.0,,1,"InChI=1S/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2/t15-/m0/s1",-1.0,R13|R27|R30|,testing,,526,3
+B3DB_classification_6779,schembl18309836,"(1r)-1-(5-phenyl-1,2-oxazol-3-yl)-2-piperidin-1-ylethanol",O[C@H](CN1CCCCC1)c1cc(-c2ccccc2)on1,76964572.0,,1,"InChI=1S/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2/t15-/m1/s1",,R24|,testing,,526,3
+B3DB_classification_2519,chloralhydrate,"2,2,2-trichloroethane-1,1-diol",OC(O)C(Cl)(Cl)Cl,2707.0,,1,"InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H",-1.0,R1|R13|R19|R6|R14|R15|R24|R27|R27|R27|R30|R30|R36|,testing,,527,1
+B3DB_classification_2525,mazindol,"5-(4-chlorophenyl)-2,3-dihydroimidazo[1,2-b]isoindol-5-ol",OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21,4020.0,,1,"InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2",-1.0,R1|R13|R19|R6|R14|R23|R27|R27|R30|,testing,,528,3
+B3DB_classification_6782,,,O[C@]1(c2ccc(Cl)cc2)c2ccccc2[C@@H]2NCCN21,,,1,"InChI=1S/C16H15ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,15,18,20H,9-10H2/t15-,16-/m1/s1",,R24|,testing,,528,3
+B3DB_classification_7709,(s)-mazindol,"(5s)-5-(4-chlorophenyl)-2,3-dihydroimidazo[1,2-b]isoindol-5-ol",O[C@@]1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21,57082162.0,,1,"InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2/t16-/m0/s1",,R27|R30|,testing,,528,3
+B3DB_classification_2526,ciclazindol,"10-(3-chlorophenyl)-3,4-dihydro-2h-pyrimido[1,2-a]indol-10-ol",OC1(c2cccc(Cl)c2)C2=NCCCN2c2ccccc21,37825.0,,1,"InChI=1S/C17H15ClN2O/c18-13-6-3-5-12(11-13)17(21)14-7-1-2-8-15(14)20-10-4-9-19-16(17)20/h1-3,5-8,11,21H,4,9-10H2",-1.0,R1|R13|R6|R27|R30|,testing,,529,3
+B3DB_classification_3789,ciclazindol,"10-(2-chlorophenyl)-3,4-dihydro-2h-pyrimido[1,2-a]indol-10-ol",OC1(c2ccccc2Cl)C2=NCCCN2c2ccccc21,5311045.0,,1,"InChI=1S/C17H15ClN2O/c18-14-8-3-1-6-12(14)17(21)13-7-2-4-9-15(13)20-11-5-10-19-16(17)20/h1-4,6-9,21H,5,10-11H2",-1.0,R13|R19|R27|,testing,,529,3
+B3DB_classification_6783,ciclazindol,,O[C@]1(c2ccccc2Cl)C2=NCCCN2c2ccccc21,,,1,"InChI=1S/C17H15ClN2O/c18-14-8-3-1-6-12(14)17(21)13-7-2-4-9-15(13)20-11-5-10-19-16(17)20/h1-4,6-9,21H,5,10-11H2/t17-/m0/s1",,R24|R27|R30|,testing,,529,3
+B3DB_classification_2527,endixaprine,"1-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperidin-4-ol",OC1CCN(c2ccc(-c3ccc(Cl)cc3Cl)nn2)CC1,65836.0,,1,"InChI=1S/C15H15Cl2N3O/c16-10-1-2-12(13(17)9-10)14-3-4-15(19-18-14)20-7-5-11(21)6-8-20/h1-4,9,11,21H,5-8H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,530,2
+B3DB_classification_2528,lodaxaprine,1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-ol,OC1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1,65835.0,,1,"InChI=1S/C15H16ClN3O/c16-13-4-2-1-3-12(13)14-5-6-15(18-17-14)19-9-7-11(20)8-10-19/h1-6,11,20H,7-10H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,530,2
+B3DB_classification_2529,celucloral,"5-[3-hydroxy-4-(2,2,2-trichloro-1-hydroxyethoxy)-6-[2-[2-(2,2,2-trichloro-1-hydroxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxy-4-[2-[2-(2,2,2-trichloro-1-hydroxyethoxy)ethoxy]ethoxy]-6-[2-(2,2,2-trichloro-1-hydroxyethoxy)ethoxymethyl]oxane-2,3-diol",OC1OC(COCCOC(O)C(Cl)(Cl)Cl)C(OC2OC(COCCOCCOC(O)C(Cl)(Cl)Cl)CC(OC(O)C(Cl)(Cl)Cl)C2O)C(OCCOCCOC(O)C(Cl)(Cl)Cl)C1O,85131940.0,,1,"InChI=1S/C30H46Cl12O19/c31-27(32,33)23(46)55-8-4-50-1-2-52-12-14-11-15(60-26(49)30(40,41)42)17(43)22(58-14)61-19-16(13-53-6-10-57-25(48)29(37,38)39)59-21(45)18(44)20(19)54-7-3-51-5-9-56-24(47)28(34,35)36/h14-26,43-49H,1-13H2",-1.0,R1|R19|R27|R30|,testing,,531,4
+B3DB_classification_5003,celucloral,,OC(OCCOCCOC[C@@H]1C[C@H](OC(O)C(Cl)(Cl)Cl)[C@@H](O)[C@H](O[C@H]2[C@H](OCCOCCOC(O)C(Cl)(Cl)Cl)[C@@H](O)[C@H](O)O[C@@H]2COCCOC(O)C(Cl)(Cl)Cl)O1)C(Cl)(Cl)Cl,,,1,"InChI=1S/C30H46Cl12O19/c31-27(32,33)23(46)55-8-4-50-1-2-52-12-14-11-15(60-26(49)30(40,41)42)17(43)22(58-14)61-19-16(13-53-6-10-57-25(48)29(37,38)39)59-21(45)18(44)20(19)54-7-3-51-5-9-56-24(47)28(34,35)36/h14-26,43-49H,1-13H2/t14-,15-,16+,17+,18+,19+,20+,21+,22-,23?,24?,25?,26?/m0/s1",,R6|,testing,,531,4
+B3DB_classification_6780,,,O[C@@H]1[C@@H](O[C@@H]2[C@@H](OCCOCCO[C@H](O)C(Cl)(Cl)Cl)[C@H](O)[C@H](O)O[C@H]2COCCO[C@H](O)C(Cl)(Cl)Cl)O[C@H](COCCOCCO[C@@H](O)C(Cl)(Cl)Cl)C[C@@H]1O[C@@H](O)C(Cl)(Cl)Cl,,,1,"InChI=1S/C30H46Cl12O19/c31-27(32,33)23(46)55-8-4-50-1-2-52-12-14-11-15(60-26(49)30(40,41)42)17(43)22(58-14)61-19-16(13-53-6-10-57-25(48)29(37,38)39)59-21(45)18(44)20(19)54-7-3-51-5-9-56-24(47)28(34,35)36/h14-26,43-49H,1-13H2/t14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26+/m0/s1",,R24|,testing,,531,4
+B3DB_classification_7710,celucloral,,O[C@@H]1[C@@H](O[C@H]2[C@@H](OCCOCCO[C@H](O)C(Cl)(Cl)Cl)[C@H](O)[C@@H](O)O[C@H]2COCCO[C@H](O)C(Cl)(Cl)Cl)O[C@@H](COCCOCCO[C@H](O)C(Cl)(Cl)Cl)C[C@H]1O[C@H](O)C(Cl)(Cl)Cl,,,1,"InChI=1S/C30H46Cl12O19/c31-27(32,33)23(46)55-8-4-50-1-2-52-12-14-11-15(60-26(49)30(40,41)42)17(43)22(58-14)61-19-16(13-53-6-10-57-25(48)29(37,38)39)59-21(45)18(44)20(19)54-7-3-51-5-9-56-24(47)28(34,35)36/h14-26,43-49H,1-13H2/t14-,15-,16+,17+,18+,19-,20+,21+,22-,23+,24+,25+,26+/m1/s1",,R27|R30|,testing,,531,4
+B3DB_classification_2530,penthrichloral,"[5-(hydroxymethyl)-2-(trichloromethyl)-1,3-dioxan-5-yl]methanol",OCC1(CO)COC(C(Cl)(Cl)Cl)OC1,71839.0,,1,"InChI=1S/C7H11Cl3O4/c8-7(9,10)5-13-3-6(1-11,2-12)4-14-5/h5,11-12H,1-4H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,532,1
+B3DB_classification_2546,chloralose,"(1r)-1-[(2r,5r,6s,6ar)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol",OC[C@@H](O)[C@H]1OC2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,16211632.0,,1,"InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6?,7-/m1/s1",-1.0,R1|R27|R30|,testing,,533,6
+B3DB_classification_3798,,,OC[C@H](O)[C@@H]1O[C@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@H]2[C@H]1O,,,1,"InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3-,4-,5-,6-,7-/m0/s1",-1.0,R13|,testing,,533,6
+B3DB_classification_4657,chloralose,"1-[6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol",OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O,85991.0,,1,"InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2",-1.0,R19|R27|,testing,,533,6
+B3DB_classification_5004,chloralose,"1-[(2r,3ar,5r,6s,6ar)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol",OCC(O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,2723807.0,,1,"InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2?,3-,4+,5+,6+,7+/m0/s1",,R6|,testing,,533,6
+B3DB_classification_6772,zinc252444101,"(1s)-1-[(2r,3ar,5s,6s,6as)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol",OC[C@H](O)[C@@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@H]2[C@H]1O,124838146.0,,1,"InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3-,4-,5-,6+,7+/m0/s1",,R24|,testing,,533,6
+B3DB_classification_7704,chloralose,,OC[C@H](O)[C@H]1O[C@H]2O[C@H](C(Cl)(Cl)Cl)O[C@H]2[C@@H]1O,,,1,"InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4+,5-,6-,7+/m0/s1",,R27|R30|,testing,,533,6
+B3DB_classification_2560,fenadiazole,"2-(1,3,4-oxadiazol-2-yl)phenol",Oc1ccccc1-c1nnco1,13883.0,,1,"InChI=1S/C8H6N2O2/c11-7-4-2-1-3-6(7)8-10-9-5-12-8/h1-5,11H",-1.0,R1|R13|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,534,1
+B3DB_classification_2561,tifemoxone,"6-(phenoxymethyl)-1,3-oxazinane-2-thione",S=C1NCCC(COc2ccccc2)O1,3033964.0,,1,"InChI=1S/C11H13NO2S/c15-11-12-7-6-10(14-11)8-13-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,15)",-1.0,R1|R19|R6|R27|R27|R30|,testing,,535,3
+B3DB_classification_3814,tifemoxone,"(6s)-6-(phenoxymethyl)-1,3-oxazinane-2-thione",S=C1NCC[C@@H](COc2ccccc2)O1,76956244.0,,1,"InChI=1S/C11H13NO2S/c15-11-12-7-6-10(14-11)8-13-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,15)/t10-/m0/s1",-1.0,R13|R27|R30|,testing,,535,3
+B3DB_classification_6788,zinc2015966,"(6r)-6-(phenoxymethyl)-1,3-oxazinane-2-thione",S=C1NCC[C@H](COc2ccccc2)O1,76956243.0,,1,"InChI=1S/C11H13NO2S/c15-11-12-7-6-10(14-11)8-13-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,15)/t10-/m1/s1",,R24|,testing,,535,3
+B3DB_classification_2562,xantocillin,"4-[(1z,3z)-4-(4-hydroxyphenyl)-2,3-diisocyanobuta-1,3-dienyl]phenol",[C-]#[N+]C(=C\c1ccc(O)cc1)/C(=C/c1ccc(O)cc1)[N+]#[C-],5378293.0,,0,"InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H/b17-11-,18-12-",-1.0,R1|R6|R27|R30|,testing,,536,6
+B3DB_classification_3594,,,C[N]C(=C\c1ccc(O)cc1)/C(=C/c1ccc(O)cc1)[N]C,,,0,"InChI=1S/C18H18N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H,1-2H3/b17-11-,18-12-",-1.0,R13|,testing,,536,6
+B3DB_classification_3661,"(2e,3e)-2,3-bis[(4-hydroxyphenyl)methylidene]butanedinitrile","(2e,3e)-2,3-bis[(4-hydroxyphenyl)methylidene]butanedinitrile",N#CC(=C/c1ccc(O)cc1)/C(C#N)=C\c1ccc(O)cc1,5709922.0,,0,"InChI=1S/C18H12N2O2/c19-11-15(9-13-1-5-17(21)6-2-13)16(12-20)10-14-3-7-18(22)8-4-14/h1-10,21-22H/b15-9-,16-10-",-1.0,R13|,testing,,536,6
+B3DB_classification_4611,xantocillin,"2,3-bis[(4-hydroxyphenyl)methylidene]butanedinitrile",N#CC(=Cc1ccc(O)cc1)C(C#N)=Cc1ccc(O)cc1,2784852.0,,0,"InChI=1S/C18H12N2O2/c19-11-15(9-13-1-5-17(21)6-2-13)16(12-20)10-14-3-7-18(22)8-4-14/h1-10,21-22H",-1.0,R19|R27|,testing,,536,6
+B3DB_classification_6688,epurpurin c,"(2z,3z)-2,3-bis[(4-hydroxyphenyl)methylidene]butanedinitrile",N#CC(=C\c1ccc(O)cc1)/C(C#N)=C/c1ccc(O)cc1,6508939.0,,0,"InChI=1S/C18H12N2O2/c19-11-15(9-13-1-5-17(21)6-2-13)16(12-20)10-14-3-7-18(22)8-4-14/h1-10,21-22H/b15-9+,16-10+",,R24|,testing,,536,6
+B3DB_classification_7610,xantocillin,,N#CC(=Cc1ccc(O)cc1)/C(C#N)=C\c1ccc(O)cc1,,,0,"InChI=1S/C18H12N2O2/c19-11-15(9-13-1-5-17(21)6-2-13)16(12-20)10-14-3-7-18(22)8-4-14/h1-10,21-22H/b15-9-,16-10?",,R27|R30|,testing,,536,6
+B3DB_classification_2564,eltoprazine,"1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine",c1cc2c(c(N3CCNCC3)c1)OCCO2,65853.0,,1,"InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,537,1
+B3DB_classification_2568,napitane,"3-phenyl-1-(6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-6-ylmethyl)pyrrolidine",c1ccc(C2CCN(CC3CCCc4c3ccc3c4OCO3)C2)cc1,60932.0,,1,"InChI=1S/C22H25NO2/c1-2-5-16(6-3-1)17-11-12-23(13-17)14-18-7-4-8-20-19(18)9-10-21-22(20)25-15-24-21/h1-3,5-6,9-10,17-18H,4,7-8,11-15H2",-1.0,R1|R19|R6|R27|R27|R30|,testing,,538,4
+B3DB_classification_3817,chembl285367,"(3s)-3-phenyl-1-[[(6s)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-6-yl]methyl]pyrrolidine",c1ccc([C@@H]2CCN(C[C@H]3CCCc4c3ccc3c4OCO3)C2)cc1,10382322.0,,1,"InChI=1S/C22H25NO2/c1-2-5-16(6-3-1)17-11-12-23(13-17)14-18-7-4-8-20-19(18)9-10-21-22(20)25-15-24-21/h1-3,5-6,9-10,17-18H,4,7-8,11-15H2/t17-,18-/m1/s1",-1.0,R13|,testing,,538,4
+B3DB_classification_6792,napitane,"(3r)-3-phenyl-1-[[(6r)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-6-yl]methyl]pyrrolidine",c1ccc([C@H]2CCN(C[C@@H]3CCCc4c3ccc3c4OCO3)C2)cc1,9927709.0,,1,"InChI=1S/C22H25NO2/c1-2-5-16(6-3-1)17-11-12-23(13-17)14-18-7-4-8-20-19(18)9-10-21-22(20)25-15-24-21/h1-3,5-6,9-10,17-18H,4,7-8,11-15H2/t17-,18-/m0/s1",,R24|,testing,,538,4
+B3DB_classification_7718,chembl433033,"(3r)-3-phenyl-1-[[(6s)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-6-yl]methyl]pyrrolidine",c1ccc([C@H]2CCN(C[C@H]3CCCc4c3ccc3c4OCO3)C2)cc1,44275667.0,,1,"InChI=1S/C22H25NO2/c1-2-5-16(6-3-1)17-11-12-23(13-17)14-18-7-4-8-20-19(18)9-10-21-22(20)25-15-24-21/h1-3,5-6,9-10,17-18H,4,7-8,11-15H2/t17-,18+/m0/s1",,R27|R30|,testing,,538,4
+B3DB_classification_2569,deximafen (imafen),"5-phenyl-2,3,5,6-tetrahydro-1h-imidazo[1,2-a]imidazole",c1ccc(C2CN=C3NCCN32)cc1,163316.0,,1,"InChI=1S/C11H13N3/c1-2-4-9(5-3-1)10-8-13-11-12-6-7-14(10)11/h1-5,10H,6-8H2,(H,12,13)",-1.0,R1|R19|R6|R6|R27|R27|R30|,testing,,539,3
+B3DB_classification_3818,chembl3707296,"(5s)-5-phenyl-2,3,5,6-tetrahydro-1h-imidazo[1,2-a]imidazole",c1ccc([C@H]2CN=C3NCCN32)cc1,23872158.0,,1,"InChI=1S/C11H13N3/c1-2-4-9(5-3-1)10-8-13-11-12-6-7-14(10)11/h1-5,10H,6-8H2,(H,12,13)/t10-/m1/s1",-1.0,R13|R27|R30|,testing,,539,3
+B3DB_classification_6791,,,c1ccc([C@@H]2CN[C@H]3NCCN32)cc1,,,1,"InChI=1S/C11H15N3/c1-2-4-9(5-3-1)10-8-13-11-12-6-7-14(10)11/h1-5,10-13H,6-8H2/t10-,11+/m0/s1",,R24|,testing,,539,3
+B3DB_classification_2570,fenharmane,"1-benzyl-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole",c1ccc(CC2NCCc3c2[nH]c2ccccc32)cc1,71167.0,,1,"InChI=1S/C18H18N2/c1-2-6-13(7-3-1)12-17-18-15(10-11-19-17)14-8-4-5-9-16(14)20-18/h1-9,17,19-20H,10-12H2",-1.0,R1|R27|R30|,testing,,540,5
+B3DB_classification_2642,fenharmane,"(1s)-1-benzyl-2,3,4,9-tetrahydro-1h-pyrido[4,3-b]indole",C1=CCC2=C3C(=NC2=C1)CCN[C@H]3Cc1ccccc1,93535490.0,,1,"InChI=1S/C18H18N2/c1-2-6-13(7-3-1)12-17-18-14-8-4-5-9-15(14)20-16(18)10-11-19-17/h1-7,9,17,19H,8,10-12H2/t17-/m0/s1",-1.0,R13|R27|R30|,testing,,540,5
+B3DB_classification_3816,zinc19848892,"(1s)-1-benzyl-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole",c1ccc(C[C@@H]2NCCc3c2[nH]c2ccccc32)cc1,712707.0,,1,"InChI=1S/C18H18N2/c1-2-6-13(7-3-1)12-17-18-15(10-11-19-17)14-8-4-5-9-16(14)20-18/h1-9,17,19-20H,10-12H2/t17-/m0/s1",-1.0,R13|,testing,,540,5
+B3DB_classification_4110,fenharmane,"1-benzyl-2,3,4,9-tetrahydro-1h-pyrido[4,3-b]indole",C1=CCC2=C3C(=NC2=C1)CCNC3Cc1ccccc1,10015587.0,,1,"InChI=1S/C18H18N2/c1-2-6-13(7-3-1)12-17-18-14-8-4-5-9-15(14)20-16(18)10-11-19-17/h1-7,9,17,19H,8,10-12H2",-1.0,R19|R6|R27|,testing,,540,5
+B3DB_classification_5980,,,C1=CCc2c([nH]c3c2[C@@H](Cc2ccccc2)NCC3)C1,,,1,"InChI=1S/C18H20N2/c1-2-6-13(7-3-1)12-17-18-14-8-4-5-9-15(14)20-16(18)10-11-19-17/h1-7,17,19-20H,8-12H2/t17-/m1/s1",,R24|,testing,,540,5
+B3DB_classification_2571,benzindopyrine hydrochloride,1-benzyl-3-(2-pyridin-4-ylethyl)indole;hydrochloride,c1ccc(Cn2cc(CCc3ccncc3)c3ccccc32)cc1,21770.0,,1,"InChI=1S/C22H20N2/c1-2-6-19(7-3-1)16-24-17-20(21-8-4-5-9-22(21)24)11-10-18-12-14-23-15-13-18/h1-9,12-15,17H,10-11,16H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,541,1
+B3DB_classification_2572,dexamisole,"(6r)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole",c1ccc([C@@H]2CN3CCSC3=N2)cc1,66374.0,,1,"InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m0/s1",-1.0,R1|R6|R27|R27|R30|,testing,,542,1
+B3DB_classification_2574,5234-86-6,"2,3,4,6,7,11b-hexahydro-1h-pyrazino[2,1-a]isoquinoline",c1ccc2c(c1)CCN1CCNCC21,179345.0,,1,"InChI=1S/C12H16N2/c1-2-4-11-10(3-1)5-7-14-8-6-13-9-12(11)14/h1-4,12-13H,5-9H2",-1.0,R1|R19|R6|R27|R27|R30|,testing,,543,3
+B3DB_classification_3819,(s)-azaquinzole,"(11bs)-2,3,4,6,7,11b-hexahydro-1h-pyrazino[2,1-a]isoquinoline",c1ccc2c(c1)CCN1CCNC[C@H]21,45115740.0,,1,"InChI=1S/C12H16N2/c1-2-4-11-10(3-1)5-7-14-8-6-13-9-12(11)14/h1-4,12-13H,5-9H2/t12-/m1/s1",-1.0,R13|,testing,,543,3
+B3DB_classification_6793,unii-f5iv9bnn0r,"(11br)-2,3,4,6,7,11b-hexahydro-1h-pyrazino[2,1-a]isoquinoline",c1ccc2c(c1)CCN1CCNC[C@@H]21,45115739.0,,1,"InChI=1S/C12H16N2/c1-2-4-11-10(3-1)5-7-14-8-6-13-9-12(11)14/h1-4,12-13H,5-9H2/t12-/m0/s1",,R24|R27|R30|,testing,,543,3
+B3DB_classification_2577,azepindole,"2,3,4,5-tetrahydro-1h-[1,4]diazepino[1,2-a]indole",c1ccc2c(c1)cc1n2CCCNC1,33471.0,,1,"InChI=1S/C12H14N2/c1-2-5-12-10(4-1)8-11-9-13-6-3-7-14(11)12/h1-2,4-5,8,13H,3,6-7,9H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,544,1
+B3DB_classification_2578,litoxetine,4-(naphthalen-2-ylmethoxy)piperidine,c1ccc2cc(COC3CCNCC3)ccc2c1,65650.0,,1,"InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2",-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,545,1
+B3DB_classification_2579,pyridarone,4-(1-benzofuran-2-yl)pyridine,c1ccc2oc(-c3ccncc3)cc2c1,65590.0,,1,InChI=1S/C13H9NO/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-9H,-1.0,R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|,testing,,546,1
+B3DB_classification_2588,remikiren,"(2s)-2-benzyl-3-tert-butylsulfonyl-n-[(2s)-1-[[(2s,3r,4s)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1h-imidazol-5-yl)-1-oxopropan-2-yl]propanamide",CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1,6324659.0,,0,"InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1",-1.0,R7|R29|,testing,,547,2
+B3DB_classification_5623,remikiren,"2-benzyl-3-tert-butylsulfonyl-n-[1-[(1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl)amino]-3-(1h-imidazol-5-yl)-1-oxopropan-2-yl]propanamide",CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(O)C(O)C1CC1,5230731.0,,0,"InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)",,R23|,testing,,547,2
+B3DB_classification_2596,cgp-39551,[(e)-4-amino-5-ethoxy-2-methyl-5-oxopent-2-enyl]phosphonic acid,CCOC(=O)C(N)/C=C(\C)CP(=O)(O)O,6372334.0,,1,"InChI=1S/C8H16NO5P/c1-3-14-8(10)7(9)4-6(2)5-15(11,12)13/h4,7H,3,5,9H2,1-2H3,(H2,11,12,13)/b6-4+",-1.0,R7|R29|,testing,chemical name corrected,548,2
+B3DB_classification_7721,cgp-37849,(e)-2-amino-4-methyl-5-phosphonopent-3-enoic acid,C/C(=C\C(N)C(=O)O)CP(=O)(O)O,5950212.0,,1,"InChI=1S/C6H12NO5P/c1-4(3-13(10,11)12)2-5(7)6(8)9/h2,5H,3,7H2,1H3,(H,8,9)(H2,10,11,12)/b4-2+",,R29|,testing,,548,2
+B3DB_classification_2605,elacridar,"n-[4-[2-(6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10h-acridine-4-carboxamide",COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2,119373.0,,0,"InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)",-1.0,R7|,testing,,549,1
+B3DB_classification_2607,acarbose,"(3r,4r,5s,6r)-5-[(2r,3r,4r,5s,6r)-5-[(2r,3r,4s,5s,6r)-3,4-dihydroxy-6-methyl-5-[[(1s,4r,5s,6s)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol",C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,41774.0,,0,"InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1",-1.0,R7|R14|R15|R29|,testing,,550,3
+B3DB_classification_5676,acarbose,"5-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol",CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,4432690.0,,0,"InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3",,R23|,testing,,550,3
+B3DB_classification_7474,,,C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1N[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O,,,0,"InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9+,10+,11+,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25-/m0/s1",,R27|,testing,,550,3
+B3DB_classification_2608,mefenidil,2-(5-methyl-2-phenyl-1h-imidazol-4-yl)acetonitrile,Cc1[nH]c(-c2ccccc2)nc1CC#N,65475.0,,1,"InChI=1S/C12H11N3/c1-9-11(7-8-13)15-12(14-9)10-5-3-2-4-6-10/h2-6H,7H2,1H3,(H,14,15)",-1.0,R7|R29|,testing,,551,1
+B3DB_classification_2612,napsagatran,2-[[(2s)-4-[[(3s)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid,N=C(N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C2CC2)C1,6918278.0,,0,"InChI=1S/C26H34N6O6S/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35)/t17-,22-/m0/s1",-1.0,R7|R29|,testing,,552,1
+B3DB_classification_2613,minoxidil,3-hydroxy-2-imino-6-piperidin-1-ylpyrimidin-4-amine,N=c1nc(N2CCCCC2)cc(N)n1O,135743713.0,,0,"InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2",-1.0,R7|R14|R15|R23|R29|,testing,,553,2
+B3DB_classification_7615,schembl19923339,1-hydroxy-4-piperidin-1-ylpyrimidin-2-imine,N=c1nc(N2CCCCC2)ccn1O,23200357.0,,1,"InChI=1S/C9H14N4O/c10-9-11-8(4-7-13(9)14)12-5-2-1-3-6-12/h4,7,10,14H,1-3,5-6H2",,R27|,testing,,553,2
+B3DB_classification_2614,guanabenz,"2-[(e)-(2,6-dichlorophenyl)methylideneamino]guanidine",NC(N)=N/N=C/c1c(Cl)cccc1Cl,5353646.0,,0,"InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+",-1.0,R7|R29|,testing,,554,1
+B3DB_classification_2619,miglitol,"(2r,3r,4r,5s)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol",OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,441314.0,,0,"InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1",-1.0,R7|R15|R29|,testing,,555,3
+B3DB_classification_5436,"1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol","1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol",OCCN1CC(O)C(O)C(O)C1CO,51577.0,,0,"InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2",,R14|,testing,,555,3
+B3DB_classification_5712,"1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol","1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol",CCCCN1CC(O)C(O)C(O)C1CO,5150939.0,,1,"InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3",,R23|,testing,,555,3
+B3DB_classification_2759,acetorphan (racecadotril and ecadotril),benzyl 2-[[(2s)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate,CC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,60561.0,,1,"InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m1/s1",-1.0,R13|R6|R24|R27|R30|,testing,,556,1
+B3DB_classification_2945,"2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadecan-10-one","2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadecan-10-one",CC1CCNC2C1NC(=O)C1CCCNC1N2C1CC1,73013482.0,,1,"InChI=1S/C15H26N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h9-14,16-17H,2-8H2,1H3,(H,18,20)",-1.0,R13|,testing,,557,1
+B3DB_classification_3041,propanidid,propyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]acetate,CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1,15004.0,,1,"InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3",-1.0,R13|R19|R6|R24|R27|R27|R30|,testing,,558,1
+B3DB_classification_3047,,,CCC[C@@H]1OC1(CC)C(N)=O,,,1,"InChI=1S/C8H15NO2/c1-3-5-6-8(4-2,11-6)7(9)10/h6H,3-5H2,1-2H3,(H2,9,10)/t6-,8?/m0/s1",-1.0,R13|,testing,,559,4
+B3DB_classification_4387,oxanamide,2-ethyl-3-propyloxirane-2-carboxamide,CCCC1OC1(CC)C(N)=O,31365.0,,1,"InChI=1S/C8H15NO2/c1-3-5-6-8(4-2,11-6)7(9)10/h6H,3-5H2,1-2H3,(H2,9,10)",-1.0,R19|R6|R27|,testing,,559,4
+B3DB_classification_6228,126-93-2,"(2s,3s)-2-ethyl-3-propyloxirane-2-carboxamide",CCC[C@@H]1O[C@]1(CC)C(N)=O,76964936.0,,1,"InChI=1S/C8H15NO2/c1-3-5-6-8(4-2,11-6)7(9)10/h6H,3-5H2,1-2H3,(H2,9,10)/t6-,8-/m0/s1",,R24|,testing,,559,4
+B3DB_classification_7126,oxanamide,"(2r,3r)-2-ethyl-3-propyloxirane-2-carboxamide",CCC[C@H]1O[C@@]1(CC)C(N)=O,76964937.0,,1,"InChI=1S/C8H15NO2/c1-3-5-6-8(4-2,11-6)7(9)10/h6H,3-5H2,1-2H3,(H2,9,10)/t6-,8-/m1/s1",,R27|R30|,testing,,559,4
+B3DB_classification_3091,,,CCN[C@H]1C2CCC(C2)C1c1ccccc1,,,1,"InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3/t12?,13?,14?,15-/m0/s1",-1.0,R13|,testing,,560,3
+B3DB_classification_6261,schembl1240370,"(1s,2r,3s,4r)-n-ethyl-3-phenylbicyclo[2.2.1]heptan-2-amine",CCN[C@@H]1[C@H]2CC[C@H](C2)[C@H]1c1ccccc1,57098235.0,,1,"InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3/t12-,13+,14-,15-/m1/s1",,R24|,testing,,560,3
+B3DB_classification_7166,fencamfamin,"(1s,2s,3s,4s)-n-ethyl-3-phenylbicyclo[2.2.1]heptan-2-amine",CCN[C@H]1[C@H]2CC[C@@H](C2)[C@H]1c1ccccc1,76960639.0,,1,"InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3/t12-,13-,14+,15-/m0/s1",,R27|R30|,testing,,560,3
+B3DB_classification_3110,unii-w133552kfe,4-amino-n-[1-[[(1s)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-2-ethoxy-5-nitrobenzamide,CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(C[C@@H]2CC=CCC2)CC1,92209173.0,,1,"InChI=1S/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)/t15-/m1/s1",-1.0,R13|R27|R30|,testing,,561,2
+B3DB_classification_6278,unii-13go737hio,4-amino-n-[1-[[(1r)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-2-ethoxy-5-nitrobenzamide,CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(C[C@H]2CC=CCC2)CC1,92260138.0,,1,"InChI=1S/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)/t15-/m0/s1",,R24|,testing,,561,2
+B3DB_classification_3526,chembl1616512,"[(2s,3s)-3-methyloxiran-2-yl]phosphonic acid",C[C@@H]1O[C@H]1P(=O)(O)O,6604158.0,,1,"InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3-/m0/s1",-1.0,R13|R24|,testing,,562,2
+B3DB_classification_7559,fosfomycin,"[(2s,3r)-3-methyloxiran-2-yl]phosphonic acid",C[C@H]1O[C@H]1P(=O)(O)O,441029.0,,1,"InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m1/s1",,R27|R30|,testing,,562,2
+B3DB_classification_3690,bipenamol,[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol,NCc1ccccc1Sc1ccccc1CO,43961.0,,1,"InChI=1S/C14H15NOS/c15-9-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)10-16/h1-8,16H,9-10,15H2",-1.0,R13|R19|R6|R24|R27|R27|R30|,testing,,563,1
+B3DB_classification_3769,l-isoascorbic acid,"(2s)-2-[(1s)-1,2-dihydroxyethyl]-3,4-dihydroxy-2h-furan-5-one",O=C1O[C@@H]([C@@H](O)CO)C(O)=C1O,54676315.0,,1,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m0/s1",-1.0,R13|,testing,,564,2
+B3DB_classification_5000,l-ascorbic acid,"(2r)-2-[(1s)-1,2-dihydroxyethyl]-3,4-dihydroxy-2h-furan-5-one",O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,54670067.0,,1,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",,R6|R24|R27|R30|,testing,,564,2
+B3DB_classification_3790,"2,2,2-tribromoethanol","2,2,2-tribromoethanol",OCC(Br)(Br)Br,6400.0,,1,"InChI=1S/C2H3Br3O/c3-2(4,5)1-6/h6H,1H2",-1.0,R13|R19|R6|R24|R27|R27|R30|,testing,,565,1
+B3DB_classification_3823,dihydroergotamine,"3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2s)-2-(5-methyl-1h-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one",CC(=O)c1c(C)nn(CCC(=O)N2CCC[C@H]2c2n[nH]c(C)n2)c1C,100003066.0,,0,"InChI=1S/C17H24N6O2/c1-10-16(12(3)24)11(2)23(21-10)9-7-15(25)22-8-5-6-14(22)17-18-13(4)19-20-17/h14H,5-9H2,1-4H3,(H,18,19,20)/t14-/m0/s1",-1.0,R16|R10|,testing,,566,1
+B3DB_classification_3824,ciprofloxacin,"(10r)-6-acetyl-5-hydroxy-4-methyl-10-(3,4,5-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-2,8-dione",CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1cc(F)c(F)c(F)c1)CC(=O)O2,100002764.0,,0,"InChI=1S/C21H13F3O6/c1-7-3-13(26)29-20-15(7)19(28)16(8(2)25)21-17(20)10(6-14(27)30-21)9-4-11(22)18(24)12(23)5-9/h3-5,10,28H,6H2,1-2H3/t10-/m1/s1",-1.0,R16|R10|,testing,,567,5
+B3DB_classification_3825,tolbutamide,"(4r)-6-acetyl-4-(3-chloro-4-fluorophenyl)-5-hydroxy-3,4-dihydrochromen-2-one",CC(=O)c1ccc2c(c1O)[C@@H](c1ccc(F)c(Cl)c1)CC(=O)O2,100005505.0,,0,"InChI=1S/C17H12ClFO4/c1-8(20)10-3-5-14-16(17(10)22)11(7-15(21)23-14)9-2-4-13(19)12(18)6-9/h2-6,11,22H,7H2,1H3/t11-/m1/s1",-1.0,R16|R10|R10|,testing,,567,5
+B3DB_classification_3826,tranylcypromine,"(4r)-6-acetyl-5-hydroxy-4-(1-methylpyrazol-4-yl)-3,4-dihydrochromen-2-one",CC(=O)c1ccc2c(c1O)[C@@H](c1cnn(C)c1)CC(=O)O2,100005530.0,,1,"InChI=1S/C15H14N2O4/c1-8(18)10-3-4-12-14(15(10)20)11(5-13(19)21-12)9-6-16-17(2)7-9/h3-4,6-7,11,20H,5H2,1-2H3/t11-/m1/s1",-1.0,R16|R10|R10|,testing,,567,5
+B3DB_classification_3827,tolazamide,"(4s)-6-acetyl-4-(3-chloro-4-fluorophenyl)-5-hydroxy-3,4-dihydrochromen-2-one",CC(=O)c1ccc2c(c1O)[C@H](c1ccc(F)c(Cl)c1)CC(=O)O2,100005503.0,,0,"InChI=1S/C17H12ClFO4/c1-8(20)10-3-5-14-16(17(10)22)11(7-15(21)23-14)9-2-4-13(19)12(18)6-9/h2-6,11,22H,7H2,1H3/t11-/m0/s1",-1.0,R16|R10|R10|,testing,,567,5
+B3DB_classification_3968,s-etodolac,"2-[5-[(10s)-6-acetyl-5-hydroxy-4-methyl-2,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetamide",COc1ccc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1OCC(N)=O,100003308.0,,0,"InChI=1S/C24H21NO9/c1-10-6-17(28)33-23-19(10)22(30)20(11(2)26)24-21(23)13(8-18(29)34-24)12-4-5-14(31-3)15(7-12)32-9-16(25)27/h4-7,13,30H,8-9H2,1-3H3,(H2,25,27)/t13-/m0/s1",-1.0,R16|R10|,testing,,567,5
