{"text_format":"3","workbook":"xlsx","n_sheets":1,"sheets":["HBM4EU_CECscreen_MetabolitesDB_"],"cells_cut":5,"read":"string_cap","date_system":"1900"}

{"sheet":"HBM4EU_CECscreen_MetabolitesDB_","index":0,"n_rows":306280,"n_cols":28,"rows_kept":2250,"cut":true,"bounds":{"rows_first":1000,"rows_last":250,"rows_between":1000,"halvings":1},"flags":["strings_cut"]}
["ID_Metabolite","Name_Metabolite","CAS_Metabolite","InChIKey_Metabolite","InChI_Metabolite","SMILES_Metabolites","Reaction_ID","Reaction","Enzyme","ID_Precursor_main","CompoundName_Precursor_main","CAS_Precursor_main","InChIKey_Precursor_QSARr","InChIKey_Metabolite_MSr","InChI_Metabolite_MSr","CSMILES_Metabolite_MSr","InChIKey_Metabolite_QSARr","InChI_Metabolite_QSARr","CSMILES_Metabolite_QSARr","molecular_formula","XLogP","charge","monoisotopic_Mass","[M+H]+","[M+Na]+","[M+NH4]+","[M-H]-","[M+acetate]-"]
["BTM1",null,null,"AAAAIBKNLQRZNR-UHFFFAOYSA-N","InChI=1S/C11H17NO6/c1-2-17-11(16)12-4-3-8(9(14)7-12)10(15)18-6-5-13/h8,13H,2-7H2,1H3","OCCOC(=O)C1CCN(CC1=O)C(=O)OCC","BTMR1061","Hydroxylation of terminal methyl","CYP3A4",113143,"Diethyl 3-oxopiperidine-1,4-dicarboxylate","73193-59-6","ZYDLREJETGYCGW-UHFFFAOYSA-N","AAAAIBKNLQRZNR-UHFFFAOYSA-N","InChI=1S/C11H17NO6/c1-2-17-11(16)12-4-3-8(9(14)7-12)10(15)18-6-5-13/h8,13H,2-7H2,1H3","OCCOC(=O)C1CCN(CC1=O)C(=O)OCC","AAAAIBKNLQRZNR-UHFFFAOYSA-N","InChI=1S/C11H17NO6/c1-2-17-11(16)12-4-3-8(9(14)7-12)10(15)18-6-5-13/h8,13H,2-7H2,1H3","OCCOC(=O)C1CCN(CC1=O)C(=O)OCC","C11H17N1O6",-1.15499999999999,0,259.105587274,260.112863726,282.094808354,277.139412832,258.098310822,318.11944019]
["BTM2",null,null,"AAABXIDTAUHPRI-UHFFFAOYSA-N","InChI=1S/C20H34O/c1-16(2)19-13-11-18(12-14-19)10-6-8-17(3)9-7-15-20(4,5)21/h11-14,16-17,21H,6-10,15H2,1-5H3","CC(CCCC(O)(C)C)CCCc1ccc(cc1)C(C)C","BTMR1129","O-Dealkylation of dialkylether","CYP1A2;CYP2C9;CYP2C19;CYP3A4",78180,"AI 3-36206","53905-38-7","LTNBHNLTEGZRFB-UHFFFAOYSA-N","AAABXIDTAUHPRI-UHFFFAOYSA-N","InChI=1S/C20H34O/c1-16(2)19-13-11-18(12-14-19)10-6-8-17(3)9-7-15-20(4,5)21/h11-14,16-17,21H,6-10,15H2,1-5H3","CC(CCCC(O)(C)C)CCCc1ccc(cc1)C(C)C","AAABXIDTAUHPRI-UHFFFAOYSA-N","InChI=1S/C20H34O/c1-16(2)19-13-11-18(12-14-19)10-6-8-17(3)9-7-15-20(4,5)21/h11-14,16-17,21H,6-10,15H2,1-5H3","CC(CCCC(O)(C)C)CCCc1ccc(cc1)C(C)C","C20H34O1",7.362,0,290.260965708,291.26824216,313.250186788,308.294791266,289.253689256,349.274818624]
["BTM3",null,null,"AAACNYRJPACHCQ-UHFFFAOYSA-N","InChI=1S/C31H45N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-30-23-22-28(38(35,36)37)25-29(30)33-31(34)26-18-20-27(32)21-19-26/h2,18-23,25H,1,3-17,24,32H2,(H,35,36,37)","C=CCCCCCCCCCCCCCCCCn1c(nc2c1ccc(c2)S(=O)(=O)O)c1ccc(cc1)N","BTMR1190","Terminal desaturation","CYP2C9;CYP2D6;CYP3A4",93775,"1H-Benzimidazole-5-sulfonic acid, 2-(4-aminophenyl)-1-octadecyl-","63217-35-6","JHHVDPLPBJASDF-UHFFFAOYSA-N","AAACNYRJPACHCQ-UHFFFAOYSA-N","InChI=1S/C31H45N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-30-23-22-28(38(35,36)37)25-29(30)33-31(34)26-18-20-27(32)21-19-26/h2,18-23,25H,1,3-17,24,32H2,(H,35,36,37)","C=CCCCCCCCCCCCCCCCCn1c(nc2c1ccc(c2)S(=O)(=O)O)c1ccc(cc1)N","AAACNYRJPACHCQ-UHFFFAOYSA-N","InChI=1S/C31H45N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-30-23-22-28(38(35,36)37)25-29(30)33-31(34)26-18-20-27(32)21-19-26/h2,18-23,25H,1,3-17,24,32H2,(H,35,36,37)","C=CCCCCCCCCCCCCCCCCn1c(nc2c1ccc(c2)S(=O)(=O)O)c1ccc(cc1)N","C31H45N3O3S1",10.3009999999999,0,539.31816306,540.325439512,562.30738414,557.351988618,538.310886608,598.332015976]
["BTM4",null,null,"AAACQMJJVOWDJJ-RUDMXATFSA-N","InChI=1S/C7H14N2O3S/c1-7(5-10,13-3)4-9-12-6(11)8-2/h4,10H,5H2,1-3H3,(H,8,11)/b9-4+","CN=C(O/N=C/C(SC)(CO)C)O","BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP2C9;CYP2E1;CYP3A4","8318;8317","Aldicarb","116-06-3","QGLZXHRNAYXIBU-UHFFFAOYSA-N","AAACQMJJVOWDJJ-RUDMXATFSA-N","InChI=1S/C7H14N2O3S/c1-7(5-10,13-3)4-9-12-6(11)8-2/h4,10H,5H2,1-3H3,(H,8,11)/b9-4+","CN=C(O/N=C/C(SC)(CO)C)O","AAACQMJJVOWDJJ-UHFFFAOYSA-N","InChI=1S/C7H14N2O3S/c1-7(5-10,13-3)4-9-12-6(11)8-2/h4,10H,5H2,1-3H3,(H,8,11)","CN=C(ON=CC(SC)(CO)C)O","C7H14N2O3S1",1.136,0,206.072513058,207.07978951,229.061734138,224.106338616,205.065236606,265.086365974]
["BTM5",null,null,"AAACSDWIQNVEJE-UHFFFAOYSA-N","InChI=1S/C15H12O/c1-10-5-6-11-8-12-3-2-4-15(16)14(12)9-13(11)7-10/h2-9,16H,1H3","Cc1ccc2c(c1)cc1c(c2)cccc1O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP3A4",89827,"2-Methylanthracene","613-12-7","GYMFBYTZOGMSQJ-UHFFFAOYSA-N","AAACSDWIQNVEJE-UHFFFAOYSA-N","InChI=1S/C15H12O/c1-10-5-6-11-8-12-3-2-4-15(16)14(12)9-13(11)7-10/h2-9,16H,1H3","Cc1ccc2c(c1)cc1c(c2)cccc1O","AAACSDWIQNVEJE-UHFFFAOYSA-N","InChI=1S/C15H12O/c1-10-5-6-11-8-12-3-2-4-15(16)14(12)9-13(11)7-10/h2-9,16H,1H3","Cc1ccc2c(c1)cc1c(c2)cccc1O","C15H12O1",4.585,0,208.088815004,209.096091456,231.078036084,226.122640562,207.081538552,267.10266792]
["BTM6",null,null,"AAAGSNSOEFLYHP-FMQUCBEESA-N","InChI=1S/C18H14N2O8S2/c1-8-6-9(2)14(12(7-8)30(25,26)27)19-20-15-16(21)10-4-3-5-11(29(22,23)24)13(10)17-18(15)28-17/h3-7,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+","Cc1cc(C)c(c(c1)S(=O)(=O)O)/N=N/c1c2Oc2c2c(c1O)cccc2S(=O)(=O)O","BTMR1027","Epoxidation of arene","CYP1A2;CYP2C9;CYP2C19;CYP3A4",54413,"1-Naphthalenesulfonic acid, 6-[(2,4-dimethyl-6-sulfophenyl)azo]-5-hydroxy-, disodium salt","3257-28-1","BDUVDVIOZOTUGM-UHFFFAOYSA-N","AAAGSNSOEFLYHP-FMQUCBEESA-N","InChI=1S/C18H14N2O8S2/c1-8-6-9(2)14(12(7-8)30(25,26)27)19-20-15-16(21)10-4-3-5-11(29(22,23)24)13(10)17-18(15)28-17/h3-7,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+","Cc1cc(C)c(c(c1)S(=O)(=O)O)/N=N/c1c2Oc2c2c(c1O)cccc2S(=O)(=O)O","AAAGSNSOEFLYHP-UHFFFAOYSA-N","InChI=1S/C18H14N2O8S2/c1-8-6-9(2)14(12(7-8)30(25,26)27)19-20-15-16(21)10-4-3-5-11(29(22,23)24)13(10)17-18(15)28-17/h3-7,21H,1-2H3,(H,22,23,24)(H,25,26,27)","Cc1cc(C)c(c(c1)S(=O)(=O)O)N=Nc1c2Oc2c2c(c1O)cccc2S(=O)(=O)O","C18H14N2O8S2",2.31,0,450.019156888,451.02643334,473.008377968,468.052982446,449.011880436,509.033009803999]
["BTM7",null,null,"AAAHMSQWBHZELE-UHFFFAOYSA-N","InChI=1S/C22H27FN2O2/c1-2-22(26)24(21-10-6-9-19(23)17-21)20-12-15-25(27,16-13-20)14-11-18-7-4-3-5-8-18/h3-10,17,20H,2,11-16H2,1H3","CCC(=O)N(c1cccc(c1)F)C1CCN(=O)(CC1)CCc1ccccc1","BTMR1099;BTMR1100","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine","CYP1A2;CYP2C8;CYP2C19;CYP2D6;CYP3A4",133183,"Propanamide, N-(3-fluorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]-","90736-22-4","SLTQVWMQISKVDN-UHFFFAOYSA-N","AAAHMSQWBHZELE-UHFFFAOYSA-N","InChI=1S/C22H27FN2O2/c1-2-22(26)24(21-10-6-9-19(23)17-21)20-12-15-25(27,16-13-20)14-11-18-7-4-3-5-8-18/h3-10,17,20H,2,11-16H2,1H3","CCC(=O)N(c1cccc(c1)F)C1CCN(=O)(CC1)CCc1ccccc1","AAAHMSQWBHZELE-UHFFFAOYSA-N","InChI=1S/C22H27FN2O2/c1-2-22(26)24(21-10-6-9-19(23)17-21)20-12-15-25(27,16-13-20)14-11-18-7-4-3-5-8-18/h3-10,17,20H,2,11-16H2,1H3","CCC(=O)N(c1cccc(c1)F)C1CCN(=O)(CC1)CCc1ccccc1","C22H27F1N2O2",3.04,0,370.205656324,371.212932776,393.194877404,388.239481882,369.198379872,429.21950924]
["BTM8",null,null,"AAAHNRFMYQRTOG-UHFFFAOYSA-N","InChI=1S/C7H11Cl3O3Si/c1-5(2)7(12)13-3-6(11)4-14(8,9)10/h6,11H,1,3-4H2,2H3","OC(C[Si](Cl)(Cl)Cl)COC(=O)C(=C)C","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP2B6;CYP3A4",113492,"3-(trichlorosilyl)propyl methacrylate","7351-61-3","DOGMJCPBZJUYGB-UHFFFAOYSA-N","AAAHNRFMYQRTOG-UHFFFAOYSA-N","InChI=1S/C7H11Cl3O3Si/c1-5(2)7(12)13-3-6(11)4-14(8,9)10/h6,11H,1,3-4H2,2H3","OC(C[Si](Cl)(Cl)Cl)COC(=O)C(=C)C","AAAHNRFMYQRTOG-UHFFFAOYSA-N","InChI=1S/C7H11Cl3O3Si/c1-5(2)7(12)13-3-6(11)4-14(8,9)10/h6,11H,1,3-4H2,2H3","OC(C[Si](Cl)(Cl)Cl)COC(=O)C(=C)C","C7H11Cl3O3Si1",2.242,0,275.954303832,276.961580284,298.943524912,293.98812939,274.94702738,334.968156748]
["BTM9",null,null,"AAAJESHXRVHKJM-UHFFFAOYSA-N","InChI=1S/C14H11FN2O/c15-12-6-5-10(13-14(12)18-13)11(7-16)8-1-3-9(17)4-2-8/h1-6,11,13-14H,17H2","N#CC(c1ccc(cc1)N)C1=CC=C(C2C1O2)F","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",110416,"(±)-2-(p-aminophenyl)-2-(p-fluorophenyl)acetonitrile monohydrochloride","71411-78-4","OGKREBZIRNUWFV-UHFFFAOYSA-N","AAAJESHXRVHKJM-UHFFFAOYSA-N","InChI=1S/C14H11FN2O/c15-12-6-5-10(13-14(12)18-13)11(7-16)8-1-3-9(17)4-2-8/h1-6,11,13-14H,17H2","N#CC(c1ccc(cc1)N)C1=CC=C(C2C1O2)F","AAAJESHXRVHKJM-UHFFFAOYSA-N","InChI=1S/C14H11FN2O/c15-12-6-5-10(13-14(12)18-13)11(7-16)8-1-3-9(17)4-2-8/h1-6,11,13-14H,17H2","N#CC(c1ccc(cc1)N)C1=CC=C(C2C1O2)F","C14H11F1N2O1",0.477,0,242.085541192,243.092817644,265.074762272,260.11936675,241.07826474,301.099394107999]
["BTM10",null,null,"AAAMCBHUCUVMKF-UHFFFAOYSA-N","InChI=1S/C13H17NO4/c1-4-7(2)12(15)14-10-8(13(16)17-3)5-6-9-11(10)18-9/h5-7,9,11H,4H2,1-3H3,(H,14,15)","CCC(C(=NC1=C(C=CC2C1O2)C(=O)OC)O)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",125314,"Methyl 2-[(2-methyl-1-oxobutyl)amino]benzoate","84604-45-5","ZBXDUIMIFPKWMB-UHFFFAOYSA-N","AAAMCBHUCUVMKF-UHFFFAOYSA-N","InChI=1S/C13H17NO4/c1-4-7(2)12(15)14-10-8(13(16)17-3)5-6-9-11(10)18-9/h5-7,9,11H,4H2,1-3H3,(H,14,15)","CCC(C(=NC1=C(C=CC2C1O2)C(=O)OC)O)C","AAAMCBHUCUVMKF-UHFFFAOYSA-N","InChI=1S/C13H17NO4/c1-4-7(2)12(15)14-10-8(13(16)17-3)5-6-9-11(10)18-9/h5-7,9,11H,4H2,1-3H3,(H,14,15)","CCC(C(=NC1=C(C=CC2C1O2)C(=O)OC)O)C","C13H17N1O4",1.198,0,251.115758034,252.123034486,274.104979114,269.149583592,250.108481582,310.12961095000003]
["BTM11",null,null,"AAANRVDAJLNEDS-UHFFFAOYSA-N","InChI=1S/C14H23O2PS2/c1-5-16-17(18,11-10-15)19-13-8-6-12(7-9-13)14(2,3)4/h6-9,15H,5,10-11H2,1-4H3","OCCP(=S)(Sc1ccc(cc1)C(C)(C)C)OCC","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",54901,"Phosphonodithioic acid, ethyl-, S-[4-(1,1-dimethylethyl)phenyl] O-ethyl ester","329-21-5","MRARSQDSGPVQSI-UHFFFAOYSA-N","AAANRVDAJLNEDS-UHFFFAOYSA-N","InChI=1S/C14H23O2PS2/c1-5-16-17(18,11-10-15)19-13-8-6-12(7-9-13)14(2,3)4/h6-9,15H,5,10-11H2,1-4H3","OCCP(=S)(Sc1ccc(cc1)C(C)(C)C)OCC","AAANRVDAJLNEDS-UHFFFAOYSA-N","InChI=1S/C14H23O2PS2/c1-5-16-17(18,11-10-15)19-13-8-6-12(7-9-13)14(2,3)4/h6-9,15H,5,10-11H2,1-4H3","OCCP(=S)(Sc1ccc(cc1)C(C)(C)C)OCC","C14H23O2P1S2",5.38699999999999,0,318.087707926,319.094984378,341.076929006,336.121533484,317.080431474,377.101560842]
["BTM12",null,null,"AAAQBIDFHLTDMC-UHFFFAOYSA-N","InChI=1S/C6H2BrF3O/c7-4-2(8)1-3(9)6(11)5(4)10/h1,11H","Oc1c(F)cc(c(c1F)Br)F","BTMR1041;BTMR1040;BTMR1039","Hydroxylation of aromatic carbon para to halide group;Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2E1;CYP3A4;CYP2A6;CYP2B6;CYP2D6",40641,"1-bromo-2,4,6-trifluorobenzene","2367-76-2","PZBSPSOGEVCRQI-UHFFFAOYSA-N","AAAQBIDFHLTDMC-UHFFFAOYSA-N","InChI=1S/C6H2BrF3O/c7-4-2(8)1-3(9)6(11)5(4)10/h1,11H","Oc1c(F)cc(c(c1F)Br)F","AAAQBIDFHLTDMC-UHFFFAOYSA-N","InChI=1S/C6H2BrF3O/c7-4-2(8)1-3(9)6(11)5(4)10/h1,11H","Oc1c(F)cc(c(c1F)Br)F","C6H2Br1F3O1",2.897,0,225.924112184,226.931388636,248.913333264,243.957937742,224.916835732,284.9379651]
["BTM13",null,null,"AAARSNJTMCWKFK-OGGGYYITSA-N","InChI=1S/C22H22N4O3/c1-13-4-6-17(14(2)10-13)23-25-19-8-9-20(28)21(22(19)29)26-24-18-7-5-16(12-27)11-15(18)3/h4-11,27-29H,12H2,1-3H3/b25-23+,26-24+","OCc1ccc(c(c1)C)/N=N/c1c(O)ccc(c1O)/N=N/c1ccc(cc1C)C","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",85638,"1,3-Benzenediol, 2,4-bis[(2,4-dimethylphenyl)azo]-","5863-44-5","WMIICSQDNIXFKP-UHFFFAOYSA-N","AAARSNJTMCWKFK-OGGGYYITSA-N","InChI=1S/C22H22N4O3/c1-13-4-6-17(14(2)10-13)23-25-19-8-9-20(28)21(22(19)29)26-24-18-7-5-16(12-27)11-15(18)3/h4-11,27-29H,12H2,1-3H3/b25-23+,26-24+","OCc1ccc(c(c1)C)/N=N/c1c(O)ccc(c1O)/N=N/c1ccc(cc1C)C","AAARSNJTMCWKFK-UHFFFAOYSA-N","InChI=1S/C22H22N4O3/c1-13-4-6-17(14(2)10-13)23-25-19-8-9-20(28)21(22(19)29)26-24-18-7-5-16(12-27)11-15(18)3/h4-11,27-29H,12H2,1-3H3","OCc1ccc(c(c1)C)N=Nc1c(O)ccc(c1O)N=Nc1ccc(cc1C)C","C22H22N4O3",5.524,0,390.169190604,391.176467056,413.158411684,408.203016162,389.161914152,449.183043519999]
["BTM14",null,null,"AAASNCVXBIRKNV-UHFFFAOYSA-N","InChI=1S/C33H30N8O5/c1-4-5-16-39-27-28(36-32(39)38-15-9-10-20(17-38)41-29(43)22-11-6-7-12-23(22)30(41)44)37(3)33(46)40(31(27)45)18-25-34-19(2)21-13-8-14-24(42)26(21)35-25/h6-8,11-14,20,42H,9-10,15-18H2,1-3H3","CC#CCn1c(nc2c1c(=O)n(c(=O)n2C)Cc1nc(C)c2c(n1)c(O)ccc2)N1CCCC(C1)N1C(=O)c2c(C1=O)cccc2","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",144339,"7-But-2-ynyl-8-[(R)-3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-piperidin-1-yl]-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-\r\npurine-2,6-dione","NA","OXVXJPINFRNEPM-UHFFFAOYSA-N","AAASNCVXBIRKNV-UHFFFAOYSA-N","InChI=1S/C33H30N8O5/c1-4-5-16-39-27-28(36-32(39)38-15-9-10-20(17-38)41-29(43)22-11-6-7-12-23(22)30(41)44)37(3)33(46)40(31(27)45)18-25-34-19(2)21-13-8-14-24(42)26(21)35-25/h6-8,11-14,20,42H,9-10,15-18H2,1-3H3","CC#CCn1c(nc2c1c(=O)n(c(=O)n2C)Cc1nc(C)c2c(n1)c(O)ccc2)N1CCCC(C1)N1C(=O)c2c(C1=O)cccc2","AAASNCVXBIRKNV-UHFFFAOYSA-N","InChI=1S/C33H30N8O5/c1-4-5-16-39-27-28(36-32(39)38-15-9-10-20(17-38)41-29(43)22-11-6-7-12-23(22)30(41)44)37(3)33(46)40(31(27)45)18-25-34-19(2)21-13-8-14-24(42)26(21)35-25/h6-8,11-14,20,42H,9-10,15-18H2,1-3H3","CC#CCn1c(nc2c1c(=O)n(c(=O)n2C)Cc1nc(C)c2c(n1)c(O)ccc2)N1CCCC(C1)N1C(=O)c2c(C1=O)cccc2","C33H30N8O5",5.212,0,618.23391614,619.241192592,641.22313722,636.267741698,617.226639688,677.247769056]
["BTM15",null,null,"AAAYKBIKXBRUKF-UHFFFAOYSA-N","InChI=1S/C15H15Cl2N3O2/c16-9-1-2-11(12(17)7-9)13-3-4-14(19-18-13)20-6-5-10(21)8-15(20)22/h1-4,7,10,15,21-22H,5-6,8H2","OC1CCN(C(C1)O)c1ccc(nn1)c1ccc(cc1Cl)Cl","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2C9;CYP2D6;CYP3A4",135232,"SR 41378","93181-85-2","COWWILCLLRVLSC-UHFFFAOYSA-N","AAAYKBIKXBRUKF-UHFFFAOYSA-N","InChI=1S/C15H15Cl2N3O2/c16-9-1-2-11(12(17)7-9)13-3-4-14(19-18-13)20-6-5-10(21)8-15(20)22/h1-4,7,10,15,21-22H,5-6,8H2","OC1CCN(C(C1)O)c1ccc(nn1)c1ccc(cc1Cl)Cl","AAAYKBIKXBRUKF-UHFFFAOYSA-N","InChI=1S/C15H15Cl2N3O2/c16-9-1-2-11(12(17)7-9)13-3-4-14(19-18-13)20-6-5-10(21)8-15(20)22/h1-4,7,10,15,21-22H,5-6,8H2","OC1CCN(C(C1)O)c1ccc(nn1)c1ccc(cc1Cl)Cl","C15H15Cl2N3O2",3.569,0,339.05413217,340.061408622,362.04335325,357.087957728,338.046855718,398.067985086]
["BTM16",null,null,"AAAYQKYCPYJBPV-UHFFFAOYSA-N","InChI=1S/C19H24N2OS/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)23(22)19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3","CCN(C(CN1c2ccccc2S(=O)c2c1cccc2)C)CC","BTMR0059","S-Oxidation of diarylthioether to sulfoxide","CYP1A2;CYP2B6;CYP2D6;CYP3A4",5842,"N,N-diethyl-a-methyl-10H-phenothiazine-10-ethylamine monohydrochloride","1094-08-2","CDOZDBSBBXSXLB-UHFFFAOYSA-N","AAAYQKYCPYJBPV-UHFFFAOYSA-N","InChI=1S/C19H24N2OS/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)23(22)19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3","CCN(C(CN1c2ccccc2S(=O)c2c1cccc2)C)CC","AAAYQKYCPYJBPV-UHFFFAOYSA-N","InChI=1S/C19H24N2OS/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)23(22)19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3","CCN(C(CN1c2ccccc2S(=O)c2c1cccc2)C)CC","C19H24N2O1S1",3.21999999999999,0,328.160934138,329.16821059,351.150155218,346.194759696,327.153657686,387.174787053999]
["BTM17",null,null,"AABBHZZLIIQTQD-UHFFFAOYSA-N","InChI=1S/C14H13NO3/c1-9-7-13(16)11(8-12(9)15)14(17)18-10-5-3-2-4-6-10/h2-8,16H,15H2,1H3","O=C(c1cc(N)c(cc1O)C)Oc1ccccc1","BTMR1045;BTMR1047;BTMR1048","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of benzene on carbon para to strongly electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2E1",116762,"Phenyl 3-amino-4-methylbenzoate","76765-60-1","FLDBLKUKZWISKY-UHFFFAOYSA-N","AABBHZZLIIQTQD-UHFFFAOYSA-N","InChI=1S/C14H13NO3/c1-9-7-13(16)11(8-12(9)15)14(17)18-10-5-3-2-4-6-10/h2-8,16H,15H2,1H3","O=C(c1cc(N)c(cc1O)C)Oc1ccccc1","AABBHZZLIIQTQD-UHFFFAOYSA-N","InChI=1S/C14H13NO3/c1-9-7-13(16)11(8-12(9)15)14(17)18-10-5-3-2-4-6-10/h2-8,16H,15H2,1H3","O=C(c1cc(N)c(cc1O)C)Oc1ccccc1","C14H13N1O3",2.956,0,243.089543286,244.096819738,266.078764366,261.123368844,242.082266834,302.103396202]
["BTM18",null,null,"AABBQGXCTFQSHD-GQCTYLIASA-N","InChI=1S/C26H28Cl2N10O9S2/c1-37(7-9-39)25-33-21(27)31-23(35-25)29-15-5-3-14(19(12-15)48(42,43)44)4-6-17-18(41)11-16(13-20(17)49(45,46)47)30-24-32-22(28)34-26(36-24)38(2)8-10-40/h3-6,11-13,39-41H,7-10H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,29,31,33,35)(H,30,32,34,36)/b6-4+","OCCN(c1nc(Cl)nc(=Nc2ccc(c(c2)S(=O)(=O)O)/C=C/c2c(O)cc(cc2S(=O)(=O)O)N=c2nc(Cl)nc([nH]2)N(CCO)C)[nH]1)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9;CYP2D6;CYP3A4",44658,"Disodium 4,4'-bis[[4-chloro-6-[(2-hydroxyethyl)methylamino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate","25790-73-2","HOVHBODRKQCWRQ-UHFFFAOYSA-N","AABBQGXCTFQSHD-GQCTYLIASA-N","InChI=1S/C26H28Cl2N10O9S2/c1-37(7-9-39)25-33-21(27)31-23(35-25)29-15-5-3-14(19(12-15)48(42,43)44)4-6-17-18(41)11-16(13-20(17)49(45,46)47)30-24-32-22(28)34-26(36-24)38(2)8-10-40/h3-6,11-13,39-41H,7-10H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,29,31,33,35)(H,30,32,34,36)/b6-4+","OCCN(c1nc(Cl)nc(=Nc2ccc(c(c2)S(=O)(=O)O)/C=C/c2c(O)cc(cc2S(=O)(=O)O)N=c2nc(Cl)nc([nH]2)N(CCO)C)[nH]1)C","AABBQGXCTFQSHD-UHFFFAOYSA-N","InChI=1S/C26H28Cl2N10O9S2/c1-37(7-9-39)25-33-21(27)31-23(35-25)29-15-5-3-14(19(12-15)48(42,43)44)4-6-17-18(41)11-16(13-20(17)49(45,46)47)30-24-32-22(28)34-26(36-24)38(2)8-10-40/h3-6,11-13,39-41H,7-10H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,29,31,33,35)(H,30,32,34,36)","OCCN(c1nc(Cl)nc(=Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2c(O)cc(cc2S(=O)(=O)O)N=c2nc(Cl)nc([nH]2)N(CCO)C)[nH]1)C","C26H28Cl2N10O9S2",1.338,0,758.085919456,759.093195908,781.075140536,776.119745014,757.078643004,817.099772372]
["BTM19",null,null,"AABCMOXFMIZZIR-UHFFFAOYSA-N","InChI=1S/C33H40N6O8/c1-18(36-32(46)25(34)16-21-8-12-23(40)13-9-21)30(44)38-26(17-20-6-4-3-5-7-20)33(47)37-19(2)31(45)39-27(29(35)43)28(42)22-10-14-24(41)15-11-22/h3-15,18-19,25-28,40-42H,16-17,34H2,1-2H3,(H2,35,43)(H,36,46)(H,37,47)(H,38,44)(H,39,45)","Oc1ccc(cc1)CC(C(=NC(C(=NC(C(=NC(C(=NC(C(c1ccc(cc1)O)O)C(=N)O)O)C)O)Cc1ccccc1)O)C)O)N","BTMR0071;BTMR1077","Allylic hydroxylation;Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP3A4",143297,"beta casomorphin 4027","98815-38-4","XDRHVZLDLNGKLM-UHFFFAOYSA-N","AABCMOXFMIZZIR-UHFFFAOYSA-N","InChI=1S/C33H40N6O8/c1-18(36-32(46)25(34)16-21-8-12-23(40)13-9-21)30(44)38-26(17-20-6-4-3-5-7-20)33(47)37-19(2)31(45)39-27(29(35)43)28(42)22-10-14-24(41)15-11-22/h3-15,18-19,25-28,40-42H,16-17,34H2,1-2H3,(H2,35,43)(H,36,46)(H,37,47)(H,38,44)(H,39,45)","Oc1ccc(cc1)CC(C(=NC(C(=NC(C(=NC(C(=NC(C(c1ccc(cc1)O)O)C(=N)O)O)C)O)Cc1ccccc1)O)C)O)N","AABCMOXFMIZZIR-UHFFFAOYSA-N","InChI=1S/C33H40N6O8/c1-18(36-32(46)25(34)16-21-8-12-23(40)13-9-21)30(44)38-26(17-20-6-4-3-5-7-20)33(47)37-19(2)31(45)39-27(29(35)43)28(42)22-10-14-24(41)15-11-22/h3-15,18-19,25-28,40-42H,16-17,34H2,1-2H3,(H2,35,43)(H,36,46)(H,37,47)(H,38,44)(H,39,45)","Oc1ccc(cc1)CC(C(=NC(C(=NC(C(=NC(C(=NC(C(c1ccc(cc1)O)O)C(=N)O)O)C)O)Cc1ccccc1)O)C)O)N","C33H40N6O8",2.019,0,648.2907623,649.298038752,671.27998338,666.324587858,647.283485848,707.304615215999]
["BTM20",null,null,"AABDKPIHTIZGEF-QZQOTICOSA-N","InChI=1S/C18H19IN6O6/c1-4-22(5-2)12-6-7-15(16(9-12)23(27)11(3)26)20-21-18-14(19)8-13(24(28)29)10-17(18)25(30)31/h6-10,27H,4-5H2,1-3H3/b21-20+","CCN(c1ccc(c(c1)N(C(=O)C)O)/N=N/c1c(I)cc(cc1N(=O)=O)N(=O)=O)CC","BTMR1104","N-Hydroxylation of secondary arylamide","CYP1A2",79067,"Acetamide, N-[5-(diethylamino)-2-[(2-iodo-4,6-dinitrophenyl)azo]phenyl]-","54292-18-1","VCRDINZBONZRTI-UHFFFAOYSA-N","AABDKPIHTIZGEF-QZQOTICOSA-N","InChI=1S/C18H19IN6O6/c1-4-22(5-2)12-6-7-15(16(9-12)23(27)11(3)26)20-21-18-14(19)8-13(24(28)29)10-17(18)25(30)31/h6-10,27H,4-5H2,1-3H3/b21-20+","CCN(c1ccc(c(c1)N(C(=O)C)O)/N=N/c1c(I)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC","AABDKPIHTIZGEF-UHFFFAOYSA-N","InChI=1S/C18H19IN6O6/c1-4-22(5-2)12-6-7-15(16(9-12)23(27)11(3)26)20-21-18-14(19)8-13(24(28)29)10-17(18)25(30)31/h6-10,27H,4-5H2,1-3H3","CCN(c1ccc(c(c1)N(C(=O)C)O)N=Nc1c(I)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC","C18H19I1N6O6",4.757,0,542.041080388,543.04835684,565.030301468,560.074905946,541.033803936,601.054933304]
["BTM21",null,null,"AABDSAPTVSARIN-UHFFFAOYSA-N","InChI=1S/C15H20FNO4/c1-20-15-10-17(7-5-13(15)18)6-2-8-21-11-3-4-12(16)14(19)9-11/h3-4,9,15,19H,2,5-8,10H2,1H3","COC1CN(CCCOc2ccc(c(c2)O)F)CCC1=O","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",8443,"1-[3-(4-Fluorophenoxy)propyl]-3-methoxypiperidin-4-one","116256-11-2","HEVIJEFDFFKZPG-UHFFFAOYSA-N","AABDSAPTVSARIN-UHFFFAOYSA-N","InChI=1S/C15H20FNO4/c1-20-15-10-17(7-5-13(15)18)6-2-8-21-11-3-4-12(16)14(19)9-11/h3-4,9,15,19H,2,5-8,10H2,1H3","COC1CN(CCCOc2ccc(c(c2)O)F)CCC1=O","AABDSAPTVSARIN-UHFFFAOYSA-N","InChI=1S/C15H20FNO4/c1-20-15-10-17(7-5-13(15)18)6-2-8-21-11-3-4-12(16)14(19)9-11/h3-4,9,15,19H,2,5-8,10H2,1H3","COC1CN(CCCOc2ccc(c(c2)O)F)CCC1=O","C15H20F1N1O4",1.083,0,297.13763633,298.144912782,320.12685741,315.171461888,296.130359878,356.151489246]
["BTM22",null,null,"AABGMXZSBAIYTN-UHFFFAOYSA-N","InChI=1S/C17H26N4O2/c22-14-11-13-5-1-2-6-15(13)23-16(14)12-18-7-3-8-19-17-20-9-4-10-21-17/h1-2,5-6,14,16,18,22H,3-4,7-12H2,(H2,19,20,21)","OC1Cc2ccccc2OC1CNCCCN=C1NCCCN1","BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2",23270,"ALNIDITAN","152317-89-0","QVSXOXCYXPQXMF-UHFFFAOYSA-N","AABGMXZSBAIYTN-UHFFFAOYSA-N","InChI=1S/C17H26N4O2/c22-14-11-13-5-1-2-6-15(13)23-16(14)12-18-7-3-8-19-17-20-9-4-10-21-17/h1-2,5-6,14,16,18,22H,3-4,7-12H2,(H2,19,20,21)","OC1Cc2ccccc2OC1CNCCCN=C1NCCCN1","AABGMXZSBAIYTN-UHFFFAOYSA-N","InChI=1S/C17H26N4O2/c22-14-11-13-5-1-2-6-15(13)23-16(14)12-18-7-3-8-19-17-20-9-4-10-21-17/h1-2,5-6,14,16,18,22H,3-4,7-12H2,(H2,19,20,21)","OC1Cc2ccccc2OC1CNCCCN=C1NCCCN1","C17H26N4O2",1.569,0,318.205576112,319.212852564,341.194797192,336.23940167,317.19829966,377.219429028]
["BTM23",null,null,"AABHPRCOXRWOPR-UHFFFAOYSA-N","InChI=1S/C14H14ClN3O2/c1-8-7-12(19)17-18-13(8)10-3-5-11(6-4-10)16-14(20)9(2)15/h3-6,8,13H,2,7H2,1H3,(H,16,20)","CC1CC(=O)N=NC1c1ccc(cc1)NC(=O)C(=C)Cl","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",108016,"AMIPIZONE","69635-63-8","XLPRXUBGRAQWEY-UHFFFAOYSA-N","AABHPRCOXRWOPR-UHFFFAOYSA-N","InChI=1S/C14H14ClN3O2/c1-8-7-12(19)17-18-13(8)10-3-5-11(6-4-10)16-14(20)9(2)15/h3-6,8,13H,2,7H2,1H3,(H,16,20)","CC1CC(=O)N=NC1c1ccc(cc1)NC(=O)C(=C)Cl","AABHPRCOXRWOPR-UHFFFAOYSA-N","InChI=1S/C14H14ClN3O2/c1-8-7-12(19)17-18-13(8)10-3-5-11(6-4-10)16-14(20)9(2)15/h3-6,8,13H,2,7H2,1H3,(H,16,20)","CC1CC(=O)N=NC1c1ccc(cc1)NC(=O)C(=C)Cl","C14H14Cl1N3O2",2.23,0,291.077454428,292.08473088,314.066675508,309.111279986,290.070177976,350.091307344]
["BTM24",null,null,"AABHTGBWLUHGOF-UHFFFAOYSA-N","InChI=1S/C18H21NO/c20-17-13-19-12-11-16(17)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-20H,11-13H2","OC1CNCCC1C(c1ccccc1)c1ccccc1","BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2",33899,"Piperidine, 4-(diphenylmethyl)-","19841-73-7","LUYLEMZRJQTGPM-UHFFFAOYSA-N","AABHTGBWLUHGOF-UHFFFAOYSA-N","InChI=1S/C18H21NO/c20-17-13-19-12-11-16(17)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-20H,11-13H2","OC1CNCCC1C(c1ccccc1)c1ccccc1","AABHTGBWLUHGOF-UHFFFAOYSA-N","InChI=1S/C18H21NO/c20-17-13-19-12-11-16(17)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-20H,11-13H2","OC1CNCCC1C(c1ccccc1)c1ccccc1","C18H21N1O1",3.319,0,267.162314302,268.169590754,290.151535382,285.19613986,266.15503785,326.176167217999]
["BTM25",null,null,"AABILZKQMVKFHP-UHFFFAOYSA-N","InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3","COC(C(C(O)(C)C)(C(=O)OCC1=CCN2(=O)C1C(CC2)OC(=O)C(=CC)C)O)C","BTMR1099;BTMR1100;BTMR1116","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine;Oxidation of nitrogen in strained ring system","CYP3A4","51548;51545;51546","Lasiocarpine","303-34-4","QHOZSLCIKHUPSU-UHFFFAOYSA-N","AABILZKQMVKFHP-UHFFFAOYSA-N","InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3","COC(C(C(O)(C)C)(C(=O)OCC1=CCN2(=O)C1C(CC2)OC(=O)C(=CC)C)O)C","AABILZKQMVKFHP-UHFFFAOYSA-N","InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3","COC(C(C(O)(C)C)(C(=O)OCC1=CCN2(=O)C1C(CC2)OC(=O)C(=CC)C)O)C","C21H33N1O8",-1.126,0,427.220617026,428.227893478,450.209838106,445.254442584,426.213340574,486.234469941999]
["BTM26",null,null,"AABJSTDARQETLM-UHFFFAOYSA-N","InChI=1S/C13H14N2O/c1-10-3-2-4-13(15-10)14-9-11-5-7-12(16)8-6-11/h2-8,16H,9H2,1H3,(H,14,15)","Oc1ccc(cc1)CNc1cccc(n1)C","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",109351,"2-Pyridinamine, 6-methyl-N-(phenylmethyl)-","70644-47-2","FJZQUYGOKRVORO-UHFFFAOYSA-N","AABJSTDARQETLM-UHFFFAOYSA-N","InChI=1S/C13H14N2O/c1-10-3-2-4-13(15-10)14-9-11-5-7-12(16)8-6-11/h2-8,16H,9H2,1H3,(H,14,15)","Oc1ccc(cc1)CNc1cccc(n1)C","AABJSTDARQETLM-UHFFFAOYSA-N","InChI=1S/C13H14N2O/c1-10-3-2-4-13(15-10)14-9-11-5-7-12(16)8-6-11/h2-8,16H,9H2,1H3,(H,14,15)","Oc1ccc(cc1)CNc1cccc(n1)C","C13H14N2O1",2.763,0,214.110613088,215.11788954,237.099834168,232.144438646,213.103336636,273.124466004]
["BTM27","Morphinan-3,6,14-triol, 4,5-epoxy-17-methyl-, (5.alpha.,6.alpha.)-",null,"AABLHGPVOULICI-UHFFFAOYSA-N","InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3","OC1CCC2(C34C1Oc1c4c(CC2N(CC3)C)ccc1O)O","BTMR1171","Reduction of ketone to alcohol","CYP2C9","116027;58624","Oxymorphone;(5?)-4,5-epoxy-3,14-dihydroxy-17-methylmorphinan-6-one hydrochloride","76-41-5;357-07-3","UQCNKQCJZOAFTQ-UHFFFAOYSA-N","AABLHGPVOULICI-UHFFFAOYSA-N","InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3","OC1CCC2(C34C1Oc1c4c(CC2N(CC3)C)ccc1O)O","AABLHGPVOULICI-UHFFFAOYSA-N","InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3","OC1CCC2(C34C1Oc1c4c(CC2N(CC3)C)ccc1O)O","C17H21N1O4",-0.166,0,303.147058162,304.154334614,326.136279242,321.18088372,302.13978171,362.160911077999]
["BTM28",null,null,"AABNIUFYXKVCDD-UHFFFAOYSA-N","InChI=1S/C24H24O/c1-17(18-7-3-2-4-8-18)15-20-16-24(19-11-13-21(25)14-12-19)23-10-6-5-9-22(20)23/h2-14,17,20,24-25H,15-16H2,1H3","Oc1ccc(cc1)C1CC(c2c1cccc2)CC(c1ccccc1)C","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2E1",124782,"1-phenyl-3-(2-phenylpropyl)indan","84255-50-5","JOJLONCHKZAGGP-UHFFFAOYSA-N","AABNIUFYXKVCDD-UHFFFAOYSA-N","InChI=1S/C24H24O/c1-17(18-7-3-2-4-8-18)15-20-16-24(19-11-13-21(25)14-12-19)23-10-6-5-9-22(20)23/h2-14,17,20,24-25H,15-16H2,1H3","Oc1ccc(cc1)C1CC(c2c1cccc2)CC(c1ccccc1)C","AABNIUFYXKVCDD-UHFFFAOYSA-N","InChI=1S/C24H24O/c1-17(18-7-3-2-4-8-18)15-20-16-24(19-11-13-21(25)14-12-19)23-10-6-5-9-22(20)23/h2-14,17,20,24-25H,15-16H2,1H3","Oc1ccc(cc1)C1CC(c2c1cccc2)CC(c1ccccc1)C","C24H24O1",7.021,0,328.182715388,329.18999184,351.171936468,346.216540946,327.175438936,387.196568304]
["BTM29",null,null,"AABPHTXVMOGKDS-UHFFFAOYSA-N","InChI=1S/C29H27F2N3O2/c1-19-25(29(36)34-15-3-2-4-26(34)32-19)14-17-33-16-13-22(18-27(33)35)28(20-5-9-23(30)10-6-20)21-7-11-24(31)12-8-21/h2-12,15,27,35H,13-14,16-18H2,1H3","Fc1ccc(cc1)C(=C1CCN(C(C1)O)CCc1c(C)nc2n(c1=O)cccc2)c1ccc(cc1)F","BTMR1070;BTMR1081","Hydroxylation of heteroalicyclic secondary carbon;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",130252,"seganserin","87729-89-3","ZGUPMFYFHHSNFK-UHFFFAOYSA-N","AABPHTXVMOGKDS-UHFFFAOYSA-N","InChI=1S/C29H27F2N3O2/c1-19-25(29(36)34-15-3-2-4-26(34)32-19)14-17-33-16-13-22(18-27(33)35)28(20-5-9-23(30)10-6-20)21-7-11-24(31)12-8-21/h2-12,15,27,35H,13-14,16-18H2,1H3","Fc1ccc(cc1)C(=C1CCN(C(C1)O)CCc1c(C)nc2n(c1=O)cccc2)c1ccc(cc1)F","AABPHTXVMOGKDS-UHFFFAOYSA-N","InChI=1S/C29H27F2N3O2/c1-19-25(29(36)34-15-3-2-4-26(34)32-19)14-17-33-16-13-22(18-27(33)35)28(20-5-9-23(30)10-6-20)21-7-11-24(31)12-8-21/h2-12,15,27,35H,13-14,16-18H2,1H3","Fc1ccc(cc1)C(=C1CCN(C(C1)O)CCc1c(C)nc2n(c1=O)cccc2)c1ccc(cc1)F","C29H27F2N3O2",5.155,0,487.207133534,488.214409986,510.196354614,505.240959092,486.199857082,546.220986449999]
["BTM30",null,null,"AABUKPRZEYOSSA-UHFFFAOYSA-N","InChI=1S/C11H9Cl3O4/c12-7-5-9(14)10(6-8(7)13)17-3-1-11(16)18-4-2-15/h2,5-6H,1,3-4H2","Clc1cc(Cl)c(cc1OCCC(=O)OCC=O)Cl","BTMR1129","O-Dealkylation of dialkylether","CYP1A2;CYP2C19;CYP3A4",51714,"Silvex 2-butoxyethyl ester","30387-70-3","WERRVXJNLSIJED-UHFFFAOYSA-N","AABUKPRZEYOSSA-UHFFFAOYSA-N","InChI=1S/C11H9Cl3O4/c12-7-5-9(14)10(6-8(7)13)17-3-1-11(16)18-4-2-15/h2,5-6H,1,3-4H2","Clc1cc(Cl)c(cc1OCCC(=O)OCC=O)Cl","AABUKPRZEYOSSA-UHFFFAOYSA-N","InChI=1S/C11H9Cl3O4/c12-7-5-9(14)10(6-8(7)13)17-3-1-11(16)18-4-2-15/h2,5-6H,1,3-4H2","Clc1cc(Cl)c(cc1OCCC(=O)OCC=O)Cl","C11H9Cl3O4",3.46,0,309.956641898,310.96391835,332.945862978,327.990467456,308.949365446,368.970494814]
["BTM31",null,null,"AABVESNNRCGVQW-UHFFFAOYSA-N","InChI=1S/C18H21NO/c1-19-13-12-18(15-7-3-2-4-8-15)11-10-14-6-5-9-16(20)17(14)18/h2-9,19-20H,10-13H2,1H3","CNCCC1(CCc2c1c(O)ccc2)c1ccccc1","BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",142585,"1-[2-(dimethylamino)ethyl]-1-phenylindan-7-ol","97635-49-9","GVHLOYFXYLRLDQ-UHFFFAOYSA-N","AABVESNNRCGVQW-UHFFFAOYSA-N","InChI=1S/C18H21NO/c1-19-13-12-18(15-7-3-2-4-8-15)11-10-14-6-5-9-16(20)17(14)18/h2-9,19-20H,10-13H2,1H3","CNCCC1(CCc2c1c(O)ccc2)c1ccccc1","AABVESNNRCGVQW-UHFFFAOYSA-N","InChI=1S/C18H21NO/c1-19-13-12-18(15-7-3-2-4-8-15)11-10-14-6-5-9-16(20)17(14)18/h2-9,19-20H,10-13H2,1H3","CNCCC1(CCc2c1c(O)ccc2)c1ccccc1","C18H21N1O1",4.047,0,267.162314302,268.169590754,290.151535382,285.19613986,266.15503785,326.176167217999]
["BTM32","(4-hydroxyphenyl)-[2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methanone",null,"AABVOQWCRNMZEW-UHFFFAOYSA-N","InChI=1S/C22H24N2O3/c1-16-21(22(26)17-6-8-18(25)9-7-17)19-4-2-3-5-20(19)24(16)11-10-23-12-14-27-15-13-23/h2-9,25H,10-15H2,1H3","Oc1ccc(cc1)C(=O)c1c(C)n(c2c1cccc2)CCN1CCOCC1","BTMR0052;BTMR1132;BTMR1133;BTMR1131","O-Dealkylation;O-Aryl dealkylation not adjacent to substituted carbon;O-Aryl demethylation;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",134777,"Pravadoline","92623-83-1","MEUQWHZOUDZXHH-UHFFFAOYSA-N","AABVOQWCRNMZEW-UHFFFAOYSA-N","InChI=1S/C22H24N2O3/c1-16-21(22(26)17-6-8-18(25)9-7-17)19-4-2-3-5-20(19)24(16)11-10-23-12-14-27-15-13-23/h2-9,25H,10-15H2,1H3","Oc1ccc(cc1)C(=O)c1c(C)n(c2c1cccc2)CCN1CCOCC1","AABVOQWCRNMZEW-UHFFFAOYSA-N","InChI=1S/C22H24N2O3/c1-16-21(22(26)17-6-8-18(25)9-7-17)19-4-2-3-5-20(19)24(16)11-10-23-12-14-27-15-13-23/h2-9,25H,10-15H2,1H3","Oc1ccc(cc1)C(=O)c1c(C)n(c2c1cccc2)CCN1CCOCC1","C22H24N2O3",3.234,0,364.178692648,365.1859691,387.167913728,382.212518206,363.171416196,423.192545563999]
["BTM33",null,null,"AABWHEKNKSVIDX-FOCLMDBBSA-N","InChI=1S/C13H13N3O2/c1-17-10-7-9(12-13(18-12)11(10)14)16-15-8-5-3-2-4-6-8/h2-7,12-13H,14H2,1H3/b16-15+","COC1=C(N)C2C(C(=C1)/N=N/c1ccccc1)O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",58186,"4-Amino-3-methoxyazobenzene","3544-23-8","BQDAFHDHPLPCLC-UHFFFAOYSA-N","ARMCITKQXXPZAB-BHQAMNFOSA-N","InChI=1S/C13H13N3O2/c1-17-10-7-9(12-13(18-12)11(10)14)16-15-8-5-3-2-4-6-8/h2-7,10,12-14H,1H3/b14-11?,16-15+","COC1C=C(/N=N/c2ccccc2)C2C(C1=N)O2","ARMCITKQXXPZAB-UHFFFAOYSA-N","InChI=1S/C13H13N3O2/c1-17-10-7-9(12-13(18-12)11(10)14)16-15-8-5-3-2-4-6-8/h2-7,10,12-14H,1H3","COC1C=C(N=Nc2ccccc2)C2C(C1=N)O2","C13H13N3O2",1.919,0,243.100776686,244.108053138,266.089997766,261.134602244,242.093500234,302.114629602]
["BTM34","2,5-dimethyl-3-prop-1-en-2-ylpyrazine",null,"AABXWEMFIZXICZ-UHFFFAOYSA-N","InChI=1S/C9H12N2/c1-6(2)9-8(4)10-5-7(3)11-9/h5H,1H2,2-4H3","Cc1cnc(c(n1)C(=C)C)C","BTMR1190","Terminal desaturation","CYP1A2;CYP2A6;CYP2D6;CYP3A4",65021,"2,5-Dimethyl-3-isopropylpyrazine","40790-20-3","NJTFLPVGROFSPU-UHFFFAOYSA-N","AABXWEMFIZXICZ-UHFFFAOYSA-N","InChI=1S/C9H12N2/c1-6(2)9-8(4)10-5-7(3)11-9/h5H,1H2,2-4H3","Cc1cnc(c(n1)C(=C)C)C","AABXWEMFIZXICZ-UHFFFAOYSA-N","InChI=1S/C9H12N2/c1-6(2)9-8(4)10-5-7(3)11-9/h5H,1H2,2-4H3","Cc1cnc(c(n1)C(=C)C)C","C9H12N2",0.932999999999999,0,148.100048404,149.107324856,171.089269484,166.133873962,147.092771952,207.11390132]
["BTM35",null,null,"AABZJLILRWAEFL-UHFFFAOYSA-N","InChI=1S/C8H8Cl3O5P/c1-14-17(13,15-2)16-8-5(10)3-4(9)6(11)7(8)12/h3,12H,1-2H3","COP(=O)(Oc1c(Cl)cc(c(c1O)Cl)Cl)OC","BTMR1040;BTMR1039","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",63935,"Dimethyl 2,4,5-trichlorophenyl phosphate","3983-45-7","XWMMHXRGYYPFAV-UHFFFAOYSA-N","AABZJLILRWAEFL-UHFFFAOYSA-N","InChI=1S/C8H8Cl3O5P/c1-14-17(13,15-2)16-8-5(10)3-4(9)6(11)7(8)12/h3,12H,1-2H3","COP(=O)(Oc1c(Cl)cc(c(c1O)Cl)Cl)OC","AABZJLILRWAEFL-UHFFFAOYSA-N","InChI=1S/C8H8Cl3O5P/c1-14-17(13,15-2)16-8-5(10)3-4(9)6(11)7(8)12/h3,12H,1-2H3","COP(=O)(Oc1c(Cl)cc(c(c1O)Cl)Cl)OC","C8H8Cl3O5P1",2.41899999999999,0,319.917492976,320.924769428,342.906714056,337.951318534,318.910216524,378.931345891999]
["BTM36",null,null,"AABZRUCFXCYFNW-UHFFFAOYSA-N","InChI=1S/C34H26N6O13S3/c1-16-25(54(44,45)46)15-24(33-32(16)53-33)38-40-29-27(56(50,51)52)14-18-12-21(8-10-23(18)31(29)42)36-34(43)35-20-7-9-22-17(11-20)13-26(55(47,48)49)28(30(22)41)39-37-19-5-3-2-4-6-19/h2-15,28-29,32-33H,1H3,(H2,35,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)","O=C(Nc1ccc2c(c1)C=C(C(C2=O)N=Nc1ccccc1)S(=O)(=O)O)Nc1ccc2c(c1)C=C(C(C2=O)N=NC1=CC(=C(C2C1O2)C)S(=O)(=O)O)S(=O)(=O)O","BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",137173,"4-hydroxy-7-[[[[5-hydroxy-6-[(4-methyl-3-sulphophenyl)azo]-7-sulpho-2-naphthyl]amino]carbonyl]amino]-3-(phenylazo)naphthalene-2-sulphonic acid","93940-48-8","PMQSXUJFKKAGGD-UHFFFAOYSA-N","AABZRUCFXCYFNW-UHFFFAOYSA-N","InChI=1S/C34H26N6O13S3/c1-16-25(54(44,45)46)15-24(33-32(16)53-33)38-40-29-27(56(50,51)52)14-18-12-21(8-10-23(18)31(29)42)36-34(43)35-20-7-9-22-17(11-20)13-26(55(47,48)49)28(30(22)41)39-37-19-5-3-2-4-6-19/h2-15,28-29,32-33H,1H3,(H2,35,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)","O=C(Nc1ccc2c(c1)C=C(C(C2=O)N=Nc1ccccc1)S(=O)(=O)O)Nc1ccc2c(c1)C=C(C(C2=O)N=NC1=CC(=C(C2C1O2)C)S(=O)(=O)O)S(=O)(=O)O","AABZRUCFXCYFNW-UHFFFAOYSA-N","InChI=1S/C34H26N6O13S3/c1-16-25(54(44,45)46)15-24(33-32(16)53-33)38-40-29-27(56(50,51)52)14-18-12-21(8-10-23(18)31(29)42)36-34(43)35-20-7-9-22-17(11-20)13-26(55(47,48)49)28(30(22)41)39-37-19-5-3-2-4-6-19/h2-15,28-29,32-33H,1H3,(H2,35,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)","O=C(Nc1ccc2c(c1)C=C(C(C2=O)N=Nc1ccccc1)S(=O)(=O)O)Nc1ccc2c(c1)C=C(C(C2=O)N=NC1=CC(=C(C2C1O2)C)S(=O)(=O)O)S(=O)(=O)O","C34H26N6O13S3",0.106999999999999,0,822.071997142,823.079273594,845.061218222,840.1058227,821.06472069,881.085850058]
["BTM37",null,null,"AACAWJHLUFUCOA-UHFFFAOYSA-N","InChI=1S/C17H24N2O4/c1-4-22-9-19-12(8-11-6-5-7-13-15(11)23-13)14(10(2)3)16(20)18-17(19)21/h5-7,10,12-15H,4,8-9H2,1-3H3,(H,18,20,21)","CCOCN1C(=O)N=C(C(C1CC1=CC=CC2C1O2)C(C)C)O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",22526,"6-benzyl-1-(ethoxymethyl)-5-isopropyluracil","149950-60-7","MLILORUFDVLTSP-UHFFFAOYSA-N","AACAWJHLUFUCOA-UHFFFAOYSA-N","InChI=1S/C17H24N2O4/c1-4-22-9-19-12(8-11-6-5-7-13-15(11)23-13)14(10(2)3)16(20)18-17(19)21/h5-7,10,12-15H,4,8-9H2,1-3H3,(H,18,20,21)","CCOCN1C(=O)N=C(C(C1CC1=CC=CC2C1O2)C(C)C)O","AACAWJHLUFUCOA-UHFFFAOYSA-N","InChI=1S/C17H24N2O4/c1-4-22-9-19-12(8-11-6-5-7-13-15(11)23-13)14(10(2)3)16(20)18-17(19)21/h5-7,10,12-15H,4,8-9H2,1-3H3,(H,18,20,21)","CCOCN1C(=O)N=C(C(C1CC1=CC=CC2C1O2)C(C)C)O","C17H24N2O4",1.243,0,320.173607268,321.18088372,343.162828348,338.207432826,319.166330816,379.187460184]
["BTM38",null,null,"AACCBVMBZOBALF-CYYJNZCTSA-N","InChI=1S/C63H111N11O13/c1-26-27-28-40(14)51(76)50-56(80)67-48(38(10)11)60(84)68(19)33-47(75)69(20)43(29-34(2)3)55(79)66-49(39(12)13)61(85)70(21)44(30-35(4)5)54(78)64-41(15)53(77)65-42(16)57(81)71(22)45(31-36(6)7)58(82)72(23)46(32-37(8)9)59(83)74(25)52(63(17,18)87)62(86)73(50)24/h26-27,34-46,48-50,52,87H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+","C/C=C/CC(C(=O)C1C(=NC(C(C)C)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=NC(C(=NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(O)(C)C)C)CC(C)C)C)CC(C)C)C)C)O)C)O)O)O)C","BTMR1075;BTMR0053","Hydroxylation of penultimate aliphatic tertiary carbon;Hydroxylation of alkyl methine","CYP3A4",10821,"valspodar","121584-18-7","YJDYDFNKCBANTM-UHFFFAOYSA-N","AACCBVMBZOBALF-CYYJNZCTSA-N","InChI=1S/C63H111N11O13/c1-26-27-28-40(14)51(76)50-56(80)67-48(38(10)11)60(84)68(19)33-47(75)69(20)43(29-34(2)3)55(79)66-49(39(12)13)61(85)70(21)44(30-35(4)5)54(78)64-41(15)53(77)65-42(16)57(81)71(22)45(31-36(6)7)58(82)72(23)46(32-37(8)9)59(83)74(25)52(63(17,18)87)62(86)73(50)24/h26-27,34-46,48-50,52,87H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+","C/C=C/CC(C(=O)C1C(=NC(C(C)C)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=NC(C(=NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(O)(C)C)C)CC(C)C)C)CC(C)C)C)C)O)C)O)O)O)C","AACCBVMBZOBALF-UHFFFAOYSA-N","InChI=1S/C63H111N11O13/c1-26-27-28-40(14)51(76)50-56(80)67-48(38(10)11)60(84)68(19)33-47(75)69(20)43(29-34(2)3)55(79)66-49(39(12)13)61(85)70(21)44(30-35(4)5)54(78)64-41(15)53(77)65-42(16)57(81)71(22)45(31-36(6)7)58(82)72(23)46(32-37(8)9)59(83)74(25)52(63(17,18)87)62(86)73(50)24/h26-27,34-46,48-50,52,87H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)","CC=CCC(C(=O)C1C(=NC(C(C)C)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=NC(C(=NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(O)(C)C)C)CC(C)C)C)CC(C)C)C)C)O)C)O)O)O)C","C63H111N11O13",6.347,0,1229.836282722,1230.843559174,1252.825503802,1247.87010828,1228.82900627,1288.850135638]
["BTM39",null,null,"AACCTBDDZWSLAC-UHFFFAOYSA-N","InChI=1S/C8H11N3O2/c9-8-10-5(4-1-2-4)3-6(11-8)7(12)13/h3-4,7,12-13H,1-2H2,(H2,9,10,11)","OC(c1cc([nH]c(=N)n1)C1CC1)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP3A4",144938,"(2-Amino-6-cyclopropyl-pyrimidin-4-yl)-methanol","NA","SPGFTSNGXQXBSO-UHFFFAOYSA-N","AACCTBDDZWSLAC-UHFFFAOYSA-N","InChI=1S/C8H11N3O2/c9-8-10-5(4-1-2-4)3-6(11-8)7(12)13/h3-4,7,12-13H,1-2H2,(H2,9,10,11)","OC(c1cc([nH]c(=N)n1)C1CC1)O","AACCTBDDZWSLAC-UHFFFAOYSA-N","InChI=1S/C8H11N3O2/c9-8-10-5(4-1-2-4)3-6(11-8)7(12)13/h3-4,7,12-13H,1-2H2,(H2,9,10,11)","OC(c1cc([nH]c(=N)n1)C1CC1)O","C8H11N3O2",0.151999999999999,0,181.085126622,182.092403074,204.074347702,199.11895218,180.07785017,240.098979537999]
["BTM40",null,null,"AACGBWDUYAPNPT-UHFFFAOYSA-N","InChI=1S/C18H16F2N2O4S/c19-8-1-2-9(11(20)5-8)12-6-27-18(21-12)22-16(24)15-10-3-7(4-13(10)23)14(15)17(25)26/h1-2,5-7,10,13-15,23H,3-4H2,(H,25,26)(H,21,22,24)","OC1CC2CC1C(C2C(=O)O)C(=Nc1scc(n1)c1ccc(cc1F)F)O","BTMR1068;BTMR1067","Hydroxylation of alicyclic secondary carbon","CYP2C8;CYP2C9;CYP2C19;CYP3A4",89902,"Phenyl cyanoacetate","6131-48-2","FMOYQCTWRYPGEZ-UHFFFAOYSA-N","AACGBWDUYAPNPT-UHFFFAOYSA-N","InChI=1S/C18H16F2N2O4S/c19-8-1-2-9(11(20)5-8)12-6-27-18(21-12)22-16(24)15-10-3-7(4-13(10)23)14(15)17(25)26/h1-2,5-7,10,13-15,23H,3-4H2,(H,25,26)(H,21,22,24)","OC1CC2CC1C(C2C(=O)O)C(=Nc1scc(n1)c1ccc(cc1F)F)O","AACGBWDUYAPNPT-UHFFFAOYSA-N","InChI=1S/C18H16F2N2O4S/c19-8-1-2-9(11(20)5-8)12-6-27-18(21-12)22-16(24)15-10-3-7(4-13(10)23)14(15)17(25)26/h1-2,5-7,10,13-15,23H,3-4H2,(H,25,26)(H,21,22,24)","OC1CC2CC1C(C2C(=O)O)C(=Nc1scc(n1)c1ccc(cc1F)F)O","C18H16F2N2O4S1",1.937,0,394.079884142,395.087160594,417.069105222,412.1137097,393.07260769,453.093737058]
["BTM41",null,null,"AACGMWWKJIWIEC-UHFFFAOYSA-N","InChI=1S/C13H12N2O4/c1-2-9(16)13(8-6-4-3-5-7-8)10(17)14-12(19)15-11(13)18/h2-7,9,16H,1H2,(H2,14,15,17,18,19)","C=CC(C1(C(=NC(=O)N=C1O)O)c1ccccc1)O","BTMR1091;BTMR0071","Allylic hydroxylation","CYP1A2;CYP2C9;CYP2C19;CYP2B6;CYP2D6;CYP3A4",8065,"Phenallymal","115-43-5","WOIGZSBYKGQJGL-UHFFFAOYSA-N","AACGMWWKJIWIEC-UHFFFAOYSA-N","InChI=1S/C13H12N2O4/c1-2-9(16)13(8-6-4-3-5-7-8)10(17)14-12(19)15-11(13)18/h2-7,9,16H,1H2,(H2,14,15,17,18,19)","C=CC(C1(C(=NC(=O)N=C1O)O)c1ccccc1)O","AACGMWWKJIWIEC-UHFFFAOYSA-N","InChI=1S/C13H12N2O4/c1-2-9(16)13(8-6-4-3-5-7-8)10(17)14-12(19)15-11(13)18/h2-7,9,16H,1H2,(H2,14,15,17,18,19)","C=CC(C1(C(=NC(=O)N=C1O)O)c1ccccc1)O","C13H12N2O4",2.182,0,260.079706884,261.086983336,283.068927964,278.113532442,259.072430432,319.0935598]