+B3DB_classification_3828,busulfan,"tert-butyl n-[(1r,2s,3s)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropyl]carbamate",CC(C)(C)OC(=O)N[C@@]1(CN)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1,100002478.0,,1,"InChI=1S/C21H25ClN2O4S/c1-20(2,3)28-19(25)24-21(13-23)17(14-7-5-4-6-8-14)18(21)29(26,27)16-11-9-15(22)10-12-16/h4-12,17-18H,13,23H2,1-3H3,(H,24,25)/t17-,18+,21+/m1/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3829,cycloserine,"tert-butyl n-[(1s,2r)-2-(4-chlorophenyl)sulfonyl-1-formylcyclopropyl]carbamate",CC(C)(C)OC(=O)N[C@]1(C=O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1,100000401.0,,1,"InChI=1S/C15H18ClNO5S/c1-14(2,3)22-13(19)17-15(9-18)8-12(15)23(20,21)11-6-4-10(16)5-7-11/h4-7,9,12H,8H2,1-3H3,(H,17,19)/t12-,15+/m1/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3830,temazepam,"tert-butyl n-[(1r,2r,3s)-2-(1,3-benzodioxol-5-yl)-1-formyl-3-methylsulfonylcyclopropyl]carbamate",CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O,100005391.0,,1,"InChI=1S/C17H21NO7S/c1-16(2,3)25-15(20)18-17(8-19)13(14(17)26(4,21)22)10-5-6-11-12(7-10)24-9-23-11/h5-8,13-14H,9H2,1-4H3,(H,18,20)/t13-,14-,17-/m0/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_3844,itraconazole,"diethyl (2r,3s)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarboxylate",CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccccc1,100003793.0,,0,"InChI=1S/C22H24O7S/c1-4-28-20(23)22(21(24)29-5-2)18(15-11-13-16(27-3)14-12-15)19(22)30(25,26)17-9-7-6-8-10-17/h6-14,18-19H,4-5H2,1-3H3/t18-,19-/m1/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3845,orphenadrine,"ethyl (1s,2s,3s)-2-(4-chlorophenyl)sulfonyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate",CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1,100004601.0,,1,"InChI=1S/C20H18ClNO5S/c1-3-27-19(23)20(12-22)17(13-4-8-15(26-2)9-5-13)18(20)28(24,25)16-10-6-14(21)7-11-16/h4-11,17-18H,3H2,1-2H3/t17-,18+,20+/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3846,fluphenazine,"ethyl (1r,2s,3r)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylate",CCOC(=O)[C@]1(CN)[C@@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)CC,100003372.0,,1,"InChI=1S/C16H23NO5S/c1-4-22-15(18)16(10-17)13(14(16)23(19,20)5-2)11-6-8-12(21-3)9-7-11/h6-9,13-14H,4-5,10,17H2,1-3H3/t13-,14-,16+/m0/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_3847,fluconazole,"ethyl (1r,2s,3s)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylate",CCOC(=O)[C@]1(CN)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)CC,100003365.0,,1,"InChI=1S/C16H23NO5S/c1-4-22-15(18)16(10-17)13(14(16)23(19,20)5-2)11-6-8-12(21-3)9-7-11/h6-9,13-14H,4-5,10,17H2,1-3H3/t13-,14+,16-/m1/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3848,trihexyphenidyl,"ethyl (1s,2r,3s)-1-amino-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylate",CCOC(=O)[C@@]1(N)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)CC,100005572.0,,1,"InChI=1S/C15H19NO6S/c1-3-20-14(17)15(16)12(13(15)23(18,19)4-2)9-5-6-10-11(7-9)22-8-21-10/h5-7,12-13H,3-4,8,16H2,1-2H3/t12-,13-,15+/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3849,amphotericin b,"ethyl (1s,2s,3r)-1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate",CCOC(=O)[C@@]1(N)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1,100001972.0,,0,"InChI=1S/C19H21NO4S/c1-3-24-18(21)19(20)16(14-7-5-4-6-8-14)17(19)25(22,23)15-11-9-13(2)10-12-15/h4-12,16-17H,3,20H2,1-2H3/t16-,17-,19+/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3850,scopolamine,"ethyl (1s,2r,3s)-1-amino-2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropane-1-carboxylate",CCOC(=O)[C@@]1(N)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O,100005184.0,,0,"InChI=1S/C14H17NO6S/c1-3-19-13(16)14(15)11(12(14)22(2,17)18)8-4-5-9-10(6-8)21-7-20-9/h4-6,11-12H,3,7,15H2,1-2H3/t11-,12-,14+/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3853,efavirenz,"(1r,2r,3s)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide",CCOC[C@]1(C(N)=S)[C@@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O,100003203.0,,0,"InChI=1S/C15H21NO4S2/c1-4-20-9-15(14(16)21)12(13(15)22(3,17)18)10-5-7-11(19-2)8-6-10/h5-8,12-13H,4,9H2,1-3H3,(H2,16,21)/t12-,13-,15-/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3854,hydrocodone,"(1s,2s,3s)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropane-1-carbothioamide",CCOC[C@@]1(C(N)=S)[C@H](c2ccc(CC)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1,100022258.0,,1,"InChI=1S/C21H24ClNO3S2/c1-3-14-5-7-15(8-6-14)18-19(21(18,20(23)27)13-26-4-2)28(24,25)17-11-9-16(22)10-12-17/h5-12,18-19H,3-4,13H2,1-2H3,(H2,23,27)/t18-,19+,21-/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3855,hydralazine,"(1s,2s,3s)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide",CCOC[C@@]1(C(N)=S)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)CC,100003637.0,,0,"InChI=1S/C16H23NO4S2/c1-4-21-10-16(15(17)22)13(14(16)23(18,19)5-2)11-6-8-12(20-3)9-7-11/h6-9,13-14H,4-5,10H2,1-3H3,(H2,17,22)/t13-,14+,16-/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3856,diazepam,"[(1s,2s,3s)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropyl]methanamine",CCOC[C@@]1(CN)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O,100003016.0,,1,"InChI=1S/C15H23NO4S/c1-4-20-10-15(9-16)13(14(15)21(3,17)18)11-5-7-12(19-2)8-6-11/h5-8,13-14H,4,9-10,16H2,1-3H3/t13-,14+,15+/m1/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_3857,mepenzolate,"(1r,2s,3r)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropan-1-amine",CCOC[C@]1(N)[C@@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccccc1,100004057.0,,0,"InChI=1S/C19H23NO4S/c1-3-24-13-19(20)17(14-9-11-15(23-2)12-10-14)18(19)25(21,22)16-7-5-4-6-8-16/h4-12,17-18H,3,13,20H2,1-2H3/t17-,18-,19-/m0/s1",-1.0,R16|,testing,,568,98
+B3DB_classification_3858,betahistine,"(1s,2s,3r)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-phenylcyclopropane-1-carbonitrile",CCOC[C@@]1(C#N)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1,100002366.0,,1,"InChI=1S/C19H18ClNO3S/c1-2-24-13-19(12-21)17(14-6-4-3-5-7-14)18(19)25(22,23)16-10-8-15(20)9-11-16/h3-11,17-18H,2,13H2,1H3/t17-,18-,19-/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3859,methocarbamol,"(1s,2s,3r)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide",CCOC[C@@]1(C(N)=S)[C@@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccccc1,100004107.0,,1,"InChI=1S/C20H23NO4S2/c1-3-25-13-20(19(21)26)17(14-9-11-15(24-2)12-10-14)18(20)27(22,23)16-7-5-4-6-8-16/h4-12,17-18H,3,13H2,1-2H3,(H2,21,26)/t17-,18-,20+/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3860,sparfloxacin,"[(1s,2r,3s)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropyl]methanamine",CCOC[C@@]1(CN)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O,100005257.0,,0,"InChI=1S/C15H21NO5S/c1-3-19-8-15(7-16)13(14(15)22(2,17)18)10-4-5-11-12(6-10)21-9-20-11/h4-6,13-14H,3,7-9,16H2,1-2H3/t13-,14-,15-/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3861,sotalol,"[(1r,2s,3s)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropyl]methanamine",CCOC[C@]1(CN)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O,100005253.0,,1,"InChI=1S/C15H21NO5S/c1-3-19-8-15(7-16)13(14(15)22(2,17)18)10-4-5-11-12(6-10)21-9-20-11/h4-6,13-14H,3,7-9,16H2,1-2H3/t13-,14+,15-/m1/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3862,trometamol,"(1s,2r,3s)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine",CCOC[C@@]1(N)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(C)cc1,100006503.0,,0,"InChI=1S/C20H23NO5S/c1-3-24-11-20(21)18(14-6-9-16-17(10-14)26-12-25-16)19(20)27(22,23)15-7-4-13(2)5-8-15/h4-10,18-19H,3,11-12,21H2,1-2H3/t18-,19-,20+/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3863,melphalan,"(1s,2s,3r)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropan-1-amine",CCOC[C@@]1(N)[C@@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccccc1,100004053.0,,0,"InChI=1S/C19H23NO4S/c1-3-24-13-19(20)17(14-9-11-15(23-2)12-10-14)18(19)25(21,22)16-7-5-4-6-8-16/h4-12,17-18H,3,13,20H2,1-2H3/t17-,18-,19+/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3868,trazodone,"(1r,2r,3s)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carbonitrile",CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc2c(c1)OCO2,100005533.0,,1,"InChI=1S/C13H13NO4S/c1-2-19(15,16)13-9(6-14)12(13)8-3-4-10-11(5-8)18-7-17-10/h3-5,9,12-13H,2,7H2,1H3/t9-,12-,13+/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3869,vancomycin,"[(1r,2r,3s)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine",CCS(=O)(=O)[C@@H]1[C@@H](CN)[C@@H]1c1ccc2c(c1)OCO2,100005651.0,,0,"InChI=1S/C13H17NO4S/c1-2-19(15,16)13-9(6-14)12(13)8-3-4-10-11(5-8)18-7-17-10/h3-5,9,12-13H,2,6-7,14H2,1H3/t9-,12-,13+/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3870,quinidine,"(1r,2r,3r)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile",CCS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccccc1,100001065.0,,1,"InChI=1S/C12H13NO2S/c1-2-16(14,15)12-10(8-13)11(12)9-6-4-3-5-7-9/h3-7,10-12H,2H2,1H3/t10-,11-,12-/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3871,hydroxyzine,"(1s,2r,3r)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide",CCS(=O)(=O)[C@H]1[C@@H](C(N)=S)[C@@H]1c1ccc(OC)cc1,100003658.0,,1,"InChI=1S/C13H17NO3S2/c1-3-19(15,16)12-10(11(12)13(14)18)8-4-6-9(17-2)7-5-8/h4-7,10-12H,3H2,1-2H3,(H2,14,18)/t10-,11-,12+/m0/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_3872,zalcitabine,"(1r,2s,3s)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropane-1-carboxylic acid",CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(COC)C(=O)O,100005718.0,,1,"InChI=1S/C15H18O7S/c1-3-23(18,19)13-12(15(13,7-20-2)14(16)17)9-4-5-10-11(6-9)22-8-21-10/h4-6,12-13H,3,7-8H2,1-2H3,(H,16,17)/t12-,13+,15-/m1/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3873,pimozide,"[(1s,2r,3r)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol",CCS(=O)(=O)[C@H]1[C@H](CO)[C@@H]1c1ccc(Cl)cc1,100016362.0,,1,"InChI=1S/C12H15ClO3S/c1-2-17(15,16)12-10(7-14)11(12)8-3-5-9(13)6-4-8/h3-6,10-12,14H,2,7H2,1H3/t10-,11+,12+/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3874,thioridazine,"(2r,3s)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1,1-dicarbonitrile",CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)C1(C#N)C#N,100005452.0,,1,"InChI=1S/C14H12N2O4S/c1-2-21(17,18)13-12(14(13,6-15)7-16)9-3-4-10-11(5-9)20-8-19-10/h3-5,12-13H,2,8H2,1H3/t12-,13-/m0/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_3875,topotecan,"(1s,2r,3s)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropane-1-carbonitrile",CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(C#N)COC,100005515.0,,1,"InChI=1S/C15H17NO5S/c1-3-22(17,18)14-13(15(14,7-16)8-19-2)10-4-5-11-12(6-10)21-9-20-11/h4-6,13-14H,3,8-9H2,1-2H3/t13-,14-,15-/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3876,pyrazinamide,"(1s,2s,3r)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbonitrile",CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@]1(C#N)COC,100001046.0,,1,"InChI=1S/C14H17NO3S/c1-3-19(16,17)13-12(11-7-5-4-6-8-11)14(13,9-15)10-18-2/h4-8,12-13H,3,10H2,1-2H3/t12-,13-,14-/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3931,oxandrolone,"(1s,2s,3s)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-(methoxymethyl)cyclopropane-1-carbonitrile",COC[C@@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1,100005878.0,,0,"InChI=1S/C19H17NO5S/c1-23-11-19(10-20)17(13-7-8-15-16(9-13)25-12-24-15)18(19)26(21,22)14-5-3-2-4-6-14/h2-9,17-18H,11-12H2,1H3/t17-,18+,19+/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3932,sulfamethoxazole,"(1r,2s,3s)-2-(1,3-benzodioxol-5-yl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid",COC[C@@]1(C(=O)O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O,100005329.0,,1,"InChI=1S/C14H16O7S/c1-19-6-14(13(15)16)11(12(14)22(2,17)18)8-3-4-9-10(5-8)21-7-20-9/h3-5,11-12H,6-7H2,1-2H3,(H,15,16)/t11-,12+,14-/m1/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3933,terbinafine,"(1r,2r,3s)-2-(1,3-benzodioxol-5-yl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide",COC[C@]1(C(N)=S)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O,100005402.0,,1,"InChI=1S/C14H17NO5S2/c1-18-6-14(13(15)21)11(12(14)22(2,16)17)8-3-4-9-10(5-8)20-7-19-9/h3-5,11-12H,6-7H2,1-2H3,(H2,15,21)/t11-,12-,14-/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3934,physostigmine,"[(1r,2s,3r)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropyl]methanamine",COC[C@]1(CN)[C@@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1,100004811.0,,1,"InChI=1S/C19H22ClNO4S/c1-24-12-19(11-21)17(13-3-7-15(25-2)8-4-13)18(19)26(22,23)16-9-5-14(20)6-10-16/h3-10,17-18H,11-12,21H2,1-2H3/t17-,18-,19+/m0/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_3935,dexamethasone,"[(1s,2s,3s)-1-(methoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropyl]methanamine",COC[C@@]1(CN)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O,100003003.0,,0,"InChI=1S/C14H21NO4S/c1-18-9-14(8-15)12(13(14)20(3,16)17)10-4-6-11(19-2)7-5-10/h4-7,12-13H,8-9,15H2,1-3H3/t12-,13+,14+/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3936,propofol,"(1s,2s,3s)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropan-1-amine",COC[C@@]1(N)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1,100004943.0,,1,"InChI=1S/C18H20ClNO4S/c1-23-11-18(20)16(12-3-7-14(24-2)8-4-12)17(18)25(21,22)15-9-5-13(19)6-10-15/h3-10,16-17H,11,20H2,1-2H3/t16-,17+,18-/m1/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_3937,ampicillin,"(1s,2s,3s)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropan-1-amine",COC[C@@]1(N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1,100002173.0,,0,"InChI=1S/C18H21NO3S/c1-13-8-10-15(11-9-13)23(20,21)17-16(18(17,19)12-22-2)14-6-4-3-5-7-14/h3-11,16-17H,12,19H2,1-2H3/t16-,17+,18-/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3938,penicillin g,"(1r,2s,3s)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbonitrile",COC[C@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1,100002349.0,,0,"InChI=1S/C18H16ClNO3S/c1-23-12-18(11-20)16(13-5-3-2-4-6-13)17(18)24(21,22)15-9-7-14(19)8-10-15/h2-10,16-17H,12H2,1H3/t16-,17+,18-/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3939,nelfinavir,"(1r,2r,3s)-1-(methoxymethyl)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid",COC[C@@]1(C(=O)O)[C@@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1,100004451.0,,0,"InChI=1S/C20H22O6S/c1-13-4-10-16(11-5-13)27(23,24)18-17(20(18,12-25-2)19(21)22)14-6-8-15(26-3)9-7-14/h4-11,17-18H,12H2,1-3H3,(H,21,22)/t17-,18-,20+/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3940,disulfiram,"(1r,2r,3s)-1-(methoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid",COC[C@@]1(C(=O)O)[C@@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O,100003117.0,,1,"InChI=1S/C14H18O6S/c1-19-8-14(13(15)16)11(12(14)21(3,17)18)9-4-6-10(20-2)7-5-9/h4-7,11-12H,8H2,1-3H3,(H,15,16)/t11-,12-,14+/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3941,probenecid,"(1s,2s,3s)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid",COC[C@]1(C(=O)O)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1,100004911.0,,0,"InChI=1S/C19H19ClO6S/c1-25-11-19(18(21)22)16(12-3-7-14(26-2)8-4-12)17(19)27(23,24)15-9-5-13(20)6-10-15/h3-10,16-17H,11H2,1-2H3,(H,21,22)/t16-,17+,19+/m1/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_3970,nevirapine,"(1s,2s,3r)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid",COc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H]2S(=O)(=O)c2ccc(C)cc2)cc1,100004463.0,,1,"InChI=1S/C18H18O5S/c1-11-3-9-14(10-4-11)24(21,22)17-15(16(17)18(19)20)12-5-7-13(23-2)8-6-12/h3-10,15-17H,1-2H3,(H,19,20)/t15-,16-,17-/m1/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3971,protriptyline,"(1r,2r,3r)-2-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)cyclopropan-1-amine",COc1ccc([C@@H]2[C@@H](N)[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1,100004976.0,,1,"InChI=1S/C16H16ClNO3S/c1-21-12-6-2-10(3-7-12)14-15(18)16(14)22(19,20)13-8-4-11(17)5-9-13/h2-9,14-16H,18H2,1H3/t14-,15-,16-/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3972,pentobarbital,"[(2r,3s)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)cyclopropyl]methanamine",COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)C2(CN)CN)cc1,100004737.0,,1,"InChI=1S/C18H21ClN2O3S/c1-24-14-6-2-12(3-7-14)16-17(18(16,10-20)11-21)25(22,23)15-8-4-13(19)5-9-15/h2-9,16-17H,10-11,20-21H2,1H3/t16-,17-/m1/s1",-1.0,R16|R16|R10|,testing,,568,98
+B3DB_classification_3973,lomefloxacin,"(1s,2r,3s)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid",COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(CO)C(=O)O)cc1,100003948.0,,0,"InChI=1S/C18H18O6S/c1-24-13-9-7-12(8-10-13)15-16(18(15,11-19)17(20)21)25(22,23)14-5-3-2-4-6-14/h2-10,15-16,19H,11H2,1H3,(H,20,21)/t15-,16-,18+/m1/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3974,labetalol,"(1s,2r,3s)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropan-1-amine",COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(N)CN)cc1,100003869.0,,0,"InChI=1S/C17H20N2O3S/c1-22-13-9-7-12(8-10-13)15-16(17(15,19)11-18)23(20,21)14-5-3-2-4-6-14/h2-10,15-16H,11,18-19H2,1H3/t15-,16-,17-/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3975,ephedrine,"(1s,2r,3s)-2-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide",COc1ccc([C@@H]2[C@H](C(N)=S)[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1,100005032.0,,0,"InChI=1S/C17H16ClNO3S2/c1-22-12-6-2-10(3-7-12)14-15(17(19)23)16(14)24(20,21)13-8-4-11(18)5-9-13/h2-9,14-16H,1H3,(H2,19,23)/t14-,15+,16-/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3976,methotrexate,"(1s,2r,3s)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide",COc1ccc([C@@H]2[C@H](C(N)=S)[C@@H]2S(=O)(=O)c2ccccc2)cc1,100004112.0,,0,"InChI=1S/C17H17NO3S2/c1-21-12-9-7-11(8-10-12)14-15(17(18)22)16(14)23(19,20)13-5-3-2-4-6-13/h2-10,14-16H,1H3,(H2,18,22)/t14-,15+,16-/m1/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_3977,naloxone,"[(1r,2s,3r)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol",COc1ccc([C@@H]2[C@H](CO)[C@@H]2S(=O)(=O)c2ccc(C)cc2)cc1,100004425.0,,1,"InChI=1S/C18H20O4S/c1-12-3-9-15(10-4-12)23(20,21)18-16(11-19)17(18)13-5-7-14(22-2)8-6-13/h3-10,16-19H,11H2,1-2H3/t16-,17+,18-/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3978,nitrazepam,"(1s,2r,3r)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine",COc1ccc([C@@H]2[C@H](N)[C@@H]2S(=O)(=O)c2ccc(C)cc2)cc1,100004506.0,,1,"InChI=1S/C17H19NO3S/c1-11-3-9-14(10-4-11)22(19,20)17-15(16(17)18)12-5-7-13(21-2)8-6-12/h3-10,15-17H,18H2,1-2H3/t15-,16+,17-/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3979,miconazole,"(1s,2s,3s)-1-cyano-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid",COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C#N)C(=O)O)cc1,100004189.0,,0,"InChI=1S/C19H17NO5S/c1-12-3-9-15(10-4-12)26(23,24)17-16(19(17,11-20)18(21)22)13-5-7-14(25-2)8-6-13/h3-10,16-17H,1-2H3,(H,21,22)/t16-,17+,19+/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3980,pirbuterol,"[(2s,3s)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-(4-methoxyphenyl)cyclopropyl]methanol",COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)C2(CO)CO)cc1,100004845.0,,0,"InChI=1S/C18H19ClO5S/c1-24-14-6-2-12(3-7-14)16-17(18(16,10-20)11-21)25(22,23)15-8-4-13(19)5-9-15/h2-9,16-17,20-21H,10-11H2,1H3/t16-,17+/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3981,clotrimazole,"(1s,2s,3s)-1-amino-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile",COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C#N)cc1,100002812.0,,0,"InChI=1S/C12H14N2O3S/c1-17-9-5-3-8(4-6-9)10-11(18(2,15)16)12(10,14)7-13/h3-6,10-11H,14H2,1-2H3/t10-,11+,12-/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3983,papaverine,"(1s,2r,3r)-2-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile",COc1ccc([C@H]2[C@@H](C#N)[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1,100004680.0,,0,"InChI=1S/C17H14ClNO3S/c1-22-13-6-2-11(3-7-13)16-15(10-19)17(16)23(20,21)14-8-4-12(18)5-9-14/h2-9,15-17H,1H3/t15-,16+,17+/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3984,methylphenidate,"(1r,2r,3r)-1-formyl-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile",COc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C#N)C=O)cc1,100004158.0,,1,"InChI=1S/C19H17NO4S/c1-13-3-9-16(10-4-13)25(22,23)18-17(19(18,11-20)12-21)14-5-7-15(24-2)8-6-14/h3-10,12,17-18H,1-2H3/t17-,18+,19+/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3985,olanzapine,"(2r,3r)-2-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile",COc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)C2(C#N)C#N)cc1,100004585.0,,1,"InChI=1S/C18H13ClN2O3S/c1-24-14-6-2-12(3-7-14)16-17(18(16,10-20)11-21)25(22,23)15-8-4-13(19)5-9-15/h2-9,16-17H,1H3/t16-,17+/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3986,pentostatin,"[(2r,3r)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)cyclopropyl]methanamine",COc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)C2(CN)CN)cc1,100004739.0,,1,"InChI=1S/C18H21ClN2O3S/c1-24-14-6-2-12(3-7-14)16-17(18(16,10-20)11-21)25(22,23)15-8-4-13(19)5-9-15/h2-9,16-17H,10-11,20-21H2,1H3/t16-,17+/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3987,imipramine,"(1r,2r,3r)-2-(benzenesulfonyl)-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile",COc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]2(C#N)C=O)cc1,100003696.0,,1,"InChI=1S/C18H15NO4S/c1-23-14-9-7-13(8-10-14)16-17(18(16,11-19)12-20)24(21,22)15-5-3-2-4-6-15/h2-10,12,16-17H,1H3/t16-,17+,18+/m0/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_3988,dapsone,"[(1s,2r,3r)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropyl]methanol",COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1,100002955.0,,0,"InChI=1S/C13H19NO4S/c1-18-10-5-3-9(4-6-10)11-12(19(2,16)17)13(11,7-14)8-15/h3-6,11-12,15H,7-8,14H2,1-2H3/t11-,12+,13-/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3989,dihydrocodeine,"(1s,2r,3r)-1-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid",COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(CO)C(=O)O)cc1,100003063.0,,1,"InChI=1S/C13H16O6S/c1-19-9-5-3-8(4-6-9)10-11(20(2,17)18)13(10,7-14)12(15)16/h3-6,10-11,14H,7H2,1-2H3,(H,15,16)/t10-,11+,13-/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3990,clofazimine,"(1r,2r,3r)-1-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile",COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@]2(C#N)CO)cc1,100002794.0,,0,"InChI=1S/C13H15NO4S/c1-18-10-5-3-9(4-6-10)11-12(19(2,16)17)13(11,7-14)8-15/h3-6,11-12,15H,8H2,1-2H3/t11-,12+,13+/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_3991,morphine,"(1r,2r,3r)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile",COc1ccc([C@H]2[C@H](C#N)[C@@H]2S(=O)(=O)c2ccc(C)cc2)cc1,100004253.0,,1,"InChI=1S/C18H17NO3S/c1-12-3-9-15(10-4-12)23(20,21)18-16(11-19)17(18)13-5-7-14(22-2)8-6-13/h3-10,16-18H,1-2H3/t16-,17-,18-/m0/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_3992,prednisolone,"[(1r,2r,3r)-2-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)cyclopropyl]methanol",COc1ccc([C@H]2[C@H](CO)[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1,100004894.0,,0,"InChI=1S/C17H17ClO4S/c1-22-13-6-2-11(3-7-13)16-15(10-19)17(16)23(20,21)14-8-4-12(18)5-9-14/h2-9,15-17,19H,10H2,1H3/t15-,16-,17-/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3993,droperidol,"(1s,2s,3r)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropan-1-amine",COc1ccc([C@H]2[C@H](N)[C@@H]2S(C)(=O)=O)cc1,100003168.0,,1,"InChI=1S/C11H15NO3S/c1-15-8-5-3-7(4-6-8)9-10(12)11(9)16(2,13)14/h3-6,9-11H,12H2,1-2H3/t9-,10-,11+/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3994,pergolide,"[(1s,2s,3r)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)cyclopropyl]methanol",COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)CO)cc1,100004745.0,,1,"InChI=1S/C18H20ClNO4S/c1-24-14-6-2-12(3-7-14)16-17(18(16,10-20)11-21)25(22,23)15-8-4-13(19)5-9-15/h2-9,16-17,21H,10-11,20H2,1H3/t16-,17-,18-/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3995,oxymorphone,"(1s,2s,3r)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile",COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(N)C#N)cc1,100004639.0,,1,"InChI=1S/C17H15ClN2O3S/c1-23-13-6-2-11(3-7-13)15-16(17(15,20)10-19)24(21,22)14-8-4-12(18)5-9-14/h2-9,15-16H,20H2,1H3/t15-,16-,17+/m0/s1",-1.0,R16|,testing,,568,98