["BTM42",null,null,"AACHPUXRPVQGDT-UHFFFAOYSA-N","InChI=1S/C16H10N2O3S2/c19-9-4-2-1-3-7(9)13-17-15-16(22-13)18-14(23-15)8-5-6-10-12(21-10)11(8)20/h1-8,10,12H","O=C1C=CC=CC1c1sc2c(n1)sc(n2)C1C=CC2C(C1=O)O2","BTMR0110","Epoxidation of alkene","CYP1A2;CYP2D6;CYP3A4",3233,"NULL","10398-63-7","SAUFWZYAEKTNKR-UHFFFAOYSA-N","AACHPUXRPVQGDT-UHFFFAOYSA-N","InChI=1S/C16H10N2O3S2/c19-9-4-2-1-3-7(9)13-17-15-16(22-13)18-14(23-15)8-5-6-10-12(21-10)11(8)20/h1-8,10,12H","O=C1C=CC=CC1c1sc2c(n1)sc(n2)C1C=CC2C(C1=O)O2","AACHPUXRPVQGDT-UHFFFAOYSA-N","InChI=1S/C16H10N2O3S2/c19-9-4-2-1-3-7(9)13-17-15-16(22-13)18-14(23-15)8-5-6-10-12(21-10)11(8)20/h1-8,10,12H","O=C1C=CC=CC1c1sc2c(n1)sc(n2)C1C=CC2C(C1=O)O2","C16H10N2O3S2",-0.198999999999999,0,342.01328366,343.020560112,365.00250474,360.047109218,341.006007208,401.027136576]
["BTM43","3-hydroxypropyl-trimethylazanium",null,"AACHVWXCVWWMSI-UHFFFAOYSA-N","InChI=1S/C6H16NO/c1-7(2,3)5-4-6-8/h8H,4-6H2,1-3H3/q+1","OCCC[N+](C)(C)C","BTMR1129","O-Dealkylation of dialkylether","CYP2D6;CYP3A4",40160,"Stearoxypropyltrimonium chloride","23328-71-4","OWMLFDGBZCHKOL-UHFFFAOYSA-N","AACHVWXCVWWMSI-UHFFFAOYSA-N","InChI=1S/C6H16NO/c1-7(2,3)5-4-6-8/h8H,4-6H2,1-3H3/q+1","OCCC[N+](C)(C)C","AACHVWXCVWWMSI-UHFFFAOYSA-N","InChI=1S/C6H16NO/c1-7(2,3)5-4-6-8/h8H,4-6H2,1-3H3/q+1","OCCC[N+](C)(C)C","C6H16N1O1",-0.479,1,118.123189142,119.130465594,141.112410222,136.1570147,117.11591269,177.137042057999]
["BTM44",null,null,"AACHWMGZLYZRPG-UHFFFAOYSA-N","InChI=1S/C13H21NO2/c1-5-14(16,6-2)9-12-7-11(4)13(15)8-10(12)3/h7-8,15H,5-6,9H2,1-4H3","CCN(=O)(Cc1cc(C)c(cc1C)O)CC","BTMR1100","N-Oxidation of aliphatic tertiary amine","CYP1A2;CYP2D6;CYP3A4",107594,"4-(Diethylaminomethyl)-2,5-xylenol","69286-57-3","XWLYWWDJKAPLDA-UHFFFAOYSA-N","AACHWMGZLYZRPG-UHFFFAOYSA-N","InChI=1S/C13H21NO2/c1-5-14(16,6-2)9-12-7-11(4)13(15)8-10(12)3/h7-8,15H,5-6,9H2,1-4H3","CCN(=O)(Cc1cc(C)c(cc1C)O)CC","AACHWMGZLYZRPG-UHFFFAOYSA-N","InChI=1S/C13H21NO2/c1-5-14(16,6-2)9-12-7-11(4)13(15)8-10(12)3/h7-8,15H,5-6,9H2,1-4H3","CCN(=O)(Cc1cc(C)c(cc1C)O)CC","C13H21N1O2",1.474,0,223.157228922,224.164505374,246.146450002,241.19105448,222.14995247,282.171081837999]
["BTM45","4,6-bis(phenylmethyl)benzene-1,3-diol",null,"AACIJMPXPWMUPT-UHFFFAOYSA-N","InChI=1S/C20H18O2/c21-19-14-20(22)18(12-16-9-5-2-6-10-16)13-17(19)11-15-7-3-1-4-8-15/h1-10,13-14,21-22H,11-12H2","Oc1cc(O)c(cc1Cc1ccccc1)Cc1ccccc1","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",102300,"Phenol, 2,4(or 2,6)-bis(phenylmethyl)-","68084-54-8","YZKPJAZHLHPYBZ-UHFFFAOYSA-N","AACIJMPXPWMUPT-UHFFFAOYSA-N","InChI=1S/C20H18O2/c21-19-14-20(22)18(12-16-9-5-2-6-10-16)13-17(19)11-15-7-3-1-4-8-15/h1-10,13-14,21-22H,11-12H2","Oc1cc(O)c(cc1Cc1ccccc1)Cc1ccccc1","AACIJMPXPWMUPT-UHFFFAOYSA-N","InChI=1S/C20H18O2/c21-19-14-20(22)18(12-16-9-5-2-6-10-16)13-17(19)11-15-7-3-1-4-8-15/h1-10,13-14,21-22H,11-12H2","Oc1cc(O)c(cc1Cc1ccccc1)Cc1ccccc1","C20H18O2",4.72,0,290.130679816,291.137956268,313.119900896,308.164505374,289.123403364,349.144532732]
["BTM46",null,null,"AACIVOHKXKMQHR-UHFFFAOYSA-N","InChI=1S/C13H8ClNO2S/c14-7-1-4-11-9(5-7)13(17)15-10-3-2-8(16)6-12(10)18-11/h1-6,16H,(H,15,17)","Clc1ccc2c(c1)C(=Nc1c(S2)cc(cc1)O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",144735,"2-chloro-11(10H)-one-dibenzo[b,f][1,4]thiazepin","NA","UHOLKGDSZJQEEB-UHFFFAOYSA-N","AACIVOHKXKMQHR-UHFFFAOYSA-N","InChI=1S/C13H8ClNO2S/c14-7-1-4-11-9(5-7)13(17)15-10-3-2-8(16)6-12(10)18-11/h1-6,16H,(H,15,17)","Clc1ccc2c(c1)C(=Nc1c(S2)cc(cc1)O)O","AACIVOHKXKMQHR-UHFFFAOYSA-N","InChI=1S/C13H8ClNO2S/c14-7-1-4-11-9(5-7)13(17)15-10-3-2-8(16)6-12(10)18-11/h1-6,16H,(H,15,17)","Clc1ccc2c(c1)C(=Nc1c(S2)cc(cc1)O)O","C13H8Cl1N1O2S1",3.684,0,276.996426946,278.003703398,299.985648026,295.030252504,275.989150494,336.010279861999]
["BTM47","methyl 4-hydroxypiperidine-1-carboxylate",null,"AACMIVJLZDJLSX-UHFFFAOYSA-N","InChI=1S/C7H13NO3/c1-11-7(10)8-4-2-6(9)3-5-8/h6,9H,2-5H2,1H3","COC(=O)N1CCC(CC1)O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",51030,"Methyl 4-oxopiperidine-1-carboxylate","29976-54-3","HOEOMWYFJBSYSF-UHFFFAOYSA-N","AACMIVJLZDJLSX-UHFFFAOYSA-N","InChI=1S/C7H13NO3/c1-11-7(10)8-4-2-6(9)3-5-8/h6,9H,2-5H2,1H3","COC(=O)N1CCC(CC1)O","AACMIVJLZDJLSX-UHFFFAOYSA-N","InChI=1S/C7H13NO3/c1-11-7(10)8-4-2-6(9)3-5-8/h6,9H,2-5H2,1H3","COC(=O)N1CCC(CC1)O","C7H13N1O3",-0.143,0,159.089543286,160.096819738,182.078764366,177.123368844,158.082266834,218.103396202]
["BTM48","2-amino-6-nitrophenol","603-87-2","AACMNEWXGKOJJK-UHFFFAOYSA-N","InChI=1S/C6H6N2O3/c7-4-2-1-3-5(6(4)9)8(10)11/h1-3,9H,7H2","O=N(=O)c1cccc(c1O)N","BTMR0052;BTMR1131;BTMR1045;BTMR1046","O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon;Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2A6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4","126505;55348","Benzenamine, 2-methoxy-3-nitro-;3-nitroanilinium chloride","85-45-0;33240-96-9","GVBUHJSIDPIOBZ-UHFFFAOYSA-N;XJCVRTZCHMZPBD-UHFFFAOYSA-N","AACMNEWXGKOJJK-UHFFFAOYSA-N","InChI=1S/C6H6N2O3/c7-4-2-1-3-5(6(4)9)8(10)11/h1-3,9H,7H2","[O-][N+](=O)c1cccc(c1O)N","AACMNEWXGKOJJK-UHFFFAOYSA-N","InChI=1S/C6H6N2O3/c7-4-2-1-3-5(6(4)9)8(10)11/h1-3,9H,7H2","[O-][N+](=O)c1cccc(c1O)N","C6H6N2O3",1.978,0,154.037842072,155.045118524,177.027063152,172.07166763,153.03056562,213.051694988]
["BTM49","trimethyl-(oxiran-2-ylmethoxy)silane",null,"AACMXYCXYZGNBT-UHFFFAOYSA-N","InChI=1S/C6H14O2Si/c1-9(2,3)8-5-6-4-7-6/h6H,4-5H2,1-3H3","C[Si](OCC1OC1)(C)C","BTMR0109","Epoxidation of alkene","CYP2C8;CYP2C9;CYP2D6;CYP2E1",30642,"Trimethyl(2-propenyloxy)silane","18146-00-4","MNMVKGDEKPPREK-UHFFFAOYSA-N","AACMXYCXYZGNBT-UHFFFAOYSA-N","InChI=1S/C6H14O2Si/c1-9(2,3)8-5-6-4-7-6/h6H,4-5H2,1-3H3","C[Si](OCC1OC1)(C)C","AACMXYCXYZGNBT-UHFFFAOYSA-N","InChI=1S/C6H14O2Si/c1-9(2,3)8-5-6-4-7-6/h6H,4-5H2,1-3H3","C[Si](OCC1OC1)(C)C","C6H14O2Si1",1.273,0,146.076306178,147.08358263,169.065527258,164.110131736,145.069029726,205.090159094]
["BTM50","1,2,3,4-tetrahydroquinolin-5-ol","61468-43-7","AACROBBFQRNFHE-UHFFFAOYSA-N","InChI=1S/C9H11NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1,4-5,10-11H,2-3,6H2","Oc1cccc2c1CCCN2","BTMR1032","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4",94313,"1,2,3,4-Tetrahydroquinoline","635-46-1","LBUJPTNKIBCYBY-UHFFFAOYSA-N","AACROBBFQRNFHE-UHFFFAOYSA-N","InChI=1S/C9H11NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1,4-5,10-11H,2-3,6H2","Oc1cccc2c1CCCN2","AACROBBFQRNFHE-UHFFFAOYSA-N","InChI=1S/C9H11NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1,4-5,10-11H,2-3,6H2","Oc1cccc2c1CCCN2","C9H11N1O1",1.46599999999999,0,149.084063982,150.091340434,172.073285062,167.11788954,148.07678753,208.097916898]
["BTM51",null,null,"AACRZRJWDNKCCB-QJGAVIKSSA-N","InChI=1S/C41H41Cl3N6O5/c1-8-40(3,4)25-17-18-32(28(20-25)41(5,6)9-2)55-23-34(51)45-27-14-12-13-24(19-27)38(52)46-37-35(48-47-31-15-10-11-16-33(31)54-7)39(53)50(49-37)36-29(43)21-26(42)22-30(36)44/h9-22,35H,2,8,23H2,1,3-7H3,(H,45,51)(H,46,49,52)/b48-47+","C=CC(c1cc(ccc1OCC(=Nc1cccc(c1)C(=O)N=C1NN(C(=O)C1/N=N/c1ccccc1OC)c1c(Cl)cc(cc1Cl)Cl)O)C(CC)(C)C)(C)C","BTMR1190","Terminal desaturation","CYP2C9;CYP2D6;CYP3A4",81112,"3-[[[2,4-bis(tert-pentyl)phenoxy]acetyl]amino]-N-[4,5-dihydro-4-[(methoxyphenyl)azo]-5-oxo-1-(2,4,6-trichlorophenyl)-1H-pyrazol-3-yl]benzamide","55664-78-3","NFEPASHQYDHYMK-UHFFFAOYSA-N","AACRZRJWDNKCCB-QJGAVIKSSA-N","InChI=1S/C41H41Cl3N6O5/c1-8-40(3,4)25-17-18-32(28(20-25)41(5,6)9-2)55-23-34(51)45-27-14-12-13-24(19-27)38(52)46-37-35(48-47-31-15-10-11-16-33(31)54-7)39(53)50(49-37)36-29(43)21-26(42)22-30(36)44/h9-22,35H,2,8,23H2,1,3-7H3,(H,45,51)(H,46,49,52)/b48-47+","C=CC(c1cc(ccc1OCC(=Nc1cccc(c1)C(=O)N=C1NN(C(=O)C1/N=N/c1ccccc1OC)c1c(Cl)cc(cc1Cl)Cl)O)C(CC)(C)C)(C)C","AACRZRJWDNKCCB-UHFFFAOYSA-N","InChI=1S/C41H41Cl3N6O5/c1-8-40(3,4)25-17-18-32(28(20-25)41(5,6)9-2)55-23-34(51)45-27-14-12-13-24(19-27)38(52)46-37-35(48-47-31-15-10-11-16-33(31)54-7)39(53)50(49-37)36-29(43)21-26(42)22-30(36)44/h9-22,35H,2,8,23H2,1,3-7H3,(H,45,51)(H,46,49,52)","C=CC(c1cc(ccc1OCC(=Nc1cccc(c1)C(=O)N=C1NN(C(=O)C1N=Nc1ccccc1OC)c1c(Cl)cc(cc1Cl)Cl)O)C(CC)(C)C)(C)C","C41H41Cl3N6O5",13.048,0,802.220401602,803.227678054,825.209622682,820.25422716,801.21312515,861.234254518]
["BTM52",null,null,"AACSOHHHHWSWPR-UHFFFAOYSA-N","InChI=1S/C15H25NO4/c17-8-4-2-1-3-7-16-10-15(20)12-5-6-14(19)13(9-12)11-18/h5-6,9,15-20H,1-4,7-8,10-11H2","OCCCCCCNCC(c1ccc(c(c1)CO)O)O","BTMR1129","O-Dealkylation of dialkylether","CYP2D6;CYP3A4",131242,"Salmeterol","89365-50-4","GIIZNNXWQWCKIB-UHFFFAOYSA-N","AACSOHHHHWSWPR-UHFFFAOYSA-N","InChI=1S/C15H25NO4/c17-8-4-2-1-3-7-16-10-15(20)12-5-6-14(19)13(9-12)11-18/h5-6,9,15-20H,1-4,7-8,10-11H2","OCCCCCCNCC(c1ccc(c(c1)CO)O)O","AACSOHHHHWSWPR-UHFFFAOYSA-N","InChI=1S/C15H25NO4/c17-8-4-2-1-3-7-16-10-15(20)12-5-6-14(19)13(9-12)11-18/h5-6,9,15-20H,1-4,7-8,10-11H2","OCCCCCCNCC(c1ccc(c(c1)CO)O)O","C15H25N1O4",0.862999999999999,0,283.17835829,284.185634742,306.16757937,301.212183848,282.171081838,342.192211205999]
["BTM53",null,null,"AACSVFKFIBKODF-UHFFFAOYSA-N","InChI=1S/C20H27NO7/c1-3-27-18(24)12-11-16(20(26)28-4-2)21-19(25)15-9-7-14(8-10-15)17(23)6-5-13-22/h7-10,13,16-17,23H,3-6,11-12H2,1-2H3,(H,21,25)","O=CCCC(c1ccc(cc1)C(=O)NC(C(=O)OCC)CCC(=O)OCC)O","BTMR1077;BTMR0071","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Allylic hydroxylation","CYP2C8;CYP2C9;CYP3A4;CYP2C19",133222,"Diethyl N-[4-(4-oxobutyl)benzoyl]-L-glutamate","908145-87-9","ZQIWUAMQMRFJEB-UHFFFAOYSA-N","AACSVFKFIBKODF-UHFFFAOYSA-N","InChI=1S/C20H27NO7/c1-3-27-18(24)12-11-16(20(26)28-4-2)21-19(25)15-9-7-14(8-10-15)17(23)6-5-13-22/h7-10,13,16-17,23H,3-6,11-12H2,1-2H3,(H,21,25)","O=CCCC(c1ccc(cc1)C(=O)NC(C(=O)OCC)CCC(=O)OCC)O","AACSVFKFIBKODF-UHFFFAOYSA-N","InChI=1S/C20H27NO7/c1-3-27-18(24)12-11-16(20(26)28-4-2)21-19(25)15-9-7-14(8-10-15)17(23)6-5-13-22/h7-10,13,16-17,23H,3-6,11-12H2,1-2H3,(H,21,25)","O=CCCC(c1ccc(cc1)C(=O)NC(C(=O)OCC)CCC(=O)OCC)O","C20H27N1O7",1.902,0,393.178752214,394.186028666,416.167973294,411.212577772,392.171475762,452.19260513]
["BTM54",null,null,"AACVHCFPEUOOMA-UHFFFAOYSA-N","InChI=1S/C20H36N4O5/c1-11(2)8-12(9-17(25)24-29)18(26)23-16(20(28)21-3)10-14-13-6-4-5-7-15(13)22-19(14)27/h11-16,19,22,27,29H,4-10H2,1-3H3,(H,21,28)(H,23,26)(H,24,25)","CN=C(C(N=C(C(CC(=NO)O)CC(C)C)O)CC1C(O)NC2C1CCCC2)O","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP3A4",19871,"ilomastat","142880-36-2","NITYDPDXAAFEIT-UHFFFAOYSA-N","MLQIBWNDESKMMS-UHFFFAOYSA-N","InChI=1S/C20H36N4O5/c1-11(2)8-12(9-17(25)24-29)18(26)23-16(20(28)21-3)10-14-13-6-4-5-7-15(13)22-19(14)27/h11-17,19,22,25,27H,4-10H2,1-3H3,(H,21,28)(H,23,26)","CN=C(C(N=C(C(CC(N=O)O)CC(C)C)O)CC1C(O)NC2C1CCCC2)O","MLQIBWNDESKMMS-UHFFFAOYSA-N","InChI=1S/C20H36N4O5/c1-11(2)8-12(9-17(25)24-29)18(26)23-16(20(28)21-3)10-14-13-6-4-5-7-15(13)22-19(14)27/h11-17,19,22,25,27H,4-10H2,1-3H3,(H,21,28)(H,23,26)","CN=C(C(N=C(C(CC(N=O)O)CC(C)C)O)CC1C(O)NC2C1CCCC2)O","C20H36N4O5",2.18799999999999,0,412.268570292,413.275846744,435.257791372,430.30239585,411.26129384,471.282423207999]
["BTM55",null,null,"AACXNAFTPIIGRZ-UHFFFAOYSA-N","InChI=1S/C19H20O2/c1-3-18(21)19(14-15(2)20,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,3,14H2,1-2H3","CCC(=O)C(c1ccccc1)(c1ccccc1)CC(=O)C","BTMR1144","N-Dealkylation of alicyclic tertiary amine","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4;CYP2C8","69385;69384","phenadoxone;Dipipanone","467-84-5;467-83-4","LOXCOAXRHYDLOW-UHFFFAOYSA-N;SVDHSZFEQYXRDC-UHFFFAOYSA-N","AACXNAFTPIIGRZ-UHFFFAOYSA-N","InChI=1S/C19H20O2/c1-3-18(21)19(14-15(2)20,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,3,14H2,1-2H3","CCC(=O)C(c1ccccc1)(c1ccccc1)CC(=O)C","AACXNAFTPIIGRZ-UHFFFAOYSA-N","InChI=1S/C19H20O2/c1-3-18(21)19(14-15(2)20,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,3,14H2,1-2H3","CCC(=O)C(c1ccccc1)(c1ccccc1)CC(=O)C","C19H20O2",3.726,0,280.14632988,281.153606332,303.13555096,298.180155438,279.139053428,339.160182796]
["BTM56",null,null,"AACXORSXHBPYTF-UHFFFAOYSA-N","InChI=1S/C14H24O4S/c1-11(2)9-17-13(15)5-7-19-8-6-14(16)18-10-12(3)4/h12H,1,5-10H2,2-4H3","CC(COC(=O)CCSCCC(=O)OCC(=C)C)C","BTMR1190","Terminal desaturation","CYP3A4",39132,"Bis(2-methylpropyl) 3,3'-thiobispropionate","22695-02-9","IVXXVLUDEOIOKF-UHFFFAOYSA-N","AACXORSXHBPYTF-UHFFFAOYSA-N","InChI=1S/C14H24O4S/c1-11(2)9-17-13(15)5-7-19-8-6-14(16)18-10-12(3)4/h12H,1,5-10H2,2-4H3","CC(COC(=O)CCSCCC(=O)OCC(=C)C)C","AACXORSXHBPYTF-UHFFFAOYSA-N","InChI=1S/C14H24O4S/c1-11(2)9-17-13(15)5-7-19-8-6-14(16)18-10-12(3)4/h12H,1,5-10H2,2-4H3","CC(COC(=O)CCSCCC(=O)OCC(=C)C)C","C14H24O4S1",2.447,0,288.139529978,289.14680643,311.128751058,306.173355536,287.132253526,347.153382893999]
["BTM57",null,null,"AACXXUYOSBQYJU-UHFFFAOYSA-N","InChI=1S/C16H18O3S/c1-9-4-10(2)15(18)13(5-9)20-14-7-12(8-17)6-11(3)16(14)19/h4-7,17-19H,8H2,1-3H3","OCc1cc(Sc2cc(C)cc(c2O)C)c(c(c1)C)O","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",31368,"2,2'-Thiobis(4,6-xylenol)","18508-61-7","UNYRULLBEFEDBF-UHFFFAOYSA-N","AACXXUYOSBQYJU-UHFFFAOYSA-N","InChI=1S/C16H18O3S/c1-9-4-10(2)15(18)13(5-9)20-14-7-12(8-17)6-11(3)16(14)19/h4-7,17-19H,8H2,1-3H3","OCc1cc(Sc2cc(C)cc(c2O)C)c(c(c1)C)O","AACXXUYOSBQYJU-UHFFFAOYSA-N","InChI=1S/C16H18O3S/c1-9-4-10(2)15(18)13(5-9)20-14-7-12(8-17)6-11(3)16(14)19/h4-7,17-19H,8H2,1-3H3","OCc1cc(Sc2cc(C)cc(c2O)C)c(c(c1)C)O","C16H18O3S1",3.48299999999999,0,290.097665166,291.104941618,313.086886246,308.131490724,289.090388714,349.111518082]
["BTM58",null,null,"AACXZXKIFLXUCJ-UHFFFAOYSA-N","InChI=1S/C7H10N2O2/c8-3-4-6(10)2-1-5(9)7(4)11/h1-2,10-11H,3,8-9H2","NCc1c(O)ccc(c1O)N","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C19;CYP2D6;CYP2E1",119287,"4-amino-2-(aminomethyl)phenol","79352-72-0","PZKNKZNLQYKXFV-UHFFFAOYSA-N","AACXZXKIFLXUCJ-UHFFFAOYSA-N","InChI=1S/C7H10N2O2/c8-3-4-6(10)2-1-5(9)7(4)11/h1-2,10-11H,3,8-9H2","NCc1c(O)ccc(c1O)N","AACXZXKIFLXUCJ-UHFFFAOYSA-N","InChI=1S/C7H10N2O2/c8-3-4-6(10)2-1-5(9)7(4)11/h1-2,10-11H,3,8-9H2","NCc1c(O)ccc(c1O)N","C7H10N2O2",0.802,0,154.07422758,155.081504032,177.06344866,172.108053138,153.066951128,213.088080495999]
["BTM59","diethyl 2-hydroxy-2-methylpropanedioate",null,"AADFAKNRCHZLNB-UHFFFAOYSA-N","InChI=1S/C8H14O5/c1-4-12-6(9)8(3,11)7(10)13-5-2/h11H,4-5H2,1-3H3","CCOC(=O)C(C(=O)OCC)(O)C","BTMR1129","O-Dealkylation of dialkylether","CYP2C9;CYP3A4",84233,"Diethyl (benzyloxy)methylmalonate","5774-69-6","AYFIAOGBVMPSAE-UHFFFAOYSA-N","AADFAKNRCHZLNB-UHFFFAOYSA-N","InChI=1S/C8H14O5/c1-4-12-6(9)8(3,11)7(10)13-5-2/h11H,4-5H2,1-3H3","CCOC(=O)C(C(=O)OCC)(O)C","AADFAKNRCHZLNB-UHFFFAOYSA-N","InChI=1S/C8H14O5/c1-4-12-6(9)8(3,11)7(10)13-5-2/h11H,4-5H2,1-3H3","CCOC(=O)C(C(=O)OCC)(O)C","C8H14O5",0.712,0,190.084123548,191.0914,213.073344628,208.117949106,189.076847096,249.097976464]
["BTM60",null,null,"AADFAKZRNCLPGT-UHFFFAOYSA-N","InChI=1S/C21H22Cl2FN5O2/c22-15-1-2-16(24)20(23)19(15)18(11-30)31-17-7-12(8-27-21(17)25)13-9-28-29(10-13)14-3-5-26-6-4-14/h1-2,7-10,14,18,26,30H,3-6,11H2,(H2,25,27)","OCC(c1c(Cl)ccc(c1Cl)F)Oc1cc(cnc1N)c1cnn(c1)C1CCNCC1","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",130263,"crizotinib","877399-52-5","KTEIFNKAUNYNJU-UHFFFAOYSA-N","AADFAKZRNCLPGT-UHFFFAOYSA-N","InChI=1S/C21H22Cl2FN5O2/c22-15-1-2-16(24)20(23)19(15)18(11-30)31-17-7-12(8-27-21(17)25)13-9-28-29(10-13)14-3-5-26-6-4-14/h1-2,7-10,14,18,26,30H,3-6,11H2,(H2,25,27)","OCC(c1c(Cl)ccc(c1Cl)F)Oc1cc(cnc1N)c1cnn(c1)C1CCNCC1","AADFAKZRNCLPGT-UHFFFAOYSA-N","InChI=1S/C21H22Cl2FN5O2/c22-15-1-2-16(24)20(23)19(15)18(11-30)31-17-7-12(8-27-21(17)25)13-9-28-29(10-13)14-3-5-26-6-4-14/h1-2,7-10,14,18,26,30H,3-6,11H2,(H2,25,27)","OCC(c1c(Cl)ccc(c1Cl)F)Oc1cc(cnc1N)c1cnn(c1)C1CCNCC1","C21H22Cl2F1N5O2",3.695,0,465.113458614,466.120735066,488.102679694,483.147284172,464.106182162,524.127311529999]
["BTM61",null,null,"AADNBXGEVKOLPB-UHFFFAOYSA-N","InChI=1S/C8H6ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4,8,11H","N#Cc1ccc(cc1)C(Cl)O","BTMR1077;BTMR1079","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Hydroxylation of carbon adjacent to halogen","CYP1A2;CYP2D6;CYP3A4;CYP2E1",130099,"4-(Chloromethyl)benzonitrile","874-86-2","LOQLDQJTSMKBJU-UHFFFAOYSA-N","AADNBXGEVKOLPB-UHFFFAOYSA-N","InChI=1S/C8H6ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4,8,11H","N#Cc1ccc(cc1)C(Cl)O","AADNBXGEVKOLPB-UHFFFAOYSA-N","InChI=1S/C8H6ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4,8,11H","N#Cc1ccc(cc1)C(Cl)O","C8H6Cl1N1O1",1.444,0,167.013791532,168.021067984,190.003012612,185.04761709,166.00651508,226.027644448]
["BTM62",null,null,"AADOWPJMXKWRHG-UHFFFAOYSA-N","InChI=1S/C18H28ClNO3/c1-5-6-10-23-13-20(16(22)11-19)17-14(12-21)8-7-9-15(17)18(2,3)4/h7-9,21H,5-6,10-13H2,1-4H3","CCCCOCN(c1c(CO)cccc1C(C)(C)C)C(=O)CCl","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP2B6;CYP2C19;CYP3A4",66395,"Terbuchlor","4212-93-5","KGMBZDZHRAFLBY-UHFFFAOYSA-N","AADOWPJMXKWRHG-UHFFFAOYSA-N","InChI=1S/C18H28ClNO3/c1-5-6-10-23-13-20(16(22)11-19)17-14(12-21)8-7-9-15(17)18(2,3)4/h7-9,21H,5-6,10-13H2,1-4H3","CCCCOCN(c1c(CO)cccc1C(C)(C)C)C(=O)CCl","AADOWPJMXKWRHG-UHFFFAOYSA-N","InChI=1S/C18H28ClNO3/c1-5-6-10-23-13-20(16(22)11-19)17-14(12-21)8-7-9-15(17)18(2,3)4/h7-9,21H,5-6,10-13H2,1-4H3","CCCCOCN(c1c(CO)cccc1C(C)(C)C)C(=O)CCl","C18H28Cl1N1O3",3.747,0,341.175771476,342.183047928,364.164992556,359.209597034,340.168495024,400.189624392]
["BTM63",null,null,"AADOYYQFRWXOOZ-IUAIQHPESA-N","InChI=1S/C8H10IN3O/c9-6-3-5(1-2-7(6)13)4-12-8(10)11/h1-3,13H,4H2,(H4,10,11,12)/i9-4","NC(=N)NCc1ccc(c(c1)[123I])O","BTMR1047;BTMR1040","Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2C19;CYP2E1",22278,"Iobenguane Sulfate I 131","149210-33-3","PDWUPXJEEYOOTR-IUAIQHPESA-N","AADOYYQFRWXOOZ-IUAIQHPESA-N","InChI=1S/C8H10IN3O/c9-6-3-5(1-2-7(6)13)4-12-8(10)11/h1-3,13H,4H2,(H4,10,11,12)/i9-4","NC(=N)NCc1ccc(c(c1)[123I])O","AADOYYQFRWXOOZ-IUAIQHPESA-N","InChI=1S/C8H10IN3O/c9-6-3-5(1-2-7(6)13)4-12-8(10)11/h1-3,13H,4H2,(H4,10,11,12)/i9-4","NC(=N)NCc1ccc(c(c1)[123I])O","C8H10I1N3O1",2.189,0,290.98685997,291.994136422,313.97608105,309.020685528,289.979583518,350.000712886]
["BTM64",null,null,"AADOYYQFRWXOOZ-JRGAVVOBSA-N","InChI=1S/C8H10IN3O/c9-6-3-5(1-2-7(6)13)4-12-8(10)11/h1-3,13H,4H2,(H4,10,11,12)/i9+4","NC(=N)NCc1ccc(c(c1)[131I])O","BTMR1047;BTMR1040","Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2C19;CYP2E1",117741,"3-Iodobenzylguanidine","77679-27-7","PDWUPXJEEYOOTR-JRGAVVOBSA-N","AADOYYQFRWXOOZ-JRGAVVOBSA-N","InChI=1S/C8H10IN3O/c9-6-3-5(1-2-7(6)13)4-12-8(10)11/h1-3,13H,4H2,(H4,10,11,12)/i9+4","NC(=N)NCc1ccc(c(c1)[131I])O","AADOYYQFRWXOOZ-JRGAVVOBSA-N","InChI=1S/C8H10IN3O/c9-6-3-5(1-2-7(6)13)4-12-8(10)11/h1-3,13H,4H2,(H4,10,11,12)/i9+4","NC(=N)NCc1ccc(c(c1)[131I])O","C8H10I1N3O1",2.189,0,290.98685997,291.994136422,313.97608105,309.020685528,289.979583518,350.000712886]
["BTM65",null,null,"AADRFMOSJOOPCZ-FMQUCBEESA-N","InChI=1S/C18H17N3O7S2/c1-10-7-16(21-22)11(2)6-15(10)20-19-12-8-14-13(18(9-12)30(26,27)28)4-3-5-17(14)29(23,24)25/h3-9,21-22H,1-2H3,(H,23,24,25)(H,26,27,28)/b20-19+","ONc1cc(C)c(cc1C)/N=N/c1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O","BTMR0042;BTMR1103","N-Hydroxylation of primary arylamine;N-Hydroxylation of aniline to hydroxylamine","CYP1A2;CYP2C9;CYP2C19;CYP3A4;CYP2C8",137737,"3-[(4-amino-2,5-dimethylphenyl)azo]naphthalene-1,5-disulphonic acid","93982-52-6","YWYMXTLLRAYVEM-UHFFFAOYSA-N","AADRFMOSJOOPCZ-FMQUCBEESA-N","InChI=1S/C18H17N3O7S2/c1-10-7-16(21-22)11(2)6-15(10)20-19-12-8-14-13(18(9-12)30(26,27)28)4-3-5-17(14)29(23,24)25/h3-9,21-22H,1-2H3,(H,23,24,25)(H,26,27,28)/b20-19+","ONc1cc(C)c(cc1C)/N=N/c1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O","AADRFMOSJOOPCZ-UHFFFAOYSA-N","InChI=1S/C18H17N3O7S2/c1-10-7-16(21-22)11(2)6-15(10)20-19-12-8-14-13(18(9-12)30(26,27)28)4-3-5-17(14)29(23,24)25/h3-9,21-22H,1-2H3,(H,23,24,25)(H,26,27,28)","ONc1cc(C)c(cc1C)N=Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O","C18H17N3O7S2",2.35999999999999,0,451.050791374,452.058067826,474.040012454,469.084616932,450.043514922,510.064644289999]
["BTM66",null,null,"AADSUCMVJUBRGZ-UHFFFAOYSA-N","InChI=1S/C25H26N2O3/c28-24-17-27(25(20-7-3-1-4-8-20)21-9-5-2-6-10-21)14-13-26(24)16-19-11-12-22-23(15-19)30-18-29-22/h1-12,15,24-25,28H,13-14,16-18H2","OC1CN(CCN1Cc1ccc2c(c1)OCO2)C(c1ccccc1)c1ccccc1","BTMR1070;BTMR1071;BTMR1081","Hydroxylation of heteroalicyclic secondary carbon;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2C19",76444,"Medibazine [INN:DCF]","53-31-6","ORAUEDBBTFLQSK-UHFFFAOYSA-N","AADSUCMVJUBRGZ-UHFFFAOYSA-N","InChI=1S/C25H26N2O3/c28-24-17-27(25(20-7-3-1-4-8-20)21-9-5-2-6-10-21)14-13-26(24)16-19-11-12-22-23(15-19)30-18-29-22/h1-12,15,24-25,28H,13-14,16-18H2","OC1CN(CCN1Cc1ccc2c(c1)OCO2)C(c1ccccc1)c1ccccc1","AADSUCMVJUBRGZ-UHFFFAOYSA-N","InChI=1S/C25H26N2O3/c28-24-17-27(25(20-7-3-1-4-8-20)21-9-5-2-6-10-21)14-13-26(24)16-19-11-12-22-23(15-19)30-18-29-22/h1-12,15,24-25,28H,13-14,16-18H2","OC1CN(CCN1Cc1ccc2c(c1)OCO2)C(c1ccccc1)c1ccccc1","C25H26N2O3",3.655,0,402.194342712,403.201619164,425.183563792,420.22816827,401.18706626,461.208195627999]
["BTM67",null,null,"AADTUJUGOMXGFD-UHFFFAOYSA-N","InChI=1S/C23H26N2O4/c1-16-21(23(27)17-6-8-18(28-2)9-7-17)19-4-3-5-20(26)22(19)25(16)11-10-24-12-14-29-15-13-24/h3-9,26H,10-15H2,1-2H3","COc1ccc(cc1)C(=O)c1c(C)n(c2c1cccc2O)CCN1CCOCC1","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",134777,"Pravadoline","92623-83-1","MEUQWHZOUDZXHH-UHFFFAOYSA-N","AADTUJUGOMXGFD-UHFFFAOYSA-N","InChI=1S/C23H26N2O4/c1-16-21(23(27)17-6-8-18(28-2)9-7-17)19-4-3-5-20(26)22(19)25(16)11-10-24-12-14-29-15-13-24/h3-9,26H,10-15H2,1-2H3","COc1ccc(cc1)C(=O)c1c(C)n(c2c1cccc2O)CCN1CCOCC1","AADTUJUGOMXGFD-UHFFFAOYSA-N","InChI=1S/C23H26N2O4/c1-16-21(23(27)17-6-8-18(28-2)9-7-17)19-4-3-5-20(26)22(19)25(16)11-10-24-12-14-29-15-13-24/h3-9,26H,10-15H2,1-2H3","COc1ccc(cc1)C(=O)c1c(C)n(c2c1cccc2O)CCN1CCOCC1","C23H26N2O4",3.149,0,394.189257332,395.196533784,417.178478412,412.22308289,393.18198088,453.203110248]
["BTM68",null,null,"AADVJSKMVOPKQZ-UHFFFAOYSA-N","InChI=1S/C24H34O2/c1-18-16-22(15-9-6-4-5-8-12-19(2)25)24(26)23(17-18)20(3)21-13-10-7-11-14-21/h7,10-11,13-14,16-17,19-20,25-26H,4-6,8-9,12,15H2,1-3H3","CC(CCCCCCCc1cc(C)cc(c1O)C(c1ccccc1)C)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",123008,"2-nonyl-6-(1-phenylethyl)-p-cresol","83562-74-7","HMPGNFHAOKAQFD-UHFFFAOYSA-N","AADVJSKMVOPKQZ-UHFFFAOYSA-N","InChI=1S/C24H34O2/c1-18-16-22(15-9-6-4-5-8-12-19(2)25)24(26)23(17-18)20(3)21-13-10-7-11-14-21/h7,10-11,13-14,16-17,19-20,25-26H,4-6,8-9,12,15H2,1-3H3","CC(CCCCCCCc1cc(C)cc(c1O)C(c1ccccc1)C)O","AADVJSKMVOPKQZ-UHFFFAOYSA-N","InChI=1S/C24H34O2/c1-18-16-22(15-9-6-4-5-8-12-19(2)25)24(26)23(17-18)20(3)21-13-10-7-11-14-21/h7,10-11,13-14,16-17,19-20,25-26H,4-6,8-9,12,15H2,1-3H3","CC(CCCCCCCc1cc(C)cc(c1O)C(c1ccccc1)C)O","C24H34O2",7.032,0,354.255880328,355.26315678,377.245101408,372.289705886,353.248603876,413.269733244]
["BTM69",null,null,"AADVTOXQESMMKK-UHFFFAOYSA-N","InChI=1S/C21H27N3O5/c1-23-19(27)14-9-12-11-4-2-3-5-13(11)22-17(12)18(24(14)21(29)20(23)28)10-6-7-15(25)16(26)8-10/h6-8,11-14,17-18,20,22,25-26,28H,2-5,9H2,1H3","O=C1C2CC3C4CCCCC4NC3C(N2C(=O)C(N1C)O)c1ccc(c(c1)O)O","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP2C9;CYP2D6;CYP3A4",28489,"Desmethylene Tadalafil","171489-03-5","HZSPPSAESSMSNY-UHFFFAOYSA-N","AADVTOXQESMMKK-UHFFFAOYSA-N","InChI=1S/C21H27N3O5/c1-23-19(27)14-9-12-11-4-2-3-5-13(11)22-17(12)18(24(14)21(29)20(23)28)10-6-7-15(25)16(26)8-10/h6-8,11-14,17-18,20,22,25-26,28H,2-5,9H2,1H3","O=C1C2CC3C4CCCCC4NC3C(N2C(=O)C(N1C)O)c1ccc(c(c1)O)O","AADVTOXQESMMKK-UHFFFAOYSA-N","InChI=1S/C21H27N3O5/c1-23-19(27)14-9-12-11-4-2-3-5-13(11)22-17(12)18(24(14)21(29)20(23)28)10-6-7-15(25)16(26)8-10/h6-8,11-14,17-18,20,22,25-26,28H,2-5,9H2,1H3","O=C1C2CC3C4CCCCC4NC3C(N2C(=O)C(N1C)O)c1ccc(c(c1)O)O","C21H27N3O5",1.37599999999999,0,401.195070994,402.202347446,424.184292074,419.228896552,400.187794542,460.208923909999]
["BTM70",null,null,"AADWHFQTBAEZGX-UHFFFAOYSA-N","InChI=1S/C4H6Cl4O/c5-1-3(7)4(8,9)2-6/h3,9H,1-2H2","ClCC(C(CCl)(Cl)O)Cl","BTMR1079","Hydroxylation of carbon adjacent to halogen","CYP2E1",48875,"(R*,S*)-1,2,3,4-tetrachlorobutane","28507-96-2","IXZVKECRTHXEEW-UHFFFAOYSA-N","AADWHFQTBAEZGX-UHFFFAOYSA-N","InChI=1S/C4H6Cl4O/c5-1-3(7)4(8,9)2-6/h3,9H,1-2H2","ClCC(C(CCl)(Cl)O)Cl","AADWHFQTBAEZGX-UHFFFAOYSA-N","InChI=1S/C4H6Cl4O/c5-1-3(7)4(8,9)2-6/h3,9H,1-2H2","ClCC(C(CCl)(Cl)O)Cl","C4H6Cl4O1",2.108,0,209.917275652,210.924552104,232.906496732,227.95110121,208.9099992,268.931128567999]
["BTM71",null,null,"AADWIUDILNDCGJ-UHFFFAOYSA-N","InChI=1S/C22H22O2/c1-15(17-9-5-3-6-10-17)19-13-20(22(24)14-21(19)23)16(2)18-11-7-4-8-12-18/h3-16,23-24H,1-2H3","CC(c1cc(c(cc1O)O)C(c1ccccc1)C)c1ccccc1","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",44388,"Bis(1-phenylethyl)phenol","25640-70-4","RCFAHSGZAAFQJH-UHFFFAOYSA-N","AADWIUDILNDCGJ-UHFFFAOYSA-N","InChI=1S/C22H22O2/c1-15(17-9-5-3-6-10-17)19-13-20(22(24)14-21(19)23)16(2)18-11-7-4-8-12-18/h3-16,23-24H,1-2H3","CC(c1cc(c(cc1O)O)C(c1ccccc1)C)c1ccccc1","AADWIUDILNDCGJ-UHFFFAOYSA-N","InChI=1S/C22H22O2/c1-15(17-9-5-3-6-10-17)19-13-20(22(24)14-21(19)23)16(2)18-11-7-4-8-12-18/h3-16,23-24H,1-2H3","CC(c1cc(c(cc1O)O)C(c1ccccc1)C)c1ccccc1","C22H22O2",5.56999999999999,0,318.161979944,319.169256396,341.151201024,336.195805502,317.154703492,377.17583286]
["BTM72","4-methoxy-3-nitrophenol",null,"AADXAMFLYDYIFS-UHFFFAOYSA-N","InChI=1S/C7H7NO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,9H,1H3","COc1ccc(cc1N(=O)=O)O","BTMR0052;BTMR1132;BTMR1133;BTMR1131","O-Dealkylation;O-Aryl dealkylation not adjacent to substituted carbon;O-Aryl demethylation;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2A6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4;CYP2B6",131029,"Benzene, 1,4-dimethoxy-2-nitro-","89-39-4","UPTOWXNJLZJTGD-UHFFFAOYSA-N","AADXAMFLYDYIFS-UHFFFAOYSA-N","InChI=1S/C7H7NO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,9H,1H3","COc1ccc(cc1[N+](=O)[O-])O","AADXAMFLYDYIFS-UHFFFAOYSA-N","InChI=1S/C7H7NO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,9H,1H3","COc1ccc(cc1[N+](=O)[O-])O","C7H7N1O4",1.423,0,169.037507714,170.044784166,192.026728794,187.071333272,168.030231262,228.051360629999]
["BTM73","(3-methoxy-4-nitrophenyl)methanol","80866-88-2","AADYWCBPJZAJNU-UHFFFAOYSA-N","InChI=1S/C8H9NO4/c1-13-8-4-6(5-10)2-3-7(8)9(11)12/h2-4,10H,5H2,1H3","COc1cc(CO)ccc1N(=O)=O","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",62410,"5-Methyl-2-nitroanisole","38512-82-2","XCOUVPWGTSKINY-UHFFFAOYSA-N","AADYWCBPJZAJNU-UHFFFAOYSA-N","InChI=1S/C8H9NO4/c1-13-8-4-6(5-10)2-3-7(8)9(11)12/h2-4,10H,5H2,1H3","COc1cc(CO)ccc1[N+](=O)[O-]","AADYWCBPJZAJNU-UHFFFAOYSA-N","InChI=1S/C8H9NO4/c1-13-8-4-6(5-10)2-3-7(8)9(11)12/h2-4,10H,5H2,1H3","COc1cc(CO)ccc1[N+](=O)[O-]","C8H9N1O4",1.018,0,183.053157778,184.06043423,206.042378858,201.086983336,182.045881326,242.067010693999]
["BTM74",null,null,"AADZFPYTMHWSCR-UHFFFAOYSA-N","InChI=1S/C9H17NO5/c1-3-14-8(12)6-10(2)7-9(13)15-5-4-11/h11H,3-7H2,1-2H3","OCCOC(=O)CN(CC(=O)OCC)C","BTMR1061","Hydroxylation of terminal methyl","CYP3A4",78747,"Ethyl N-(2-ethoxy-2-oxoethyl)-N-methylglycinate","5412-66-8","ODKKLRIGMTZMLI-UHFFFAOYSA-N","AADZFPYTMHWSCR-UHFFFAOYSA-N","InChI=1S/C9H17NO5/c1-3-14-8(12)6-10(2)7-9(13)15-5-4-11/h11H,3-7H2,1-2H3","OCCOC(=O)CN(CC(=O)OCC)C","AADZFPYTMHWSCR-UHFFFAOYSA-N","InChI=1S/C9H17NO5/c1-3-14-8(12)6-10(2)7-9(13)15-5-4-11/h11H,3-7H2,1-2H3","OCCOC(=O)CN(CC(=O)OCC)C","C9H17N1O5",-0.817,0,219.110672654,220.117949106,242.099893734,237.144498212,218.103396202,278.12452557]
["BTM75","5-[1-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethyl]benzene-1,3-diol",null,"AADZKTBRIXGHMB-UHFFFAOYSA-N","InChI=1S/C12H19NO4/c1-12(2,7-14)13-6-11(17)8-3-9(15)5-10(16)4-8/h3-5,11,13-17H,6-7H2,1-2H3","OCC(NCC(c1cc(O)cc(c1)O)O)(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",39683,"Terbutaline","23031-25-6","XWTYSIMOBUGWOL-UHFFFAOYSA-N","AADZKTBRIXGHMB-UHFFFAOYSA-N","InChI=1S/C12H19NO4/c1-12(2,7-14)13-6-11(17)8-3-9(15)5-10(16)4-8/h3-5,11,13-17H,6-7H2,1-2H3","OCC(NCC(c1cc(O)cc(c1)O)O)(C)C","AADZKTBRIXGHMB-UHFFFAOYSA-N","InChI=1S/C12H19NO4/c1-12(2,7-14)13-6-11(17)8-3-9(15)5-10(16)4-8/h3-5,11,13-17H,6-7H2,1-2H3","OCC(NCC(c1cc(O)cc(c1)O)O)(C)C","C12H19N1O4",0.283999999999999,0,241.131408098,242.13868455,264.120629178,259.165233656,240.124131646,300.145261013999]
["BTM76",null,null,"AADZNEUJGMMKLU-UHFFFAOYSA-N","InChI=1S/C6H7FN2O/c7-3-1-4(8)5(9)2-6(3)10/h1-2,10H,8-9H2","Nc1cc(F)c(cc1N)O","BTMR1047;BTMR1048;BTMR1040","Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of benzene on carbon para to strongly electron donating group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2D6;CYP3A4;CYP2A6;CYP2C19;CYP2E1",59908,"4-fluorobenzene-1,2-diamine","367-31-7","KWEWNOOZQVJONF-UHFFFAOYSA-N","AADZNEUJGMMKLU-UHFFFAOYSA-N","InChI=1S/C6H7FN2O/c7-3-1-4(8)5(9)2-6(3)10/h1-2,10H,8-9H2","Nc1cc(F)c(cc1N)O","AADZNEUJGMMKLU-UHFFFAOYSA-N","InChI=1S/C6H7FN2O/c7-3-1-4(8)5(9)2-6(3)10/h1-2,10H,8-9H2","Nc1cc(F)c(cc1N)O","C6H7F1N2O1",0.142999999999999,0,142.054241064,143.061517516,165.043462144,160.088066622,141.046964612,201.068093979999]
["BTM77",null,null,"AADZTSAPNHZNET-UHFFFAOYSA-N","InChI=1S/C28H10Cl2N2O5/c29-14-7-12-17(26(35)10-4-2-1-3-9(10)24(12)33)22-20(14)32-23-18-13(8-15(30)21(23)31-22)25(34)11-5-6-16-28(37-16)19(11)27(18)36/h1-8,16,28H","O=C1C2=C(C=CC3C2O3)C(=O)c2c1c1nc3c(Cl)cc4c(c3nc1c(c2)Cl)C(=O)c1c(C4=O)cccc1","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",13543,"D&C Blue No. 9","130-20-1","UGCDBQWJXSAYIL-UHFFFAOYSA-N","AADZTSAPNHZNET-UHFFFAOYSA-N","InChI=1S/C28H10Cl2N2O5/c29-14-7-12-17(26(35)10-4-2-1-3-9(10)24(12)33)22-20(14)32-23-18-13(8-15(30)21(23)31-22)25(34)11-5-6-16-28(37-16)19(11)27(18)36/h1-8,16,28H","O=C1C2=C(C=CC3C2O3)C(=O)c2c1c1nc3c(Cl)cc4c(c3nc1c(c2)Cl)C(=O)c1c(C4=O)cccc1","AADZTSAPNHZNET-UHFFFAOYSA-N","InChI=1S/C28H10Cl2N2O5/c29-14-7-12-17(26(35)10-4-2-1-3-9(10)24(12)33)22-20(14)32-23-18-13(8-15(30)21(23)31-22)25(34)11-5-6-16-28(37-16)19(11)27(18)36/h1-8,16,28H","O=C1C2=C(C=CC3C2O3)C(=O)c2c1c1nc3c(Cl)cc4c(c3nc1c(c2)Cl)C(=O)c1c(C4=O)cccc1","C28H10Cl2N2O5",5.68199999999999,0,523.99667686,525.003953312,546.98589794,542.030502418,522.989400408,583.010529776]
["BTM78",null,null,"AAEBRWBTYAXEKJ-UHFFFAOYSA-N","InChI=1S/C36H37N3O6/c1-5-21-38-25(2)31(34(40)44-4)33(27-13-12-18-30(24-27)39(42)43)32(26(38)3)35(41)45-37-22-19-36(20-23-37,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h5-18,24,33H,1,19-23H2,2-4H3","C=CCN1C(=C(C(=O)ON2CCC(CC2)(c2ccccc2)c2ccccc2)C(C(=C1C)C(=O)OC)c1cccc(c1)N(=O)=O)C","BTMR1190","Terminal desaturation","CYP1A2;CYP2A6;CYP2C9;CYP2D6;CYP3A4",9992,"DEXNIGULDIPINE","120054-86-6","SLTFTBXXKKDMPA-UHFFFAOYSA-N","AAEBRWBTYAXEKJ-UHFFFAOYSA-N","InChI=1S/C36H37N3O6/c1-5-21-38-25(2)31(34(40)44-4)33(27-13-12-18-30(24-27)39(42)43)32(26(38)3)35(41)45-37-22-19-36(20-23-37,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h5-18,24,33H,1,19-23H2,2-4H3","C=CCN1C(=C(C(=O)ON2CCC(CC2)(c2ccccc2)c2ccccc2)C(C(=C1C)C(=O)OC)c1cccc(c1)[N+](=O)[O-])C","AAEBRWBTYAXEKJ-UHFFFAOYSA-N","InChI=1S/C36H37N3O6/c1-5-21-38-25(2)31(34(40)44-4)33(27-13-12-18-30(24-27)39(42)43)32(26(38)3)35(41)45-37-22-19-36(20-23-37,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h5-18,24,33H,1,19-23H2,2-4H3","C=CCN1C(=C(C(=O)ON2CCC(CC2)(c2ccccc2)c2ccccc2)C(C(=C1C)C(=O)OC)c1cccc(c1)[N+](=O)[O-])C","C36H37N3O6",6.916,0,607.268235934,608.275512386,630.257457014,625.302061492,606.260959482,666.28208885]
["BTM79",null,null,"AAECZUVQVQAFFP-ISLYRVAYSA-N","InChI=1S/C16H19N3O4S/c1-3-19(4-2)14-10-9-13(15-16(14)23-15)18-17-11-5-7-12(8-6-11)24(20,21)22/h5-10,15-16H,3-4H2,1-2H3,(H,20,21,22)/b18-17+","CCN(C1=CC=C(C2C1O2)/N=N/c1ccc(cc1)S(=O)(=O)O)CC","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",16847,"Ethyl orange","13545-67-0","OORQUAGUOJMPCS-UHFFFAOYSA-N","AAECZUVQVQAFFP-ISLYRVAYSA-N","InChI=1S/C16H19N3O4S/c1-3-19(4-2)14-10-9-13(15-16(14)23-15)18-17-11-5-7-12(8-6-11)24(20,21)22/h5-10,15-16H,3-4H2,1-2H3,(H,20,21,22)/b18-17+","CCN(C1=CC=C(C2C1O2)/N=N/c1ccc(cc1)S(=O)(=O)O)CC","AAECZUVQVQAFFP-UHFFFAOYSA-N","InChI=1S/C16H19N3O4S/c1-3-19(4-2)14-10-9-13(15-16(14)23-15)18-17-11-5-7-12(8-6-11)24(20,21)22/h5-10,15-16H,3-4H2,1-2H3,(H,20,21,22)","CCN(C1=CC=C(C2C1O2)N=Nc1ccc(cc1)S(=O)(=O)O)CC","C16H19N3O4S1",2.432,0,349.109626848,350.1169033,372.098847928,367.143452406,348.102350396,408.123479763999]
["BTM80",null,null,"AAEDEDCNPWNLOJ-UHFFFAOYSA-N","InChI=1S/C13H17ClO4/c1-10-9-11(14)4-5-12(10)17-7-2-3-13(16)18-8-6-15/h4-5,9,15H,2-3,6-8H2,1H3","OCCOC(=O)CCCOc1ccc(cc1C)Cl","BTMR1129;BTMR1061","O-Dealkylation of dialkylether;Hydroxylation of terminal methyl","CYP1A2;CYP2C9;CYP2C19;CYP3A4;CYP2B6;CYP2C8","139515;3638","2-Butoxyethyl 4-(4-chloro-2-methylphenoxy)butyrate;MCPB ethyl","94160-35-7;10443-70-6","JTOPPOKWSSPXIO-UHFFFAOYSA-N;XNKARWLGLZGMGX-UHFFFAOYSA-N","AAEDEDCNPWNLOJ-UHFFFAOYSA-N","InChI=1S/C13H17ClO4/c1-10-9-11(14)4-5-12(10)17-7-2-3-13(16)18-8-6-15/h4-5,9,15H,2-3,6-8H2,1H3","OCCOC(=O)CCCOc1ccc(cc1C)Cl","AAEDEDCNPWNLOJ-UHFFFAOYSA-N","InChI=1S/C13H17ClO4/c1-10-9-11(14)4-5-12(10)17-7-2-3-13(16)18-8-6-15/h4-5,9,15H,2-3,6-8H2,1H3","OCCOC(=O)CCCOc1ccc(cc1C)Cl","C13H17Cl1O4",2.295,0,272.081536734,273.088813186,295.070757814,290.115362292,271.074260282,331.09538965]
["BTM81",null,null,"AAEDWVCOWDIRLP-QBFSEMIESA-N","InChI=1S/C15H20O3/c1-3-4-5-6-13(15(16)17)11-12-7-9-14(18-2)10-8-12/h7-11H,3-6H2,1-2H3,(H,16,17)/b13-11-","CCCCC/C(=C/c1ccc(cc1)OC)/C(=O)O","BTMR0050","Aldehyde oxidation","CYP1A2;CYP3A4",128593,"2-[(4-methoxyphenyl)methylene]heptan-1-al","85711-94-0","ULNWJBBIVSQKGC-UHFFFAOYSA-N","AAEDWVCOWDIRLP-QBFSEMIESA-N","InChI=1S/C15H20O3/c1-3-4-5-6-13(15(16)17)11-12-7-9-14(18-2)10-8-12/h7-11H,3-6H2,1-2H3,(H,16,17)/b13-11-","CCCCC/C(=C/c1ccc(cc1)OC)/C(=O)O","AAEDWVCOWDIRLP-UHFFFAOYSA-N","InChI=1S/C15H20O3/c1-3-4-5-6-13(15(16)17)11-12-7-9-14(18-2)10-8-12/h7-11H,3-6H2,1-2H3,(H,16,17)","CCCCCC(=Cc1ccc(cc1)OC)C(=O)O","C15H20O3",4.17599999999999,0,248.1412445,249.148520952,271.13046558,266.175070058,247.133968048,307.155097416]
["BTM82",null,null,"AAEFHMGICXAXTQ-UHFFFAOYSA-N","InChI=1S/C23H32O5/c1-11-8-14-13-7-6-12-9-15(24)18-19(28-18)22(12,3)17(13)16(25)10-21(14,2)23(11,4)20(26)27-5/h9,11,13-14,16-19,25H,6-8,10H2,1-5H3","COC(=O)C1(C)C(C)CC2C1(C)CC(O)C1C2CCC2=CC(=O)C3C(C12C)O3","BTMR0110","Epoxidation of alkene","CYP3A4",71333,"Rimexolone","49697-38-3","HJPMTDNGLRNDJA-UHFFFAOYSA-N","AAEFHMGICXAXTQ-UHFFFAOYSA-N","InChI=1S/C23H32O5/c1-11-8-14-13-7-6-12-9-15(24)18-19(28-18)22(12,3)17(13)16(25)10-21(14,2)23(11,4)20(26)27-5/h9,11,13-14,16-19,25H,6-8,10H2,1-5H3","COC(=O)C1(C)C(C)CC2C1(C)CC(O)C1C2CCC2=CC(=O)C3C(C12C)O3","AAEFHMGICXAXTQ-UHFFFAOYSA-N","InChI=1S/C23H32O5/c1-11-8-14-13-7-6-12-9-15(24)18-19(28-18)22(12,3)17(13)16(25)10-21(14,2)23(11,4)20(26)27-5/h9,11,13-14,16-19,25H,6-8,10H2,1-5H3","COC(=O)C1(C)C(C)CC2C1(C)CC(O)C1C2CCC2=CC(=O)C3C(C12C)O3","C23H32O5",2.51899999999999,0,388.224974124,389.232250576,411.214195204,406.258799682,387.217697672,447.23882704]
["BTM83",null,null,"AAEGXRVQDRJRHQ-UHFFFAOYSA-N","InChI=1S/C14H12N2O2/c15-16-13(10-5-2-1-3-6-10)14(18)11-7-4-8-12(17)9-11/h1-9,13,15,17H","N=NC(C(=O)c1cccc(c1)O)c1ccccc1","BTMR1033","m-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",77360,"Hydrazonodeoxybenzoin","5344-88-7","CQIAYZYYLOHTSZ-UHFFFAOYSA-N","AAEGXRVQDRJRHQ-UHFFFAOYSA-N","InChI=1S/C14H12N2O2/c15-16-13(10-5-2-1-3-6-10)14(18)11-7-4-8-12(17)9-11/h1-9,13,15,17H","N=NC(C(=O)c1cccc(c1)O)c1ccccc1","AAEGXRVQDRJRHQ-UHFFFAOYSA-N","InChI=1S/C14H12N2O2/c15-16-13(10-5-2-1-3-6-10)14(18)11-7-4-8-12(17)9-11/h1-9,13,15,17H","N=NC(C(=O)c1cccc(c1)O)c1ccccc1","C14H12N2O2",3.57,0,240.089877644,241.097154096,263.079098724,258.123703202,239.082601192,299.10373056]
["BTM84",null,null,"AAEHQYHMAPDLKD-UHFFFAOYSA-N","InChI=1S/C12H17NOS/c1-10-9-13(7-5-12(10)14)6-4-11-3-2-8-15-11/h2-3,8,10H,4-7,9H2,1H3","O=C1CCN(CC1C)CCc1cccs1","BTMR1139;BTMR1245","N-Dealkylation of tertiary carboxamide","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",129255,"3-Methylthiofentanyl","86052-04-2","SRARDYUHGVMEQI-UHFFFAOYSA-N","AAEHQYHMAPDLKD-UHFFFAOYSA-N","InChI=1S/C12H17NOS/c1-10-9-13(7-5-12(10)14)6-4-11-3-2-8-15-11/h2-3,8,10H,4-7,9H2,1H3","O=C1CCN(CC1C)CCc1cccs1","AAEHQYHMAPDLKD-UHFFFAOYSA-N","InChI=1S/C12H17NOS/c1-10-9-13(7-5-12(10)14)6-4-11-3-2-8-15-11/h2-3,8,10H,4-7,9H2,1H3","O=C1CCN(CC1C)CCc1cccs1","C12H17N1O1S1",0.711,0,223.103084904,224.110361356,246.092305984,241.136910462,222.095808452,282.11693782]
["BTM85",null,null,"AAEIKEGHDIODBG-UHFFFAOYSA-N","InChI=1S/C31H45N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-30-23-22-28(39(36,37)38)25-29(30)32-31(34)26-18-20-27(33-35)21-19-26/h2,18-23,25,33,35H,1,3-17,24H2,(H,36,37,38)","C=CCCCCCCCCCCCCCCCCn1c(nc2c1ccc(c2)S(=O)(=O)O)c1ccc(cc1)NO","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",139090,"2-(4-(Hydroxyamino)phenyl)-1-octadecyl-1H-benzimidazole-5-sulphonic acid","94134-62-0","CEMPPTOFZHZONA-UHFFFAOYSA-N","AAEIKEGHDIODBG-UHFFFAOYSA-N","InChI=1S/C31H45N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-30-23-22-28(39(36,37)38)25-29(30)32-31(34)26-18-20-27(33-35)21-19-26/h2,18-23,25,33,35H,1,3-17,24H2,(H,36,37,38)","C=CCCCCCCCCCCCCCCCCn1c(nc2c1ccc(c2)S(=O)(=O)O)c1ccc(cc1)NO","AAEIKEGHDIODBG-UHFFFAOYSA-N","InChI=1S/C31H45N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-30-23-22-28(39(36,37)38)25-29(30)32-31(34)26-18-20-27(33-35)21-19-26/h2,18-23,25,33,35H,1,3-17,24H2,(H,36,37,38)","C=CCCCCCCCCCCCCCCCCn1c(nc2c1ccc(c2)S(=O)(=O)O)c1ccc(cc1)NO","C31H45N3O4S1",10.4319999999999,0,555.31307768,556.320354132,578.30229876,573.346903238,554.305801228,614.326930596]
["BTM86",null,null,"AAENCVLNXGJVSM-LIXJHUNRSA-N","InChI=1S/C40H27N7O14S4/c41-20-4-6-23-19(14-20)15-36(65(58,59)60)38(39(23)48)47-45-29-9-10-31(27-18-22(62(49,50)51)5-7-24(27)29)44-43-30-11-12-32(37-26(30)8-13-33-40(37)61-33)46-42-21-16-28-25(35(17-21)64(55,56)57)2-1-3-34(28)63(52,53)54/h1-18,33,38,40H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b44-43+,46-42+,47-45?","Nc1ccc2c(c1)C=C(C(C2=O)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)O)/N=N/c1ccc(c2c1C=CC1C2O1)/N=N/c1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O)S(=O)(=O)O","BTMR1027","Epoxidation of arene","CYP2C9;CYP3A4",130112,"Tetrasodium 3-[[4-[[4-[(6-amino-1-hydroxy-3-sulphonato-2-naphthyl)azo]-7-sulphonato-1-naphthyl]azo]-1-naphthyl]azo]naphthalene-1,5-disulphonate","87440-96-8","JDRFBFIOUSQJMG-UHFFFAOYSA-N","AAENCVLNXGJVSM-LIXJHUNRSA-N","InChI=1S/C40H27N7O14S4/c41-20-4-6-23-19(14-20)15-36(65(58,59)60)38(39(23)48)47-45-29-9-10-31(27-18-22(62(49,50)51)5-7-24(27)29)44-43-30-11-12-32(37-26(30)8-13-33-40(37)61-33)46-42-21-16-28-25(35(17-21)64(55,56)57)2-1-3-34(28)63(52,53)54/h1-18,33,38,40H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b44-43+,46-42+,47-45?","Nc1ccc2c(c1)C=C(C(C2=O)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)O)/N=N/c1ccc(c2c1C=CC1C2O1)/N=N/c1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O)S(=O)(=O)O","AAENCVLNXGJVSM-UHFFFAOYSA-N","InChI=1S/C40H27N7O14S4/c41-20-4-6-23-19(14-20)15-36(65(58,59)60)38(39(23)48)47-45-29-9-10-31(27-18-22(62(49,50)51)5-7-24(27)29)44-43-30-11-12-32(37-26(30)8-13-33-40(37)61-33)46-42-21-16-28-25(35(17-21)64(55,56)57)2-1-3-34(28)63(52,53)54/h1-18,33,38,40H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)","Nc1ccc2c(c1)C=C(C(C2=O)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)O)N=Nc1ccc(c2c1C=CC1C2O1)N=Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O)S(=O)(=O)O","C40H27N7O14S4",4.036,0,957.049881534,958.057157986,980.039102614,975.083707092,956.042605082,1016.06373445]
["BTM87",null,null,"AAEOXZIUGCXWTF-UHFFFAOYSA-N","InChI=1S/C9H13NO/c1-7(11)9(10)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3","NC(c1ccccc1)C(O)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2A6;CYP2B6;CYP2D6;CYP2E1;CYP3A4","52385;52386","(R)-(+)-1-Phenylpropylamine","3082-64-2","AQFLVLHRZFLDDV-UHFFFAOYSA-N","AAEOXZIUGCXWTF-UHFFFAOYSA-N","InChI=1S/C9H13NO/c1-7(11)9(10)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3","NC(c1ccccc1)C(O)C","AAEOXZIUGCXWTF-UHFFFAOYSA-N","InChI=1S/C9H13NO/c1-7(11)9(10)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3","NC(c1ccccc1)C(O)C","C9H13N1O1",0.998,0,151.099714046,152.106990498,174.088935126,169.133539604,150.092437594,210.113566962]
["BTM88",null,null,"AAEPHGQHUKYYSF-UHFFFAOYSA-N","InChI=1S/C20H40O3/c1-3-19(20(22)23)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18(2)21/h18-19,21H,3-17H2,1-2H3,(H,22,23)","CCC(C(=O)O)CCCCCCCCCCCCCCC(O)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2E1",19818,"2-ethyloctadecanoic acid","14276-80-3","OHIOERKSFVRABL-UHFFFAOYSA-N","AAEPHGQHUKYYSF-UHFFFAOYSA-N","InChI=1S/C20H40O3/c1-3-19(20(22)23)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18(2)21/h18-19,21H,3-17H2,1-2H3,(H,22,23)","CCC(C(=O)O)CCCCCCCCCCCCCCC(O)C","AAEPHGQHUKYYSF-UHFFFAOYSA-N","InChI=1S/C20H40O3/c1-3-19(20(22)23)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18(2)21/h18-19,21H,3-17H2,1-2H3,(H,22,23)","CCC(C(=O)O)CCCCCCCCCCCCCCC(O)C","C20H40O3",7.696,0,328.29774514,329.305021592,351.28696622,346.331570698,327.290468688,387.311598056]
["BTM89",null,null,"AAEQYXUHKJOEEX-OTYYAQKOSA-N","InChI=1S/C27H26O3/c1-22(25-18-8-9-19-26(25)28)27(29-20-10-16-23-12-4-2-5-13-23)30-21-11-17-24-14-6-3-7-15-24/h2-19,27-28H,1,20-21H2/b16-10+,17-11+","C=C(c1ccccc1O)C(OC/C=C/c1ccccc1)OC/C=C/c1ccccc1","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP3A4;CYP2D6",88444,"[bis[(3-phenylallyl)oxy]methyl]vinylbenzene","60487-81-2","SEFQOXAMNBWQDZ-UHFFFAOYSA-N","AAEQYXUHKJOEEX-OTYYAQKOSA-N","InChI=1S/C27H26O3/c1-22(25-18-8-9-19-26(25)28)27(29-20-10-16-23-12-4-2-5-13-23)30-21-11-17-24-14-6-3-7-15-24/h2-19,27-28H,1,20-21H2/b16-10+,17-11+","C=C(c1ccccc1O)C(OC/C=C/c1ccccc1)OC/C=C/c1ccccc1","AAEQYXUHKJOEEX-UHFFFAOYSA-N","InChI=1S/C27H26O3/c1-22(25-18-8-9-19-26(25)28)27(29-20-10-16-23-12-4-2-5-13-23)30-21-11-17-24-14-6-3-7-15-24/h2-19,27-28H,1,20-21H2","C=C(c1ccccc1O)C(OCC=Cc1ccccc1)OCC=Cc1ccccc1","C27H26O3",6.468,0,398.188194692,399.195471144,421.177415772,416.22202025,397.18091824,457.202047608]
["BTM90",null,null,"AAETUBORCKORCW-UHFFFAOYSA-N","InChI=1S/C14H11F3N2O4/c1-6-10(14(15,16)17)3-7(20)4-11(6)19-12-9(13(22)23)2-8(21)5-18-12/h2-5,20-21H,1H3,(H,18,19)(H,22,23)","Oc1cnc(c(c1)C(=O)O)Nc1cc(O)cc(c1C)C(F)(F)F","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C9;CYP3A4",115502,"5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid","75369-61-8","JSXNJGKWSWRIGA-UHFFFAOYSA-N","AAETUBORCKORCW-UHFFFAOYSA-N","InChI=1S/C14H11F3N2O4/c1-6-10(14(15,16)17)3-7(20)4-11(6)19-12-9(13(22)23)2-8(21)5-18-12/h2-5,20-21H,1H3,(H,18,19)(H,22,23)","Oc1cnc(c(c1)C(=O)O)Nc1cc(O)cc(c1C)C(F)(F)F","AAETUBORCKORCW-UHFFFAOYSA-N","InChI=1S/C14H11F3N2O4/c1-6-10(14(15,16)17)3-7(20)4-11(6)19-12-9(13(22)23)2-8(21)5-18-12/h2-5,20-21H,1H3,(H,18,19)(H,22,23)","Oc1cnc(c(c1)C(=O)O)Nc1cc(O)cc(c1C)C(F)(F)F","C14H11F3N2O4",3.09299999999999,0,328.067091452,329.074367904,351.056312532,346.10091701,327.059815,387.080944367999]
["BTM91",null,null,"AAEYGZKEDIJJON-UHFFFAOYSA-N","InChI=1S/C20H27NO2/c1-20(2,23)15-21(3)19(22)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19,22-23H,14-15H2,1-3H3","CN(C(CC(c1ccccc1)c1ccccc1)O)CC(O)(C)C","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2B6;CYP2C19;CYP2D6",713,"1-[(3,3-Diphenylpropyl)(methyl)amino]-2-methylpropan-2-ol","100442-33-9","MQWDISMNBYOLAB-UHFFFAOYSA-N","AAEYGZKEDIJJON-UHFFFAOYSA-N","InChI=1S/C20H27NO2/c1-20(2,23)15-21(3)19(22)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19,22-23H,14-15H2,1-3H3","CN(C(CC(c1ccccc1)c1ccccc1)O)CC(O)(C)C","AAEYGZKEDIJJON-UHFFFAOYSA-N","InChI=1S/C20H27NO2/c1-20(2,23)15-21(3)19(22)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19,22-23H,14-15H2,1-3H3","CN(C(CC(c1ccccc1)c1ccccc1)O)CC(O)(C)C","C20H27N1O2",3.412,0,313.204179114,314.211455566,336.193400194,331.238004672,312.196902662,372.21803203]
["BTM92",null,null,"AAEYTKWCYAUNDS-UHFFFAOYSA-N","InChI=1S/C18H15ClN2O4/c1-2-25-18(24)16-17(23)20-13-8-7-10(19)9-12(13)15(21-16)11-5-3-4-6-14(11)22/h3-9,16,22H,2H2,1H3,(H,20,23)","CCOC(=O)C1N=C(c2c(N=C1O)ccc(c2)Cl)c1ccccc1O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2D6",81868,"Ethyl 7-chloro-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepine-3-carboxylate","5606-55-3","DTKOQJNQMOCKQU-UHFFFAOYSA-N","AAEYTKWCYAUNDS-UHFFFAOYSA-N","InChI=1S/C18H15ClN2O4/c1-2-25-18(24)16-17(23)20-13-8-7-10(19)9-12(13)15(21-16)11-5-3-4-6-14(11)22/h3-9,16,22H,2H2,1H3,(H,20,23)","CCOC(=O)C1N=C(c2c(N=C1O)ccc(c2)Cl)c1ccccc1O","AAEYTKWCYAUNDS-UHFFFAOYSA-N","InChI=1S/C18H15ClN2O4/c1-2-25-18(24)16-17(23)20-13-8-7-10(19)9-12(13)15(21-16)11-5-3-4-6-14(11)22/h3-9,16,22H,2H2,1H3,(H,20,23)","CCOC(=O)C1N=C(c2c(N=C1O)ccc(c2)Cl)c1ccccc1O","C18H15Cl1N2O4",3.604,0,358.07203469,359.079311142,381.06125577,376.105860248,357.064758238,417.08588760600003]
["BTM93",null,null,"AAEZGVVAJSPZHM-UHFFFAOYSA-N","InChI=1S/C22H20Cl2O11/c1-11(2)19(28)32-4-6-34-21(30)15-9-16(14(18(24)27)8-13(15)17(23)26)22(31)35-7-5-33-20(29)12(3)10-25/h8-9,25H,1,3-7,10H2,2H3","OCC(=C)C(=O)OCCOC(=O)c1cc(C(=O)OCCOC(=O)C(=C)C)c(cc1C(=O)Cl)C(=O)Cl","BTMR0071;BTMR1091","Allylic hydroxylation","CYP2B6;CYP3A4;CYP2C9",138480,"Bis(2-((2-methyl-1-oxoallyl)oxy)ethyl) 4,6-bis(chloroformyl)isophthalate","94088-04-7","HHADMXONRFLIKP-UHFFFAOYSA-N","AAEZGVVAJSPZHM-UHFFFAOYSA-N","InChI=1S/C22H20Cl2O11/c1-11(2)19(28)32-4-6-34-21(30)15-9-16(14(18(24)27)8-13(15)17(23)26)22(31)35-7-5-33-20(29)12(3)10-25/h8-9,25H,1,3-7,10H2,2H3","OCC(=C)C(=O)OCCOC(=O)c1cc(C(=O)OCCOC(=O)C(=C)C)c(cc1C(=O)Cl)C(=O)Cl","AAEZGVVAJSPZHM-UHFFFAOYSA-N","InChI=1S/C22H20Cl2O11/c1-11(2)19(28)32-4-6-34-21(30)15-9-16(14(18(24)27)8-13(15)17(23)26)22(31)35-7-5-33-20(29)12(3)10-25/h8-9,25H,1,3-7,10H2,2H3","OCC(=C)C(=O)OCCOC(=O)c1cc(C(=O)OCCOC(=O)C(=C)C)c(cc1C(=O)Cl)C(=O)Cl","C22H20Cl2O11",2.41099999999999,0,530.03826688,531.045543332,553.02748796,548.072092438,529.030990428,589.052119795999]
["BTM94",null,null,"AAFARCQKHOPVJO-UHFFFAOYSA-N","InChI=1S/C14H15NO/c16-14-9-2-1-7-13(14)8-3-5-12-6-4-10-15-11-12/h1-2,4,6-7,9-11,16H,3,5,8H2","Oc1ccccc1CCCc1cccnc1","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP3A4;CYP2D6",30403,"3-(3-Phenylpropyl)pyridine","1802-34-2","UFTHZMUVGHIONQ-UHFFFAOYSA-N","AAFARCQKHOPVJO-UHFFFAOYSA-N","InChI=1S/C14H15NO/c16-14-9-2-1-7-13(14)8-3-5-12-6-4-10-15-11-12/h1-2,4,6-7,9-11,16H,3,5,8H2","Oc1ccccc1CCCc1cccnc1","AAFARCQKHOPVJO-UHFFFAOYSA-N","InChI=1S/C14H15NO/c16-14-9-2-1-7-13(14)8-3-5-12-6-4-10-15-11-12/h1-2,4,6-7,9-11,16H,3,5,8H2","Oc1ccccc1CCCc1cccnc1","C14H15N1O1",2.85699999999999,0,213.11536411,214.122640562,236.10458519,231.149189668,212.108087658,272.129217026]
["BTM95",null,null,"AAFBLGNAYKGZMQ-DYTRJAOYSA-N","InChI=1S/C29H39NO3/c1-21(23-19-25-27(26(31)20-23)29(4,5)11-10-28(25,2)3)18-22-6-8-24(9-7-22)33-17-14-30-12-15-32-16-13-30/h6-9,18-20,31H,10-17H2,1-5H3/b21-18+","C/C(=C\\c1ccc(cc1)OCCN1CCOCC1)/c1cc(O)c2c(c1)C(C)(C)CCC2(C)C","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",12352,"mofarotene","125533-88-2","OUQPTBCOEKUHBH-UHFFFAOYSA-N","AAFBLGNAYKGZMQ-DYTRJAOYSA-N","InChI=1S/C29H39NO3/c1-21(23-19-25-27(26(31)20-23)29(4,5)11-10-28(25,2)3)18-22-6-8-24(9-7-22)33-17-14-30-12-15-32-16-13-30/h6-9,18-20,31H,10-17H2,1-5H3/b21-18+","C/C(=C\\c1ccc(cc1)OCCN1CCOCC1)/c1cc(O)c2c(c1)C(C)(C)CCC2(C)C","AAFBLGNAYKGZMQ-UHFFFAOYSA-N","InChI=1S/C29H39NO3/c1-21(23-19-25-27(26(31)20-23)29(4,5)11-10-28(25,2)3)18-22-6-8-24(9-7-22)33-17-14-30-12-15-32-16-13-30/h6-9,18-20,31H,10-17H2,1-5H3","CC(=Cc1ccc(cc1)OCCN1CCOCC1)c1cc(O)c2c(c1)C(C)(C)CCC2(C)C","C29H39N1O3",7.093,0,449.292994118,450.30027057,472.282215198,467.326819676,448.285717666,508.306847034]
["BTM96",null,null,"AAFBLRNJAITKJW-UHFFFAOYSA-N","InChI=1S/C17H9ClF8N2O5/c18-7-5-6(1-4-10(7)32-16(22,23)14(21)33-17(24,25)26)27-15(31)28-13(30)11-8(19)2-3-9(29)12(11)20/h1-5,14,29H,(H2,27,28,30,31)","OC(=Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F)N=C(c1c(F)ccc(c1F)O)O","BTMR1041;BTMR1040","Hydroxylation of aromatic carbon para to halide group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP3A4;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6",8532,"Novaluron","116714-46-6","NJPPVKZQTLUDBO-UHFFFAOYSA-N","AAFBLRNJAITKJW-UHFFFAOYSA-N","InChI=1S/C17H9ClF8N2O5/c18-7-5-6(1-4-10(7)32-16(22,23)14(21)33-17(24,25)26)27-15(31)28-13(30)11-8(19)2-3-9(29)12(11)20/h1-5,14,29H,(H2,27,28,30,31)","OC(=Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F)N=C(c1c(F)ccc(c1F)O)O","AAFBLRNJAITKJW-UHFFFAOYSA-N","InChI=1S/C17H9ClF8N2O5/c18-7-5-6(1-4-10(7)32-16(22,23)14(21)33-17(24,25)26)27-15(31)28-13(30)11-8(19)2-3-9(29)12(11)20/h1-5,14,29H,(H2,27,28,30,31)","OC(=Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F)N=C(c1c(F)ccc(c1F)O)O","C17H9Cl1F8N2O5",5.31699999999999,0,508.007224718,509.01450117,530.996445798,526.041050276,506.999948266,567.021077634]
["BTM97","4-ethenyl-1,2-diethylbenzene",null,"AAFBMECIUXRJMV-UHFFFAOYSA-N","InChI=1S/C12H16/c1-4-10-7-8-11(5-2)12(6-3)9-10/h4,7-9H,1,5-6H2,2-3H3","CCc1cc(C=C)ccc1CC","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP3A4",130226,"1,2,4-Triethylbenzene","877-44-1","WNLWIOJSURYFIB-UHFFFAOYSA-N","AAFBMECIUXRJMV-UHFFFAOYSA-N","InChI=1S/C12H16/c1-4-10-7-8-11(5-2)12(6-3)9-10/h4,7-9H,1,5-6H2,2-3H3","CCc1cc(C=C)ccc1CC","AAFBMECIUXRJMV-UHFFFAOYSA-N","InChI=1S/C12H16/c1-4-10-7-8-11(5-2)12(6-3)9-10/h4,7-9H,1,5-6H2,2-3H3","CCc1cc(C=C)ccc1CC","C12H16",4.761,0,160.125200512,161.132476964,183.114421592,178.15902607,159.11792406,219.139053427999]
["BTM98",null,null,"AAFCVXAMMVVHJM-UHFFFAOYSA-N","InChI=1S/C15H9N3O3/c16-9-17-13-4-2-1-3-12(13)15(18(20)21)7-10-5-6-11(19)8-14(10)17/h1-8,19H","N#CN1c2cc(O)ccc2C=C(c2c1cccc2)N(=O)=O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",118910,"10-Nitro-5H-dibenz(b,f)azepine-5-carbonitrile","78880-63-4","HENMVDHJHVQKCQ-UHFFFAOYSA-N","AAFCVXAMMVVHJM-UHFFFAOYSA-N","InChI=1S/C15H9N3O3/c16-9-17-13-4-2-1-3-12(13)15(18(20)21)7-10-5-6-11(19)8-14(10)17/h1-8,19H","N#CN1c2cc(O)ccc2C=C(c2c1cccc2)[N+](=O)[O-]","AAFCVXAMMVVHJM-UHFFFAOYSA-N","InChI=1S/C15H9N3O3/c16-9-17-13-4-2-1-3-12(13)15(18(20)21)7-10-5-6-11(19)8-14(10)17/h1-8,19H","N#CN1c2cc(O)ccc2C=C(c2c1cccc2)[N+](=O)[O-]","C15H9N3O3",3.714,0,279.064391178,280.07166763,302.053612258,297.098216736,278.057114726,338.078244093999]
["BTM99",null,null,"AAFFKLHRAXPPBJ-UHFFFAOYSA-N","InChI=1S/C24H37NO5/c1-4-6-8-10-12-14-22(27)29-18-21-20(17-26)16-25-19(3)24(21)30-23(28)15-13-11-9-7-5-2/h5,16,26H,2,4,6-15,17-18H2,1,3H3","CCCCCCCC(=O)OCc1c(CO)cnc(c1OC(=O)CCCCCC=C)C","BTMR1190","Terminal desaturation","CYP2C9;CYP3A4",114984,"Pyridoxine 4,5-dicaprylate","749-99-5","IVCPRWHRGQGMPM-UHFFFAOYSA-N","AAFFKLHRAXPPBJ-UHFFFAOYSA-N","InChI=1S/C24H37NO5/c1-4-6-8-10-12-14-22(27)29-18-21-20(17-26)16-25-19(3)24(21)30-23(28)15-13-11-9-7-5-2/h5,16,26H,2,4,6-15,17-18H2,1,3H3","CCCCCCCC(=O)OCc1c(CO)cnc(c1OC(=O)CCCCCC=C)C","AAFFKLHRAXPPBJ-UHFFFAOYSA-N","InChI=1S/C24H37NO5/c1-4-6-8-10-12-14-22(27)29-18-21-20(17-26)16-25-19(3)24(21)30-23(28)15-13-11-9-7-5-2/h5,16,26H,2,4,6-15,17-18H2,1,3H3","CCCCCCCC(=O)OCc1c(CO)cnc(c1OC(=O)CCCCCC=C)C","C24H37N1O5",5.818,0,419.267173294,420.274449746,442.256394374,437.300998852,418.259896842,478.281026209999]
["BTM100",null,null,"AAFGITOZYQYWRW-UHFFFAOYSA-N","InChI=1S/C17H24O3/c1-2-3-4-5-7-10-15(18)13-14-17(19)20-16-11-8-6-9-12-16/h2,6,8-9,11-12,15,18H,1,3-5,7,10,13-14H2","C=CCCCCCC(CCC(=O)Oc1ccccc1)O","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP1A2;CYP2C9;CYP3A4",31366,"Phenyl undec-10-enoate","18508-59-3","RIYUQGWFHCLLDM-UHFFFAOYSA-N","AAFGITOZYQYWRW-UHFFFAOYSA-N","InChI=1S/C17H24O3/c1-2-3-4-5-7-10-15(18)13-14-17(19)20-16-11-8-6-9-12-16/h2,6,8-9,11-12,15,18H,1,3-5,7,10,13-14H2","C=CCCCCCC(CCC(=O)Oc1ccccc1)O","AAFGITOZYQYWRW-UHFFFAOYSA-N","InChI=1S/C17H24O3/c1-2-3-4-5-7-10-15(18)13-14-17(19)20-16-11-8-6-9-12-16/h2,6,8-9,11-12,15,18H,1,3-5,7,10,13-14H2","C=CCCCCCC(CCC(=O)Oc1ccccc1)O","C17H24O3",4.583,0,276.172544628,277.17982108,299.161765708,294.206370186,275.165268176,335.186397544]
["BTM101",null,null,"AAFGUYUMQQMOCO-CYYJNZCTSA-N","InChI=1S/C24H18N4O6/c1-34-17-8-10-20(21(13-17)28(32)33)26-27-22-18-9-7-16(29)11-14(18)12-19(23(22)30)24(31)25-15-5-3-2-4-6-15/h2-13,29-30H,1H3,(H,25,31)/b27-26+","COc1ccc(c(c1)N(=O)=O)/N=N/c1c(O)c(cc2c1ccc(c2)O)C(=Nc1ccccc1)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",65815,"2-Naphthalenecarboxamide, 3-hydroxy-4-[(4-methoxy-2-nitrophenyl)azo]-N-phenyl-","4154-63-6","JNRQCXTYTFQXIQ-UHFFFAOYSA-N","AAFGUYUMQQMOCO-CYYJNZCTSA-N","InChI=1S/C24H18N4O6/c1-34-17-8-10-20(21(13-17)28(32)33)26-27-22-18-9-7-16(29)11-14(18)12-19(23(22)30)24(31)25-15-5-3-2-4-6-15/h2-13,29-30H,1H3,(H,25,31)/b27-26+","COc1ccc(c(c1)[N+](=O)[O-])/N=N/c1c(O)c(cc2c1ccc(c2)O)C(=Nc1ccccc1)O","AAFGUYUMQQMOCO-UHFFFAOYSA-N","InChI=1S/C24H18N4O6/c1-34-17-8-10-20(21(13-17)28(32)33)26-27-22-18-9-7-16(29)11-14(18)12-19(23(22)30)24(31)25-15-5-3-2-4-6-15/h2-13,29-30H,1H3,(H,25,31)","COc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)c(cc2c1ccc(c2)O)C(=Nc1ccccc1)O","C24H18N4O6",6.10299999999999,0,458.122634336,459.129910788,481.111855416,476.156459894,457.115357884,517.136487251999]
["BTM102",null,null,"AAFISFJPZHVGSN-UHFFFAOYSA-N","InChI=1S/C14H27N5O4S/c20-4-5-23-11(22)7-15-10(21)3-1-2-6-24-14-12-13(17-8-16-12)18-9-19-14/h12-14,16-20H,1-9H2,(H,15,21)","OCCOC(=O)CN=C(CCCCSC1NCNC2C1NCN2)O","BTMR1061","Hydroxylation of terminal methyl","CYP3A4",38044,"Ethyl N-[1-oxo-5-(1H-purin-6-ylthio)pentyl]glycinate","22181-94-8","GOZRRIWDZQPGMN-UHFFFAOYSA-N","AAFISFJPZHVGSN-UHFFFAOYSA-N","InChI=1S/C14H27N5O4S/c20-4-5-23-11(22)7-15-10(21)3-1-2-6-24-14-12-13(17-8-16-12)18-9-19-14/h12-14,16-20H,1-9H2,(H,15,21)","OCCOC(=O)CN=C(CCCCSC1NCNC2C1NCN2)O","AAFISFJPZHVGSN-UHFFFAOYSA-N","InChI=1S/C14H27N5O4S/c20-4-5-23-11(22)7-15-10(21)3-1-2-6-24-14-12-13(17-8-16-12)18-9-19-14/h12-14,16-20H,1-9H2,(H,15,21)","OCCOC(=O)CN=C(CCCCSC1NCNC2C1NCN2)O","C14H27N5O4S1",-1.507,0,361.178375124,362.185651576,384.167596204,379.212200682,360.171098672,420.19222804]
["BTM103",null,null,"AAFJQAVAESNPEK-UHFFFAOYSA-N","InChI=1S/C7H8O3S/c8-4-2-6-11(9)7-3-1-5-10-7/h1,3-5H,2,6H2","O=CCCS(=O)c1ccco1","BTMR0058","S-Oxidation of alkylarylthioether to sulfoxide","CYP2A6;CYP2E1",106610,"Propanal, 3-(2-furanylthio)-","68922-06-5","VVOWYIAEEPWSHY-UHFFFAOYSA-N","AAFJQAVAESNPEK-UHFFFAOYSA-N","InChI=1S/C7H8O3S/c8-4-2-6-11(9)7-3-1-5-10-7/h1,3-5H,2,6H2","O=CCCS(=O)c1ccco1","AAFJQAVAESNPEK-UHFFFAOYSA-N","InChI=1S/C7H8O3S/c8-4-2-6-11(9)7-3-1-5-10-7/h1,3-5H,2,6H2","O=CCCS(=O)c1ccco1","C7H8O3S1",-0.678999999999999,0,172.019414846,173.026691298,195.008635926,190.053240404,171.012138394,231.033267761999]
["BTM104",null,null,"AAFMJLRNLYRORX-UHFFFAOYSA-N","InChI=1S/C10H12ClNO2/c1-8(13)14-6-5-12-10-4-2-3-9(11)7-10/h2-4,7,12H,5-6H2,1H3","CC(=O)OCCNc1cccc(c1)Cl","BTMR1145;BTMR1142","N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",46275,"Ethanol, 2,2'-[(3-chlorophenyl)imino]bis-, diacetate (ester)","26692-46-6","XLWDHQUMQZTMRU-UHFFFAOYSA-N","AAFMJLRNLYRORX-UHFFFAOYSA-N","InChI=1S/C10H12ClNO2/c1-8(13)14-6-5-12-10-4-2-3-9(11)7-10/h2-4,7,12H,5-6H2,1H3","CC(=O)OCCNc1cccc(c1)Cl","AAFMJLRNLYRORX-UHFFFAOYSA-N","InChI=1S/C10H12ClNO2/c1-8(13)14-6-5-12-10-4-2-3-9(11)7-10/h2-4,7,12H,5-6H2,1H3","CC(=O)OCCNc1cccc(c1)Cl","C10H12Cl1N1O2",2.321,0,213.055656344,214.062932796,236.044877424,231.089481902,212.048379892,272.069509259999]
["BTM105",null,null,"AAFMSBGUXICLCH-UHFFFAOYSA-N","InChI=1S/C12H13NO2/c1-7-2-3-9-8(10(7)6-14-13)4-5-11-12(9)15-11/h2-5,11-12H,6,13H2,1H3","NOCc1c(C)ccc2c1C=CC1C2O1","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",69119,"NAFOMINE","46263-35-8","DSBSLDVRDBLLFL-UHFFFAOYSA-N","AAFMSBGUXICLCH-UHFFFAOYSA-N","InChI=1S/C12H13NO2/c1-7-2-3-9-8(10(7)6-14-13)4-5-11-12(9)15-11/h2-5,11-12H,6,13H2,1H3","NOCc1c(C)ccc2c1C=CC1C2O1","AAFMSBGUXICLCH-UHFFFAOYSA-N","InChI=1S/C12H13NO2/c1-7-2-3-9-8(10(7)6-14-13)4-5-11-12(9)15-11/h2-5,11-12H,6,13H2,1H3","NOCc1c(C)ccc2c1C=CC1C2O1","C12H13N1O2",1.132,0,203.094628666,204.101905118,226.083849746,221.128454224,202.087352214,262.108481581999]
["BTM106","2-methylpropyl 4-oxobutanoate",null,"AAFMVGHJBLBRHQ-UHFFFAOYSA-N","InChI=1S/C8H14O3/c1-7(2)6-11-8(10)4-3-5-9/h5,7H,3-4,6H2,1-2H3","O=CCCC(=O)OCC(C)C","BTMR0052;BTMR1131","O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2C9;CYP2C19;CYP3A4;CYP2C8","74025;139517","Isobutyl 4-(2,4-dichlorophenoxy)butyrate;Isobutyl 4-(4-chloro-2-methylphenoxy)butyrate","51550-64-2;94160-36-8","ASZGOMRWZJMION-UHFFFAOYSA-N;YWYRKYNYHRGXSR-UHFFFAOYSA-N","AAFMVGHJBLBRHQ-UHFFFAOYSA-N","InChI=1S/C8H14O3/c1-7(2)6-11-8(10)4-3-5-9/h5,7H,3-4,6H2,1-2H3","O=CCCC(=O)OCC(C)C","AAFMVGHJBLBRHQ-UHFFFAOYSA-N","InChI=1S/C8H14O3/c1-7(2)6-11-8(10)4-3-5-9/h5,7H,3-4,6H2,1-2H3","O=CCCC(=O)OCC(C)C","C8H14O3",1.103,0,158.094294308,159.10157076,181.083515388,176.128119866,157.087017856,217.108147224]
["BTM107",null,null,"AAFMYWZACFXZFB-UHFFFAOYSA-N","InChI=1S/C20H18N4O6S/c1-11-10-12(2)22-20(21-11)24-31(29,30)14-8-6-13(7-9-14)23-18(26)15-4-3-5-16(25)17(15)19(27)28/h3-10,25H,1-2H3,(H,23,26)(H,27,28)(H,21,22,24)","Cc1cc(C)nc(n1)NS(=O)(=O)c1ccc(cc1)NC(=O)c1cccc(c1C(=O)O)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",139065,"2-(((4-(((4,6-Dimethyl-2-pyrimidinyl)amino)sulphonyl)phenyl)amino)carbonyl)benzoic acid","94134-30-2","ASNQBPSYZGXIDK-UHFFFAOYSA-N","AAFMYWZACFXZFB-UHFFFAOYSA-N","InChI=1S/C20H18N4O6S/c1-11-10-12(2)22-20(21-11)24-31(29,30)14-8-6-13(7-9-14)23-18(26)15-4-3-5-16(25)17(15)19(27)28/h3-10,25H,1-2H3,(H,23,26)(H,27,28)(H,21,22,24)","Cc1cc(C)nc(n1)NS(=O)(=O)c1ccc(cc1)NC(=O)c1cccc(c1C(=O)O)O","AAFMYWZACFXZFB-UHFFFAOYSA-N","InChI=1S/C20H18N4O6S/c1-11-10-12(2)22-20(21-11)24-31(29,30)14-8-6-13(7-9-14)23-18(26)15-4-3-5-16(25)17(15)19(27)28/h3-10,25H,1-2H3,(H,23,26)(H,27,28)(H,21,22,24)","Cc1cc(C)nc(n1)NS(=O)(=O)c1ccc(cc1)NC(=O)c1cccc(c1C(=O)O)O","C20H18N4O6S1",2.38899999999999,0,442.094705066,443.101981518,465.083926146,460.128530624,441.087428614,501.108557982]
["BTM108",null,null,"AAFPIILCHMRTQJ-UHFFFAOYSA-N","InChI=1S/C22H18N2O3/c1-12-7-10-18(25)17(11-12)24-16-9-8-15(23-2)19-20(16)22(27)14-6-4-3-5-13(14)21(19)26/h3-11,23-25H,1-2H3","CNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)Nc1cc(C)ccc1O","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",95530,"9,10-Anthracenedione, 1-(methylamino)-4-[(3-methylphenyl)amino]-","6408-50-0","GBAJQXFGDKEDBM-UHFFFAOYSA-N","AAFPIILCHMRTQJ-UHFFFAOYSA-N","InChI=1S/C22H18N2O3/c1-12-7-10-18(25)17(11-12)24-16-9-8-15(23-2)19-20(16)22(27)14-6-4-3-5-13(14)21(19)26/h3-11,23-25H,1-2H3","CNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)Nc1cc(C)ccc1O","AAFPIILCHMRTQJ-UHFFFAOYSA-N","InChI=1S/C22H18N2O3/c1-12-7-10-18(25)17(11-12)24-16-9-8-15(23-2)19-20(16)22(27)14-6-4-3-5-13(14)21(19)26/h3-11,23-25H,1-2H3","CNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)Nc1cc(C)ccc1O","C22H18N2O3",4.426,0,358.131742456,359.139018908,381.120963536,376.165568014,357.124466004,417.145595371999]
["BTM109",null,null,"AAFPOBXNFROAMZ-UHFFFAOYSA-N","InChI=1S/C9H14FNO3/c10-5-1-4-2-7(9(13)14)11-6(4)3-8(5)12/h4-8,11-12H,1-3H2,(H,13,14)","FC1CC2CC(NC2CC1O)C(=O)O","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",64016,"5-fluoro-1H-indole-2-carboxylic acid","399-76-8","WTXBRZCVLDTWLP-UHFFFAOYSA-N","AAFPOBXNFROAMZ-UHFFFAOYSA-N","InChI=1S/C9H14FNO3/c10-5-1-4-2-7(9(13)14)11-6(4)3-8(5)12/h4-8,11-12H,1-3H2,(H,13,14)","FC1CC2CC(NC2CC1O)C(=O)O","AAFPOBXNFROAMZ-UHFFFAOYSA-N","InChI=1S/C9H14FNO3/c10-5-1-4-2-7(9(13)14)11-6(4)3-8(5)12/h4-8,11-12H,1-3H2,(H,13,14)","FC1CC2CC(NC2CC1O)C(=O)O","C9H14F1N1O3",0.0619999999999999,0,203.095771518,204.10304797,226.084992598,221.129597076,202.088495066,262.109624433999]
["BTM110",null,null,"AAFQFHWNNBHBCV-UHFFFAOYSA-N","InChI=1S/C10H16O2/c1-9(2)7-3-6(4-8(7)11)10(9)5-12-10/h6-8,11H,3-5H2,1-2H3","OC1CC2CC1C(C12CO1)(C)C","BTMR1068;BTMR1067","Hydroxylation of alicyclic secondary carbon","CYP3A4",92116,"3,3-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-oxirane]","62318-94-9","ISNKNHAUYOWDHN-UHFFFAOYSA-N","AAFQFHWNNBHBCV-UHFFFAOYSA-N","InChI=1S/C10H16O2/c1-9(2)7-3-6(4-8(7)11)10(9)5-12-10/h6-8,11H,3-5H2,1-2H3","OC1CC2CC1C(C12CO1)(C)C","AAFQFHWNNBHBCV-UHFFFAOYSA-N","InChI=1S/C10H16O2/c1-9(2)7-3-6(4-8(7)11)10(9)5-12-10/h6-8,11H,3-5H2,1-2H3","OC1CC2CC1C(C12CO1)(C)C","C10H16O2",0.979,0,168.115029752,169.122306204,191.104250832,186.14885531,167.1077533,227.128882667999]
["BTM111","4,4,4-trichlorobutan-1-ol",null,"AAFQIUZXDLICPH-UHFFFAOYSA-N","InChI=1S/C4H7Cl3O/c5-4(6,7)2-1-3-8/h8H,1-3H2","OCCCC(Cl)(Cl)Cl","BTMR1061","Hydroxylation of terminal methyl","CYP2A6;CYP2B6;CYP2E1;CYP3A4",15197,"1,1,1-trichlorobutane","13279-85-1","ABSHBZODGOHLFR-UHFFFAOYSA-N","AAFQIUZXDLICPH-UHFFFAOYSA-N","InChI=1S/C4H7Cl3O/c5-4(6,7)2-1-3-8/h8H,1-3H2","OCCCC(Cl)(Cl)Cl","AAFQIUZXDLICPH-UHFFFAOYSA-N","InChI=1S/C4H7Cl3O/c5-4(6,7)2-1-3-8/h8H,1-3H2","OCCCC(Cl)(Cl)Cl","C4H7Cl3O1",2.053,0,175.956247974,176.963524426,198.945469054,193.990073532,174.948971522,234.970100889999]
["BTM112",null,null,"AAFQKTWRUHWZMA-UHFFFAOYSA-N","InChI=1S/C7H10N2O2/c8-4-5-1-2-7(10)6(3-5)9-11/h1-3,9-11H,4,8H2","NCc1ccc(c(c1)NO)O","BTMR0042;BTMR1103","N-Hydroxylation of primary arylamine;N-Hydroxylation of aniline to hydroxylamine","CYP1A2;CYP2E1",140688,"[(3-ammonio-4-hydroxyphenyl)methyl]ammonium sulphate","94349-43-6","UELKFKHSJHAFIP-UHFFFAOYSA-N","AAFQKTWRUHWZMA-UHFFFAOYSA-N","InChI=1S/C7H10N2O2/c8-4-5-1-2-7(10)6(3-5)9-11/h1-3,9-11H,4,8H2","NCc1ccc(c(c1)NO)O","AAFQKTWRUHWZMA-UHFFFAOYSA-N","InChI=1S/C7H10N2O2/c8-4-5-1-2-7(10)6(3-5)9-11/h1-3,9-11H,4,8H2","NCc1ccc(c(c1)NO)O","C7H10N2O2",0.91,0,154.07422758,155.081504032,177.06344866,172.108053138,153.066951128,213.088080495999]
["BTM113",null,null,"AAFQSBIZYNUGGI-UHFFFAOYSA-N","InChI=1S/C24H30Cl2O7/c1-22-7-5-14(28)11-13(22)3-4-15-16-6-8-24(21(31)32-10-9-27,33-20(30)19(25)26)23(16,2)12-17(29)18(15)22/h5,7,11,15-19,27,29H,3-4,6,8-10,12H2,1-2H3","OCCOC(=O)C1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)OC(=O)C(Cl)Cl","BTMR1061","Hydroxylation of terminal methyl","CYP3A4",34063,"ETIPREDNOL DICLOACETATE","199331-40-3","QAIOVDNCIZSSSF-UHFFFAOYSA-N","AAFQSBIZYNUGGI-UHFFFAOYSA-N","InChI=1S/C24H30Cl2O7/c1-22-7-5-14(28)11-13(22)3-4-15-16-6-8-24(21(31)32-10-9-27,33-20(30)19(25)26)23(16,2)12-17(29)18(15)22/h5,7,11,15-19,27,29H,3-4,6,8-10,12H2,1-2H3","OCCOC(=O)C1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)OC(=O)C(Cl)Cl","AAFQSBIZYNUGGI-UHFFFAOYSA-N","InChI=1S/C24H30Cl2O7/c1-22-7-5-14(28)11-13(22)3-4-15-16-6-8-24(21(31)32-10-9-27,33-20(30)19(25)26)23(16,2)12-17(29)18(15)22/h5,7,11,15-19,27,29H,3-4,6,8-10,12H2,1-2H3","OCCOC(=O)C1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)OC(=O)C(Cl)Cl","C24H30Cl2O7",2.367,0,500.13685872,501.144135172,523.1260798,518.170684278,499.129582268,559.150711636]
["BTM114",null,null,"AAFQTAJGFNQDSX-UHFFFAOYSA-N","InChI=1S/C13H26N2O2/c1-3-15(2)7-6-9-8-14-13-11(17)5-4-10(16)12(9)13/h9-14,16-17H,3-8H2,1-2H3","CCN(CCC1CNC2C1C(O)CCC2O)C","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2D6;CYP3A4",118223,"4-HO-MET","77872-41-4","ORWQBKPSGDRPPA-UHFFFAOYSA-N","AAFQTAJGFNQDSX-UHFFFAOYSA-N","InChI=1S/C13H26N2O2/c1-3-15(2)7-6-9-8-14-13-11(17)5-4-10(16)12(9)13/h9-14,16-17H,3-8H2,1-2H3","CCN(CCC1CNC2C1C(O)CCC2O)C","AAFQTAJGFNQDSX-UHFFFAOYSA-N","InChI=1S/C13H26N2O2/c1-3-15(2)7-6-9-8-14-13-11(17)5-4-10(16)12(9)13/h9-14,16-17H,3-8H2,1-2H3","CCN(CCC1CNC2C1C(O)CCC2O)C","C13H26N2O2",0.339999999999999,0,242.199428092,243.206704544,265.188649172,260.23325365,241.19215164,301.213281007999]
["BTM115",null,null,"AAFQZARASUGFOO-UHFFFAOYSA-N","InChI=1S/C9H12O3S/c1-6(10)8(3)13(11)9-4-5-12-7(9)2/h4-5,8H,1-3H3","CC(=O)C(S(=O)c1ccoc1C)C","BTMR0058","S-Oxidation of alkylarylthioether to sulfoxide","CYP2E1",89809,"3-((2-Methyl-3-furyl)thio)-2-butanone","61295-44-1","AOEYNSLUBHRZPA-UHFFFAOYSA-N","AAFQZARASUGFOO-UHFFFAOYSA-N","InChI=1S/C9H12O3S/c1-6(10)8(3)13(11)9-4-5-12-7(9)2/h4-5,8H,1-3H3","CC(=O)C(S(=O)c1ccoc1C)C","AAFQZARASUGFOO-UHFFFAOYSA-N","InChI=1S/C9H12O3S/c1-6(10)8(3)13(11)9-4-5-12-7(9)2/h4-5,8H,1-3H3","CC(=O)C(S(=O)c1ccoc1C)C","C9H12O3S1",-0.712,0,200.050714974,201.057991426,223.039936054,218.084540532,199.043438522,259.06456789]
["BTM116",null,null,"AAFUBWCNHUIUCB-UHFFFAOYSA-N","InChI=1S/C20H43N3/c1-3-5-7-9-11-13-16-22-17-20-23(19-15-21)18-14-12-10-8-6-4-2/h3,22H,1,4-21H2,2H3","CCCCCCCCN(CCNCCCCCCC=C)CCN","BTMR1190","Terminal desaturation","CYP2D6;CYP3A4",74167,"N-(2-aminoethyl)-N,N'-dioctylethylenediamine","51637-95-7","NPAUMJDWBXKMMQ-UHFFFAOYSA-N","AAFUBWCNHUIUCB-UHFFFAOYSA-N","InChI=1S/C20H43N3/c1-3-5-7-9-11-13-16-22-17-20-23(19-15-21)18-14-12-10-8-6-4-2/h3,22H,1,4-21H2,2H3","CCCCCCCCN(CCNCCCCCCC=C)CCN","AAFUBWCNHUIUCB-UHFFFAOYSA-N","InChI=1S/C20H43N3/c1-3-5-7-9-11-13-16-22-17-20-23(19-15-21)18-14-12-10-8-6-4-2/h3,22H,1,4-21H2,2H3","CCCCCCCCN(CCNCCCCCCC=C)CCN","C20H43N3",5.787,0,325.345698406,326.352974858,348.334919486,343.379523964,324.338421954,384.359551321999]
["BTM117",null,null,"AAFVLESTZFFGMV-UHFFFAOYSA-N","InChI=1S/C23H29N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,18,22H,2,9,14-17,19H2,1H3/q+1","CCCC(=O)N(c1ccccc1)C1CC[N+](=CC1)CCc1ccccc1","BTMR1187","Formation of imminium ion from N-substituted piperidine","CYP2C19;CYP3A4",8565,"Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-","1169-70-6","QQOMYEQLWQJRKK-UHFFFAOYSA-N","AAFVLESTZFFGMV-UHFFFAOYSA-N","InChI=1S/C23H29N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,18,22H,2,9,14-17,19H2,1H3/q+1","CCCC(=O)N(c1ccccc1)C1CC[N+](=CC1)CCc1ccccc1","AAFVLESTZFFGMV-UHFFFAOYSA-N","InChI=1S/C23H29N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,18,22H,2,9,14-17,19H2,1H3/q+1","CCCC(=O)N(c1ccccc1)C1CC[N+](=CC1)CCc1ccccc1","C23H29N2O1",4.409,1,349.227988568,350.23526502,372.217209648,367.261814126,348.220712116,408.241841483999]
["BTM118",null,null,"AAFWTQNVEGXFKN-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15(19)6-8-20(2)16(14)10-17(24)21(20,26)18(25)11-22/h9,14-17,22,24,26H,3-8,10-11H2,1-2H3","OCC(=O)C1(O)C(O)CC2C1(C)CCC1C2CCC2=CC(=O)CCC12C","BTMR0407","16-Hydroxylation of sterol","CYP3A4",23175,"Cortodoxone","152-58-9","WHBHBVVOGNECLV-UHFFFAOYSA-N","AAFWTQNVEGXFKN-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15(19)6-8-20(2)16(14)10-17(24)21(20,26)18(25)11-22/h9,14-17,22,24,26H,3-8,10-11H2,1-2H3","OCC(=O)C1(O)C(O)CC2C1(C)CCC1C2CCC2=CC(=O)CCC12C","AAFWTQNVEGXFKN-UHFFFAOYSA-N","InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15(19)6-8-20(2)16(14)10-17(24)21(20,26)18(25)11-22/h9,14-17,22,24,26H,3-8,10-11H2,1-2H3","OCC(=O)C1(O)C(O)CC2C1(C)CCC1C2CCC2=CC(=O)CCC12C","C21H30O5",2.255,0,362.20932406,363.216600512,385.19854514,380.243149618,361.202047608,421.223176976]
["BTM119",null,null,"AAFYIOQSMLMLAM-UHFFFAOYSA-N","InChI=1S/C12H28O5Si/c1-5-8-14-18(15-9-6-2,16-10-7-3)17-11-12(4)13/h12-13H,5-11H2,1-4H3","CCCO[Si](OCC(O)C)(OCCC)OCCC","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2A6;CYP2B6;CYP3A4",103063,"tetrapropyl orthosilicate","682-01-9","ZQZCOBSUOFHDEE-UHFFFAOYSA-N","AAFYIOQSMLMLAM-UHFFFAOYSA-N","InChI=1S/C12H28O5Si/c1-5-8-14-18(15-9-6-2,16-10-7-3)17-11-12(4)13/h12-13H,5-11H2,1-4H3","CCCO[Si](OCC(O)C)(OCCC)OCCC","AAFYIOQSMLMLAM-UHFFFAOYSA-N","InChI=1S/C12H28O5Si/c1-5-8-14-18(15-9-6-2,16-10-7-3)17-11-12(4)13/h12-13H,5-11H2,1-4H3","CCCO[Si](OCC(O)C)(OCCC)OCCC","C12H28O5Si1",2.302,0,280.170600486,281.177876938,303.159821566,298.204426044,279.163324034,339.184453402]
["BTM120",null,null,"AAGBDROYWMDFJW-UHFFFAOYSA-N","InChI=1S/C5H3BrINO/c6-3-1-2-4(7)8-5(3)9/h1-2H,(H,8,9)","Ic1ccc(c(n1)O)Br","BTMR1040;BTMR1039","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",38395,"5-Bromo-2-iodopyridine","223463-13-6","HSNBRDZXJMPDGH-UHFFFAOYSA-N","AAGBDROYWMDFJW-UHFFFAOYSA-N","InChI=1S/C5H3BrINO/c6-3-1-2-4(7)8-5(3)9/h1-2H,(H,8,9)","Ic1ccc(c(n1)O)Br","AAGBDROYWMDFJW-UHFFFAOYSA-N","InChI=1S/C5H3BrINO/c6-3-1-2-4(7)8-5(3)9/h1-2H,(H,8,9)","Ic1ccc(c(n1)O)Br","C5H3Br1I1N1O1",3.04699999999999,0,298.844274626,299.851551078,321.833495706,316.878100184,297.836998174,357.858127541999]
["BTM121",null,null,"AAGBQYGKGXMELJ-UHFFFAOYSA-N","InChI=1S/C36H28N4O5S3/c41-27-14-8-7-13-25(27)19-29(42)39-30-33(43)40-31(35(44)45-32(23-9-3-1-4-10-23)24-11-5-2-6-12-24)28(21-46-34(30)40)48-36-38-26(20-47-36)22-15-17-37-18-16-22/h1-18,20,30,32,34,41H,19,21H2,(H,39,42)","OC(=NC1C(=O)N2C1SCC(=C2C(=O)OC(c1ccccc1)c1ccccc1)Sc1scc(n1)c1ccncc1)Cc1ccccc1O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C9;CYP3A4;CYP2D6",64230,"5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 8-oxo-7-[(2-phenylacetyl)amino]-3-[[4-(4-pyridinyl)-2-thiazolyl]thio]-, diphenylmethyl ester, (6R,7R)-","400827-68-1","VXJFBSXELWIKCO-UHFFFAOYSA-N","AAGBQYGKGXMELJ-UHFFFAOYSA-N","InChI=1S/C36H28N4O5S3/c41-27-14-8-7-13-25(27)19-29(42)39-30-33(43)40-31(35(44)45-32(23-9-3-1-4-10-23)24-11-5-2-6-12-24)28(21-46-34(30)40)48-36-38-26(20-47-36)22-15-17-37-18-16-22/h1-18,20,30,32,34,41H,19,21H2,(H,39,42)","OC(=NC1C(=O)N2C1SCC(=C2C(=O)OC(c1ccccc1)c1ccccc1)Sc1scc(n1)c1ccncc1)Cc1ccccc1O","AAGBQYGKGXMELJ-UHFFFAOYSA-N","InChI=1S/C36H28N4O5S3/c41-27-14-8-7-13-25(27)19-29(42)39-30-33(43)40-31(35(44)45-32(23-9-3-1-4-10-23)24-11-5-2-6-12-24)28(21-46-34(30)40)48-36-38-26(20-47-36)22-15-17-37-18-16-22/h1-18,20,30,32,34,41H,19,21H2,(H,39,42)","OC(=NC1C(=O)N2C1SCC(=C2C(=O)OC(c1ccccc1)c1ccccc1)Sc1scc(n1)c1ccncc1)Cc1ccccc1O","C36H28N4O5S3",5.16899999999999,0,692.122182226,693.129458678,715.111403306,710.156007784,691.114905774,751.136035142]
["BTM122",null,null,"AAGFAFOKXDOQOP-GQCTYLIASA-N","InChI=1S/C12H14O5/c1-2-15-10(14)6-4-8-3-5-9(16-7-13)12-11(8)17-12/h3-6,11-13H,2,7H2,1H3/b6-4+","CCOC(=O)/C=C/C1=CC=C(C2C1O2)OCO","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",15573,"Ethyl hydroxymethoxycinnamate","1333-54-6","DBWZHPLQAQFVRY-UHFFFAOYSA-N","AAGFAFOKXDOQOP-GQCTYLIASA-N","InChI=1S/C12H14O5/c1-2-15-10(14)6-4-8-3-5-9(16-7-13)12-11(8)17-12/h3-6,11-13H,2,7H2,1H3/b6-4+","CCOC(=O)/C=C/C1=CC=C(C2C1O2)OCO","AAGFAFOKXDOQOP-UHFFFAOYSA-N","InChI=1S/C12H14O5/c1-2-15-10(14)6-4-8-3-5-9(16-7-13)12-11(8)17-12/h3-6,11-13H,2,7H2,1H3","CCOC(=O)C=CC1=CC=C(C2C1O2)OCO","C12H14O5",0.268999999999999,0,238.084123548,239.0914,261.073344628,256.117949106,237.076847096,297.097976464]
["BTM123","2-hydroxy-N-(3-hydroxypropyl)benzamide",null,"AAGFAMGDZPRUPS-UHFFFAOYSA-N","InChI=1S/C10H13NO3/c12-7-3-6-11-10(14)8-4-1-2-5-9(8)13/h1-2,4-5,12-13H,3,6-7H2,(H,11,14)","OCCCN=C(c1ccccc1O)O","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2C19;CYP2D6;CYP2E1;CYP3A4",114748,"N-Propylsalicylamide","7461-94-1","IJIQGUFVADZGKO-UHFFFAOYSA-N","AAGFAMGDZPRUPS-UHFFFAOYSA-N","InChI=1S/C10H13NO3/c12-7-3-6-11-10(14)8-4-1-2-5-9(8)13/h1-2,4-5,12-13H,3,6-7H2,(H,11,14)","OCCCN=C(c1ccccc1O)O","AAGFAMGDZPRUPS-UHFFFAOYSA-N","InChI=1S/C10H13NO3/c12-7-3-6-11-10(14)8-4-1-2-5-9(8)13/h1-2,4-5,12-13H,3,6-7H2,(H,11,14)","OCCCN=C(c1ccccc1O)O","C10H13N1O3",1.517,0,195.089543286,196.096819738,218.078764366,213.123368844,194.082266834,254.103396202]
["BTM124",null,null,"AAGIXSSLYXKXDE-JSNTXXRISA-N","InChI=1S/C40H23Cl3N8O9/c41-20-8-11-30(32(15-20)50(57)58)46-48-35-23-5-2-1-4-19(23)14-26(37(35)53)40(56)45-29-13-10-22(17-28(29)43)44-39(55)27-18-25-24(6-3-7-34(25)52)36(38(27)54)49-47-31-12-9-21(42)16-33(31)51(59)60/h1-18,52-54H,(H,44,55)(H,45,56)/b48-46-,49-47+","Clc1ccc(c(c1)N(=O)=O)/N=N\\c1c(O)c(cc2c1cccc2)C(=Nc1ccc(cc1Cl)N=C(c1cc2c(O)cccc2c(c1O)/N=N/c1ccc(cc1N(=O)=O)Cl)O)O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP3A4",58869,"N,N'-(2-chloro-1,4-phenylene)bis[4-[(4-chloro-2-nitrophenyl)azo]-3-hydroxynaphthalene-2-carboxamide]","35869-64-8","IDISPOJSCQQBFF-UHFFFAOYSA-N","AAGIXSSLYXKXDE-JSNTXXRISA-N","InChI=1S/C40H23Cl3N8O9/c41-20-8-11-30(32(15-20)50(57)58)46-48-35-23-5-2-1-4-19(23)14-26(37(35)53)40(56)45-29-13-10-22(17-28(29)43)44-39(55)27-18-25-24(6-3-7-34(25)52)36(38(27)54)49-47-31-12-9-21(42)16-33(31)51(59)60/h1-18,52-54H,(H,44,55)(H,45,56)/b48-46-,49-47+","Clc1ccc(c(c1)[N+](=O)[O-])/N=N\\c1c(O)c(cc2c1cccc2)C(=Nc1ccc(cc1Cl)N=C(c1cc2c(O)cccc2c(c1O)/N=N/c1ccc(cc1[N+](=O)[O-])Cl)O)O","AAGIXSSLYXKXDE-UHFFFAOYSA-N","InChI=1S/C40H23Cl3N8O9/c41-20-8-11-30(32(15-20)50(57)58)46-48-35-23-5-2-1-4-19(23)14-26(37(35)53)40(56)45-29-13-10-22(17-28(29)43)44-39(55)27-18-25-24(6-3-7-34(25)52)36(38(27)54)49-47-31-12-9-21(42)16-33(31)51(59)60/h1-18,52-54H,(H,44,55)(H,45,56)","Clc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)c(cc2c1cccc2)C(=Nc1ccc(cc1Cl)N=C(c1cc2c(O)cccc2c(c1O)N=Nc1ccc(cc1[N+](=O)[O-])Cl)O)O","C40H23Cl3N8O9",12.6259999999999,0,864.065357526,865.072633978,887.054578606,882.099183084,863.058081074,923.079210442]
["BTM125",null,null,"AAGIZYKSXRDXEA-UHFFFAOYSA-N","InChI=1S/C14H28N2O2/c1-4-5-6-7-8-14(2,3)13-15-12(18)11-16(13)9-10-17/h12,17-18H,4-11H2,1-3H3","CCCCCCC(C1=NC(CN1CCO)O)(C)C","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP2D6",136912,"2-(dimethylheptyl)-4,5-dihydro-1H-imidazole-1-ethanol","93904-99-5","RGSKVIGUZKNKTI-UHFFFAOYSA-N","AAGIZYKSXRDXEA-UHFFFAOYSA-N","InChI=1S/C14H28N2O2/c1-4-5-6-7-8-14(2,3)13-15-12(18)11-16(13)9-10-17/h12,17-18H,4-11H2,1-3H3","CCCCCCC(C1=NC(CN1CCO)O)(C)C","AAGIZYKSXRDXEA-UHFFFAOYSA-N","InChI=1S/C14H28N2O2/c1-4-5-6-7-8-14(2,3)13-15-12(18)11-16(13)9-10-17/h12,17-18H,4-11H2,1-3H3","CCCCCCC(C1=NC(CN1CCO)O)(C)C","C14H28N2O2",3.06699999999999,0,256.215078156,257.222354608,279.204299236,274.248903714,255.207801704,315.228931071999]
["BTM126",null,null,"AAGLTWPPIMEDKQ-UHFFFAOYSA-N","InChI=1S/C9H10ClN5O3/c10-8-7(16)3-6(4-12-8)5-14-2-1-11-9(14)13-15(17)18/h3-4,16H,1-2,5H2,(H,11,13)","O=N(=O)NC1=NCCN1Cc1cnc(c(c1)O)Cl","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",4324,"1-(6-chloropyridin-3-ylmethyl)-N-nitroimidazolidin-2-ylidenamine","105827-78-9","YWTYJOPNNQFBPC-UHFFFAOYSA-N","AAGLTWPPIMEDKQ-UHFFFAOYSA-N","InChI=1S/C9H10ClN5O3/c10-8-7(16)3-6(4-12-8)5-14-2-1-11-9(14)13-15(17)18/h3-4,16H,1-2,5H2,(H,11,13)","[O-][N+](=O)NC1=NCCN1Cc1cnc(c(c1)O)Cl","AAGLTWPPIMEDKQ-UHFFFAOYSA-N","InChI=1S/C9H10ClN5O3/c10-8-7(16)3-6(4-12-8)5-14-2-1-11-9(14)13-15(17)18/h3-4,16H,1-2,5H2,(H,11,13)","[O-][N+](=O)NC1=NCCN1Cc1cnc(c(c1)O)Cl","C9H10Cl1N5O3",1.888,0,271.04721694,272.054493392,294.03643802,289.081042498,270.039940488,330.061069855999]
["BTM127",null,null,"AAGLZHBKEIWKGC-UHFFFAOYSA-N","InChI=1S/C20H23N3O/c1-22(2)12-5-13-23-18-7-4-3-6-15(18)8-9-16-10-11-17(14-21)20(24)19(16)23/h3-4,6-7,10-11,24H,5,8-9,12-13H2,1-2H3","N#Cc1ccc2c(c1O)N(CCCN(C)C)c1ccccc1CC2","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C19;CYP2D6;CYP3A4",99495,"cianopramine","66834-24-0","LQXYCDLHSKICDY-UHFFFAOYSA-N","AAGLZHBKEIWKGC-UHFFFAOYSA-N","InChI=1S/C20H23N3O/c1-22(2)12-5-13-23-18-7-4-3-6-15(18)8-9-16-10-11-17(14-21)20(24)19(16)23/h3-4,6-7,10-11,24H,5,8-9,12-13H2,1-2H3","N#Cc1ccc2c(c1O)N(CCCN(C)C)c1ccccc1CC2","AAGLZHBKEIWKGC-UHFFFAOYSA-N","InChI=1S/C20H23N3O/c1-22(2)12-5-13-23-18-7-4-3-6-15(18)8-9-16-10-11-17(14-21)20(24)19(16)23/h3-4,6-7,10-11,24H,5,8-9,12-13H2,1-2H3","N#Cc1ccc2c(c1O)N(CCCN(C)C)c1ccccc1CC2","C20H23N3O1",3.347,0,321.184112386,322.191388838,344.173333466,339.217937944,320.176835934,380.197965301999]
["BTM128",null,null,"AAGMHNGIGUNSKB-CYYJNZCTSA-N","InChI=1S/C24H38N5O5/c1-4-34-21(33)27-26-19(13-30)24(28-29-25)20(32)12-18-16-6-5-14-11-15(31)7-9-22(14,2)17(16)8-10-23(18,24)3/h5,15-20,25,30-32H,4,6-13H2,1-3H3/q+1/b27-26+","CCOC(=O)/N=N/C(C1(N=[N+]=N)C(O)CC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)CO","BTMR1061","Hydroxylation of terminal methyl","CYP3A4",143088,"Ethyl (17-azido-3ß,16a-dihydroxypregn-5-en-20-ylidene)carbazate","98072-26-5","YSGVAUHGYXOYCX-UHFFFAOYSA-N","LOCZXIHVUZFJBW-CYYJNZCTSA-N","InChI=1S/C24H37N5O5/c1-4-34-21(33)27-26-19(13-30)24(28-29-25)20(32)12-18-16-6-5-14-11-15(31)7-9-22(14,2)17(16)8-10-23(18,24)3/h5,15-20,30-32H,4,6-13H2,1-3H3/b27-26+","CCOC(=O)/N=N/C(C1(N=N#N)C(O)CC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)CO","LOCZXIHVUZFJBW-UHFFFAOYSA-N","InChI=1S/C24H37N5O5/c1-4-34-21(33)27-26-19(13-30)24(28-29-25)20(32)12-18-16-6-5-14-11-15(31)7-9-22(14,2)17(16)8-10-23(18,24)3/h5,15-20,30-32H,4,6-13H2,1-3H3","CCOC(=O)N=NC(C1(N=N#N)C(O)CC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)CO","C24H37N5O5",2.317,0,475.279469334,476.286745786,498.268690414,493.313294892,474.272192882,534.29332225]
["BTM129",null,null,"AAGOKASCJPLXMO-UHFFFAOYSA-N","InChI=1S/C22H35N3O3/c1-15-13-17(26)14-16(2)20(15)23-21(28)22(24(3)4)9-11-25(12-10-22)18-7-5-6-8-19(18)27/h13-14,18-19,26-27H,5-12H2,1-4H3,(H,23,28)","OC1CCCCC1N1CCC(CC1)(N(C)C)C(=O)Nc1c(C)cc(cc1C)O","BTMR1048;BTMR1047;BTMR1036","Hydroxylation of benzene on carbon para to strongly electron donating group;Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of anilide","CYP2C19;CYP2D6;CYP3A4",130681,"transcainide","88296-62-2","MFKCGXDCHAFQQZ-UHFFFAOYSA-N","AAGOKASCJPLXMO-UHFFFAOYSA-N","InChI=1S/C22H35N3O3/c1-15-13-17(26)14-16(2)20(15)23-21(28)22(24(3)4)9-11-25(12-10-22)18-7-5-6-8-19(18)27/h13-14,18-19,26-27H,5-12H2,1-4H3,(H,23,28)","OC1CCCCC1N1CCC(CC1)(N(C)C)C(=O)Nc1c(C)cc(cc1C)O","AAGOKASCJPLXMO-UHFFFAOYSA-N","InChI=1S/C22H35N3O3/c1-15-13-17(26)14-16(2)20(15)23-21(28)22(24(3)4)9-11-25(12-10-22)18-7-5-6-8-19(18)27/h13-14,18-19,26-27H,5-12H2,1-4H3,(H,23,28)","OC1CCCCC1N1CCC(CC1)(N(C)C)C(=O)Nc1c(C)cc(cc1C)O","C22H35N3O3",1.583,0,389.26784201,390.275118462,412.25706309,407.301667568,388.260565558,448.281694925999]
["BTM130",null,null,"AAGSKUWAVFVXMO-VHEBQXMUSA-N","InChI=1S/C16H12ClN5O5/c1-7-14(16(24)21(20-7)10-3-2-4-13-15(10)27-13)19-18-9-5-8(17)11(22(25)26)6-12(9)23/h2-6,9,13-15H,1H3/b19-18+","O=C1C=C(N(=O)=O)C(=CC1/N=N/C1C(=NN(C1=O)C1=CC=CC2C1O2)C)Cl","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",23701,"4-[(5-chloro-2-hydroxy-3-nitrophenyl)azo]-3-methyl-1-phenyl-2-pyrazolin-5-one","15394-93-1","HIYBYIQHGUPAAS-UHFFFAOYSA-N","AAGSKUWAVFVXMO-VHEBQXMUSA-N","InChI=1S/C16H12ClN5O5/c1-7-14(16(24)21(20-7)10-3-2-4-13-15(10)27-13)19-18-9-5-8(17)11(22(25)26)6-12(9)23/h2-6,9,13-15H,1H3/b19-18+","O=C1C=C([N+](=O)[O-])C(=CC1/N=N/C1C(=NN(C1=O)C1=CC=CC2C1O2)C)Cl","AAGSKUWAVFVXMO-UHFFFAOYSA-N","InChI=1S/C16H12ClN5O5/c1-7-14(16(24)21(20-7)10-3-2-4-13-15(10)27-13)19-18-9-5-8(17)11(22(25)26)6-12(9)23/h2-6,9,13-15H,1H3","O=C1C=C([N+](=O)[O-])C(=CC1N=NC1C(=NN(C1=O)C1=CC=CC2C1O2)C)Cl","C16H12Cl1N5O5",1.291,0,389.052696244,390.059972696,412.041917324,407.086521802,388.045419792,448.066549159999]
["BTM131",null,null,"AAGTWHYJRXSSJJ-NQJCQUKBSA-N","InChI=1S/C45H32N10O22S6/c56-36-21-32-23(18-40(83(75,76)77)42(44(32)58)55-53-34-14-7-28(20-38(34)81(69,70)71)51-49-25-3-10-30(11-4-25)79(63,64)65)16-35(36)47-45(59)46-26-5-12-31-22(15-26)17-39(82(72,73)74)41(43(31)57)54-52-33-13-6-27(19-37(33)80(66,67)68)50-48-24-1-8-29(9-2-24)78(60,61)62/h1-21,56-58H,(H2,46,47,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/b50-48+,51-49+,54-52+,55-53+","OC(=Nc1cc2cc(c(c(c2cc1O)O)/N=N/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP3A4",45174,"hexasodium 7,7-(carbonyldiimino)bis[4-hydroxy-3-[[2-sulphonato-4-[(4-sulphonatophenyl)azo]phenyl]azo]naphthalene-2-sulphonate]","2610-10-08","IUNAENBIEJRAKZ-UHFFFAOYSA-N","AAGTWHYJRXSSJJ-NQJCQUKBSA-N","InChI=1S/C45H32N10O22S6/c56-36-21-32-23(18-40(83(75,76)77)42(44(32)58)55-53-34-14-7-28(20-38(34)81(69,70)71)51-49-25-3-10-30(11-4-25)79(63,64)65)16-35(36)47-45(59)46-26-5-12-31-22(15-26)17-39(82(72,73)74)41(43(31)57)54-52-33-13-6-27(19-37(33)80(66,67)68)50-48-24-1-8-29(9-2-24)78(60,61)62/h1-21,56-58H,(H2,46,47,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/b50-48+,51-49+,54-52+,55-53+","OC(=Nc1cc2cc(c(c(c2cc1O)O)/N=N/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O","AAGTWHYJRXSSJJ-UHFFFAOYSA-N","InChI=1S/C45H32N10O22S6/c56-36-21-32-23(18-40(83(75,76)77)42(44(32)58)55-53-34-14-7-28(20-38(34)81(69,70)71)51-49-25-3-10-30(11-4-25)79(63,64)65)16-35(36)47-45(59)46-26-5-12-31-22(15-26)17-39(82(72,73)74)41(43(31)57)54-52-33-13-6-27(19-37(33)80(66,67)68)50-48-24-1-8-29(9-2-24)78(60,61)62/h1-21,56-58H,(H2,46,47,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)","OC(=Nc1cc2cc(c(c(c2cc1O)O)N=Nc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O","C45H32N10O22S6",4.39599999999999,0,1256.001687144,1257.008963596,1278.990908224,1274.035512702,1254.994410692,1315.01554006]