+B3DB_classification_3996,prednisone,"(1s,2s,3r)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid",COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(N)C(=O)O)cc1,100004900.0,,0,"InChI=1S/C17H16ClNO5S/c1-24-12-6-2-10(3-7-12)14-15(17(14,19)16(20)21)25(22,23)13-8-4-11(18)5-9-13/h2-9,14-15H,19H2,1H3,(H,20,21)/t14-,15-,17+/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3997,oxaprozin,"(1r,2s,3r)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile",COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C#N)CO)cc1,100004614.0,,0,"InChI=1S/C18H16ClNO4S/c1-24-14-6-2-12(3-7-14)16-17(18(16,10-20)11-21)25(22,23)15-8-4-13(19)5-9-15/h2-9,16-17,21H,11H2,1H3/t16-,17-,18+/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_3998,mepyramine,"tert-butyl n-[(1s,2s,3r)-2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropyl]carbamate",COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1,100004992.0,,1,"InChI=1S/C22H24ClNO6S/c1-21(2,3)30-20(26)24-22(13-25)18(14-5-9-16(29-4)10-6-14)19(22)31(27,28)17-11-7-15(23)8-12-17/h5-13,18-19H,1-4H3,(H,24,26)/t18-,19-,22+/m0/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_3999,loratadine,"[(1s,2s,3r)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol",COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@@]2(N)CO)cc1,100003957.0,,0,"InChI=1S/C17H19NO4S/c1-22-13-9-7-12(8-10-13)15-16(17(15,18)11-19)23(20,21)14-5-3-2-4-6-14/h2-10,15-16,19H,11,18H2,1H3/t15-,16-,17+/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_4000,clomipramine,"(1s,2r,3s)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid",COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)C(=O)O)cc1,100002801.0,,1,"InChI=1S/C13H13NO5S/c1-19-9-5-3-8(4-6-9)10-11(20(2,17)18)13(10,7-14)12(15)16/h3-6,10-11H,1-2H3,(H,15,16)/t10-,11-,13-/m0/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_4012,risperidone,"(1s,2s,3r)-2-(1,3-benzodioxol-5-yl)-1-formyl-3-methylsulfonylcyclopropane-1-carbonitrile",CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(C#N)C=O,100005073.0,,1,"InChI=1S/C13H11NO5S/c1-20(16,17)12-11(13(12,5-14)6-15)8-2-3-9-10(4-8)19-7-18-9/h2-4,6,11-12H,7H2,1H3/t11-,12-,13+/m1/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_4013,nicotine,"(1r,2s,3r)-2-methylsulfonyl-3-phenylcyclopropane-1-carbothioamide",CS(=O)(=O)[C@@H]1[C@H](C(N)=S)[C@@H]1c1ccccc1,100000942.0,,1,"InChI=1S/C11H13NO2S2/c1-16(13,14)10-8(9(10)11(12)15)7-5-3-2-4-6-7/h2-6,8-10H,1H3,(H2,12,15)/t8-,9+,10-/m0/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_4014,secobarbital,"[(2r,3r)-1-(aminomethyl)-2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanamine",CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)C1(CN)CN,100005193.0,,1,"InChI=1S/C13H18N2O4S/c1-20(16,17)12-11(13(12,5-14)6-15)8-2-3-9-10(4-8)19-7-18-9/h2-4,11-12H,5-7,14-15H2,1H3/t11-,12+/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_4015,streptozotocin,"[(1r,2r,3r)-1-amino-2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol",CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)CO,100005300.0,,0,"InChI=1S/C12H15NO5S/c1-19(15,16)11-10(12(11,13)5-14)7-2-3-8-9(4-7)18-6-17-8/h2-4,10-11,14H,5-6,13H2,1H3/t10-,11+,12-/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_4016,cytarabine,"(1r,2r,3r)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile",CS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccccc1,100000596.0,,1,"InChI=1S/C11H11NO2S/c1-15(13,14)11-9(7-12)10(11)8-5-3-2-4-6-8/h2-6,9-11H,1H3/t9-,10-,11-/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_4017,ribavirin,"(2s,3s)-2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropane-1,1-dicarbonitrile",CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)C1(C#N)C#N,100005064.0,,1,"InChI=1S/C13H10N2O4S/c1-20(16,17)12-11(13(12,5-14)6-15)8-2-3-9-10(4-8)19-7-18-9/h2-4,11-12H,7H2,1H3/t11-,12+/m1/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_4018,sevoflurane,"[(1r,2r,3s)-1-(aminomethyl)-2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol",CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(CN)CO,100005206.0,,1,"InChI=1S/C13H17NO5S/c1-20(16,17)12-11(13(12,5-14)6-15)8-2-3-9-10(4-8)19-7-18-9/h2-4,11-12,15H,5-7,14H2,1H3/t11-,12-,13+/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_4019,kanamycin,"[(1r,2s,3r)-1-amino-2-methylsulfonyl-3-phenylcyclopropyl]methanol",CS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(N)CO,100000815.0,,0,"InChI=1S/C11H15NO3S/c1-16(14,15)10-9(11(10,12)7-13)8-5-3-2-4-6-8/h2-6,9-10,13H,7,12H2,1H3/t9-,10-,11-/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_4038,acebutolol,"[(2r,3s)-1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]methanamine",Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccccc3)C2(CN)CN)cc1,100001978.0,,1,"InChI=1S/C18H22N2O2S/c1-13-7-9-15(10-8-13)23(21,22)17-16(18(17,11-19)12-20)14-5-3-2-4-6-14/h2-10,16-17H,11-12,19-20H2,1H3/t16-,17-/m1/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_4039,p-acetamidophenol,"[(2r,3r)-1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]methanamine",Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)C2(CN)CN)cc1,100001983.0,,1,"InChI=1S/C18H22N2O2S/c1-13-7-9-15(10-8-13)23(21,22)17-16(18(17,11-19)12-20)14-5-3-2-4-6-14/h2-10,16-17H,11-12,19-20H2,1H3/t16-,17+/m0/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_4040,amifostine,"(1r,2r,3r)-1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid",Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)[C@@]2(N)C(=O)O)cc1,100002141.0,,0,"InChI=1S/C17H17NO4S/c1-11-7-9-13(10-8-11)23(21,22)15-14(17(15,18)16(19)20)12-5-3-2-4-6-12/h2-10,14-15H,18H2,1H3,(H,19,20)/t14-,15+,17-/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_4041,apomorphine,"tert-butyl n-[(1r,2r,3r)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate",Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1,100002215.0,,1,"InChI=1S/C22H25NO5S/c1-15-10-12-17(13-11-15)29(26,27)19-18(16-8-6-5-7-9-16)22(19,14-24)23-20(25)28-21(2,3)4/h5-14,18-19H,1-4H3,(H,23,25)/t18-,19+,22-/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_4042,atenolol,"(1r,2r,3r)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbothioamide",Cc1ccc(S(=O)(=O)[C@H]2[C@H](C(N)=S)[C@@H]2c2ccccc2)cc1,100002249.0,,1,"InChI=1S/C17H17NO2S2/c1-11-7-9-13(10-8-11)22(19,20)16-14(15(16)17(18)21)12-5-3-2-4-6-12/h2-10,14-16H,1H3,(H2,18,21)/t14-,15+,16+/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_4043,azelaicacid,"(1s,2r,3r)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbaldehyde",Cc1ccc(S(=O)(=O)[C@H]2[C@H](C=O)[C@@H]2c2ccccc2)cc1,100002266.0,,0,"InChI=1S/C17H16O3S/c1-12-7-9-14(10-8-12)21(19,20)17-15(11-18)16(17)13-5-3-2-4-6-13/h2-11,15-17H,1H3/t15-,16+,17+/m1/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_4044,albendazole,"[(1s,2r,3r)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]methanamine",Cc1ccc(S(=O)(=O)[C@H]2[C@H](CN)[C@@H]2c2ccccc2)cc1,100002082.0,,1,"InChI=1S/C17H19NO2S/c1-12-7-9-14(10-8-12)21(19,20)17-15(11-18)16(17)13-5-3-2-4-6-13/h2-10,15-17H,11,18H2,1H3/t15-,16+,17+/m1/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_4045,alprazolam,"[(1r,2s,3r)-1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]methanol",Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccccc3)[C@@]2(N)CO)cc1,100002118.0,,1,"InChI=1S/C17H19NO3S/c1-12-7-9-14(10-8-12)22(20,21)16-15(17(16,18)11-19)13-5-3-2-4-6-13/h2-10,15-16,19H,11,18H2,1H3/t15-,16-,17-/m0/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_4073,chlorpropamide,"(1r,2s,3s)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carbothioamide",NC(=S)[C@@H]1[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1,100002727.0,,0,"InChI=1S/C16H14ClNO2S2/c17-11-6-8-12(9-7-11)22(19,20)15-13(14(15)16(18)21)10-4-2-1-3-5-10/h1-9,13-15H,(H2,18,21)/t13-,14-,15+/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_4074,chlorothiazide,"(1r,2s,3r)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carbothioamide",NC(=S)[C@@H]1[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1,100002720.0,,0,"InChI=1S/C16H14ClNO2S2/c17-11-6-8-12(9-7-11)22(19,20)15-13(14(15)16(18)21)10-4-2-1-3-5-10/h1-9,13-15H,(H2,18,21)/t13-,14+,15-/m0/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_4075,tetrabenzine,"[(1s,2s,3s)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropyl]methanamine",NC[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1,100006018.0,,1,"InChI=1S/C17H17NO4S/c18-9-13-16(11-6-7-14-15(8-11)22-10-21-14)17(13)23(19,20)12-4-2-1-3-5-12/h1-8,13,16-17H,9-10,18H2/t13-,16-,17-/m1/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_4076,bromocriptine,"[(1s,2s,3s)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropyl]methanol",NC[C@]1(CO)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1,100002443.0,,0,"InChI=1S/C17H18ClNO3S/c18-13-6-8-14(9-7-13)23(21,22)16-15(17(16,10-19)11-20)12-4-2-1-3-5-12/h1-9,15-16,20H,10-11,19H2/t15-,16+,17+/m1/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_4077,carbidopa,"[(1r,2s,3r)-1-amino-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropyl]methanol",N[C@@]1(CO)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1,100002563.0,,0,"InChI=1S/C16H16ClNO3S/c17-12-6-8-13(9-7-12)22(20,21)15-14(16(15,18)10-19)11-4-2-1-3-5-11/h1-9,14-15,19H,10,18H2/t14-,15-,16-/m0/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_4095,salicyclic acid,"(1r,2r)-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid",O=C(O)[C@H]1C[C@H]1S(=O)(=O)c1ccc(Cl)cc1,100000338.0,,0,"InChI=1S/C10H9ClO4S/c11-6-1-3-7(4-2-6)16(14,15)9-5-8(9)10(12)13/h1-4,8-9H,5H2,(H,12,13)/t8-,9+/m0/s1",-1.0,R16|R16|R10|R10|,testing,,568,98
+B3DB_classification_4103,chlorzoxazone,"(1r,2s,3r)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carbaldehyde",O=C[C@H]1[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1,100002733.0,,1,"InChI=1S/C16H13ClO3S/c17-12-6-8-13(9-7-12)21(19,20)16-14(10-18)15(16)11-4-2-1-3-5-11/h1-10,14-16H/t14-,15-,16+/m0/s1",-1.0,R16|R10|R10|,testing,,568,98
+B3DB_classification_4104,bcnu,"[(1s,2s,3s)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropyl]methanol",O=S(=O)(c1ccc(Cl)cc1)[C@@H]1[C@H](CO)[C@H]1c1ccccc1,100002578.0,,1,"InChI=1S/C16H15ClO3S/c17-12-6-8-13(9-7-12)21(19,20)16-14(10-18)15(16)11-4-2-1-3-5-11/h1-9,14-16,18H,10H2/t14-,15-,16-/m1/s1",-1.0,R16|R10|,testing,,568,98
+B3DB_classification_5063,mepenzolate,,CCOCC1(N)C(c2ccc(OC)cc2)C1S(=O)(=O)c1ccccc1,102569326.0,,0,"InChI=1S/C19H23NO4S/c1-3-24-13-19(20)17(14-9-11-15(23-2)12-10-14)18(19)25(21,22)16-7-5-4-6-8-16/h4-12,17-18H,3,13,20H2,1-2H3",,R10|,testing,,568,98
+B3DB_classification_5065,pentobarbital,,COc1ccc(C2C(S(=O)(=O)c3ccc(Cl)cc3)C2(CN)CN)cc1,102569380.0,,1,"InChI=1S/C18H21ClN2O3S/c1-24-14-6-2-12(3-7-14)16-17(18(16,10-20)11-21)25(22,23)15-8-4-13(19)5-9-15/h2-9,16-17H,10-11,20-21H2,1H3",,R10|,testing,,568,98
+B3DB_classification_5308,anisindione,"2-(4-methoxyphenyl)indene-1,3-dione",COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,2197.0,,0,"InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3",,R14|,testing,,568,98
+B3DB_classification_3833,cefazolin,"[(1s,2s,5r)-5-methyl-2-propan-2-ylcyclohexyl] 2-[5-(furan-2-yl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate",CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1nc(-c2ccco2)oc1=O,100002617.0,,0,"InChI=1S/C18H24N2O5/c1-11(2)13-7-6-12(3)9-15(13)24-16(21)10-20-18(22)25-17(19-20)14-5-4-8-23-14/h4-5,8,11-13,15H,6-7,9-10H2,1-3H3/t12-,13+,15+/m1/s1",-1.0,R16|R10|R10|,testing,,569,1
+B3DB_classification_3835,furosemide,"(r)-(1-methylimidazol-2-yl)-[5-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-6,7-dihydro-4h-pyrazolo[1,5-a]pyrazin-2-yl]methanol",CC(C)c1nnc(N2CCn3nc([C@@H](O)c4nccn4C)cc3C2)s1,100003440.0,,0,"InChI=1S/C16H21N7OS/c1-10(2)15-18-19-16(25-15)22-6-7-23-11(9-22)8-12(20-23)13(24)14-17-4-5-21(14)3/h4-5,8,10,13,24H,6-7,9H2,1-3H3/t13-/m1/s1",-1.0,R16|R16|R10|R10|,testing,,570,1
+B3DB_classification_3836,piroxicam,1-(2-silyloxan-2-yl)ethanol,CC(O)C1([SiH3])CCCCO1,123690938.0,,0,"InChI=1S/C7H16O2Si/c1-6(8)7(10)4-2-3-5-9-7/h6,8H,2-5H2,1,10H3",-1.0,R16|R10|,testing,,571,1
+B3DB_classification_3838,rifampin,"(2,3-difluoropyridin-4-yl)-(3-methyl-3,4-dihydro-2h-quinolin-1-yl)methanone",CC1Cc2ccccc2N(C(=O)c2ccnc(F)c2F)C1,105381226.0,,0,"InChI=1S/C16H14F2N2O/c1-10-8-11-4-2-3-5-13(11)20(9-10)16(21)12-6-7-19-15(18)14(12)17/h2-7,10H,8-9H2,1H3",-1.0,R16|R10|R10|,testing,,572,1
+B3DB_classification_3839,aminophylline,2-methyl-5-[(1r)-1-propoxyethyl]aniline,CCCO[C@H](C)c1ccc(C)c(N)c1,100009433.0,,0,"InChI=1S/C12H19NO/c1-4-7-14-10(3)11-6-5-9(2)12(13)8-11/h5-6,8,10H,4,7,13H2,1-3H3/t10-/m1/s1",-1.0,R16|R10|R10|,testing,,573,1
+B3DB_classification_3842,dacarbazine,"[1-(4-bromo-2-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]hydrazine",CCCn1ncnc1CC(NN)c1ccc(Br)cc1F,105281007.0,,1,"InChI=1S/C13H17BrFN5/c1-2-5-20-13(17-8-18-20)7-12(19-16)10-4-3-9(14)6-11(10)15/h3-4,6,8,12,19H,2,5,7,16H2,1H3",-1.0,R16|R10|,testing,,574,1
+B3DB_classification_3843,prazosin,"(2s,6s)-n-[3-(n-ethylanilino)propyl]-2,6-dimethylmorpholine-4-sulfonamide",CCN(CCCNS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1)c1ccccc1,100004893.0,,0,"InChI=1S/C17H29N3O3S/c1-4-19(17-9-6-5-7-10-17)12-8-11-18-24(21,22)20-13-15(2)23-16(3)14-20/h5-7,9-10,15-16,18H,4,8,11-14H2,1-3H3/t15-,16-/m0/s1",-1.0,R16|R10|R10|,testing,,575,1
+B3DB_classification_3867,trovafloxacin,(2s)-2-(4-ethoxy-n-methylsulfonylanilino)-n-(2-ethyl-6-methylphenyl)butanamide,CCOc1ccc(N([C@@H](CC)C(=O)Nc2c(C)cccc2CC)S(C)(=O)=O)cc1,100062959.0,,1,"InChI=1S/C22H30N2O4S/c1-6-17-11-9-10-16(4)21(17)23-22(25)20(7-2)24(29(5,26)27)18-12-14-19(15-13-18)28-8-3/h9-15,20H,6-8H2,1-5H3,(H,23,25)/t20-/m0/s1",-1.0,R16|R10|,testing,,576,1
+B3DB_classification_3877,trimethoprim,"n-[(2s,3r)-1-hydroxy-3-methylpentan-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide",CC[C@@H](C)[C@@H](CO)NC(=O)CCc1nnc(-c2ccccc2)o1,100005578.0,,1,"InChI=1S/C17H23N3O3/c1-3-12(2)14(11-21)18-15(22)9-10-16-19-20-17(23-16)13-7-5-4-6-8-13/h4-8,12,14,21H,3,9-11H2,1-2H3,(H,18,22)/t12-,14-/m1/s1",-1.0,R16|R10|,testing,,577,1
+B3DB_classification_3878,methohexital,"5-(2,3-dihydro-1,4-benzodioxin-6-yl)-n-[(2s,3r)-1-hydroxy-3-methylpentan-2-yl]-1h-pyrazole-4-carboxamide",CC[C@@H](C)[C@@H](CO)NC(=O)c1cn[nH]c1-c1ccc2c(c1)OCCO2,100009034.0,,1,"InChI=1S/C18H23N3O4/c1-3-11(2)14(10-22)20-18(23)13-9-19-21-17(13)12-4-5-15-16(8-12)25-7-6-24-15/h4-5,8-9,11,14,22H,3,6-7,10H2,1-2H3,(H,19,21)(H,20,23)/t11-,14-/m1/s1",-1.0,R16|R10|,testing,,578,1
+B3DB_classification_3881,levodopa,(2r)-2-[[2-(3-chloro-4-fluoro-n-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-n-propan-2-ylbutanamide,CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O,100104778.0,,1,"InChI=1S/C23H28Cl2FN3O4S/c1-5-21(23(31)27-15(2)3)28(13-16-8-6-7-9-18(16)24)22(30)14-29(34(4,32)33)17-10-11-20(26)19(25)12-17/h6-12,15,21H,5,13-14H2,1-4H3,(H,27,31)/t21-/m1/s1",-1.0,R16|R10|,testing,,579,1
+B3DB_classification_3892,pethidine,2-[(2s)-2-ethylpiperidin-1-yl]-n-methyl-n-(pyrazin-2-ylmethyl)acetamide,CC[C@H]1CCCCN1CC(=O)N(C)Cc1cnccn1,100004058.0,,1,"InChI=1S/C15H24N4O/c1-3-14-6-4-5-9-19(14)12-15(20)18(2)11-13-10-16-7-8-17-13/h7-8,10,14H,3-6,9,11-12H2,1-2H3/t14-/m0/s1",-1.0,R16|R16|R10|R10|,testing,,580,1
+B3DB_classification_3893,tibolone,"2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-n-[[(3r)-1-pyridin-2-ylpiperidin-3-yl]methyl]acetamide",CCc1c(C)nn(CC(=O)NC[C@H]2CCCN(c3ccccn3)C2)c1C,100005470.0,,1,"InChI=1S/C20H29N5O/c1-4-18-15(2)23-25(16(18)3)14-20(26)22-12-17-8-7-11-24(13-17)19-9-5-6-10-21-19/h5-6,9-10,17H,4,7-8,11-14H2,1-3H3,(H,22,26)/t17-/m1/s1",-1.0,R16|R10|,testing,,581,1
+B3DB_classification_3894,triazolam,2-(2-ethylimidazol-1-yl)-1-[(2r)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone,CCc1nccn1CC(=O)N1CCCC[C@@H]1CCn1cccn1,100005556.0,,1,"InChI=1S/C17H25N5O/c1-2-16-18-9-13-20(16)14-17(23)22-11-4-3-6-15(22)7-12-21-10-5-8-19-21/h5,8-10,13,15H,2-4,6-7,11-12,14H2,1H3/t15-/m1/s1",-1.0,R16|R10|,testing,,582,1
+B3DB_classification_3895,haloperidol,3-(2-ethylimidazol-1-yl)-n-[(r)-(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide,CCc1nccn1CCC(=O)N[C@@H](c1ccccn1)C1CC(O)C1,100003559.0,,1,"InChI=1S/C18H24N4O2/c1-2-16-20-8-10-22(16)9-6-17(24)21-18(13-11-14(23)12-13)15-5-3-4-7-19-15/h3-5,7-8,10,13-14,18,23H,2,6,9,11-12H2,1H3,(H,21,24)/t13?,14?,18-/m1/s1",-1.0,R16|R16|R10|R10|,testing,,583,5
+B3DB_classification_4033,reserpine,n-[(s)-(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1-(4-methylphenyl)methanesulfonamide,Cc1ccc(CS(=O)(=O)N[C@H](c2ccccn2)C2CC(O)C2)cc1,100005052.0,,1,"InChI=1S/C18H22N2O3S/c1-13-5-7-14(8-6-13)12-24(22,23)20-18(15-10-16(21)11-15)17-4-2-3-9-19-17/h2-9,15-16,18,20-21H,10-12H2,1H3/t15?,16?,18-/m0/s1",-1.0,R16|R10|R10|,testing,,583,5
+B3DB_classification_4090,bromazepam,n-[(1s)-1-(3-hydroxycyclobutyl)-2-pyridin-2-ylethyl]-1h-indazole-3-carboxamide,O=C(N[C@@H](Cc1ccccn1)C1CC(O)C1)c1n[nH]c2ccccc12,100002441.0,,1,"InChI=1S/C19H20N4O2/c24-14-9-12(10-14)17(11-13-5-3-4-8-20-13)21-19(25)18-15-6-1-2-7-16(15)22-23-18/h1-8,12,14,17,24H,9-11H2,(H,21,25)(H,22,23)/t12?,14?,17-/m0/s1",-1.0,R16|R10|R10|,testing,,583,5
+B3DB_classification_4091,aminosalicylic acid,"5-cyclopropyl-n-[(r)-(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1,3-oxazole-4-carboxamide",O=C(N[C@@H](c1ccccn1)C1CC(O)C1)c1ncoc1C1CC1,100004649.0,,0,"InChI=1S/C17H19N3O3/c21-12-7-11(8-12)14(13-3-1-2-6-18-13)20-17(22)15-16(10-4-5-10)23-9-19-15/h1-3,6,9-12,14,21H,4-5,7-8H2,(H,20,22)/t11?,12?,14-/m1/s1",-1.0,R16|R10|,testing,,583,5
+B3DB_classification_4105,abacavir,1-[2-[[(s)-(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]amino]pyrimidin-4-yl]piperidin-4-ol,OC1CCN(c2ccnc(N[C@H](c3ccccn3)C3CC(O)C3)n2)CC1,100001971.0,,1,"InChI=1S/C19H25N5O2/c25-14-5-9-24(10-6-14)17-4-8-21-19(22-17)23-18(13-11-15(26)12-13)16-3-1-2-7-20-16/h1-4,7-8,13-15,18,25-26H,5-6,9-12H2,(H,21,22,23)/t13?,15?,18-/m0/s1",-1.0,R16|R10|,testing,,583,5
+B3DB_classification_3896,lidocaine,"(3s)-3-[5-[2-(azepan-1-yl)acetyl]-6,7-dihydro-4h-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-n,n-dimethylpropanamide",CN(C)C(=O)C[C@H](O)c1cc2n(n1)CCN(C(=O)CN1CCCCCC1)C2,100003676.0,,1,"InChI=1S/C19H31N5O3/c1-21(2)18(26)12-17(25)16-11-15-13-23(9-10-24(15)20-16)19(27)14-22-7-5-3-4-6-8-22/h11,17,25H,3-10,12-14H2,1-2H3/t17-/m0/s1",-1.0,R16|R16|R10|R10|,testing,,584,2
+B3DB_classification_4022,ceftazidime,"2-[2-[2-[(1r)-1-hydroxyethyl]-6,7-dihydro-4h-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-phenylcyclopent-2-en-1-one",C[C@@H](O)c1cc2n(n1)CCN(C(=O)CC1=C(c3ccccc3)CCC1=O)C2,100002650.0,,1,"InChI=1S/C21H23N3O3/c1-14(25)19-11-16-13-23(9-10-24(16)22-19)21(27)12-18-17(7-8-20(18)26)15-5-3-2-4-6-15/h2-6,11,14,25H,7-10,12-13H2,1H3/t14-/m1/s1",-1.0,R16|R10|,testing,,584,2
+B3DB_classification_3897,aciclovir,"n,n-dimethyl-1-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]-2,3-dihydroindole-5-sulfonamide",CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CSCc1ccc([N+](=O)[O-])cc1,100002022.0,,1,"InChI=1S/C19H21N3O5S2/c1-20(2)29(26,27)17-7-8-18-15(11-17)9-10-21(18)19(23)13-28-12-14-3-5-16(6-4-14)22(24)25/h3-8,11H,9-10,12-13H2,1-2H3",-1.0,R16|R10|,testing,,585,1
+B3DB_classification_3898,chlordiazepoxide,"3-[(r)-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-quinolin-3-ylmethyl]cyclobutan-1-ol",CN(C)c1nsc(N[C@@H](c2cnc3ccccc3c2)C2CC(O)C2)n1,100002712.0,,1,"InChI=1S/C18H21N5OS/c1-23(2)17-21-18(25-22-17)20-16(12-8-14(24)9-12)13-7-11-5-3-4-6-15(11)19-10-13/h3-7,10,12,14,16,24H,8-9H2,1-2H3,(H,20,21,22)/t12?,14?,16-/m1/s1",-1.0,R16|R10|R10|,testing,,586,1
+B3DB_classification_3899,flumazenil,n-methyl-n-[3-[(2s)-oxolan-2-yl]propyl]-2-pyridin-3-ylacetamide,CN(CCC[C@H]1CCCO1)C(=O)Cc1cccnc1,100003373.0,,1,"InChI=1S/C15H22N2O2/c1-17(9-3-6-14-7-4-10-19-14)15(18)11-13-5-2-8-16-12-13/h2,5,8,12,14H,3-4,6-7,9-11H2,1H3/t14-/m0/s1",-1.0,R16|R10|,testing,,587,1
+B3DB_classification_3900,nafcillin,"2-(4-chloro-n-methylsulfonylanilino)-n-methyl-n-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide",CN(Cc1nc(-c2ccccc2)no1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O,100008982.0,,0,"InChI=1S/C19H19ClN4O4S/c1-23(12-17-21-19(22-28-17)14-6-4-3-5-7-14)18(25)13-24(29(2,26)27)16-10-8-15(20)9-11-16/h3-11H,12-13H2,1-2H3",-1.0,R16|R10|,testing,,588,1
+B3DB_classification_3901,azithromycin,"n-methyl-2-[(4-nitrophenyl)methylsulfanyl]-n-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide",CN(Cc1nc(-c2cccs2)no1)C(=O)CSCc1ccc([N+](=O)[O-])cc1,100002269.0,,0,"InChI=1S/C17H16N4O4S2/c1-20(9-15-18-17(19-25-15)14-3-2-8-27-14)16(22)11-26-10-12-4-6-13(7-5-12)21(23)24/h2-8H,9-11H2,1H3",-1.0,R16|R10|,testing,,589,1
+B3DB_classification_3902,isoproterenol,"4-[(2r)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-n-(1-methylpiperidin-4-yl)benzamide",CN1CCC(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1,100003779.0,,0,"InChI=1S/C23H27N3O2S/c1-25-13-11-20(12-14-25)24-22(28)18-7-9-19(10-8-18)23-26(21(27)16-29-23)15-17-5-3-2-4-6-17/h2-10,20,23H,11-16H2,1H3,(H,24,28)/t23-/m1/s1",-1.0,R16|R10|R10|,testing,,590,2
+B3DB_classification_4086,ipratropium bromide,"4-[(2r)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-n-[3-(4-fluorophenyl)propyl]benzamide",O=C(NCCCc1ccc(F)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1,100003746.0,,0,"InChI=1S/C26H25FN2O2S/c27-23-14-8-19(9-15-23)7-4-16-28-25(31)21-10-12-22(13-11-21)26-29(24(30)18-32-26)17-20-5-2-1-3-6-20/h1-3,5-6,8-15,26H,4,7,16-18H2,(H,28,31)/t26-/m1/s1",-1.0,R16|R10|,testing,,590,2
+B3DB_classification_3903,demeclocycline,4-(4-azido-3-fluorophenoxy)-1-methylpiperidine,CN1CCC(Oc2ccc(N=[N+]=[N-])c(F)c2)CC1,151601240.0,,0,"InChI=1S/C12H15FN4O/c1-17-6-4-9(5-7-17)18-10-2-3-12(15-16-14)11(13)8-10/h2-3,8-9H,4-7H2,1H3",-1.0,R16|R10|,testing,,591,1
+B3DB_classification_3904,ethionamide,"3,5-dichloro-6-(3-chloro-2-fluorophenoxy)-n-methylpyridin-2-amine",CNc1nc(Oc2cccc(Cl)c2F)c(Cl)cc1Cl,102761171.0,,1,"InChI=1S/C12H8Cl3FN2O/c1-17-11-7(14)5-8(15)12(18-11)19-9-4-2-3-6(13)10(9)16/h2-5H,1H3,(H,17,18)",-1.0,R16|R10|,testing,,592,1
+B3DB_classification_3905,bethanechol,"methyl (3s)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3-(6-oxo-1h-2,1,3-benzothiadiazol-7-yl)propanoate",COC(=O)COc1ccc([C@H](CC(=O)OC)c2c3[nH]snc-3ccc2=O)cc1OC,136902524.0,,0,"InChI=1S/C20H20N2O7S/c1-26-16-8-11(4-7-15(16)29-10-18(25)28-3)12(9-17(24)27-2)19-14(23)6-5-13-20(19)22-30-21-13/h4-8,12,22H,9-10H2,1-3H3/t12-/m0/s1",-1.0,R16|R10|,testing,,593,4
+B3DB_classification_3906,dicyclomine,"methyl (3s)-3-[2,5-dihydroxy-4-[(1r)-3-methoxy-3-oxo-1-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate",COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cc3cccc4c3n(c2=O)CCC4)=C(O)C1=O)c1cc2cccc3c2n(c1=O)CCC3,100003042.0,,0,"InChI=1S/C38H34N2O10/c1-49-27(41)17-23(25-15-21-9-3-7-19-11-5-13-39(31(19)21)37(25)47)29-33(43)35(45)30(36(46)34(29)44)24(18-28(42)50-2)26-16-22-10-4-8-20-12-6-14-40(32(20)22)38(26)48/h3-4,7-10,15-16,23-24,43,46H,5-6,11-14,17-18H2,1-2H3/t23-,24+",-1.0,R16|R10|R10|,testing,,593,4
+B3DB_classification_3907,erythromycin,"methyl (3r)-3-[2,5-dihydroxy-4-[(1s)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-thiophen-3-ylpropanoate",COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccsc2)=C(O)C1=O)c1ccsc1,100003255.0,,0,"InChI=1S/C22H20O8S2/c1-29-15(23)7-13(11-3-5-31-9-11)17-19(25)21(27)18(22(28)20(17)26)14(8-16(24)30-2)12-4-6-32-10-12/h3-6,9-10,13-14,25,28H,7-8H2,1-2H3/t13-,14+",-1.0,R16|R10|R10|,testing,,593,4
+B3DB_classification_3915,lomustine,"methyl (3s)-3-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-3-[4-[(1s)-1-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate",COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2ccc(OC)c(OCC(N)=O)c2)=C(O)C1=O)c1ccc(OC)c(OCC(N)=O)c1,100003950.0,,1,"InChI=1S/C32H34N2O14/c1-43-19-7-5-15(9-21(19)47-13-23(33)35)17(11-25(37)45-3)27-29(39)31(41)28(32(42)30(27)40)18(12-26(38)46-4)16-6-8-20(44-2)22(10-16)48-14-24(34)36/h5-10,17-18,39,42H,11-14H2,1-4H3,(H2,33,35)(H2,34,36)/t17-,18-/m0/s1",-1.0,R16|R10|,testing,,593,4
+B3DB_classification_3928,mefenamic acid,"methyl 5-[[(2z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]furan-2-carboxylate",COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cccc(OC)c2OC)C3=O)o1,100004044.0,,0,"InChI=1S/C24H20O8/c1-27-18-6-4-5-14(23(18)28-2)11-21-22(25)17-9-7-15(12-20(17)32-21)30-13-16-8-10-19(31-16)24(26)29-3/h4-12H,13H2,1-3H3/b21-11-",-1.0,R16|R10|R10|,testing,,594,12
+B3DB_classification_3947,lorazepam,"[4-[(2e,9r)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]-2,6-dimethoxyphenyl] acetate",COc1cc(OC)c(OC)cc1/C=C1/Oc2c(ccc3c2[C@@H](c2cc(OC)c(OC(C)=O)c(OC)c2)CC(=O)O3)C1=O,100003958.0,,1,"InChI=1S/C31H28O11/c1-15(32)40-31-25(38-5)9-16(10-26(31)39-6)19-13-27(33)41-20-8-7-18-29(34)24(42-30(18)28(19)20)12-17-11-22(36-3)23(37-4)14-21(17)35-2/h7-12,14,19H,13H2,1-6H3/b24-12+/t19-/m1/s1",-1.0,R16|R16|R10|R10|,testing,,594,12
+B3DB_classification_3948,etacrynicacid,"(2e,9s)-9-(3,4,5-trimethoxyphenyl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione",COc1cc(OC)c(OC)cc1/C=C1/Oc2c(ccc3c2[C@H](c2cc(OC)c(OC)c(OC)c2)CC(=O)O3)C1=O,100003278.0,,0,"InChI=1S/C30H28O10/c1-33-20-14-22(35-3)21(34-2)11-16(20)12-23-28(32)17-7-8-19-27(29(17)40-23)18(13-26(31)39-19)15-9-24(36-4)30(38-6)25(10-15)37-5/h7-12,14,18H,13H2,1-6H3/b23-12+/t18-/m0/s1",-1.0,R16|R16|R10|R10|,testing,,594,12
+B3DB_classification_3949,ethosuximide,"(4r)-5,6,7-trimethoxy-4-naphthalen-1-yl-3,4-dihydrochromen-2-one",COc1cc2c(c(OC)c1OC)[C@@H](c1cccc3ccccc13)CC(=O)O2,100003291.0,,1,"InChI=1S/C22H20O5/c1-24-18-12-17-20(22(26-3)21(18)25-2)16(11-19(23)27-17)15-10-6-8-13-7-4-5-9-14(13)15/h4-10,12,16H,11H2,1-3H3/t16-/m1/s1",-1.0,R16|R16|R10|R10|,testing,,594,12
+B3DB_classification_3950,carteolol,"(4s)-5,6,7-trimethoxy-4-quinolin-6-yl-3,4-dihydrochromen-2-one",COc1cc2c(c(OC)c1OC)[C@H](c1ccc3ncccc3c1)CC(=O)O2,100002583.0,,1,"InChI=1S/C21H19NO5/c1-24-17-11-16-19(21(26-3)20(17)25-2)14(10-18(23)27-16)12-6-7-15-13(9-12)5-4-8-22-15/h4-9,11,14H,10H2,1-3H3/t14-/m0/s1",-1.0,R16|R10|,testing,,594,12
+B3DB_classification_3969,chlorambucil,"(2e,9s)-9-(4-methoxyphenyl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione",COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cc(OC)c(OC)cc2OC)C4=O)cc1,100002708.0,,0,"InChI=1S/C28H24O8/c1-31-17-7-5-15(6-8-17)19-13-25(29)35-20-10-9-18-27(30)24(36-28(18)26(19)20)12-16-11-22(33-3)23(34-4)14-21(16)32-2/h5-12,14,19H,13H2,1-4H3/b24-12+/t19-/m0/s1",-1.0,R16|R16|R10|R10|,testing,,594,12
+B3DB_classification_3982,mianserin,"(4r)-4-(4-methoxyphenyl)-7-methyl-3,4-dihydropyrano[3,2-c]pyran-2,5-dione",COc1ccc([C@H]2CC(=O)Oc3cc(C)oc(=O)c32)cc1,100004184.0,,1,"InChI=1S/C16H14O5/c1-9-7-13-15(16(18)20-9)12(8-14(17)21-13)10-3-5-11(19-2)6-4-10/h3-7,12H,8H2,1-2H3/t12-/m1/s1",-1.0,R16|R10|,testing,,594,12
+B3DB_classification_4001,levofloxacin,"(2z,9s)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(6-methoxy-2-oxo-1h-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione",COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cccc(OC)c3OC)C5=O)cc2c1,100004583.0,,1,"InChI=1S/C30H23NO8/c1-35-17-7-9-21-16(11-17)12-20(30(34)31-21)19-14-25(32)38-22-10-8-18-27(33)24(39-29(18)26(19)22)13-15-5-4-6-23(36-2)28(15)37-3/h4-13,19H,14H2,1-3H3,(H,31,34)/b24-13-/t19-/m1/s1",-1.0,R16|R10|,testing,,594,12
+B3DB_classification_4006,oxycodone,"(4s)-4-(7-methoxy-2-oxo-1h-quinolin-3-yl)-7-methyl-3,4-dihydropyrano[3,2-c]pyran-2,5-dione",COc1ccc2cc([C@@H]3CC(=O)Oc4cc(C)oc(=O)c43)c(=O)[nH]c2c1,100004635.0,,1,"InChI=1S/C19H15NO6/c1-9-5-15-17(19(23)25-9)12(8-16(21)26-15)13-6-10-3-4-11(24-2)7-14(10)20-18(13)22/h3-7,12H,8H2,1-2H3,(H,20,22)/t12-/m0/s1",-1.0,R16|R10|R10|,testing,,594,12
+B3DB_classification_4007,mesna,"(4r)-4-[3-methoxy-2-(2-phenylethoxy)phenyl]-7-methyl-3,4-dihydropyrano[3,2-c]pyran-2,5-dione",COc1cccc([C@H]2CC(=O)Oc3cc(C)oc(=O)c32)c1OCCc1ccccc1,100000598.0,,0,"InChI=1S/C24H22O6/c1-15-13-20-22(24(26)29-15)18(14-21(25)30-20)17-9-6-10-19(27-2)23(17)28-12-11-16-7-4-3-5-8-16/h3-10,13,18H,11-12,14H2,1-2H3/t18-/m1/s1",-1.0,R16|R10|,testing,,594,12
+B3DB_classification_4028,androsan,"(4r)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-4-(7-oxo-3,6-dihydro-2h-[1,4]dioxino[2,3-g]quinolin-8-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione",Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCCO4)CC(=O)O2,100004160.0,,0,"InChI=1S/C28H24N2O7/c1-15-10-24-26(28(34)30(15)7-6-16-2-4-18(31)5-3-16)19(13-25(32)37-24)20-11-17-12-22-23(36-9-8-35-22)14-21(17)29-27(20)33/h2-5,10-12,14,19,31H,6-9,13H2,1H3,(H,29,33)/t19-/m1/s1",-1.0,R16|R10|R10|,testing,,594,12
+B3DB_classification_4029,ranitidine,"(4r)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4-dihydropyrano[3,2-c]pyran-2,5-dione",Cc1cc2c(c(=O)o1)[C@@H](c1ccc3c(c1)OCO3)CC(=O)O2,100005039.0,,0,"InChI=1S/C16H12O6/c1-8-4-13-15(16(18)21-8)10(6-14(17)22-13)9-2-3-11-12(5-9)20-7-19-11/h2-5,10H,6-7H2,1H3/t10-/m1/s1",-1.0,R16|R10|,testing,,594,12
+B3DB_classification_3929,isoflurane,3-amino-4-chloro-n-(2-methoxyethyl)-n-[[(2s)-oxolan-2-yl]methyl]-1h-pyrazole-5-carboxamide,COCCN(C[C@@H]1CCCO1)C(=O)c1[nH]nc(N)c1Cl,100003763.0,,1,"InChI=1S/C12H19ClN4O3/c1-19-6-4-17(7-8-3-2-5-20-8)12(18)10-9(13)11(14)16-15-10/h8H,2-7H2,1H3,(H3,14,15,16)/t8-/m0/s1",-1.0,R16|R10|,testing,,595,1
+B3DB_classification_3930,benzocaine,"3-hydroxy-n-[(1s)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyridine-4-carboxamide",COCCc1noc([C@H](C)NC(=O)c2ccncc2O)n1,100002337.0,,1,"InChI=1S/C13H16N4O4/c1-8(13-16-11(17-21-13)4-6-20-2)15-12(19)9-3-5-14-7-10(9)18/h3,5,7-8,18H,4,6H2,1-2H3,(H,15,19)/t8-/m0/s1",-1.0,R16|R10|R10|,testing,,596,1
+B3DB_classification_3942,nandrolone,"(2s,3r)-1-(3-fluorophenyl)-3-methoxy-4-oxoazetidine-2-carboxylic acid",CO[C@H]1C(=O)N(c2cccc(F)c2)[C@@H]1C(=O)O,100009904.0,,0,"InChI=1S/C11H10FNO4/c1-17-9-8(11(15)16)13(10(9)14)7-4-2-3-6(12)5-7/h2-5,8-9H,1H3,(H,15,16)/t8-,9+/m0/s1",-1.0,R16|R10|R10|,testing,,597,1
+B3DB_classification_3943,minocycline,"n-(2,4-difluorophenyl)-2-[(5e)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide",COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],126275995.0,,1,"InChI=1S/C25H16F2N4O9S/c1-39-21-8-13(2-6-20(21)40-19-7-4-15(30(35)36)11-18(19)31(37)38)9-22-24(33)29(25(34)41-22)12-23(32)28-17-5-3-14(26)10-16(17)27/h2-11H,12H2,1H3,(H,28,32)/b22-9+",-1.0,R16|R10|,testing,,598,1
+B3DB_classification_3951,hydroflumethiazide,,COc1cc2c(cc1OC)CN(C(=O)CC1NC(=O)N(c3ccc(C(C)C)cc3)C1=O)CC2,122169549.0,,0,"InChI=1S/C25H29N3O5/c1-15(2)16-5-7-19(8-6-16)28-24(30)20(26-25(28)31)13-23(29)27-10-9-17-11-21(32-3)22(33-4)12-18(17)14-27/h5-8,11-12,15,20H,9-10,13-14H2,1-4H3,(H,26,31)",-1.0,R16|,testing,,599,2
+B3DB_classification_5064,hydroflumethiazide,"(5s)-5-[2-(6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl)-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione",COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1NC(=O)N(c3ccc(C(C)C)cc3)C1=O)CC2,100003647.0,,0,"InChI=1S/C25H29N3O5/c1-15(2)16-5-7-19(8-6-16)28-24(30)20(26-25(28)31)13-23(29)27-10-9-17-11-21(32-3)22(33-4)12-18(17)14-27/h5-8,11-12,15,20H,9-10,13-14H2,1-4H3,(H,26,31)/t20-/m0/s1",,R10|R10|,testing,,599,2
+B3DB_classification_3955,rescinnamine,[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-(4-methoxyphenyl)methanone,COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCN(C)CC4)c23)cc1,100005051.0,,1,"InChI=1S/C22H24N2O4/c1-23-9-11-24(12-10-23)13-17-19(25)7-8-20-21(17)18(14-28-20)22(26)15-3-5-16(27-2)6-4-15/h3-8,14,25H,9-13H2,1-2H3",-1.0,R16|R10|R10|,testing,,600,1
+B3DB_classification_3957,econazole,"4-(3,4-dihydro-1h-isoquinolin-2-ylmethyl)-n-[(4-methoxyphenyl)methyl]-n-methylbenzamide",COc1ccc(CN(C)C(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1,100003198.0,,0,"InChI=1S/C26H28N2O2/c1-27(17-20-9-13-25(30-2)14-10-20)26(29)23-11-7-21(8-12-23)18-28-16-15-22-5-3-4-6-24(22)19-28/h3-14H,15-19H2,1-2H3",-1.0,R16|R10|R10|,testing,,601,1
+B3DB_classification_3963,cetirizine,n-[(s)-(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-5-methoxy-4-oxo-1h-pyridine-2-carboxamide,COc1ccc([C@@H](NC(=O)c2cc(=O)c(OC)c[nH]2)C2CC(O)C2)cc1F,100002678.0,,0,"InChI=1S/C19H21FN2O5/c1-26-16-4-3-10(7-13(16)20)18(11-5-12(23)6-11)22-19(25)14-8-15(24)17(27-2)9-21-14/h3-4,7-9,11-12,18,23H,5-6H2,1-2H3,(H,21,24)(H,22,25)/t11?,12?,18-/m1/s1",-1.0,R16|R10|,testing,,602,6
+B3DB_classification_3964,mifepristone,"n-[(s)-(3-hydroxycyclobutyl)-(6-methoxypyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide",COc1ccc([C@@H](NC(=O)c2cc3ncccn3n2)C2CC(O)C2)cn1,100004196.0,,0,"InChI=1S/C18H19N5O3/c1-26-16-4-3-11(10-20-16)17(12-7-13(24)8-12)21-18(25)14-9-15-19-5-2-6-23(15)22-14/h2-6,9-10,12-13,17,24H,7-8H2,1H3,(H,21,25)/t12?,13?,17-/m1/s1",-1.0,R16|R10|,testing,,602,6
+B3DB_classification_3965,cefotetan,"n-[(s)-(3-hydroxycyclobutyl)-(6-methoxypyridin-3-yl)methyl]-5-methyl-1,2-oxazole-4-carboxamide",COc1ccc([C@@H](NC(=O)c2cnoc2C)C2CC(O)C2)cn1,100050614.0,,0,"InChI=1S/C16H19N3O4/c1-9-13(8-18-23-9)16(21)19-15(11-5-12(20)6-11)10-3-4-14(22-2)17-7-10/h3-4,7-8,11-12,15,20H,5-6H2,1-2H3,(H,19,21)/t11?,12?,15-/m1/s1",-1.0,R16|R10|,testing,,602,6
+B3DB_classification_3966,phencyclidine,3-[(s)-(6-methoxypyridin-3-yl)-(oxan-4-ylamino)methyl]cyclobutan-1-ol,COc1ccc([C@@H](NC2CCOCC2)C2CC(O)C2)cn1,100006468.0,,1,"InChI=1S/C16H24N2O3/c1-20-15-3-2-11(10-17-15)16(12-8-14(19)9-12)18-13-4-6-21-7-5-13/h2-3,10,12-14,16,18-19H,4-9H2,1H3/t12?,14?,16-/m1/s1",-1.0,R16|R16|R10|R10|,testing,,602,6
+B3DB_classification_3967,hydrochlorothiazide,2-[[(s)-(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]amino]pyridine-3-carboxamide,COc1ccc([C@@H](Nc2ncccc2C(N)=O)C2CC(O)C2)cc1F,100003639.0,,0,"InChI=1S/C18H20FN3O3/c1-25-15-5-4-10(9-14(15)19)16(11-7-12(23)8-11)22-18-13(17(20)24)3-2-6-21-18/h2-6,9,11-12,16,23H,7-8H2,1H3,(H2,20,24)(H,21,22)/t11?,12?,16-/m1/s1",-1.0,R16|R16|R10|R10|,testing,,602,6
+B3DB_classification_4101,meprobamate,"n-[(r)-(4-fluorophenyl)-(3-hydroxycyclobutyl)methyl]-6-oxo-4,5-dihydro-1h-pyridazine-3-carboxamide",O=C1CCC(C(=O)N[C@@H](c2ccc(F)cc2)C2CC(O)C2)=NN1,100004064.0,,1,"InChI=1S/C16H18FN3O3/c17-11-3-1-9(2-4-11)15(10-7-12(21)8-10)18-16(23)13-5-6-14(22)20-19-13/h1-4,10,12,15,21H,5-8H2,(H,18,23)(H,20,22)/t10?,12?,15-/m0/s1",-1.0,R16|R10|R10|,testing,,602,6
+B3DB_classification_4002,dopamine,"n'-(3-chloro-2-methylphenyl)-n-[[(1s)-1-hydroxy-6-methoxy-3,4-dihydro-2h-naphthalen-1-yl]methyl]oxamide",COc1ccc2c(c1)CCC[C@@]2(O)CNC(=O)C(=O)Nc1cccc(Cl)c1C,100000681.0,,0,"InChI=1S/C21H23ClN2O4/c1-13-17(22)6-3-7-18(13)24-20(26)19(25)23-12-21(27)10-4-5-14-11-15(28-2)8-9-16(14)21/h3,6-9,11,27H,4-5,10,12H2,1-2H3,(H,23,25)(H,24,26)/t21-/m1/s1",-1.0,R16|R16|R10|R10|,testing,,603,2
+B3DB_classification_4003,estrone,"n-(1,3-benzodioxol-5-ylmethyl)-n'-[[(1r)-1-hydroxy-6-methoxy-3,4-dihydro-2h-naphthalen-1-yl]methyl]oxamide",COc1ccc2c(c1)CCC[C@]2(O)CNC(=O)C(=O)NCc1ccc2c(c1)OCO2,100000698.0,,0,"InChI=1S/C22H24N2O6/c1-28-16-5-6-17-15(10-16)3-2-8-22(17,27)12-24-21(26)20(25)23-11-14-4-7-18-19(9-14)30-13-29-18/h4-7,9-10,27H,2-3,8,11-13H2,1H3,(H,23,25)(H,24,26)/t22-/m0/s1",-1.0,R16|R10|R10|,testing,,603,2
+B3DB_classification_4020,triamcinolone,n-[(2s)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1-pyrimidin-2-ylpiperidine-4-carboxamide,CSCC[C@@H](CO)NC(=O)C1CCN(c2ncccn2)CC1,100005544.0,,0,"InChI=1S/C15H24N4O2S/c1-22-10-5-13(11-20)18-14(21)12-3-8-19(9-4-12)15-16-6-2-7-17-15/h2,6-7,12-13,20H,3-5,8-11H2,1H3,(H,18,21)/t13-/m0/s1",-1.0,R16|R10|R10|,testing,,604,1
+B3DB_classification_4021,polythiazide,"(3s)-3-morpholin-4-yl-1-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)butan-1-one",C[C@@H](CC(=O)N1CCc2[nH]ncc2C1)N1CCOCC1,100004870.0,,0,"InChI=1S/C14H22N4O2/c1-11(17-4-6-20-7-5-17)8-14(19)18-3-2-13-12(10-18)9-15-16-13/h9,11H,2-8,10H2,1H3,(H,15,16)/t11-/m0/s1",-1.0,R16|R10|R10|,testing,,605,1
+B3DB_classification_4024,methane,n-[(2s)-2-(1-benzofuran-2-yl)-2-hydroxypropyl]-n'-[3-(trifluoromethyl)phenyl]oxamide,C[C@](O)(CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1cc2ccccc2o1,100000297.0,,1,"InChI=1S/C20H17F3N2O4/c1-19(28,16-9-12-5-2-3-8-15(12)29-16)11-24-17(26)18(27)25-14-7-4-6-13(10-14)20(21,22)23/h2-10,28H,11H2,1H3,(H,24,26)(H,25,27)/t19-/m0/s1",-1.0,R16|R10|,testing,,606,1
+B3DB_classification_4025,homatropine,"4-chloro-n,3-dimethyl-n-[(1s)-1-pyrimidin-4-ylethyl]benzamide",Cc1cc(C(=O)N(C)[C@@H](C)c2ccncn2)ccc1Cl,100003623.0,,0,"InChI=1S/C15H16ClN3O/c1-10-8-12(4-5-13(10)16)15(20)19(3)11(2)14-6-7-17-9-18-14/h4-9,11H,1-3H3/t11-/m0/s1",-1.0,R16|R10|R10|,testing,,607,1
+B3DB_classification_4027,phenoxymethylpenicillin,"(2r)-5-chloro-n-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2,3-dihydro-1h-indole-2-carboxamide",Cc1cc(C)n(CCNC(=O)[C@H]2Cc3cc(Cl)ccc3N2)c(=O)n1,100004730.0,,0,"InChI=1S/C17H19ClN4O2/c1-10-7-11(2)22(17(24)20-10)6-5-19-16(23)15-9-12-8-13(18)3-4-14(12)21-15/h3-4,7-8,15,21H,5-6,9H2,1-2H3,(H,19,23)/t15-/m1/s1",-1.0,R16|R10|,testing,,608,1
+B3DB_classification_4030,cortisone,"(4r,5r)-1-[2-(dimethylamino)ethyl]-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione",Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)cc1,100222786.0,,0,"InChI=1S/C23H27N5S/c1-17-9-11-18(12-10-17)27-14-6-8-20(27)22-21(19-7-4-5-13-24-19)25-23(29)28(22)16-15-26(2)3/h4-14,21-22H,15-16H2,1-3H3,(H,25,29)/t21-,22-/m0/s1",-1.0,R16|R10|R10|,testing,,609,1
+B3DB_classification_4031,oxytetracycline,n'-methanimidoyl-4-methylbenzenecarboximidamide,Cc1ccc(C(N)=NC=N)cc1,144134877.0,,0,"InChI=1S/C9H11N3/c1-7-2-4-8(5-3-7)9(11)12-6-10/h2-6H,1H3,(H3,10,11,12)",-1.0,R16|R10|R10|,testing,,610,1
+B3DB_classification_4054,didanosine,n-[(1s)-1-(5-methylpyridin-2-yl)ethyl]-2-thiophen-3-ylacetamide,Cc1ccc([C@H](C)NC(=O)Cc2ccsc2)nc1,100003043.0,,0,"InChI=1S/C14H16N2OS/c1-10-3-4-13(15-8-10)11(2)16-14(17)7-12-5-6-18-9-12/h3-6,8-9,11H,7H2,1-2H3,(H,16,17)/t11-/m0/s1",-1.0,R16|R10|,testing,,611,1
+B3DB_classification_4056,terconazole,"3-(4,5-dimethyl-1h-benzimidazol-2-yl)-n-[(2r)-1-pyrazin-2-ylpropan-2-yl]propanamide",Cc1ccc2[nH]c(CCC(=O)N[C@H](C)Cc3cnccn3)nc2c1C,100005404.0,,0,"InChI=1S/C19H23N5O/c1-12-4-5-16-19(14(12)3)24-17(23-16)6-7-18(25)22-13(2)10-15-11-20-8-9-21-15/h4-5,8-9,11,13H,6-7,10H2,1-3H3,(H,22,25)(H,23,24)/t13-/m1/s1",-1.0,R16|R10|R10|,testing,,612,1
+B3DB_classification_4065,fluoxetine,(2-amino-4-methylpyrimidin-5-yl)-[(2r)-2-(4-fluorophenyl)azetidin-1-yl]methanone,Cc1nc(N)ncc1C(=O)N1CC[C@@H]1c1ccc(F)cc1,100003386.0,,1,"InChI=1S/C15H15FN4O/c1-9-12(8-18-15(17)19-9)14(21)20-7-6-13(20)10-2-4-11(16)5-3-10/h2-5,8,13H,6-7H2,1H3,(H2,17,18,19)/t13-/m1/s1",-1.0,R16|R10|,testing,,613,1
+B3DB_classification_4066,oxazepam,"n-[(r)-(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide",Cc1ncsc1CCC(=O)N[C@@H](c1cnn(C)c1)C1CC(O)C1,100004616.0,,1,"InChI=1S/C16H22N4O2S/c1-10-14(23-9-17-10)3-4-15(22)19-16(11-5-13(21)6-11)12-7-18-20(2)8-12/h7-9,11,13,16,21H,3-6H2,1-2H3,(H,19,22)/t11?,13?,16-/m1/s1",-1.0,R16|R16|R10|R10|,testing,,614,1
+B3DB_classification_4068,indomethacin,2-cyano-n-[3-[(3r)-oxolan-3-yl]propyl]benzamide,N#Cc1ccccc1C(=O)NCCC[C@@H]1CCOC1,100003715.0,,0,"InChI=1S/C15H18N2O2/c16-10-13-5-1-2-6-14(13)15(18)17-8-3-4-12-7-9-19-11-12/h1-2,5-6,12H,3-4,7-9,11H2,(H,17,18)/t12-/m1/s1",-1.0,R16|R16|R10|R10|,testing,,615,1
+B3DB_classification_4078,thioguanine,"6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-nitropyridin-2-amine",Nc1nc(OC(C(F)(F)F)C(F)(F)F)ccc1[N+](=O)[O-],102723601.0,,0,"InChI=1S/C8H5F6N3O3/c9-7(10,11)6(8(12,13)14)20-4-2-1-3(17(18)19)5(15)16-4/h1-2,6H,(H2,15,16)",-1.0,R16|R10|R10|,testing,,616,1
+B3DB_classification_4080,atovaquone,(z)-n-(furan-2-ylmethyl)-n-[[(2s)-oxolan-2-yl]methyl]-3-quinolin-8-ylprop-2-enamide,O=C(/C=C\c1cccc2cccnc12)N(Cc1ccco1)C[C@@H]1CCCO1,100074989.0,,0,"InChI=1S/C22H22N2O3/c25-21(11-10-18-6-1-5-17-7-2-12-23-22(17)18)24(15-19-8-3-13-26-19)16-20-9-4-14-27-20/h1-3,5-8,10-13,20H,4,9,14-16H2/b11-10-/t20-/m0/s1",-1.0,R16|R10|,testing,,617,2
+B3DB_classification_4098,etoposide,3-(furan-2-yl)-n-[[(2s)-oxolan-2-yl]methyl]-n-(pyridin-2-ylmethyl)benzamide,O=C(c1cccc(-c2ccco2)c1)N(Cc1ccccn1)C[C@@H]1CCCO1,100003310.0,,0,"InChI=1S/C22H22N2O3/c25-22(18-7-3-6-17(14-18)21-10-5-13-27-21)24(16-20-9-4-12-26-20)15-19-8-1-2-11-23-19/h1-3,5-8,10-11,13-14,20H,4,9,12,15-16H2/t20-/m0/s1",-1.0,R16|R10|,testing,,617,2
+B3DB_classification_4081,thc,"n-[[(1s,2r,4s)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)propanamide",O=C(CCN1C(=O)CC2(CCCC2)C1=O)NC[C@@H]1C[C@H]2C=C[C@@H]1C2,100002978.0,,1,"InChI=1S/C19H26N2O3/c22-16(20-12-15-10-13-3-4-14(15)9-13)5-8-21-17(23)11-19(18(21)24)6-1-2-7-19/h3-4,13-15H,1-2,5-12H2,(H,20,22)/t13-,14+,15-/m0/s1",-1.0,R16|R10|R10|,testing,,618,2
+B3DB_classification_4082,mirtazapine,"n-[[(1s,2r,4r)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide",O=C(CCc1nc(-c2ccncc2)no1)NC[C@@H]1C[C@@H]2C=C[C@@H]1C2,100004205.0,,1,"InChI=1S/C18H20N4O2/c23-16(20-11-15-10-12-1-2-14(15)9-12)3-4-17-21-18(22-24-17)13-5-7-19-8-6-13/h1-2,5-8,12,14-15H,3-4,9-11H2,(H,20,23)/t12-,14-,15+/m1/s1",-1.0,R16|R10|,testing,,618,2
+B3DB_classification_4083,bacitracin,"3-[2-oxo-2-[(3r)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one",O=C(CN1CCOC1=O)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1,100065281.0,,0,"InChI=1S/C17H20N4O4S/c22-15(10-21-5-6-24-17(21)23)20-4-1-2-12(9-20)8-14-18-16(19-25-14)13-3-7-26-11-13/h3,7,11-12H,1-2,4-6,8-10H2/t12-/m1/s1",-1.0,R16|R10|,testing,,619,1
+B3DB_classification_4084,pindolol,"2-[(1r,2r,4s)-2-bicyclo[2.2.1]heptanyl]-n-[(2s)-2-hydroxy-2-phenylethyl]acetamide",O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NC[C@@H](O)c1ccccc1,100004828.0,,1,"InChI=1S/C17H23NO2/c19-16(13-4-2-1-3-5-13)11-18-17(20)10-15-9-12-6-7-14(15)8-12/h1-5,12,14-16,19H,6-11H2,(H,18,20)/t12-,14+,15+,16+/m0/s1",-1.0,R16|R10|,testing,,620,1
+B3DB_classification_4092,sulphur hexafluoride,n-(4-cyclopentyloxyphenyl)benzo[e][1]benzofuran-2-carboxamide,O=C(Nc1ccc(OC2CCCC2)cc1)c1cc2c(ccc3ccccc32)o1,100017358.0,,1,"InChI=1S/C24H21NO3/c26-24(25-17-10-12-19(13-11-17)27-18-6-2-3-7-18)23-15-21-20-8-4-1-5-16(20)9-14-22(21)28-23/h1,4-5,8-15,18H,2-3,6-7H2,(H,25,26)",-1.0,R16|R10|,testing,,621,1
+B3DB_classification_4093,norfloxacin,3-[(2s)-2-[3-[(5-fluoro-1h-indol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid,O=C(O)CC[C@@]1(CCC(=O)NCc2cc3cc(F)ccc3[nH]2)CCC(=O)N1,100004539.0,,0,"InChI=1S/C19H22FN3O4/c20-13-1-2-15-12(9-13)10-14(22-15)11-21-16(24)3-6-19(8-5-18(26)27)7-4-17(25)23-19/h1-2,9-10,22H,3-8,11H2,(H,21,24)(H,23,25)(H,26,27)/t19-/m1/s1",-1.0,R16|R10|,testing,,622,2
+B3DB_classification_4094,nortriptyline,3-[(2r)-2-[3-[(5-fluoro-1h-indol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid,O=C(O)CC[C@]1(CCC(=O)NCc2cc3cc(F)ccc3[nH]2)CCC(=O)N1,100004543.0,,1,"InChI=1S/C19H22FN3O4/c20-13-1-2-15-12(9-13)10-14(22-15)11-21-16(24)3-6-19(8-5-18(26)27)7-4-17(25)23-19/h1-2,9-10,22H,3-8,11H2,(H,21,24)(H,23,25)(H,26,27)/t19-/m0/s1",-1.0,R16|R10|R10|,testing,,622,2
+B3DB_classification_4097,amikacin,[(2s)-2-pyridin-2-ylpyrrolidin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone,O=C(c1ccc(CSc2ccccn2)cc1)N1CCC[C@H]1c1ccccn1,100002142.0,,1,"InChI=1S/C22H21N3OS/c26-22(25-15-5-7-20(25)19-6-1-3-13-23-19)18-11-9-17(10-12-18)16-27-21-8-2-4-14-24-21/h1-4,6,8-14,20H,5,7,15-16H2/t20-/m0/s1",-1.0,R16|R10|,testing,,623,1
+B3DB_classification_4099,flunitrazepam,"[2-[(s)-cyclopropyl(hydroxy)methyl]-6,7-dihydro-4h-pyrazolo[1,5-a]pyrazin-5-yl]-[3-(difluoromethoxy)phenyl]methanone",O=C(c1cccc(OC(F)F)c1)N1CCn2nc([C@@H](O)C3CC3)cc2C1,100003380.0,,1,"InChI=1S/C18H19F2N3O3/c19-18(20)26-14-3-1-2-12(8-14)17(25)22-6-7-23-13(10-22)9-15(21-23)16(24)11-4-5-11/h1-3,8-9,11,16,18,24H,4-7,10H2/t16-/m0/s1",-1.0,R16|R10|,testing,,624,1
+B3DB_classification_4102,phenazopyridine,"(10s)-10-pyridin-3-ylspiro[9,10-dihydro-3h-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione",O=C1C[C@@H](c2cccnc2)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1,100004756.0,,0,"InChI=1S/C22H21NO4/c24-17-12-22(8-2-1-3-9-22)27-21-15(17)6-7-18-20(21)16(11-19(25)26-18)14-5-4-10-23-13-14/h4-7,10,13,16H,1-3,8-9,11-12H2/t16-/m0/s1",-1.0,R16|R16|R10|R10|,testing,,625,1
+B3DB_classification_4665,sodiumamidotrizoate,,CC(=O)NC1C(I)C(NC(C)=O)C(I)C(C(=O)O)C1I,44228116.0,,0,"InChI=1S/C11H15I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h5-10H,1-2H3,(H,15,17)(H,16,18)(H,19,20)",-1.0,R28|R9|R27|R36|,testing,,626,1
+B3DB_classification_4669,1-chloro-4-propylbenzene,1-chloro-4-propylbenzene,CCCc1ccc(Cl)cc1,521435.0,,0,"InChI=1S/C9H11Cl/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3H2,1H3",-1.0,R28|,testing,,627,1
+B3DB_classification_4674,"4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile","4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile",N#Cc1ccc(N2CCC3(CCNCC3)CC2)cc1,15940810.0,,0,"InChI=1S/C16H21N3/c17-13-14-1-3-15(4-2-14)19-11-7-16(8-12-19)5-9-18-10-6-16/h1-4,18H,5-12H2",-1.0,R28|,testing,,628,1
+B3DB_classification_4678,comanic acid,4-oxopyran-2-carboxylic acid,O=C(O)c1cc(=O)cco1,12305536.0,,0,"InChI=1S/C6H4O4/c7-4-1-2-10-5(3-4)6(8)9/h1-3H,(H,8,9)",-1.0,R28|,testing,,629,1
+B3DB_classification_4837,emepronium,"4,4-diphenylbutan-2-yl-ethyl-dimethylazanium",CC[N+](C)(C)C(C)CC(c1ccccc1)c1ccccc1,34055.0,,0,"InChI=1S/C20H28N/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,5,16H2,1-4H3/q+1",,R6|R14|,testing,,630,1
+B3DB_classification_4859,ketamine,2-(2-chlorophenyl)-3-(methylamino)cyclohexan-1-one,CNC1CCCC(=O)C1c1ccccc1Cl,13566109.0,,1,"InChI=1S/C13H16ClNO/c1-15-11-7-4-8-12(16)13(11)9-5-2-3-6-10(9)14/h2-3,5-6,11,13,15H,4,7-8H2,1H3",,R6|,testing,,631,1
+B3DB_classification_4998,"2,6-dihydro-1h-pyrrolizine-3,5-dione","2,6-dihydro-1h-pyrrolizine-3,5-dione",O=C1CC=C2CCC(=O)N12,11819136.0,,1,"InChI=1S/C7H7NO2/c9-6-3-1-5-2-4-7(10)8(5)6/h1H,2-4H2",,R6|,testing,,632,1
+B3DB_classification_5056,(r)-ketorolac,"(1r)-5-benzoyl-2,3-dihydro-1h-pyrrolizine-1-carboxylic acid",O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O,181818.0,,0,"InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m1/s1",,R9|R24|R27|,testing,,633,1
+B3DB_classification_5072,piperazine citrate,piperazine,C1CNCCN1,4837.0,,0,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",,R14|R23|,testing,,634,1
+B3DB_classification_5073,rilmenidine,"n-(dicyclopropylmethyl)-4,5-dihydro-1,3-oxazol-2-amine",C1COC(NC(C2CC2)C2CC2)=N1,68712.0,,0,"InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)",,R14|,testing,,635,1
+B3DB_classification_5074,bexarotene,"4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid",C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,82146.0,,0,"InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)",,R14|R23|,testing,,636,2
+B3DB_classification_5655,tamibarotene,"4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid",CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,108143.0,,0,"InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)",,R23|,testing,,636,2
+B3DB_classification_5079,talipexole,"6-prop-2-enyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine",C=CCN1CCc2nc(N)sc2CC1,5374.0,,1,"InChI=1S/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)",,R14|R23|R37|,testing,,637,1
+B3DB_classification_5080,"2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione","2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione",CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C,4812.0,,0,"InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3",,R14|,testing,,638,2
+B3DB_classification_5118,menatetrenone,"2-methyl-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)naphthalene-1,4-dione",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O,4056.0,,0,"InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3",,R14|,testing,,638,2
+B3DB_classification_5081,epalrestat,"2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid",CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O,3235.0,,0,"InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)",,R14|,testing,,639,2
+B3DB_classification_5605,epalrestat,"2-[(5z)-5-[(e)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid",CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1,1549120.0,,0,"InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-",,R23|,testing,,639,2
+B3DB_classification_5085,iocetamic acid,"3-(n-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid",CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I,27648.0,,0,"InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)",,R14|,testing,,640,3
+B3DB_classification_5177,iopanoic acid,"2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid",CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,3735.0,,0,"InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)",,R14|R23|,testing,,640,3
+B3DB_classification_5186,tyropanoate sodium,"2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid",CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I,5611.0,,0,"InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)",,R14|,testing,,640,3
+B3DB_classification_5086,iohexol,"5-[acetyl(2,3-dihydroxypropyl)amino]-1-n,3-n-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide",CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,3730.0,,0,"InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)",,R14|,testing,,641,3
+B3DB_classification_5925,ioversol,"1-n,3-n-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide",O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I,3741.0,,0,"InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)",,R23|,testing,,641,3
+B3DB_classification_6880,schembl37920,"5-[acetyl-[(2s)-2,3-dihydroxypropyl]amino]-1-n,3-n-bis[(2s)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide",CC(=O)N(C[C@H](O)CO)c1c(I)c(C(=O)NC[C@H](O)CO)c(I)c(C(=O)NC[C@H](O)CO)c1I,57168203.0,,0,"InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)/t9-,10-,11-/m0/s1",,R27|,testing,,641,3
+B3DB_classification_5087,sulfisoxazole acetyl,"n-(4-aminophenyl)sulfonyl-n-(3,4-dimethyl-1,2-oxazol-5-yl)acetamide",CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1,6662.0,,0,"InChI=1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3",,R14|,testing,,642,1
+B3DB_classification_5088,methazolamide,"n-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide",CC(=O)N=c1sc(S(N)(=O)=O)nn1C,4100.0,,0,"InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)",,R14|R23|,testing,,643,1
+B3DB_classification_5093,triacetyl 6-azauridine,"[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate",CC(=O)OCC1OC(n2ncc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O,249187.0,,0,"InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)",,R14|,testing,,644,1
+B3DB_classification_5096,cyclofenil,[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate,CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1,2898.0,,0,"InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3",,R14|,testing,,645,1
+B3DB_classification_5097,bisacodyl,[4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,2391.0,,0,"InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3",,R14|,testing,,646,1
+B3DB_classification_5106,finasteride,"n-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide",CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C,3350.0,,0,"InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)",,R14|R23|,testing,,647,4
+B3DB_classification_5150,dutasteride,"n-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide",CC12C=CC(=O)NC1CCC1C2CCC2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC12,21874792.0,,0,"InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)",,R14|,testing,,647,4
+B3DB_classification_5660,dutasteride,,CC12CCC3C4C=CC(=O)NC4CCC3C1CCC2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F,,,0,"InChI=1S/C26H28F6N2O2/c1-24-11-10-14-15(3-8-20-16(14)4-9-22(35)33-20)17(24)6-7-19(24)23(36)34-21-12-13(25(27,28)29)2-5-18(21)26(30,31)32/h2,4-5,9,12,14-17,19-20H,3,6-8,10-11H2,1H3,(H,33,35)(H,34,36)",,R23|,testing,,647,4
+B3DB_classification_6956,zinc100298066,"(1r,3ar,3bs,5as,9as,9br,11ar)-n-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide",CC(C)(C)NC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)C=C[C@@]4(C)[C@@H]3CC[C@]21C,98092690.0,,1,"InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15+,16+,17-,18-,22+,23-/m0/s1",,R27|,testing,,647,4
+B3DB_classification_5117,probucol,"2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol",CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,4912.0,,0,"InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3",,R14|R23|,testing,,648,1
+B3DB_classification_5125,oxamniquine,"[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol",CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1,4612.0,,0,"InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3",,R14|R23|,testing,,649,2
+B3DB_classification_6986,(s)-oxamniquine,"[(2s)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol",CC(C)NC[C@@H]1CCc2cc(CO)c([N+](=O)[O-])cc2N1,28125495.0,,1,"InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3/t12-/m0/s1",,R27|,testing,,649,2
+B3DB_classification_5126,indecainide hydrochloride,9-[3-(propan-2-ylamino)propyl]fluorene-9-carboxamide,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21,52195.0,,0,"InChI=1S/C20H24N2O/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23)",,R14|,testing,,650,1
+B3DB_classification_5139,pinacidil,"1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-4-ylguanidine",CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,4826.0,,0,"InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)",,R14|R23|,testing,,651,1
+B3DB_classification_5141,bicalutamide,n-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,2375.0,,0,"InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)",,R14|R23|,testing,,652,2
+B3DB_classification_7478,(s)-bicalutamide,(2s)-n-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide,C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,441405.0,,1,"InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m1/s1",,R27|,testing,,652,2
+B3DB_classification_5142,etidronic acid,(1-hydroxy-1-phosphonoethyl)phosphonic acid,CC(O)(P(=O)(O)O)P(=O)(O)O,3305.0,,0,"InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)",,R14|R15|R23|R27|,testing,,653,2
+B3DB_classification_5950,clodronic acid,[dichloro(phosphono)methyl]phosphonic acid,O=P(O)(O)C(Cl)(Cl)P(=O)(O)O,25419.0,,0,"InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)",,R23|R27|,testing,,653,2
+B3DB_classification_5143,tetrahydrobiopterin,"2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3h-pteridin-4-one",CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1,135402045.0,,0,"InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)",,R14|R23|,testing,,654,1
+B3DB_classification_5145,tiopronin,2-(2-sulfanylpropanoylamino)acetic acid,CC(S)C(=O)NCC(=O)O,5483.0,,0,"InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)",,R14|,testing,,655,2
+B3DB_classification_5651,stepronin,2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetic acid,CC(SC(=O)c1cccs1)C(=O)NCC(=O)O,54120.0,,0,"InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)",,R23|,testing,,655,2
+B3DB_classification_5161,38194-50-2,2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid,CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1,5352.0,,0,"InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)",,R14|,testing,,656,2
+B3DB_classification_5664,sulindac,2-[(3e)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1,1548885.0,,1,"InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+",,R23|R27|,testing,,656,2
+B3DB_classification_5167,(+/-)-pirmenol,"4-(2,6-dimethylpiperidin-1-yl)-1-phenyl-1-pyridin-2-ylbutan-1-ol",CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1,4853.0,,0,"InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3",,R14|,testing,,657,1
+B3DB_classification_5170,indapamide,"4-chloro-n-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide",CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,3702.0,,0,"InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)",,R14|R15|R23|,testing,,658,1
+B3DB_classification_5174,colistin sulfate,"n-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methylheptanamide",CCC(C)CCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O,45357147.0,,0,"InChI=1S/C52H98N16O13/c1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)",,R14|,testing,,659,1
+B3DB_classification_5182,isovincamine,"methyl 15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate",CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32,5668.0,,0,"InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3",,R14|,testing,,660,2