["BTM132",null,null,"AAGUQNLNGRVREU-UHFFFAOYSA-N","InChI=1S/C14H25NO/c1-5-8-15-14(16)13-9-11(4)6-7-12(13)10(2)3/h11-13H,2,5-9H2,1,3-4H3,(H,15,16)","CCCN=C(C1CC(C)CCC1C(=C)C)O","BTMR1190","Terminal desaturation","CYP3A4",113430,"2-(isopropyl)-5-methyl-N-propylcyclohexanecarboxamide","73410-10-3","VHLYQNIIJBSJPU-UHFFFAOYSA-N","AAGUQNLNGRVREU-UHFFFAOYSA-N","InChI=1S/C14H25NO/c1-5-8-15-14(16)13-9-11(4)6-7-12(13)10(2)3/h11-13H,2,5-9H2,1,3-4H3,(H,15,16)","CCCN=C(C1CC(C)CCC1C(=C)C)O","AAGUQNLNGRVREU-UHFFFAOYSA-N","InChI=1S/C14H25NO/c1-5-8-15-14(16)13-9-11(4)6-7-12(13)10(2)3/h11-13H,2,5-9H2,1,3-4H3,(H,15,16)","CCCN=C(C1CC(C)CCC1C(=C)C)O","C14H25N1O1",4.09899999999999,0,223.19361443,224.200890882,246.18283551,241.227439988,222.186337978,282.207467346]
["BTM133",null,null,"AAGXWNZIWQZPOO-UHFFFAOYSA-N","InChI=1S/C14H10O3/c1-8(2)14(15)16-11-7-9-5-3-4-6-10(9)12-13(11)17-12/h3-7H,1H2,2H3","CC(=C)C(=O)Oc1cc2ccccc2c2c1O2","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",3757,"2-Naphthyl methacrylate","10475-46-4","CXOYJPWMGYDJNW-UHFFFAOYSA-N","AAGXWNZIWQZPOO-UHFFFAOYSA-N","InChI=1S/C14H10O3/c1-8(2)14(15)16-11-7-9-5-3-4-6-10(9)12-13(11)17-12/h3-7H,1H2,2H3","CC(=C)C(=O)Oc1cc2ccccc2c2c1O2","AAGXWNZIWQZPOO-UHFFFAOYSA-N","InChI=1S/C14H10O3/c1-8(2)14(15)16-11-7-9-5-3-4-6-10(9)12-13(11)17-12/h3-7H,1H2,2H3","CC(=C)C(=O)Oc1cc2ccccc2c2c1O2","C14H10O3",2.737,0,226.06299418,227.070270632,249.05221526,244.096819738,225.055717728,285.076847096]
["BTM134",null,null,"AAGZOVFFNCPCHA-UHFFFAOYSA-N","InChI=1S/C30H58O8S/c1-25(2)21-17-13-9-5-7-11-15-19-23-37-29(32)27(31)28(39(34,35)36)30(33)38-24-20-16-12-8-6-10-14-18-22-26(3)4/h25-28,31H,5-24H2,1-4H3,(H,34,35,36)","CC(CCCCCCCCCCOC(=O)C(C(S(=O)(=O)O)C(=O)OCCCCCCCCCCC(C)C)O)C","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP3A4",125170,"1,4-diisotridecyl sulfonatosuccinic acid","84540-56-7","XCNMHPMTEZXXTF-UHFFFAOYSA-N","AAGZOVFFNCPCHA-UHFFFAOYSA-N","InChI=1S/C30H58O8S/c1-25(2)21-17-13-9-5-7-11-15-19-23-37-29(32)27(31)28(39(34,35)36)30(33)38-24-20-16-12-8-6-10-14-18-22-26(3)4/h25-28,31H,5-24H2,1-4H3,(H,34,35,36)","CC(CCCCCCCCCCOC(=O)C(C(S(=O)(=O)O)C(=O)OCCCCCCCCCCC(C)C)O)C","AAGZOVFFNCPCHA-UHFFFAOYSA-N","InChI=1S/C30H58O8S/c1-25(2)21-17-13-9-5-7-11-15-19-23-37-29(32)27(31)28(39(34,35)36)30(33)38-24-20-16-12-8-6-10-14-18-22-26(3)4/h25-28,31H,5-24H2,1-4H3,(H,34,35,36)","CC(CCCCCCCCCCOC(=O)C(C(S(=O)(=O)O)C(=O)OCCCCCCCCCCC(C)C)O)C","C30H58O8S1",10.388,0,578.385239546,579.392515998,601.374460626,596.419065104,577.377963094,637.399092462]
["BTM135",null,null,"AAHBBGLXJXDGLA-UHFFFAOYSA-N","InChI=1S/C22H32N2O7/c25-16(7-9-24-13-22(31)15-4-6-18(27)20(29)11-15)2-1-8-23-12-21(30)14-3-5-17(26)19(28)10-14/h3-6,10-11,16,21-31H,1-2,7-9,12-13H2","OC(CCNCC(c1ccc(c(c1)O)O)O)CCCNCC(c1ccc(c(c1)O)O)O","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP3A4",53970,"Hexoprenaline","3215-70-1","OXLZNBCNGJWPRV-UHFFFAOYSA-N","AAHBBGLXJXDGLA-UHFFFAOYSA-N","InChI=1S/C22H32N2O7/c25-16(7-9-24-13-22(31)15-4-6-18(27)20(29)11-15)2-1-8-23-12-21(30)14-3-5-17(26)19(28)10-14/h3-6,10-11,16,21-31H,1-2,7-9,12-13H2","OC(CCNCC(c1ccc(c(c1)O)O)O)CCCNCC(c1ccc(c(c1)O)O)O","AAHBBGLXJXDGLA-UHFFFAOYSA-N","InChI=1S/C22H32N2O7/c25-16(7-9-24-13-22(31)15-4-6-18(27)20(29)11-15)2-1-8-23-12-21(30)14-3-5-17(26)19(28)10-14/h3-6,10-11,16,21-31H,1-2,7-9,12-13H2","OC(CCNCC(c1ccc(c(c1)O)O)O)CCCNCC(c1ccc(c(c1)O)O)O","C22H32N2O7",1.01399999999999,0,436.220951384,437.228227836,459.210172464,454.254776942,435.213674932,495.2348043]
["BTM136","4-(benzoyl)-3-hydroxybenzoic acid",null,"AAHBDMBWIXLMFH-UHFFFAOYSA-N","InChI=1S/C14H10O4/c15-12-8-10(14(17)18)6-7-11(12)13(16)9-4-2-1-3-5-9/h1-8,15H,(H,17,18)","Oc1cc(ccc1C(=O)c1ccccc1)C(=O)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",89558,"4-Benzoylbenzoic acid","611-95-0","IFQUPKAISSPFTE-UHFFFAOYSA-N","AAHBDMBWIXLMFH-UHFFFAOYSA-N","InChI=1S/C14H10O4/c15-12-8-10(14(17)18)6-7-11(12)13(16)9-4-2-1-3-5-9/h1-8,15H,(H,17,18)","Oc1cc(ccc1C(=O)c1ccccc1)C(=O)O","AAHBDMBWIXLMFH-UHFFFAOYSA-N","InChI=1S/C14H10O4/c15-12-8-10(14(17)18)6-7-11(12)13(16)9-4-2-1-3-5-9/h1-8,15H,(H,17,18)","Oc1cc(ccc1C(=O)c1ccccc1)C(=O)O","C14H10O4",3.214,0,242.0579088,243.065185252,265.04712988,260.091734358,241.050632348,301.071761715999]
["BTM137",null,null,"AAHCDXWUAMVHHN-ICVOKDBISA-N","InChI=1S/C23H18N4O9S2/c24-19-20(18-14(21-22(19)36-21)9-13(10-16(18)28)37(30,31)32)27-26-12-6-7-15(17(8-12)38(33,34)35)25-23(29)11-4-2-1-3-5-11/h1-10,18,21-22,24,26H,(H,25,29)(H,30,31,32)(H,33,34,35)/b24-19?,27-20-","OC(=Nc1ccc(cc1S(=O)(=O)O)N/N=C/1\\C(=N)C2OC2C2=CC(=CC(=O)C12)S(=O)(=O)O)c1ccccc1","BTMR0110","Epoxidation of alkene","CYP2C8;CYP2C9;CYP3A4",101144,"Disodium 6-amino-5-[[4-(benzoylamino)-3-sulphonatophenyl]azo]-4-hydroxynaphthalene-2-sulphonate","67875-08-5","NTKBYVUWINRZOM-UHFFFAOYSA-N","SWXFIQOUSYIJMY-GTCLPZENSA-N","InChI=1S/C23H18N4O9S2/c24-19-20(18-14(21-22(19)36-21)9-13(10-16(18)28)37(30,31)32)27-26-12-6-7-15(17(8-12)38(33,34)35)25-23(29)11-4-2-1-3-5-11/h1-10,18,20-22,24H,(H,25,29)(H,30,31,32)(H,33,34,35)/b24-19?,27-26+","OC(=Nc1ccc(cc1S(=O)(=O)O)/N=N/C1C(=N)C2OC2C2=CC(=CC(=O)C12)S(=O)(=O)O)c1ccccc1","SWXFIQOUSYIJMY-UHFFFAOYSA-N","InChI=1S/C23H18N4O9S2/c24-19-20(18-14(21-22(19)36-21)9-13(10-16(18)28)37(30,31)32)27-26-12-6-7-15(17(8-12)38(33,34)35)25-23(29)11-4-2-1-3-5-11/h1-10,18,20-22,24H,(H,25,29)(H,30,31,32)(H,33,34,35)","OC(=Nc1ccc(cc1S(=O)(=O)O)N=NC1C(=N)C2OC2C2=CC(=CC(=O)C12)S(=O)(=O)O)c1ccccc1","C23H18N4O9S2",-0.546,0,558.051519656,559.058796108,581.040740736,576.085345214,557.044243204,617.065372572]
["BTM138",null,null,"AAHFKNSSKJOWMY-UHFFFAOYSA-N","InChI=1S/C18H15Cl3N2OS/c19-14-3-1-13(2-4-14)10-25-18(24,11-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,24H,10-11H2","Clc1ccc(cc1)CSC(c1ccc(cc1Cl)Cl)(Cn1cncc1)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",89911,"sulconazole","61318-90-9","AFNXATANNDIXLG-UHFFFAOYSA-N","AAHFKNSSKJOWMY-UHFFFAOYSA-N","InChI=1S/C18H15Cl3N2OS/c19-14-3-1-13(2-4-14)10-25-18(24,11-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,24H,10-11H2","Clc1ccc(cc1)CSC(c1ccc(cc1Cl)Cl)(Cn1cncc1)O","AAHFKNSSKJOWMY-UHFFFAOYSA-N","InChI=1S/C18H15Cl3N2OS/c19-14-3-1-13(2-4-14)10-25-18(24,11-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,24H,10-11H2","Clc1ccc(cc1)CSC(c1ccc(cc1Cl)Cl)(Cn1cncc1)O","C18H15Cl3N2O1S1",5.046,0,411.99706698,413.004343432,434.98628806,430.030892538,410.989790528,471.010919895999]
["BTM139","Prop-2-ene-1-sulfonyl chloride",null,"AAHFRWRQQDVWPX-UHFFFAOYSA-N","InChI=1S/C3H5ClO2S/c1-2-3-7(4,5)6/h2H,1,3H2","C=CCS(=O)(=O)Cl","BTMR1190","Terminal desaturation","CYP3A4",1648,"Propanesulphonyl chloride","10147-36-1","KPBSJEBFALFJTO-UHFFFAOYSA-N","AAHFRWRQQDVWPX-UHFFFAOYSA-N","InChI=1S/C3H5ClO2S/c1-2-3-7(4,5)6/h2H,1,3H2","C=CCS(=O)(=O)Cl","AAHFRWRQQDVWPX-UHFFFAOYSA-N","InChI=1S/C3H5ClO2S/c1-2-3-7(4,5)6/h2H,1,3H2","C=CCS(=O)(=O)Cl","C3H5Cl1O2S1",0.423999999999999,0,139.96987784,140.977154292,162.95909892,158.003703398,138.962601388,198.983730755999]
["BTM140",null,null,"AAHHXOJESGMKFA-UHFFFAOYSA-N","InChI=1S/C14H20O3/c1-10(9-15)17-13(16)11-5-7-12(8-6-11)14(2,3)4/h5-8,10,15H,9H2,1-4H3","OCC(OC(=O)c1ccc(cc1)C(C)(C)C)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1",101624,"Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester","67952-56-1","RTUBKODHZNPRDT-UHFFFAOYSA-N","AAHHXOJESGMKFA-UHFFFAOYSA-N","InChI=1S/C14H20O3/c1-10(9-15)17-13(16)11-5-7-12(8-6-11)14(2,3)4/h5-8,10,15H,9H2,1-4H3","OCC(OC(=O)c1ccc(cc1)C(C)(C)C)C","AAHHXOJESGMKFA-UHFFFAOYSA-N","InChI=1S/C14H20O3/c1-10(9-15)17-13(16)11-5-7-12(8-6-11)14(2,3)4/h5-8,10,15H,9H2,1-4H3","OCC(OC(=O)c1ccc(cc1)C(C)(C)C)C","C14H20O3",3.526,0,236.1412445,237.148520952,259.13046558,254.175070058,235.133968048,295.155097416]
["BTM141",null,null,"AAHNTGZHYZGBGF-UHFFFAOYSA-N","InChI=1S/C14H19NO2/c1-11-5-7-13(8-6-11)14(4-3-9-15)17-12(2)10-16/h5-8,12,14,16H,3-4,10H2,1-2H3","OCC(OC(c1ccc(cc1)C)CCC#N)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",108031,"4-methyl-?-(1-methylethoxy)benzenebutyronitrile","6965-79-3","AFVNASUMPFJDPV-UHFFFAOYSA-N","AAHNTGZHYZGBGF-UHFFFAOYSA-N","InChI=1S/C14H19NO2/c1-11-5-7-13(8-6-11)14(4-3-9-15)17-12(2)10-16/h5-8,12,14,16H,3-4,10H2,1-2H3","OCC(OC(c1ccc(cc1)C)CCC#N)C","AAHNTGZHYZGBGF-UHFFFAOYSA-N","InChI=1S/C14H19NO2/c1-11-5-7-13(8-6-11)14(4-3-9-15)17-12(2)10-16/h5-8,12,14,16H,3-4,10H2,1-2H3","OCC(OC(c1ccc(cc1)C)CCC#N)C","C14H19N1O2",2.03,0,233.141578858,234.14885531,256.130799938,251.175404416,232.134302406,292.155431773999]
["BTM142",null,null,"AAHPKASURADWHH-UHFFFAOYSA-N","InChI=1S/C18H26N4O6/c1-27-17-13(9-14(22(25)26)15(19)16(17)23)18(24)20-11-4-6-21(7-5-11)10-12-3-2-8-28-12/h9,11-12,23H,2-8,10,19H2,1H3,(H,20,24)","COc1c(cc(c(c1O)N)N(=O)=O)C(=NC1CCN(CC1)CC1CCCO1)O","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C8;CYP2C19;CYP2D6;CYP3A4",4857,"DENIPRIDE","106972-33-2","WUIJEMRFIZSWPL-UHFFFAOYSA-N","AAHPKASURADWHH-UHFFFAOYSA-N","InChI=1S/C18H26N4O6/c1-27-17-13(9-14(22(25)26)15(19)16(17)23)18(24)20-11-4-6-21(7-5-11)10-12-3-2-8-28-12/h9,11-12,23H,2-8,10,19H2,1H3,(H,20,24)","COc1c(cc(c(c1O)N)[N+](=O)[O-])C(=NC1CCN(CC1)CC1CCCO1)O","AAHPKASURADWHH-UHFFFAOYSA-N","InChI=1S/C18H26N4O6/c1-27-17-13(9-14(22(25)26)15(19)16(17)23)18(24)20-11-4-6-21(7-5-11)10-12-3-2-8-28-12/h9,11-12,23H,2-8,10,19H2,1H3,(H,20,24)","COc1c(cc(c(c1O)N)[N+](=O)[O-])C(=NC1CCN(CC1)CC1CCCO1)O","C18H26N4O6",2.263,0,394.185234592,395.192511044,417.174455672,412.21906015,393.17795814,453.199087508]
["BTM143",null,null,"AAHPQRUIQYEFLD-UHFFFAOYSA-N","InChI=1S/C10H12O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h3-7,12H,1-2H3","O=Cc1ccc(c(c1)O)C(C)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP3A4",10957,"4-Isopropylbenzaldehyde","122-03-2","WTWBUQJHJGUZCY-UHFFFAOYSA-N","AAHPQRUIQYEFLD-UHFFFAOYSA-N","InChI=1S/C10H12O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h3-7,12H,1-2H3","O=Cc1ccc(c(c1)O)C(C)C","AAHPQRUIQYEFLD-UHFFFAOYSA-N","InChI=1S/C10H12O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h3-7,12H,1-2H3","O=Cc1ccc(c(c1)O)C(C)C","C10H12O2",2.506,0,164.083729624,165.091006076,187.072950704,182.117555182,163.076453172,223.097582539999]
["BTM144",null,null,"AAHPZNZQFKZDJD-UHFFFAOYSA-N","InChI=1S/C20H32O4/c1-7-19(3,4)14-9-10-16(15(13-14)20(5,6)8-2)24-17(11-12-21)18(22)23/h9-10,13,17,21H,7-8,11-12H2,1-6H3,(H,22,23)","OCCC(C(=O)O)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP2C9;CYP2C19;CYP3A4",16066,"2-[2,4-bis(tert-pentyl)phenoxy]butyric acid","13403-01-5","PHCYXPLSQNMCRY-UHFFFAOYSA-N","AAHPZNZQFKZDJD-UHFFFAOYSA-N","InChI=1S/C20H32O4/c1-7-19(3,4)14-9-10-16(15(13-14)20(5,6)8-2)24-17(11-12-21)18(22)23/h9-10,13,17,21H,7-8,11-12H2,1-6H3,(H,22,23)","OCCC(C(=O)O)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C","AAHPZNZQFKZDJD-UHFFFAOYSA-N","InChI=1S/C20H32O4/c1-7-19(3,4)14-9-10-16(15(13-14)20(5,6)8-2)24-17(11-12-21)18(22)23/h9-10,13,17,21H,7-8,11-12H2,1-6H3,(H,22,23)","OCCC(C(=O)O)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C","C20H32O4",5.632,0,336.230059504,337.237335956,359.219280584,354.263885062,335.222783052,395.24391242]
["BTM145",null,null,"AAHUQHXTJKIKOR-UHFFFAOYSA-N","InChI=1S/C18H16O3/c1-2-3-13-21-18(20)16-11-9-15(10-12-16)17(19)14-7-5-4-6-8-14/h2,4-12H,1,3,13H2","C=CCCOC(=O)c1ccc(cc1)C(=O)c1ccccc1","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP3A4",99740,"Benzoic acid, 4-benzoyl-, butyl ester","67055-68-9","JCRFJXHYVBFWRE-UHFFFAOYSA-N","AAHUQHXTJKIKOR-UHFFFAOYSA-N","InChI=1S/C18H16O3/c1-2-3-13-21-18(20)16-11-9-15(10-12-16)17(19)14-7-5-4-6-8-14/h2,4-12H,1,3,13H2","C=CCCOC(=O)c1ccc(cc1)C(=O)c1ccccc1","AAHUQHXTJKIKOR-UHFFFAOYSA-N","InChI=1S/C18H16O3/c1-2-3-13-21-18(20)16-11-9-15(10-12-16)17(19)14-7-5-4-6-8-14/h2,4-12H,1,3,13H2","C=CCCOC(=O)c1ccc(cc1)C(=O)c1ccccc1","C18H16O3",4.496,0,280.109944372,281.117220824,303.099165452,298.14376993,279.10266792,339.123797288]
["BTM146",null,null,"AAHVCVYCCAGDID-UHFFFAOYSA-N","InChI=1S/C31H24O4/c32-27-11-6-10-23-25(27)17-22(21-15-13-20(14-16-21)19-7-2-1-3-8-19)18-26(23)29-30(33)24-9-4-5-12-28(24)35-31(29)34/h1-16,22,26,32,34H,17-18H2","Oc1cccc2c1CC(CC2c1c(O)oc2c(c1=O)cccc2)c1ccc(cc1)c1ccccc1","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",81882,"Difenacoum","56073-07-5","NZOWVZVFSVRNOR-UHFFFAOYSA-N","AAHVCVYCCAGDID-UHFFFAOYSA-N","InChI=1S/C31H24O4/c32-27-11-6-10-23-25(27)17-22(21-15-13-20(14-16-21)19-7-2-1-3-8-19)18-26(23)29-30(33)24-9-4-5-12-28(24)35-31(29)34/h1-16,22,26,32,34H,17-18H2","Oc1cccc2c1CC(CC2c1c(O)oc2c(c1=O)cccc2)c1ccc(cc1)c1ccccc1","AAHVCVYCCAGDID-UHFFFAOYSA-N","InChI=1S/C31H24O4/c32-27-11-6-10-23-25(27)17-22(21-15-13-20(14-16-21)19-7-2-1-3-8-19)18-26(23)29-30(33)24-9-4-5-12-28(24)35-31(29)34/h1-16,22,26,32,34H,17-18H2","Oc1cccc2c1CC(CC2c1c(O)oc2c(c1=O)cccc2)c1ccc(cc1)c1ccccc1","C31H24O4",8.135,0,460.167459248,461.1747357,483.156680328,478.201284806,459.160182796,519.181312164]
["BTM147",null,null,"AAHVIFUMUZFXJB-UHFFFAOYSA-N","InChI=1S/C9H10O3/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2","OCCC(=O)c1ccccc1O","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2C19;CYP2E1",89368,"2'-Hydroxypropiophenone","610-99-1","KDUWXMIHHIVXER-UHFFFAOYSA-N","AAHVIFUMUZFXJB-UHFFFAOYSA-N","InChI=1S/C9H10O3/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2","OCCC(=O)c1ccccc1O","AAHVIFUMUZFXJB-UHFFFAOYSA-N","InChI=1S/C9H10O3/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2","OCCC(=O)c1ccccc1O","C9H10O3",1.043,0,166.06299418,167.070270632,189.05221526,184.096819738,165.055717728,225.076847096]
["BTM148",null,null,"AAHXAAXLWGOPDX-UHFFFAOYSA-N","InChI=1S/C37H65NO13/c1-13-25-35(9)29(41)22(6)37(50-35)18(2)15-36(17-39,51-37)31(49-33-27(40)24(38(10)11)14-19(3)45-33)20(4)28(21(5)32(43)47-25)48-26-16-34(8,44-12)30(42)23(7)46-26/h18-31,33,39-42H,13-17H2,1-12H3","CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(C2(OC3(OC1(C)C(O)C3C)C(C)C2)CO)OC1OC(C)CC(C1O)N(C)C","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",40974,"Anhydro-Erythromycin","23893-13-2","YKAVHPRGGAUFDN-UHFFFAOYSA-N","AAHXAAXLWGOPDX-UHFFFAOYSA-N","InChI=1S/C37H65NO13/c1-13-25-35(9)29(41)22(6)37(50-35)18(2)15-36(17-39,51-37)31(49-33-27(40)24(38(10)11)14-19(3)45-33)20(4)28(21(5)32(43)47-25)48-26-16-34(8,44-12)30(42)23(7)46-26/h18-31,33,39-42H,13-17H2,1-12H3","CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(C2(OC3(OC1(C)C(O)C3C)C(C)C2)CO)OC1OC(C)CC(C1O)N(C)C","AAHXAAXLWGOPDX-UHFFFAOYSA-N","InChI=1S/C37H65NO13/c1-13-25-35(9)29(41)22(6)37(50-35)18(2)15-36(17-39,51-37)31(49-33-27(40)24(38(10)11)14-19(3)45-33)20(4)28(21(5)32(43)47-25)48-26-16-34(8,44-12)30(42)23(7)46-26/h18-31,33,39-42H,13-17H2,1-12H3","CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(C2(OC3(OC1(C)C(O)C3C)C(C)C2)CO)OC1OC(C)CC(C1O)N(C)C","C37H65N1O13",1.45499999999999,0,731.44559115,732.452867602,754.43481223,749.479416708,730.438314698,790.459444066]
["BTM149",null,null,"AAHXINPFAGOOLZ-UHFFFAOYSA-N","InChI=1S/C20H29NO4/c1-21-13-7-10-16(14-21)25-19(23)20(24,15-8-3-2-4-9-15)17-11-5-6-12-18(17)22/h2-4,8-9,16-18,22,24H,5-7,10-14H2,1H3","CN1CCCC(C1)OC(=O)C(C1CCCCC1O)(c1ccccc1)O","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2C19;CYP2D6;CYP3A4",67721,"OXYCLIPINE","4354-45-4","LCFBCKSQWVQIBY-UHFFFAOYSA-N","AAHXINPFAGOOLZ-UHFFFAOYSA-N","InChI=1S/C20H29NO4/c1-21-13-7-10-16(14-21)25-19(23)20(24,15-8-3-2-4-9-15)17-11-5-6-12-18(17)22/h2-4,8-9,16-18,22,24H,5-7,10-14H2,1H3","CN1CCCC(C1)OC(=O)C(C1CCCCC1O)(c1ccccc1)O","AAHXINPFAGOOLZ-UHFFFAOYSA-N","InChI=1S/C20H29NO4/c1-21-13-7-10-16(14-21)25-19(23)20(24,15-8-3-2-4-9-15)17-11-5-6-12-18(17)22/h2-4,8-9,16-18,22,24H,5-7,10-14H2,1H3","CN1CCCC(C1)OC(=O)C(C1CCCCC1O)(c1ccccc1)O","C20H29N1O4",2.68799999999999,0,347.209658418,348.21693487,370.198879498,365.243483976,346.202381966,406.223511333999]
["BTM150",null,null,"AAIBCMJDJOCKMT-MGDYUOCISA-N","InChI=1S/C35H29N9O8S2/c1-19-15-27(28(44-46)18-26(19)36)41-38-24-11-7-20(8-12-24)21-9-13-25(14-10-21)40-42-33-29(53(47,48)49)16-22-17-30(54(50,51)52)34(35(45)31(22)32(33)37)43-39-23-5-3-2-4-6-23/h2-18,44-46H,36-37H2,1H3,(H,47,48,49)(H,50,51,52)/b41-38+,42-40+,43-39+","ONc1cc(N)c(cc1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O)C","BTMR0042;BTMR1103","N-Hydroxylation of primary arylamine;N-Hydroxylation of aniline to hydroxylamine","CYP2C9;CYP3A4",41586,"C.I. Direct Black 4, disodium salt","2429-83-6","BKBDZNUWZUWXOC-UHFFFAOYSA-N","AAIBCMJDJOCKMT-MGDYUOCISA-N","InChI=1S/C35H29N9O8S2/c1-19-15-27(28(44-46)18-26(19)36)41-38-24-11-7-20(8-12-24)21-9-13-25(14-10-21)40-42-33-29(53(47,48)49)16-22-17-30(54(50,51)52)34(35(45)31(22)32(33)37)43-39-23-5-3-2-4-6-23/h2-18,44-46H,36-37H2,1H3,(H,47,48,49)(H,50,51,52)/b41-38+,42-40+,43-39+","ONc1cc(N)c(cc1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O)C","AAIBCMJDJOCKMT-UHFFFAOYSA-N","InChI=1S/C35H29N9O8S2/c1-19-15-27(28(44-46)18-26(19)36)41-38-24-11-7-20(8-12-24)21-9-13-25(14-10-21)40-42-33-29(53(47,48)49)16-22-17-30(54(50,51)52)34(35(45)31(22)32(33)37)43-39-23-5-3-2-4-6-23/h2-18,44-46H,36-37H2,1H3,(H,47,48,49)(H,50,51,52)","ONc1cc(N)c(cc1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O)C","C35H29N9O8S2",6.26999999999999,0,767.158050438,768.16532689,790.147271518,785.191875996,766.150773986,826.171903353999]
["BTM151",null,null,"AAIBINKNWWEFHE-UHFFFAOYSA-N","InChI=1S/C7H7ClN4O2/c8-4-2-1-3-5(13)6(4)12-7(14)9-10-11-12/h1-3,10-11,13H,(H,9,14)","OC1=NNNN1c1c(O)cccc1Cl","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",143198,"Fentrazamide Metabolite solution","98377-35-6","NTLCSWYRVIMNEI-UHFFFAOYSA-N","OKKJCSROXRCWOY-UHFFFAOYSA-N","InChI=1S/C7H7ClN4O2/c8-4-2-1-3-5(13)6(4)12-7(14)9-10-11-12/h1-3,7,13-14H,(H,9,11)","OC1N=NNN1c1c(O)cccc1Cl","OKKJCSROXRCWOY-UHFFFAOYSA-N","InChI=1S/C7H7ClN4O2/c8-4-2-1-3-5(13)6(4)12-7(14)9-10-11-12/h1-3,7,13-14H,(H,9,11)","OC1N=NNN1c1c(O)cccc1Cl","C7H7Cl1N4O2",1.489,0,214.025753214,215.033029666,237.014974294,232.059578772,213.018476762,273.03960613]
["BTM152",null,null,"AAIBSLXHCNQTPK-UHFFFAOYSA-N","InChI=1S/C29H41N3O7/c1-14-8-9-29(16(3)11-15(2)27(39-29)17(4)26(34)18-7-6-10-31-18)38-20(14)13-22-32-25-21(37-22)12-19(33)24(30-5)23(25)28(35)36/h12,14-18,20,27,30-31,33H,6-11,13H2,1-5H3,(H,35,36)","CNc1c(O)cc2c(c1C(=O)O)nc(o2)CC1OC2(CCC1C)OC(C(CC2C)C)C(C(=O)C1CCCN1)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP3A4","75907;75908","Calcium Ionophore A23187","52665-69-7","HIYAVKIYRIFSCZ-UHFFFAOYSA-N","AAIBSLXHCNQTPK-UHFFFAOYSA-N","InChI=1S/C29H41N3O7/c1-14-8-9-29(16(3)11-15(2)27(39-29)17(4)26(34)18-7-6-10-31-18)38-20(14)13-22-32-25-21(37-22)12-19(33)24(30-5)23(25)28(35)36/h12,14-18,20,27,30-31,33H,6-11,13H2,1-5H3,(H,35,36)","CNc1c(O)cc2c(c1C(=O)O)nc(o2)CC1OC2(CCC1C)OC(C(CC2C)C)C(C(=O)C1CCCN1)C","AAIBSLXHCNQTPK-UHFFFAOYSA-N","InChI=1S/C29H41N3O7/c1-14-8-9-29(16(3)11-15(2)27(39-29)17(4)26(34)18-7-6-10-31-18)38-20(14)13-22-32-25-21(37-22)12-19(33)24(30-5)23(25)28(35)36/h12,14-18,20,27,30-31,33H,6-11,13H2,1-5H3,(H,35,36)","CNc1c(O)cc2c(c1C(=O)O)nc(o2)CC1OC2(CCC1C)OC(C(CC2C)C)C(C(=O)C1CCCN1)C","C29H41N3O7",3.46,0,543.294450682,544.301727134,566.283671762,561.32827624,542.28717423,602.308303598]
["BTM153","2-phenylcyclohexan-1-ol","16201-63-1","AAIBYZBZXNWTPP-UHFFFAOYSA-N","InChI=1S/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2","OC1CCCCC1c1ccccc1","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP1A2;CYP2D6;CYP3A4",122220,"Cyclohexylbenzene","827-52-1","IGARGHRYKHJQSM-UHFFFAOYSA-N","AAIBYZBZXNWTPP-UHFFFAOYSA-N","InChI=1S/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2","OC1CCCCC1c1ccccc1","AAIBYZBZXNWTPP-UHFFFAOYSA-N","InChI=1S/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2","OC1CCCCC1c1ccccc1","C12H16O1",2.709,0,176.120115132,177.127391584,199.109336212,194.15394069,175.11283868,235.133968047999]
["BTM154",null,null,"AAICDNAFUXYEJV-UHFFFAOYSA-N","InChI=1S/C24H38O5/c1-14(3-6-21(28)29)17-4-5-18-22-19(8-9-23(17,18)2)24(13-25)10-7-16(26)11-15(24)12-20(22)27/h14-19,22,25-26H,3-13H2,1-2H3,(H,28,29)","OCC12CCC(CC1CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)O","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",69276,"3-?-hydroxy-7-oxo-5-?-cholan-24-oic acid","4651-67-6","DXOCDBGWDZAYRQ-UHFFFAOYSA-N","AAICDNAFUXYEJV-UHFFFAOYSA-N","InChI=1S/C24H38O5/c1-14(3-6-21(28)29)17-4-5-18-22-19(8-9-23(17,18)2)24(13-25)10-7-16(26)11-15(24)12-20(22)27/h14-19,22,25-26H,3-13H2,1-2H3,(H,28,29)","OCC12CCC(CC1CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)O","AAICDNAFUXYEJV-UHFFFAOYSA-N","InChI=1S/C24H38O5/c1-14(3-6-21(28)29)17-4-5-18-22-19(8-9-23(17,18)2)24(13-25)10-7-16(26)11-15(24)12-20(22)27/h14-19,22,25-26H,3-13H2,1-2H3,(H,28,29)","OCC12CCC(CC1CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)O","C24H38O5",4.21099999999999,0,406.271924316,407.279200768,429.261145396,424.305749874,405.264647864,465.285777232]
["BTM155",null,null,"AAIDCTWHSCTUEV-UHFFFAOYSA-N","InChI=1S/C29H34N2O11/c1-4-39-26(35)22(27(36)40-5-2)24(33)30-20-11-7-18(8-12-20)17-19-9-13-21(14-10-19)31-25(34)23(28(37)41-6-3)29(38)42-16-15-32/h7-14,22-23,32H,4-6,15-17H2,1-3H3,(H,30,33)(H,31,34)","OCCOC(=O)C(C(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC","BTMR1061","Hydroxylation of terminal methyl","CYP2C8;CYP3A4",84783,"Tetraethyl 2,2'-[methylenebis(4,1-phenyleneiminocarbonyl)]bismalonate","58067-54-2","NLFAPZSBRVCHGP-UHFFFAOYSA-N","AAIDCTWHSCTUEV-UHFFFAOYSA-N","InChI=1S/C29H34N2O11/c1-4-39-26(35)22(27(36)40-5-2)24(33)30-20-11-7-18(8-12-20)17-19-9-13-21(14-10-19)31-25(34)23(28(37)41-6-3)29(38)42-16-15-32/h7-14,22-23,32H,4-6,15-17H2,1-3H3,(H,30,33)(H,31,34)","OCCOC(=O)C(C(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC","AAIDCTWHSCTUEV-UHFFFAOYSA-N","InChI=1S/C29H34N2O11/c1-4-39-26(35)22(27(36)40-5-2)24(33)30-20-11-7-18(8-12-20)17-19-9-13-21(14-10-19)31-25(34)23(28(37)41-6-3)29(38)42-16-15-32/h7-14,22-23,32H,4-6,15-17H2,1-3H3,(H,30,33)(H,31,34)","OCCOC(=O)C(C(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC","C29H34N2O11",3.13599999999999,0,586.216259928,587.22353638,609.205481008,604.250085486,585.208983476,645.230112843999]
["BTM156",null,null,"AAIDPNSZGHUAHV-ZDNMBGQJSA-N","InChI=1S/C21H22O5/c1-14(4-3-5-15(2)13-22)8-10-25-21-16-6-7-20(23)26-19(16)12-18-17(21)9-11-24-18/h5-9,11-12,22H,3-4,10,13H2,1-2H3/b14-8+,15-5?","OCC(=CCC/C(=C/COc1c2ccoc2cc2c1ccc(=O)o2)/C)C","BTMR1091;BTMR0071","Allylic hydroxylation","CYP1A2;CYP2C9;CYP2C19;CYP3A4",113760,"Bergamottin","7380-40-7","DBMJZOMNXBSRED-UHFFFAOYSA-N","AAIDPNSZGHUAHV-ZDNMBGQJSA-N","InChI=1S/C21H22O5/c1-14(4-3-5-15(2)13-22)8-10-25-21-16-6-7-20(23)26-19(16)12-18-17(21)9-11-24-18/h5-9,11-12,22H,3-4,10,13H2,1-2H3/b14-8+,15-5?","OCC(=CCC/C(=C/COc1c2ccoc2cc2c1ccc(=O)o2)/C)C","AAIDPNSZGHUAHV-UHFFFAOYSA-N","InChI=1S/C21H22O5/c1-14(4-3-5-15(2)13-22)8-10-25-21-16-6-7-20(23)26-19(16)12-18-17(21)9-11-24-18/h5-9,11-12,22H,3-4,10,13H2,1-2H3","OCC(=CCCC(=CCOc1c2ccoc2cc2c1ccc(=O)o2)C)C","C21H22O5",3.75,0,354.146723804,355.154000256,377.135944884,372.180549362,353.139447352,413.16057672]
["BTM157",null,null,"AAIDRBDMOFWCTR-UHFFFAOYSA-N","InChI=1S/C16H25NO4/c1-10(2)13-9-14(21-12(4)18)11(3)15(19)16(13)20-8-7-17(5)6/h9-10,19H,7-8H2,1-6H3","CN(CCOc1c(cc(c(c1O)C)OC(=O)C)C(C)C)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",78374,"Moxisylyte","54-32-0","VRYMTAVOXVTQEF-UHFFFAOYSA-N","AAIDRBDMOFWCTR-UHFFFAOYSA-N","InChI=1S/C16H25NO4/c1-10(2)13-9-14(21-12(4)18)11(3)15(19)16(13)20-8-7-17(5)6/h9-10,19H,7-8H2,1-6H3","CN(CCOc1c(cc(c(c1O)C)OC(=O)C)C(C)C)C","AAIDRBDMOFWCTR-UHFFFAOYSA-N","InChI=1S/C16H25NO4/c1-10(2)13-9-14(21-12(4)18)11(3)15(19)16(13)20-8-7-17(5)6/h9-10,19H,7-8H2,1-6H3","CN(CCOc1c(cc(c(c1O)C)OC(=O)C)C(C)C)C","C16H25N1O4",2.32099999999999,0,295.17835829,296.185634742,318.16757937,313.212183848,294.171081838,354.192211205999]
["BTM158",null,null,"AAIJBCPVRODDSD-UHFFFAOYSA-N","InChI=1S/C14H21ClN2O4S/c15-9-14(19)13(3-1-2-8-16)17-22(20,21)12-6-4-11(10-18)5-7-12/h4-7,13,17-18H,1-3,8-10,16H2","NCCCCC(C(=O)CCl)NS(=O)(=O)c1ccc(cc1)CO","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",66710,"p-N-(7-amino-1-chloro-2-oxohept-3-yl)toluenesulphonamide","4238-41-9","RDFCSSHDJSZMTQ-UHFFFAOYSA-N","AAIJBCPVRODDSD-UHFFFAOYSA-N","InChI=1S/C14H21ClN2O4S/c15-9-14(19)13(3-1-2-8-16)17-22(20,21)12-6-4-11(10-18)5-7-12/h4-7,13,17-18H,1-3,8-10,16H2","NCCCCC(C(=O)CCl)NS(=O)(=O)c1ccc(cc1)CO","AAIJBCPVRODDSD-UHFFFAOYSA-N","InChI=1S/C14H21ClN2O4S/c15-9-14(19)13(3-1-2-8-16)17-22(20,21)12-6-4-11(10-18)5-7-12/h4-7,13,17-18H,1-3,8-10,16H2","NCCCCC(C(=O)CCl)NS(=O)(=O)c1ccc(cc1)CO","C14H21Cl1N2O4S1",0.344999999999999,0,348.091055612,349.098332064,371.080276692,366.12488117,347.08377916,407.104908528]
["BTM159",null,null,"AAIOOZIGHMYVBL-UHFFFAOYSA-N","InChI=1S/C9H12NO6PS/c1-6-4-9(16-17(18,14-2)15-3)8(11)5-7(6)10(12)13/h4-5,11H,1-3H3","COP(=S)(Oc1cc(C)c(cc1O)N(=O)=O)OC","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",10970,"Fenitrothion","122-14-5","ZNOLGFHPUIJIMJ-UHFFFAOYSA-N","AAIOOZIGHMYVBL-UHFFFAOYSA-N","InChI=1S/C9H12NO6PS/c1-6-4-9(16-17(18,14-2)15-3)8(11)5-7(6)10(12)13/h4-5,11H,1-3H3","COP(=S)(Oc1cc(C)c(cc1O)[N+](=O)[O-])OC","AAIOOZIGHMYVBL-UHFFFAOYSA-N","InChI=1S/C9H12NO6PS/c1-6-4-9(16-17(18,14-2)15-3)8(11)5-7(6)10(12)13/h4-5,11H,1-3H3","COP(=S)(Oc1cc(C)c(cc1O)[N+](=O)[O-])OC","C9H12N1O6P1S1",2.622,0,293.012294334,294.019570786,316.001515414,311.046119892,292.005017882,352.026147249999]
["BTM160",null,null,"AAIQFXUZYJRCOJ-UHFFFAOYSA-N","InChI=1S/C7H15NO2/c1-4-8(10,5-2)6-7(3)9/h4-6H2,1-3H3","CCN(=O)(CC(=O)C)CC","BTMR1100","N-Oxidation of aliphatic tertiary amine","CYP2D6;CYP3A4",26187,"(diethylamino)acetone","1620-14-0","GDXMMBDEMOUTNS-UHFFFAOYSA-N","AAIQFXUZYJRCOJ-UHFFFAOYSA-N","InChI=1S/C7H15NO2/c1-4-8(10,5-2)6-7(3)9/h4-6H2,1-3H3","CCN(=O)(CC(=O)C)CC","AAIQFXUZYJRCOJ-UHFFFAOYSA-N","InChI=1S/C7H15NO2/c1-4-8(10,5-2)6-7(3)9/h4-6H2,1-3H3","CCN(=O)(CC(=O)C)CC","C7H15N1O2",-0.845999999999999,0,145.11027873,146.117555182,168.09949981,163.144104288,144.103002278,204.124131645999]
["BTM161",null,null,"AAISUDWYMBMIIR-UHFFFAOYSA-N","InChI=1S/C24H43N5O3/c1-3-27(17(2)30)15-18-9-6-7-14-28(18)16-22(31)29-21-12-5-4-10-19(21)24(32)26-20-11-8-13-25-23(20)29/h17-21,23,25,30H,3-16H2,1-2H3,(H,26,32)","CCN(C(O)C)CC1CCCCN1CC(=O)N1C2CCCCC2C(=NC2C1NCCC2)O","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2D6",304,"OTENZEPAD","100158-38-1","UBRKDAVQCKZSPO-UHFFFAOYSA-N","AAISUDWYMBMIIR-UHFFFAOYSA-N","InChI=1S/C24H43N5O3/c1-3-27(17(2)30)15-18-9-6-7-14-28(18)16-22(31)29-21-12-5-4-10-19(21)24(32)26-20-11-8-13-25-23(20)29/h17-21,23,25,30H,3-16H2,1-2H3,(H,26,32)","CCN(C(O)C)CC1CCCCN1CC(=O)N1C2CCCCC2C(=NC2C1NCCC2)O","AAISUDWYMBMIIR-UHFFFAOYSA-N","InChI=1S/C24H43N5O3/c1-3-27(17(2)30)15-18-9-6-7-14-28(18)16-22(31)29-21-12-5-4-10-19(21)24(32)26-20-11-8-13-25-23(20)29/h17-21,23,25,30H,3-16H2,1-2H3,(H,26,32)","CCN(C(O)C)CC1CCCCN1CC(=O)N1C2CCCCC2C(=NC2C1NCCC2)O","C24H43N5O3",2.146,0,449.336590286,450.343866738,472.325811366,467.370415844,448.329313834,508.350443201999]
["BTM162",null,null,"AAIVVZWLGNGYRO-UHFFFAOYSA-N","InChI=1S/C16H33NO3/c1-3-6-14(7-4-2)8-5-9-15-12-20-13-16(19)17(15)10-11-18/h14-16,18-19H,3-13H2,1-2H3","CCCC(CCC)CCCC1COCC(N1CCO)O","BTMR1081;BTMR1070","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N;Hydroxylation of heteroalicyclic secondary carbon","CYP2D6;CYP3A4",119607,"delmopinol","79874-76-3","QSFOWAYMMZCQNF-UHFFFAOYSA-N","AAIVVZWLGNGYRO-UHFFFAOYSA-N","InChI=1S/C16H33NO3/c1-3-6-14(7-4-2)8-5-9-15-12-20-13-16(19)17(15)10-11-18/h14-16,18-19H,3-13H2,1-2H3","CCCC(CCC)CCCC1COCC(N1CCO)O","AAIVVZWLGNGYRO-UHFFFAOYSA-N","InChI=1S/C16H33NO3/c1-3-6-14(7-4-2)8-5-9-15-12-20-13-16(19)17(15)10-11-18/h14-16,18-19H,3-13H2,1-2H3","CCCC(CCC)CCCC1COCC(N1CCO)O","C16H33N1O3",3.72799999999999,0,287.246043926,288.253320378,310.235265006,305.279869484,286.238767474,346.259896841999]
["BTM163",null,null,"AAIWEJHUZFSUMK-UHFFFAOYSA-N","InChI=1S/C23H36ClNO9/c1-25(2,24,21-19(29)17(27)18(28)20(34-21)22(30)31)12-15(13-7-9-14(33-3)10-8-13)23(32)11-5-4-6-16(23)26/h7-10,15-21,26-29,32H,4-6,11-12H2,1-3H3,(H,30,31)","COc1ccc(cc1)C(C1(O)CCCCC1O)CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",145129,"Venlafaxine met 17 -454","NA","LQVKIUKFXYMVAB-UHFFFAOYSA-N","AAIWEJHUZFSUMK-UHFFFAOYSA-N","InChI=1S/C23H36ClNO9/c1-25(2,24,21-19(29)17(27)18(28)20(34-21)22(30)31)12-15(13-7-9-14(33-3)10-8-13)23(32)11-5-4-6-16(23)26/h7-10,15-21,26-29,32H,4-6,11-12H2,1-3H3,(H,30,31)","COc1ccc(cc1)C(C1(O)CCCCC1O)CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C","AAIWEJHUZFSUMK-UHFFFAOYSA-N","InChI=1S/C23H36ClNO9/c1-25(2,24,21-19(29)17(27)18(28)20(34-21)22(30)31)12-15(13-7-9-14(33-3)10-8-13)23(32)11-5-4-6-16(23)26/h7-10,15-21,26-29,32H,4-6,11-12H2,1-3H3,(H,30,31)","COc1ccc(cc1)C(C1(O)CCCCC1O)CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C","C23H36Cl1N1O9",0.867999999999999,0,505.207859452,506.215135904,528.197080532,523.24168501,504.200583,564.221712368]
["BTM164",null,null,"AAIWHDKYPDBWRO-UHFFFAOYSA-N","InChI=1S/C15H14ClNO6/c1-4-5-22-14(21)15(2,3)23-13(20)9-6-11(17-8-18)12(19)7-10(9)16/h4,6-7,19H,1,5H2,2-3H3","C=CCOC(=O)C(OC(=O)c1cc(N=C=O)c(cc1Cl)O)(C)C","BTMR1047;BTMR1039","Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",35134,"2-chloro-5-isocyanato-benzoic acid 1-allyloxycarbonyl-1-methyl-ethyl ester","204918-22-9","PKFZJUHXBJIMRW-UHFFFAOYSA-N","AAIWHDKYPDBWRO-UHFFFAOYSA-N","InChI=1S/C15H14ClNO6/c1-4-5-22-14(21)15(2,3)23-13(20)9-6-11(17-8-18)12(19)7-10(9)16/h4,6-7,19H,1,5H2,2-3H3","C=CCOC(=O)C(OC(=O)c1cc(N=C=O)c(cc1Cl)O)(C)C","AAIWHDKYPDBWRO-UHFFFAOYSA-N","InChI=1S/C15H14ClNO6/c1-4-5-22-14(21)15(2,3)23-13(20)9-6-11(17-8-18)12(19)7-10(9)16/h4,6-7,19H,1,5H2,2-3H3","C=CCOC(=O)C(OC(=O)c1cc(N=C=O)c(cc1Cl)O)(C)C","C15H14Cl1N1O6",4.392,0,339.050964888,340.05824134,362.040185968,357.084790446,338.043688436,398.064817804]
["BTM165",null,null,"AAIYBUOEIGOVFH-UHFFFAOYSA-N","InChI=1S/C21H25NO4/c23-19-12-6-5-11-18(19)21(25,17-9-3-1-4-10-17)20(24)26-16-15-22-13-7-2-8-14-22/h1,3-6,9-12,23,25H,2,7-8,13-16H2","Oc1ccccc1C(c1ccccc1)(C(=O)OCCN1CCCCC1)O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C19;CYP3A4;CYP2D6",68754,"pipethanate","4546-39-8","RZWPJFMNFATBEG-UHFFFAOYSA-N","AAIYBUOEIGOVFH-UHFFFAOYSA-N","InChI=1S/C21H25NO4/c23-19-12-6-5-11-18(19)21(25,17-9-3-1-4-10-17)20(24)26-16-15-22-13-7-2-8-14-22/h1,3-6,9-12,23,25H,2,7-8,13-16H2","Oc1ccccc1C(c1ccccc1)(C(=O)OCCN1CCCCC1)O","AAIYBUOEIGOVFH-UHFFFAOYSA-N","InChI=1S/C21H25NO4/c23-19-12-6-5-11-18(19)21(25,17-9-3-1-4-10-17)20(24)26-16-15-22-13-7-2-8-14-22/h1,3-6,9-12,23,25H,2,7-8,13-16H2","Oc1ccccc1C(c1ccccc1)(C(=O)OCCN1CCCCC1)O","C21H25N1O4",3.486,0,355.17835829,356.185634742,378.16757937,373.212183848,354.171081838,414.192211205999]
["BTM166",null,null,"AAJAIZWTIFBZOD-UHFFFAOYSA-N","InChI=1S/C12H14N4O2S/c1-7-9(2-3-17)19-12-15-11-8(5-16(7)12)4-13-10(6-18)14-11/h4,17-18H,2-3,5-6H2,1H3","OCCc1sc2=Nc3c(Cn2c1C)cnc(n3)CO","BTMR1058","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring","CYP1A2;CYP2D6;CYP3A4",134240,"5H-Pyrimido[4,5-d]thiazolo[3,2-a]pyrimidine-8-ethanol, 2,7-dimethyl-","92-35-3","GTQXMAIXVFLYKF-UHFFFAOYSA-N","AAJAIZWTIFBZOD-UHFFFAOYSA-N","InChI=1S/C12H14N4O2S/c1-7-9(2-3-17)19-12-15-11-8(5-16(7)12)4-13-10(6-18)14-11/h4,17-18H,2-3,5-6H2,1H3","OCCc1sc2=Nc3c(Cn2c1C)cnc(n3)CO","AAJAIZWTIFBZOD-UHFFFAOYSA-N","InChI=1S/C12H14N4O2S/c1-7-9(2-3-17)19-12-15-11-8(5-16(7)12)4-13-10(6-18)14-11/h4,17-18H,2-3,5-6H2,1H3","OCCc1sc2=Nc3c(Cn2c1C)cnc(n3)CO","C12H14N4O2S1",-0.591,0,278.083746458,279.09102291,301.072967538,296.117572016,277.076470006,337.097599373999]
["BTM167",null,null,"AAJCGLMTPGUBGW-UHFFFAOYSA-N","InChI=1S/C7H10N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4,7,10H,8-9H2","NC(c1ccccc1N)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2D6;CYP3A4",46743,"3(or 4)-methylbenzene-1,2-diamine","26966-75-6","GVOYKJPMUUJXBS-UHFFFAOYSA-N","AAJCGLMTPGUBGW-UHFFFAOYSA-N","InChI=1S/C7H10N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4,7,10H,8-9H2","NC(c1ccccc1N)O","AAJCGLMTPGUBGW-UHFFFAOYSA-N","InChI=1S/C7H10N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4,7,10H,8-9H2","NC(c1ccccc1N)O","C7H10N2O1",0.287,0,138.07931296,139.086589412,161.06853404,156.113138518,137.072036508,197.093165876]
["BTM168",null,null,"AAJDTQQAEYHLGF-ZHACJKMWSA-N","InChI=1S/C28H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(30)33-26-21-25-23(20-24(26)29)22(2)19-28(31)32-25/h10-11,19-21,29H,3-9,12-18H2,1-2H3/b11-10+","CCCCCCCC/C=C/CCCCCCCC(=O)Oc1cc2oc(=O)cc(c2cc1O)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP3A4","107237;31017","4-methyl-2-oxo-2H-1-benzopyran-7-yl (E)-9-octadecenoate;4-methyl-2-oxo-2H-1-benzopyran-7-yl oleate","69003-01-6;18323-58-5","NKQFKJYKCVDLPT-UHFFFAOYSA-N","AAJDTQQAEYHLGF-ZHACJKMWSA-N","InChI=1S/C28H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(30)33-26-21-25-23(20-24(26)29)22(2)19-28(31)32-25/h10-11,19-21,29H,3-9,12-18H2,1-2H3/b11-10+","CCCCCCCC/C=C/CCCCCCCC(=O)Oc1cc2oc(=O)cc(c2cc1O)C","AAJDTQQAEYHLGF-UHFFFAOYSA-N","InChI=1S/C28H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(30)33-26-21-25-23(20-24(26)29)22(2)19-28(31)32-25/h10-11,19-21,29H,3-9,12-18H2,1-2H3","CCCCCCCCC=CCCCCCCCC(=O)Oc1cc2oc(=O)cc(c2cc1O)C","C28H40O5",10.47,0,456.28757438,457.294850832,479.27679546,474.321399938,455.280297928,515.301427296]
["BTM169",null,null,"AAJFMCBRHBXBKG-OGGGYYITSA-N","InChI=1S/C21H19N5O3/c1-14-12-18(25-23-17-6-9-19(28)10-7-17)8-11-20(14)26-24-16-4-2-15(3-5-16)22-21(29)13-27/h2-12,27-28H,13H2,1H3,(H,22,29)/b25-23+,26-24+","OCC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1C)/N=N/c1ccc(cc1)O","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",82322,"Acetamide, N-[4-[[4-[(4-hydroxyphenyl)azo]-2-methylphenyl]azo]phenyl]-","56395-29-0","PXZNMDUMLOIFTI-UHFFFAOYSA-N","AAJFMCBRHBXBKG-OGGGYYITSA-N","InChI=1S/C21H19N5O3/c1-14-12-18(25-23-17-6-9-19(28)10-7-17)8-11-20(14)26-24-16-4-2-15(3-5-16)22-21(29)13-27/h2-12,27-28H,13H2,1H3,(H,22,29)/b25-23+,26-24+","OCC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1C)/N=N/c1ccc(cc1)O","AAJFMCBRHBXBKG-UHFFFAOYSA-N","InChI=1S/C21H19N5O3/c1-14-12-18(25-23-17-6-9-19(28)10-7-17)8-11-20(14)26-24-16-4-2-15(3-5-16)22-21(29)13-27/h2-12,27-28H,13H2,1H3,(H,22,29)","OCC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1C)N=Nc1ccc(cc1)O","C21H19N5O3",4.295,0,389.148789518,390.15606597,412.138010598,407.182615076,388.141513066,448.162642433999]
["BTM170",null,null,"AAJHJWHLIDSDTA-UHFFFAOYSA-N","InChI=1S/C18H20N2O2/c1-19(2)11-6-12-20-15-9-4-3-7-13(15)17-14(18(20)22)8-5-10-16(17)21/h3-5,7-10,21H,6,11-12H2,1-2H3","CN(CCCn1c(=O)c2cccc(c2c2c1cccc2)O)C","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",29742,"FANTRIDONE","17692-37-4","TVPFRFLDGAWGAM-UHFFFAOYSA-N","AAJHJWHLIDSDTA-UHFFFAOYSA-N","InChI=1S/C18H20N2O2/c1-19(2)11-6-12-20-15-9-4-3-7-13(15)17-14(18(20)22)8-5-10-16(17)21/h3-5,7-10,21H,6,11-12H2,1-2H3","CN(CCCn1c(=O)c2cccc(c2c2c1cccc2)O)C","AAJHJWHLIDSDTA-UHFFFAOYSA-N","InChI=1S/C18H20N2O2/c1-19(2)11-6-12-20-15-9-4-3-7-13(15)17-14(18(20)22)8-5-10-16(17)21/h3-5,7-10,21H,6,11-12H2,1-2H3","CN(CCCn1c(=O)c2cccc(c2c2c1cccc2)O)C","C18H20N2O2",3.879,0,296.1524779,297.159754352,319.14169898,314.186303458,295.145201448,355.166330815999]
["BTM171",null,null,"AAJHXXCMFMKSBZ-UHFFFAOYSA-N","InChI=1S/C15H14O4/c1-9-5-3-6-11(14(9)17)15(18)19-13-8-4-7-12(16)10(13)2/h3-8,16-17H,1-2H3","Oc1cccc(c1C)OC(=O)c1cccc(c1O)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",126631,"o-Tolyl 3-methylsalicylate","85006-08-2","KFCUPCVFZAWPRP-UHFFFAOYSA-N","AAJHXXCMFMKSBZ-UHFFFAOYSA-N","InChI=1S/C15H14O4/c1-9-5-3-6-11(14(9)17)15(18)19-13-8-4-7-12(16)10(13)2/h3-8,16-17H,1-2H3","Oc1cccc(c1C)OC(=O)c1cccc(c1O)C","AAJHXXCMFMKSBZ-UHFFFAOYSA-N","InChI=1S/C15H14O4/c1-9-5-3-6-11(14(9)17)15(18)19-13-8-4-7-12(16)10(13)2/h3-8,16-17H,1-2H3","Oc1cccc(c1C)OC(=O)c1cccc(c1O)C","C15H14O4",3.59299999999999,0,258.089208928,259.09648538,281.078430008,276.123034486,257.081932476,317.103061843999]
["BTM172",null,null,"AAJIOLRYTLCPIJ-UHFFFAOYSA-N","InChI=1S/C13H18O2/c14-12-6-4-11(5-7-12)10-13(15)8-2-1-3-9-13/h4-7,14-15H,1-3,8-10H2","OC1(CCCCC1)Cc1ccc(cc1)O","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C9;CYP3A4;CYP2B6;CYP2C19",33228,"1-Benzylcyclohexan-1-ol","1944-01-0","FELACZRZMOTSPB-UHFFFAOYSA-N","AAJIOLRYTLCPIJ-UHFFFAOYSA-N","InChI=1S/C13H18O2/c14-12-6-4-11(5-7-12)10-13(15)8-2-1-3-9-13/h4-7,14-15H,1-3,8-10H2","OC1(CCCCC1)Cc1ccc(cc1)O","AAJIOLRYTLCPIJ-UHFFFAOYSA-N","InChI=1S/C13H18O2/c14-12-6-4-11(5-7-12)10-13(15)8-2-1-3-9-13/h4-7,14-15H,1-3,8-10H2","OC1(CCCCC1)Cc1ccc(cc1)O","C13H18O2",2.785,0,206.130679816,207.137956268,229.119900896,224.164505374,205.123403364,265.144532731999]
["BTM173",null,null,"AAJKPEXLHOYRTQ-UHFFFAOYSA-N","InChI=1S/C13H8ClF3N2O2/c14-8-1-2-9(11(20)10(8)13(15,16)17)19-12(21)7-3-5-18-6-4-7/h1-6,20H,(H,19,21)","O=C(c1ccncc1)Nc1ccc(c(c1O)C(F)(F)F)Cl","BTMR1045;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2A6;CYP2B6",95983,"[Name confidential or not available]","6428-98-4","OCWMCLZVPLFFEU-UHFFFAOYSA-N","AAJKPEXLHOYRTQ-UHFFFAOYSA-N","InChI=1S/C13H8ClF3N2O2/c14-8-1-2-9(11(20)10(8)13(15,16)17)19-12(21)7-3-5-18-6-4-7/h1-6,20H,(H,19,21)","O=C(c1ccncc1)Nc1ccc(c(c1O)C(F)(F)F)Cl","AAJKPEXLHOYRTQ-UHFFFAOYSA-N","InChI=1S/C13H8ClF3N2O2/c14-8-1-2-9(11(20)10(8)13(15,16)17)19-12(21)7-3-5-18-6-4-7/h1-6,20H,(H,19,21)","O=C(c1ccncc1)Nc1ccc(c(c1O)C(F)(F)F)Cl","C13H8Cl1F3N2O2",3.311,0,316.022639826,317.029916278,339.011860906,334.056465384,315.015363374,375.036492742]
["BTM174",null,null,"AAJLLAKSKXVMAM-UHFFFAOYSA-N","InChI=1S/C27H23F2NO4/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/h1-11,13,20H,12,14-17H2","Fc1ccc(cc1)C1=CCN(CC1COc1ccc2c(c1)OCO2)CC(=O)c1ccc(cc1)F","BTMR1191","N-Dehydrogenation of aliphatic azaheterocyclene","CYP2D6",29720,"OMILOXETINE","176894-09-0","FAHGZANUNVVDFL-UHFFFAOYSA-N","AAJLLAKSKXVMAM-UHFFFAOYSA-N","InChI=1S/C27H23F2NO4/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/h1-11,13,20H,12,14-17H2","Fc1ccc(cc1)C1=CCN(CC1COc1ccc2c(c1)OCO2)CC(=O)c1ccc(cc1)F","AAJLLAKSKXVMAM-UHFFFAOYSA-N","InChI=1S/C27H23F2NO4/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/h1-11,13,20H,12,14-17H2","Fc1ccc(cc1)C1=CCN(CC1COc1ccc2c(c1)OCO2)CC(=O)c1ccc(cc1)F","C27H23F2N1O4",4.945,0,463.159514626,464.166791078,486.148735706,481.193340184,462.152238174,522.173367541999]
["BTM175",null,null,"AAJNBJIUUORGJX-UHFFFAOYSA-N","InChI=1S/C12H18O3/c1-10(12-6-4-3-5-7-12)15-11(2)14-9-8-13/h3-7,10-11,13H,8-9H2,1-2H3","OCCOC(OC(c1ccccc1)C)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",98872,"[1-(1-ethoxyethoxy)ethyl]benzene","66222-21-7","VFIWVXFOXFCGOO-UHFFFAOYSA-N","AAJNBJIUUORGJX-UHFFFAOYSA-N","InChI=1S/C12H18O3/c1-10(12-6-4-3-5-7-12)15-11(2)14-9-8-13/h3-7,10-11,13H,8-9H2,1-2H3","OCCOC(OC(c1ccccc1)C)C","AAJNBJIUUORGJX-UHFFFAOYSA-N","InChI=1S/C12H18O3/c1-10(12-6-4-3-5-7-12)15-11(2)14-9-8-13/h3-7,10-11,13H,8-9H2,1-2H3","OCCOC(OC(c1ccccc1)C)C","C12H18O3",1.954,0,210.125594436,211.132870888,233.114815516,228.159419994,209.118317984,269.139447352]
["BTM176",null,null,"AAJOWOVTFZINJS-UHFFFAOYSA-N","InChI=1S/C15H24NO6P/c1-6-19-23(18,16-9(2)3)22-13-11(15(17)20-10(4)5)7-8-12-14(13)21-12/h7-10,12,14H,6H2,1-5H3,(H,16,18)","CCOP(=O)(OC1=C(C=CC2C1O2)C(=O)OC(C)C)NC(C)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C19;CYP3A4",52727,"ISOFENPHOS OXON","31120-85-1","DZUPKTNAUCDVTL-UHFFFAOYSA-N","AAJOWOVTFZINJS-UHFFFAOYSA-N","InChI=1S/C15H24NO6P/c1-6-19-23(18,16-9(2)3)22-13-11(15(17)20-10(4)5)7-8-12-14(13)21-12/h7-10,12,14H,6H2,1-5H3,(H,16,18)","CCOP(=O)(OC1=C(C=CC2C1O2)C(=O)OC(C)C)NC(C)C","AAJOWOVTFZINJS-UHFFFAOYSA-N","InChI=1S/C15H24NO6P/c1-6-19-23(18,16-9(2)3)22-13-11(15(17)20-10(4)5)7-8-12-14(13)21-12/h7-10,12,14H,6H2,1-5H3,(H,16,18)","CCOP(=O)(OC1=C(C=CC2C1O2)C(=O)OC(C)C)NC(C)C","C15H24N1O6P1",1.722,0,345.134123988,346.14140044,368.123345068,363.167949546,344.126847536,404.147976904]
["BTM177",null,null,"AAJXDYQLUSJVKG-UHFFFAOYSA-N","InChI=1S/C13H14N2O2/c14-15-11-6-8-12(9-7-11)17-13(16)10-4-2-1-3-5-10/h1-9,13,15-16H,14H2","NNc1ccc(cc1)OC(c1ccccc1)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C9;CYP2D6;CYP3A4",74915,"[4-(benzyloxy)phenyl]hydrazine monohydrochloride","52068-30-1","UFZKWTITXBRSPK-UHFFFAOYSA-N","AAJXDYQLUSJVKG-UHFFFAOYSA-N","InChI=1S/C13H14N2O2/c14-15-11-6-8-12(9-7-11)17-13(16)10-4-2-1-3-5-10/h1-9,13,15-16H,14H2","NNc1ccc(cc1)OC(c1ccccc1)O","AAJXDYQLUSJVKG-UHFFFAOYSA-N","InChI=1S/C13H14N2O2/c14-15-11-6-8-12(9-7-11)17-13(16)10-4-2-1-3-5-10/h1-9,13,15-16H,14H2","NNc1ccc(cc1)OC(c1ccccc1)O","C13H14N2O2",1.93199999999999,0,230.105527708,231.11280416,253.094748788,248.139353266,229.098251256,289.119380624]