+B3DB_classification_7742,vinpocetine,"ethyl (15s,19s)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate",CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,443955.0,,1,"InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1",,R37|,testing,,660,2
+B3DB_classification_5190,174484-81-2,n-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3h-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,54684452.0,,0,"InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3",,R14|R23|,testing,,661,1
+B3DB_classification_5191,l-valsartan,3-methyl-2-[pentanoyl-[[4-[2-(2h-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C,5650.0,,0,"InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)",,R14|R23|,testing,,662,10
+B3DB_classification_5206,olmesartan medoxomil,5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2h-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,158781.0,,0,"InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)",,R14|R23|,testing,,662,10
+B3DB_classification_5207,olmesartan medoxomil,"(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2h-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate",CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,130881.0,,0,"InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)",,R14|R23|,testing,,662,10
+B3DB_classification_5240,candesartan cilexetil,1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2h-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,2540.0,,0,"InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)",,R14|,testing,,662,10
+B3DB_classification_5491,candesartan,2-ethoxy-3-[[4-[2-(2h-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,2541.0,,0,"InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)",,R15|,testing,,662,10
+B3DB_classification_5716,fimasartan,"2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2h-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-n,n-dimethylethanethioamide",CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,9870652.0,,0,"InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32)",,R23|,testing,,662,10
+B3DB_classification_5717,forasartan,"5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2h-tetrazol-5-yl)phenyl]pyridine",CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)nc2)n1,132706.0,,0,"InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)",,R23|,testing,,662,10
+B3DB_classification_7131,,,CCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)O)cc1)=C[C@H](c1nc3ccccc3n1C)CC=2C,,,1,"InChI=1S/C33H32N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-17,19,24H,4,9,18,20H2,1-3H3,(H,38,39)/t24-/m1/s1",,R27|,testing,,662,10
+B3DB_classification_7769,irbesartan,"2-butyl-3-[[4-[2-(2h-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one",CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,3749.0,,0,"InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)",,R14|R23|R27|,testing,,662,10
+B3DB_classification_7773,telmisartan,2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,65999.0,,0,"InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)",,R14|R15|R23|R50|,testing,,662,10
+B3DB_classification_5193,orlistat,1-(3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl 2-formamido-4-methylpentanoate,CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,4599.0,,0,"InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)",,R14|R23|,testing,,663,1
+B3DB_classification_5197,ibandronate,[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,60852.0,,0,"InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)",,R14|,testing,,664,4
+B3DB_classification_5364,pamidronate,(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid,NCCC(O)(P(=O)(O)O)P(=O)(O)O,4674.0,,0,"InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)",,R14|R15|R23|R27|,testing,,664,4
+B3DB_classification_5365,alendronate sodium,(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid,NCCCC(O)(P(=O)(O)O)P(=O)(O)O,2088.0,,0,"InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)",,R14|R27|,testing,,664,4
+B3DB_classification_5708,ibandronate,hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]-oxophosphanium,CCCCCN(C)CCC(O)([P+](=O)O)P(=O)(O)O,147922056.0,,0,"InChI=1S/C9H21NO6P2/c1-3-4-5-7-10(2)8-6-9(11,17(12)13)18(14,15)16/h11H,3-8H2,1-2H3,(H2-,12,13,14,15,16)/p+1",,R23|,testing,,664,4
+B3DB_classification_5198,"pentyl [1-(3,4-dihydroxy-5-methyl-oxolan-2-yl)-5-fluoro-2-oxo-pyrimidin-4-yl]aminoformate","pentyl n-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate",CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F,400633.0,,0,"InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)",,R14|,testing,,665,3
+B3DB_classification_7098,zinc5973244,"pentyl n-[1-[(2r,3r,4s,5s)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate",CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@@H](C)[C@@H](O)[C@H]2O)cc1F,51418481.0,,1,"InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10+,11+,13+/m0/s1",,R27|,testing,,665,3
+B3DB_classification_7751,capecitabine,"pentyl n-[1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate",CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,60953.0,,1,"InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1",,R50|,testing,,665,3
+B3DB_classification_5199,halofantrine hydrochloride,"3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol",CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,37393.0,,0,"InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3",,R14|,testing,,666,1
+B3DB_classification_5201,4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid,4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]benzoic acid,CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,60879.0,,0,"InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)",,R14|,testing,,667,3
+B3DB_classification_5474,eprosartan,4-[[2-butyl-5-[(e)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,5281037.0,,0,"InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+",,R15|,testing,,667,3
+B3DB_classification_5718,eprosartan,4-[[2-butyl-5-[(z)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid,CCCCc1ncc(/C=C(/Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,6398765.0,,0,"InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12-",,R23|,testing,,667,3
+B3DB_classification_5205,104617-86-9,"6-n-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine",CCCNC1CCc2nc(N)sc2C1,4885.0,,1,"InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)",,R14|R23|,testing,,668,3
+B3DB_classification_5475,pramipexole,"(6s)-6-n-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine",CCCN[C@H]1CCc2nc(N)sc2C1,119570.0,,1,"InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1",,R15|R26|R37|,testing,,668,3
+B3DB_classification_7115,dexpramipexole,"(6r)-6-n-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine",CCCN[C@@H]1CCc2nc(N)sc2C1,59868.0,,1,"InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1",,R27|,testing,,668,3
+B3DB_classification_5209,entacapone,"(e)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-n,n-diethylprop-2-enamide",CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,5281081.0,,1,"InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+",,R14|R15|,testing,,669,1
+B3DB_classification_5211,quinacrine,"4-n-(6-chloro-2-methoxyacridin-9-yl)-1-n,1-n-diethylpentane-1,4-diamine",CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,237.0,,0,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",,R14|R23|,testing,,670,5
+B3DB_classification_5216,amodiaquine,4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,2165.0,,0,"InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)",,R14|R23|,testing,,670,5
+B3DB_classification_5730,hydroxychloroquine,2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,3652.0,,0,"InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)",,R23|,testing,,670,5
+B3DB_classification_7144,schembl3454549,"n-(7-chloroquinolin-4-yl)-n',n'-diethyl-n-methylbutane-1,4-diamine",CCN(CC)CCCCN(C)c1ccnc2cc(Cl)ccc12,19042925.0,,1,"InChI=1S/C18H26ClN3/c1-4-22(5-2)13-7-6-12-21(3)18-10-11-20-17-14-15(19)8-9-16(17)18/h8-11,14H,4-7,12-13H2,1-3H3",,R27|,testing,,670,5
+B3DB_classification_7153,,,CCN(CCO)CC[C@H](C)Nc1ccnc2cc(Cl)ccc12,,,1,"InChI=1S/C17H24ClN3O/c1-3-21(10-11-22)9-7-13(2)20-16-6-8-19-17-12-14(18)4-5-15(16)17/h4-6,8,12-13,22H,3,7,9-11H2,1-2H3,(H,19,20)/t13-/m0/s1",,R27|,testing,,670,5
+B3DB_classification_5217,nizofenone,(2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone,CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl,4514.0,,1,"InChI=1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3",,R14|R23|,testing,,671,1
+B3DB_classification_5232,etozolin,"ethyl 2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate",CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1C,6304.0,,0,"InChI=1S/C13H20N2O3S/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15/h9,13H,3-8H2,1-2H3",,R14|,testing,,672,2
+B3DB_classification_5736,etozoline,"ethyl (2z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate",CCOC(=O)/C=C1\SC(N2CCCCC2)C(=O)N1C,5743585.0,,0,"InChI=1S/C13H20N2O3S/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15/h9,13H,3-8H2,1-2H3/b10-9-",,R23|,testing,,672,2
+B3DB_classification_5235,arbidol,ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate,CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12,131411.0,,0,"InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3",,R14|R23|,testing,,673,1
+B3DB_classification_5237,2-ethoxy-4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid,2-ethoxy-4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid,CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,4547.0,,0,"InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)",,R14|R23|,testing,,674,3
+B3DB_classification_5489,repaglinide,2-ethoxy-4-[2-[[(1s)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,65981.0,,0,"InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1",,R15|,testing,,674,3
+B3DB_classification_7183,"repaglinide, (-)-",2-ethoxy-4-[2-[[(1r)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid,CCOc1cc(CC(=O)N[C@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,10479034.0,,1,"InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m1/s1",,R27|,testing,,674,3
+B3DB_classification_5245,pioglitazone,"5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione",CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,4829.0,,0,"InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)",,R14|R15|R23|,testing,,675,2
+B3DB_classification_5260,rosiglitazone,"5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione",CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,77999.0,,0,"InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)",,R14|R15|,testing,,675,2
+B3DB_classification_5250,ipodate,"3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid",CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I,5241.0,,0,"InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)",,R14|,testing,,676,1
+B3DB_classification_5258,altretamine,"2-n,2-n,4-n,4-n,6-n,6-n-hexamethyl-1,3,5-triazine-2,4,6-triamine",CN(C)c1nc(N(C)C)nc(N(C)C)n1,2123.0,,0,InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3,,R14|R15|,testing,,677,1
+B3DB_classification_5259,distigmine,(1-methylpyridin-1-ium-3-yl) n-methyl-n-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate,CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1,3116.0,,0,"InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2",,R14|,testing,,678,1
+B3DB_classification_5265,carbazochrome,"(3,6-dihydroxy-1-methyl-2,3-dihydroindol-5-yl)iminourea",CN1CC(O)c2cc(N=NC(N)=O)c(O)cc21,2557.0,,0,"InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14/h2-3,9,15-16H,4H2,1H3,(H2,11,17)",,R14|,testing,,679,1
+B3DB_classification_5278,marimastat,"n-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-n',3-dihydroxy-2-(2-methylpropyl)butanediamide",CNC(=O)C(NC(=O)C(CC(C)C)C(O)C(=O)NO)C(C)(C)C,21867770.0,,0,"InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)",,R14|R23|,testing,,680,1
+B3DB_classification_5283,clopidogrel bisulfate,"methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4h-thieno[3,2-c]pyridin-5-yl)acetate",COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1,2806.0,,0,"InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3",,R14|R23|,testing,,681,4
+B3DB_classification_5507,clopidogrel,"methyl (2s)-2-(2-chlorophenyl)-2-(6,7-dihydro-4h-thieno[3,2-c]pyridin-5-yl)acetate",COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,60606.0,,0,"InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1",,R15|,testing,,681,4
+B3DB_classification_5621,prasugrel,"[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4h-thieno[3,2-c]pyridin-2-yl] acetate",CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,6918456.0,,0,"InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3",,R23|,testing,,681,4
+B3DB_classification_7794,ticlopidine hydrochloride,"5-[(2-chlorophenyl)methyl]-6,7-dihydro-4h-thieno[3,2-c]pyridine",Clc1ccccc1CN1CCc2sccc2C1,5472.0,,0,"InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2",,R14|R15|R27|,testing,,681,4
+B3DB_classification_5285,ioflupane,methyl 8-(3-fluoropropyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate,COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCF,22896913.0,,1,"InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3",,R14|R23|,testing,,682,1
+B3DB_classification_5288,atazanavir,"methyl n-[(2s)-1-[2-[(2s,3s)-2-hydroxy-3-[[(2s)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate",COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,148192.0,,0,"InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1",,R14|,testing,,683,2
+B3DB_classification_5789,atazanavir,"methyl n-[1-[2-[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate",COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C,21696352.0,,0,"InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)",,R23|,testing,,683,2
+B3DB_classification_5289,sermion,"(10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6h-indolo[4,3-fg]quinolin-9-yl)methyl 5-bromopyridine-3-carboxylate",COC12CC(COC(=O)c3cncc(Br)c3)CN(C)C1Cc1cn(C)c3cccc2c13,4475.0,,1,"InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3",,R14|R23|,testing,,684,2
+B3DB_classification_7745,nicergoline,"[(6ar,9r,10as)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6h-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate",CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13,34040.0,,1,"InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1",,R37|,testing,,684,2
+B3DB_classification_5290,idebenone,"2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione",COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,3686.0,,1,"InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3",,R14|R23|,testing,,685,1
+B3DB_classification_5292,sirolimus,"1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone",COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C,5040.0,,0,"InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3",,R14|,testing,,686,5
+B3DB_classification_5512,sirolimus,"(1r,9s,12s,15r,16e,18r,19r,21r,23s,24e,26e,28e,30s,32s,35r)-1,18-dihydroxy-12-[(2r)-1-[(1s,3r,4r)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone",CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C,60150249.0,,0,"InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1",,R15|,testing,,686,5
+B3DB_classification_6813,sirolimus,,COC1CC(CC(C)C2CC(=O)[C@H](C)C=C(C)[C@H](O)C(OC)C(=O)C(C)CC(C)/C=C/C=C/C=C(\C)[C@@H](OC)CC3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CC[C@H]1O,,,1,"InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25?/t30?,32-,33?,34?,36-,37?,38?,39?,40-,42+,43?,44?,46+,47?,51-/m1/s1",,R26|,testing,,686,5
+B3DB_classification_6814,"everolimus, rad001",,COC1CC(CC(C)C2CC(=O)[C@H](C)C=C(C)[C@H](O)C(OC)C(=O)C(C)CC(C)/C=C/C=C/C=C(\C)[C@@H](OC)CC3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CC[C@H]1OCCO,,,1,"InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27?/t32?,34-,35?,36?,38-,39?,40?,41?,43-,44+,45?,46?,48+,49?,53-/m1/s1",,R26|,testing,,686,5
+B3DB_classification_6815,temsirolimus,,COC1CC(CC(C)C2CC(=O)[C@H](C)C=C(C)[C@H](O)C(OC)C(=O)C(C)CC(C)/C=C/C=C/C=C(\C)[C@@H](OC)CC3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CC[C@@H]1OC(=O)C(C)(CO)CO,,,1,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26?/t33?,35-,36?,37?,39-,40?,41?,42?,44+,45+,46?,47?,49+,50?,56-/m1/s1",,R26|,testing,,686,5
+B3DB_classification_5296,mycophenolic acid (unspecified stereochemistry),6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1h-2-benzofuran-5-yl)-4-methylhex-4-enoic acid,COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2,4272.0,,0,"InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)",,R14|,testing,,687,4
+B3DB_classification_5297,mycophenolate mofetil,2-morpholin-4-ylethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1h-2-benzofuran-5-yl)-4-methylhex-4-enoate,COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,4271.0,,0,"InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3",,R14|,testing,,687,4
+B3DB_classification_5513,mycophenolic acid,(e)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1h-2-benzofuran-5-yl)-4-methylhex-4-enoic acid,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,446541.0,,0,"InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+",,R15|R23|,testing,,687,4
+B3DB_classification_5799,mycophenolate mofetil,2-morpholin-4-ylethyl (e)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1h-2-benzofuran-5-yl)-4-methylhex-4-enoate,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,5281078.0,,0,"InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+",,R23|,testing,,687,4
+B3DB_classification_5300,methoxsalen,"9-methoxyfuro[3,2-g]chromen-7-one",COc1c2occc2cc2ccc(=O)oc12,4114.0,,0,"InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3",,R14|R23|,testing,,688,1
+B3DB_classification_5301,pinaverium,"4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium",COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC,40704.0,,0,"InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1",,R14|,testing,,689,1
+B3DB_classification_5302,zafirlukast,cyclopentyl n-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,5717.0,,0,"InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)",,R14|R15|R23|,testing,,690,1
+B3DB_classification_5306,encainide,4-methoxy-n-[2-(1-piperidin-1-ylpropan-2-yl)phenyl]benzamide,COc1ccc(C(=O)Nc2ccccc2C(C)CN2CCCCC2)cc1,48033.0,,0,"InChI=1S/C22H28N2O2/c1-17(16-24-14-6-3-7-15-24)20-8-4-5-9-21(20)23-22(25)18-10-12-19(26-2)13-11-18/h4-5,8-13,17H,3,6-7,14-16H2,1-2H3,(H,23,25)",,R14|,testing,,691,1
+B3DB_classification_5311,midodrine,"2-amino-n-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide",COc1ccc(OC)c(C(O)CNC(=O)CN)c1,4195.0,,0,"InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)",,R14|R23|,testing,,692,1
+B3DB_classification_5312,piritrexim,"6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine",COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1,54369.0,,0,"InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)",,R14|,testing,,693,1
+B3DB_classification_5315,amtolmetin,(2-methoxyphenyl) 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate,COc1ccccc1OC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C,65655.0,,0,"InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27)",,R14|,testing,,694,1
+B3DB_classification_5317,bosentan,4-tert-butyl-n-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,104865.0,,0,"InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)",,R14|R23|,testing,,695,1
+B3DB_classification_5319,nimesulide,n-(4-nitro-2-phenoxyphenyl)methanesulfonamide,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,4495.0,,0,"InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3",,R14|R23|,testing,,696,2
+B3DB_classification_5829,iguratimod,n-[7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide,CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1,124246.0,,0,"InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)",,R23|,testing,,696,2
+B3DB_classification_5320,treosulfan,"(2,3-dihydroxy-4-methylsulfonyloxybutyl) methanesulfonate",CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O,9296.0,,0,"InChI=1S/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3",,R14|,testing,,697,1
+B3DB_classification_5326,brequinar,6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid,Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O,57030.0,,0,"InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)",,R14|,testing,,698,1
+B3DB_classification_5334,pyrvinium,"2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-n,n,1-trimethylquinolin-1-ium-6-amine",Cc1cc(C=Cc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1,22526.0,,0,"InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1",,R14|,testing,,699,1
+B3DB_classification_5335,menadiol,"2-methylnaphthalene-1,4-diol",Cc1cc(O)c2ccccc2c1O,10209.0,,0,"InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3",,R14|,testing,,700,1
+B3DB_classification_5336,trioxsalen,"2,5,9-trimethylfuro[3,2-g]chromen-7-one",Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,5585.0,,0,"InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3",,R14|R23|,testing,,701,1
+B3DB_classification_5337,riboflavin,"7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione",Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,1072.0,,0,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)",,R14|,testing,,702,2
+B3DB_classification_7579,d-araboflavin,"7,8-dimethyl-10-[(2r,3s,4r)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione",Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)[C@H](O)CO)c2cc1C,7048775.0,,1,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12-,14+/m1/s1",,R27|,testing,,702,2
+B3DB_classification_5338,etoricoxib,5-chloro-2-(6-methylpyridin-3-yl)-3-(4-methylsulfonylphenyl)pyridine,Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,123619.0,,0,"InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3",,R14|R23|,testing,,703,2
+B3DB_classification_7580,2-(6-methyl-3-pyridyl)-3-[4-(methylsulfonyl)phenyl]-5-chloropyridine 1-oxide,5-chloro-2-(6-methylpyridin-3-yl)-3-(4-methylsulfonylphenyl)-1-oxidopyridin-1-ium,Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cc(Cl)c[n+]2[O-])cn1,102019668.0,,1,"InChI=1S/C18H15ClN2O3S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21(18)22)13-5-7-16(8-6-13)25(2,23)24/h3-11H,1-2H3",,R27|,testing,,703,2
+B3DB_classification_5339,proquazone,7-methyl-4-phenyl-1-propan-2-ylquinazolin-2-one,Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1,31508.0,,0,"InChI=1S/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3",,R14|,testing,,704,1
+B3DB_classification_5344,cicletanine,"3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-ol",Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1,54910.0,,0,"InChI=1S/C14H12ClNO2/c1-8-13(17)12-7-18-14(11(12)6-16-8)9-2-4-10(15)5-3-9/h2-6,14,17H,7H2,1H3",,R14|R23|,testing,,705,1
+B3DB_classification_5345,leflunomide,"5-methyl-n-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide",Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,3899.0,,0,"InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)",,R14|R15|R23|,testing,,706,1
+B3DB_classification_5346,chlormethiazole,"5-(2-chloroethyl)-1,3-thiazole",ClCCc1cncs1,205483.0,,1,"InChI=1S/C5H6ClNS/c6-2-1-5-3-7-4-8-5/h3-4H,1-2H2",,R14|,testing,,707,1
+B3DB_classification_5347,mitotane,"1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene",Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,4211.0,,0,"InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H",,R14|R15|R23|,testing,,708,1
+B3DB_classification_5350,azanidazole,4-[2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]pyrimidin-2-amine,Cn1c([N+](=O)[O-])cnc1C=Cc1ccnc(N)n1,72105.0,,0,"InChI=1S/C10H10N6O2/c1-15-8(13-6-9(15)16(17)18)3-2-7-4-5-12-10(11)14-7/h2-6H,1H3,(H2,11,12,14)",,R14|,testing,,709,1
+B3DB_classification_5351,azathioprine,6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7h-purine,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,2265.0,,0,"InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)",,R14|R15|R23|,testing,,710,1
+B3DB_classification_5352,perflubron,"1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane",FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br,9873.0,,0,"InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26",,R14|,testing,,711,2
+B3DB_classification_5882,perflutren,"1,1,1,2,2,3,3,3-octafluoropropane",FC(F)(F)C(F)(F)C(F)(F)F,6432.0,,0,"InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11",,R23|,testing,,711,2
+B3DB_classification_5361,phenformin,1-(diaminomethylidene)-2-(2-phenylethyl)guanidine,NC(N)=NC(N)=NCCc1ccccc1,8249.0,,0,"InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)",,R14|,testing,,712,1
+B3DB_classification_5369,cysteamine,2-aminoethanethiol,NCCS,6058.0,,0,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",,R14|R23|,testing,,713,1
+B3DB_classification_5371,dichlorphenamide,"4,5-dichlorobenzene-1,3-disulfonamide",NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,3038.0,,0,"InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)",,R14|R23|,testing,,714,1
+B3DB_classification_5376,ambroxol,"4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol",Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,2132.0,,0,"InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2",,R14|,testing,,715,2
+B3DB_classification_7780,bromhexine,"2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline",CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,2442.0,,0,"InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3",,R14|R23|R27|,testing,,715,2
+B3DB_classification_5377,bromfenac,2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid,Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1,60726.0,,0,"InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)",,R14|,testing,,716,1
+B3DB_classification_5382,tirapazamine,"1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine",Nc1n[n+]([O-])c2ccccc2[n+]1[O-],135413511.0,,0,"InChI=1S/C7H6N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4H,(H2,8,9)",,R14|,testing,,717,1
+B3DB_classification_5386,pipobroman,3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one,O=C(CCBr)N1CCN(C(=O)CCBr)CC1,4842.0,,0,InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2,,R14|R23|,testing,,718,1
+B3DB_classification_5389,rebamipide,2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1h-quinolin-4-yl)propanoic acid,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,5042.0,,0,"InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)",,R14|,testing,,719,1
+B3DB_classification_5390,flecainide acetate,"n-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide",O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,3356.0,,0,"InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)",,R14|R15|R23|,testing,,720,2
+B3DB_classification_7656,s-(+)-flecainide,"n-[[(2s)-piperidin-2-yl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide",O=C(NC[C@@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,6604414.0,,1,"InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/t11-/m0/s1",,R27|,testing,,720,2
+B3DB_classification_5391,niclosamide,5-chloro-n-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,4477.0,,0,"InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)",,R14|,testing,,721,1
+B3DB_classification_5398,edta,2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,6049.0,,0,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",,R14|R23|R27|,testing,,722,4
+B3DB_classification_5769,dtpa-bma,2-[bis[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid,CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O,60755.0,,0,"InChI=1S/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)",,R23|,testing,,722,4
+B3DB_classification_5933,gadobenate dimeglumine,2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)C(COCc1ccccc1)C(=O)O,105125.0,,0,"InChI=1S/C22H31N3O11/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)",,R23|,testing,,722,4
+B3DB_classification_5934,gadopentetate dimeglumine,2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,3053.0,,0,"InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)",,R23|,testing,,722,4
+B3DB_classification_5402,pirazolac,2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetic acid,O=C(O)Cc1nn(-c2ccc(F)cc2)cc1-c1ccc(Cl)cc1,51222.0,,0,"InChI=1S/C17H12ClFN2O2/c18-12-3-1-11(2-4-12)15-10-21(20-16(15)9-17(22)23)14-7-5-13(19)6-8-14/h1-8,10H,9H2,(H,22,23)",,R14|,testing,,723,1
+B3DB_classification_5403,bentiromide,4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid,O=C(O)c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,2329.0,,0,"InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)",,R14|,testing,,724,1
+B3DB_classification_5409,indigotindisulfonate,2-(3-hydroxy-5-sulfo-1h-indol-2-yl)-3-oxoindole-5-sulfonic acid,O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21,3705.0,,0,"InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17,19H,(H,21,22,23)(H,24,25,26)",,R14|,testing,,725,1
+B3DB_classification_5410,nitisinone,"2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione",O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],115355.0,,0,"InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2",,R14|R23|,testing,,726,1
+B3DB_classification_5411,cilostazol,"6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1h-quinolin-2-one",O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,2754.0,,0,"InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)",,R14|R23|,testing,,727,1
+B3DB_classification_5413,sorbinil,"6-fluorospiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione",O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1,5252.0,,0,"InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)",,R14|,testing,,728,1
+B3DB_classification_5419,cyclophosphamide,"n,n-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine",O=P1(N(CCCl)CCCl)NCCCO1,2907.0,,0,"InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)",,R14|R15|R23|,testing,,729,4
+B3DB_classification_5420,trofosfamide,"n,n,3-tris(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine",O=P1(N(CCCl)CCCl)OCCCN1CCCl,65702.0,,0,"InChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2",,R14|,testing,,729,4
+B3DB_classification_5555,ifosfamide,"n,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine",O=P1(NCCCl)OCCCN1CCCl,3690.0,,0,"InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)",,R15|R23|,testing,,729,4
+B3DB_classification_7695,l-trofosfamide,"(2r)-n,n,3-tris(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine",O=[P@@]1(N(CCCl)CCCl)OCCCN1CCCl,9576167.0,,1,"InChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2/t17-/m1/s1",,R27|,testing,,729,4
+B3DB_classification_5421,sucralfate,"[2,4-disulfooxy-5-(sulfooxymethyl)-5-[3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxolan-3-yl] hydrogen sulfate",O=S(=O)(O)OCC1OC(OC2(COS(=O)(=O)O)OC(OS(=O)(=O)O)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O,45489764.0,,0,"InChI=1S/C11H20O35S8/c12-47(13,14)36-1-3-4(41-49(18,19)20)5(42-50(21,22)23)6(43-51(24,25)26)9(38-3)39-11(2-37-48(15,16)17)8(45-53(30,31)32)7(44-52(27,28)29)10(40-11)46-54(33,34)35/h3-10H,1-2H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)",,R14|,testing,,730,1
+B3DB_classification_5423,isosorbide mononitrate,"(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) nitrate",O=[N+]([O-])OC1COC2C(O)COC12,2724484.0,,0,"InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2",,R14|R23|,testing,,731,8
+B3DB_classification_5556,isosorbide mononitrate,"[(3s,3ar,6r,6as)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate",O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O,27661.0,,0,"InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1",,R15|,testing,,731,8
+B3DB_classification_5557,isosorbide dinitrate,"[(3s,3as,6r,6as)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate",O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],6883.0,,0,"InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1",,R15|,testing,,731,8
+B3DB_classification_5955,isosorbide dinitrate,"(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate",O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12,3780.0,,0,"InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2",,R23|,testing,,731,8
+B3DB_classification_5959,pentopyranose,"oxane-2,3,4,5-tetrol",OC1COC(O)C(O)C1O,229.0,,0,"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2",,R23|,testing,,731,8
+B3DB_classification_5960,isosorbide,"2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol",OC1COC2C(O)COC12,99937.0,,0,"InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2",,R23|,testing,,731,8
+B3DB_classification_7693,zinc18084626,"[(3r,3as,6r,6ar)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate",O=[N+]([O-])O[C@@H]1CO[C@H]2[C@H]1OC[C@H]2O[N+](=O)[O-],13019150.0,,1,"InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4-,5-,6+/m1/s1",,R27|,testing,,731,8
+B3DB_classification_7694,isosorbid-2-nitrat,"[(3r,3ar,6s,6ar)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate",O=[N+]([O-])O[C@H]1CO[C@H]2[C@H]1OC[C@H]2O,13014024.0,,1,"InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5-,6+/m1/s1",,R27|,testing,,731,8
+B3DB_classification_5424,pentaerythritol tetranitrate,"[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate",O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],6518.0,,0,"InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2",,R14|,testing,,732,3
+B3DB_classification_5425,nitroglycerin,"1,3-dinitrooxypropan-2-yl nitrate",O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-],4510.0,,0,"InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2",,R14|R15|R23|,testing,,732,3
+B3DB_classification_5426,erythrityl,"1,3,4-trinitrooxybutan-2-yl nitrate",O=[N+]([O-])OCC(O[N+](=O)[O-])C(CO[N+](=O)[O-])O[N+](=O)[O-],23723.0,,0,"InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2",,R14|R23|,testing,,732,3
+B3DB_classification_5432,voglibose,"5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol",OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O,5677.0,,0,"InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2",,R14|R23|,testing,,733,1
+B3DB_classification_5438,bithionol,"2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfanylphenol",Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,2406.0,,0,"InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H",,R14|,testing,,734,2
+B3DB_classification_5964,hexachlorophene,"3,4,6-trichloro-2-[(3,5-dichloro-2-hydroxyphenyl)methyl]phenol",Oc1c(Cl)cc(Cl)cc1Cc1c(O)c(Cl)cc(Cl)c1Cl,20372044.0,,0,"InChI=1S/C13H7Cl5O2/c14-6-1-5(12(19)9(16)3-6)2-7-11(18)8(15)4-10(17)13(7)20/h1,3-4,19-20H,2H2",,R23|,testing,,734,2
+B3DB_classification_5443,mupirocin,"9-[(e)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[[(2s,3s)-3-[(2s,3s)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid",C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,446596.0,,0,"InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1",,R15|,testing,,735,2
+B3DB_classification_5574,schembl14616863,"9-[(e)-4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid",C/C(=C\C(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O,5353794.0,,0,"InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+",,R23|,testing,,735,2
+B3DB_classification_5449,zanamivir,"(2r,3r,4s)-3-acetamido-4-(diaminomethylideneamino)-2-[(1r,2r)-1,2,3-trihydroxypropyl]-3,4-dihydro-2h-pyran-6-carboxylic acid",CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N,60855.0,,0,"InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1",,R15|,testing,,736,4
+B3DB_classification_5608,zanamivir,"3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2h-pyran-6-carboxylic acid",CC(=O)NC1C(N=C(N)N)C=C(C(=O)O)OC1C(O)C(O)CO,5721.0,,0,"InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)",,R23|,testing,,736,4
+B3DB_classification_5699,laninamivir octanoate,"3-acetamido-4-(diaminomethylideneamino)-2-(2-hydroxy-1-methoxy-3-octanoyloxypropyl)-3,4-dihydro-2h-pyran-6-carboxylic acid",CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1NC(C)=O,20751579.0,,0,"InChI=1S/C21H36N4O8/c1-4-5-6-7-8-9-16(28)32-11-14(27)18(31-3)19-17(24-12(2)26)13(25-21(22)23)10-15(33-19)20(29)30/h10,13-14,17-19,27H,4-9,11H2,1-3H3,(H,24,26)(H,29,30)(H4,22,23,25)",,R23|,testing,,736,4
+B3DB_classification_6884,zinc299805743,"(2s,3r,4r)-3-acetamido-4-(diaminomethylideneamino)-2-[(1s,2r)-1,2,3-trihydroxypropyl]-3,4-dihydro-2h-pyran-6-carboxylic acid",CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@H]1N=C(N)N,125181146.0,,0,"InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6-,8-,9+,10+/m1/s1",,R27|,testing,,736,4
+B3DB_classification_5450,pipecuronium bromide,"[(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-17-acetyloxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate;dibromide",CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1,50192.0,,0,"InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1",,R15|,testing,,737,9
+B3DB_classification_5451,vecuronium bromide,"[(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate;bromide",CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1,39765.0,,0,"InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1",,R15|,testing,,737,9
+B3DB_classification_5452,pancuronium bromide,"[(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate;dibromide",CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1,441289.0,,0,"InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1",,R15|,testing,,737,9
+B3DB_classification_5599,"[(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl] acetate","[3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl] acetate",C=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)CC5(C)C4CCC3(C)C2OC(C)=O)CCCC1,4460698.0,,0,"InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1",,R23|,testing,,737,9
+B3DB_classification_5617,pipecuronium,"[17-acetyloxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate",CC(=O)OC1CC2CCC3C(CCC4(C)C3CC(N3CC[N+](C)(C)CC3)C4OC(C)=O)C2(C)CC1N1CC[N+](C)(C)CC1,4475098.0,,0,"InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2",,R23|,testing,,737,9
+B3DB_classification_5618,"3,17-bis(acetyloxy)-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane","[17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-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)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1N1CCCCC1,4475886.0,,0,"InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1",,R23|,testing,,737,9
+B3DB_classification_5619,bdbm86425,"[17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-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)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1[N+]1(C)CCCCC1,4675.0,,0,"InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2",,R23|,testing,,737,9
+B3DB_classification_6919,,,CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)[C@@H](N5CCCCC5)C[C@]4(C)[C@@H]3CC[C@]21C,,,0,"InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26-,27-,28-,29+,30-,31-,32-,33-,34+/m1/s1",,R27|,testing,,737,9
+B3DB_classification_6920,,,CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@@H]3CC[C@]21C,,,0,"InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27-,28-,29-,30-,31+,32-,33-,34-,35+/m1/s1",,R27|,testing,,737,9
+B3DB_classification_5461,imiquimod,"1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine",CC(C)Cn1cnc2c(N)nc3ccccc3c21,57469.0,,0,"InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)",,R15|R23|,testing,,738,1
+B3DB_classification_5462,octreotide,,CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1,383414.0,,0,"InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)",,R15|,testing,,739,1
+B3DB_classification_5463,zileuton,1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea,CC(c1cc2ccccc2s1)N(O)C(N)=O,60490.0,,0,"InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)",,R15|R23|,testing,,740,2
+B3DB_classification_7523,unii-8poy3umu73,1-[(1r)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea,C[C@H](c1cc2ccccc2s1)N(O)C(N)=O,10681296.0,,1,"InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)/t7-/m1/s1",,R27|,testing,,740,2
+B3DB_classification_5464,permethrin,"(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate",CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,40326.0,,0,"InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3",,R15|R23|,testing,,741,1
+B3DB_classification_5466,argatroban,"(2r,4r)-1-[(2s)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid",CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1,92722.0,,0,"InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1",,R15|,testing,,742,2
+B3DB_classification_5675,121785-71-5,"1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid",CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(C)CC2C(=O)O)C1,2232.0,,0,"InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)",,R23|,testing,,742,2
+B3DB_classification_5478,nedocromil,"9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid",CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,50294.0,,0,"InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)",,R15|R23|R27|,testing,,743,1
+B3DB_classification_5480,brinzolamide,"(4r)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide",CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,68844.0,,0,"InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1",,R15|,testing,,744,4
+B3DB_classification_5481,dorzolamide,"(4s,6s)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4h-thieno[2,3-b]thiopyran-2-sulfonamide",CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,5284549.0,,0,"InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1",,R15|,testing,,744,4
+B3DB_classification_5732,dorzolamide,"4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4h-thieno[2,3-b]thiopyran-2-sulfonamide",CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,3154.0,,0,"InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)",,R23|,testing,,744,4
+B3DB_classification_5734,chembl6750,"4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide",CCNC1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,3504707.0,,0,"InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)",,R23|,testing,,744,4
+B3DB_classification_5488,tazarotene,"ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate",CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1,5381.0,,0,"InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3",,R15|R23|,testing,,745,1
+B3DB_classification_5494,edrophoniumchloride,ethyl-(3-hydroxyphenyl)-dimethylazanium;chloride,CC[N+](C)(C)c1cccc(O)c1,3202.0,,0,"InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1",,R15|R23|R27|,testing,,746,1
+B3DB_classification_5496,cholestyramine,[4-[3-(4-ethylphenyl)butyl]phenyl]-trimethylazanium,CCc1ccc(C(C)CCc2ccc([N+](C)(C)C)cc2)cc1,70695641.0,,0,"InChI=1S/C21H30N/c1-6-18-9-13-20(14-10-18)17(2)7-8-19-11-15-21(16-12-19)22(3,4)5/h9-17H,6-8H2,1-5H3/q+1",,R15|,testing,,747,1
+B3DB_classification_5500,mechlorethamine,2-chloro-n-(2-chloroethyl)-n-methylethanamine,CN(CCCl)CCCl,4033.0,,0,"InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3",,R15|R23|,testing,,748,1
+B3DB_classification_5516,capsaicine,(e)-n-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,1548943.0,,0,"InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+",,R15|,testing,,749,1
+B3DB_classification_5528,mivacuriumchloride,"n-(5-bromo-3-methylpyridin-2-yl)-2,2-dimethylpropanamide",Cc1cc(Br)cnc1NC(=O)C(C)(C)C,42553022.0,,0,"InChI=1S/C11H15BrN2O/c1-7-5-8(12)6-13-9(7)14-10(15)11(2,3)4/h5-6H,1-4H3,(H,13,14,15)",,R15|,testing,,750,1
+B3DB_classification_5529,fluticasonepropionate,"2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate",Cc1cc(C(C)(C(=O)OCCOCCOCCO)c2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,18676236.0,,0,"InChI=1S/C31H46O7/c1-20-16-22(18-24(26(20)33)29(3,4)5)31(9,28(35)38-15-14-37-13-12-36-11-10-32)23-17-21(2)27(34)25(19-23)30(6,7)8/h16-19,32-34H,10-15H2,1-9H3",,R15|,testing,,751,1
+B3DB_classification_5530,ciclopirox,6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one,Cc1cc(C2CCCCC2)n(O)c(=O)c1,2749.0,,0,"InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3",,R15|,testing,,752,2
+B3DB_classification_5845,ciclopirox,,Cc1cc(O)[n+]([O-])c(C2CCCCC2)c1,2749.0,,0,"InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,14H,2-6H2,1H3",,R23|,testing,,752,2
+B3DB_classification_5531,tolterodine,2-[(1r)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,443879.0,,0,"InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1",,R15|,testing,,753,4
+B3DB_classification_5626,2-(3-(diisopropylamino)-1-phenylpropyl)-4-(hydroxymethyl)phenyl isobutyrate,[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate,CC(C)C(=O)Oc1ccc(CO)cc1C(CCN(C(C)C)C(C)C)c1ccccc1,23161409.0,,1,"InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3",,R23|,testing,,753,4
+B3DB_classification_5729,tolterodine,2-[3-[ethyl(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol,CCN(CCC(c1ccccc1)c1cc(C)ccc1O)C(C)C,20625091.0,,1,"InChI=1S/C21H29NO/c1-5-22(16(2)3)14-13-19(18-9-7-6-8-10-18)20-15-17(4)11-12-21(20)23/h6-12,15-16,19,23H,5,13-14H2,1-4H3",,R23|,testing,,753,4
+B3DB_classification_7582,tolterodine [inn],2-[(1s)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol,Cc1ccc(O)c([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,60774.0,,1,"InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m0/s1",,R27|,testing,,753,4
+B3DB_classification_5532,lopinavir,"(2s)-n-[(2s,4s,5s)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide",Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O,92727.0,,0,"InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1",,R15|R23|,testing,,754,1
+B3DB_classification_5534,tolnaftate,o-naphthalen-2-yl n-methyl-n-(3-methylphenyl)carbamothioate,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,5510.0,,0,"InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3",,R15|,testing,,755,1
+B3DB_classification_5535,pemirolast,"9-methyl-3-(2h-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one",Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12,57697.0,,0,"InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)",,R15|R23|,testing,,756,1
+B3DB_classification_5537,thiamine,"2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol",Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,1130.0,,0,"InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1",,R15|,testing,,757,1
+B3DB_classification_5538,lindane,"1,2,3,4,5,6-hexachlorocyclohexane",ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,727.0,,0,InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,,R15|R23|,testing,,758,1
+B3DB_classification_5541,lodoxamide,2-[2-chloro-5-cyano-3-(oxaloamino)anilino]-2-oxoacetic acid,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1,44564.0,,0,"InChI=1S/C11H6ClN3O6/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21)",,R15|,testing,,759,1
+B3DB_classification_5549,cidofovir,[(2s)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid,Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1,60613.0,,0,"InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1",,R15|R23|,testing,,760,1
+B3DB_classification_5554,anthralin,"1,8-dihydroxy-10h-anthracen-9-one",O=C1c2c(O)cccc2Cc2cccc(O)c21,2202.0,,0,"InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2",,R15|,testing,,761,1
+B3DB_classification_5559,fenoldopam,"9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1h-3-benzazepine-7,8-diol",Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,3341.0,,0,"InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2",,R15|R23|,testing,,762,1
+B3DB_classification_5560,zoledronicacid,"4-(4-bromophenyl)-3h-1,3-thiazole-2-thione",S=c1[nH]c(-c2ccc(Br)cc2)cs1,12474093.0,,0,"InChI=1S/C9H6BrNS2/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)",,R15|,testing,,763,1
+B3DB_classification_5575,schembl3670439,"7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(e)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione",C/C(=C\c1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1,18716117.0,,0,"InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+",,R23|,testing,,764,1
+B3DB_classification_5576,dienestrol,"4-[(2z,4z)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol",C/C=C(C(=C/C)\c1ccc(O)cc1)/c1ccc(O)cc1,5356512.0,,0,"InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3-,18-4-",,R23|,testing,,765,1
+B3DB_classification_5577,ingenol mebutate,"[5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (e)-2-methylbut-2-enoate",C/C=C(\C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C,146171122.0,,0,"InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7+",,R23|,testing,,766,1
+B3DB_classification_5578,crotamiton,(e)-n-ethyl-n-(2-methylphenyl)but-2-enamide,C/C=C/C(=O)N(CC)c1ccccc1C,688020.0,,0,"InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+",,R23|,testing,,767,1
+B3DB_classification_5579,nsc116069,"3-[(4e,7e)-nona-4,7-dienoyl]oxirane-2-carboxamide",C/C=C/C/C=C/CCC(=O)C1OC1C(N)=O,5352018.0,,0,"InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+",,R23|,testing,,768,1
+B3DB_classification_5581,vocamine,"methyl 17-ethyl-6-[(15e)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate",C/C=C1/CN(C)C2Cc3c([nH]c4ccccc34)C(c3cc4[nH]c5c(c4cc3OC)CCN3CC4CC(CC)C3C5(C(=O)OC)C4)CC1C2C(=O)OC,5371246.0,,0,"InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-",,R23|,testing,,769,1
+B3DB_classification_5582,perhexiline,"2-(2,2-dicyclohexylethyl)piperidine",C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,4746.0,,0,"InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2",,R23|,testing,,770,1
+B3DB_classification_5588,arglabin,"3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one",C=C1C(=O)OC2C1CCC1(C)OC13CC=C(C)C23,538561.0,,0,"InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3",,R23|,testing,,771,1
+B3DB_classification_5594,eribulin,"(1s,3s,6s,9s,12s,14r,16r,18s,20r,21r,22s,29s,31r,32s,33r,35r,36s)-20-[(2s)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one",C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C,73425383.0,,0,"InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25?,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1",,R23|,testing,,772,1
+B3DB_classification_5595,224452-66-8,"(4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)sulfanyl]acetate",C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,73046449.0,,0,"InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3",,R23|,testing,,773,1
+B3DB_classification_5600,verteporfin,"3-[14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,13,15,17,19,21-undecaen-5-yl]propanoic acid",C=Cc1c2[nH]c(c1C)C=C1N=C(C=c3[nH]c(c(CCC(=O)O)c3C)=Cc3[nH]c(c(C)c3CCC(=O)OC)C2)C2(C)C1=CC=C(C(=O)OC)C2C(=O)OC,139031006.0,,0,"InChI=1S/C41H44N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)24(11-14-36(46)47)32(44-30)18-33-25(12-15-37(48)51-6)21(3)28(43-33)16-31(23)42-29/h9-10,13,17-19,38,42-44H,1,11-12,14-16H2,2-8H3,(H,46,47)",,R23|,testing,,774,1
+B3DB_classification_5601,acalabrutinib,"4-[8-amino-3-[(2s)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-n-pyridin-2-ylbenzamide",CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,71226662.0,,0,"InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1",,R23|,testing,,775,1
+B3DB_classification_5602,iloprost phenacyl ester,"phenacyl (5z)-5-[5-hydroxy-4-[(e)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]pentanoate",CC#CCC(C)C(O)/C=C/C1C(O)CC2C/C(=C/CCCC(=O)OCC(=O)c3ccccc3)CC21,6443959.0,,0,"InChI=1S/C30H38O5/c1-3-4-10-21(2)27(31)16-15-25-26-18-22(17-24(26)19-28(25)32)11-8-9-14-30(34)35-20-29(33)23-12-6-5-7-13-23/h5-7,11-13,15-16,21,24-28,31-32H,8-10,14,17-20H2,1-2H3/b16-15+,22-11-",,R23|,testing,,776,1
+B3DB_classification_5603,"8-(3-aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1h-purine-2,6(3h,7h)-dione","8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione",CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,57389748.0,,0,"InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3",,R23|,testing,,777,2
+B3DB_classification_5878,1108732-05-3,"2-[[6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile",Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O,11163584.0,,0,"InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3",,R23|,testing,,777,2
+B3DB_classification_5606,deferoxamine,n-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-n'-(5-aminopentyl)-n'-hydroxybutanediamide,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,2973.0,,0,"InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)",,R23|,testing,,778,1
+B3DB_classification_5611,trametinib,"n-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide",CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1,11707110.0,,0,"InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)",,R23|,testing,,779,1
+B3DB_classification_5622,394730-60-0,"n-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide",CC(C)(C)NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C,23594367.0,,0,"InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)",,R23|,testing,,780,1
+B3DB_classification_5624,ivacaftor,"n-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1h-quinoline-3-carboxamide",CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O,16220172.0,,0,"InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)",,R23|,testing,,781,1