["BTM178",null,null,"AAJXQPBGSKOGNU-UHFFFAOYSA-N","InChI=1S/C30H30O2/c1-19(22-11-6-4-7-12-22)24-17-18-26(31)29(21(3)25-15-10-16-27-30(25)32-27)28(24)20(2)23-13-8-5-9-14-23/h4-21,27,30-31H,1-3H3","CC(c1ccc(c(c1C(c1ccccc1)C)C(C1=CC=CC2C1O2)C)O)c1ccccc1","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",44389,"Tris(1-phenylethyl)phenol","25640-71-5","SFJOBYZKUSLNIG-UHFFFAOYSA-N","AAJXQPBGSKOGNU-UHFFFAOYSA-N","InChI=1S/C30H30O2/c1-19(22-11-6-4-7-12-22)24-17-18-26(31)29(21(3)25-15-10-16-27-30(25)32-27)28(24)20(2)23-13-8-5-9-14-23/h4-21,27,30-31H,1-3H3","CC(c1ccc(c(c1C(c1ccccc1)C)C(C1=CC=CC2C1O2)C)O)c1ccccc1","AAJXQPBGSKOGNU-UHFFFAOYSA-N","InChI=1S/C30H30O2/c1-19(22-11-6-4-7-12-22)24-17-18-26(31)29(21(3)25-15-10-16-27-30(25)32-27)28(24)20(2)23-13-8-5-9-14-23/h4-21,27,30-31H,1-3H3","CC(c1ccc(c(c1C(c1ccccc1)C)C(C1=CC=CC2C1O2)C)O)c1ccccc1","C30H30O2",6.85899999999999,0,422.2245802,423.231856652,445.21380128,440.258405758,421.217303748,481.238433116]
["BTM179","8-chloro-10-(3-dimethylaminopropyl)-5-oxophenothiazin-3-ol",null,"AAJYBUQNKZIVRN-UHFFFAOYSA-N","InChI=1S/C17H19ClN2O2S/c1-19(2)8-3-9-20-14-6-5-13(21)11-17(14)23(22)16-7-4-12(18)10-15(16)20/h4-7,10-11,21H,3,8-9H2,1-2H3","CN(CCCN1c2cc(Cl)ccc2S(=O)c2c1ccc(c2)O)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",142047,"Chlorpromazine, sulphoxide","969-99-3","QEPPAOXKZOTMPM-UHFFFAOYSA-N","AAJYBUQNKZIVRN-UHFFFAOYSA-N","InChI=1S/C17H19ClN2O2S/c1-19(2)8-3-9-20-14-6-5-13(21)11-17(14)23(22)16-7-4-12(18)10-15(16)20/h4-7,10-11,21H,3,8-9H2,1-2H3","CN(CCCN1c2cc(Cl)ccc2S(=O)c2c1ccc(c2)O)C","AAJYBUQNKZIVRN-UHFFFAOYSA-N","InChI=1S/C17H19ClN2O2S/c1-19(2)8-3-9-20-14-6-5-13(21)11-17(14)23(22)16-7-4-12(18)10-15(16)20/h4-7,10-11,21H,3,8-9H2,1-2H3","CN(CCCN1c2cc(Cl)ccc2S(=O)c2c1ccc(c2)O)C","C17H19Cl1N2O2S1",2.488,0,350.085576308,351.09285276,373.074797388,368.119401866,349.078299856,409.099429223999]
["BTM180",null,null,"AAJYNJTXMTVFIX-UHFFFAOYSA-N","InChI=1S/C14H16Cl2O3/c1-2-3-4-5-6-18-14(17)10-19-13-8-11(15)7-12(16)9-13/h2,7-9H,1,3-6,10H2","C=CCCCCOC(=O)COc1cc(Cl)cc(c1)Cl","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",32628,"Hexyl 2,4-dichlorophenoxyacetate","1917-95-9","NUNKKICOTPQQTH-UHFFFAOYSA-N","AAJYNJTXMTVFIX-UHFFFAOYSA-N","InChI=1S/C14H16Cl2O3/c1-2-3-4-5-6-18-14(17)10-19-13-8-11(15)7-12(16)9-13/h2,7-9H,1,3-6,10H2","C=CCCCCOC(=O)COc1cc(Cl)cc(c1)Cl","AAJYNJTXMTVFIX-UHFFFAOYSA-N","InChI=1S/C14H16Cl2O3/c1-2-3-4-5-6-18-14(17)10-19-13-8-11(15)7-12(16)9-13/h2,7-9H,1,3-6,10H2","C=CCCCCOC(=O)COc1cc(Cl)cc(c1)Cl","C14H16Cl2O3",5.006,0,302.047649792,303.054926244,325.036870872,320.08147535,301.04037334,361.061502708]
["BTM181",null,null,"AAKAKADMVSRQEP-UHFFFAOYSA-N","InChI=1S/C27H31NO4/c29-20-10-11-27(30)22-14-19-8-9-21(31-16-18-4-2-1-3-5-18)24-23(19)26(27,25(20)32-24)12-13-28(22)15-17-6-7-17/h1-5,8-9,17,20,22,25,29-30H,6-7,10-16H2","OC1CCC2(C34C1Oc1c4c(CC2N(CC3)CC2CC2)ccc1OCc1ccccc1)O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",23629,"[Name confidential or not available]","153567-11-4","NIBRTUHQXLSONU-UHFFFAOYSA-N","AAKAKADMVSRQEP-UHFFFAOYSA-N","InChI=1S/C27H31NO4/c29-20-10-11-27(30)22-14-19-8-9-21(31-16-18-4-2-1-3-5-18)24-23(19)26(27,25(20)32-24)12-13-28(22)15-17-6-7-17/h1-5,8-9,17,20,22,25,29-30H,6-7,10-16H2","OC1CCC2(C34C1Oc1c4c(CC2N(CC3)CC2CC2)ccc1OCc1ccccc1)O","AAKAKADMVSRQEP-UHFFFAOYSA-N","InChI=1S/C27H31NO4/c29-20-10-11-27(30)22-14-19-8-9-21(31-16-18-4-2-1-3-5-18)24-23(19)26(27,25(20)32-24)12-13-28(22)15-17-6-7-17/h1-5,8-9,17,20,22,25,29-30H,6-7,10-16H2","OC1CCC2(C34C1Oc1c4c(CC2N(CC3)CC2CC2)ccc1OCc1ccccc1)O","C27H31N1O4",2.603,0,433.225308482,434.232584934,456.214529562,451.25913404,432.21803203,492.239161398]
["BTM182",null,null,"AAKDCPZZZYOKHS-UHFFFAOYSA-N","InChI=1S/C13H11Cl2NO3/c1-12-5-13(12,6-17)11(19)16(10(12)18)9-3-7(14)2-8(15)4-9/h2-4,17H,5-6H2,1H3","OCC12CC2(C)C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",54785,"Procymidone","32809-16-8","QXJKBPAVAHBARF-UHFFFAOYSA-N","AAKDCPZZZYOKHS-UHFFFAOYSA-N","InChI=1S/C13H11Cl2NO3/c1-12-5-13(12,6-17)11(19)16(10(12)18)9-3-7(14)2-8(15)4-9/h2-4,17H,5-6H2,1H3","OCC12CC2(C)C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl","AAKDCPZZZYOKHS-UHFFFAOYSA-N","InChI=1S/C13H11Cl2NO3/c1-12-5-13(12,6-17)11(19)16(10(12)18)9-3-7(14)2-8(15)4-9/h2-4,17H,5-6H2,1H3","OCC12CC2(C)C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl","C13H11Cl2N1O3",1.569,0,299.011598642,300.018875094,322.000819722,317.0454242,298.00432219,358.025451558]
["BTM183",null,null,"AAKDCSZIGCPVEZ-UHFFFAOYSA-N","InChI=1S/C12H17BrN2O4/c1-3-8(4-5-16)12(6-7(2)13)9(17)14-11(19)15-10(12)18/h8,16H,2-6H2,1H3,(H2,14,15,17,18,19)","OCCC(C1(CC(=C)Br)C(=NC(=O)N=C1O)O)CC","BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP3A4",10721,"5-(2-bromoallyl)-5-sec-pentyl-1H,3H,5H-pyrimidine-2,4,6-trione","12124-83-3","ICBPTPKCMPQQIT-UHFFFAOYSA-N","AAKDCSZIGCPVEZ-UHFFFAOYSA-N","InChI=1S/C12H17BrN2O4/c1-3-8(4-5-16)12(6-7(2)13)9(17)14-11(19)15-10(12)18/h8,16H,2-6H2,1H3,(H2,14,15,17,18,19)","OCCC(C1(CC(=C)Br)C(=NC(=O)N=C1O)O)CC","AAKDCSZIGCPVEZ-UHFFFAOYSA-N","InChI=1S/C12H17BrN2O4/c1-3-8(4-5-16)12(6-7(2)13)9(17)14-11(19)15-10(12)18/h8,16H,2-6H2,1H3,(H2,14,15,17,18,19)","OCCC(C1(CC(=C)Br)C(=NC(=O)N=C1O)O)CC","C12H17Br1N2O4",1.71899999999999,0,332.037169944,333.044446396,355.026391024,350.070995502,331.029893492,391.05102286]
["BTM184",null,null,"AAKDDHKMQGPFQZ-VPHDGDOJSA-N","InChI=1S/C29H22N6O7S/c30-24-12-1-16-13-22(43(40,41)42)15-26(38)27(16)28(24)35-34-20-8-11-23(25(37)14-20)29(39)31-17-2-4-18(5-3-17)32-33-19-6-9-21(36)10-7-19/h1-15,36-38H,30H2,(H,31,39)(H,40,41,42)/b33-32+,35-34+","Oc1ccc(cc1)/N=N/c1ccc(cc1)NC(=O)c1ccc(cc1O)/N=N/c1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C9;CYP3A4",82702,"2-Naphthalenesulfonic acid, 6-amino-4-hydroxy-5-[[4-[[[4-[(4-hydroxyphenyl)azo]phenyl]amino]carbonyl]phenyl]azo]-","56670-24-7","OOVIVLRCIYZYTO-UHFFFAOYSA-N","AAKDDHKMQGPFQZ-VPHDGDOJSA-N","InChI=1S/C29H22N6O7S/c30-24-12-1-16-13-22(43(40,41)42)15-26(38)27(16)28(24)35-34-20-8-11-23(25(37)14-20)29(39)31-17-2-4-18(5-3-17)32-33-19-6-9-21(36)10-7-19/h1-15,36-38H,30H2,(H,31,39)(H,40,41,42)/b33-32+,35-34+","Oc1ccc(cc1)/N=N/c1ccc(cc1)NC(=O)c1ccc(cc1O)/N=N/c1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)O","AAKDDHKMQGPFQZ-UHFFFAOYSA-N","InChI=1S/C29H22N6O7S/c30-24-12-1-16-13-22(43(40,41)42)15-26(38)27(16)28(24)35-34-20-8-11-23(25(37)14-20)29(39)31-17-2-4-18(5-3-17)32-33-19-6-9-21(36)10-7-19/h1-15,36-38H,30H2,(H,31,39)(H,40,41,42)","Oc1ccc(cc1)N=Nc1ccc(cc1)NC(=O)c1ccc(cc1O)N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)O","C29H22N6O7S1",5.483,0,598.127067834,599.134344286,621.116288914,616.160893392,597.119791382,657.14092075]
["BTM185",null,null,"AAKDZKINCSYKMA-UHFFFAOYSA-N","InChI=1S/C7H15NO2/c1-7(2)8(9)3-5-10-6-4-8/h7H,3-6H2,1-2H3","CC(N1(=O)CCOCC1)C","BTMR1099;BTMR1100","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine","CYP2D6;CYP3A4",625,"Morpholine, 4-(1-methylethyl)-","1004-14-4","XLZMWNWNBXSZKF-UHFFFAOYSA-N","AAKDZKINCSYKMA-UHFFFAOYSA-N","InChI=1S/C7H15NO2/c1-7(2)8(9)3-5-10-6-4-8/h7H,3-6H2,1-2H3","CC(N1(=O)CCOCC1)C","AAKDZKINCSYKMA-UHFFFAOYSA-N","InChI=1S/C7H15NO2/c1-7(2)8(9)3-5-10-6-4-8/h7H,3-6H2,1-2H3","CC(N1(=O)CCOCC1)C","C7H15N1O2",-0.443999999999999,0,145.11027873,146.117555182,168.09949981,163.144104288,144.103002278,204.124131645999]
["BTM186",null,null,"AAKFROMFOKEIJX-UHFFFAOYSA-N","InChI=1S/C12H16O5/c1-8(2)16-5-6-17-12(15)10-7-9(13)3-4-11(10)14/h3-4,7-8,13-14H,5-6H2,1-2H3","CC(OCCOC(=O)c1cc(O)ccc1O)C","BTMR1038","p-Hydroxylation of phenol","CYP2C19;CYP3A4",119632,"2-(Propan-2-yloxy)ethyl 2-hydroxybenzoate","79915-74-5","KFBPVHFUHYKWIF-UHFFFAOYSA-N","AAKFROMFOKEIJX-UHFFFAOYSA-N","InChI=1S/C12H16O5/c1-8(2)16-5-6-17-12(15)10-7-9(13)3-4-11(10)14/h3-4,7-8,13-14H,5-6H2,1-2H3","CC(OCCOC(=O)c1cc(O)ccc1O)C","AAKFROMFOKEIJX-UHFFFAOYSA-N","InChI=1S/C12H16O5/c1-8(2)16-5-6-17-12(15)10-7-9(13)3-4-11(10)14/h3-4,7-8,13-14H,5-6H2,1-2H3","CC(OCCOC(=O)c1cc(O)ccc1O)C","C12H16O5",2.268,0,240.099773612,241.107050064,263.088994692,258.13359917,239.09249716,299.113626528]
["BTM187",null,null,"AAKGUEXOXMDEAV-UHFFFAOYSA-N","InChI=1S/C9H8Cl2O4/c10-4-2-5(11)8-7(15-8)3(4)1-6(12)9(13)14/h2,6-8,12H,1H2,(H,13,14)","OC(C(=O)O)CC1=C(Cl)C=C(C2C1O2)Cl","BTMR1028","Epoxidation of arene","CYP2B6;CYP2C9;CYP3A4",106600,"3-(2,4-dichlorophenyl)lactic acid","68921-92-6","NBORNXKEEFIAMC-UHFFFAOYSA-N","AAKGUEXOXMDEAV-UHFFFAOYSA-N","InChI=1S/C9H8Cl2O4/c10-4-2-5(11)8-7(15-8)3(4)1-6(12)9(13)14/h2,6-8,12H,1H2,(H,13,14)","OC(C(=O)O)CC1=C(Cl)C=C(C2C1O2)Cl","AAKGUEXOXMDEAV-UHFFFAOYSA-N","InChI=1S/C9H8Cl2O4/c10-4-2-5(11)8-7(15-8)3(4)1-6(12)9(13)14/h2,6-8,12H,1H2,(H,13,14)","OC(C(=O)O)CC1=C(Cl)C=C(C2C1O2)Cl","C9H8Cl2O4",-0.0409999999999998,0,249.979964156,250.987240608,272.969185236,268.013789714,248.972687704,308.993817072]
["BTM188",null,null,"AAKJHOQYSFIZPO-UHFFFAOYSA-N","InChI=1S/C4H9ClN2O/c1-3-4(5,8)2-6-7-3/h3,6-8H,2H2,1H3","CC1NNCC1(O)Cl","BTMR1079","Hydroxylation of carbon adjacent to halogen","CYP2E1",25336,"[Name confidential or not available]","15878-08-7","LCDKUXJKMAFCTI-UHFFFAOYSA-N","AAKJHOQYSFIZPO-UHFFFAOYSA-N","InChI=1S/C4H9ClN2O/c1-3-4(5,8)2-6-7-3/h3,6-8H,2H2,1H3","CC1NNCC1(O)Cl","AAKJHOQYSFIZPO-UHFFFAOYSA-N","InChI=1S/C4H9ClN2O/c1-3-4(5,8)2-6-7-3/h3,6-8H,2H2,1H3","CC1NNCC1(O)Cl","C4H9Cl1N2O1",1.079,0,136.040340638,137.04761709,159.029561718,154.074166196,135.033064186,195.054193554]
["BTM189",null,null,"AAKNIGPIJCAILB-UHFFFAOYSA-N","InChI=1S/C25H34N6O3/c1-2-3-6-22(33)27-25(13-4-5-14-25)24(34)26-16-17-7-9-18(10-8-17)20-12-11-19(32)15-21(20)23-28-30-31-29-23/h7-12,15,23,28-32H,2-6,13-14,16H2,1H3,(H,26,34)(H,27,33)","CCCCC(=NC1(CCCC1)C(=NCc1ccc(cc1)c1ccc(cc1C1NNNN1)O)O)O","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP2C9;CYP3A4",114974,"SR-49498","748812-53-5","PAKGYCNZUGIDHV-UHFFFAOYSA-N","AAKNIGPIJCAILB-UHFFFAOYSA-N","InChI=1S/C25H34N6O3/c1-2-3-6-22(33)27-25(13-4-5-14-25)24(34)26-16-17-7-9-18(10-8-17)20-12-11-19(32)15-21(20)23-28-30-31-29-23/h7-12,15,23,28-32H,2-6,13-14,16H2,1H3,(H,26,34)(H,27,33)","CCCCC(=NC1(CCCC1)C(=NCc1ccc(cc1)c1ccc(cc1C1NNNN1)O)O)O","AAKNIGPIJCAILB-UHFFFAOYSA-N","InChI=1S/C25H34N6O3/c1-2-3-6-22(33)27-25(13-4-5-14-25)24(34)26-16-17-7-9-18(10-8-17)20-12-11-19(32)15-21(20)23-28-30-31-29-23/h7-12,15,23,28-32H,2-6,13-14,16H2,1H3,(H,26,34)(H,27,33)","CCCCC(=NC1(CCCC1)C(=NCc1ccc(cc1)c1ccc(cc1C1NNNN1)O)O)O","C25H34N6O3",5.45099999999999,0,466.269239008,467.27651546,489.258460088,484.303064566,465.261962556,525.283091924]
["BTM190",null,null,"AAKOBRXWBBRHJV-UHFFFAOYSA-N","InChI=1S/C11H12N2O2S3/c14-8-1-2-10-9(7-8)12-11(16-10)17-18-13-3-5-15-6-4-13/h1-2,7,14H,3-6H2","Oc1ccc2c(c1)nc(s2)SSN1CCOCC1","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",141137,"2-(Morpholin-4-yldithio)-1,3-benzothiazole","95-32-9","QRYFCNPYGUORTK-UHFFFAOYSA-N","AAKOBRXWBBRHJV-UHFFFAOYSA-N","InChI=1S/C11H12N2O2S3/c14-8-1-2-10-9(7-8)12-11(16-10)17-18-13-3-5-15-6-4-13/h1-2,7,14H,3-6H2","Oc1ccc2c(c1)nc(s2)SSN1CCOCC1","AAKOBRXWBBRHJV-UHFFFAOYSA-N","InChI=1S/C11H12N2O2S3/c14-8-1-2-10-9(7-8)12-11(16-10)17-18-13-3-5-15-6-4-13/h1-2,7,14H,3-6H2","Oc1ccc2c(c1)nc(s2)SSN1CCOCC1","C11H12N2O2S3",1.322,0,300.006089834,301.013366286,322.995310914,318.039915392,298.998813382,359.01994275]
["BTM191",null,null,"AAKQUNJLSHPHRF-UHFFFAOYSA-N","InChI=1S/C12H8O3/c13-7-4-5-10-8(6-7)12-9(14)2-1-3-11(12)15-10/h1-6,13-14H","Oc1ccc2c(c1)c1c(O)cccc1o2","BTMR1032","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",129194,"Dibenzofuran-2-ol","86-77-1","HGIDRHWWNZRUEP-UHFFFAOYSA-N","AAKQUNJLSHPHRF-UHFFFAOYSA-N","InChI=1S/C12H8O3/c13-7-4-5-10-8(6-7)12-9(14)2-1-3-11(12)15-10/h1-6,13-14H","Oc1ccc2c(c1)c1c(O)cccc1o2","AAKQUNJLSHPHRF-UHFFFAOYSA-N","InChI=1S/C12H8O3/c13-7-4-5-10-8(6-7)12-9(14)2-1-3-11(12)15-10/h1-6,13-14H","Oc1ccc2c(c1)c1c(O)cccc1o2","C12H8O3",2.609,0,200.047344116,201.054620568,223.036565196,218.081169674,199.040067664,259.061197032]
["BTM192",null,null,"AAKRASSDZXFIIF-UHFFFAOYSA-N","InChI=1S/C18H27N3O2/c1-13-14(2)21(10-9-20(4)5)17-7-6-15(12-16(13)17)18(22)23-11-8-19-3/h6-7,12,19H,8-11H2,1-5H3","CNCCOC(=O)c1ccc2c(c1)c(C)c(n2CCN(C)C)C","BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",53053,"AMINDOCATE","31386-24-0","LOCIGFDPZFJXFT-UHFFFAOYSA-N","AAKRASSDZXFIIF-UHFFFAOYSA-N","InChI=1S/C18H27N3O2/c1-13-14(2)21(10-9-20(4)5)17-7-6-15(12-16(13)17)18(22)23-11-8-19-3/h6-7,12,19H,8-11H2,1-5H3","CNCCOC(=O)c1ccc2c(c1)c(C)c(n2CCN(C)C)C","AAKRASSDZXFIIF-UHFFFAOYSA-N","InChI=1S/C18H27N3O2/c1-13-14(2)21(10-9-20(4)5)17-7-6-15(12-16(13)17)18(22)23-11-8-19-3/h6-7,12,19H,8-11H2,1-5H3","CNCCOC(=O)c1ccc2c(c1)c(C)c(n2CCN(C)C)C","C18H27N3O2",2.299,0,317.210327134,318.217603586,340.199548214,335.244152692,316.203050682,376.22418005]
["BTM193",null,null,"AAKRJUVLAWLMTP-UHFFFAOYSA-N","InChI=1S/C13H13NO6S2/c14-12-7-11(22(18,19)20)5-6-13(12)21(16,17)10-3-1-9(8-15)2-4-10/h1-7,15H,8,14H2,(H,18,19,20)","OCc1ccc(cc1)S(=O)(=O)c1ccc(cc1N)S(=O)(=O)O","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",103231,"Benzenesulfonic acid, 3-amino-4-[(4-methylphenyl)sulfonyl]-","68227-75-8","FBQWWILKAOYQGU-UHFFFAOYSA-N","AAKRJUVLAWLMTP-UHFFFAOYSA-N","InChI=1S/C13H13NO6S2/c14-12-7-11(22(18,19)20)5-6-13(12)21(16,17)10-3-1-9(8-15)2-4-10/h1-7,15H,8,14H2,(H,18,19,20)","OCc1ccc(cc1)S(=O)(=O)c1ccc(cc1N)S(=O)(=O)O","AAKRJUVLAWLMTP-UHFFFAOYSA-N","InChI=1S/C13H13NO6S2/c14-12-7-11(22(18,19)20)5-6-13(12)21(16,17)10-3-1-9(8-15)2-4-10/h1-7,15H,8,14H2,(H,18,19,20)","OCc1ccc(cc1)S(=O)(=O)c1ccc(cc1N)S(=O)(=O)O","C13H13N1O6S2",0.819999999999999,0,343.018428606,344.025705058,366.007649686,361.052254164,342.011152154,402.032281521999]
["BTM194",null,null,"AAKUXCOTPIGHPW-FMQUCBEESA-N","InChI=1S/C17H15N3O7S2/c1-9-5-12(18)15(21)8-14(9)20-19-13-4-2-3-10-6-11(28(22,23)24)7-16(17(10)13)29(25,26)27/h2-8,21H,18H2,1H3,(H,22,23,24)(H,25,26,27)/b20-19+","Cc1cc(N)c(cc1/N=N/c1cccc2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)O","BTMR1045;BTMR1046;BTMR1047","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group;Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",102352,"8-[(4-amino-o-tolyl)azo]naphthalene-1,3-disulphonic acid, sodium salt","68109-68-2","AYPOCURLWDONBR-UHFFFAOYSA-N","AAKUXCOTPIGHPW-FMQUCBEESA-N","InChI=1S/C17H15N3O7S2/c1-9-5-12(18)15(21)8-14(9)20-19-13-4-2-3-10-6-11(28(22,23)24)7-16(17(10)13)29(25,26)27/h2-8,21H,18H2,1H3,(H,22,23,24)(H,25,26,27)/b20-19+","Cc1cc(N)c(cc1/N=N/c1cccc2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)O","AAKUXCOTPIGHPW-UHFFFAOYSA-N","InChI=1S/C17H15N3O7S2/c1-9-5-12(18)15(21)8-14(9)20-19-13-4-2-3-10-6-11(28(22,23)24)7-16(17(10)13)29(25,26)27/h2-8,21H,18H2,1H3,(H,22,23,24)(H,25,26,27)","Cc1cc(N)c(cc1N=Nc1cccc2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)O","C17H15N3O7S2",2.02599999999999,0,437.03514131,438.042417762,460.02436239,455.068966868,436.027864858,496.048994226]
["BTM195",null,null,"AAKVFSFKTILPNM-UHFFFAOYSA-N","InChI=1S/C29H38O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18,20-23,25,30,32H,3,9-12,14-16H2,1-2,4H3","O=C1C=CC=CC(OCCC(C(C(=O)OCC23C4(C(O1)CC(C14CO1)OC3C=C(CC2)C)C)O)C)C(=C)O","BTMR1190","Terminal desaturation","CYP3A4","21575;21576;21577","Verrucarin A, 7'-deoxo-7'-(1-hydroxyethyl)-, [7'R(R)]-","14729-29-4","NSFWWJIQIKBZMJ-UHFFFAOYSA-N","ZWTIMRCCQMWNLQ-UHFFFAOYSA-N","InChI=1S/C29H38O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18,20-23,25,32H,9-12,14-16H2,1-4H3","O=C1C=CC=CC(OCCC(C(C(=O)OCC23C4(C(O1)CC(C14CO1)OC3C=C(CC2)C)C)O)C)C(=O)C","ZWTIMRCCQMWNLQ-UHFFFAOYSA-N","InChI=1S/C29H38O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18,20-23,25,32H,9-12,14-16H2,1-4H3","O=C1C=CC=CC(OCCC(C(C(=O)OCC23C4(C(O1)CC(C14CO1)OC3C=C(CC2)C)C)O)C)C(=O)C","C29H38O9",2.007,0,530.251582796,531.258859248,553.240803876,548.285408354,529.244306344,589.265435712]
["BTM196",null,null,"AAKXAJHTLBMNCU-UHFFFAOYSA-N","InChI=1S/C18H21NO6/c1-4-19(11(3)20)6-8-24-18-16-12(5-7-23-16)15(22)14-13(21)9-10(2)25-17(14)18/h5,7,9,11,20,22H,4,6,8H2,1-3H3","CCN(C(O)C)CCOc1c2occc2c(c2c1oc(C)cc2=O)O","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2C19;CYP2D6",68171,"amikhellin","4439-67-2","QZBPFSZZMYTRIA-UHFFFAOYSA-N","AAKXAJHTLBMNCU-UHFFFAOYSA-N","InChI=1S/C18H21NO6/c1-4-19(11(3)20)6-8-24-18-16-12(5-7-23-16)15(22)14-13(21)9-10(2)25-17(14)18/h5,7,9,11,20,22H,4,6,8H2,1-3H3","CCN(C(O)C)CCOc1c2occc2c(c2c1oc(C)cc2=O)O","AAKXAJHTLBMNCU-UHFFFAOYSA-N","InChI=1S/C18H21NO6/c1-4-19(11(3)20)6-8-24-18-16-12(5-7-23-16)15(22)14-13(21)9-10(2)25-17(14)18/h5,7,9,11,20,22H,4,6,8H2,1-3H3","CCN(C(O)C)CCOc1c2occc2c(c2c1oc(C)cc2=O)O","C18H21N1O6",2.324,0,347.136887402,348.144163854,370.126108482,365.17071296,346.12961095000003,406.150740318]
["BTM197",null,null,"AAKZHLRJGKGSLV-UHFFFAOYSA-N","InChI=1S/C15H33ClOSi/c1-18(2,15-16)14-12-10-8-6-4-3-5-7-9-11-13-17/h17H,3-15H2,1-2H3","OCCCCCCCCCCCC[Si](CCl)(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP2B6",109672,"(chloromethyl)dodecyldimethylsilane","70851-47-7","YUWMHVAIAHCLSE-UHFFFAOYSA-N","AAKZHLRJGKGSLV-UHFFFAOYSA-N","InChI=1S/C15H33ClOSi/c1-18(2,15-16)14-12-10-8-6-4-3-5-7-9-11-13-17/h17H,3-15H2,1-2H3","OCCCCCCCCCCCC[Si](CCl)(C)C","AAKZHLRJGKGSLV-UHFFFAOYSA-N","InChI=1S/C15H33ClOSi/c1-18(2,15-16)14-12-10-8-6-4-3-5-7-9-11-13-17/h17H,3-15H2,1-2H3","OCCCCCCCCCCCC[Si](CCl)(C)C","C15H33Cl1O1Si1",6.526,0,292.198919876,293.206196328,315.188140956,310.232745434,291.191643424,351.212772791999]
["BTM198",null,null,"AALAPZHTDGMQHQ-UHFFFAOYSA-N","InChI=1S/C33H52O3/c1-5-6-7-8-9-12-15-18-28-20-25(2)22-30(32(28)35)24-31-23-26(3)21-29(33(31)36)19-16-13-10-11-14-17-27(4)34/h20-23,27,34-36H,5-19,24H2,1-4H3","CCCCCCCCCc1cc(C)cc(c1O)Cc1cc(C)cc(c1O)CCCCCCCC(O)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2C8;CYP2C9;CYP2C19;CYP3A4",118165,"Phenol, 2,2'-methylenebis[4-methyl-6-nonyl-","7786-17-6","XQESJWNDTICJHW-UHFFFAOYSA-N","AALAPZHTDGMQHQ-UHFFFAOYSA-N","InChI=1S/C33H52O3/c1-5-6-7-8-9-12-15-18-28-20-25(2)22-30(32(28)35)24-31-23-26(3)21-29(33(31)36)19-16-13-10-11-14-17-27(4)34/h20-23,27,34-36H,5-19,24H2,1-4H3","CCCCCCCCCc1cc(C)cc(c1O)Cc1cc(C)cc(c1O)CCCCCCCC(O)C","AALAPZHTDGMQHQ-UHFFFAOYSA-N","InChI=1S/C33H52O3/c1-5-6-7-8-9-12-15-18-28-20-25(2)22-30(32(28)35)24-31-23-26(3)21-29(33(31)36)19-16-13-10-11-14-17-27(4)34/h20-23,27,34-36H,5-19,24H2,1-4H3","CCCCCCCCCc1cc(C)cc(c1O)Cc1cc(C)cc(c1O)CCCCCCCC(O)C","C33H52O3",11.311,0,496.391645524,497.398921976,519.380866604,514.425471082,495.384369072,555.40549844]
["BTM199",null,null,"AALAWLVRPZULMO-UKTHLTGXSA-N","InChI=1S/C17H29ClN2/c1-2-19-10-9-13-14-5-3-4-6-16(14)20-17-11-12(18)7-8-15(13)17/h9,12,14-17,19-20H,2-8,10-11H2,1H3/b13-9+","CCNC/C=C/1\\C2CCCCC2NC2C1CCC(C2)Cl","BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP2B6;CYP2C19;CYP2D6;CYP3A4",91378,"ELANZEPINE","6196-08-03","RHKBAJPBFPEGRH-UHFFFAOYSA-N","AALAWLVRPZULMO-UKTHLTGXSA-N","InChI=1S/C17H29ClN2/c1-2-19-10-9-13-14-5-3-4-6-16(14)20-17-11-12(18)7-8-15(13)17/h9,12,14-17,19-20H,2-8,10-11H2,1H3/b13-9+","CCNC/C=C/1\\C2CCCCC2NC2C1CCC(C2)Cl","AALAWLVRPZULMO-UHFFFAOYSA-N","InChI=1S/C17H29ClN2/c1-2-19-10-9-13-14-5-3-4-6-16(14)20-17-11-12(18)7-8-15(13)17/h9,12,14-17,19-20H,2-8,10-11H2,1H3","CCNCC=C1C2CCCCC2NC2C1CCC(C2)Cl","C17H29Cl1N2",2.84,0,296.201926658,297.20920311,319.191147738,314.235752216,295.194650206,355.215779574]
["BTM200",null,null,"AALBWFWELXOAIB-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-11-7-4(3-9)5(10)2-6-8(7)12-6/h2-3,6,8,10H,1H3","COC1=C(C=O)C(=CC2C1O2)O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1",108576,"6-Methoxysalicylaldehyde","700-44-7","DZJPDDVDKXHRLF-UHFFFAOYSA-N","IYYHBVUCBGJPTE-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-11-7-4(3-9)5(10)2-6-8(7)12-6/h3,6,8H,2H2,1H3","COC1=C(C=O)C(=O)CC2C1O2","IYYHBVUCBGJPTE-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-11-7-4(3-9)5(10)2-6-8(7)12-6/h3,6,8H,2H2,1H3","COC1=C(C=O)C(=O)CC2C1O2","C8H8O4",-0.66,0,168.042258736,169.049535188,191.031479816,186.076084294,167.034982284,227.056111651999]
["BTM201",null,null,"AALCSKIOQPHNII-UHFFFAOYSA-N","InChI=1S/C28H44O7S2/c1-21(2)14-8-4-6-11-18-25-23(16-10-7-5-9-15-22(3)20-29)24-17-12-13-19-26(24)28(37(33,34)35)27(25)36(30,31)32/h12-13,17,19,21-22,29H,4-11,14-16,18,20H2,1-3H3,(H,30,31,32)(H,33,34,35)","OCC(CCCCCCc1c2ccccc2c(c(c1CCCCCCC(C)C)S(=O)(=O)O)S(=O)(=O)O)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2C8;CYP2C9;CYP3A4",94386,"Diammonium diisononylnaphthalenedisulphonate","63568-37-6","MAMWGBUITWJYKH-UHFFFAOYSA-N","AALCSKIOQPHNII-UHFFFAOYSA-N","InChI=1S/C28H44O7S2/c1-21(2)14-8-4-6-11-18-25-23(16-10-7-5-9-15-22(3)20-29)24-17-12-13-19-26(24)28(37(33,34)35)27(25)36(30,31)32/h12-13,17,19,21-22,29H,4-11,14-16,18,20H2,1-3H3,(H,30,31,32)(H,33,34,35)","OCC(CCCCCCc1c2ccccc2c(c(c1CCCCCCC(C)C)S(=O)(=O)O)S(=O)(=O)O)C","AALCSKIOQPHNII-UHFFFAOYSA-N","InChI=1S/C28H44O7S2/c1-21(2)14-8-4-6-11-18-25-23(16-10-7-5-9-15-22(3)20-29)24-17-12-13-19-26(24)28(37(33,34)35)27(25)36(30,31)32/h12-13,17,19,21-22,29H,4-11,14-16,18,20H2,1-3H3,(H,30,31,32)(H,33,34,35)","OCC(CCCCCCc1c2ccccc2c(c(c1CCCCCCC(C)C)S(=O)(=O)O)S(=O)(=O)O)C","C28H44O7S2",7.935,0,556.252845208,557.26012166,579.242066288,574.286670766,555.245568756,615.266698124]
["BTM202",null,null,"AALDYTGQPBOJLI-UHFFFAOYSA-N","InChI=1S/C7H6Br2O/c1-4-2-5(8)3-6(10)7(4)9/h2-3,10H,1H3","Brc1cc(C)c(c(c1)O)Br","BTMR0052;BTMR1131;BTMR1040;BTMR1039","O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon;Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4;CYP2C8","101779;90259","Benzene, 2,5-dibromo-1-methoxy-3-methyl-;2,5-Dibromotoluene","67990-30-1;615-59-8","KAZLSZRLSZFBIF-UHFFFAOYSA-N;QKEZTJYRBHOKHH-UHFFFAOYSA-N","AALDYTGQPBOJLI-UHFFFAOYSA-N","InChI=1S/C7H6Br2O/c1-4-2-5(8)3-6(10)7(4)9/h2-3,10H,1H3","Brc1cc(C)c(c(c1)O)Br","AALDYTGQPBOJLI-UHFFFAOYSA-N","InChI=1S/C7H6Br2O/c1-4-2-5(8)3-6(10)7(4)9/h2-3,10H,1H3","Brc1cc(C)c(c(c1)O)Br","C7H6Br2O1",3.438,0,263.878540612,264.885817064,286.867761692,281.91236617,262.87126416,322.892393527999]
["BTM203",null,null,"AALKRUGOCDPOKQ-UHFFFAOYSA-N","InChI=1S/C13H13ClN2O2/c14-11-7-9(8-15-4-2-6-17)13(18)12-10(11)3-1-5-16-12/h1,3,5-7,15,18H,2,4,8H2","O=CCCNCc1cc(Cl)c2c(c1O)nccc2","BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",44050,"CLAMOXYQUINE","2545-39-3","HOFHLRCDGWSLHX-UHFFFAOYSA-N","AALKRUGOCDPOKQ-UHFFFAOYSA-N","InChI=1S/C13H13ClN2O2/c14-11-7-9(8-15-4-2-6-17)13(18)12-10(11)3-1-5-16-12/h1,3,5-7,15,18H,2,4,8H2","O=CCCNCc1cc(Cl)c2c(c1O)nccc2","AALKRUGOCDPOKQ-UHFFFAOYSA-N","InChI=1S/C13H13ClN2O2/c14-11-7-9(8-15-4-2-6-17)13(18)12-10(11)3-1-5-16-12/h1,3,5-7,15,18H,2,4,8H2","O=CCCNCc1cc(Cl)c2c(c1O)nccc2","C13H13Cl1N2O2",2.23599999999999,0,264.066555386,265.073831838,287.055776466,282.100380944,263.059278934,323.080408302]
["BTM204",null,null,"AALKTQCOUFVJLA-UHFFFAOYSA-N","InChI=1S/C29H33FO5/c1-26-8-7-21(33)11-18(26)4-6-22-23-12-19-9-16-3-5-20(32)10-17(16)13-28(19,25(35)15-31)27(23,2)14-24(34)29(22,26)30/h3,5,7-8,10-11,19,22-24,31-32,34H,4,6,9,12-15H2,1-2H3","OCC(=O)C12Cc3cc(O)ccc3CC1CC1C2(C)CC(O)C2(C1CCC1=CC(=O)C=CC21C)F","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP3A4",87032,"naflocort","59497-39-1","IAHHOCLLSLZUNW-UHFFFAOYSA-N","AALKTQCOUFVJLA-UHFFFAOYSA-N","InChI=1S/C29H33FO5/c1-26-8-7-21(33)11-18(26)4-6-22-23-12-19-9-16-3-5-20(32)10-17(16)13-28(19,25(35)15-31)27(23,2)14-24(34)29(22,26)30/h3,5,7-8,10-11,19,22-24,31-32,34H,4,6,9,12-15H2,1-2H3","OCC(=O)C12Cc3cc(O)ccc3CC1CC1C2(C)CC(O)C2(C1CCC1=CC(=O)C=CC21C)F","AALKTQCOUFVJLA-UHFFFAOYSA-N","InChI=1S/C29H33FO5/c1-26-8-7-21(33)11-18(26)4-6-22-23-12-19-9-16-3-5-20(32)10-17(16)13-28(19,25(35)15-31)27(23,2)14-24(34)29(22,26)30/h3,5,7-8,10-11,19,22-24,31-32,34H,4,6,9,12-15H2,1-2H3","OCC(=O)C12Cc3cc(O)ccc3CC1CC1C2(C)CC(O)C2(C1CCC1=CC(=O)C=CC21C)F","C29H33F1O5",2.952,0,480.231202356,481.238478808,503.220423436,498.265027914,479.223925904,539.245055272]
["BTM205",null,null,"AALLIUDSSHYGQQ-UHFFFAOYSA-N","InChI=1S/C9H10N2O4S/c1-6(12)9(13)11-7-2-4-8(5-3-7)16(10,14)15/h2-5,12H,1H2,(H,11,13)(H2,10,14,15)","O=C(C(=C)O)Nc1ccc(cc1)S(=O)(=O)N","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP1A2;CYP3A4",45364,"N-[4-(aminosulphonyl)phenyl]acrylamide","2621-99-0","RINSWHLCRAFXEY-UHFFFAOYSA-N","KWPUKMXZBBTPGN-UHFFFAOYSA-N","InChI=1S/C9H10N2O4S/c1-6(12)9(13)11-7-2-4-8(5-3-7)16(10,14)15/h2-5H,1H3,(H,11,13)(H2,10,14,15)","CC(=O)C(=O)Nc1ccc(cc1)S(=O)(=O)N","KWPUKMXZBBTPGN-UHFFFAOYSA-N","InChI=1S/C9H10N2O4S/c1-6(12)9(13)11-7-2-4-8(5-3-7)16(10,14)15/h2-5H,1H3,(H,11,13)(H2,10,14,15)","CC(=O)C(=O)Nc1ccc(cc1)S(=O)(=O)N","C9H10N2O4S1",-0.611,0,242.03612755,243.043404002,265.02534863,260.069953108,241.028851098,301.049980465999]
["BTM206",null,null,"AALQNZLOPOIQMV-UHFFFAOYSA-N","InChI=1S/C20H16O/c1-2-13-12-18-15-7-4-3-6-14(15)10-11-17(18)20-16(13)8-5-9-19(20)21/h3-12,21H,2H2,1H3","CCc1cc2c(c3c1cccc3O)ccc1c2cccc1","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP3A4",47309,"6-Ethylchrysene","2732-58-3","ZJSYTTGSPQNXKT-UHFFFAOYSA-N","AALQNZLOPOIQMV-UHFFFAOYSA-N","InChI=1S/C20H16O/c1-2-13-12-18-15-7-4-3-6-14(15)10-11-17(18)20-16(13)8-5-9-19(20)21/h3-12,21H,2H2,1H3","CCc1cc2c(c3c1cccc3O)ccc1c2cccc1","AALQNZLOPOIQMV-UHFFFAOYSA-N","InChI=1S/C20H16O/c1-2-13-12-18-15-7-4-3-6-14(15)10-11-17(18)20-16(13)8-5-9-19(20)21/h3-12,21H,2H2,1H3","CCc1cc2c(c3c1cccc3O)ccc1c2cccc1","C20H16O1",6.31499999999999,0,272.120115132,273.127391584,295.109336212,290.15394069,271.11283868,331.133968048]
["BTM207",null,null,"AALUEIBUQAQRHA-UHFFFAOYSA-N","InChI=1S/C12H18N2O3/c1-9(16)13-11-3-5-12(6-4-11)14(7-8-15)10(2)17/h3-6,10,15,17H,7-8H2,1-2H3,(H,13,16)","OCCN(c1ccc(cc1)N=C(O)C)C(O)C","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2B6;CYP2C19;CYP2D6",87572,"N-(4-(Ethyl(2-hydroxyethyl)amino)phenyl)acetamide","59884-42-3","INEGKZLIDJIKES-UHFFFAOYSA-N","AALUEIBUQAQRHA-UHFFFAOYSA-N","InChI=1S/C12H18N2O3/c1-9(16)13-11-3-5-12(6-4-11)14(7-8-15)10(2)17/h3-6,10,15,17H,7-8H2,1-2H3,(H,13,16)","OCCN(c1ccc(cc1)N=C(O)C)C(O)C","AALUEIBUQAQRHA-UHFFFAOYSA-N","InChI=1S/C12H18N2O3/c1-9(16)13-11-3-5-12(6-4-11)14(7-8-15)10(2)17/h3-6,10,15,17H,7-8H2,1-2H3,(H,13,16)","OCCN(c1ccc(cc1)N=C(O)C)C(O)C","C12H18N2O3",0.966,0,238.131742456,239.139018908,261.120963536,256.165568014,237.124466004,297.145595372]
["BTM208",null,null,"AALUIUQTCSNMBF-UHFFFAOYSA-N","InChI=1S/C25H34N2O5/c1-18(2)25(17-26,20-8-10-22(29)24(16-20)32-5)12-6-13-27(3,30)14-11-19-7-9-21(28)23(15-19)31-4/h7-10,15-16,18,28-29H,6,11-14H2,1-5H3","COc1cc(ccc1O)CCN(=O)(CCCC(c1ccc(c(c1)OC)O)(C(C)C)C#N)C","BTMR1100","N-Oxidation of aliphatic tertiary amine","CYP1A2;CYP2D6;CYP3A4",11932,"Octadecanamide","124-26-5","NKZLZQKEQSCMEN-UHFFFAOYSA-N","AALUIUQTCSNMBF-UHFFFAOYSA-N","InChI=1S/C25H34N2O5/c1-18(2)25(17-26,20-8-10-22(29)24(16-20)32-5)12-6-13-27(3,30)14-11-19-7-9-21(28)23(15-19)31-4/h7-10,15-16,18,28-29H,6,11-14H2,1-5H3","COc1cc(ccc1O)CCN(=O)(CCCC(c1ccc(c(c1)OC)O)(C(C)C)C#N)C","AALUIUQTCSNMBF-UHFFFAOYSA-N","InChI=1S/C25H34N2O5/c1-18(2)25(17-26,20-8-10-22(29)24(16-20)32-5)12-6-13-27(3,30)14-11-19-7-9-21(28)23(15-19)31-4/h7-10,15-16,18,28-29H,6,11-14H2,1-5H3","COc1cc(ccc1O)CCN(=O)(CCCC(c1ccc(c(c1)OC)O)(C(C)C)C#N)C","C25H34N2O5",3.435,0,442.246772208,443.25404866,465.235993288,460.280597766,441.239495756,501.260625123999]
["BTM209",null,null,"AALVSXOCYGTGOB-MDZDMXLPSA-N","InChI=1S/C25H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-20-18-21-27-24(28)22-23(30-22)25(27)29/h9-10,22-23,26H,2-8,11-21H2,1H3/b10-9+","CCCCCCCC/C=C/CCCCCCCCNCCCN1C(=O)C2C(C1=O)O2","BTMR0110","Epoxidation of alkene","CYP3A4",56732,"(Z)-1-[3-(9-octadecenylamino)propyl]-1H-pyrrole-2,5-dione","34339-76-9","MPADOMMKFQAZGN-UHFFFAOYSA-N","AALVSXOCYGTGOB-MDZDMXLPSA-N","InChI=1S/C25H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-20-18-21-27-24(28)22-23(30-22)25(27)29/h9-10,22-23,26H,2-8,11-21H2,1H3/b10-9+","CCCCCCCC/C=C/CCCCCCCCNCCCN1C(=O)C2C(C1=O)O2","AALVSXOCYGTGOB-UHFFFAOYSA-N","InChI=1S/C25H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-20-18-21-27-24(28)22-23(30-22)25(27)29/h9-10,22-23,26H,2-8,11-21H2,1H3","CCCCCCCCC=CCCCCCCCCNCCCN1C(=O)C2C(C1=O)O2","C25H44N2O3",7.43399999999999,0,420.335193288,421.34246974,443.324414368,438.369018846,419.327916836,479.349046204]
["BTM210",null,null,"AALWADSUJZQQSD-UHFFFAOYSA-N","InChI=1S/C13H9ClO3/c14-10-2-4-11(5-3-10)17-13-7-9(8-15)1-6-12(13)16/h1-8,16H","O=Cc1ccc(c(c1)Oc1ccc(cc1)Cl)O","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",108204,"m-(p-Chlorophenoxy)benzaldehyde","69770-20-3","MYQFRCYBOOWGJQ-UHFFFAOYSA-N","AALWADSUJZQQSD-UHFFFAOYSA-N","InChI=1S/C13H9ClO3/c14-10-2-4-11(5-3-10)17-13-7-9(8-15)1-6-12(13)16/h1-8,16H","O=Cc1ccc(c(c1)Oc1ccc(cc1)Cl)O","AALWADSUJZQQSD-UHFFFAOYSA-N","InChI=1S/C13H9ClO3/c14-10-2-4-11(5-3-10)17-13-7-9(8-15)1-6-12(13)16/h1-8,16H","O=Cc1ccc(c(c1)Oc1ccc(cc1)Cl)O","C13H9Cl1O3",3.147,0,248.024021858,249.03129831,271.013242938,266.057847416,247.016745406,307.037874774]
["BTM211",null,null,"AALWDEXFZWDVMR-UHFFFAOYSA-N","InChI=1S/C7H13ClO3/c1-6(9)11-5-7(10)3-2-4-8/h7,10H,2-5H2,1H3","ClCCCC(COC(=O)C)O","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP2B6",34955,"5-chloro-1-pentyl acetate","20395-28-2","ZCYVIAZIVJNAMO-UHFFFAOYSA-N","AALWDEXFZWDVMR-UHFFFAOYSA-N","InChI=1S/C7H13ClO3/c1-6(9)11-5-7(10)3-2-4-8/h7,10H,2-5H2,1H3","ClCCCC(COC(=O)C)O","AALWDEXFZWDVMR-UHFFFAOYSA-N","InChI=1S/C7H13ClO3/c1-6(9)11-5-7(10)3-2-4-8/h7,10H,2-5H2,1H3","ClCCCC(COC(=O)C)O","C7H13Cl1O3",1.04999999999999,0,180.055321986,181.062598438,203.044543066,198.089147544,179.048045534,239.069174902]
["BTM212",null,null,"AALWNGIVJNAYMQ-UHFFFAOYSA-N","InChI=1S/C16H16O4/c1-19-16(20-2,13-9-6-10-14(17)11-13)15(18)12-7-4-3-5-8-12/h3-11,17H,1-2H3","COC(C(=O)c1ccccc1)(c1cccc(c1)O)OC","BTMR1033","m-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",42301,"2,2-Dimethoxy-1,2-diphenylethanone","24650-42-8","KWVGIHKZDCUPEU-UHFFFAOYSA-N","AALWNGIVJNAYMQ-UHFFFAOYSA-N","InChI=1S/C16H16O4/c1-19-16(20-2,13-9-6-10-14(17)11-13)15(18)12-7-4-3-5-8-12/h3-11,17H,1-2H3","COC(C(=O)c1ccccc1)(c1cccc(c1)O)OC","AALWNGIVJNAYMQ-UHFFFAOYSA-N","InChI=1S/C16H16O4/c1-19-16(20-2,13-9-6-10-14(17)11-13)15(18)12-7-4-3-5-8-12/h3-11,17H,1-2H3","COC(C(=O)c1ccccc1)(c1cccc(c1)O)OC","C16H16O4",2.588,0,272.104858992,273.112135444,295.094080072,290.13868455,271.09758254,331.118711907999]
["BTM213",null,null,"AALXDZDREGCRGQ-UHFFFAOYSA-N","InChI=1S/C23H23Cl2N3O5S/c1-2-31-22(30)27-15-3-5-17(6-4-15)34-12-16-11-32-23(33-16,13-28-8-7-26-14-28)18-9-21(29)20(25)10-19(18)24/h3-10,14,16,29H,2,11-13H2,1H3,(H,27,30)","CCOC(=O)Nc1ccc(cc1)SCC1COC(O1)(Cn1cncc1)c1cc(O)c(cc1Cl)Cl","BTMR1041;BTMR1040","Hydroxylation of aromatic carbon para to halide group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP3A4;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6",125690,"tubulazole","84697-22-3","OGPIBXIQNMQSPY-UHFFFAOYSA-N","AALXDZDREGCRGQ-UHFFFAOYSA-N","InChI=1S/C23H23Cl2N3O5S/c1-2-31-22(30)27-15-3-5-17(6-4-15)34-12-16-11-32-23(33-16,13-28-8-7-26-14-28)18-9-21(29)20(25)10-19(18)24/h3-10,14,16,29H,2,11-13H2,1H3,(H,27,30)","CCOC(=O)Nc1ccc(cc1)SCC1COC(O1)(Cn1cncc1)c1cc(O)c(cc1Cl)Cl","AALXDZDREGCRGQ-UHFFFAOYSA-N","InChI=1S/C23H23Cl2N3O5S/c1-2-31-22(30)27-15-3-5-17(6-4-15)34-12-16-11-32-23(33-16,13-28-8-7-26-14-28)18-9-21(29)20(25)10-19(18)24/h3-10,14,16,29H,2,11-13H2,1H3,(H,27,30)","CCOC(=O)Nc1ccc(cc1)SCC1COC(O1)(Cn1cncc1)c1cc(O)c(cc1Cl)Cl","C23H23Cl2N3O5S1",4.525,0,523.073547016,524.080823468,546.062768096,541.107372574,522.066270564,582.087399932]
["BTM214",null,null,"AALXUJHPCPBRPW-UHFFFAOYSA-N","InChI=1S/C30H26O11/c1-9(31)22-20-17-13-10(8-30(22,2)37)27(39-4)24(34)14-11(32)7-12(38-3)15(16(13)14)19-18(17)21(25(35)29(20)41-6)23(33)26(36)28(19)40-5/h7,22,34-37H,8H2,1-6H3","COC1=CC(=O)c2c3c1c1C(=C(O)C(=O)c4c1c1c3c(c(c2O)OC)CC(C(c1c(c4O)OC)C(=O)C)(C)O)OC","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4",117165,"[Name confidential or not available]","77029-83-5","VANSZAOQCMTTPB-UHFFFAOYSA-N","HUZOWNKPXQQHJY-UHFFFAOYSA-N","InChI=1S/C30H26O11/c1-9(31)22-20-17-13-10(8-30(22,2)37)27(39-4)24(34)14-11(32)7-12(38-3)15(16(13)14)19-18(17)21(25(35)29(20)41-6)23(33)26(36)28(19)40-5/h7,22,28,34-35,37H,8H2,1-6H3","COC1=CC(=O)c2c3c1c1C(OC)C(=O)C(=O)c4c1c1c3c(c(c2O)OC)CC(C(c1c(c4O)OC)C(=O)C)(C)O","HUZOWNKPXQQHJY-UHFFFAOYSA-N","InChI=1S/C30H26O11/c1-9(31)22-20-17-13-10(8-30(22,2)37)27(39-4)24(34)14-11(32)7-12(38-3)15(16(13)14)19-18(17)21(25(35)29(20)41-6)23(33)26(36)28(19)40-5/h7,22,28,34-35,37H,8H2,1-6H3","COC1=CC(=O)c2c3c1c1C(OC)C(=O)C(=O)c4c1c1c3c(c(c2O)OC)CC(C(c1c(c4O)OC)C(=O)C)(C)O","C30H26O11",1.37699999999999,0,562.147511652,563.154788104,585.136732732,580.18133721,561.1402352,621.161364568]
["BTM215",null,null,"AALXVZYTCHWDGB-UHFFFAOYSA-N","InChI=1S/C19H31NO3/c1-2-18(21)11-9-7-5-3-4-6-8-10-16-12-13-19(22)17(14-16)15-20-23/h12-14,18,21-22H,2-11,15H2,1H3","O=NCc1cc(CCCCCCCCCC(CC)O)ccc1O","BTMR1072","Hydroxylation of antepenultimate aliphatic secondary carbon","CYP1A2;CYP2E1",117715,"Benzaldehyde, 5-dodecyl-2-hydroxy-, oxime","77635-32-6","HKLMPLUCRNIZSI-UHFFFAOYSA-N","AALXVZYTCHWDGB-UHFFFAOYSA-N","InChI=1S/C19H31NO3/c1-2-18(21)11-9-7-5-3-4-6-8-10-16-12-13-19(22)17(14-16)15-20-23/h12-14,18,21-22H,2-11,15H2,1H3","O=NCc1cc(CCCCCCCCCC(CC)O)ccc1O","AALXVZYTCHWDGB-UHFFFAOYSA-N","InChI=1S/C19H31NO3/c1-2-18(21)11-9-7-5-3-4-6-8-10-16-12-13-19(22)17(14-16)15-20-23/h12-14,18,21-22H,2-11,15H2,1H3","O=NCc1cc(CCCCCCCCCC(CC)O)ccc1O","C19H31N1O3",5.29399999999999,0,321.230393862,322.237670314,344.219614942,339.26421942,320.22311741,380.244246778]
["BTM216",null,null,"AALYWNCZLAOYRG-UHFFFAOYSA-N","InChI=1S/C11H22N2O/c14-13(8-1-2-9-13)10-5-11-3-6-12-7-4-11/h11-12H,1-10H2","O=N1(CCCC1)CCC1CCNCC1","BTMR1099;BTMR1100","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine","CYP2D6;CYP3A4",21652,"[Name confidential or not available]","14759-08-1","LLCRHLSCWWMNEC-UHFFFAOYSA-N","AALYWNCZLAOYRG-UHFFFAOYSA-N","InChI=1S/C11H22N2O/c14-13(8-1-2-9-13)10-5-11-3-6-12-7-4-11/h11-12H,1-10H2","O=N1(CCCC1)CCC1CCNCC1","AALYWNCZLAOYRG-UHFFFAOYSA-N","InChI=1S/C11H22N2O/c14-13(8-1-2-9-13)10-5-11-3-6-12-7-4-11/h11-12H,1-10H2","O=N1(CCCC1)CCC1CCNCC1","C11H22N2O1",0.222999999999999,0,198.173213344,199.180489796,221.162434424,216.207038902,197.165936892,257.18706626]
["BTM217",null,null,"AALZCDNKVIRRFG-UHFFFAOYSA-N","InChI=1S/C15H11NO/c17-10-9-11-12-5-1-3-7-14(12)16-15-8-4-2-6-13(11)15/h1-8,10H,9H2","O=CCc1c2ccccc2nc2c1cccc2","BTMR1140","N-Dealkylation of acyclic secondary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",69892,"Acridorex","47487-22-9","SZSWKYIWACGNDZ-UHFFFAOYSA-N","AALZCDNKVIRRFG-UHFFFAOYSA-N","InChI=1S/C15H11NO/c17-10-9-11-12-5-1-3-7-14(12)16-15-8-4-2-6-13(11)15/h1-8,10H,9H2","O=CCc1c2ccccc2nc2c1cccc2","AALZCDNKVIRRFG-UHFFFAOYSA-N","InChI=1S/C15H11NO/c17-10-9-11-12-5-1-3-7-14(12)16-15-8-4-2-6-13(11)15/h1-8,10H,9H2","O=CCc1c2ccccc2nc2c1cccc2","C15H11N1O1",3.321,0,221.084063982,222.091340434,244.073285062,239.11788954,220.07678753,280.097916898]
["BTM218",null,null,"AALZUGGGOSFZCJ-UHFFFAOYSA-N","InChI=1S/C16H18O3/c1-11(17)10-18-15-13(7-8-14-16(15)19-14)9-12-5-3-2-4-6-12/h2-8,11,14,16-17H,9-10H2,1H3","CC(COC1=C(C=CC2C1O2)Cc1ccccc1)O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C9;CYP2C19;CYP2E1;CYP3A4",72085,"1-(2-benzylphenoxy)propan-2-ol","5029-76-5","LHJUTIWDMKWNPR-UHFFFAOYSA-N","AALZUGGGOSFZCJ-UHFFFAOYSA-N","InChI=1S/C16H18O3/c1-11(17)10-18-15-13(7-8-14-16(15)19-14)9-12-5-3-2-4-6-12/h2-8,11,14,16-17H,9-10H2,1H3","CC(COC1=C(C=CC2C1O2)Cc1ccccc1)O","AALZUGGGOSFZCJ-UHFFFAOYSA-N","InChI=1S/C16H18O3/c1-11(17)10-18-15-13(7-8-14-16(15)19-14)9-12-5-3-2-4-6-12/h2-8,11,14,16-17H,9-10H2,1H3","CC(COC1=C(C=CC2C1O2)Cc1ccccc1)O","C16H18O3",2.046,0,258.125594436,259.132870888,281.114815516,276.159419994,257.118317984,317.139447352]
["BTM219",null,null,"AAMAGWZFRBXXBK-UHFFFAOYSA-N","InChI=1S/C16H36N2O2/c1-4-8-15(3)16(19,9-5-2)14-20-13-7-12-18-11-6-10-17/h15,18-19H,4-14,17H2,1-3H3","CCCC(C(CCC)C)(COCCCNCCCN)O","BTMR0053","Hydroxylation of alkyl methine","CYP2D6",104581,"1,3-Propanediamine, N-[3-(decyloxy)propyl]-, branched and linear","68479-02-7","YSMCUJMPCRLHOP-UHFFFAOYSA-N","AAMAGWZFRBXXBK-UHFFFAOYSA-N","InChI=1S/C16H36N2O2/c1-4-8-15(3)16(19,9-5-2)14-20-13-7-12-18-11-6-10-17/h15,18-19H,4-14,17H2,1-3H3","CCCC(C(CCC)C)(COCCCNCCCN)O","AAMAGWZFRBXXBK-UHFFFAOYSA-N","InChI=1S/C16H36N2O2/c1-4-8-15(3)16(19,9-5-2)14-20-13-7-12-18-11-6-10-17/h15,18-19H,4-14,17H2,1-3H3","CCCC(C(CCC)C)(COCCCNCCCN)O","C16H36N2O2",2.462,0,288.277678412,289.284954864,311.266899492,306.31150397,287.27040196,347.291531328]
["BTM220",null,null,"AAMBCHMRDNXSKO-UHFFFAOYSA-N","InChI=1S/C29H38N2O5/c1-6-17-16-31-8-7-18-11-25(33-2)28(36-5)15-22(18)24(31)10-19(17)9-23-21-14-27(35-4)26(34-3)12-20(21)13-29(32)30-23/h11-12,14-15,23-24,29-30,32H,6-10,13,16H2,1-5H3","CCC1=C(CC2NC(O)Cc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2D6;CYP3A4","20205;55234","Emetan, 2,3-didehydro-6',7',10,11-tetramethoxy-, dihydrochloride, (±)-;Emetan, 2,3-didehydro-6',7',10,11-tetramethoxy-, monohydrochloride, (±)-","14358-43-1;3317-75-7","XXLZPUYGHQWHRN-UHFFFAOYSA-N","AAMBCHMRDNXSKO-UHFFFAOYSA-N","InChI=1S/C29H38N2O5/c1-6-17-16-31-8-7-18-11-25(33-2)28(36-5)15-22(18)24(31)10-19(17)9-23-21-14-27(35-4)26(34-3)12-20(21)13-29(32)30-23/h11-12,14-15,23-24,29-30,32H,6-10,13,16H2,1-5H3","CCC1=C(CC2NC(O)Cc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC","AAMBCHMRDNXSKO-UHFFFAOYSA-N","InChI=1S/C29H38N2O5/c1-6-17-16-31-8-7-18-11-25(33-2)28(36-5)15-22(18)24(31)10-19(17)9-23-21-14-27(35-4)26(34-3)12-20(21)13-29(32)30-23/h11-12,14-15,23-24,29-30,32H,6-10,13,16H2,1-5H3","CCC1=C(CC2NC(O)Cc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC","C29H38N2O5",2.396,0,494.278072336,495.285348788,517.267293416,512.311897894,493.270795884,553.291925251999]
["BTM221",null,null,"AAMCGLRVTPUWAC-UHFFFAOYSA-N","InChI=1S/C19H14O/c1-12-16-9-7-15(20)10-14(16)11-19-17(12)8-6-13-4-2-3-5-18(13)19/h2-11,20H,1H3","Oc1ccc2c(c1)cc1c(c2C)ccc2c1cccc2","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP2E1;CYP3A4",43984,"7-Methylbenz(a)anthracene","2541-69-7","DIIFUCUPDHMNIV-UHFFFAOYSA-N","AAMCGLRVTPUWAC-UHFFFAOYSA-N","InChI=1S/C19H14O/c1-12-16-9-7-15(20)10-14(16)11-19-17(12)8-6-13-4-2-3-5-18(13)19/h2-11,20H,1H3","Oc1ccc2c(c1)cc1c(c2C)ccc2c1cccc2","AAMCGLRVTPUWAC-UHFFFAOYSA-N","InChI=1S/C19H14O/c1-12-16-9-7-15(20)10-14(16)11-19-17(12)8-6-13-4-2-3-5-18(13)19/h2-11,20H,1H3","Oc1ccc2c(c1)cc1c(c2C)ccc2c1cccc2","C19H14O1",5.85099999999999,0,258.104465068,259.11174152,281.093686148,276.138290626,257.097188616,317.118317984]
["BTM222","2-bromocyclohexan-1-ol","2425-33-4","AAMCLCZHZXKWRV-UHFFFAOYSA-N","InChI=1S/C6H11BrO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4H2","OC1CCCCC1Br","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",5458,"Bromocyclohexane","108-85-0","AQNQQHJNRPDOQV-UHFFFAOYSA-N","AAMCLCZHZXKWRV-UHFFFAOYSA-N","InChI=1S/C6H11BrO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4H2","OC1CCCCC1Br","AAMCLCZHZXKWRV-UHFFFAOYSA-N","InChI=1S/C6H11BrO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4H2","OC1CCCCC1Br","C6H11Br1O1",1.73699999999999,0,177.999327872,179.006604324,200.988548952,196.03315343,176.99205142,237.013180787999]
["BTM223",null,null,"AAMCRTKLAMHXEX-ZQHSETAFSA-N","InChI=1S/C22H25ClN6O6S/c23-14-12-15(36(32,33)34)18-19(35-18)16(14)28-29-17-21(24-8-4-10-30)26-20(13-6-2-1-3-7-13)27-22(17)25-9-5-11-31/h1-3,6-7,12,18-19,30-31H,4-5,8-11H2,(H,32,33,34)(H2,24,25,26,27)/b29-28+","OCCCNc1nc([nH]c(=NCCCO)c1/N=N/C1=C(Cl)C=C(C2C1O2)S(=O)(=O)O)c1ccccc1","BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",126339,"Sodium 4-[[4,6-bis[(3-hydroxypropyl)amino]-2-phenyl-5-pyrimidyl]azo]-2,5-dichlorobenzenesulphonate","84962-52-7","GRASGOFRRMSLER-UHFFFAOYSA-N","AAMCRTKLAMHXEX-ZQHSETAFSA-N","InChI=1S/C22H25ClN6O6S/c23-14-12-15(36(32,33)34)18-19(35-18)16(14)28-29-17-21(24-8-4-10-30)26-20(13-6-2-1-3-7-13)27-22(17)25-9-5-11-31/h1-3,6-7,12,18-19,30-31H,4-5,8-11H2,(H,32,33,34)(H2,24,25,26,27)/b29-28+","OCCCNc1nc([nH]c(=NCCCO)c1/N=N/C1=C(Cl)C=C(C2C1O2)S(=O)(=O)O)c1ccccc1","AAMCRTKLAMHXEX-UHFFFAOYSA-N","InChI=1S/C22H25ClN6O6S/c23-14-12-15(36(32,33)34)18-19(35-18)16(14)28-29-17-21(24-8-4-10-30)26-20(13-6-2-1-3-7-13)27-22(17)25-9-5-11-31/h1-3,6-7,12,18-19,30-31H,4-5,8-11H2,(H,32,33,34)(H2,24,25,26,27)","OCCCNc1nc([nH]c(=NCCCO)c1N=NC1=C(Cl)C=C(C2C1O2)S(=O)(=O)O)c1ccccc1","C22H25Cl1N6O6S1",2.319,0,536.12448102,537.131757472,559.1137021,554.158306578,535.117204568,595.138333936]