+B3DB_classification_5627,ibudilast,"2-methyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one",CC(C)C(=O)c1c(C(C)C)nn2ccccc12,3671.0,,0,"InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3",,R23|,testing,,782,1
+B3DB_classification_5628,carfilzomib,4-methyl-n-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide,CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1,73005958.0,,0,"InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)",,R23|,testing,,783,1
+B3DB_classification_5630,sobuzoxane,"[4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate",CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O,5233.0,,0,"InChI=1S/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3",,R23|,testing,,784,1
+B3DB_classification_5631,selexipag,"2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]-n-methylsulfonylacetamide",CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,9913767.0,,0,"InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)",,R23|,testing,,785,1
+B3DB_classification_5633,sofosbuvir,"propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate",CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1,91302628.0,,0,"InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)",,R23|,testing,,786,1
+B3DB_classification_5634,209860-87-7,"propan-2-yl (e)-7-[2-[(e)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate",CC(C)OC(=O)CCC/C=C/CC1C(O)CC(O)C1/C=C/C(F)(F)COc1ccccc1,6433101.0,,0,"InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3+,15-14+",,R23|,testing,,787,3
+B3DB_classification_5635,schembl2177081,"propan-2-yl (e)-7-[3,5-dihydroxy-2-[(e)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate",CC(C)OC(=O)CCC/C=C/CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(C(F)(F)F)c1,21881150.0,,0,"InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3+,13-12+",,R23|,testing,,787,3
+B3DB_classification_5636,15(s)-latanoprost,"propan-2-yl (e)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate",CC(C)OC(=O)CCC/C=C/CC1C(O)CC(O)C1CCC(O)CCc1ccccc1,5353710.0,,0,"InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3+",,R23|,testing,,787,3
+B3DB_classification_5637,isoflurophate,2-[fluoro(propan-2-yloxy)phosphoryl]oxypropane,CC(C)OP(=O)(F)OC(C)C,5936.0,,0,"InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3",,R23|,testing,,788,1
+B3DB_classification_5639,ecabet,"1,4a-dimethyl-7-propan-2-yl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid",CC(C)c1cc2c(cc1S(=O)(=O)O)C1(C)CCCC(C)(C(=O)O)C1CC2,495574.0,,0,"InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)",,R23|,testing,,789,1
+B3DB_classification_5640,amlexanox,"2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid",CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,2161.0,,0,"InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)",,R23|,testing,,790,1
+B3DB_classification_5646,silodosin,"1-(3-hydroxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide",CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F,9891967.0,,0,"InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)",,R23|,testing,,791,1
+B3DB_classification_5649,aprepitant,"3-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one",CC(OC1OCCN(Cc2n[nH]c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,135761774.0,,1,"InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)",,R23|,testing,,792,2
+B3DB_classification_7732,aprepitant,"3-[[(2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one",C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,135413536.0,,1,"InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1",,R34|R37|,testing,,792,2
+B3DB_classification_5650,crizotinib,"3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine",CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,11597571.0,,0,"InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)",,R23|,testing,,793,1
+B3DB_classification_5652,84494-70-2,"ethyl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate",CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC,5353613.0,,0,"InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5+,9-8+,12-11+,15-14+,18-17+",,R23|,testing,,794,1
+B3DB_classification_5654,78852-98-9,"(e)-7-(2-amino-2-carboxyethyl)sulfanyl-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid",CC1(C)CC1C(=O)N/C(=C/CCCCSCC(N)C(=O)O)C(=O)O,6120851.0,,0,"InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6+",,R23|,testing,,795,1
+B3DB_classification_5656,cycloguanil,"1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine",CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,9049.0,,0,"InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)",,R23|,testing,,796,1
+B3DB_classification_5665,menadione,"2-methylnaphthalene-1,4-dione",CC1=CC(=O)c2ccccc2C1=O,4055.0,,0,"InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3",,R23|,testing,,797,1
+B3DB_classification_5668,levosimendan,"2-[[4-(4-methyl-6-oxo-4,5-dihydro-1h-pyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile",CC1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,60867.0,,0,"InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)",,R23|,testing,,798,2
+B3DB_classification_7525,zinc4689,"2-[[4-[(4s)-4-methyl-6-oxo-4,5-dihydro-1h-pyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile",C[C@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,9900337.0,,1,"InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m0/s1",,R27|,testing,,798,2
+B3DB_classification_5672,menthol,5-methyl-2-propan-2-ylcyclohexan-1-ol,CC1CCC(C(C)C)C(O)C1,1254.0,,0,"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3",,R23|,testing,,799,1
+B3DB_classification_5678,cevimeline,"2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]",CC1OC2(CS1)CN1CCC2CC1,2684.0,,0,"InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3",,R23|,testing,,800,1
+B3DB_classification_5679,ramelteon,"n-[2-(2,6,7,8-tetrahydro-1h-cyclopenta[e][1]benzofuran-8-yl)ethyl]propanamide",CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,9881626.0,,1,"InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)",,R23|R37|,testing,,801,2
+B3DB_classification_6799,ramelteon,"n-[2-[(8s)-2,6,7,8-tetrahydro-1h-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide",CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,208902.0,,1,"InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1",,R26|R34|,testing,,801,2
+B3DB_classification_5681,clinofibrate,2-[4-[1-[4-(2-carboxybutan-2-yloxy)phenyl]cyclohexyl]phenoxy]-2-methylbutanoic acid,CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,2787.0,,0,"InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32)",,R23|,testing,,802,1
+B3DB_classification_5682,cinalukast,"4-[3-[(e)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid",CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O,6436135.0,,0,"InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+",,R23|,testing,,803,1
+B3DB_classification_5686,pilocarpine,3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one,CCC1C(=O)OCC1Cc1cncn1C,4819.0,,0,"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3",,R23|,testing,,804,1
+B3DB_classification_5687,ajmaline,"13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol",CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O,2073.0,,0,"InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3",,R23|,testing,,805,1
+B3DB_classification_5688,spinosad,"15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione",CCC1CCCC(OC2CCC(N(C)C)C(C)O2)C(C)C(=O)C2=CC3C(C=C(C)C4CC(OC5OC(C)C(OC)C(OC)C5OC)CC43)C2CC(=O)O1,4487556.0,,0,"InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3",,R23|,testing,,806,1
+B3DB_classification_5691,telaprevir,"2-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-n-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide",CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,21889836.0,,0,"InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)",,R23|,testing,,807,1
+B3DB_classification_5695,octocrylene,"2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate",CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,22571.0,,0,"InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3",,R23|,testing,,808,1
+B3DB_classification_5697,treprostinil,"2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid",CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21,11246284.0,,0,"InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)",,R23|,testing,,809,1
+B3DB_classification_5698,monoctanoin,"1,2,3-trihydroxypropyl octanoate",CCCCCCCC(=O)OC(O)C(O)CO,49800033.0,,0,"InChI=1S/C11H22O5/c1-2-3-4-5-6-7-10(14)16-11(15)9(13)8-12/h9,11-13,15H,2-8H2,1H3",,R23|,testing,,810,1
+B3DB_classification_5700,ethanolamine oleate,,CCCCCCCC/C=C/CCCCCCC(N)(C=O)CO,,,0,"InChI=1S/C19H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(20,17-21)18-22/h9-10,17,22H,2-8,11-16,18,20H2,1H3/b10-9+",,R23|,testing,,811,1
+B3DB_classification_5707,bibr 1048,ethyl 3-[[2-[[4-(n-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate,CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,135565674.0,,0,"InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)",,R23|,testing,,812,1
+B3DB_classification_5709,tegaserod,1-[(z)-(5-methoxy-1h-indol-3-yl)methylideneamino]-2-pentylguanidine,CCCCCN=C(N)N/N=C\c1c[nH]c2ccc(OC)cc12,135409453.0,,0,"InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11-",,R23|,testing,,813,1
+B3DB_classification_5711,neticonazole,1-[(e)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,5282433.0,,0,"InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+",,R23|,testing,,814,1
+B3DB_classification_5714,schembl618214,2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid,CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,5486.0,,0,"InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)",,R23|,testing,,815,1
+B3DB_classification_5715,bremelanotide,,CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](CC2=CNC3C=CC=CC23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O,,,0,"InChI=1S/C50H70N14O10/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32/h5-9,13-15,17,26-28,33-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55)/t33?,34?,35-,36-,37-,38+,39-,40-,41-/m0/s1",,R23|,testing,,816,1
+B3DB_classification_5721,propyliodone,"propyl 2-(3,5-diiodo-4-oxopyridin-1-yl)acetate",CCCOC(=O)Cn1cc(I)c(=O)c(I)c1,4949.0,,0,"InChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3",,R23|,testing,,817,1
+B3DB_classification_5723,vemurafenib,"n-[3-[5-(4-chlorophenyl)-1h-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide",CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,42611257.0,,0,"InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)",,R23|,testing,,818,1
+B3DB_classification_5724,ticagrelor,"3-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol",CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn(C3CC(OCCO)C(O)C3O)c2n1,22052291.0,,0,"InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)",,R23|,testing,,819,1
+B3DB_classification_5725,lucanthone,1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one,CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12,10180.0,,0,"InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3",,R23|,testing,,820,1
+B3DB_classification_5728,schembl180549,"2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,4-disulfonate",CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)cc1,4695.0,,0,"InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p+1",,R23|,testing,,821,1
+B3DB_classification_5731,tropicamide,n-ethyl-3-hydroxy-2-phenyl-n-(pyridin-4-ylmethyl)propanamide,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,5593.0,,0,"InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3",,R23|,testing,,822,1
+B3DB_classification_5740,malathion,diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,4004.0,,0,"InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3",,R23|,testing,,823,1
+B3DB_classification_5741,ethyl 10-(2-iodophenyl)undecanoate,ethyl 10-(2-iodophenyl)undecanoate,CCOC(=O)CCCCCCCCC(C)c1ccccc1I,3037234.0,,0,"InChI=1S/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3",,R23|,testing,,824,1
+B3DB_classification_5742,ximelagatran,ethyl 2-[[1-cyclohexyl-2-[2-[[4-[(e)-n'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate,CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1,18670936.0,,0,"InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)",,R23|,testing,,825,1
+B3DB_classification_5747,echothiophate,2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium,CCOP(=O)(OCC)SCC[N+](C)(C)C,10548.0,,0,"InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1",,R23|,testing,,826,1
+B3DB_classification_5748,"1-(3,4-diethoxybenzyl)-6,7-diethoxy-3,4-dihydroisoquinoline","1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline",CCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCC,13492.0,,0,"InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,14-16H,5-8,11-13H2,1-4H3",,R23|,testing,,827,2
+B3DB_classification_7752,drotaverine,"(1z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2h-isoquinoline",CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC,1712095.0,,1,"InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13-",,R50|,testing,,827,2
+B3DB_classification_5749,chembl2139953,"2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol",CCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1,23560495.0,,0,"InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3",,R23|,testing,,828,2
+B3DB_classification_5750,ertugliflozin,"(1s,2s,3s,4r,5s)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol",CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1,44814423.0,,0,"InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1",,R23|,testing,,828,2
+B3DB_classification_5751,gallamine triethiodide,"2-[2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium",CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,3450.0,,0,"InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3",,R23|R27|,testing,,829,1
+B3DB_classification_5753,saprisartan,3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carboxamide,CCc1nc(C2CC2)c(C(N)=O)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1,60921.0,,0,"InChI=1S/C25H22BrF3N4O4S/c1-2-19-31-21(14-8-9-14)22(24(30)34)33(19)12-13-7-10-18-16(11-13)20(26)23(37-18)15-5-3-4-6-17(15)32-38(35,36)25(27,28)29/h3-7,10-11,14,32H,2,8-9,12H2,1H3,(H2,30,34)",,R23|,testing,,830,1
+B3DB_classification_5760,gentian violet,"[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium",CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1,3468.0,,0,"InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1",,R23|,testing,,831,1
+B3DB_classification_5761,fominoben,n-[3-chloro-2-[[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]methyl]phenyl]benzamide,CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1,3407.0,,0,"InChI=1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)",,R23|,testing,,832,1
+B3DB_classification_5767,edoxaban,"n'-(5-chloropyridin-2-yl)-n-[4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4h-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide",CN1CCc2nc(C(=O)NC3CC(C(=O)N(C)C)CCC3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1,11635624.0,,0,"InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)",,R23|,testing,,833,1
+B3DB_classification_5770,regorafenib,4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-n-methylpyridine-2-carboxamide,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1,11167602.0,,0,"InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)",,R23|,testing,,834,2
+B3DB_classification_6810,sorafenib,4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-n-methylpyridine-2-carboxamide,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,216239.0,,1,"InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)",,R26|,testing,,834,2
+B3DB_classification_5771,axitinib,n-methyl-2-[[3-[(e)-2-pyridin-2-ylethenyl]-1h-indazol-6-yl]sulfanyl]benzamide,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,6450551.0,,0,"InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+",,R23|,testing,,835,1
+B3DB_classification_5773,isometheptene,"n,6-dimethylhept-5-en-2-amine",CNC(C)CCC=C(C)C,22297.0,,1,"InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3",,R23|,testing,,836,1
+B3DB_classification_5774,mecamylamine,"n,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine",CNC1(C)C2CCC(C2)C1(C)C,4032.0,,0,"InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3",,R23|,testing,,837,1
+B3DB_classification_5788,methyl aminolevulinate,methyl 5-amino-4-oxopentanoate,COC(=O)CCC(=O)CN,157922.0,,0,"InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3",,R23|,testing,,838,1
+B3DB_classification_5790,pibrentasvir,"methyl n-[(2s,3r)-1-[(2s)-2-[6-[(2r,5r)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2s)-1-[(2s,3r)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3h-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1h-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate",COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)[C@@H](C)OC,58031952.0,,0,"InChI=1S/C57H65F5N10O8/c1-29(77-3)49(67-56(75)79-5)54(73)70-19-7-9-47(70)52-63-41-25-35(37(59)27-43(41)65-52)45-15-16-46(72(45)34-23-39(61)51(40(62)24-34)69-21-17-32(18-22-69)31-11-13-33(58)14-12-31)36-26-42-44(28-38(36)60)66-53(64-42)48-10-8-20-71(48)55(74)50(30(2)78-4)68-57(76)80-6/h11-14,23-30,32,45-50H,7-10,15-22H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t29-,30-,45-,46-,47+,48+,49+,50+/m1/s1",,R23|,testing,,839,1
+B3DB_classification_5791,nintedanib,methyl 2-hydroxy-3-[n-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-c-phenylcarbonimidoyl]-1h-indole-6-carboxylate,COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1,135423438.0,,0,"InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3",,R23|,testing,,840,1
+B3DB_classification_5793,griseofulvin,"7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione",COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,3512.0,,0,"InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3",,R23|,testing,,841,1
+B3DB_classification_5794,71963-77-4,"10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane",COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,500199.0,,0,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3",,R23|,testing,,842,1
+B3DB_classification_5796,aliskiren,"5-amino-n-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide",COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,21902176.0,,0,"InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)",,R23|,testing,,843,1
+B3DB_classification_5797,candoxatril,"4-[[1-[3-(2,3-dihydro-1h-inden-5-yloxy)-2-(2-methoxyethoxymethyl)-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid",COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2,122116.0,,0,"InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)",,R23|,testing,,844,1
+B3DB_classification_5802,tafenoquine,"4-n-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine",COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1,115358.0,,0,"InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3",,R23|,testing,,845,1
+B3DB_classification_5805,amsacrine,n-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,2179.0,,0,"InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)",,R23|,testing,,846,1
+B3DB_classification_5807,fostamatinib,"[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate",COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC,11671467.0,,0,"InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29)",,R23|,testing,,847,1
+B3DB_classification_5808,erdafitinib,"n'-(3,5-dimethoxyphenyl)-n'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-n-propan-2-ylethane-1,2-diamine",COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1,67462786.0,,0,"InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3",,R23|,testing,,848,1
+B3DB_classification_5809,tubocurarine,"10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol",COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C,1211.0,,0,"InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1",,R23|,testing,,849,3
+B3DB_classification_5820,ncgc00181151-01,"9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene",COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)C3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1C(C2)[N+](C)(C)CC3,14955.0,,0,"InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2",,R23|,testing,,849,3
+B3DB_classification_7413,ac1mmxuk,"(1s,16r)-10,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol",COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[N+](C)(C)CC2)CC[N+]1(C)C,3246130.0,,0,"InChI=1S/C38H42N2O6/c1-39(2)15-13-25-20-33(43-5)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(44-6)37(38)42)14-16-40(3,4)30(36)18-24-9-12-31(41)32(19-24)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30+/m0/s1",,R27|,testing,,849,3
+B3DB_classification_5811,adapalene,6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,60164.0,,0,"InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)",,R23|,testing,,850,1
+B3DB_classification_5812,apixaban,"1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide",COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,10182969.0,,0,"InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)",,R23|,testing,,851,1
+B3DB_classification_5813,vesnarinone,"6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3,4-dihydro-1h-quinolin-2-one",COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC,5663.0,,0,"InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)",,R23|,testing,,852,1
+B3DB_classification_5814,hesperetin,"5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one",COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O,3593.0,,0,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3",,R23|,testing,,853,1
+B3DB_classification_5816,schembl2624888,"1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol",COc1ccc(CCOC2CCCCC2N2CCC(O)C2)cc1OC,11188322.0,,0,"InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3",,R23|,testing,,854,1
+B3DB_classification_5817,avanafil,4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-n-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide,COc1ccc(CNc2nc(N3CCCC3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,18762634.0,,0,"InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)",,R23|,testing,,855,1
+B3DB_classification_5821,sarpogrelate,4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,5160.0,,0,"InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)",,R23|,testing,,856,1
+B3DB_classification_5822,letermovir,2-[(4s)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4h-quinazolin-4-yl]acetic acid,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1,45138674.0,,0,"InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1",,R23|,testing,,857,1
+B3DB_classification_5828,lapatinib,n-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,208908.0,,0,"InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)",,R23|,testing,,858,1
+B3DB_classification_5831,triclabendazole,"6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1h-benzimidazole",CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1,50248.0,,0,"InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)",,R23|,testing,,859,1
+B3DB_classification_5833,iopamidol,"1-n,3-n-bis(1,3-dihydroxypropan-2-yl)-5-[[(2s)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide",C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,65492.0,,0,"InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1",,R23|,testing,,860,1
+B3DB_classification_5837,hexafluronium,9h-fluoren-9-yl-[6-[9h-fluoren-9-yl(dimethyl)azaniumyl]hexyl]-dimethylazanium,C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21,3601.0,,0,"InChI=1S/C36H42N2/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3/q+2",,R23|,testing,,861,1
+B3DB_classification_5838,pentolinium,1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,5850.0,,0,"InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2",,R23|R27|,testing,,862,1
+B3DB_classification_5840,elliptinium acetate,"2,5,11-trimethyl-6h-pyrido[4,3-b]carbazol-2-ium-9-ol",Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)cc12,42723.0,,0,"InChI=1S/C18H16N2O/c1-10-15-9-20(3)7-6-13(15)11(2)18-17(10)14-8-12(21)4-5-16(14)19-18/h4-9,21H,1-3H3/p+1",,R23|,testing,,863,1
+B3DB_classification_5841,rilpivirine,"4-[[4-[4-[(e)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile",Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,6451164.0,,0,"InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+",,R23|,testing,,864,1
+B3DB_classification_5842,etravirine,"4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile",Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br,193962.0,,0,"InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)",,R23|,testing,,865,1
+B3DB_classification_5846,bopindolol,[1-(tert-butylamino)-3-[(2-methyl-1h-indol-4-yl)oxy]propan-2-yl] benzoate,Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1,44112.0,,0,"InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3",,R23|,testing,,866,1
+B3DB_classification_5847,sitaxentan,"n-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide",Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,216235.0,,0,"InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3",,R23|,testing,,867,1
+B3DB_classification_5848,eltrombopag,"3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1h-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid",Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C,135449332.0,,0,"InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,28,30H,1-3H3,(H,32,33)",,R23|,testing,,868,1
+B3DB_classification_5852,mozavaptan,"n-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide",Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1,119369.0,,0,"InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)",,R23|,testing,,869,3
+B3DB_classification_5853,tolvaptan,"n-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide",Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,216237.0,,0,"InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)",,R23|,testing,,869,3
+B3DB_classification_5865,conivaptan,"n-[4-(2-methyl-4,5-dihydro-3h-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide",Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2,151171.0,,0,"InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)",,R23|,testing,,869,3
+B3DB_classification_5855,telotristat,"(2s)-2-amino-3-[4-[2-amino-6-[(1r)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid",Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1,25025298.0,,0,"InChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18-,22+/m0/s1",,R23|,testing,,870,1
+B3DB_classification_5860,fomepizole,4-methyl-1h-pyrazole,Cc1cn[nH]c1,3406.0,,0,"InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)",,R23|,testing,,871,1
+B3DB_classification_5861,febuxostat,"2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid",Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,134018.0,,0,"InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)",,R23|,testing,,872,1
+B3DB_classification_5862,alpelisib,"(2s)-1-n-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide",Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,56649450.0,,0,"InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1",,R23|,testing,,873,1
+B3DB_classification_5869,maraviroc,"4,4-difluoro-n-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide",Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1,22570509.0,,0,"InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)",,R23|,testing,,874,1
+B3DB_classification_5871,haloprogin,"1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene",Clc1cc(Cl)c(OCC#CI)cc1Cl,3561.0,,0,"InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2",,R23|,testing,,875,1
+B3DB_classification_5872,eberconazole,"1-(4,6-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)imidazole",Clc1cc(Cl)c2c(c1)CCc1ccccc1C2n1ccnc1,72051.0,,0,"InChI=1S/C18H14Cl2N2/c19-14-9-13-6-5-12-3-1-2-4-15(12)18(17(13)16(20)10-14)22-8-7-21-11-22/h1-4,7-11,18H,5-6H2",,R23|,testing,,876,1
+B3DB_classification_5879,nifekalant,"6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione",Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,4486.0,,0,"InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3",,R23|,testing,,877,1
+B3DB_classification_5880,talazoparib,"(11s,12r)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one",Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1,135565082.0,,0,"InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1",,R23|,testing,,878,1
+B3DB_classification_5885,saxagliptin,2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile,N#CC1CC2CC2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2,58391580.0,,0,"InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2",,R23|,testing,,879,1
+B3DB_classification_5886,vildagliptin,1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile,N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,5251896.0,,0,"InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2",,R23|,testing,,880,1
+B3DB_classification_5887,941688-05-7,"3-cyclopentyl-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile",N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,17754772.0,,0,"InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)",,R23|,testing,,881,1
+B3DB_classification_5888,vilazodone,5-[4-[4-(5-cyano-1h-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,6918314.0,,1,"InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)",,R23|,testing,,882,1
+B3DB_classification_5890,debrisoquine,"3,4-dihydro-1h-isoquinoline-2-carboximidamide",N=C(N)N1CCc2ccccc2C1,2966.0,,0,"InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)",,R23|,testing,,883,1
+B3DB_classification_5891,hidroxiestilbamidina,4-[2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzenecarboximidamide,N=C(N)c1ccc(C=Cc2ccc(C(=N)N)cc2O)cc1,3654.0,,0,"InChI=1S/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9,21H,(H3,17,18)(H3,19,20)",,R23|,testing,,884,1
+B3DB_classification_5892,chlorhexidine base,2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine,NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1,2713.0,,0,"InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)",,R23|,testing,,885,1
+B3DB_classification_5894,sitagliptin,"3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one",NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,11306691.0,,0,"InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2",,R23|,testing,,886,1
+B3DB_classification_5898,oxaliplatin,"cyclohexane-1,2-diamine",NC1CCCCC1N,4610.0,,0,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2",,R23|,testing,,887,1
+B3DB_classification_5909,proflavine,"acridine-3,6-diamine",Nc1ccc2cc3ccc(N)cc3nc2c1,7099.0,,0,"InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2",,R23|,testing,,888,1
+B3DB_classification_5911,4-aminopyridine,pyridin-4-amine,Nc1ccncc1,1727.0,,1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",,R23|,testing,,889,1
+B3DB_classification_5913,(s)-mirabegron,"2-(2-amino-1,3-thiazol-4-yl)-n-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide",Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,18319735.0,,1,"InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)",,R23|,testing,,890,1
+B3DB_classification_5921,adenine,7h-purin-6-amine,Nc1ncnc2nc[nH]c12,190.0,,0,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",,R23|,testing,,891,1
+B3DB_classification_5922,selinexor,"(z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-n'-pyrazin-2-ylprop-2-enehydrazide",O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1,71481097.0,,0,"InChI=1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1-",,R23|,testing,,892,1
+B3DB_classification_5924,rac trans-lafutidine,2-(furan-2-ylmethylsulfinyl)-n-[(e)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]acetamide,O=C(C[S+]([O-])Cc1ccco1)NC/C=C/COc1cc(CN2CCCCC2)ccn1,5353705.0,,0,"InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2+",,R23|,testing,,893,1
+B3DB_classification_5926,rivaroxaban,"5-chloro-n-[[2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide",O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,6433119.0,,0,"InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)",,R23|,testing,,894,1
+B3DB_classification_5927,taurosteine,2-(thiophene-2-carbonylamino)ethanesulfonic acid,O=C(NCCS(=O)(=O)O)c1cccs1,3086612.0,,0,"InChI=1S/C7H9NO4S2/c9-7(6-2-1-4-13-6)8-3-5-14(10,11)12/h1-2,4H,3,5H2,(H,8,9)(H,10,11,12)",,R23|,testing,,895,1
+B3DB_classification_5928,roflumilast,"3-(cyclopropylmethoxy)-n-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide",O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,449193.0,,0,"InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)",,R23|,testing,,896,1
+B3DB_classification_5929,pranlukast,n-[4-oxo-2-(2h-tetrazol-5-yl)chromen-7-yl]-4-(4-phenylbutoxy)benzamide,O=C(Nc1ccc2c(=O)cc(-c3nn[nH]n3)oc2c1)c1ccc(OCCCCc2ccccc2)cc1,115100.0,,0,"InChI=1S/C27H23N5O4/c33-23-17-25(26-29-31-32-30-26)36-24-16-20(11-14-22(23)24)28-27(34)19-9-12-21(13-10-19)35-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,16-17H,4-5,8,15H2,(H,28,34)(H,29,30,31,32)",,R23|,testing,,897,1
+B3DB_classification_5930,ozagrel,(e)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,5282440.0,,0,"InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+",,R23|,testing,,898,1
+B3DB_classification_5931,mitiglinide,"4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxobutanoic acid",O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1,3047758.0,,0,"InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)",,R23|,testing,,899,1
+B3DB_classification_5935,deferasirox,"4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid",O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,214348.0,,0,"InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)",,R23|,testing,,900,1
+B3DB_classification_5943,1-(4-fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one,1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one,O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1,4979942.0,,0,"InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2",,R23|,testing,,901,1
+B3DB_classification_5946,trimethaphan,"3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one",O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1,23576.0,,0,"InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1",,R23|,testing,,902,1
+B3DB_classification_5947,gluconolactone,"3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one",O=C1OC(CO)C(O)C(O)C1O,736.0,,0,"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2",,R23|,testing,,903,1
+B3DB_classification_5949,mitoxantrone,"1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione",O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,4212.0,,0,"InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2",,R23|R27|,testing,,904,1
+B3DB_classification_5952,zoledronic acid,(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid,O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O,68740.0,,0,"InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)",,R23|,testing,,905,1
+B3DB_classification_5953,pentosan polysulfate,"[2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate",O=S(=O)(O)OC1C(O)COC(OC2COC(O)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C1OS(=O)(=O)O,22052964.0,,0,"InChI=1S/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)",,R23|,testing,,906,1
+B3DB_classification_5954,taurolidine,"4-[(1,1-dioxo-1,2,4-thiadiazinan-4-yl)methyl]-1,2,4-thiadiazinane 1,1-dioxide",O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1,29566.0,,0,"InChI=1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2",,R23|,testing,,907,1
+B3DB_classification_5961,dimercaprol,"2,3-bis(sulfanyl)propan-1-ol",OCC(S)CS,3080.0,,0,"InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2",,R23|,testing,,908,1
+B3DB_classification_5965,temoporfin,"3-[10,15,20-tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenol",Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1,60751.0,,0,"InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2",,R23|,testing,,909,1
+B3DB_classification_5967,pyrithione,1-hydroxypyridine-2-thione,On1ccccc1=S,1570.0,,0,"InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H",,R23|,testing,,910,1
+B3DB_classification_5976,,,C#[S@]1(C[C@H]2O[C@H](n3cnc4c3NC=N[C@@H]4N)[C@@H](O)[C@@H]2O)CC[C@H](N)C(=O)O1,,,1,"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)26-27)4-8-10(22)11(23)14(25-8)21-6-20-9-12(17)18-5-19-13(9)21/h1,5-8,10-12,14,22-23H,2-4,16-17H2,(H,18,19)/t7-,8+,10+,11-,12-,14-/m0/s1",,R24|,testing,,911,1
+B3DB_classification_6089,,,CC(C)/N=C1\C=C2C(=C[C@@H]1Nc1ccc(Cl)cc1)Nc1ccccc1N2c1ccc(Cl)cc1,,,0,"InChI=1S/C27H24Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,23,31-32H,1-2H3/b30-24+/t23-/m0/s1",,R24|,testing,,912,1
+B3DB_classification_6192,,,CCC1=C(C)N(N)C(c2ccc(OC)c(OC)c2)=C2C=C(OC)C(OC)=C[C@@H]21,,,1,"InChI=1S/C22H28N2O4/c1-7-15-13(2)24(23)22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,16H,7,23H2,1-6H3/t16-/m1/s1",,R24|,testing,,913,1
+B3DB_classification_6210,,,CCCCCCCCCN[C@@H]1N=CNc2[nH]ccc21,,,1,"InChI=1S/C15H26N4/c1-2-3-4-5-6-7-8-10-16-14-13-9-11-17-15(13)19-12-18-14/h9,11-12,14,16-17H,2-8,10H2,1H3,(H,18,19)/t14-/m1/s1",,R24|,testing,,914,1
+B3DB_classification_6411,,,CN1C[C@]23C=CC(O)=C[C@@]24C[C@]42CCCC[C@@H]2[C@H]1C3,,,1,"InChI=1S/C17H23NO/c1-18-11-15-7-5-12(19)8-17(15)10-16(17)6-3-2-4-13(16)14(18)9-15/h5,7-8,13-14,19H,2-4,6,9-11H2,1H3/t13-,14-,15-,16+,17-/m1/s1",,R24|,testing,,915,2
+B3DB_classification_6475,,,COC1=C[C@@]23C[C@@]24CCCC[C@H]4[C@@H]2C[C@@]3(C=C1)CN2C,,,1,"InChI=1S/C18H25NO/c1-19-12-16-8-6-13(20-2)9-18(16)11-17(18)7-4-3-5-14(17)15(19)10-16/h6,8-9,14-15H,3-5,7,10-12H2,1-2H3/t14-,15-,16-,17+,18-/m0/s1",,R24|,testing,,915,2
+B3DB_classification_6716,hydrazino alcohol,n-aminohydroxylamine,NNO,15568012.0,,1,"InChI=1S/H4N2O/c1-2-3/h2-3H,1H2",,R24|,testing,,916,1
+B3DB_classification_6725,,,N[C@H]1N[C@H](O)[C@H]2NCN(COC(CO)CO)[C@H]2N1,,,1,"InChI=1S/C9H21N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h5-9,11-13,15-17H,1-4,10H2/t6-,7+,8+,9+/m0/s1",,R24|,testing,,917,1
+B3DB_classification_6790,,,c1ccc([C@@H]2CN3CCS[C@H]3N2)cc1,,,1,"InChI=1S/C11H14N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10-12H,6-8H2/t10-,11-/m0/s1",,R24|,testing,,918,1
+B3DB_classification_6798,pazopanib,,CC1=c2ccc(N(C)c3ccnc(Cc4ccc(C)c(S(N)(=O)=O)c4)n3)cc2=NC1C,,,1,"InChI=1S/C23H25N5O2S/c1-14-5-6-17(11-21(14)31(24,29)30)12-22-25-10-9-23(27-22)28(4)18-7-8-19-15(2)16(3)26-20(19)13-18/h5-11,13,16H,12H2,1-4H3,(H2,24,29,30)",,R26|,testing,,919,1
+B3DB_classification_6801,sunitinib,"n-[2-(diethylamino)ethyl]-5-[(z)-(5-fluoro-2-oxo-1h-indol-3-ylidene)methyl]-2,4-dimethyl-1h-pyrrole-3-carboxamide",CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,5329102.0,,1,"InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-",,R26|,testing,,920,1
+B3DB_classification_6802,aee-788,"6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-n-(1-phenylethyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine",CCN1CCN(Cc2ccc(-c3cc4c(NC(C)c5ccccc5)ncnc4[nH]3)cc2)CC1,11578515.0,,1,"InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)",,R26|,testing,,921,1
+B3DB_classification_6804,cep-1347,,CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2C1C[C@](O)(C(=O)OC)C5(C)O1)CNC3=O,,,1,"InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24?,32?,33-/m0/s1",,R26|,testing,,922,1
+B3DB_classification_6806,flavopiridol,"2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one",CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1,5466794.0,,1,"InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3",,R26|,testing,,923,1
+B3DB_classification_6816,semaxanib,"(3z)-3-[(3,5-dimethyl-1h-pyrrol-2-yl)methylidene]-1h-indol-2-one",Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1,5329098.0,,1,"InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-",,R26|,testing,,924,1
+B3DB_classification_6819,hydantoin,"imidazolidine-2,4-dione",O=C1CNC(=O)N1,10006.0,,1,"InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)",,R26|,testing,,925,1
+B3DB_classification_6820,fasudil,"5-(1,4-diazepan-1-ylsulfonyl)isoquinoline",O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,3547.0,,1,"InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2",,R26|,testing,,926,1
+B3DB_classification_6821,vesamicol,2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol,OC1CCCCC1N1CCC(c2ccccc2)CC1,5662.0,,1,"InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2",,R26|,testing,,927,1
+B3DB_classification_6866,,,C=CC[N@+]12CC[C@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@]9(CC[N@@+]8(CC=C)C/C7=C\CO)c7ccccc7N(C=C([C@H](C[C@H]31)/C(=C/CO)C2)[C@@H]54)[C@@H]69,,,0,"InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13+,30-14+,33-25?,34-26?/t31-,32+,39-,40+,41-,42+,43-,44-,47-,48+/m0/s1",,R27|,testing,,928,1
+B3DB_classification_7049,,,CCC#CC[C@H](C)[C@@H](O)C#C[C@@H]1[C@H]2C/C(=C\COCC(=O)O)C[C@@H]2C[C@@H]1O,,,1,"InChI=1S/C22H30O5/c1-3-4-5-6-15(2)20(23)8-7-18-19-12-16(9-10-27-14-22(25)26)11-17(19)13-21(18)24/h9,15,17-21,23-24H,3,6,10-14H2,1-2H3,(H,25,26)/b16-9-/t15-,17+,18+,19-,20-,21-/m0/s1",,R27|,testing,,929,1
+B3DB_classification_7084,unii-w239u04yz5,2-[(3r)-3-(4-propylheptyl)morpholin-4-yl]ethanol,CCCC(CCC)CCC[C@@H]1COCCN1CCO,76961509.0,,1,"InChI=1S/C16H33NO2/c1-3-6-15(7-4-2)8-5-9-16-14-19-13-11-17(16)10-12-18/h15-16,18H,3-14H2,1-2H3/t16-/m1/s1",,R27|,testing,,930,1
+B3DB_classification_7130,prothionamide,2-propylpyridine-4-carbothioamide,CCCc1cc(C(N)=S)ccn1,666418.0,,1,"InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)",,R27|,testing,,931,1
+B3DB_classification_7146,zinc33985952,2-(diethylamino)ethyl (2r)-2-(naphthalen-2-ylmethyl)-3-[(2r)-oxolan-2-yl]propanoate,CCN(CC)CCOC(=O)[C@H](Cc1ccc2ccccc2c1)C[C@H]1CCCO1,92974239.0,,1,"InChI=1S/C24H33NO3/c1-3-25(4-2)13-15-28-24(26)22(18-23-10-7-14-27-23)17-19-11-12-20-8-5-6-9-21(20)16-19/h5-6,8-9,11-12,16,22-23H,3-4,7,10,13-15,17-18H2,1-2H3/t22-,23-/m1/s1",,R27|,testing,,932,1
+B3DB_classification_7159,,,CCN1CC[C@]23[C@@H]4C=C[C@H](O)[C@@H]2OC2=C(O)C=C[C@H](C[C@@H]41)[C@@H]23,,,1,"InChI=1S/C18H23NO3/c1-2-19-8-7-18-11-4-6-14(21)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,10-12,14-15,17,20-21H,2,7-9H2,1H3/t10-,11-,12+,14+,15+,17+,18-/m1/s1",,R27|,testing,,933,1
+B3DB_classification_7160,zinc12359050,"(3r)-1-ethyl-7-methyl-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid",CCN1C[C@@H](C(=O)O)C(=O)c2ccc(C)nc21,37029903.0,,1,"InChI=1S/C12H14N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-5,9H,3,6H2,1-2H3,(H,16,17)/t9-/m1/s1",,R27|,testing,,934,1
+B3DB_classification_7181,dsstox_cid_28699,(2r)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid,CCO[C@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,57823090.0,,1,"InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m1/s1",,R27|,testing,,935,1
+B3DB_classification_7246,piroximone,"4-ethyl-5-(pyridine-4-carbonyl)-1,3-dihydroimidazol-2-one",CCc1[nH]c(=O)[nH]c1C(=O)c1ccncc1,55263.0,,1,"InChI=1S/C11H11N3O2/c1-2-8-9(14-11(16)13-8)10(15)7-3-5-12-6-4-7/h3-6H,2H2,1H3,(H2,13,14,16)",,R27|,testing,,936,2
+B3DB_classification_7786,enoximone,"4-methyl-5-(4-methylsulfanylbenzoyl)-1,3-dihydroimidazol-2-one",CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,53708.0,,0,"InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)",,R14|R23|R27|,testing,,936,2
+B3DB_classification_7247,,,CCc1cccc2c1N[C@@H]1[C@H]2CCOC1(CC(=O)O)CC(=O)O,,,1,"InChI=1S/C17H21NO5/c1-2-10-4-3-5-11-12-6-7-23-17(8-13(19)20,9-14(21)22)16(12)18-15(10)11/h3-5,12,16,18H,2,6-9H2,1H3,(H,19,20)(H,21,22)/t12-,16+/m0/s1",,R27|,testing,,937,1
+B3DB_classification_7252,benzydamine,"3-(1-benzylindazol-3-yl)oxy-n,n-dimethylpropan-1-amine",CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,12555.0,,1,"InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3",,R27|,testing,,938,1
+B3DB_classification_7286,,,CN1CCC[C@@H](N2N[C@@H](Cc3ccc(Cl)cc3)c3ccccc3C2=O)CC1,,,1,"InChI=1S/C22H26ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18,21,24H,4-5,12-15H2,1H3/t18-,21+/m1/s1",,R27|,testing,,939,1
+B3DB_classification_7407,tolmesoxide,"1,2-dimethoxy-4-methyl-5-methylsulfinylbenzene",COc1cc(C)c([S+](C)[O-])cc1OC,72153.0,,1,"InChI=1S/C10H14O3S/c1-7-5-8(12-2)9(13-3)6-10(7)14(4)11/h5-6H,1-4H3",,R27|,testing,,940,1
+B3DB_classification_7412,,,COc1cc2c(cc1OC)[C@H](Cc1cc(OC)c(OC)c(OC)c1)[N@+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2,,,0,"InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59+,60+/m0/s1",,R27|,testing,,941,2
+B3DB_classification_7419,iso046,"5-[3-[(1s,2s)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1s,2s)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-2-ium-2-yl]propanoate",COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC,6093393.0,,0,"InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2/t42-,43-,54-,55-/m0/s1",,R27|,testing,,941,2
+B3DB_classification_7423,,,COc1ccc2c(C(=S)N(C)CC(=O)O)ccc(C(F)(F)F)c2c1,,,1,"InChI=1S/C16H14F3NO3S/c1-20(8-14(21)22)15(24)11-5-6-13(16(17,18)19)12-7-9(23-2)3-4-10(11)12/h3-7H,8H2,1-2H3,(H,21,22)",,R27|,testing,,942,1
+B3DB_classification_7511,unii-yfd6wrv4j1 component iqppoxsmsdpzku-gxffztmasa-n,(2s)-2-[4-[(1r)-3-hydroxyiminocyclohexyl]phenyl]propanoic acid,C[C@H](C(=O)O)c1ccc([C@@H]2CCCC(=NO)C2)cc1,76960763.0,,1,"InChI=1S/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13,19H,2-4,9H2,1H3,(H,17,18)/t10-,13+/m0/s1",,R27|,testing,,943,1
+B3DB_classification_7569,bephenium,benzyl-dimethyl-(2-phenoxyethyl)azanium,C[N+](C)(CCOc1ccccc1)Cc1ccccc1,19667.0,,0,"InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1",,R27|,testing,,944,1
+B3DB_classification_7591,acipimox,5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid,Cc1cnc(C(=O)O)c[n+]1[O-],5310993.0,,1,"InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)",,R27|,testing,,945,1
+B3DB_classification_7594,pelrinone,2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1h-pyrimidine-5-carbonitrile,Cc1nc(NCc2cccnc2)c(C#N)c(=O)[nH]1,135413516.0,,1,"InChI=1S/C12H11N5O/c1-8-16-11(10(5-13)12(18)17-8)15-7-9-3-2-4-14-6-9/h2-4,6H,7H2,1H3,(H2,15,16,17,18)",,R27|,testing,,946,1
+B3DB_classification_7613,,,N=C(NCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1,,,0,"InChI=1S/C20H26Cl2N10/c21-13-3-7-15(8-4-13)29-19(25)31-17(23)27-11-1-2-12-28-18(24)32-20(26)30-16-9-5-14(22)6-10-16/h3-10H,1-2,11-12H2,(H5,23,25,27,29,31)(H5,24,26,28,30,32)",,R27|,testing,,947,1
+B3DB_classification_7616,"(2s,4s,5s,6r)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol","(2s,4s,5s,6r)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol",N=c1nc2n(cc1F)[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O2,10105816.0,,1,"InChI=1S/C9H10FN3O4/c10-3-1-13-8-6(5(15)4(2-14)16-8)17-9(13)12-7(3)11/h1,4-6,8,11,14-15H,2H2/t4-,5-,6+,8-/m0/s1",,R27|,testing,,948,1
+B3DB_classification_7618,(3r)-5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3h-indole-1-carboxamide,(3r)-5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3h-indole-1-carboxamide,NC(=O)N1C(=O)[C@@H](C(=O)c2cccs2)c2cc(Cl)ccc21,98049822.0,,1,"InChI=1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,11H,(H2,16,20)/t11-/m1/s1",,R27|,testing,,949,1
+B3DB_classification_7624,l-eflornithine,"(2s)-2,5-diamino-2-(difluoromethyl)pentanoic acid",NCCC[C@](N)(C(=O)O)C(F)F,6992039.0,,1,"InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1",,R27|,testing,,950,1
+B3DB_classification_7640,,,NNC(=O)NNN1C(=O)c2cc(S(=O)(=O)O)cc3c(N)c(S(=O)(=O)O)cc(c23)C1=O,,,0,"InChI=1S/C13H12N6O9S2/c14-10-5-1-4(29(23,24)25)2-6-9(5)7(3-8(10)30(26,27)28)12(21)19(11(6)20)18-17-13(22)16-15/h1-3,18H,14-15H2,(H2,16,17,22)(H,23,24,25)(H,26,27,28)",,R27|,testing,,951,1
+B3DB_classification_7641,piretanide,4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,4849.0,,1,"InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)",,R27|,testing,,952,2
+B3DB_classification_7771,bumetanide,3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,2471.0,,0,"InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)",,R14|R15|R23|R27|,testing,,952,2
+B3DB_classification_7655,iotroxic acid,"3-[[2-[2-[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid",O=C(COCCOCCOCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,3740.0,,0,"InChI=1S/C22H18I6N2O9/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)",,R27|,testing,,953,1
+B3DB_classification_7664,"(2s,5s)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid","(2s,5s)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",O=C(O)[C@@H]1C(=CCO)O[C@H]2CC(=O)N12,131241118.0,,1,"InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/t6-,7-/m0/s1",,R27|,testing,,954,1
+B3DB_classification_7686,saccharin,"1,1-dioxo-1,2-benzothiazol-3-one",O=C1NS(=O)(=O)c2ccccc21,5143.0,,1,"InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)",,R27|,testing,,955,1
+B3DB_classification_7691,fosmidomycin,3-[formyl(hydroxy)amino]propylphosphonic acid,O=CN(O)CCCP(=O)(O)O,572.0,,0,"InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)",,R27|,testing,,956,1
+B3DB_classification_7706,,,ON=Cc1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1,,,0,"InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2",,R27|,testing,,957,1
+B3DB_classification_7726,cgs-19755,"(2s,4r)-4-(phosphonomethyl)piperidine-2-carboxylic acid",O=C(O)[C@@H]1C[C@H](CP(=O)(O)O)CCN1,68736.0,,1,"InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/t5-,6+/m1/s1",,R29|,testing,,958,1
+B3DB_classification_7733,varenicline,"5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene",c1cnc2cc3c(cc2n1)C1CNCC3C1,170361.0,,1,"InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2",,R34|R37|,testing,,959,1
+B3DB_classification_7748,rimonabant,"5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-piperidin-1-ylpyrazole-3-carboxamide",Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,104850.0,,1,"InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)",,R37|,testing,,960,1
+B3DB_classification_7754,bz3,5-methoxy-1h-indole,COc1ccc2[nH]ccc2c1,13872.0,,1,"InChI=1S/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3",,R50|,testing,,961,1
+B3DB_classification_7757,thiabendazole,"4-(1h-benzimidazol-2-yl)-1,3-thiazole",c1ccc2[nH]c(-c3cscn3)nc2c1,5430.0,,0,"InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)",,R6|R14|R23|,testing,,962,1
+B3DB_classification_7762,anastrozole,"2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile",CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,2187.0,,0,"InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3",,R14|R15|R23|R27|,testing,,963,1
+B3DB_classification_7764,flutamide,2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]propanamide,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,3397.0,,0,"InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)",,R14|R15|R27|,testing,,964,2
+B3DB_classification_7766,nilutamide,"5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione",CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,4493.0,,0,"InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)",,R14|R23|R27|,testing,,964,2
+B3DB_classification_7767,diazoxide,"7-chloro-3-methyl-4h-1lambda6,2,4-benzothiadiazine 1,1-dioxide",CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1,3019.0,,0,"InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)",,R14|R15|R27|,testing,,965,1
+B3DB_classification_7772,propylthiouracil,6-propyl-2-sulfanylidene-1h-pyrimidin-4-one,CCCc1cc(=O)[nH]c(=S)[nH]1,657298.0,,0,"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",,R14|R15|R27|,testing,,966,1
+B3DB_classification_7776,carbimazole,ethyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate,CCOC(=O)n1ccn(C)c1=S,31072.0,,0,"InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3",,R14|R23|R27|,testing,,967,1
+B3DB_classification_7778,diloxanide,"2,2-dichloro-n-(4-hydroxyphenyl)-n-methylacetamide",CN(C(=O)C(Cl)Cl)c1ccc(O)cc1,11367.0,,0,"InChI=1S/C9H9Cl2NO2/c1-12(9(14)8(10)11)6-2-4-7(13)5-3-6/h2-5,8,13H,1H3",,R14|R23|R27|,testing,,968,1
+B3DB_classification_7781,frovatriptan racemate,"6-(methylamino)-6,7,8,9-tetrahydro-5h-carbazole-3-carboxamide",CNC1CCc2[nH]c3ccc(C(N)=O)cc3c2C1,5284561.0,,1,"InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)",,R14|R23|R26|,testing,,969,1
+B3DB_classification_7788,gemfibrozil,"5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid",Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,3463.0,,0,"InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)",,R14|R15|R23|R27|,testing,,970,1
+B3DB_classification_7790,torasemide,1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,41781.0,,0,"InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)",,R14|R15|R23|R27|,testing,,971,1
+B3DB_classification_7795,methimazole,3-methyl-1h-imidazole-2-thione,Cn1cc[nH]c1=S,1349907.0,,0,"InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)",,R14|R15|R23|R27|,testing,,972,1
+B3DB_classification_7801,anagrelide hydrochloride,"6,7-dichloro-3,5-dihydro-1h-imidazo[2,1-b]quinazolin-2-one",O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1,135409400.0,,0,"InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)",,R14|R23|R27|,testing,,973,1
+B3DB_classification_7806,milrinone,6-methyl-2-oxo-5-pyridin-4-yl-1h-pyridine-3-carbonitrile,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,4197.0,,0,"InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)",,R15|R23|R27|,testing,,974,1
+B3DB_classification_7807,amrinone,3-amino-5-pyridin-4-yl-1h-pyridin-2-one,Nc1cc(-c2ccncc2)c[nH]c1=O,3698.0,,0,"InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)",,R15|R23|R27|,testing,,975,1