["BTM224","[2-oxo-2-(11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethyl] acetate",null,"AAMGSJIEPUHTOK-UHFFFAOYSA-N","InChI=1S/C23H30O7/c1-12(24)30-11-19(28)23(29)18(27)9-16-15-5-4-13-8-14(25)6-7-21(13,2)20(15)17(26)10-22(16,23)3/h6-8,15-18,20,26-27,29H,4-5,9-11H2,1-3H3","CC(=O)OCC(=O)C1(O)C(O)CC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C","BTMR0407","16-Hydroxylation of sterol","CYP3A4",74731,"Prednisolone acetate","52-21-1","LRJOMUJRLNCICJ-UHFFFAOYSA-N","AAMGSJIEPUHTOK-UHFFFAOYSA-N","InChI=1S/C23H30O7/c1-12(24)30-11-19(28)23(29)18(27)9-16-15-5-4-13-8-14(25)6-7-21(13,2)20(15)17(26)10-22(16,23)3/h6-8,15-18,20,26-27,29H,4-5,9-11H2,1-3H3","CC(=O)OCC(=O)C1(O)C(O)CC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C","AAMGSJIEPUHTOK-UHFFFAOYSA-N","InChI=1S/C23H30O7/c1-12(24)30-11-19(28)23(29)18(27)9-16-15-5-4-13-8-14(25)6-7-21(13,2)20(15)17(26)10-22(16,23)3/h6-8,15-18,20,26-27,29H,4-5,9-11H2,1-3H3","CC(=O)OCC(=O)C1(O)C(O)CC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C","C23H30O7",1.16,0,418.1991533,419.206429752,441.18837438,436.232978858,417.191876848,477.213006216]
["BTM225",null,null,"AAMGZBAANAZQOC-UHFFFAOYSA-N","InChI=1S/C9H11Cl2NO2/c10-8-4-7(14)3-6(9(8)11)5-12-1-2-13/h3-4,12-14H,1-2,5H2","OCCNCc1cc(O)cc(c1Cl)Cl","BTMR1041;BTMR1039","Hydroxylation of aromatic carbon para to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP3A4;CYP2B6;CYP2C9;CYP2C19",114913,"2-[[(2,3-dichlorophenyl)methyl]amino]ethanol hydrochloride","74819-76-4","GQCJTRZKCFBVQK-UHFFFAOYSA-N","AAMGZBAANAZQOC-UHFFFAOYSA-N","InChI=1S/C9H11Cl2NO2/c10-8-4-7(14)3-6(9(8)11)5-12-1-2-13/h3-4,12-14H,1-2,5H2","OCCNCc1cc(O)cc(c1Cl)Cl","AAMGZBAANAZQOC-UHFFFAOYSA-N","InChI=1S/C9H11Cl2NO2/c10-8-4-7(14)3-6(9(8)11)5-12-1-2-13/h3-4,12-14H,1-2,5H2","OCCNCc1cc(O)cc(c1Cl)Cl","C9H11Cl2N1O2",1.66299999999999,0,235.016684022,236.023960474,258.005905102,253.05050958,234.00940757,294.030536938]
["BTM226",null,null,"AAMHLSCCDQURDX-UHFFFAOYSA-N","InChI=1S/C15H16N2O4S/c1-9-3-8-13(14(18)10(9)2)15(19)17-22(20,21)12-6-4-11(16)5-7-12/h3-8,18H,16H2,1-2H3,(H,17,19)","Nc1ccc(cc1)S(=O)(=O)N=C(c1ccc(c(c1O)C)C)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",9799,"N-Sulfanilyl-3,4-xylamide","120-34-3","LFAXYIHYMGEIHW-UHFFFAOYSA-N","AAMHLSCCDQURDX-UHFFFAOYSA-N","InChI=1S/C15H16N2O4S/c1-9-3-8-13(14(18)10(9)2)15(19)17-22(20,21)12-6-4-11(16)5-7-12/h3-8,18H,16H2,1-2H3,(H,17,19)","Nc1ccc(cc1)S(=O)(=O)N=C(c1ccc(c(c1O)C)C)O","AAMHLSCCDQURDX-UHFFFAOYSA-N","InChI=1S/C15H16N2O4S/c1-9-3-8-13(14(18)10(9)2)15(19)17-22(20,21)12-6-4-11(16)5-7-12/h3-8,18H,16H2,1-2H3,(H,17,19)","Nc1ccc(cc1)S(=O)(=O)N=C(c1ccc(c(c1O)C)C)O","C15H16N2O4S1",2.927,0,320.083077742,321.090354194,343.072298822,338.1169033,319.07580129,379.096930657999]
["BTM227",null,null,"AAMJQKUYJCHYPD-UHFFFAOYSA-N","InChI=1S/C39H45N3O3/c1-6-41(7-2)30-17-11-27(12-18-30)39(43,28-13-19-31(20-14-28)42(8-3)9-4)34-24-25-35(33-23-26-36-38(45-36)37(33)34)40-29-15-21-32(22-16-29)44-10-5/h11-26,36,38,40,43H,6-10H2,1-5H3","CCOc1ccc(cc1)Nc1ccc(c2c1C=CC1C2O1)C(c1ccc(cc1)N(CC)CC)(c1ccc(cc1)N(CC)CC)O","BTMR1027","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",139326,"alpha,alpha-Bis(4-(diethylamino)phenyl)-4-((4-ethoxyphenyl)amino)naphthalene-1-methanol","94158-48-2","ZINZGONCUCSXAE-UHFFFAOYSA-N","AAMJQKUYJCHYPD-UHFFFAOYSA-N","InChI=1S/C39H45N3O3/c1-6-41(7-2)30-17-11-27(12-18-30)39(43,28-13-19-31(20-14-28)42(8-3)9-4)34-24-25-35(33-23-26-36-38(45-36)37(33)34)40-29-15-21-32(22-16-29)44-10-5/h11-26,36,38,40,43H,6-10H2,1-5H3","CCOc1ccc(cc1)Nc1ccc(c2c1C=CC1C2O1)C(c1ccc(cc1)N(CC)CC)(c1ccc(cc1)N(CC)CC)O","AAMJQKUYJCHYPD-UHFFFAOYSA-N","InChI=1S/C39H45N3O3/c1-6-41(7-2)30-17-11-27(12-18-30)39(43,28-13-19-31(20-14-28)42(8-3)9-4)34-24-25-35(33-23-26-36-38(45-36)37(33)34)40-29-15-21-32(22-16-29)44-10-5/h11-26,36,38,40,43H,6-10H2,1-5H3","CCOc1ccc(cc1)Nc1ccc(c2c1C=CC1C2O1)C(c1ccc(cc1)N(CC)CC)(c1ccc(cc1)N(CC)CC)O","C39H45N3O3",8.407,0,603.34609233,604.353368782,626.33531341,621.379917888,602.338815878,662.359945246]
["BTM228",null,null,"AAMKJXJZQGAPNS-UHFFFAOYSA-N","InChI=1S/C15H14F3N5O8S/c1-29-9-6-10(30-2)20-13(19-9)21-14(25)22-32(27,28)11-7(12(24)31-3)4-5-8(23(11)26)15(16,17)18/h4-6H,1-3H3,(H2,19,20,21,22,25)","COc1nc(nc(c1)OC)N=C(NS(=O)(=O)c1c(ccc(n1=O)C(F)(F)F)C(=O)OC)O","BTMR0096","Pyridine N-oxidation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",20672,"Flupyrsulfuron-methyl [ISO]","144740-53-4","DTVOKYWXACGVGO-UHFFFAOYSA-N","AAMKJXJZQGAPNS-UHFFFAOYSA-N","InChI=1S/C15H14F3N5O8S/c1-29-9-6-10(30-2)20-13(19-9)21-14(25)22-32(27,28)11-7(12(24)31-3)4-5-8(23(11)26)15(16,17)18/h4-6H,1-3H3,(H2,19,20,21,22,25)","COc1nc(nc(c1)OC)N=C(NS(=O)(=O)c1c(ccc(n1=O)C(F)(F)F)C(=O)OC)O","AAMKJXJZQGAPNS-UHFFFAOYSA-N","InChI=1S/C15H14F3N5O8S/c1-29-9-6-10(30-2)20-13(19-9)21-14(25)22-32(27,28)11-7(12(24)31-3)4-5-8(23(11)26)15(16,17)18/h4-6H,1-3H3,(H2,19,20,21,22,25)","COc1nc(nc(c1)OC)N=C(NS(=O)(=O)c1c(ccc(n1=O)C(F)(F)F)C(=O)OC)O","C15H14F3N5O8S1",3.43899999999999,0,481.051517788,482.05879424,504.040738868,499.085343346,480.044241336,540.065370704]
["BTM229",null,null,"AAMNAZGYJHZCMO-UHFFFAOYSA-N","InChI=1S/C27H24ClN3O7S/c1-12-8-15(11-32)24(13(2)18(12)10-30-27(35)14(3)28)31-19-9-20(39(36,37)38)23(29)22-21(19)25(33)16-6-4-5-7-17(16)26(22)34/h4-9,31-32H,3,10-11,29H2,1-2H3,(H,30,35)(H,36,37,38)","OCc1cc(C)c(c(c1Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O)C)CN=C(C(=C)Cl)O","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP3A4",111337,"Potassium 1-amino-4-[[3-[[(2-chloro-1-oxoallyl)amino]methyl]-2,4,6-trimethylphenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate","71873-50-2","LDRHXQUCRCLEEW-UHFFFAOYSA-N","AAMNAZGYJHZCMO-UHFFFAOYSA-N","InChI=1S/C27H24ClN3O7S/c1-12-8-15(11-32)24(13(2)18(12)10-30-27(35)14(3)28)31-19-9-20(39(36,37)38)23(29)22-21(19)25(33)16-6-4-5-7-17(16)26(22)34/h4-9,31-32H,3,10-11,29H2,1-2H3,(H,30,35)(H,36,37,38)","OCc1cc(C)c(c(c1Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O)C)CN=C(C(=C)Cl)O","AAMNAZGYJHZCMO-UHFFFAOYSA-N","InChI=1S/C27H24ClN3O7S/c1-12-8-15(11-32)24(13(2)18(12)10-30-27(35)14(3)28)31-19-9-20(39(36,37)38)23(29)22-21(19)25(33)16-6-4-5-7-17(16)26(22)34/h4-9,31-32H,3,10-11,29H2,1-2H3,(H,30,35)(H,36,37,38)","OCc1cc(C)c(c(c1Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O)C)CN=C(C(=C)Cl)O","C27H24Cl1N3O7S1",4.004,0,569.102348578,570.10962503,592.091569658,587.136174136,568.095072126,628.116201494]
["BTM230",null,null,"AAMNDLSXDKAMOV-UHFFFAOYSA-N","InChI=1S/C16H15F3O2/c1-2-15(21,13-8-3-4-9-14(13)20)11-6-5-7-12(10-11)16(17,18)19/h3-10,20-21H,2H2,1H3","CCC(c1ccccc1O)(c1cccc(c1)C(F)(F)F)O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2D6",82386,"flumecinol","56430-99-0","DVASNQYQOZHAJN-UHFFFAOYSA-N","AAMNDLSXDKAMOV-UHFFFAOYSA-N","InChI=1S/C16H15F3O2/c1-2-15(21,13-8-3-4-9-14(13)20)11-6-5-7-12(10-11)16(17,18)19/h3-10,20-21H,2H2,1H3","CCC(c1ccccc1O)(c1cccc(c1)C(F)(F)F)O","AAMNDLSXDKAMOV-UHFFFAOYSA-N","InChI=1S/C16H15F3O2/c1-2-15(21,13-8-3-4-9-14(13)20)11-6-5-7-12(10-11)16(17,18)19/h3-10,20-21H,2H2,1H3","CCC(c1ccccc1O)(c1cccc(c1)C(F)(F)F)O","C16H15F3O2",4.606,0,296.10241432,297.109690772,319.0916354,314.136239878,295.095137868,355.116267236]
["BTM231",null,null,"AAMQSHPKZLOMIB-UHFFFAOYSA-N","InChI=1S/C14H21NO4/c1-4-15(14(17)10-16)12-9-11(18-5-2)7-8-13(12)19-6-3/h7-9,16H,4-6,10H2,1-3H3","CCOc1ccc(c(c1)N(C(=O)CO)CC)OCC","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",102132,"Acetamide, N-(2,5-diethoxyphenyl)-N-ethyl-","68052-09-5","MTUKOVJLVPAXGQ-UHFFFAOYSA-N","AAMQSHPKZLOMIB-UHFFFAOYSA-N","InChI=1S/C14H21NO4/c1-4-15(14(17)10-16)12-9-11(18-5-2)7-8-13(12)19-6-3/h7-9,16H,4-6,10H2,1-3H3","CCOc1ccc(c(c1)N(C(=O)CO)CC)OCC","AAMQSHPKZLOMIB-UHFFFAOYSA-N","InChI=1S/C14H21NO4/c1-4-15(14(17)10-16)12-9-11(18-5-2)7-8-13(12)19-6-3/h7-9,16H,4-6,10H2,1-3H3","CCOc1ccc(c(c1)N(C(=O)CO)CC)OCC","C14H21N1O4",1.48,0,267.147058162,268.154334614,290.136279242,285.18088372,266.13978171,326.160911077999]
["BTM232",null,null,"AAMRAMGEMYTFRC-UHFFFAOYSA-N","InChI=1S/C8H6O8S/c9-3-1-2-4(17(14,15)16)6(8(12)13)5(3)7(10)11/h1-2,9H,(H,10,11)(H,12,13)(H,14,15,16)","OC(=O)c1c(C(=O)O)c(O)ccc1S(=O)(=O)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9;CYP3A4",46214,"Sulphophthalic acid","26657-75-0","SDGNNLQZAPXALR-UHFFFAOYSA-N","AAMRAMGEMYTFRC-UHFFFAOYSA-N","InChI=1S/C8H6O8S/c9-3-1-2-4(17(14,15)16)6(8(12)13)5(3)7(10)11/h1-2,9H,(H,10,11)(H,12,13)(H,14,15,16)","OC(=O)c1c(C(=O)O)c(O)ccc1S(=O)(=O)O","AAMRAMGEMYTFRC-UHFFFAOYSA-N","InChI=1S/C8H6O8S/c9-3-1-2-4(17(14,15)16)6(8(12)13)5(3)7(10)11/h1-2,9H,(H,10,11)(H,12,13)(H,14,15,16)","OC(=O)c1c(C(=O)O)c(O)ccc1S(=O)(=O)O","C8H6O8S1",-0.131,0,261.978337882,262.985614334,284.967558962,280.01216344,260.97106143,320.992190797999]
["BTM233",null,null,"AAMUWOQSTKLKQQ-UHFFFAOYSA-N","InChI=1S/C14H17NO2/c1-16-11-6-5-10(12-13(11)17-12)14(9-15)7-3-2-4-8-14/h5-6,12-13H,2-4,7-8H2,1H3","COC1=CC=C(C2C1O2)C1(CCCCC1)C#N","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",59363,"1-(4-Methoxyphenyl)cyclohexanecarbonitrile","36263-51-1","YQXUSXSQFVWPRQ-UHFFFAOYSA-N","AAMUWOQSTKLKQQ-UHFFFAOYSA-N","InChI=1S/C14H17NO2/c1-16-11-6-5-10(12-13(11)17-12)14(9-15)7-3-2-4-8-14/h5-6,12-13H,2-4,7-8H2,1H3","COC1=CC=C(C2C1O2)C1(CCCCC1)C#N","AAMUWOQSTKLKQQ-UHFFFAOYSA-N","InChI=1S/C14H17NO2/c1-16-11-6-5-10(12-13(11)17-12)14(9-15)7-3-2-4-8-14/h5-6,12-13H,2-4,7-8H2,1H3","COC1=CC=C(C2C1O2)C1(CCCCC1)C#N","C14H17N1O2",2.03899999999999,0,231.125928794,232.133205246,254.115149874,249.159754352,230.118652342,290.139781709999]
["BTM234",null,null,"AAMWAXFLKBCFHV-UHFFFAOYSA-N","InChI=1S/C12H17NO2/c1-4-13(5-2)12(15)10-7-6-9(3)8-11(10)14/h6-8,14H,4-5H2,1-3H3","CCN(C(=O)c1ccc(cc1O)C)CC","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",47240,"Benzamide, N,N-diethyl-4-methyl-","2728-05-04","PUZORFQMRDHKBT-UHFFFAOYSA-N","AAMWAXFLKBCFHV-UHFFFAOYSA-N","InChI=1S/C12H17NO2/c1-4-13(5-2)12(15)10-7-6-9(3)8-11(10)14/h6-8,14H,4-5H2,1-3H3","CCN(C(=O)c1ccc(cc1O)C)CC","AAMWAXFLKBCFHV-UHFFFAOYSA-N","InChI=1S/C12H17NO2/c1-4-13(5-2)12(15)10-7-6-9(3)8-11(10)14/h6-8,14H,4-5H2,1-3H3","CCN(C(=O)c1ccc(cc1O)C)CC","C12H17N1O2",2.875,0,207.125928794,208.133205246,230.115149874,225.159754352,206.118652342,266.139781709999]
["BTM235",null,null,"AAMWTNOWRSROJV-DUSVGVEFSA-N","InChI=1S/C34H40N4O5/c1-6-20-16(2)23-11-24-17(3)21(7-9-32(39)40)28(36-24)14-29-22(8-10-33(41)42)18(4)25(37-29)13-30-34(31-15-43-31)19(5)26(38-30)12-27(20)35-23/h6,11-14,16,18,20,22,25,29,31,35,37H,1,7-10,15H2,2-5H3,(H,39,40)(H,41,42)/b23-11-,27-12+,28-14-,30-13+","C=CC1/C/2=C\\C3=N/C(=C/C4NC(/C=C/5\\N=C(/C=C(/C1C)\\N2)C(=C5CCC(=O)O)C)C(C4C)CCC(=O)O)/C(=C3C)C1CO1","BTMR0109","Epoxidation of alkene","CYP3A4",80614,"Protoporphyrin IX","553-12-8","KSFOVUSSGSKXFI-UHFFFAOYSA-N","QQPALMMOLIIFSV-UHFFFAOYSA-N","InChI=1S/C34H40N4O5/c1-6-20-16(2)23-11-24-17(3)21(7-9-32(39)40)28(36-24)14-29-22(8-10-33(41)42)18(4)25(37-29)13-30-34(31-15-43-31)19(5)26(38-30)12-27(20)35-23/h6,11,13-14,16,18,20,22,25,29,31,37H,1,7-10,12,15H2,2-5H3,(H,39,40)(H,41,42)","C=CC1C2=NC(=CC3=NC(=CC4NC(C=C5N=C(C2)C(=C5C2OC2)C)C(C)C4CCC(=O)O)C(=C3C)CCC(=O)O)C1C","QQPALMMOLIIFSV-UHFFFAOYSA-N","InChI=1S/C34H40N4O5/c1-6-20-16(2)23-11-24-17(3)21(7-9-32(39)40)28(36-24)14-29-22(8-10-33(41)42)18(4)25(37-29)13-30-34(31-15-43-31)19(5)26(38-30)12-27(20)35-23/h6,11,13-14,16,18,20,22,25,29,31,37H,1,7-10,12,15H2,2-5H3,(H,39,40)(H,41,42)","C=CC1C2=NC(=CC3=NC(=CC4NC(C=C5N=C(C2)C(=C5C2OC2)C)C(C)C4CCC(=O)O)C(=C3C)CCC(=O)O)C1C","C34H40N4O5",1.049,0,584.29987042,585.307146872,607.2890915,602.333695978,583.292593968,643.313723336]
["BTM236",null,null,"AAMXQLSRLYTBKI-UHFFFAOYSA-N","InChI=1S/C20H27N5O3/c26-16(7-10-19-22-23-24-25(19)15-4-2-1-3-5-15)13-28-17-8-9-18-14(12-17)6-11-20(27)21-18/h8-9,12,15-16,26H,1-7,10-11,13H2,(H,21,27)","OC(CCc1nnnn1C1CCCCC1)COc1ccc2c(c1)CCC(=O)N2","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP1A2;CYP3A4",113898,"Cilostazol","73963-72-1","RRGUKTPIGVIEKM-UHFFFAOYSA-N","AAMXQLSRLYTBKI-UHFFFAOYSA-N","InChI=1S/C20H27N5O3/c26-16(7-10-19-22-23-24-25(19)15-4-2-1-3-5-15)13-28-17-8-9-18-14(12-17)6-11-20(27)21-18/h8-9,12,15-16,26H,1-7,10-11,13H2,(H,21,27)","OC(CCc1nnnn1C1CCCCC1)COc1ccc2c(c1)CCC(=O)N2","AAMXQLSRLYTBKI-UHFFFAOYSA-N","InChI=1S/C20H27N5O3/c26-16(7-10-19-22-23-24-25(19)15-4-2-1-3-5-15)13-28-17-8-9-18-14(12-17)6-11-20(27)21-18/h8-9,12,15-16,26H,1-7,10-11,13H2,(H,21,27)","OC(CCc1nnnn1C1CCCCC1)COc1ccc2c(c1)CCC(=O)N2","C20H27N5O3",2.447,0,385.211389774,386.218666226,408.200610854,403.245215332,384.204113322,444.225242689999]
["BTM237",null,null,"AAMYSBMJEBJIHW-UHFFFAOYSA-N","InChI=1S/C23H22N2O5S/c26-22(18(23(27)28)14-15-31(29)17-10-5-2-6-11-17)25(16-8-3-1-4-9-16)24-19-12-7-13-20-21(19)30-20/h1-13,18,20-21,24H,14-15H2,(H,27,28)","OC(=O)C(C(=O)N(c1ccccc1)NC1=CC=CC2C1O2)CCS(=O)c1ccccc1","BTMR1028","Epoxidation of arene","CYP2C9;CYP2C19;CYP3A4",47473,"osmadizone","27450-21-1","AMJPXGQNYYTBKB-UHFFFAOYSA-N","JPNCEXYFXGYQQH-LYBHJNIJSA-N","InChI=1S/C23H22N2O5S/c26-22(18(23(27)28)14-15-31(29)17-10-5-2-6-11-17)25(16-8-3-1-4-9-16)24-19-12-7-13-20-21(19)30-20/h1-11,13,18,20-21H,12,14-15H2,(H,27,28)/b24-19+","OC(=O)C(C(=O)N(c1ccccc1)/N=C/1\\CC=CC2C1O2)CCS(=O)c1ccccc1","JPNCEXYFXGYQQH-UHFFFAOYSA-N","InChI=1S/C23H22N2O5S/c26-22(18(23(27)28)14-15-31(29)17-10-5-2-6-11-17)25(16-8-3-1-4-9-16)24-19-12-7-13-20-21(19)30-20/h1-11,13,18,20-21H,12,14-15H2,(H,27,28)","OC(=O)C(C(=O)N(c1ccccc1)N=C1CC=CC2C1O2)CCS(=O)c1ccccc1","C23H22N2O5S1",2.28099999999999,0,438.124942554,439.132219006,461.114163634,456.158768112,437.117666102,497.138795469999]
["BTM238",null,null,"AANBNSLBXRZHFW-UHFFFAOYSA-N","InChI=1S/C20H30O2/c1-12(2)17-10-13(3)18(14-6-4-5-7-14)20(22)19(17)15-8-9-16(21)11-15/h10,12,14-16,21-22H,4-9,11H2,1-3H3","OC1CCC(C1)c1c(cc(c(c1O)C1CCCC1)C)C(C)C","BTMR1067","Hydroxylation of alicyclic secondary carbon","CYP2B6;CYP2C9;CYP3A4",138111,"2,6-Dicyclopentyl-5-isopropyl-m-cresol","94022-23-8","QNMJHIXIZILZPT-UHFFFAOYSA-N","AANBNSLBXRZHFW-UHFFFAOYSA-N","InChI=1S/C20H30O2/c1-12(2)17-10-13(3)18(14-6-4-5-7-14)20(22)19(17)15-8-9-16(21)11-15/h10,12,14-16,21-22H,4-9,11H2,1-3H3","OC1CCC(C1)c1c(cc(c(c1O)C1CCCC1)C)C(C)C","AANBNSLBXRZHFW-UHFFFAOYSA-N","InChI=1S/C20H30O2/c1-12(2)17-10-13(3)18(14-6-4-5-7-14)20(22)19(17)15-8-9-16(21)11-15/h10,12,14-16,21-22H,4-9,11H2,1-3H3","OC1CCC(C1)c1c(cc(c(c1O)C1CCCC1)C)C(C)C","C20H30O2",5.568,0,302.2245802,303.231856652,325.21380128,320.258405758,301.217303748,361.238433116]
["BTM239",null,null,"AANFCEAPLDGLBY-GHVJWSGMSA-N","InChI=1S/C20H17N3O3/c24-13-20(26)21-16-7-9-17(10-8-16)22-23-18-12-15(6-11-19(18)25)14-4-2-1-3-5-14/h1-12,18,24H,13H2,(H,21,26)/b23-22+","OCC(=O)Nc1ccc(cc1)/N=N/C1C=C(C=CC1=O)c1ccccc1","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",109394,"Acetamide, N-[4-[(4-hydroxy[1,1'-biphenyl]-3-yl)azo]phenyl]-","70660-54-7","WGFNEGWDEUKEBA-UHFFFAOYSA-N","AANFCEAPLDGLBY-GHVJWSGMSA-N","InChI=1S/C20H17N3O3/c24-13-20(26)21-16-7-9-17(10-8-16)22-23-18-12-15(6-11-19(18)25)14-4-2-1-3-5-14/h1-12,18,24H,13H2,(H,21,26)/b23-22+","OCC(=O)Nc1ccc(cc1)/N=N/C1C=C(C=CC1=O)c1ccccc1","AANFCEAPLDGLBY-UHFFFAOYSA-N","InChI=1S/C20H17N3O3/c24-13-20(26)21-16-7-9-17(10-8-16)22-23-18-12-15(6-11-19(18)25)14-4-2-1-3-5-14/h1-12,18,24H,13H2,(H,21,26)","OCC(=O)Nc1ccc(cc1)N=NC1C=C(C=CC1=O)c1ccccc1","C20H17N3O3",2.497,0,347.126991434,348.134267886,370.116212514,365.160816992,346.119714982,406.140844349999]
["BTM240",null,null,"AANISIPPMAAZPL-UHFFFAOYSA-N","InChI=1S/C16H13ClFNO4/c17-12-8-11(6-7-13(12)18)19(14(9-20)16(22)23)15(21)10-4-2-1-3-5-10/h1-8,14,20H,9H2,(H,22,23)","OCC(N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)F)C(=O)O","BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4","132501;85674","D-Alanine, N-benzoyl-N-(3-chloro-4-fluorophenyl)-;Flamprop","90134-59-1;58667-63-3","YQVMVCCFZCMYQB-UHFFFAOYSA-N","AANISIPPMAAZPL-UHFFFAOYSA-N","InChI=1S/C16H13ClFNO4/c17-12-8-11(6-7-13(12)18)19(14(9-20)16(22)23)15(21)10-4-2-1-3-5-10/h1-8,14,20H,9H2,(H,22,23)","OCC(N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)F)C(=O)O","AANISIPPMAAZPL-UHFFFAOYSA-N","InChI=1S/C16H13ClFNO4/c17-12-8-11(6-7-13(12)18)19(14(9-20)16(22)23)15(21)10-4-2-1-3-5-10/h1-8,14,20H,9H2,(H,22,23)","OCC(N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)F)C(=O)O","C16H13Cl1F1N1O4",2.694,0,337.051713816,338.058990268,360.040934896,355.085539374,336.044437364,396.065566732]
["BTM241",null,null,"AANKEXHFELVKRA-UHFFFAOYSA-N","InChI=1S/C12H7Br3O/c13-9-3-1-7(2-4-9)8-5-10(14)12(15)11(16)6-8/h1-6,16H","Brc1ccc(cc1)c1cc(O)c(c(c1)Br)Br","BTMR1040;BTMR1039","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP2E1;CYP3A4",99487,"3,4,4'-Tribromobiphenyl","6683-35-8","BYQYWRHKDIPDTI-UHFFFAOYSA-N","AANKEXHFELVKRA-UHFFFAOYSA-N","InChI=1S/C12H7Br3O/c13-9-3-1-7(2-4-9)8-5-10(14)12(15)11(16)6-8/h1-6,16H","Brc1ccc(cc1)c1cc(O)c(c(c1)Br)Br","AANKEXHFELVKRA-UHFFFAOYSA-N","InChI=1S/C12H7Br3O/c13-9-3-1-7(2-4-9)8-5-10(14)12(15)11(16)6-8/h1-6,16H","Brc1ccc(cc1)c1cc(O)c(c(c1)Br)Br","C12H7Br3O1",5.94999999999999,0,403.804703544,404.811979996,426.793924624,421.838529102,402.797427092,462.818556459999]
["BTM242",null,null,"AANKNSSMPFCNQV-UHFFFAOYSA-N","InChI=1S/C20H26O2/c1-19(2,3)17-12-15(8-11-18(17)22)14-6-9-16(10-7-14)20(4,5)13-21/h6-12,21-22H,13H2,1-5H3","OCC(c1ccc(cc1)c1ccc(c(c1)C(C)(C)C)O)(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",66831,"[1,1'-Biphenyl]-4-ol, 3,4'-bis(1,1-dimethylethyl)-","42479-88-9","FVOGYQFJLZIROB-UHFFFAOYSA-N","AANKNSSMPFCNQV-UHFFFAOYSA-N","InChI=1S/C20H26O2/c1-19(2,3)17-12-15(8-11-18(17)22)14-6-9-16(10-7-14)20(4,5)13-21/h6-12,21-22H,13H2,1-5H3","OCC(c1ccc(cc1)c1ccc(c(c1)C(C)(C)C)O)(C)C","AANKNSSMPFCNQV-UHFFFAOYSA-N","InChI=1S/C20H26O2/c1-19(2,3)17-12-15(8-11-18(17)22)14-6-9-16(10-7-14)20(4,5)13-21/h6-12,21-22H,13H2,1-5H3","OCC(c1ccc(cc1)c1ccc(c(c1)C(C)(C)C)O)(C)C","C20H26O2",5.003,0,298.193280072,299.200556524,321.182501152,316.22710563,297.18600362,357.207132988]
["BTM243",null,null,"AANKQZBUYLCAMO-UHFFFAOYSA-N","InChI=1S/C16H16ClN3O6S/c1-5-4-27-15-11(14(24)20(15)12(5)16(25)26)19-13(23)10(18)6-2-7(17)9(22)3-8(6)21/h2-3,10-11,15,21-22H,4,18H2,1H3,(H,19,23)(H,25,26)","OC(=NC1C(=O)N2C1SCC(=C2C(=O)O)C)C(c1cc(Cl)c(cc1O)O)N","BTMR1041","Hydroxylation of aromatic carbon para to halide group","CYP3A4",84370,"Cefedrolor","57847-69-5","RULITNAIJFZYLO-UHFFFAOYSA-N","AANKQZBUYLCAMO-UHFFFAOYSA-N","InChI=1S/C16H16ClN3O6S/c1-5-4-27-15-11(14(24)20(15)12(5)16(25)26)19-13(23)10(18)6-2-7(17)9(22)3-8(6)21/h2-3,10-11,15,21-22H,4,18H2,1H3,(H,19,23)(H,25,26)","OC(=NC1C(=O)N2C1SCC(=C2C(=O)O)C)C(c1cc(Cl)c(cc1O)O)N","AANKQZBUYLCAMO-UHFFFAOYSA-N","InChI=1S/C16H16ClN3O6S/c1-5-4-27-15-11(14(24)20(15)12(5)16(25)26)19-13(23)10(18)6-2-7(17)9(22)3-8(6)21/h2-3,10-11,15,21-22H,4,18H2,1H3,(H,19,23)(H,25,26)","OC(=NC1C(=O)N2C1SCC(=C2C(=O)O)C)C(c1cc(Cl)c(cc1O)O)N","C16H16Cl1N3O6S1",-2.202,0,413.044833702,414.052110154,436.034054782,431.07865926,412.03755725,472.058686617999]
["BTM244",null,null,"AANMBQPEZVJXPI-UHFFFAOYSA-N","InChI=1S/C16H16N2O4/c1-22-15-8-3-2-7-13(15)17-16(20)10-14(19)11-5-4-6-12(9-11)18-21/h2-9,18,21H,10H2,1H3,(H,17,20)","COc1ccccc1N=C(CC(=O)c1cccc(c1)NO)O","BTMR0042;BTMR1103","N-Hydroxylation of primary arylamine;N-Hydroxylation of aniline to hydroxylamine","CYP1A2;CYP2C9;CYP2C19;CYP3A4",134214,"Benzenepropanamide, 3-amino-N-(2-methoxyphenyl)-.beta.-oxo-","92-17-1","OQYSWVBFARFVTJ-UHFFFAOYSA-N","AANMBQPEZVJXPI-UHFFFAOYSA-N","InChI=1S/C16H16N2O4/c1-22-15-8-3-2-7-13(15)17-16(20)10-14(19)11-5-4-6-12(9-11)18-21/h2-9,18,21H,10H2,1H3,(H,17,20)","COc1ccccc1N=C(CC(=O)c1cccc(c1)NO)O","AANMBQPEZVJXPI-UHFFFAOYSA-N","InChI=1S/C16H16N2O4/c1-22-15-8-3-2-7-13(15)17-16(20)10-14(19)11-5-4-6-12(9-11)18-21/h2-9,18,21H,10H2,1H3,(H,17,20)","COc1ccccc1N=C(CC(=O)c1cccc(c1)NO)O","C16H16N2O4",1.98699999999999,0,300.111007012,301.118283464,323.100228092,318.14483257,299.10373056,359.124859928]
["BTM245",null,null,"AANMPSXMPJPNCY-UHFFFAOYSA-N","InChI=1S/C13H26N2O/c1-12-6-2-4-8-14(12)11-15-9-5-3-7-13(15)10-16/h12-13,16H,2-11H2,1H3","OCC1CCCCN1CN1CCCCC1C","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2B6;CYP2D6;CYP3A4",95299,"1,1'-methylenebis(2-methylpiperidine)","63963-55-3","LDMRWZAGEZWQBV-UHFFFAOYSA-N","AANMPSXMPJPNCY-UHFFFAOYSA-N","InChI=1S/C13H26N2O/c1-12-6-2-4-8-14(12)11-15-9-5-3-7-13(15)10-16/h12-13,16H,2-11H2,1H3","OCC1CCCCN1CN1CCCCC1C","AANMPSXMPJPNCY-UHFFFAOYSA-N","InChI=1S/C13H26N2O/c1-12-6-2-4-8-14(12)11-15-9-5-3-7-13(15)10-16/h12-13,16H,2-11H2,1H3","OCC1CCCCN1CN1CCCCC1C","C13H26N2O1",1.569,0,226.204513472,227.211789924,249.193734552,244.23833903,225.19723702,285.218366388]
["BTM246",null,null,"AANOVSRYKFYYIG-UHFFFAOYSA-N","InChI=1S/C12H6Cl4O/c13-6-4-7(12(16)9(15)5-6)11-8(14)2-1-3-10(11)17/h1-5,17H","Clc1cc(Cl)c(c(c1)c1c(O)cccc1Cl)Cl","BTMR1045;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP3A4;CYP2A6;CYP2B6;CYP2E1",109068,"2,2',3,5-Tetrachlorobiphenyl","70362-46-8","NRBNBYFPJCCKTO-UHFFFAOYSA-N","AANOVSRYKFYYIG-UHFFFAOYSA-N","InChI=1S/C12H6Cl4O/c13-6-4-7(12(16)9(15)5-6)11-8(14)2-1-3-10(11)17/h1-5,17H","Clc1cc(Cl)c(c(c1)c1c(O)cccc1Cl)Cl","AANOVSRYKFYYIG-UHFFFAOYSA-N","InChI=1S/C12H6Cl4O/c13-6-4-7(12(16)9(15)5-6)11-8(14)2-1-3-10(11)17/h1-5,17H","Clc1cc(Cl)c(c(c1)c1c(O)cccc1Cl)Cl","C12H6Cl4O1",6.04399999999999,0,305.917275652,306.924552104,328.906496732,323.95110121,304.9099992,364.931128567999]
["BTM247",null,null,"AANPCHYAUXXACV-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-2-7-14(12-13-8-4-3-5-9-13)15-10-6-11-16(18(20)21)17(15)19(22)23/h2-6,8-11,14H,1,7,12H2,(H,20,21)(H,22,23)","C=CCC(c1cccc(c1C(=O)O)C(=O)O)Cc1ccccc1","BTMR1190","Terminal desaturation","CYP2C9;CYP3A4",126531,"Benzylbutylphthalate","85-68-7","QUFRKTRWKWVLDQ-UHFFFAOYSA-N","AANPCHYAUXXACV-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-2-7-14(12-13-8-4-3-5-9-13)15-10-6-11-16(18(20)21)17(15)19(22)23/h2-6,8-11,14H,1,7,12H2,(H,20,21)(H,22,23)","C=CCC(c1cccc(c1C(=O)O)C(=O)O)Cc1ccccc1","AANPCHYAUXXACV-UHFFFAOYSA-N","InChI=1S/C19H18O4/c1-2-7-14(12-13-8-4-3-5-9-13)15-10-6-11-16(18(20)21)17(15)19(22)23/h2-6,8-11,14H,1,7,12H2,(H,20,21)(H,22,23)","C=CCC(c1cccc(c1C(=O)O)C(=O)O)Cc1ccccc1","C19H18O4",4.874,0,310.120509056,311.127785508,333.109730136,328.154334614,309.113232604,369.134361972]
["BTM248",null,null,"AANPSJOIJNEQCZ-UHFFFAOYSA-N","InChI=1S/C9H10Cl2O/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,9,12H,5H2,1H3","ClCc1ccc(c(c1)C)C(Cl)O","BTMR1077;BTMR1079","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Hydroxylation of carbon adjacent to halogen","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2E1",40917,"3,6-Bis(chloromethyl)toluene","2387-18-0","AUZOUQPAAITHQE-UHFFFAOYSA-N","AANPSJOIJNEQCZ-UHFFFAOYSA-N","InChI=1S/C9H10Cl2O/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,9,12H,5H2,1H3","ClCc1ccc(c(c1)C)C(Cl)O","AANPSJOIJNEQCZ-UHFFFAOYSA-N","InChI=1S/C9H10Cl2O/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,9,12H,5H2,1H3","ClCc1ccc(c(c1)C)C(Cl)O","C9H10Cl2O1",2.621,0,204.01087036,205.018146812,227.00009144,222.044695918,203.003593908,263.024723276]
["BTM249",null,null,"AANQYZHTFXZZLM-QVIHXGFCSA-N","InChI=1S/C23H25ClN6O2S/c1-3-4-6-15(7-5-12-25)27-16-8-10-18(20(13-16)26-14(2)31)29-30-23-28-19-11-9-17(24)21(32)22(19)33-23/h8-11,13,15,27,32H,3-7H2,1-2H3,(H,26,31)/b30-29+","CCCCC(Nc1ccc(c(c1)N=C(O)C)/N=N/c1nc2c(s1)c(O)c(cc2)Cl)CCC#N","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",116257,"N-[2-[(6-chlorobenzothiazol-2-yl)azo]-5-[(2-cyanoethyl)pentylamino]phenyl]acetamide","76213-94-0","DROPQHKTEMRASZ-UHFFFAOYSA-N","AANQYZHTFXZZLM-QVIHXGFCSA-N","InChI=1S/C23H25ClN6O2S/c1-3-4-6-15(7-5-12-25)27-16-8-10-18(20(13-16)26-14(2)31)29-30-23-28-19-11-9-17(24)21(32)22(19)33-23/h8-11,13,15,27,32H,3-7H2,1-2H3,(H,26,31)/b30-29+","CCCCC(Nc1ccc(c(c1)N=C(O)C)/N=N/c1nc2c(s1)c(O)c(cc2)Cl)CCC#N","AANQYZHTFXZZLM-UHFFFAOYSA-N","InChI=1S/C23H25ClN6O2S/c1-3-4-6-15(7-5-12-25)27-16-8-10-18(20(13-16)26-14(2)31)29-30-23-28-19-11-9-17(24)21(32)22(19)33-23/h8-11,13,15,27,32H,3-7H2,1-2H3,(H,26,31)","CCCCC(Nc1ccc(c(c1)N=C(O)C)N=Nc1nc2c(s1)c(O)c(cc2)Cl)CCC#N","C23H25Cl1N6O2S1",5.435,0,484.14482254,485.152098992,507.13404362,502.178648098,483.137546088,543.158675456]
["BTM250",null,null,"AANRVFHYZUBSFS-UHFFFAOYSA-N","InChI=1S/C17H24O4/c1-10(2)8-12-6-7-13(9-14(12)18)17(5)15(21-17)16(19)20-11(3)4/h6-7,9-11,15,18H,8H2,1-5H3","CC(OC(=O)C1OC1(C)c1ccc(c(c1)O)CC(C)C)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP3A4",77492,"Isopropyl 3-methyl-3-(p-isobutylphenyl)oxirane-2-carboxylate","53500-83-7","CVDNLNHDGFLFBI-UHFFFAOYSA-N","AANRVFHYZUBSFS-UHFFFAOYSA-N","InChI=1S/C17H24O4/c1-10(2)8-12-6-7-13(9-14(12)18)17(5)15(21-17)16(19)20-11(3)4/h6-7,9-11,15,18H,8H2,1-5H3","CC(OC(=O)C1OC1(C)c1ccc(c(c1)O)CC(C)C)C","AANRVFHYZUBSFS-UHFFFAOYSA-N","InChI=1S/C17H24O4/c1-10(2)8-12-6-7-13(9-14(12)18)17(5)15(21-17)16(19)20-11(3)4/h6-7,9-11,15,18H,8H2,1-5H3","CC(OC(=O)C1OC1(C)c1ccc(c(c1)O)CC(C)C)C","C17H24O4",3.783,0,292.167459248,293.1747357,315.156680328,310.201284806,291.160182796,351.181312163999]
["BTM251",null,null,"AANSANRGJJNLSX-UHFFFAOYSA-N","InChI=1S/C41H53N3O9/c1-28(45)13-11-9-7-5-6-8-10-12-14-30-15-20-33(21-16-30)44(29(2)46)36(41(50)51)26-39(48)42-32-19-24-38(53-4)35(25-32)43-40(49)27-37(47)31-17-22-34(52-3)23-18-31/h15-25,28,36,45H,5-14,26-27H2,1-4H3,(H,42,48)(H,43,49)(H,50,51)","COc1ccc(cc1)C(=O)CC(=Nc1cc(ccc1OC)N=C(CC(N(c1ccc(cc1)CCCCCCCCCCC(O)C)C(=O)C)C(=O)O)O)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP3A4",28835,"2-[acetyl(4-dodecylphenyl)amino]-4-[[4-methoxy-3-[[3-(4-methoxyphenyl)-1,3-dioxopropyl]amino]phenyl]amino]-4-oxobutyric acid","17304-65-3","JNRIODYOJBONQO-UHFFFAOYSA-N","AANSANRGJJNLSX-UHFFFAOYSA-N","InChI=1S/C41H53N3O9/c1-28(45)13-11-9-7-5-6-8-10-12-14-30-15-20-33(21-16-30)44(29(2)46)36(41(50)51)26-39(48)42-32-19-24-38(53-4)35(25-32)43-40(49)27-37(47)31-17-22-34(52-3)23-18-31/h15-25,28,36,45H,5-14,26-27H2,1-4H3,(H,42,48)(H,43,49)(H,50,51)","COc1ccc(cc1)C(=O)CC(=Nc1cc(ccc1OC)N=C(CC(N(c1ccc(cc1)CCCCCCCCCCC(O)C)C(=O)C)C(=O)O)O)O","AANSANRGJJNLSX-UHFFFAOYSA-N","InChI=1S/C41H53N3O9/c1-28(45)13-11-9-7-5-6-8-10-12-14-30-15-20-33(21-16-30)44(29(2)46)36(41(50)51)26-39(48)42-32-19-24-38(53-4)35(25-32)43-40(49)27-37(47)31-17-22-34(52-3)23-18-31/h15-25,28,36,45H,5-14,26-27H2,1-4H3,(H,42,48)(H,43,49)(H,50,51)","COc1ccc(cc1)C(=O)CC(=Nc1cc(ccc1OC)N=C(CC(N(c1ccc(cc1)CCCCCCCCCCC(O)C)C(=O)C)C(=O)O)O)O","C41H53N3O9",7.38399999999999,0,731.378180306,732.385456758,754.367401386,749.412005864,730.370903854,790.392033222]
["BTM252",null,null,"AANTWMDDHCHTEA-UHFFFAOYSA-N","InChI=1S/C14H22O2/c1-7(2)11-9(5)10(6)12(8(3)4)14(16)13(11)15/h7-8,15-16H,1-6H3","CC(c1c(C)c(C)c(c(c1O)O)C(C)C)C","BTMR1045;BTMR1047;BTMR1037","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon para to electron donating group;O-Hydroxylation of phenol","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2E1",89000,"2,5-Diisopropyl-3,4-xylenol","60834-76-6","MEWKMHMKBLDOOH-UHFFFAOYSA-N","AANTWMDDHCHTEA-UHFFFAOYSA-N","InChI=1S/C14H22O2/c1-7(2)11-9(5)10(6)12(8(3)4)14(16)13(11)15/h7-8,15-16H,1-6H3","CC(c1c(C)c(C)c(c(c1O)O)C(C)C)C","AANTWMDDHCHTEA-UHFFFAOYSA-N","InChI=1S/C14H22O2/c1-7(2)11-9(5)10(6)12(8(3)4)14(16)13(11)15/h7-8,15-16H,1-6H3","CC(c1c(C)c(C)c(c(c1O)O)C(C)C)C","C14H22O2",4.633,0,222.161979944,223.169256396,245.151201024,240.195805502,221.154703492,281.175832859999]
["BTM253",null,null,"AANVPOOUYIVTSH-UHFFFAOYSA-N","InChI=1S/C14H22N2O/c1-9-6-14(17)13(16)8-11(9)7-10-2-4-12(15)5-3-10/h6,8,10,12,17H,2-5,7,15-16H2,1H3","NC1CCC(CC1)Cc1cc(N)c(cc1C)O","BTMR1045;BTMR1046;BTMR1047","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group;Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C19;CYP2D6;CYP3A4",128289,"3-[(4-aminocyclohexyl)methyl]-p-toluidine","85586-59-0","PBSABHQUHBTWJP-UHFFFAOYSA-N","AANVPOOUYIVTSH-UHFFFAOYSA-N","InChI=1S/C14H22N2O/c1-9-6-14(17)13(16)8-11(9)7-10-2-4-12(15)5-3-10/h6,8,10,12,17H,2-5,7,15-16H2,1H3","NC1CCC(CC1)Cc1cc(N)c(cc1C)O","AANVPOOUYIVTSH-UHFFFAOYSA-N","InChI=1S/C14H22N2O/c1-9-6-14(17)13(16)8-11(9)7-10-2-4-12(15)5-3-10/h6,8,10,12,17H,2-5,7,15-16H2,1H3","NC1CCC(CC1)Cc1cc(N)c(cc1C)O","C14H22N2O1",2.85799999999999,0,234.173213344,235.180489796,257.162434424,252.207038902,233.165936892,293.18706626]
["BTM254",null,null,"AANWZKOVWOXVPO-UHFFFAOYSA-N","InChI=1S/C22H16O10/c23-15-3-1-9(5-12(15)20(27)28)18(10-2-4-16(24)13(6-10)21(29)30)11-7-14(22(31)32)19(26)17(25)8-11/h1-9,18,24-26H,(H,27,28)(H,29,30)(H,31,32)","OC(=O)C1=CC(C=CC1=O)C(c1cc(O)c(c(c1)C(=O)O)O)c1ccc(c(c1)C(=O)O)O","BTMR1037","O-Hydroxylation of phenol","CYP3A4",68110,"5,5'-(3-carboxy-4-oxocyclohexa-2,5-dienylidenemethylene)di(salicylic acid)","4431-00-9","YETAHXYTPZCNBG-UHFFFAOYSA-N","AANWZKOVWOXVPO-UHFFFAOYSA-N","InChI=1S/C22H16O10/c23-15-3-1-9(5-12(15)20(27)28)18(10-2-4-16(24)13(6-10)21(29)30)11-7-14(22(31)32)19(26)17(25)8-11/h1-9,18,24-26H,(H,27,28)(H,29,30)(H,31,32)","OC(=O)C1=CC(C=CC1=O)C(c1cc(O)c(c(c1)C(=O)O)O)c1ccc(c(c1)C(=O)O)O","AANWZKOVWOXVPO-UHFFFAOYSA-N","InChI=1S/C22H16O10/c23-15-3-1-9(5-12(15)20(27)28)18(10-2-4-16(24)13(6-10)21(29)30)11-7-14(22(31)32)19(26)17(25)8-11/h1-9,18,24-26H,(H,27,28)(H,29,30)(H,31,32)","OC(=O)C1=CC(C=CC1=O)C(c1cc(O)c(c(c1)C(=O)O)O)c1ccc(c(c1)C(=O)O)O","C22H16O10",3.19699999999999,0,440.074346712,441.081623164,463.063567792,458.10817227,439.06707026,499.088199628]
["BTM255","1-(2-chlorophenothiazin-10-yl)-3-dimethylaminopropan-2-ol",null,"AAOBFUBMMARQGD-UHFFFAOYSA-N","InChI=1S/C17H19ClN2OS/c1-19(2)10-13(21)11-20-14-5-3-4-6-16(14)22-17-8-7-12(18)9-15(17)20/h3-9,13,21H,10-11H2,1-2H3","CN(CC(CN1c2ccccc2Sc2c1cc(Cl)cc2)O)C","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP1A2;CYP2B6;CYP2C9;CYP2E1;CYP3A4",7501,"Potassium [2S-(2a,5a,6ß)]-3,3-dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate","113-98-4","ZPEIMTDSQAKGNT-UHFFFAOYSA-N","AAOBFUBMMARQGD-UHFFFAOYSA-N","InChI=1S/C17H19ClN2OS/c1-19(2)10-13(21)11-20-14-5-3-4-6-16(14)22-17-8-7-12(18)9-15(17)20/h3-9,13,21H,10-11H2,1-2H3","CN(CC(CN1c2ccccc2Sc2c1cc(Cl)cc2)O)C","AAOBFUBMMARQGD-UHFFFAOYSA-N","InChI=1S/C17H19ClN2OS/c1-19(2)10-13(21)11-20-14-5-3-4-6-16(14)22-17-8-7-12(18)9-15(17)20/h3-9,13,21H,10-11H2,1-2H3","CN(CC(CN1c2ccccc2Sc2c1cc(Cl)cc2)O)C","C17H19Cl1N2O1S1",3.89299999999999,0,334.090661688,335.09793814,357.079882768,352.124487246,333.083385236,393.104514603999]
["BTM256",null,null,"AAOCKPQEVCHRGG-UHFFFAOYSA-N","InChI=1S/C20H14Cl2N2O5/c21-11-5-1-3-7-13(11)23-15-9-10(19(26)27)17(18(25)16(15)20(28)29)24-14-8-4-2-6-12(14)22/h1-9,23-25H,(H,26,27)(H,28,29)","OC(=O)c1cc(Nc2ccccc2Cl)c(c(c1Nc1ccccc1Cl)O)C(=O)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9;CYP2C19;CYP3A4",2449,"2,5-Bis[o-chloroanilino]terephthalic acid","10291-27-7","LASWYZAZWDFPSC-UHFFFAOYSA-N","AAOCKPQEVCHRGG-UHFFFAOYSA-N","InChI=1S/C20H14Cl2N2O5/c21-11-5-1-3-7-13(11)23-15-9-10(19(26)27)17(18(25)16(15)20(28)29)24-14-8-4-2-6-12(14)22/h1-9,23-25H,(H,26,27)(H,28,29)","OC(=O)c1cc(Nc2ccccc2Cl)c(c(c1Nc1ccccc1Cl)O)C(=O)O","AAOCKPQEVCHRGG-UHFFFAOYSA-N","InChI=1S/C20H14Cl2N2O5/c21-11-5-1-3-7-13(11)23-15-9-10(19(26)27)17(18(25)16(15)20(28)29)24-14-8-4-2-6-12(14)22/h1-9,23-25H,(H,26,27)(H,28,29)","OC(=O)c1cc(Nc2ccccc2Cl)c(c(c1Nc1ccccc1Cl)O)C(=O)O","C20H14Cl2N2O5",6.23,0,432.027976988,433.03525344,455.017198068,450.061802546,431.020700536,491.041829904]
["BTM257",null,null,"AAOCUKDJVMGXDB-OCOZRVBESA-N","InChI=1S/C23H18N6O9S/c1-12-19(25-24-17-9-10-18(29(35)36)21(31)20(17)30)22(32)28(26-12)13-5-4-6-14(11-13)39(37,38)27-16-8-3-2-7-15(16)23(33)34/h2-11,17,19,27,31H,1H3,(H,33,34)/b25-24+","CC1=NN(C(=O)C1/N=N/C1C=CC(=C(C1=O)O)N(=O)=O)c1cccc(c1)S(=O)(=O)Nc1ccccc1C(=O)O","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4",88545,"Sodium 2-[[[3-[4,5-dihydro-4-[(2-hydroxy-4-nitrophenyl)azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]phenyl]sulphonyl]amino]benzoate","6054-90-6","ONUIZRISSKITSZ-UHFFFAOYSA-N","NTRYPZYQQVJZEG-OCOZRVBESA-N","InChI=1S/C23H18N6O9S/c1-12-19(25-24-17-9-10-18(29(35)36)21(31)20(17)30)22(32)28(26-12)13-5-4-6-14(11-13)39(37,38)27-16-8-3-2-7-15(16)23(33)34/h2-11,17-19,27H,1H3,(H,33,34)/b25-24+","[O-][N+](=O)C1C=CC(C(=O)C1=O)/N=N/C1C(=NN(C1=O)c1cccc(c1)S(=O)(=O)Nc1ccccc1C(=O)O)C","NTRYPZYQQVJZEG-UHFFFAOYSA-N","InChI=1S/C23H18N6O9S/c1-12-19(25-24-17-9-10-18(29(35)36)21(31)20(17)30)22(32)28(26-12)13-5-4-6-14(11-13)39(37,38)27-16-8-3-2-7-15(16)23(33)34/h2-11,17-19,27H,1H3,(H,33,34)","[O-][N+](=O)C1C=CC(C(=O)C1=O)N=NC1C(=NN(C1=O)c1cccc(c1)S(=O)(=O)Nc1ccccc1C(=O)O)C","C23H18N6O9S1",1.966,0,554.085596946,555.092873398,577.074818026,572.119422504,553.078320494,613.099449862]
["BTM258",null,null,"AAODRZOYXQPNHQ-UHFFFAOYSA-N","InChI=1S/C14H12N2O4/c17-11-6-2-1-5-10(11)14(20)16-15-8-9-4-3-7-12(18)13(9)19/h1-9,17-18H,(H,16,20)","OC1=CC=CC(C1=O)C=NN=C(c1ccccc1O)O","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4",54123,"Benzoic acid, 2-hydroxy-, [(2-hydroxyphenyl)methylene]hydrazide","3232-36-8","ZHEOICCYHHRQMX-UHFFFAOYSA-N","HAUYAIJGUSNUEU-UHFFFAOYSA-N","InChI=1S/C14H12N2O4/c17-11-6-2-1-5-10(11)14(20)16-15-8-9-4-3-7-12(18)13(9)19/h1-6,8-9,17H,7H2,(H,16,20)","O=C1CC=CC(C1=O)C=NN=C(c1ccccc1O)O","HAUYAIJGUSNUEU-UHFFFAOYSA-N","InChI=1S/C14H12N2O4/c17-11-6-2-1-5-10(11)14(20)16-15-8-9-4-3-7-12(18)13(9)19/h1-6,8-9,17H,7H2,(H,16,20)","O=C1CC=CC(C1=O)C=NN=C(c1ccccc1O)O","C14H12N2O4",2.577,0,272.079706884,273.086983336,295.068927964,290.113532442,271.072430432,331.0935598]
["BTM259",null,null,"AAOGOEPQXXXATB-UHFFFAOYSA-N","InChI=1S/C16H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-15(14(2)17)16(18)19/h14-15,17H,3-13H2,1-2H3,(H,18,19)","CCCCCCCCCCCCC(C(=O)O)C(O)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2E1",43830,"2-ethylmyristic acid","25354-93-2","STZGBQSXOHEXRA-UHFFFAOYSA-N","AAOGOEPQXXXATB-UHFFFAOYSA-N","InChI=1S/C16H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-15(14(2)17)16(18)19/h14-15,17H,3-13H2,1-2H3,(H,18,19)","CCCCCCCCCCCCC(C(=O)O)C(O)C","AAOGOEPQXXXATB-UHFFFAOYSA-N","InChI=1S/C16H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-15(14(2)17)16(18)19/h14-15,17H,3-13H2,1-2H3,(H,18,19)","CCCCCCCCCCCCC(C(=O)O)C(O)C","C16H32O3",6.05299999999999,0,272.235144884,273.242421336,295.224365964,290.268970442,271.227868432,331.2489978]
["BTM260",null,null,"AAOHECANDQRQDL-UHFFFAOYSA-N","InChI=1S/C8H11NO2/c1-5-6(4-10)2-3-7(11)8(5)9/h2-3,10-11H,4,9H2,1H3","OCc1ccc(c(c1C)N)O","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C19;CYP2D6;CYP2E1",102579,"Phenol, 2-amino-3,4-dimethyl-","68134-25-8","ISKXCVCGYJQVMQ-UHFFFAOYSA-N","AAOHECANDQRQDL-UHFFFAOYSA-N","InChI=1S/C8H11NO2/c1-5-6(4-10)2-3-7(11)8(5)9/h2-3,10-11H,4,9H2,1H3","OCc1ccc(c(c1C)N)O","AAOHECANDQRQDL-UHFFFAOYSA-N","InChI=1S/C8H11NO2/c1-5-6(4-10)2-3-7(11)8(5)9/h2-3,10-11H,4,9H2,1H3","OCc1ccc(c(c1C)N)O","C8H11N1O2",0.643,0,153.078978602,154.086255054,176.068199682,171.11280416,152.07170215,212.092831517999]
["BTM261",null,null,"AAOIEXXBQYIPRF-UHFFFAOYSA-N","InChI=1S/C13H12O4/c14-10-4-5-11-9(7-10)2-1-8(13(11)17)3-6-12(15)16/h1-2,4-5,7,14,17H,3,6H2,(H,15,16)","OC(=O)CCc1ccc2c(c1O)ccc(c2)O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9",80628,"Allenolic acid","553-39-9","NHGXZNWPADXVOA-UHFFFAOYSA-N","AAOIEXXBQYIPRF-UHFFFAOYSA-N","InChI=1S/C13H12O4/c14-10-4-5-11-9(7-10)2-1-8(13(11)17)3-6-12(15)16/h1-2,4-5,7,14,17H,3,6H2,(H,15,16)","OC(=O)CCc1ccc2c(c1O)ccc(c2)O","AAOIEXXBQYIPRF-UHFFFAOYSA-N","InChI=1S/C13H12O4/c14-10-4-5-11-9(7-10)2-1-8(13(11)17)3-6-12(15)16/h1-2,4-5,7,14,17H,3,6H2,(H,15,16)","OC(=O)CCc1ccc2c(c1O)ccc(c2)O","C13H12O4",2.072,0,232.073558864,233.080835316,255.062779944,250.107384422,231.066282412,291.087411779999]
["BTM262",null,null,"AAOIORLTQHTJSB-UHFFFAOYSA-N","InChI=1S/C10H9ClO3/c11-8-2-1-6(3-9(8)12)7-4-10(13)14-5-7/h1-3,7,12H,4-5H2","O=C1OCC(C1)c1ccc(c(c1)O)Cl","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP3A4",46301,"4-(p-chlorophenyl)dihydrofuran-2(3H)-one","26717-54-4","FJIIHITUMSUKIQ-UHFFFAOYSA-N","AAOIORLTQHTJSB-UHFFFAOYSA-N","InChI=1S/C10H9ClO3/c11-8-2-1-6(3-9(8)12)7-4-10(13)14-5-7/h1-3,7,12H,4-5H2","O=C1OCC(C1)c1ccc(c(c1)O)Cl","AAOIORLTQHTJSB-UHFFFAOYSA-N","InChI=1S/C10H9ClO3/c11-8-2-1-6(3-9(8)12)7-4-10(13)14-5-7/h1-3,7,12H,4-5H2","O=C1OCC(C1)c1ccc(c(c1)O)Cl","C10H9Cl1O3",1.815,0,212.024021858,213.03129831,235.013242938,230.057847416,211.016745406,271.037874774]
["BTM263","3-methylaminopropanal",null,"AAOIVJJZEDSKPA-UHFFFAOYSA-N","InChI=1S/C4H9NO/c1-5-3-2-4-6/h4-5H,2-3H2,1H3","CNCCC=O","BTMR1140;BTMR1145;BTMR1142","N-Dealkylation of acyclic secondary amine;N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine","CYP2B6;CYP2D6;CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2A6","143790;33732;69969;11692;51562;11689","N,N''-ethylenebis[N-methylpropane-1,3-diamine];2-Hydroxydesipramine;MONOMETACRINE;1,3-Propanediamine, N,N'-dimethyl-N-[3-(methylamino)propyl]-;Norclomipramine;1,3-Propanediamine, N,N'-dimethyl-N,N'-bis[3-(methylamino)propyl]-","999-22-4;1977-15-7;4757-49-7;123-70-6;303-48-0;123-67-1","DPOMNHXIZQXWGJ-UHFFFAOYSA-N;NVJBOLMRGMDGLD-UHFFFAOYSA-N;PGSOFANFWNSSRA-UHFFFAOYSA-N;PQYGBJHVVYREGU-UHFFFAOYSA-N;VPIXQGUBUKFLRF-UHFFFAOYSA-N;XRTKMBBIDHUQNP-UHFFFAOYSA-N","AAOIVJJZEDSKPA-UHFFFAOYSA-N","InChI=1S/C4H9NO/c1-5-3-2-4-6/h4-5H,2-3H2,1H3","CNCCC=O","AAOIVJJZEDSKPA-UHFFFAOYSA-N","InChI=1S/C4H9NO/c1-5-3-2-4-6/h4-5H,2-3H2,1H3","CNCCC=O","C4H9N1O1",-0.222,0,87.068413918,88.07569037,110.057634998,105.102239476,86.061137466,146.082266834]
["BTM264",null,null,"AAOJDLKQLVDCPQ-MLGMXDONSA-N","InChI=1S/C43H35ClN4O3/c1-23-21-34(45-47-41-29-11-7-5-9-27(29)13-16-36(41)49)25(3)19-32(23)39(31-15-18-38-43(51-38)40(31)44)33-20-26(4)35(22-24(33)2)46-48-42-30-12-8-6-10-28(30)14-17-37(42)50/h5-22,38-39,41-43H,1-4H3/b47-45+,48-46+","O=C1C=Cc2c(C1/N=N/c1cc(C)c(cc1C)C(c1cc(C)c(cc1C)/N=N/C1C(=O)C=Cc3c1cccc3)C1=C(Cl)C3C(C=C1)O3)cccc2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP3A4",99745,"2-Naphthalenol, 1,1'-[[(2-chlorophenyl)methylene]bis[(2,5-dimethyl-4,1-phenylene)azo]]bis-","6706-75-8","MCTCFAXGAXHOSH-UHFFFAOYSA-N","AAOJDLKQLVDCPQ-MLGMXDONSA-N","InChI=1S/C43H35ClN4O3/c1-23-21-34(45-47-41-29-11-7-5-9-27(29)13-16-36(41)49)25(3)19-32(23)39(31-15-18-38-43(51-38)40(31)44)33-20-26(4)35(22-24(33)2)46-48-42-30-12-8-6-10-28(30)14-17-37(42)50/h5-22,38-39,41-43H,1-4H3/b47-45+,48-46+","O=C1C=Cc2c(C1/N=N/c1cc(C)c(cc1C)C(c1cc(C)c(cc1C)/N=N/C1C(=O)C=Cc3c1cccc3)C1=C(Cl)C3C(C=C1)O3)cccc2","AAOJDLKQLVDCPQ-UHFFFAOYSA-N","InChI=1S/C43H35ClN4O3/c1-23-21-34(45-47-41-29-11-7-5-9-27(29)13-16-36(41)49)25(3)19-32(23)39(31-15-18-38-43(51-38)40(31)44)33-20-26(4)35(22-24(33)2)46-48-42-30-12-8-6-10-28(30)14-17-37(42)50/h5-22,38-39,41-43H,1-4H3","O=C1C=Cc2c(C1N=Nc1cc(C)c(cc1C)C(c1cc(C)c(cc1C)N=NC1C(=O)C=Cc3c1cccc3)C1=C(Cl)C3C(C=C1)O3)cccc2","C43H35Cl1N4O3",9.10399999999999,0,690.23976873,691.247045182,713.22898981,708.273594288,689.232492278,749.253621646]
["BTM265",null,null,"AAOLBDLORXTRNL-UHFFFAOYSA-N","InChI=1S/C42H65N11O13/c1-5-22(4)36-42(66)51-25(12-14-31(43)56)39(63)52-28(18-32(44)57)40(64)50-24(37(61)47-20-35(60)49-26(15-21(2)3)38(62)46-19-33(45)58)9-7-6-8-10-34(59)48-27(41(65)53-36)16-23-11-13-29(54)30(55)17-23/h11,13,17,21-22,24-28,36,54-55H,5-10,12,14-16,18-20H2,1-4H3,(H2,43,56)(H2,44,57)(H2,45,58)(H,46,62)(H,47,61)(H,48,59)(H,49,60)(H,50,64)(H,51,66)(H,52,63)(H,53,65)","CCC(C1N=C(O)C(N=C(O)CCCCCC(N=C(C(N=C(C(N=C1O)CCC(=N)O)O)CC(=N)O)O)C(=NCC(=NC(C(=NCC(=N)O)O)CC(C)C)O)O)Cc1ccc(c(c1)O)O)C","BTMR1037","O-Hydroxylation of phenol","CYP3A4",55846,"deaminodicarba-Gly-oxytocin","33605-67-3","YHKWDHMRGAMOKU-UHFFFAOYSA-N","AAOLBDLORXTRNL-UHFFFAOYSA-N","InChI=1S/C42H65N11O13/c1-5-22(4)36-42(66)51-25(12-14-31(43)56)39(63)52-28(18-32(44)57)40(64)50-24(37(61)47-20-35(60)49-26(15-21(2)3)38(62)46-19-33(45)58)9-7-6-8-10-34(59)48-27(41(65)53-36)16-23-11-13-29(54)30(55)17-23/h11,13,17,21-22,24-28,36,54-55H,5-10,12,14-16,18-20H2,1-4H3,(H2,43,56)(H2,44,57)(H2,45,58)(H,46,62)(H,47,61)(H,48,59)(H,49,60)(H,50,64)(H,51,66)(H,52,63)(H,53,65)","CCC(C1N=C(O)C(N=C(O)CCCCCC(N=C(C(N=C(C(N=C1O)CCC(=N)O)O)CC(=N)O)O)C(=NCC(=NC(C(=NCC(=N)O)O)CC(C)C)O)O)Cc1ccc(c(c1)O)O)C","AAOLBDLORXTRNL-UHFFFAOYSA-N","InChI=1S/C42H65N11O13/c1-5-22(4)36-42(66)51-25(12-14-31(43)56)39(63)52-28(18-32(44)57)40(64)50-24(37(61)47-20-35(60)49-26(15-21(2)3)38(62)46-19-33(45)58)9-7-6-8-10-34(59)48-27(41(65)53-36)16-23-11-13-29(54)30(55)17-23/h11,13,17,21-22,24-28,36,54-55H,5-10,12,14-16,18-20H2,1-4H3,(H2,43,56)(H2,44,57)(H2,45,58)(H,46,62)(H,47,61)(H,48,59)(H,49,60)(H,50,64)(H,51,66)(H,52,63)(H,53,65)","CCC(C1N=C(O)C(N=C(O)CCCCCC(N=C(C(N=C(C(N=C1O)CCC(=N)O)O)CC(=N)O)O)C(=NCC(=NC(C(=NCC(=N)O)O)CC(C)C)O)O)Cc1ccc(c(c1)O)O)C","C42H65N11O13",1.77899999999999,0,931.47633125,932.483607702,954.46555233,949.510156808,930.469054798,990.490184166]
["BTM266",null,null,"AAOLCTBWRPXQAS-UHFFFAOYSA-N","InChI=1S/C10H21NO2S/c1-3-5-6-11(7-8-12)10(13)14-9-4-2/h12H,3-9H2,1-2H3","CCCCN(C(=O)SCCC)CCO","BTMR1061","Hydroxylation of terminal methyl","CYP2A6;CYP2B6;CYP2C9;CYP2D6;CYP2E1;CYP3A4",6724,"Pebulate","1114-71-2","SGEJQUSYQTVSIU-UHFFFAOYSA-N","AAOLCTBWRPXQAS-UHFFFAOYSA-N","InChI=1S/C10H21NO2S/c1-3-5-6-11(7-8-12)10(13)14-9-4-2/h12H,3-9H2,1-2H3","CCCCN(C(=O)SCCC)CCO","AAOLCTBWRPXQAS-UHFFFAOYSA-N","InChI=1S/C10H21NO2S/c1-3-5-6-11(7-8-12)10(13)14-9-4-2/h12H,3-9H2,1-2H3","CCCCN(C(=O)SCCC)CCO","C10H21N1O2S1",1.725,0,219.129299652,220.136576104,242.118520732,237.16312521,218.1220232,278.143152567999]
["BTM267",null,null,"AAOLSCNTNJBZQB-UHFFFAOYSA-N","InChI=1S/C29H33ClO11/c1-5-36-22-9-6-19(7-10-22)12-21-13-20(8-11-23(21)30)26-28(38-17(3)33)29(39-18(4)34)27(41-25(35)14-31)24(40-26)15-37-16(2)32/h6-11,13,24,26-29,31H,5,12,14-15H2,1-4H3","CCOc1ccc(cc1)Cc1cc(ccc1Cl)C1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)CO","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP2C8;CYP2C9;CYP3A4","69071;69070","(2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-(4-chloro-3-(4-ethoxybenzyl)phenyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate","461432-25-7","DKOQYKRDCDCNOR-UHFFFAOYSA-N","AAOLSCNTNJBZQB-UHFFFAOYSA-N","InChI=1S/C29H33ClO11/c1-5-36-22-9-6-19(7-10-22)12-21-13-20(8-11-23(21)30)26-28(38-17(3)33)29(39-18(4)34)27(41-25(35)14-31)24(40-26)15-37-16(2)32/h6-11,13,24,26-29,31H,5,12,14-15H2,1-4H3","CCOc1ccc(cc1)Cc1cc(ccc1Cl)C1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)CO","AAOLSCNTNJBZQB-UHFFFAOYSA-N","InChI=1S/C29H33ClO11/c1-5-36-22-9-6-19(7-10-22)12-21-13-20(8-11-23(21)30)26-28(38-17(3)33)29(39-18(4)34)27(41-25(35)14-31)24(40-26)15-37-16(2)32/h6-11,13,24,26-29,31H,5,12,14-15H2,1-4H3","CCOc1ccc(cc1)Cc1cc(ccc1Cl)C1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)CO","C29H33Cl1O11",3.573,0,592.171139586,593.178416038,615.160360666,610.204965144,591.163863134,651.184992502]
["BTM268",null,null,"AAOMHCIMLKKYSZ-LHOIWWHKSA-N","InChI=1S/C31H24N8O10S2/c32-21-14-22(33)26(39-36-23-10-9-20(50(43,44)45)13-27(23)51(46,47)48)15-25(21)38-35-19-7-3-17(4-8-19)16-1-5-18(6-2-16)34-37-24-11-12-28(40)31(30(41)42)29(24)49-31/h1-15,24,29H,32-33H2,(H,41,42)(H,43,44,45)(H,46,47,48)/b37-34?,38-35+,39-36+","OC(=O)C12OC2C(C=CC1=O)N=Nc1ccc(cc1)c1ccc(cc1)/N=N/c1cc(/N=N/c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)c(cc1N)N","BTMR0110","Epoxidation of alkene","CYP2C9;CYP3A4",96885,"C.I. DIRECT BROWN 79, TRISODIUM SALT","6483-77-8","CTUIPCGKGPRGBH-UHFFFAOYSA-N","AAOMHCIMLKKYSZ-LHOIWWHKSA-N","InChI=1S/C31H24N8O10S2/c32-21-14-22(33)26(39-36-23-10-9-20(50(43,44)45)13-27(23)51(46,47)48)15-25(21)38-35-19-7-3-17(4-8-19)16-1-5-18(6-2-16)34-37-24-11-12-28(40)31(30(41)42)29(24)49-31/h1-15,24,29H,32-33H2,(H,41,42)(H,43,44,45)(H,46,47,48)/b37-34?,38-35+,39-36+","OC(=O)C12OC2C(C=CC1=O)N=Nc1ccc(cc1)c1ccc(cc1)/N=N/c1cc(/N=N/c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)c(cc1N)N","AAOMHCIMLKKYSZ-UHFFFAOYSA-N","InChI=1S/C31H24N8O10S2/c32-21-14-22(33)26(39-36-23-10-9-20(50(43,44)45)13-27(23)51(46,47)48)15-25(21)38-35-19-7-3-17(4-8-19)16-1-5-18(6-2-16)34-37-24-11-12-28(40)31(30(41)42)29(24)49-31/h1-15,24,29H,32-33H2,(H,41,42)(H,43,44,45)(H,46,47,48)","OC(=O)C12OC2C(C=CC1=O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(N=Nc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)c(cc1N)N","C31H24N8O10S2",3.118,0,732.105680508,733.11295696,755.094901588,750.139506066,731.098404056,791.119533424]
["BTM269",null,null,"AAOMUXUXLHNFKK-UHFFFAOYSA-N","InChI=1S/C13H10N2O2/c1-8-12(6-10(7-14)13(17)15-8)9-2-4-11(16)5-3-9/h2-6,12,16H,1H3","N#CC1=CC(c2ccc(cc2)O)C(=NC1=O)C","BTMR0052;BTMR1132;BTMR1131","O-Dealkylation;O-Aryl dealkylation not adjacent to substituted carbon;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2C19;CYP2D6;CYP3A4;CYP2C8",2309,"saterinone","102669-89-6","CJSUFIRKFHUEHF-UHFFFAOYSA-N","AAOMUXUXLHNFKK-UHFFFAOYSA-N","InChI=1S/C13H10N2O2/c1-8-12(6-10(7-14)13(17)15-8)9-2-4-11(16)5-3-9/h2-6,12,16H,1H3","N#CC1=CC(c2ccc(cc2)O)C(=NC1=O)C","AAOMUXUXLHNFKK-UHFFFAOYSA-N","InChI=1S/C13H10N2O2/c1-8-12(6-10(7-14)13(17)15-8)9-2-4-11(16)5-3-9/h2-6,12,16H,1H3","N#CC1=CC(c2ccc(cc2)O)C(=NC1=O)C","C13H10N2O2",1.288,0,226.07422758,227.081504032,249.06344866,244.108053138,225.066951128,285.088080496]
["BTM270",null,null,"AAOMZIODGJQUHC-UHFFFAOYSA-N","InChI=1S/C19H21N3O/c23-17-6-7-18-19(12-17)22(14-20-18)16-8-10-21(11-9-16)13-15-4-2-1-3-5-15/h1-7,12,14,16,23H,8-11,13H2","Oc1ccc2c(c1)n(cn2)C1CCN(CC1)Cc1ccccc1","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",124616,"1-(1-(Phenylmethyl)-4-piperidinyl)-1H-benzimidazole","84176-75-0","KYMRBSIZQUQJLF-UHFFFAOYSA-N","AAOMZIODGJQUHC-UHFFFAOYSA-N","InChI=1S/C19H21N3O/c23-17-6-7-18-19(12-17)22(14-20-18)16-8-10-21(11-9-16)13-15-4-2-1-3-5-15/h1-7,12,14,16,23H,8-11,13H2","Oc1ccc2c(c1)n(cn2)C1CCN(CC1)Cc1ccccc1","AAOMZIODGJQUHC-UHFFFAOYSA-N","InChI=1S/C19H21N3O/c23-17-6-7-18-19(12-17)22(14-20-18)16-8-10-21(11-9-16)13-15-4-2-1-3-5-15/h1-7,12,14,16,23H,8-11,13H2","Oc1ccc2c(c1)n(cn2)C1CCN(CC1)Cc1ccccc1","C19H21N3O1",3.321,0,307.168462322,308.175738774,330.157683402,325.20228788,306.16118587,366.182315237999]
["BTM271",null,null,"AAONPINQUQBQPC-UHFFFAOYSA-N","InChI=1S/C7H3BrClFO2/c8-3-1-2(7(9)11)5-6(12-5)4(3)10/h1,5-6H","ClC(=O)C1=CC(=C(C2C1O2)F)Br","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",99852,"3-bromo-4-fluorobenzoyl chloride","672-75-3","HPHZOCIBMCWXCQ-UHFFFAOYSA-N","AAONPINQUQBQPC-UHFFFAOYSA-N","InChI=1S/C7H3BrClFO2/c8-3-1-2(7(9)11)5-6(12-5)4(3)10/h1,5-6H","ClC(=O)C1=CC(=C(C2C1O2)F)Br","AAONPINQUQBQPC-UHFFFAOYSA-N","InChI=1S/C7H3BrClFO2/c8-3-1-2(7(9)11)5-6(12-5)4(3)10/h1,5-6H","ClC(=O)C1=CC(=C(C2C1O2)F)Br","C7H3Br1Cl1F1O2",1.115,0,251.898898146,252.906174598,274.888119226,269.932723704,250.891621694,310.912751062]
["BTM272",null,null,"AAOOEXCKTNIVJM-UHFFFAOYSA-N","InChI=1S/C23H15NO4/c25-19-10-4-8-15-16-11-20(26)17(12-21(16)28-22(15)19)23(27)24-18-9-3-6-13-5-1-2-7-14(13)18/h1-12,25-26H,(H,24,27)","OC(=Nc1cccc2c1cccc2)c1cc2oc3c(c2cc1O)cccc3O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",68212,"3-Dibenzofurancarboxamide, 2-hydroxy-N-1-naphthalenyl-","4444-48-8","GGFCTWROTWQWED-UHFFFAOYSA-N","AAOOEXCKTNIVJM-UHFFFAOYSA-N","InChI=1S/C23H15NO4/c25-19-10-4-8-15-16-11-20(26)17(12-21(16)28-22(15)19)23(27)24-18-9-3-6-13-5-1-2-7-14(13)18/h1-12,25-26H,(H,24,27)","OC(=Nc1cccc2c1cccc2)c1cc2oc3c(c2cc1O)cccc3O","AAOOEXCKTNIVJM-UHFFFAOYSA-N","InChI=1S/C23H15NO4/c25-19-10-4-8-15-16-11-20(26)17(12-21(16)28-22(15)19)23(27)24-18-9-3-6-13-5-1-2-7-14(13)18/h1-12,25-26H,(H,24,27)","OC(=Nc1cccc2c1cccc2)c1cc2oc3c(c2cc1O)cccc3O","C23H15N1O4",5.309,0,369.10010797,370.107384422,392.08932905,387.133933528,368.092831518,428.113960886]
["BTM273",null,null,"AAOQRKVEFGSLOK-DVKHGKLYSA-N","InChI=1S/C29H22N8O12S2/c30-23-22-19(13-21(50(44,45)46)25(23)35-32-15-6-9-17(10-7-15)37(42)43)24(34-31-14-4-2-1-3-5-14)28(51(47,48)49)26(27(22)39)36-33-16-8-11-20(38)18(12-16)29(40)41/h1-13,27-28,31,39H,30H2,(H,40,41)(H,44,45,46)(H,47,48,49)/b33-16?,34-24?,35-32+,36-26-","OC(=O)C1=CC(=N/N=C\\2/C(O)c3c(C(=NNc4ccccc4)C2S(=O)(=O)O)cc(c(c3N)/N=N/c2ccc(cc2)N(=O)=O)S(=O)(=O)O)C=CC1=O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",101772,"Trisodium 5-[[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)azo]-3,6-disulphonato-2-naphthyl]azo]phenyl]azo]salicylate","67990-22-1","MMMJXEIZBHAVQA-UHFFFAOYSA-N","IYNJCNHKWAGDHA-AICMZLRHSA-N","InChI=1S/C29H22N8O12S2/c30-23-22-19(13-21(50(44,45)46)25(23)35-32-15-6-9-17(10-7-15)37(42)43)24(34-31-14-4-2-1-3-5-14)28(51(47,48)49)26(27(22)39)36-33-16-8-11-20(38)18(12-16)29(40)41/h1-13,24,27-28,39H,30H2,(H,40,41)(H,44,45,46)(H,47,48,49)/b33-16?,34-31+,35-32+,36-26-","OC(=O)C1=CC(=N/N=C\\2/C(O)c3c(C(C2S(=O)(=O)O)/N=N/c2ccccc2)cc(c(c3N)/N=N/c2ccc(cc2)[N+](=O)[O-])S(=O)(=O)O)C=CC1=O","IYNJCNHKWAGDHA-UHFFFAOYSA-N","InChI=1S/C29H22N8O12S2/c30-23-22-19(13-21(50(44,45)46)25(23)35-32-15-6-9-17(10-7-15)37(42)43)24(34-31-14-4-2-1-3-5-14)28(51(47,48)49)26(27(22)39)36-33-16-8-11-20(38)18(12-16)29(40)41/h1-13,24,27-28,39H,30H2,(H,40,41)(H,44,45,46)(H,47,48,49)","OC(=O)C1=CC(=NN=C2C(O)c3c(C(C2S(=O)(=O)O)N=Nc2ccccc2)cc(c(c3N)N=Nc2ccc(cc2)[N+](=O)[O-])S(=O)(=O)O)C=CC1=O","C29H22N8O12S2",1.52499999999999,0,738.079859684,739.087136136,761.069080764,756.113685242,737.072583232,797.0937126]
["BTM274",null,null,"AAORSHHBUNZKLK-UHFFFAOYSA-N","InChI=1S/C8H6Cl2O/c1-2-4-5(9)3-6(10)8-7(4)11-8/h2-3,7-8H,1H2","ClC1=C(C=C)C2C(C(=C1)Cl)O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2E1;CYP3A4",36327,"2,4-Dichlorostyrene","2123-27-5","OMNYXCUDBQKCMU-UHFFFAOYSA-N","AAORSHHBUNZKLK-UHFFFAOYSA-N","InChI=1S/C8H6Cl2O/c1-2-4-5(9)3-6(10)8-7(4)11-8/h2-3,7-8H,1H2","ClC1=C(C=C)C2C(C(=C1)Cl)O2","AAORSHHBUNZKLK-UHFFFAOYSA-N","InChI=1S/C8H6Cl2O/c1-2-4-5(9)3-6(10)8-7(4)11-8/h2-3,7-8H,1H2","ClC1=C(C=C)C2C(C(=C1)Cl)O2","C8H6Cl2O1",1.853,0,187.979570232,188.986846684,210.968791312,206.01339579,186.97229378,246.993423147999]
["BTM275",null,null,"AAOUHXHJGHSMBR-UHFFFAOYSA-N","InChI=1S/C12H14N2O/c15-11-7-13-6-10-5-9-3-1-2-4-12(9)14(10)8-11/h1-5,11,13,15H,6-8H2","OC1CNCc2n(C1)c1ccccc1c2","BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2",45570,"AZEPINDOLE","26304-61-0","FEJCIXJKPISCJV-UHFFFAOYSA-N","AAOUHXHJGHSMBR-UHFFFAOYSA-N","InChI=1S/C12H14N2O/c15-11-7-13-6-10-5-9-3-1-2-4-12(9)14(10)8-11/h1-5,11,13,15H,6-8H2","OC1CNCc2n(C1)c1ccccc1c2","AAOUHXHJGHSMBR-UHFFFAOYSA-N","InChI=1S/C12H14N2O/c15-11-7-13-6-10-5-9-3-1-2-4-12(9)14(10)8-11/h1-5,11,13,15H,6-8H2","OC1CNCc2n(C1)c1ccccc1c2","C12H14N2O1",2.572,0,202.110613088,203.11788954,225.099834168,220.144438646,201.103336636,261.124466004]
["BTM276",null,null,"AAOUSWVRLCQEPM-UHFFFAOYSA-N","InChI=1S/C16H15NO6/c1-23-16(22)10-4-2-8(6-11(10)15(20)21)14(19)9-3-5-13(18)12(17)7-9/h2-7,14,18-19H,17H2,1H3,(H,20,21)","COC(=O)c1ccc(cc1C(=O)O)C(c1ccc(c(c1)N)O)O","BTMR1045;BTMR1046;BTMR1047","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group;Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",40880,"Methyl hydrogen 4-[(3-aminophenyl)hydroxymethyl]phthalate","23843-86-9","SZMFFXCNDCWPND-UHFFFAOYSA-N","AAOUSWVRLCQEPM-UHFFFAOYSA-N","InChI=1S/C16H15NO6/c1-23-16(22)10-4-2-8(6-11(10)15(20)21)14(19)9-3-5-13(18)12(17)7-9/h2-7,14,18-19H,17H2,1H3,(H,20,21)","COC(=O)c1ccc(cc1C(=O)O)C(c1ccc(c(c1)N)O)O","AAOUSWVRLCQEPM-UHFFFAOYSA-N","InChI=1S/C16H15NO6/c1-23-16(22)10-4-2-8(6-11(10)15(20)21)14(19)9-3-5-13(18)12(17)7-9/h2-7,14,18-19H,17H2,1H3,(H,20,21)","COC(=O)c1ccc(cc1C(=O)O)C(c1ccc(c(c1)N)O)O","C16H15N1O6",1.543,0,317.08993721,318.097213662,340.07915829,335.123762768,316.082660758,376.103790126]
["BTM277",null,null,"AAOUYIKCBNQEHV-UHFFFAOYSA-N","InChI=1S/C37H77NO/c1-4-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32-35-38(3)36-33-30-27-24-21-18-15-16-19-22-25-28-31-34-37(39)5-2/h37,39H,4-36H2,1-3H3","CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC(CC)O)C","BTMR1072","Hydroxylation of antepenultimate aliphatic secondary carbon","CYP2E1",65110,"N-Methyl-N-octadecyl-1-octadecanamine","4088-22-6","VFLWKHBYVIUAMP-UHFFFAOYSA-N","AAOUYIKCBNQEHV-UHFFFAOYSA-N","InChI=1S/C37H77NO/c1-4-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32-35-38(3)36-33-30-27-24-21-18-15-16-19-22-25-28-31-34-37(39)5-2/h37,39H,4-36H2,1-3H3","CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC(CC)O)C","AAOUYIKCBNQEHV-UHFFFAOYSA-N","InChI=1S/C37H77NO/c1-4-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32-35-38(3)36-33-30-27-24-21-18-15-16-19-22-25-28-31-34-37(39)5-2/h37,39H,4-36H2,1-3H3","CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC(CC)O)C","C37H77N1O1",16.61,0,551.600516094,552.607792546,574.589737174,569.634341652,550.593239642,610.614369009999]
["BTM278",null,null,"AAOVBETWGJAZQR-VPHDGDOJSA-N","InChI=1S/C29H24N6O/c1-29(2)30-22-14-15-23(27-26(22)24(31-29)16-25-28(27)36-25)35-34-21-13-12-20(18-10-6-7-11-19(18)21)33-32-17-8-4-3-5-9-17/h3-16,25,28,30-31H,1-2H3/b33-32+,35-34+","CC1(C)NC2=CC3OC3c3c2c(N1)ccc3/N=N/c1ccc(c2c1cccc2)/N=N/c1ccccc1","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",66196,"Solvent Black 3","4197-25-5","YCUVUDODLRLVIC-UHFFFAOYSA-N","LGVYUVPGEMUELN-VPHDGDOJSA-N","InChI=1S/C29H24N6O/c1-29(2)30-22-14-15-23(27-26(22)24(31-29)16-25-28(27)36-25)35-34-21-13-12-20(18-10-6-7-11-19(18)21)33-32-17-8-4-3-5-9-17/h3-15,25,28,30H,16H2,1-2H3/b33-32+,35-34+","CC1(C)Nc2ccc(c3c2C(=N1)CC1C3O1)/N=N/c1ccc(c2c1cccc2)/N=N/c1ccccc1","LGVYUVPGEMUELN-UHFFFAOYSA-N","InChI=1S/C29H24N6O/c1-29(2)30-22-14-15-23(27-26(22)24(31-29)16-25-28(27)36-25)35-34-21-13-12-20(18-10-6-7-11-19(18)21)33-32-17-8-4-3-5-9-17/h3-15,25,28,30H,16H2,1-2H3","CC1(C)Nc2ccc(c3c2C(=N1)CC1C3O1)N=Nc1ccc(c2c1cccc2)N=Nc1ccccc1","C29H24N6O1",7.076,0,472.201159448,473.2084359,495.190380528,490.234985006,471.193882996,531.215012364]
["BTM279","9-phenylnonan-1-ol",null,"AAOYEEWVNUXGDK-UHFFFAOYSA-N","InChI=1S/C15H24O/c16-14-10-5-3-1-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13,16H,1-5,7,10-11,14H2","OCCCCCCCCCc1ccccc1","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2D6;CYP2E1;CYP3A4",5510,"1-Phenylnonane","1081-77-2","LIXVMPBOGDCSRM-UHFFFAOYSA-N","AAOYEEWVNUXGDK-UHFFFAOYSA-N","InChI=1S/C15H24O/c16-14-10-5-3-1-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13,16H,1-5,7,10-11,14H2","OCCCCCCCCCc1ccccc1","AAOYEEWVNUXGDK-UHFFFAOYSA-N","InChI=1S/C15H24O/c16-14-10-5-3-1-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13,16H,1-5,7,10-11,14H2","OCCCCCCCCCc1ccccc1","C15H24O1",5.14099999999999,0,220.182715388,221.18999184,243.171936468,238.216540946,219.175438936,279.196568304]
["BTM280",null,null,"AAOYUKWDMCDWQY-ULIFNZDWSA-N","InChI=1S/C30H29N3O10S/c1-16(34)42-12-13-44(37,38)24-7-5-6-19(28(24)41-4)32-33-27-25-17(8-10-23-29(25)43-23)14-21(35)26(27)30(36)31-20-15-18(39-2)9-11-22(20)40-3/h5-11,14-15,23,29,35H,12-13H2,1-4H3,(H,31,36)/b33-32+","COc1ccc(c(c1)N=C(c1c(O)cc2c(c1/N=N/c1cccc(c1OC)S(=O)(=O)CCOC(=O)C)C1OC1C=C2)O)OC","BTMR1027","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",119437,"2-[[[4-[2-[N-(2,5-dimethoxyphenyl)carbamoyl]-3-hydroxynaphthyl]azo]-2-methoxyphenyl]sulphonyl]ethyl acetate","79641-13-7","XIJKZYAADXAYLC-UHFFFAOYSA-N","AAOYUKWDMCDWQY-ULIFNZDWSA-N","InChI=1S/C30H29N3O10S/c1-16(34)42-12-13-44(37,38)24-7-5-6-19(28(24)41-4)32-33-27-25-17(8-10-23-29(25)43-23)14-21(35)26(27)30(36)31-20-15-18(39-2)9-11-22(20)40-3/h5-11,14-15,23,29,35H,12-13H2,1-4H3,(H,31,36)/b33-32+","COc1ccc(c(c1)N=C(c1c(O)cc2c(c1/N=N/c1cccc(c1OC)S(=O)(=O)CCOC(=O)C)C1OC1C=C2)O)OC","AAOYUKWDMCDWQY-UHFFFAOYSA-N","InChI=1S/C30H29N3O10S/c1-16(34)42-12-13-44(37,38)24-7-5-6-19(28(24)41-4)32-33-27-25-17(8-10-23-29(25)43-23)14-21(35)26(27)30(36)31-20-15-18(39-2)9-11-22(20)40-3/h5-11,14-15,23,29,35H,12-13H2,1-4H3,(H,31,36)","COc1ccc(c(c1)N=C(c1c(O)cc2c(c1N=Nc1cccc(c1OC)S(=O)(=O)CCOC(=O)C)C1OC1C=C2)O)OC","C30H29N3O10S1",4.662,0,623.157364888,624.16464134,646.146585968,641.191190446,622.150088436,682.171217804]
["BTM281",null,null,"AAOZGJQZYWNKIF-UHFFFAOYSA-N","InChI=1S/C7H7F2NO/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,7,11H,10H2","NC(c1ccc(c(c1)F)F)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C9;CYP2D6;CYP3A4",111879,"3,4-difluorobenzylamine","72235-53-1","PHLZUDXEBCQHKM-UHFFFAOYSA-N","AAOZGJQZYWNKIF-UHFFFAOYSA-N","InChI=1S/C7H7F2NO/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,7,11H,10H2","NC(c1ccc(c(c1)F)F)O","AAOZGJQZYWNKIF-UHFFFAOYSA-N","InChI=1S/C7H7F2NO/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,7,11H,10H2","NC(c1ccc(c(c1)F)F)O","C7H7F2N1O1",0.996999999999999,0,159.049570254,160.056846706,182.038791334,177.083395812,158.042293802,218.063423169999]
["BTM282",null,null,"AAPAHRKXDYILPX-UHFFFAOYSA-N","InChI=1S/C16H16FN3O2/c1-18-16-19-15(22)13-7-6-12(21)8-14(13)20(16)9-10-2-4-11(17)5-3-10/h2-8,16,18,21H,9H2,1H3,(H,19,22)","CNC1N=C(O)c2c(N1Cc1ccc(cc1)F)cc(cc2)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",124651,"1-[(4-fluorophenyl)methyl]-2,3-dihydro-2-(methylamino)quinazolin-4(1H)-one","84196-10-1","IBDIVVAMYPQHIJ-UHFFFAOYSA-N","AAPAHRKXDYILPX-UHFFFAOYSA-N","InChI=1S/C16H16FN3O2/c1-18-16-19-15(22)13-7-6-12(21)8-14(13)20(16)9-10-2-4-11(17)5-3-10/h2-8,16,18,21H,9H2,1H3,(H,19,22)","CNC1N=C(O)c2c(N1Cc1ccc(cc1)F)cc(cc2)O","AAPAHRKXDYILPX-UHFFFAOYSA-N","InChI=1S/C16H16FN3O2/c1-18-16-19-15(22)13-7-6-12(21)8-14(13)20(16)9-10-2-4-11(17)5-3-10/h2-8,16,18,21H,9H2,1H3,(H,19,22)","CNC1N=C(O)c2c(N1Cc1ccc(cc1)F)cc(cc2)O","C16H16F1N3O2",3.42,0,301.122654982,302.129931434,324.111876062,319.15648054,300.11537853,360.136507898]
["BTM283",null,null,"AAPAHTOIJNNFJU-UHFFFAOYSA-N","InChI=1S/C13H14N2O/c14-13-9-3-1-2-4-11(9)15-12-7-8(16)5-6-10(12)13/h5-7,16H,1-4H2,(H2,14,15)","Oc1ccc2c(c1)[nH]c1c(c2=N)CCCC1","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C9;CYP2C19;CYP3A4",27784,"1,2,3,4-tetrahydroacridin-9-amine monohydrochloride","1684-40-8","YLJREFDVOIBQDA-UHFFFAOYSA-N","AAPAHTOIJNNFJU-UHFFFAOYSA-N","InChI=1S/C13H14N2O/c14-13-9-3-1-2-4-11(9)15-12-7-8(16)5-6-10(12)13/h5-7,16H,1-4H2,(H2,14,15)","Oc1ccc2c(c1)[nH]c1c(c2=N)CCCC1","AAPAHTOIJNNFJU-UHFFFAOYSA-N","InChI=1S/C13H14N2O/c14-13-9-3-1-2-4-11(9)15-12-7-8(16)5-6-10(12)13/h5-7,16H,1-4H2,(H2,14,15)","Oc1ccc2c(c1)[nH]c1c(c2=N)CCCC1","C13H14N2O1",3.641,0,214.110613088,215.11788954,237.099834168,232.144438646,213.103336636,273.124466004]
["BTM284",null,null,"AAPAJILQWLKZQS-UHFFFAOYSA-N","InChI=1S/C12H20O3/c1-10(6-4-8-12(14)15)5-3-7-11(2)9-13/h6-7,13H,3-5,8-9H2,1-2H3,(H,14,15)","OCC(=CCCC(=CCCC(=O)O)C)C","BTMR1091","Allylic hydroxylation","CYP2C9",64732,"5,9-dimethyl-4,8-decadienoic acid","40518-76-1","HPOYZGTYWKRTPU-UHFFFAOYSA-N","AAPAJILQWLKZQS-UHFFFAOYSA-N","InChI=1S/C12H20O3/c1-10(6-4-8-12(14)15)5-3-7-11(2)9-13/h6-7,13H,3-5,8-9H2,1-2H3,(H,14,15)","OCC(=CCCC(=CCCC(=O)O)C)C","AAPAJILQWLKZQS-UHFFFAOYSA-N","InChI=1S/C12H20O3/c1-10(6-4-8-12(14)15)5-3-7-11(2)9-13/h6-7,13H,3-5,8-9H2,1-2H3,(H,14,15)","OCC(=CCCC(=CCCC(=O)O)C)C","C12H20O3",1.472,0,212.1412445,213.148520952,235.13046558,230.175070058,211.133968048,271.155097416]
["BTM285",null,null,"AAPAVBBZJNLUOB-UHFFFAOYSA-N","InChI=1S/C11H12I3NO3/c1-2-11(18,10(16)17)4-5-6(12)3-7(13)9(15)8(5)14/h3,18H,2,4,15H2,1H3,(H,16,17)","CCC(C(=O)O)(Cc1c(I)cc(c(c1I)N)I)O","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP2C8;CYP2C9;CYP2C19;CYP3A4",42827,"Sodium 2-(3-amino-2,4,6-triiodobenzyl)butyrate","2497-78-1","OIRFJRBSRORBCM-UHFFFAOYSA-N","AAPAVBBZJNLUOB-UHFFFAOYSA-N","InChI=1S/C11H12I3NO3/c1-2-11(18,10(16)17)4-5-6(12)3-7(13)9(15)8(5)14/h3,18H,2,4,15H2,1H3,(H,16,17)","CCC(C(=O)O)(Cc1c(I)cc(c(c1I)N)I)O","AAPAVBBZJNLUOB-UHFFFAOYSA-N","InChI=1S/C11H12I3NO3/c1-2-11(18,10(16)17)4-5-6(12)3-7(13)9(15)8(5)14/h3,18H,2,4,15H2,1H3,(H,16,17)","CCC(C(=O)O)(Cc1c(I)cc(c(c1I)N)I)O","C11H12I3N1O3",3.709,0,586.795137254,587.802413706,609.784358334,604.828962812,585.787860802,645.80899017]
["BTM286",null,null,"AAPCBVLVOSVAGQ-UHFFFAOYSA-N","InChI=1S/C16H13F2NO5S/c1-25(21,22)19-11-4-7-2-3-12(20)8(7)5-13(11)23-14-9(17)6-10(18)15-16(14)24-15/h4-6,15-16,19H,2-3H2,1H3","FC1=CC(=C(C2C1O2)Oc1cc2C(=O)CCc2cc1NS(=O)(=O)C)F","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",121029,"flosulide","80937-31-1","CXJONBHNIJFARE-UHFFFAOYSA-N","AAPCBVLVOSVAGQ-UHFFFAOYSA-N","InChI=1S/C16H13F2NO5S/c1-25(21,22)19-11-4-7-2-3-12(20)8(7)5-13(11)23-14-9(17)6-10(18)15-16(14)24-15/h4-6,15-16,19H,2-3H2,1H3","FC1=CC(=C(C2C1O2)Oc1cc2C(=O)CCc2cc1NS(=O)(=O)C)F","AAPCBVLVOSVAGQ-UHFFFAOYSA-N","InChI=1S/C16H13F2NO5S/c1-25(21,22)19-11-4-7-2-3-12(20)8(7)5-13(11)23-14-9(17)6-10(18)15-16(14)24-15/h4-6,15-16,19H,2-3H2,1H3","FC1=CC(=C(C2C1O2)Oc1cc2C(=O)CCc2cc1NS(=O)(=O)C)F","C16H13F2N1O5S1",0.846,0,369.048249656,370.055526108,392.037470736,387.082075214,368.040973204,428.062102571999]
["BTM287",null,null,"AAPCRYDESDHARU-UHFFFAOYSA-N","InChI=1S/C34H42N2O6/c1-8-33(3,4)23-13-16-29(26(18-23)34(5,6)9-2)42-21-32(40)35-24-12-10-11-22(17-24)28(38)20-31(39)36-27-15-14-25(37)19-30(27)41-7/h10-19,37H,8-9,20-21H2,1-7H3,(H,35,40)(H,36,39)","CCC(c1cc(ccc1OCC(=Nc1cccc(c1)C(=O)CC(=Nc1ccc(cc1OC)O)O)O)C(CC)(C)C)(C)C","BTMR1047;BTMR1048;BTMR1036","Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of benzene on carbon para to strongly electron donating group;p-Hydroxylation of anilide","CYP2C8;CYP2D6;CYP3A4",77573,"Benzenepropanamide, 3-[[[2,4-bis(1,1-dimethylpropyl)phenoxy]acetyl]amino]-N-(2-methoxyphenyl)-.beta.-oxo-","5355-37-3","JFJMYNRTYJNQHB-UHFFFAOYSA-N","AAPCRYDESDHARU-UHFFFAOYSA-N","InChI=1S/C34H42N2O6/c1-8-33(3,4)23-13-16-29(26(18-23)34(5,6)9-2)42-21-32(40)35-24-12-10-11-22(17-24)28(38)20-31(39)36-27-15-14-25(37)19-30(27)41-7/h10-19,37H,8-9,20-21H2,1-7H3,(H,35,40)(H,36,39)","CCC(c1cc(ccc1OCC(=Nc1cccc(c1)C(=O)CC(=Nc1ccc(cc1OC)O)O)O)C(CC)(C)C)(C)C","AAPCRYDESDHARU-UHFFFAOYSA-N","InChI=1S/C34H42N2O6/c1-8-33(3,4)23-13-16-29(26(18-23)34(5,6)9-2)42-21-32(40)35-24-12-10-11-22(17-24)28(38)20-31(39)36-27-15-14-25(37)19-30(27)41-7/h10-19,37H,8-9,20-21H2,1-7H3,(H,35,40)(H,36,39)","CCC(c1cc(ccc1OCC(=Nc1cccc(c1)C(=O)CC(=Nc1ccc(cc1OC)O)O)O)C(CC)(C)C)(C)C","C34H42N2O6",7.78299999999999,0,574.304287084,575.311563536,597.293508164,592.338112642,573.297010632,633.31814]
["BTM288","3-methoxy-3,3-di(phenyl)propan-1-amine",null,"AAPCZJAWDPTWIO-UHFFFAOYSA-N","InChI=1S/C16H19NO/c1-18-16(12-13-17,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11H,12-13,17H2,1H3","NCCC(c1ccccc1)(c1ccccc1)OC","BTMR1140","N-Dealkylation of acyclic secondary amine","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4","19024;76068","1,1-diphenyl-1-methoxy-3-benzylaminopropane;ALIMADOL","14089-87-3;52742-40-2","DAHOFCRMBFZKDA-UHFFFAOYSA-N;QFSWEWNANAHUNE-UHFFFAOYSA-N","AAPCZJAWDPTWIO-UHFFFAOYSA-N","InChI=1S/C16H19NO/c1-18-16(12-13-17,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11H,12-13,17H2,1H3","NCCC(c1ccccc1)(c1ccccc1)OC","AAPCZJAWDPTWIO-UHFFFAOYSA-N","InChI=1S/C16H19NO/c1-18-16(12-13-17,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11H,12-13,17H2,1H3","NCCC(c1ccccc1)(c1ccccc1)OC","C16H19N1O1",2.978,0,241.146664238,242.15394069,264.135885318,259.180489796,240.139387786,300.160517154]
["BTM289","2-hydroxy-2-(4-phenylphenyl)butanoic acid",null,"AAPDFGQKQCGQRN-UHFFFAOYSA-N","InChI=1S/C16H16O3/c1-2-16(19,15(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,19H,2H2,1H3,(H,17,18)","CCC(c1ccc(cc1)c1ccccc1)(C(=O)O)O","BTMR1077;BTMR1054","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;alpha-Hydroxylation of carbonyl group","CYP2C8;CYP2C9;CYP2C19",34122,"butixirate","19992-80-4","IYEPZNKOJZOGJG-UHFFFAOYSA-N","AAPDFGQKQCGQRN-UHFFFAOYSA-N","InChI=1S/C16H16O3/c1-2-16(19,15(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,19H,2H2,1H3,(H,17,18)","CCC(c1ccc(cc1)c1ccccc1)(C(=O)O)O","AAPDFGQKQCGQRN-UHFFFAOYSA-N","InChI=1S/C16H16O3/c1-2-16(19,15(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,19H,2H2,1H3,(H,17,18)","CCC(c1ccc(cc1)c1ccccc1)(C(=O)O)O","C16H16O3",3.27,0,256.109944372,257.117220824,279.099165452,274.14376993,255.10266792,315.123797288]
["BTM290",null,null,"AAPDUNCOPYRIFX-UHFFFAOYSA-N","InChI=1S/C19H26O/c1-2-3-4-5-6-7-8-11-16-12-9-14-18-17(16)13-10-15-19(18)20/h9-10,12-15,20H,2-8,11H2,1H3","CCCCCCCCCc1cccc2c1cccc2O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",45808,"1-nonylnaphthalene","26438-26-6","AZLNHMGSTZDDIY-UHFFFAOYSA-N","AAPDUNCOPYRIFX-UHFFFAOYSA-N","InChI=1S/C19H26O/c1-2-3-4-5-6-7-8-11-16-12-9-14-18-17(16)13-10-15-19(18)20/h9-10,12-15,20H,2-8,11H2,1H3","CCCCCCCCCc1cccc2c1cccc2O","AAPDUNCOPYRIFX-UHFFFAOYSA-N","InChI=1S/C19H26O/c1-2-3-4-5-6-7-8-11-16-12-9-14-18-17(16)13-10-15-19(18)20/h9-10,12-15,20H,2-8,11H2,1H3","CCCCCCCCCc1cccc2c1cccc2O","C19H26O1",7.76599999999999,0,270.198365452,271.205641904,293.187586532,288.23219101,269.191089,329.212218368]
["BTM291",null,null,"AAPFBOUILPRWRN-UHFFFAOYSA-N","InChI=1S/C15H22O/c1-2-6-13-9-10-14(11-15(13)16)12-7-4-3-5-8-12/h3-5,7-8,13-16H,2,6,9-11H2,1H3","CCCC1CCC(CC1O)c1ccccc1","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",89735,"Benzene, (trans-4-propylcyclohexyl)-","61203-94-9","PWGUTKLGUISGAE-UHFFFAOYSA-N","AAPFBOUILPRWRN-UHFFFAOYSA-N","InChI=1S/C15H22O/c1-2-6-13-9-10-14(11-15(13)16)12-7-4-3-5-8-12/h3-5,7-8,13-16H,2,6,9-11H2,1H3","CCCC1CCC(CC1O)c1ccccc1","AAPFBOUILPRWRN-UHFFFAOYSA-N","InChI=1S/C15H22O/c1-2-6-13-9-10-14(11-15(13)16)12-7-4-3-5-8-12/h3-5,7-8,13-16H,2,6,9-11H2,1H3","CCCC1CCC(CC1O)c1ccccc1","C15H22O1",4.144,0,218.167065324,219.174341776,241.156286404,236.200890882,217.159788872,277.18091824]
["BTM292",null,null,"AAPIHKRDZVNIJF-UHFFFAOYSA-N","InChI=1S/C9H8Br2O3/c10-8(11)9(13)14-5-6-1-3-7(12)4-2-6/h1-4,8,12H,5H2","BrC(C(=O)OCc1ccc(cc1)O)Br","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP3A4;CYP2B6;CYP2C19;CYP2E1",96361,"Benzyl dibromoacetate","64503-07-7","QYFPTUAHIPBRJK-UHFFFAOYSA-N","AAPIHKRDZVNIJF-UHFFFAOYSA-N","InChI=1S/C9H8Br2O3/c10-8(11)9(13)14-5-6-1-3-7(12)4-2-6/h1-4,8,12H,5H2","BrC(C(=O)OCc1ccc(cc1)O)Br","AAPIHKRDZVNIJF-UHFFFAOYSA-N","InChI=1S/C9H8Br2O3/c10-8(11)9(13)14-5-6-1-3-7(12)4-2-6/h1-4,8,12H,5H2","BrC(C(=O)OCc1ccc(cc1)O)Br","C9H8Br2O3",2.872,0,321.884019916,322.891296368,344.873240996,339.917845474,320.876743464,380.897872831999]
["BTM293",null,null,"AAPJJHDQNVNAKT-UHFFFAOYSA-N","InChI=1S/C21H29ClN4O3/c22-16-6-3-8-18(19(16)27)25-13-11-24(12-14-25)9-4-10-26-20(28)15-5-1-2-7-17(15)23-21(26)29/h3,6,8,15,17,27H,1-2,4-5,7,9-14H2,(H,23,29)","O=C1C2CCCCC2N=C(N1CCCN1CCN(CC1)c1cccc(c1O)Cl)O","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",64733,"CLOPERIDONE","4052-13-5","FXZJKVODWNYPKK-UHFFFAOYSA-N","AAPJJHDQNVNAKT-UHFFFAOYSA-N","InChI=1S/C21H29ClN4O3/c22-16-6-3-8-18(19(16)27)25-13-11-24(12-14-25)9-4-10-26-20(28)15-5-1-2-7-17(15)23-21(26)29/h3,6,8,15,17,27H,1-2,4-5,7,9-14H2,(H,23,29)","O=C1C2CCCCC2N=C(N1CCCN1CCN(CC1)c1cccc(c1O)Cl)O","AAPJJHDQNVNAKT-UHFFFAOYSA-N","InChI=1S/C21H29ClN4O3/c22-16-6-3-8-18(19(16)27)25-13-11-24(12-14-25)9-4-10-26-20(28)15-5-1-2-7-17(15)23-21(26)29/h3,6,8,15,17,27H,1-2,4-5,7,9-14H2,(H,23,29)","O=C1C2CCCCC2N=C(N1CCCN1CCN(CC1)c1cccc(c1O)Cl)O","C21H29Cl1N4O3",3.16399999999999,0,420.192818538,421.20009499,443.182039618,438.226644096,419.185542086,479.206671453999]
["BTM294",null,null,"AAPLRTNXLUQYLI-UHFFFAOYSA-N","InChI=1S/C10H23NO/c1-10(12)8-6-4-5-7-9-11(2)3/h10,12H,4-9H2,1-3H3","CN(CCCCCCC(O)C)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2A6;CYP2B6;CYP2D6;CYP2E1;CYP3A4",57301,"trichloro(N,N-dimethyloctylamine)boron","34762-90-8","UQKAOOAFEFCDGT-UHFFFAOYSA-N","AAPLRTNXLUQYLI-UHFFFAOYSA-N","InChI=1S/C10H23NO/c1-10(12)8-6-4-5-7-9-11(2)3/h10,12H,4-9H2,1-3H3","CN(CCCCCCC(O)C)C","AAPLRTNXLUQYLI-UHFFFAOYSA-N","InChI=1S/C10H23NO/c1-10(12)8-6-4-5-7-9-11(2)3/h10,12H,4-9H2,1-3H3","CN(CCCCCCC(O)C)C","C10H23N1O1",1.815,0,173.177964366,174.185240818,196.167185446,191.211789924,172.170687914,232.191817282]
["BTM295",null,null,"AAPLUNDFLQTEHD-UHFFFAOYSA-N","InChI=1S/C14H18N2O2S/c1-2-3-8-15(9-10-17)11-16-14(18)12-6-4-5-7-13(12)19-16/h4-7,10H,2-3,8-9,11H2,1H3","CCCCN(Cn1sc2c(c1=O)cccc2)CC=O","BTMR0105","Oxidation of primary alcohol to aldehyde","CYP1A2;CYP3A4",126670,"2-[[butyl(2-hydroxyethyl)amino]methyl]-1,2-benzisothiazol-3(2H)-one","85030-11-1","BCPAKTYJFVPOQQ-UHFFFAOYSA-N","AAPLUNDFLQTEHD-UHFFFAOYSA-N","InChI=1S/C14H18N2O2S/c1-2-3-8-15(9-10-17)11-16-14(18)12-6-4-5-7-13(12)19-16/h4-7,10H,2-3,8-9,11H2,1H3","CCCCN(Cn1sc2c(c1=O)cccc2)CC=O","AAPLUNDFLQTEHD-UHFFFAOYSA-N","InChI=1S/C14H18N2O2S/c1-2-3-8-15(9-10-17)11-16-14(18)12-6-4-5-7-13(12)19-16/h4-7,10H,2-3,8-9,11H2,1H3","CCCCN(Cn1sc2c(c1=O)cccc2)CC=O","C14H18N2O2S1",2.951,0,278.108898566,279.116175018,301.098119646,296.142724124,277.101622114,337.122751481999]
["BTM296",null,null,"AAPLVSUBMDIUQC-UHFFFAOYSA-N","InChI=1S/C22H19N3O4S/c23-17-9-10-18(25-12-11-13-5-7-14(8-6-13)30(24,28)29)20-19(17)21(26)15-3-1-2-4-16(15)22(20)27/h1-10,25H,11-12,23H2,(H2,24,28,29)","Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NCCc1ccc(cc1)S(=O)(=O)N","BTMR1141;BTMR1140","N-Dealkylation of secondary arylalkylamine;N-Dealkylation of acyclic secondary amine","CYP1A2;CYP2D6;CYP3A4;CYP2C8;CYP2C9",75220,"4,4'-[(9,10-dihydro-9,10-dioxo-1,4-anthrylene)bis(iminoethylene)]bis(benzenesulphonamide)","52239-00-6","VZYINEVRCMIOTE-UHFFFAOYSA-N","AAPLVSUBMDIUQC-UHFFFAOYSA-N","InChI=1S/C22H19N3O4S/c23-17-9-10-18(25-12-11-13-5-7-14(8-6-13)30(24,28)29)20-19(17)21(26)15-3-1-2-4-16(15)22(20)27/h1-10,25H,11-12,23H2,(H2,24,28,29)","Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NCCc1ccc(cc1)S(=O)(=O)N","AAPLVSUBMDIUQC-UHFFFAOYSA-N","InChI=1S/C22H19N3O4S/c23-17-9-10-18(25-12-11-13-5-7-14(8-6-13)30(24,28)29)20-19(17)21(26)15-3-1-2-4-16(15)22(20)27/h1-10,25H,11-12,23H2,(H2,24,28,29)","Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NCCc1ccc(cc1)S(=O)(=O)N","C22H19N3O4S1",2.264,0,421.109626848,422.1169033,444.098847928,439.143452406,420.102350396,480.123479763999]
["BTM297",null,null,"AAPLWWCUZKOAEN-UHFFFAOYSA-N","InChI=1S/C18H21NO2/c19-13-9-11-14(12-10-13)21-18-8-4-2-6-16(18)15-5-1-3-7-17(15)20/h2,4,6,8-12,15,17,20H,1,3,5,7,19H2","Nc1ccc(cc1)Oc1ccccc1C1CCCCC1O","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",82758,"4-(2-Cyclohexylphenoxy)aniline","56705-79-4","PLVQWNLOOHOANK-UHFFFAOYSA-N","AAPLWWCUZKOAEN-UHFFFAOYSA-N","InChI=1S/C18H21NO2/c19-13-9-11-14(12-10-13)21-18-8-4-2-6-16(18)15-5-1-3-7-17(15)20/h2,4,6,8-12,15,17,20H,1,3,5,7,19H2","Nc1ccc(cc1)Oc1ccccc1C1CCCCC1O","AAPLWWCUZKOAEN-UHFFFAOYSA-N","InChI=1S/C18H21NO2/c19-13-9-11-14(12-10-13)21-18-8-4-2-6-16(18)15-5-1-3-7-17(15)20/h2,4,6,8-12,15,17,20H,1,3,5,7,19H2","Nc1ccc(cc1)Oc1ccccc1C1CCCCC1O","C18H21N1O2",3.373,0,283.157228922,284.164505374,306.146450002,301.19105448,282.14995247,342.171081837999]
["BTM298",null,null,"AAPMGIWLRUNXFG-UHFFFAOYSA-N","InChI=1S/C10H13BrOS/c11-10(5-1-2-6-10)9(12)8-4-3-7-13-8/h3-4,7,9,12H,1-2,5-6H2","OC(C1(Br)CCCC1)c1cccs1","BTMR1171","Reduction of ketone to alcohol","CYP2C9",139247,"(1-Bromocyclopentyl)-2-thienyl ketone","94139-04-5","ZUMUBEYQNBPOND-UHFFFAOYSA-N","AAPMGIWLRUNXFG-UHFFFAOYSA-N","InChI=1S/C10H13BrOS/c11-10(5-1-2-6-10)9(12)8-4-3-7-13-8/h3-4,7,9,12H,1-2,5-6H2","OC(C1(Br)CCCC1)c1cccs1","AAPMGIWLRUNXFG-UHFFFAOYSA-N","InChI=1S/C10H13BrOS/c11-10(5-1-2-6-10)9(12)8-4-3-7-13-8/h3-4,7,9,12H,1-2,5-6H2","OC(C1(Br)CCCC1)c1cccs1","C10H13Br1O1S1",2.547,0,259.987048666,260.994325118,282.976269746,278.020874224,258.979772214,319.000901581999]
["BTM299",null,null,"AAPNBQBHFOYRRP-KRPOFHJFSA-N","InChI=1S/C43H58N2O14/c1-12-45(13-2)30(47)19-55-28-18-26-37(51)32-31(28)33-39(24(7)36(32)50)59-43(10,40(33)52)56-17-16-27(54-11)21(4)38(57-25(8)46)23(6)35(49)22(5)34(48)20(3)14-15-29-42(9,58-29)41(53)44-26/h14-18,20-23,27,29,34-35,38,48-51H,12-13,19H2,1-11H3,(H,44,53)/b15-14?,17-16+","COC1/C=C/OC2(C)Oc3c(C2=O)c2c(OCC(=O)N(CC)CC)cc(c(c2c(c3C)O)O)N=C(C2(C(C=CC(C(C(C(C(C(C1C)OC(=O)C)C)O)C)O)C)O2)C)O","BTMR0110","Epoxidation of alkene","CYP3A4",47556,"rifamide","2750-76-7","VFYNXKZVOUXHDX-UHFFFAOYSA-N","AAPNBQBHFOYRRP-UHFFFAOYSA-N","InChI=1S/C43H58N2O14/c1-12-45(13-2)30(47)19-55-28-18-26-37(51)32-31(28)33-39(24(7)36(32)50)59-43(10,40(33)52)56-17-16-27(54-11)21(4)38(57-25(8)46)23(6)35(49)22(5)34(48)20(3)14-15-29-42(9,58-29)41(53)44-26/h14-18,20-23,27,29,34-35,38,48-51H,12-13,19H2,1-11H3,(H,44,53)","COC1C=COC2(C)Oc3c(C2=O)c2c(OCC(=O)N(CC)CC)cc(c(c2c(c3C)O)O)N=C(C2(C(C=CC(C(C(C(C(C(C1C)OC(=O)C)C)O)C)O)C)O2)C)O","AAPNBQBHFOYRRP-UHFFFAOYSA-N","InChI=1S/C43H58N2O14/c1-12-45(13-2)30(47)19-55-28-18-26-37(51)32-31(28)33-39(24(7)36(32)50)59-43(10,40(33)52)56-17-16-27(54-11)21(4)38(57-25(8)46)23(6)35(49)22(5)34(48)20(3)14-15-29-42(9,58-29)41(53)44-26/h14-18,20-23,27,29,34-35,38,48-51H,12-13,19H2,1-11H3,(H,44,53)","COC1C=COC2(C)Oc3c(C2=O)c2c(OCC(=O)N(CC)CC)cc(c(c2c(c3C)O)O)N=C(C2(C(C=CC(C(C(C(C(C(C1C)OC(=O)C)C)O)C)O)C)O2)C)O","C43H58N2O14",3.56699999999999,0,826.388804556,827.396081008,849.378025636,844.422630114,825.381528104,885.402657472]
["BTM300",null,null,"AAPOLCWXIKVDKQ-UHFFFAOYSA-N","InChI=1S/C10H10O4/c1-10(2)9(13)6-3-5(11)4-7(12)8(6)14-10/h3-4,11-12H,1-2H3","Oc1cc(O)c2c(c1)C(=O)C(O2)(C)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C9;CYP2C19",29947,"2,3-dihydro-2,2-dimethyl-3-oxo-7-benzofuranol","17781-16-7","XLZCZWCXCBPEJR-UHFFFAOYSA-N","AAPOLCWXIKVDKQ-UHFFFAOYSA-N","InChI=1S/C10H10O4/c1-10(2)9(13)6-3-5(11)4-7(12)8(6)14-10/h3-4,11-12H,1-2H3","Oc1cc(O)c2c(c1)C(=O)C(O2)(C)C","AAPOLCWXIKVDKQ-UHFFFAOYSA-N","InChI=1S/C10H10O4/c1-10(2)9(13)6-3-5(11)4-7(12)8(6)14-10/h3-4,11-12H,1-2H3","Oc1cc(O)c2c(c1)C(=O)C(O2)(C)C","C10H10O4",0.832,0,194.0579088,195.065185252,217.04712988,212.091734358,193.050632348,253.071761715999]
["BTM301",null,null,"AAPQJJZROGKAOS-IZRQRQPJSA-N","InChI=1S/C37H32N6O14S4/c1-17-10-28(42-40-21-12-24-23(32(14-21)59(48,49)50)6-5-7-31(24)58(45,46)47)19(3)8-26(17)38-37(44)39-27-9-20(4)29(11-18(27)2)43-41-22-13-25-33(60(51,52)53)16-30-36(57-30)35(25)34(15-22)61(54,55)56/h5-16,30,36H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-40+,43-41+","O=C(Nc1cc(C)c(cc1C)/N=N/c1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O)Nc1cc(C)c(cc1C)/N=N/c1cc2c(c(c1)S(=O)(=O)O)C1OC1C=C2S(=O)(=O)O","BTMR1027","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP3A4",95820,"Tetrasodium 3,3'-[carbonylbis[imino(2,5-dimethyl-4,1-phenylene)azo]]bisnaphthalene-1,5-disulphonate","6420-29-7","CCLISTUJVYUNSB-UHFFFAOYSA-N","AAPQJJZROGKAOS-IZRQRQPJSA-N","InChI=1S/C37H32N6O14S4/c1-17-10-28(42-40-21-12-24-23(32(14-21)59(48,49)50)6-5-7-31(24)58(45,46)47)19(3)8-26(17)38-37(44)39-27-9-20(4)29(11-18(27)2)43-41-22-13-25-33(60(51,52)53)16-30-36(57-30)35(25)34(15-22)61(54,55)56/h5-16,30,36H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-40+,43-41+","O=C(Nc1cc(C)c(cc1C)/N=N/c1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O)Nc1cc(C)c(cc1C)/N=N/c1cc2c(c(c1)S(=O)(=O)O)C1OC1C=C2S(=O)(=O)O","AAPQJJZROGKAOS-UHFFFAOYSA-N","InChI=1S/C37H32N6O14S4/c1-17-10-28(42-40-21-12-24-23(32(14-21)59(48,49)50)6-5-7-31(24)58(45,46)47)19(3)8-26(17)38-37(44)39-27-9-20(4)29(11-18(27)2)43-41-22-13-25-33(60(51,52)53)16-30-36(57-30)35(25)34(15-22)61(54,55)56/h5-16,30,36H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)","O=C(Nc1cc(C)c(cc1C)N=Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O)Nc1cc(C)c(cc1C)N=Nc1cc2c(c(c1)S(=O)(=O)O)C1OC1C=C2S(=O)(=O)O","C37H32N6O14S4",3.21299999999999,0,912.085932684,913.093209136,935.075153764,930.119758242,911.078656232,971.099785599999]
["BTM302",null,null,"AAPRIODCYZMJQS-UHFFFAOYSA-N","InChI=1S/C12H8Cl2FNO/c13-10-3-1-7(5-11(10)14)9-6-8(15)2-4-12(9)16-17/h1-6,16-17H","ONc1ccc(cc1c1ccc(c(c1)Cl)Cl)F","BTMR0042;BTMR1103","N-Hydroxylation of primary arylamine;N-Hydroxylation of aniline to hydroxylamine","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",130244,"3',4'-Dichloro-5-fluoro-[1,1'-biphenyl]-2-amine","877179-04-9","QUVGVAKQHNJQNN-UHFFFAOYSA-N","AAPRIODCYZMJQS-UHFFFAOYSA-N","InChI=1S/C12H8Cl2FNO/c13-10-3-1-7(5-11(10)14)9-6-8(15)2-4-12(9)16-17/h1-6,16-17H","ONc1ccc(cc1c1ccc(c(c1)Cl)Cl)F","AAPRIODCYZMJQS-UHFFFAOYSA-N","InChI=1S/C12H8Cl2FNO/c13-10-3-1-7(5-11(10)14)9-6-8(15)2-4-12(9)16-17/h1-6,16-17H","ONc1ccc(cc1c1ccc(c(c1)Cl)Cl)F","C12H8Cl2F1N1O1",4.68099999999999,0,270.996697506,272.003973958,293.985918586,289.030523064,269.989421054,330.010550421999]
["BTM303",null,null,"AAPSQFJBIYXIET-UHFFFAOYSA-N","InChI=1S/C50H75N13O13/c1-5-27(4)41(47(73)59-36(22-30-24-54-25-56-30)48(74)63-19-7-9-38(63)45(71)60-37(49(75)76)21-29-12-16-32(65)17-13-29)62-44(70)35(20-28-10-14-31(64)15-11-28)58-46(72)40(26(2)3)61-43(69)34(8-6-18-55-50(52)53)57-42(68)33(51)23-39(66)67/h10-17,26-27,30,33-38,40-41,54,56,64-65H,5-9,18-25,51H2,1-4H3,(H,57,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,70)(H,66,67)(H,75,76)(H4,52,53,55)","CCC(C(C(=NC(C(=O)N1CCCC1C(=NC(C(=O)O)Cc1ccc(cc1)O)O)CC1CNCN1)O)N=C(C(N=C(C(C(C)C)N=C(C(N=C(C(CC(=O)O)N)O)CCCNC(=N)N)O)O)Cc1ccc(cc1)O)O)C","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP3A4",68396,"ANGIOTENSIN II","4474-91-3","CZGUSIXMZVURDU-UHFFFAOYSA-N","AAPSQFJBIYXIET-UHFFFAOYSA-N","InChI=1S/C50H75N13O13/c1-5-27(4)41(47(73)59-36(22-30-24-54-25-56-30)48(74)63-19-7-9-38(63)45(71)60-37(49(75)76)21-29-12-16-32(65)17-13-29)62-44(70)35(20-28-10-14-31(64)15-11-28)58-46(72)40(26(2)3)61-43(69)34(8-6-18-55-50(52)53)57-42(68)33(51)23-39(66)67/h10-17,26-27,30,33-38,40-41,54,56,64-65H,5-9,18-25,51H2,1-4H3,(H,57,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,70)(H,66,67)(H,75,76)(H4,52,53,55)","CCC(C(C(=NC(C(=O)N1CCCC1C(=NC(C(=O)O)Cc1ccc(cc1)O)O)CC1CNCN1)O)N=C(C(N=C(C(C(C)C)N=C(C(N=C(C(CC(=O)O)N)O)CCCNC(=N)N)O)O)Cc1ccc(cc1)O)O)C","AAPSQFJBIYXIET-UHFFFAOYSA-N","InChI=1S/C50H75N13O13/c1-5-27(4)41(47(73)59-36(22-30-24-54-25-56-30)48(74)63-19-7-9-38(63)45(71)60-37(49(75)76)21-29-12-16-32(65)17-13-29)62-44(70)35(20-28-10-14-31(64)15-11-28)58-46(72)40(26(2)3)61-43(69)34(8-6-18-55-50(52)53)57-42(68)33(51)23-39(66)67/h10-17,26-27,30,33-38,40-41,54,56,64-65H,5-9,18-25,51H2,1-4H3,(H,57,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,70)(H,66,67)(H,75,76)(H4,52,53,55)","CCC(C(C(=NC(C(=O)N1CCCC1C(=NC(C(=O)O)Cc1ccc(cc1)O)O)CC1CNCN1)O)N=C(C(N=C(C(C(C)C)N=C(C(N=C(C(CC(=O)O)N)O)CCCNC(=N)N)O)O)Cc1ccc(cc1)O)O)C","C50H75N13O13",-1.53199999999999,0,1065.56072959,1066.568006042,1088.54995067,1083.594555148,1064.553453138,1124.574582506]
["BTM304","87695-43-0","87695-43-0","AAPVQEMYVNZIOO-UHFFFAOYSA-N","InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2","ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl","BTMR1124","S-Oxidation of organosulfurous compounds","CYP3A4","8041;55314;33591;33483;141600;55313","Endosulfan;Beta-endosulfan;Endosulfan (beta);Endosulfan I;Alpha-endosulfan","115-29-7;33213-65-9;19670-15-6;19595-59-6;959-98-8","RDYMFSUJUZBWLH-UHFFFAOYSA-N","AAPVQEMYVNZIOO-UHFFFAOYSA-N","InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2","ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl","AAPVQEMYVNZIOO-UHFFFAOYSA-N","InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2","ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl","C9H6Cl6O4S1",0.680999999999999,0,419.811795662,420.819072114,442.801016742,437.84562122,418.80451921,478.825648577999]
["BTM305",null,null,"AAPXGTCVSCPYIG-UHFFFAOYSA-N","InChI=1S/C51H40N6O24S6/c1-24-9-11-27(48(60)53-35-13-15-40(84(70,71)72)33-20-30(82(64,65)66)22-42(44(33)35)86(76,77)78)18-38(24)55-47(59)26-5-3-6-29(17-26)52-51(63)57-37-8-4-7-32(46(37)58)50(62)56-39-19-28(12-10-25(39)2)49(61)54-36-14-16-41(85(73,74)75)34-21-31(83(67,68)69)23-43(45(34)36)87(79,80)81/h3-23,58H,1-2H3,(H,53,60)(H,54,61)(H,55,59)(H,56,62)(H2,52,57,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)","OC(=Nc1cccc(c1)C(=Nc1cc(ccc1C)C(=Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O)Nc1cccc(c1O)C(=Nc1cc(ccc1C)C(=Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP2C8;CYP2C9;CYP3A4",13332,"Suramin Hexasodium","129-46-4","FIAFUQMPZJWCLV-UHFFFAOYSA-N","AAPXGTCVSCPYIG-UHFFFAOYSA-N","InChI=1S/C51H40N6O24S6/c1-24-9-11-27(48(60)53-35-13-15-40(84(70,71)72)33-20-30(82(64,65)66)22-42(44(33)35)86(76,77)78)18-38(24)55-47(59)26-5-3-6-29(17-26)52-51(63)57-37-8-4-7-32(46(37)58)50(62)56-39-19-28(12-10-25(39)2)49(61)54-36-14-16-41(85(73,74)75)34-21-31(83(67,68)69)23-43(45(34)36)87(79,80)81/h3-23,58H,1-2H3,(H,53,60)(H,54,61)(H,55,59)(H,56,62)(H2,52,57,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)","OC(=Nc1cccc(c1)C(=Nc1cc(ccc1C)C(=Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O)Nc1cccc(c1O)C(=Nc1cc(ccc1C)C(=Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O","AAPXGTCVSCPYIG-UHFFFAOYSA-N","InChI=1S/C51H40N6O24S6/c1-24-9-11-27(48(60)53-35-13-15-40(84(70,71)72)33-20-30(82(64,65)66)22-42(44(33)35)86(76,77)78)18-38(24)55-47(59)26-5-3-6-29(17-26)52-51(63)57-37-8-4-7-32(46(37)58)50(62)56-39-19-28(12-10-25(39)2)49(61)54-36-14-16-41(85(73,74)75)34-21-31(83(67,68)69)23-43(45(34)36)87(79,80)81/h3-23,58H,1-2H3,(H,53,60)(H,54,61)(H,55,59)(H,56,62)(H2,52,57,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)","OC(=Nc1cccc(c1)C(=Nc1cc(ccc1C)C(=Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O)Nc1cccc(c1O)C(=Nc1cc(ccc1C)C(=Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O","C51H40N6O24S6",3.13799999999999,0,1312.0418206,1313.049097052,1335.03104168,1330.075646158,1311.034544148,1371.05567351599]
["BTM306",null,null,"AAPXNHKZXXMXJU-UHFFFAOYSA-N","InChI=1S/C7H6Cl2O2/c8-4-1-6(9)5(3-10)7(11)2-4/h1-2,10-11H,3H2","OCc1c(O)cc(cc1Cl)Cl","BTMR1045;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2E1",29922,"2,4-Dichlorobenzyl alcohol","1777-82-8","DBHODFSFBXJZNY-UHFFFAOYSA-N","AAPXNHKZXXMXJU-UHFFFAOYSA-N","InChI=1S/C7H6Cl2O2/c8-4-1-6(9)5(3-10)7(11)2-4/h1-2,10-11H,3H2","OCc1c(O)cc(cc1Cl)Cl","AAPXNHKZXXMXJU-UHFFFAOYSA-N","InChI=1S/C7H6Cl2O2/c8-4-1-6(9)5(3-10)7(11)2-4/h1-2,10-11H,3H2","OCc1c(O)cc(cc1Cl)Cl","C7H6Cl2O2",2.478,0,191.974484852,192.981761304,214.963705932,210.00831041,190.9672084,250.988337768]
["BTM307",null,null,"AAQAZNXINURROP-NSCUHMNNSA-N","InChI=1S/C21H43NO4S/c1-22(19-21-27(24,25)26)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20-23/h2-3,23H,4-21H2,1H3,(H,24,25,26)/b3-2+","OCCCCCCCC/C=C/CCCCCCCCN(CCS(=O)(=O)O)C","BTMR1061","Hydroxylation of terminal methyl","CYP2D6;CYP3A4",113464,"sodium (Z)2-(methyl-9-octadecenylamino)ethanesulphonate","7346-80-7","JACPTQMMZGZAOL-UHFFFAOYSA-N","AAQAZNXINURROP-NSCUHMNNSA-N","InChI=1S/C21H43NO4S/c1-22(19-21-27(24,25)26)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20-23/h2-3,23H,4-21H2,1H3,(H,24,25,26)/b3-2+","OCCCCCCCC/C=C/CCCCCCCCN(CCS(=O)(=O)O)C","AAQAZNXINURROP-UHFFFAOYSA-N","InChI=1S/C21H43NO4S/c1-22(19-21-27(24,25)26)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20-23/h2-3,23H,4-21H2,1H3,(H,24,25,26)","OCCCCCCCCC=CCCCCCCCCN(CCS(=O)(=O)O)C","C21H43N1O4S1",5.98599999999999,0,405.291279596,406.298556048,428.280500676,423.325105154,404.284003144,464.305132512]
["BTM308",null,null,"AAQCACSWIWDRSG-UHFFFAOYSA-N","InChI=1S/C13H9Br2NO4/c14-6-1-2-10(11(18)3-6)16-13(20)8-4-7(17)5-9(15)12(8)19/h1-5,17-19H,(H,16,20)","Brc1ccc(c(c1)O)N=C(c1cc(O)cc(c1O)Br)O","BTMR1045;BTMR1046;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",129744,"Tribromsalan","87-10-5","JEVVCQCQQQAUTQ-UHFFFAOYSA-N","AAQCACSWIWDRSG-UHFFFAOYSA-N","InChI=1S/C13H9Br2NO4/c14-6-1-2-10(11(18)3-6)16-13(20)8-4-7(17)5-9(15)12(8)19/h1-5,17-19H,(H,16,20)","Brc1ccc(c(c1)O)N=C(c1cc(O)cc(c1O)Br)O","AAQCACSWIWDRSG-UHFFFAOYSA-N","InChI=1S/C13H9Br2NO4/c14-6-1-2-10(11(18)3-6)16-13(20)8-4-7(17)5-9(15)12(8)19/h1-5,17-19H,(H,16,20)","Brc1ccc(c(c1)O)N=C(c1cc(O)cc(c1O)Br)O","C13H9Br2N1O4",4.102,0,400.889833578,401.89711003,423.879054658,418.923659136,399.882557126,459.903686494]
["BTM309",null,null,"AAQCYKOUMCOJEE-XODNFHPESA-N","InChI=1S/C22H27N9O8S2/c1-10-26-29-30(27-10)6-11-8-41(36)18-14(25-16(32)13(28-37-5)12-7-40-21(23)24-12)17(33)31(18)15(11)19(34)38-9-39-20(35)22(2,3)4/h7,14,18H,6,8-9H2,1-5H3,(H2,23,24)(H,25,32)/b28-13+","CO/N=C(\\c1csc(=N)[nH]1)/C(=NC1C(=O)N2C1S(=O)CC(=C2C(=O)OCOC(=O)C(C)(C)C)Cn1nnc(n1)C)O","BTMR0057","S-Oxidation of dialkylthioether to sulfoxide","CYP3A4",122116,"Cefteram pivoxil ","82547-81-7","UIYAXIPXULMHAI-UHFFFAOYSA-N","AAQCYKOUMCOJEE-XODNFHPESA-N","InChI=1S/C22H27N9O8S2/c1-10-26-29-30(27-10)6-11-8-41(36)18-14(25-16(32)13(28-37-5)12-7-40-21(23)24-12)17(33)31(18)15(11)19(34)38-9-39-20(35)22(2,3)4/h7,14,18H,6,8-9H2,1-5H3,(H2,23,24)(H,25,32)/b28-13+","CO/N=C(\\c1csc(=N)[nH]1)/C(=NC1C(=O)N2C1S(=O)CC(=C2C(=O)OCOC(=O)C(C)(C)C)Cn1nnc(n1)C)O","AAQCYKOUMCOJEE-UHFFFAOYSA-N","InChI=1S/C22H27N9O8S2/c1-10-26-29-30(27-10)6-11-8-41(36)18-14(25-16(32)13(28-37-5)12-7-40-21(23)24-12)17(33)31(18)15(11)19(34)38-9-39-20(35)22(2,3)4/h7,14,18H,6,8-9H2,1-5H3,(H2,23,24)(H,25,32)","CON=C(c1csc(=N)[nH]1)C(=NC1C(=O)N2C1S(=O)CC(=C2C(=O)OCOC(=O)C(C)(C)C)Cn1nnc(n1)C)O","C22H27N9O8S2",0.32,0,609.142400374,610.149676826,632.131621454,627.176225932,608.135123922,668.15625329]
["BTM310",null,null,"AAQJFKFTPSGGOU-UHFFFAOYSA-N","InChI=1S/C23H12Cl2F2N2O6/c24-12-6-17-10(5-15(12)28-19-13(26)7-14(27)21(31)18(19)25)20(30)11(23(34)35)8-29(17)16-4-2-1-3-9(16)22(32)33/h1-8,28,31H,(H,32,33)(H,34,35)","Clc1cc2c(cc1Nc1c(F)cc(c(c1Cl)O)F)c(=O)c(cn2c1ccccc1C(=O)O)C(=O)O","BTMR1040;BTMR1041","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon para to halide group","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",129317,"AVE9423","862243-29-6","OEMJXSVJXPIFMA-UHFFFAOYSA-N","AAQJFKFTPSGGOU-UHFFFAOYSA-N","InChI=1S/C23H12Cl2F2N2O6/c24-12-6-17-10(5-15(12)28-19-13(26)7-14(27)21(31)18(19)25)20(30)11(23(34)35)8-29(17)16-4-2-1-3-9(16)22(32)33/h1-8,28,31H,(H,32,33)(H,34,35)","Clc1cc2c(cc1Nc1c(F)cc(c(c1Cl)O)F)c(=O)c(cn2c1ccccc1C(=O)O)C(=O)O","AAQJFKFTPSGGOU-UHFFFAOYSA-N","InChI=1S/C23H12Cl2F2N2O6/c24-12-6-17-10(5-15(12)28-19-13(26)7-14(27)21(31)18(19)25)20(30)11(23(34)35)8-29(17)16-4-2-1-3-9(16)22(32)33/h1-8,28,31H,(H,32,33)(H,34,35)","Clc1cc2c(cc1Nc1c(F)cc(c(c1Cl)O)F)c(=O)c(cn2c1ccccc1C(=O)O)C(=O)O","C23H12Cl2F2N2O6",6.949,0,520.004047944,521.011324396,542.993269024,538.037873502,518.996771492,579.017900859999]
["BTM311",null,null,"AAQKNAZMXSVZOH-UHFFFAOYSA-N","InChI=1S/C14H14ClNO/c15-12-8-7-11(14(17)10-12)4-3-6-13-5-1-2-9-16-13/h1-2,5,7-10,17H,3-4,6H2","Clc1ccc(c(c1)O)CCCc1ccccn1","BTMR1045;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2E1",138122,"2-[3-(4-Chlorophenyl)propyl]pyridine","94022-31-8","MAHVJLZBFMCXCD-UHFFFAOYSA-N","AAQKNAZMXSVZOH-UHFFFAOYSA-N","InChI=1S/C14H14ClNO/c15-12-8-7-11(14(17)10-12)4-3-6-13-5-1-2-9-16-13/h1-2,5,7-10,17H,3-4,6H2","Clc1ccc(c(c1)O)CCCc1ccccn1","AAQKNAZMXSVZOH-UHFFFAOYSA-N","InChI=1S/C14H14ClNO/c15-12-8-7-11(14(17)10-12)4-3-6-13-5-1-2-9-16-13/h1-2,5,7-10,17H,3-4,6H2","Clc1ccc(c(c1)O)CCCc1ccccn1","C14H14Cl1N1O1",3.357,0,247.076391788,248.08366824,270.065612868,265.110217346,246.069115336,306.090244704]
["BTM312",null,null,"AAQLHNNNLGLSAF-UHFFFAOYSA-N","InChI=1S/C13H20N3/c1-12(11-16-9-5-2-6-10-16)15-13-7-3-4-8-14-13/h3-4,7-9,12H,2,5-6,10-11H2,1H3,(H,14,15)/q+1","CC(Nc1ccccn1)C[N+]1=CCCCC1","BTMR1187","Formation of imminium ion from N-substituted piperidine","CYP2C19;CYP3A4",27152,"N-[1-methyl-2-(1-piperidyl)ethyl]pyridin-2-amine","16571-91-8","BWCQXHWVBUZKSP-UHFFFAOYSA-N","AAQLHNNNLGLSAF-UHFFFAOYSA-N","InChI=1S/C13H20N3/c1-12(11-16-9-5-2-6-10-16)15-13-7-3-4-8-14-13/h3-4,7-9,12H,2,5-6,10-11H2,1H3,(H,14,15)/q+1","CC(Nc1ccccn1)C[N+]1=CCCCC1","AAQLHNNNLGLSAF-UHFFFAOYSA-N","InChI=1S/C13H20N3/c1-12(11-16-9-5-2-6-10-16)15-13-7-3-4-8-14-13/h3-4,7-9,12H,2,5-6,10-11H2,1H3,(H,14,15)/q+1","CC(Nc1ccccn1)C[N+]1=CCCCC1","C13H20N3",2.226,1,218.16572267,219.172999122,241.15494375,236.199548228,217.158446218,277.179575586]
["BTM313",null,null,"AAQLNBKGRYZCIZ-UHFFFAOYSA-N","InChI=1S/C10H13NO3/c12-7-2-1-4-9-5-3-6-10(8-9)11(13)14/h3,5-6,8,12H,1-2,4,7H2","OCCCCc1cccc(c1)N(=O)=O","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",35475,"1-Butyl-3-nitrobenzene","20651-76-7","INMYTBBXRJWIOA-UHFFFAOYSA-N","AAQLNBKGRYZCIZ-UHFFFAOYSA-N","InChI=1S/C10H13NO3/c12-7-2-1-4-9-5-3-6-10(8-9)11(13)14/h3,5-6,8,12H,1-2,4,7H2","OCCCCc1cccc(c1)[N+](=O)[O-]","AAQLNBKGRYZCIZ-UHFFFAOYSA-N","InChI=1S/C10H13NO3/c12-7-2-1-4-9-5-3-6-10(8-9)11(13)14/h3,5-6,8,12H,1-2,4,7H2","OCCCCc1cccc(c1)[N+](=O)[O-]","C10H13N1O3",2.188,0,195.089543286,196.096819738,218.078764366,213.123368844,194.082266834,254.103396202]
["BTM314",null,null,"AAQPVODVFQJRFX-UHFFFAOYSA-N","InChI=1S/C13H18O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h2,8-11,14H,1,3-7H2","C=CCCCCCc1ccc(cc1)O","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",33939,"4-Heptylphenol","1987-50-4","KNDDEFBFJLKPFE-UHFFFAOYSA-N","AAQPVODVFQJRFX-UHFFFAOYSA-N","InChI=1S/C13H18O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h2,8-11,14H,1,3-7H2","C=CCCCCCc1ccc(cc1)O","AAQPVODVFQJRFX-UHFFFAOYSA-N","InChI=1S/C13H18O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h2,8-11,14H,1,3-7H2","C=CCCCCCc1ccc(cc1)O","C13H18O1",4.99599999999999,0,190.135765196,191.143041648,213.124986276,208.169590754,189.128488744,249.149618111999]
["BTM315",null,null,"AAQRTRNBTJRLHO-UHFFFAOYSA-N","InChI=1S/C15H25N3O/c16-8-1-9-17-14-6-10-18(11-7-14)12-13-2-4-15(19)5-3-13/h2-5,14,17,19H,1,6-12,16H2","NCCCNC1CCN(CC1)Cc1ccc(cc1)O","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",89757,"N-[1-benzylpiperidin-4-yl]propane-1,3-diamine","61220-37-9","KXYFFNDOPAVXHZ-UHFFFAOYSA-N","AAQRTRNBTJRLHO-UHFFFAOYSA-N","InChI=1S/C15H25N3O/c16-8-1-9-17-14-6-10-18(11-7-14)12-13-2-4-15(19)5-3-13/h2-5,14,17,19H,1,6-12,16H2","NCCCNC1CCN(CC1)Cc1ccc(cc1)O","AAQRTRNBTJRLHO-UHFFFAOYSA-N","InChI=1S/C15H25N3O/c16-8-1-9-17-14-6-10-18(11-7-14)12-13-2-4-15(19)5-3-13/h2-5,14,17,19H,1,6-12,16H2","NCCCNC1CCN(CC1)Cc1ccc(cc1)O","C15H25N3O1",1.10599999999999,0,263.19976245,264.207038902,286.18898353,281.233588008,262.192485998,322.213615365999]
["BTM316",null,null,"AAQSMMCSQRPPIA-DUXPYHPUSA-N","InChI=1S/C21H29NO2/c23-17-10-8-6-4-2-1-3-5-7-9-12-19-15-14-18-13-11-16-22-20(18)21(19)24/h2,4,11,13-16,23-24H,1,3,5-10,12,17H2/b4-2+","OCCCC/C=C/CCCCCCc1ccc2c(c1O)nccc2","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",138397,"7-(7-dodecenyl)quinolin-8-ol","94087-19-1","HUUKLNYZHHNMTB-UHFFFAOYSA-N","AAQSMMCSQRPPIA-DUXPYHPUSA-N","InChI=1S/C21H29NO2/c23-17-10-8-6-4-2-1-3-5-7-9-12-19-15-14-18-13-11-16-22-20(18)21(19)24/h2,4,11,13-16,23-24H,1,3,5-10,12,17H2/b4-2+","OCCCC/C=C/CCCCCCc1ccc2c(c1O)nccc2","AAQSMMCSQRPPIA-UHFFFAOYSA-N","InChI=1S/C21H29NO2/c23-17-10-8-6-4-2-1-3-5-7-9-12-19-15-14-18-13-11-16-22-20(18)21(19)24/h2,4,11,13-16,23-24H,1,3,5-10,12,17H2","OCCCCC=CCCCCCCc1ccc2c(c1O)nccc2","C21H29N1O2",5.818,0,327.219829178,328.22710563,350.209050258,345.253654736,326.212552726,386.233682093999]
["BTM317",null,null,"AAQSPAMLVRZJBO-UHFFFAOYSA-N","InChI=1S/C21H28BrN5O2/c1-14-5-6-15(10-24-14)8-16-11-26-21(27-20(16)29)23-7-3-2-4-19-17(13-28)9-18(22)12-25-19/h5-6,9-10,12,16,21,23,26,28H,2-4,7-8,11,13H2,1H3,(H,27,29)","OCc1cc(Br)cnc1CCCCNC1NCC(C(=N1)O)Cc1ccc(nc1)C","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",129286,"temelastine","86181-42-2","OGEAASSLWZDQBM-UHFFFAOYSA-N","AAQSPAMLVRZJBO-UHFFFAOYSA-N","InChI=1S/C21H28BrN5O2/c1-14-5-6-15(10-24-14)8-16-11-26-21(27-20(16)29)23-7-3-2-4-19-17(13-28)9-18(22)12-25-19/h5-6,9-10,12,16,21,23,26,28H,2-4,7-8,11,13H2,1H3,(H,27,29)","OCc1cc(Br)cnc1CCCCNC1NCC(C(=N1)O)Cc1ccc(nc1)C","AAQSPAMLVRZJBO-UHFFFAOYSA-N","InChI=1S/C21H28BrN5O2/c1-14-5-6-15(10-24-14)8-16-11-26-21(27-20(16)29)23-7-3-2-4-19-17(13-28)9-18(22)12-25-19/h5-6,9-10,12,16,21,23,26,28H,2-4,7-8,11,13H2,1H3,(H,27,29)","OCc1cc(Br)cnc1CCCCNC1NCC(C(=N1)O)Cc1ccc(nc1)C","C21H28Br1N5O2",1.562,0,461.142638086,462.149914538,484.131859166,479.176463644,460.135361634,520.156491001999]
["BTM318",null,null,"AARGZNZKPGDBBT-QJGAVIKSSA-N","InChI=1S/C20H12F26N2O5/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)2-1-3-52-7(50)47-48-8(51)53-5-6(49)4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h6,49H,1-5H2/b48-47+","O=C(/N=N/C(=O)OCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)OCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP2B6;CYP3A4",69129,"Bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) diazene-1,2-dicarboxylate","462996-01-6","DYPPJKHPJMGHKW-UHFFFAOYSA-N","AARGZNZKPGDBBT-QJGAVIKSSA-N","InChI=1S/C20H12F26N2O5/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)2-1-3-52-7(50)47-48-8(51)53-5-6(49)4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h6,49H,1-5H2/b48-47+","O=C(/N=N/C(=O)OCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)OCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","AARGZNZKPGDBBT-UHFFFAOYSA-N","InChI=1S/C20H12F26N2O5/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)2-1-3-52-7(50)47-48-8(51)53-5-6(49)4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h6,49H,1-5H2","O=C(N=NC(=O)OCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)OCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","C20H12F26N2O5",11.596,0,854.033104704,855.040381156,877.022325784,872.066930262,853.025828252,913.046957619999]
["BTM319",null,null,"AARGZWVUIHKDEX-UHFFFAOYSA-N","InChI=1S/C16H16ClN3O4S/c1-9-7-10-3-2-4-13(21)15(10)20(9)19-16(22)11-5-6-12(17)14(8-11)25(18,23)24/h2-6,8-9,21H,7H2,1H3,(H,19,22)(H2,18,23,24)","OC(=NN1C(C)Cc2c1c(O)ccc2)c1ccc(c(c1)S(=O)(=O)N)Cl","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",46495,"Indapamide","26807-65-8","NDDAHWYSQHTHNT-UHFFFAOYSA-N","AARGZWVUIHKDEX-UHFFFAOYSA-N","InChI=1S/C16H16ClN3O4S/c1-9-7-10-3-2-4-13(21)15(10)20(9)19-16(22)11-5-6-12(17)14(8-11)25(18,23)24/h2-6,8-9,21H,7H2,1H3,(H,19,22)(H2,18,23,24)","OC(=NN1C(C)Cc2c1c(O)ccc2)c1ccc(c(c1)S(=O)(=O)N)Cl","AARGZWVUIHKDEX-UHFFFAOYSA-N","InChI=1S/C16H16ClN3O4S/c1-9-7-10-3-2-4-13(21)15(10)20(9)19-16(22)11-5-6-12(17)14(8-11)25(18,23)24/h2-6,8-9,21H,7H2,1H3,(H,19,22)(H2,18,23,24)","OC(=NN1C(C)Cc2c1c(O)ccc2)c1ccc(c(c1)S(=O)(=O)N)Cl","C16H16Cl1N3O4S1",2.875,0,381.055004462,382.062280914,404.044225542,399.08883002,380.04772801,440.068857377999]
["BTM320",null,null,"AARICKYPLPPXSJ-UHFFFAOYSA-N","InChI=1S/C21H29N5O7/c1-2-11-32-18(27)14-26(31)9-7-24(8-10-26)12-17-13-25(21(30)33-17)16-5-3-15(4-6-16)19(22)23-20(28)29/h3-6,17H,2,7-14H2,1H3,(H2,22,23)(H,28,29)","CCCOC(=O)CN1(=O)CCN(CC1)CC1CN(C(=O)O1)c1ccc(cc1)C(=NC(=O)O)N","BTMR1099;BTMR1100","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine","CYP2C8;CYP2D6;CYP3A4",31058,"gantofiban","183547-57-1","FVKDKMMIWAKRHS-UHFFFAOYSA-N","AARICKYPLPPXSJ-UHFFFAOYSA-N","InChI=1S/C21H29N5O7/c1-2-11-32-18(27)14-26(31)9-7-24(8-10-26)12-17-13-25(21(30)33-17)16-5-3-15(4-6-16)19(22)23-20(28)29/h3-6,17H,2,7-14H2,1H3,(H2,22,23)(H,28,29)","CCCOC(=O)CN1(=O)CCN(CC1)CC1CN(C(=O)O1)c1ccc(cc1)C(=NC(=O)O)N","AARICKYPLPPXSJ-UHFFFAOYSA-N","InChI=1S/C21H29N5O7/c1-2-11-32-18(27)14-26(31)9-7-24(8-10-26)12-17-13-25(21(30)33-17)16-5-3-15(4-6-16)19(22)23-20(28)29/h3-6,17H,2,7-14H2,1H3,(H2,22,23)(H,28,29)","CCCOC(=O)CN1(=O)CCN(CC1)CC1CN(C(=O)O1)c1ccc(cc1)C(=NC(=O)O)N","C21H29N5O7",-0.957,0,463.206698318,464.21397477,486.195919398,481.240523876,462.199421866,522.220551233999]
["BTM321",null,null,"AARINPCACGFXOF-UHFFFAOYSA-N","InChI=1S/C8H7F2NO2/c1-5(12)11(13)6-2-3-7(9)8(10)4-6/h2-4,13H,1H3","CC(=O)N(c1ccc(c(c1)F)F)O","BTMR1104;BTMR1105","N-Hydroxylation of secondary arylamide;N-Hydroxylation of anilide","CYP1A2;CYP2E1",68917,"N-(3,4-Difluorophenyl)acetamide,","458-11-7","PSXXZHPJADTUNB-UHFFFAOYSA-N","AARINPCACGFXOF-UHFFFAOYSA-N","InChI=1S/C8H7F2NO2/c1-5(12)11(13)6-2-3-7(9)8(10)4-6/h2-4,13H,1H3","CC(=O)N(c1ccc(c(c1)F)F)O","AARINPCACGFXOF-UHFFFAOYSA-N","InChI=1S/C8H7F2NO2/c1-5(12)11(13)6-2-3-7(9)8(10)4-6/h2-4,13H,1H3","CC(=O)N(c1ccc(c(c1)F)F)O","C8H7F2N1O2",1.05399999999999,0,187.044484874,188.051761326,210.033705954,205.078310432,186.037208422,246.05833779]
["BTM322",null,null,"AARJOIVJIUKRRT-UHFFFAOYSA-N","InChI=1S/C14H14O4/c15-9-11-6-7-12(16)14(11)18-13(17)8-10-4-2-1-3-5-10/h1-5,15H,6-9H2","OCC1=C(OC(=O)Cc2ccccc2)C(=O)CC1","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2C9",139991,"2-Methyl-5-oxocyclopent-1-en-1-yl phenylacetate","94231-44-4","NDZKPFBZWOSZAG-UHFFFAOYSA-N","AARJOIVJIUKRRT-UHFFFAOYSA-N","InChI=1S/C14H14O4/c15-9-11-6-7-12(16)14(11)18-13(17)8-10-4-2-1-3-5-10/h1-5,15H,6-9H2","OCC1=C(OC(=O)Cc2ccccc2)C(=O)CC1","AARJOIVJIUKRRT-UHFFFAOYSA-N","InChI=1S/C14H14O4/c15-9-11-6-7-12(16)14(11)18-13(17)8-10-4-2-1-3-5-10/h1-5,15H,6-9H2","OCC1=C(OC(=O)Cc2ccccc2)C(=O)CC1","C14H14O4",0.69,0,246.089208928,247.09648538,269.078430008,264.123034486,245.081932476,305.103061843999]
["BTM323",null,null,"AARJTOPKLLLPPI-UHFFFAOYSA-N","InChI=1S/C14H20N2O2/c1-5-15(6-2)10-13(17)16(18)14-11(3)8-7-9-12(14)4/h5,7-9,18H,1,6,10H2,2-4H3","CCN(CC(=O)N(c1c(C)cccc1C)O)C=C","BTMR1104","N-Hydroxylation of secondary arylamide","CYP1A2",144003,"N-(2,6-dimethylphenyl)-N2-ethenyl-N2-ethylglycinamide","NOCAS_891583","TXEIHNNJACYVDP-UHFFFAOYSA-N","AARJTOPKLLLPPI-UHFFFAOYSA-N","InChI=1S/C14H20N2O2/c1-5-15(6-2)10-13(17)16(18)14-11(3)8-7-9-12(14)4/h5,7-9,18H,1,6,10H2,2-4H3","CCN(CC(=O)N(c1c(C)cccc1C)O)C=C","AARJTOPKLLLPPI-UHFFFAOYSA-N","InChI=1S/C14H20N2O2/c1-5-15(6-2)10-13(17)16(18)14-11(3)8-7-9-12(14)4/h5,7-9,18H,1,6,10H2,2-4H3","CCN(CC(=O)N(c1c(C)cccc1C)O)C=C","C14H20N2O2",2.187,0,248.1524779,249.159754352,271.14169898,266.186303458,247.145201448,307.166330815999]
["BTM324",null,null,"AARKQAVLGNJCJW-UHFFFAOYSA-N","InChI=1S/C5H5F3O3/c1-4(2-10-4)3(9)11-5(6,7)8/h2H2,1H3","O=C(C1(C)OC1)OC(F)(F)F","BTMR0109","Epoxidation of alkene","CYP2B6;CYP2E1",82440,"Perfluoromethyl methacrylate","56487-95-7","AFFZTFNQQHNSEG-UHFFFAOYSA-N","AARKQAVLGNJCJW-UHFFFAOYSA-N","InChI=1S/C5H5F3O3/c1-4(2-10-4)3(9)11-5(6,7)8/h2H2,1H3","O=C(C1(C)OC1)OC(F)(F)F","AARKQAVLGNJCJW-UHFFFAOYSA-N","InChI=1S/C5H5F3O3/c1-4(2-10-4)3(9)11-5(6,7)8/h2H2,1H3","O=C(C1(C)OC1)OC(F)(F)F","C5H5F3O3",0.977999999999999,0,170.01907862,171.026355072,193.0082997,188.052904178,169.011802168,229.032931535999]
["BTM325","2-methyl-3-[(2-methylpropan-2-yl)oxy]propan-1-ol",null,"AARKSKPTFDLLAS-UHFFFAOYSA-N","InChI=1S/C8H18O2/c1-7(5-9)6-10-8(2,3)4/h7,9H,5-6H2,1-4H3","OCC(COC(C)(C)C)C","BTMR1061","Hydroxylation of terminal methyl","CYP2A6;CYP2E1",55071,"1-(1,1-dimethylethoxy)-2-methylpropane","33021-02-2","UPOMCDPCTBJJDA-UHFFFAOYSA-N","AARKSKPTFDLLAS-UHFFFAOYSA-N","InChI=1S/C8H18O2/c1-7(5-9)6-10-8(2,3)4/h7,9H,5-6H2,1-4H3","OCC(COC(C)(C)C)C","AARKSKPTFDLLAS-UHFFFAOYSA-N","InChI=1S/C8H18O2/c1-7(5-9)6-10-8(2,3)4/h7,9H,5-6H2,1-4H3","OCC(COC(C)(C)C)C","C8H18O2",1.266,0,146.130679816,147.137956268,169.119900896,164.164505374,145.123403364,205.144532731999]
["BTM326",null,null,"AARKZQRRTBZMKE-UHFFFAOYSA-N","InChI=1S/C13H7Cl5O3S/c1-22(20,21)13-10(17)3-6(11(18)12(13)19)5-2-8(15)9(16)4-7(5)14/h2-4,19H,1H3","Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1Cl)O)S(=O)(=O)C)Cl","BTMR1040;BTMR1039","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP3A4",99333,"4'-methylsulfonyl-2 , 2' , 4 , 5 , 5'-pentachlorobiphenyl","66640-61-7","RRNFGIXWXHWJLE-UHFFFAOYSA-N","AARKZQRRTBZMKE-UHFFFAOYSA-N","InChI=1S/C13H7Cl5O3S/c1-22(20,21)13-10(17)3-6(11(18)12(13)19)5-2-8(15)9(16)4-7(5)14/h2-4,19H,1H3","Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1Cl)O)S(=O)(=O)C)Cl","AARKZQRRTBZMKE-UHFFFAOYSA-N","InChI=1S/C13H7Cl5O3S/c1-22(20,21)13-10(17)3-6(11(18)12(13)19)5-2-8(15)9(16)4-7(5)14/h2-4,19H,1H3","Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1Cl)O)S(=O)(=O)C)Cl","C13H7Cl5O3S1",7.045,0,417.855853364,418.863129816,440.845074444,435.889678922,416.848576912,476.869706279999]
["BTM327",null,null,"AARNVUHWWRVAJO-UHFFFAOYSA-N","InChI=1S/C16H13ClN4O5S/c1-8-13(18-19-14-11(17)6-7-12-15(14)26-12)16(22)21(20-8)9-2-4-10(5-3-9)27(23,24)25/h2-7,12-13,15H,1H3,(H,23,24,25)","O=C1C(N=NC2=C(Cl)C=CC3C2O3)C(=NN1c1ccc(cc1)S(=O)(=O)O)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",4265,"Sodium 4-[4-[(2-chlorophenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonate","10566-47-9","UYWILNNNPUQBFM-UHFFFAOYSA-N","AARNVUHWWRVAJO-UHFFFAOYSA-N","InChI=1S/C16H13ClN4O5S/c1-8-13(18-19-14-11(17)6-7-12-15(14)26-12)16(22)21(20-8)9-2-4-10(5-3-9)27(23,24)25/h2-7,12-13,15H,1H3,(H,23,24,25)","O=C1C(N=NC2=C(Cl)C=CC3C2O3)C(=NN1c1ccc(cc1)S(=O)(=O)O)C","AARNVUHWWRVAJO-UHFFFAOYSA-N","InChI=1S/C16H13ClN4O5S/c1-8-13(18-19-14-11(17)6-7-12-15(14)26-12)16(22)21(20-8)9-2-4-10(5-3-9)27(23,24)25/h2-7,12-13,15H,1H3,(H,23,24,25)","O=C1C(N=NC2=C(Cl)C=CC3C2O3)C(=NN1c1ccc(cc1)S(=O)(=O)O)C","C16H13Cl1N4O5S1",1.389,0,408.029517996,409.036794448,431.018739076,426.063343554,407.022241544,467.043370911999]
["BTM328",null,null,"AAROVAHZVBLIHC-UHFFFAOYSA-N","InChI=1S/C12H10N2O7/c15-9-6-8(14(19)20)2-1-7(9)5-12(18)21-13-10(16)3-4-11(13)17/h1-2,6,15H,3-5H2","O=C(Cc1ccc(cc1O)N(=O)=O)ON1C(=O)CCC1=O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",102414,"2,5-Pyrrolidinedione, 1-[[(4-nitrophenyl)acetyl]oxy]-","68123-33-1","JUEAHIVORWVODA-UHFFFAOYSA-N","AAROVAHZVBLIHC-UHFFFAOYSA-N","InChI=1S/C12H10N2O7/c15-9-6-8(14(19)20)2-1-7(9)5-12(18)21-13-10(16)3-4-11(13)17/h1-2,6,15H,3-5H2","O=C(Cc1ccc(cc1O)[N+](=O)[O-])ON1C(=O)CCC1=O","AAROVAHZVBLIHC-UHFFFAOYSA-N","InChI=1S/C12H10N2O7/c15-9-6-8(14(19)20)2-1-7(9)5-12(18)21-13-10(16)3-4-11(13)17/h1-2,6,15H,3-5H2","O=C(Cc1ccc(cc1O)[N+](=O)[O-])ON1C(=O)CCC1=O","C12H10N2O7",-0.0340000000000001,0,294.04880068,295.056077132,317.03802176,312.082626238,293.041524228,353.062653596]
["BTM329",null,null,"AARQDCQBCMFBPF-UHFFFAOYSA-N","InChI=1S/C25H36O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-16,19-20,27H,6-9,11-13H2,1-5H3","CCCCCCC(c1cc(O)c2c(c1)OC(C1C2CC(=CC1)C=O)(C)C)(C)C","BTMR0105","Oxidation of primary alcohol to aldehyde","CYP1A2;CYP3A4","7407;7443","HU 210;Dexanabinol","112830-95-2;112924-45-5","SSQJFGMEZBFMNV-UHFFFAOYSA-N","AARQDCQBCMFBPF-UHFFFAOYSA-N","InChI=1S/C25H36O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-16,19-20,27H,6-9,11-13H2,1-5H3","CCCCCCC(c1cc(O)c2c(c1)OC(C1C2CC(=CC1)C=O)(C)C)(C)C","AARQDCQBCMFBPF-UHFFFAOYSA-N","InChI=1S/C25H36O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-16,19-20,27H,6-9,11-13H2,1-5H3","CCCCCCC(c1cc(O)c2c(c1)OC(C1C2CC(=CC1)C=O)(C)C)(C)C","C25H36O3",7.045,0,384.266445012,385.273721464,407.255666092,402.30027057,383.25916856,443.280297928]
["BTM330",null,null,"AARSEWNSMHWFHT-NZXPJMEUSA-N","InChI=1S/C49H76O4/c1-33(2)19-14-20-34(3)21-15-22-35(4)23-16-30-48(12)32-28-41-40(9)43(38(7)39(8)44(41)52-48)51-46(50)45-49(13,53-45)31-17-24-36(5)26-27-42-37(6)25-18-29-47(42,10)11/h17,24,26-27,31,33-35,45H,14-16,18-23,25,28-30,32H2,1-13H3/b27-26+,31-17?,36-24?","CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C1OC1(C)C=CC=C(/C=C/C1=C(C)CCCC1(C)C)C)C)CCCC(CCCC(C)C)C","BTMR0109","Epoxidation of alkene","CYP3A4","64728;64729","tocoretinate;TOCOPHERYL RETINOATE","40516-48-1;40516-49-2","RIQIJXOWVAHQES-UHFFFAOYSA-N","AARSEWNSMHWFHT-NZXPJMEUSA-N","InChI=1S/C49H76O4/c1-33(2)19-14-20-34(3)21-15-22-35(4)23-16-30-48(12)32-28-41-40(9)43(38(7)39(8)44(41)52-48)51-46(50)45-49(13,53-45)31-17-24-36(5)26-27-42-37(6)25-18-29-47(42,10)11/h17,24,26-27,31,33-35,45H,14-16,18-23,25,28-30,32H2,1-13H3/b27-26+,31-17?,36-24?","CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C1OC1(C)C=CC=C(/C=C/C1=C(C)CCCC1(C)C)C)C)CCCC(CCCC(C)C)C","AARSEWNSMHWFHT-UHFFFAOYSA-N","InChI=1S/C49H76O4/c1-33(2)19-14-20-34(3)21-15-22-35(4)23-16-30-48(12)32-28-41-40(9)43(38(7)39(8)44(41)52-48)51-46(50)45-49(13,53-45)31-17-24-36(5)26-27-42-37(6)25-18-29-47(42,10)11/h17,24,26-27,31,33-35,45H,14-16,18-23,25,28-30,32H2,1-13H3","CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C1OC1(C)C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)CCCC(CCCC(C)C)C","C49H76O4",16.781,0,728.574360912,729.581637364,751.563581992,746.60818647,727.56708446,787.588213827999]
["BTM331",null,null,"AARUCXBSYGZGFU-UHFFFAOYSA-N","InChI=1S/C14H14N2O/c1-2-9-4-5-11-14(17-11)13(9)10(3-1)8-12-15-6-7-16-12/h1-5,11,14H,6-8H2,(H,15,16)","C1CN=C(N1)Cc1cccc2c1C1OC1C=C2","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C19;CYP3A4",834,"4,5-dihydro-2-(1-naphthylmethyl)-1H-imidazolium nitratePHAZOLINE HYDROCHLORIDE","10061-11-7","CNIIGCLFLJGOGP-UHFFFAOYSA-N","AARUCXBSYGZGFU-UHFFFAOYSA-N","InChI=1S/C14H14N2O/c1-2-9-4-5-11-14(17-11)13(9)10(3-1)8-12-15-6-7-16-12/h1-5,11,14H,6-8H2,(H,15,16)","C1CN=C(N1)Cc1cccc2c1C1OC1C=C2","AARUCXBSYGZGFU-UHFFFAOYSA-N","InChI=1S/C14H14N2O/c1-2-9-4-5-11-14(17-11)13(9)10(3-1)8-12-15-6-7-16-12/h1-5,11,14H,6-8H2,(H,15,16)","C1CN=C(N1)Cc1cccc2c1C1OC1C=C2","C14H14N2O1",1.493,0,226.110613088,227.11788954,249.099834168,244.144438646,225.103336636,285.124466004]
["BTM332",null,null,"AARVDYYBEYUHKM-UHFFFAOYSA-N","InChI=1S/C8H9NO6S/c1-2-6-7(9(11)12)3-5(4-8(6)10)16(13,14)15/h3-4,10H,2H2,1H3,(H,13,14,15)","CCc1c(O)cc(cc1N(=O)=O)S(=O)(=O)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",101229,"Benzenesulfonic acid, 4-ethyl-3-nitro-","67892-48-2","VMAGMDKWMAYFDW-UHFFFAOYSA-N","AARVDYYBEYUHKM-UHFFFAOYSA-N","InChI=1S/C8H9NO6S/c1-2-6-7(9(11)12)3-5(4-8(6)10)16(13,14)15/h3-4,10H,2H2,1H3,(H,13,14,15)","CCc1c(O)cc(cc1[N+](=O)[O-])S(=O)(=O)O","AARVDYYBEYUHKM-UHFFFAOYSA-N","InChI=1S/C8H9NO6S/c1-2-6-7(9(11)12)3-5(4-8(6)10)16(13,14)15/h3-4,10H,2H2,1H3,(H,13,14,15)","CCc1c(O)cc(cc1[N+](=O)[O-])S(=O)(=O)O","C8H9N1O6S1",0.791999999999999,0,247.015057748,248.0223342,270.004278828,265.048883306,246.007781296,306.028910663999]
["BTM333",null,null,"AARVFQJIEYODAW-UHFFFAOYSA-N","InChI=1S/C20H22N2O3/c1-21-7-9-22(10-8-21)17-11-14-5-3-4-6-19(14)25-20-16(17)12-15(24-2)13-18(20)23/h3-6,11-13,23H,7-10H2,1-2H3","COc1cc(O)c2c(c1)C(=Cc1c(O2)cccc1)N1CCN(CC1)C","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",37593,"METOXEPIN","22013-23-6","GXGQMMZHTFRNBT-UHFFFAOYSA-N","AARVFQJIEYODAW-UHFFFAOYSA-N","InChI=1S/C20H22N2O3/c1-21-7-9-22(10-8-21)17-11-14-5-3-4-6-19(14)25-20-16(17)12-15(24-2)13-18(20)23/h3-6,11-13,23H,7-10H2,1-2H3","COc1cc(O)c2c(c1)C(=Cc1c(O2)cccc1)N1CCN(CC1)C","AARVFQJIEYODAW-UHFFFAOYSA-N","InChI=1S/C20H22N2O3/c1-21-7-9-22(10-8-21)17-11-14-5-3-4-6-19(14)25-20-16(17)12-15(24-2)13-18(20)23/h3-6,11-13,23H,7-10H2,1-2H3","COc1cc(O)c2c(c1)C(=Cc1c(O2)cccc1)N1CCN(CC1)C","C20H22N2O3",3.231,0,338.163042584,339.170319036,361.152263664,356.196868142,337.155766132,397.176895499999]
["BTM334",null,null,"AARWWGHUYRMYSZ-UHFFFAOYSA-N","InChI=1S/C18H14N2O5/c1-8(21)19-12-7-13(23)16(20-9(2)22)15-14(12)17(24)10-5-3-4-6-11(10)18(15)25/h3-7,23H,1-2H3,(H,19,21)(H,20,22)","CC(=Nc1c(O)cc(c2c1C(=O)c1c(C2=O)cccc1)N=C(O)C)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",97694,"Acetamide, N,N'-(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)bis-","6534-28-7","KPHHXNVVLVNAMV-UHFFFAOYSA-N","AARWWGHUYRMYSZ-UHFFFAOYSA-N","InChI=1S/C18H14N2O5/c1-8(21)19-12-7-13(23)16(20-9(2)22)15-14(12)17(24)10-5-3-4-6-11(10)18(15)25/h3-7,23H,1-2H3,(H,19,21)(H,20,22)","CC(=Nc1c(O)cc(c2c1C(=O)c1c(C2=O)cccc1)N=C(O)C)O","AARWWGHUYRMYSZ-UHFFFAOYSA-N","InChI=1S/C18H14N2O5/c1-8(21)19-12-7-13(23)16(20-9(2)22)15-14(12)17(24)10-5-3-4-6-11(10)18(15)25/h3-7,23H,1-2H3,(H,19,21)(H,20,22)","CC(=Nc1c(O)cc(c2c1C(=O)c1c(C2=O)cccc1)N=C(O)C)O","C18H14N2O5",1.814,0,338.090271568,339.09754802,361.079492648,356.124097126,337.082995116,397.104124483999]
["BTM335",null,null,"AARYUDFXLLNATD-UHFFFAOYSA-N","InChI=1S/C17H18F2O3/c1-3-12(10-4-5-15(20)13(18)6-10)9(2)11-7-14(19)17(22)16(21)8-11/h4-9,12,20-22H,3H2,1-2H3","CCC(C(c1cc(O)c(c(c1)F)O)C)c1ccc(c(c1)F)O","BTMR1037;BTMR1039","O-Hydroxylation of phenol;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",57138,"bifluranol","34633-34-6","RDVXUHOSYIBGBT-UHFFFAOYSA-N","AARYUDFXLLNATD-UHFFFAOYSA-N","InChI=1S/C17H18F2O3/c1-3-12(10-4-5-15(20)13(18)6-10)9(2)11-7-14(19)17(22)16(21)8-11/h4-9,12,20-22H,3H2,1-2H3","CCC(C(c1cc(O)c(c(c1)F)O)C)c1ccc(c(c1)F)O","AARYUDFXLLNATD-UHFFFAOYSA-N","InChI=1S/C17H18F2O3/c1-3-12(10-4-5-15(20)13(18)6-10)9(2)11-7-14(19)17(22)16(21)8-11/h4-9,12,20-22H,3H2,1-2H3","CCC(C(c1cc(O)c(c(c1)F)O)C)c1ccc(c(c1)F)O","C17H18F2O3",5.21,0,308.122400836,309.129677288,331.111621916,326.156226394,307.115124384,367.136253751999]
["BTM336","N-Ethyl-4-methylaniline","73268-91-4","AASABFUMCBTXRL-UHFFFAOYSA-N","InChI=1S/C9H13N/c1-3-10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3","CCNc1ccc(cc1)C","BTMR1145;BTMR1142","N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2E1","89856;15897","Benzenamine, N,N-diethyl-4-methyl-;2-(N-Ethyl-p-toluidino)ethanol","613-48-9;13386-60-2","HKJNHYJTVPWVGV-UHFFFAOYSA-N;WULPPMCTKHSRAO-UHFFFAOYSA-N","AASABFUMCBTXRL-UHFFFAOYSA-N","InChI=1S/C9H13N/c1-3-10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3","CCNc1ccc(cc1)C","AASABFUMCBTXRL-UHFFFAOYSA-N","InChI=1S/C9H13N/c1-3-10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3","CCNc1ccc(cc1)C","C9H13N1",2.528,0,135.104799426,136.112075878,158.094020506,153.138624984,134.097522974,194.118652342]
["BTM337",null,null,"AASBBFIWCQZGNU-DAFODLJHSA-N","InChI=1S/C14H12N2O3/c15-12-8-5-10(13-14(12)19-13)4-1-9-2-6-11(7-3-9)16(17)18/h1-8,13-14H,15H2/b4-1+","NC1=CC=C(C2C1O2)/C=C/c1ccc(cc1)N(=O)=O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",69127,"4-(4-nitrostyryl)aniline","4629-58-7","CHIJEKAVDZLCJA-UHFFFAOYSA-N","YCQFGGHWINSCIB-FMQXXHRCSA-N","InChI=1S/C14H12N2O3/c15-12-8-5-10(13-14(12)19-13)4-1-9-2-6-11(7-3-9)16(17)18/h1-7,13-15H,8H2/b4-1+,15-12?","N=C1CC=C(C2C1O2)/C=C/c1ccc(cc1)[N+](=O)[O-]","YCQFGGHWINSCIB-UHFFFAOYSA-N","InChI=1S/C14H12N2O3/c15-12-8-5-10(13-14(12)19-13)4-1-9-2-6-11(7-3-9)16(17)18/h1-7,13-15H,8H2","N=C1CC=C(C2C1O2)C=Cc1ccc(cc1)[N+](=O)[O-]","C14H12N2O3",2.218,0,256.084792264,257.09206871599997,279.074013344,274.118617822,255.077515812,315.09864518]
["BTM338",null,null,"AASBSAYBXNETGO-UHFFFAOYSA-N","InChI=1S/C16H12Cl2N4O5/c17-9-1-4-11(5-2-9)19-16(25)15(14(24)8-23)21-20-12-6-3-10(18)7-13(12)22(26)27/h1-7,15,23H,8H2,(H,19,25)","OCC(=O)C(C(=O)Nc1ccc(cc1)Cl)N=Nc1ccc(cc1N(=O)=O)Cl","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",93937,"2-[(4-chloro-2-nitrophenyl)azo]-N-(4-chlorophenyl)-3-oxobutyramide","63314-66-9","UTZPVJKRCMYHIT-UHFFFAOYSA-N","AASBSAYBXNETGO-UHFFFAOYSA-N","InChI=1S/C16H12Cl2N4O5/c17-9-1-4-11(5-2-9)19-16(25)15(14(24)8-23)21-20-12-6-3-10(18)7-13(12)22(26)27/h1-7,15,23H,8H2,(H,19,25)","OCC(=O)C(C(=O)Nc1ccc(cc1)Cl)N=Nc1ccc(cc1[N+](=O)[O-])Cl","AASBSAYBXNETGO-UHFFFAOYSA-N","InChI=1S/C16H12Cl2N4O5/c17-9-1-4-11(5-2-9)19-16(25)15(14(24)8-23)21-20-12-6-3-10(18)7-13(12)22(26)27/h1-7,15,23H,8H2,(H,19,25)","OCC(=O)C(C(=O)Nc1ccc(cc1)Cl)N=Nc1ccc(cc1[N+](=O)[O-])Cl","C16H12Cl2N4O5",3.932,0,410.018474944,411.025751396,433.007696024,428.052300502,409.011198492,469.03232786]
["BTM339",null,null,"AASCXWYRHZDHKU-AYSLTRBKSA-N","InChI=1S/C19H21N3O3S/c1-4-16(13-5-8-15(23)9-6-13)14-7-10-17-18(11-14)22(19(20)21-17)26(24,25)12(2)3/h4-12,23H,1-3H3,(H2,20,21)/b16-4+","C/C=C(/c1ccc2c(c1)n(c(=N)[nH]2)S(=O)(=O)C(C)C)\\c1ccc(cc1)O","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2C19",121006,"enviradene","80883-55-2","BFPYUXIFGJJYHU-UHFFFAOYSA-N","AASCXWYRHZDHKU-AYSLTRBKSA-N","InChI=1S/C19H21N3O3S/c1-4-16(13-5-8-15(23)9-6-13)14-7-10-17-18(11-14)22(19(20)21-17)26(24,25)12(2)3/h4-12,23H,1-3H3,(H2,20,21)/b16-4+","C/C=C(/c1ccc2c(c1)n(c(=N)[nH]2)S(=O)(=O)C(C)C)\\c1ccc(cc1)O","AASCXWYRHZDHKU-UHFFFAOYSA-N","InChI=1S/C19H21N3O3S/c1-4-16(13-5-8-15(23)9-6-13)14-7-10-17-18(11-14)22(19(20)21-17)26(24,25)12(2)3/h4-12,23H,1-3H3,(H2,20,21)","CC=C(c1ccc2c(c1)n(c(=N)[nH]2)S(=O)(=O)C(C)C)c1ccc(cc1)O","C19H21N3O3S1",6.472,0,371.130362292,372.137638744,394.119583372,389.16418785,370.12308584,430.144215207999]
["BTM340","phenyl-thiophen-2-ylmethanol",null,"AASDNBSTNIJBFZ-UHFFFAOYSA-N","InChI=1S/C11H10OS/c12-11(10-7-4-8-13-10)9-5-2-1-3-6-9/h1-8,11-12H","OC(c1cccs1)c1ccccc1","BTMR1171","Reduction of ketone to alcohol","CYP2C9",16610,"Phenyl 2-thienyl ketone","135-00-2","DWYFUJJWTRPARQ-UHFFFAOYSA-N","AASDNBSTNIJBFZ-UHFFFAOYSA-N","InChI=1S/C11H10OS/c12-11(10-7-4-8-13-10)9-5-2-1-3-6-9/h1-8,11-12H","OC(c1cccs1)c1ccccc1","AASDNBSTNIJBFZ-UHFFFAOYSA-N","InChI=1S/C11H10OS/c12-11(10-7-4-8-13-10)9-5-2-1-3-6-9/h1-8,11-12H","OC(c1cccs1)c1ccccc1","C11H10O1S1",1.848,0,190.04523567,191.052512122,213.03445675,208.079061228,189.037959218,249.059088585999]
["BTM341",null,null,"AASGKDIIEBZKEY-UHFFFAOYSA-N","InChI=1S/C27H29NO7/c1-28(16-29)22-8-4-17(5-9-22)27(18-6-10-23(34-2)20(12-18)14-25(30)31)19-7-11-24(35-3)21(13-19)15-26(32)33/h4-13,27,29H,14-16H2,1-3H3,(H,30,31)(H,32,33)","OCN(c1ccc(cc1)C(c1ccc(c(c1)CC(=O)O)OC)c1ccc(c(c1)CC(=O)O)OC)C","BTMR1283","alpha-Hydroxylation of aryldimethylamine","CYP2C19;CYP2D6",107388,"[4-[bis[3-(carboxymethyl)-4-methoxyphenyl]methylene]-2,5-cyclohexadien-1-ylidene]dimethylammonium","69060-00-0","HEJKHDFOLGEPNF-UHFFFAOYSA-N","AASGKDIIEBZKEY-UHFFFAOYSA-N","InChI=1S/C27H29NO7/c1-28(16-29)22-8-4-17(5-9-22)27(18-6-10-23(34-2)20(12-18)14-25(30)31)19-7-11-24(35-3)21(13-19)15-26(32)33/h4-13,27,29H,14-16H2,1-3H3,(H,30,31)(H,32,33)","OCN(c1ccc(cc1)C(c1ccc(c(c1)CC(=O)O)OC)c1ccc(c(c1)CC(=O)O)OC)C","AASGKDIIEBZKEY-UHFFFAOYSA-N","InChI=1S/C27H29NO7/c1-28(16-29)22-8-4-17(5-9-22)27(18-6-10-23(34-2)20(12-18)14-25(30)31)19-7-11-24(35-3)21(13-19)15-26(32)33/h4-13,27,29H,14-16H2,1-3H3,(H,30,31)(H,32,33)","OCN(c1ccc(cc1)C(c1ccc(c(c1)CC(=O)O)OC)c1ccc(c(c1)CC(=O)O)OC)C","C27H29N1O7",3.976,0,479.194402278,480.20167873,502.183623358,497.228227836,478.187125826,538.208255194]
["BTM342",null,null,"AASGQFIASZZQJG-UHFFFAOYSA-N","InChI=1S/C30H38N2O2S/c1-4-32(21-8-6-5-7-9-21)27-31-26(19-35-27)30(34)17-14-25-23-11-10-20-18-22(33)12-15-28(20,2)24(23)13-16-29(25,30)3/h5-9,18-19,23-25,34H,4,10-17H2,1-3H3","CCN(c1ccccc1)c1scc(n1)C1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C","BTMR0079","Oxidation of secondary alcohol to ketone","CYP2C9",142347,"Androst-4-ene-3beta,17alpha-diol","97370-80-4","AMCODAOHAKUCKB-UHFFFAOYSA-N","AASGQFIASZZQJG-UHFFFAOYSA-N","InChI=1S/C30H38N2O2S/c1-4-32(21-8-6-5-7-9-21)27-31-26(19-35-27)30(34)17-14-25-23-11-10-20-18-22(33)12-15-28(20,2)24(23)13-16-29(25,30)3/h5-9,18-19,23-25,34H,4,10-17H2,1-3H3","CCN(c1ccccc1)c1scc(n1)C1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C","AASGQFIASZZQJG-UHFFFAOYSA-N","InChI=1S/C30H38N2O2S/c1-4-32(21-8-6-5-7-9-21)27-31-26(19-35-27)30(34)17-14-25-23-11-10-20-18-22(33)12-15-28(20,2)24(23)13-16-29(25,30)3/h5-9,18-19,23-25,34H,4,10-17H2,1-3H3","CCN(c1ccccc1)c1scc(n1)C1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C","C30H38N2O2S1",6.192,0,490.265399206,491.272675658,513.254620286,508.299224764,489.258122754,549.279252122]
["BTM343",null,null,"AASHNIINVORJKD-OCEACIFDSA-N","InChI=1S/C22H16ClN3O4S/c23-17-13-15(9-12-20(17)27)25-26-18-10-11-19(24-14-5-2-1-3-6-14)22-16(18)7-4-8-21(22)31(28,29)30/h1-13,24,27H,(H,28,29,30)/b26-25+","Oc1ccc(cc1Cl)/N=N/c1ccc(c2c1cccc2S(=O)(=O)O)Nc1ccccc1","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",101147,"Sodium 8-anilino-5-[(3-chlorophenyl)azo]naphthalene-1-sulphonate","67875-11-0","QKOHKTFEQWEEFF-UHFFFAOYSA-N","AASHNIINVORJKD-OCEACIFDSA-N","InChI=1S/C22H16ClN3O4S/c23-17-13-15(9-12-20(17)27)25-26-18-10-11-19(24-14-5-2-1-3-6-14)22-16(18)7-4-8-21(22)31(28,29)30/h1-13,24,27H,(H,28,29,30)/b26-25+","Oc1ccc(cc1Cl)/N=N/c1ccc(c2c1cccc2S(=O)(=O)O)Nc1ccccc1","AASHNIINVORJKD-UHFFFAOYSA-N","InChI=1S/C22H16ClN3O4S/c23-17-13-15(9-12-20(17)27)25-26-18-10-11-19(24-14-5-2-1-3-6-14)22-16(18)7-4-8-21(22)31(28,29)30/h1-13,24,27H,(H,28,29,30)","Oc1ccc(cc1Cl)N=Nc1ccc(c2c1cccc2S(=O)(=O)O)Nc1ccccc1","C22H16Cl1N3O4S1",5.428,0,453.055004462,454.062280914,476.044225542,471.08883002,452.04772801,512.068857378]
["BTM344",null,null,"AASKQKBOUXZLKY-UHFFFAOYSA-N","InChI=1S/C11H11BrO4S/c1-5(13)15-7-3-8(17-2)9(6(14)4-12)11-10(7)16-11/h3,10-11H,4H2,1-2H3","BrCC(=O)C1=C(SC)C=C(C2C1O2)OC(=O)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",98931,"4-(2-bromoacetyl)-3-(methylthio)phenyl acetate","66264-75-3","WXGUAWDYFDYWSE-UHFFFAOYSA-N","AASKQKBOUXZLKY-UHFFFAOYSA-N","InChI=1S/C11H11BrO4S/c1-5(13)15-7-3-8(17-2)9(6(14)4-12)11-10(7)16-11/h3,10-11H,4H2,1-2H3","BrCC(=O)C1=C(SC)C=C(C2C1O2)OC(=O)C","AASKQKBOUXZLKY-UHFFFAOYSA-N","InChI=1S/C11H11BrO4S/c1-5(13)15-7-3-8(17-2)9(6(14)4-12)11-10(7)16-11/h3,10-11H,4H2,1-2H3","BrCC(=O)C1=C(SC)C=C(C2C1O2)OC(=O)C","C11H11Br1O4S1",1.229,0,317.956142462,318.963418914,340.945363542,335.98996802,316.94886601,376.969995377999]
["BTM345",null,null,"AASMSWUOGPHLIZ-UHFFFAOYSA-N","InChI=1S/C13H7Cl2NO/c14-9-1-2-12-7(4-9)3-8-5-10(17)6-11(15)13(8)16-12/h1-6,17H","Clc1ccc2c(c1)cc1c(n2)c(Cl)cc(c1)O","BTMR0052;BTMR1133","O-Dealkylation;O-Aryl demethylation","CYP1A2;CYP2A6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",78966,"4,7-dichloro-2-methoxyacridine","5423-96-1","CFBQIPAQXVYDHK-UHFFFAOYSA-N","AASMSWUOGPHLIZ-UHFFFAOYSA-N","InChI=1S/C13H7Cl2NO/c14-9-1-2-12-7(4-9)3-8-5-10(17)6-11(15)13(8)16-12/h1-6,17H","Clc1ccc2c(c1)cc1c(n2)c(Cl)cc(c1)O","AASMSWUOGPHLIZ-UHFFFAOYSA-N","InChI=1S/C13H7Cl2NO/c14-9-1-2-12-7(4-9)3-8-5-10(17)6-11(15)13(8)16-12/h1-6,17H","Clc1ccc2c(c1)cc1c(n2)c(Cl)cc(c1)O","C13H7Cl2N1O1",4.318,0,262.990469274,263.997745726,285.979690354,281.024294832,261.983192822,322.00432219]
["BTM346",null,null,"AASNBXAGGYVBHJ-UHFFFAOYSA-N","InChI=1S/C10H12ClNO3/c1-5(2)14-10(13)12-7-4-3-6(11)8-9(7)15-8/h3-5,8-9H,1-2H3,(H,12,13)","CC(OC(=O)NC1=CC=C(C2C1O2)Cl)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",38619,"Isopropyl p-chlorophenylcarbamate","2239-92-1","BSMJHJAWPFPTKW-UHFFFAOYSA-N","SVFFZXGKTOFSKA-KPKJPENVSA-N","InChI=1S/C10H12ClNO3/c1-5(2)14-10(13)12-7-4-3-6(11)8-9(7)15-8/h3,5,8-9H,4H2,1-2H3/b12-7+","CC(OC(=O)/N=C/1\\CC=C(C2C1O2)Cl)C","SVFFZXGKTOFSKA-UHFFFAOYSA-N","InChI=1S/C10H12ClNO3/c1-5(2)14-10(13)12-7-4-3-6(11)8-9(7)15-8/h3,5,8-9H,4H2,1-2H3","CC(OC(=O)N=C1CC=C(C2C1O2)Cl)C","C10H12Cl1N1O3",1.168,0,229.050570964,230.057847416,252.039792044,247.084396522,228.043294512,288.06442388]
["BTM347",null,null,"AASNFZBEFXNKRO-UHFFFAOYSA-N","InChI=1S/C25H35NO5/c1-5-25(3,17-27)26-15-21(28)16-31-24-14-19(9-13-23(24)30-4)8-12-22(29)20-10-6-18(2)7-11-20/h6-7,9-11,13-14,21,26-28H,5,8,12,15-17H2,1-4H3","CCC(NCC(COc1cc(CCC(=O)c2ccc(cc2)C)ccc1OC)O)(CO)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",12046,"alprafenone","124316-02-5","WUUQBRHWNUFEEB-UHFFFAOYSA-N","AASNFZBEFXNKRO-UHFFFAOYSA-N","InChI=1S/C25H35NO5/c1-5-25(3,17-27)26-15-21(28)16-31-24-14-19(9-13-23(24)30-4)8-12-22(29)20-10-6-18(2)7-11-20/h6-7,9-11,13-14,21,26-28H,5,8,12,15-17H2,1-4H3","CCC(NCC(COc1cc(CCC(=O)c2ccc(cc2)C)ccc1OC)O)(CO)C","AASNFZBEFXNKRO-UHFFFAOYSA-N","InChI=1S/C25H35NO5/c1-5-25(3,17-27)26-15-21(28)16-31-24-14-19(9-13-23(24)30-4)8-12-22(29)20-10-6-18(2)7-11-20/h6-7,9-11,13-14,21,26-28H,5,8,12,15-17H2,1-4H3","CCC(NCC(COc1cc(CCC(=O)c2ccc(cc2)C)ccc1OC)O)(CO)C","C25H35N1O5",3.064,0,429.25152323,430.258799682,452.24074431,447.285348788,428.244246778,488.265376146]
["BTM348",null,null,"AASOOALBONIRCG-UHFFFAOYSA-N","InChI=1S/C63H94N12O17/c1-17-30(6)43-60(86)75-25-19-21-37(75)58(84)70(13)26-38(76)72(15)48(29(4)5)61(87)90-33(9)45(56(82)67-43)69-54(80)40-41(64)49(78)32(8)51-47(40)65-46-35(23-22-31(7)50(46)92-51)53(79)68-44-34(10)91-62(88)52(63(11,12)89)73(16)39(77)27-71(14)57(83)36-20-18-24-74(36)59(85)42(28(2)3)66-55(44)81/h22-23,28-30,32-34,36-37,40-45,47-48,51-52,65,89H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)","CCC(C1N=C(O)C(N=C(C2C3Nc4c(OC3C(C(=O)C2N)C)c(C)ccc4C(=NC2C(=NC(C(C)C)C(=O)N3CCCC3C(=O)N(CC(=O)N(C(C(=O)OC2C)C(O)(C)C)C)C)O)O)O)C(C)OC(=O)C(C(C)C)N(C(=O)CN(C(=O)C2N(C1=O)CCC2)C)C)C","BTMR1075;BTMR0053","Hydroxylation of penultimate aliphatic tertiary carbon;Hydroxylation of alkyl methine","CYP3A4",45213,"Actinomycin C2","2612-14-8","CJHVCYPIUVOGKX-UHFFFAOYSA-N","AASOOALBONIRCG-UHFFFAOYSA-N","InChI=1S/C63H94N12O17/c1-17-30(6)43-60(86)75-25-19-21-37(75)58(84)70(13)26-38(76)72(15)48(29(4)5)61(87)90-33(9)45(56(82)67-43)69-54(80)40-41(64)49(78)32(8)51-47(40)65-46-35(23-22-31(7)50(46)92-51)53(79)68-44-34(10)91-62(88)52(63(11,12)89)73(16)39(77)27-71(14)57(83)36-20-18-24-74(36)59(85)42(28(2)3)66-55(44)81/h22-23,28-30,32-34,36-37,40-45,47-48,51-52,65,89H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)","CCC(C1N=C(O)C(N=C(C2C3Nc4c(OC3C(C(=O)C2N)C)c(C)ccc4C(=NC2C(=NC(C(C)C)C(=O)N3CCCC3C(=O)N(CC(=O)N(C(C(=O)OC2C)C(O)(C)C)C)C)O)O)O)C(C)OC(=O)C(C(C)C)N(C(=O)CN(C(=O)C2N(C1=O)CCC2)C)C)C","AASOOALBONIRCG-UHFFFAOYSA-N","InChI=1S/C63H94N12O17/c1-17-30(6)43-60(86)75-25-19-21-37(75)58(84)70(13)26-38(76)72(15)48(29(4)5)61(87)90-33(9)45(56(82)67-43)69-54(80)40-41(64)49(78)32(8)51-47(40)65-46-35(23-22-31(7)50(46)92-51)53(79)68-44-34(10)91-62(88)52(63(11,12)89)73(16)39(77)27-71(14)57(83)36-20-18-24-74(36)59(85)42(28(2)3)66-55(44)81/h22-23,28-30,32-34,36-37,40-45,47-48,51-52,65,89H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)","CCC(C1N=C(O)C(N=C(C2C3Nc4c(OC3C(C(=O)C2N)C)c(C)ccc4C(=NC2C(=NC(C(C)C)C(=O)N3CCCC3C(=O)N(CC(=O)N(C(C(=O)OC2C)C(O)(C)C)C)C)O)O)O)C(C)OC(=O)C(C(C)C)N(C(=O)CN(C(=O)C2N(C1=O)CCC2)C)C)C","C63H94N12O17",1.971,0,1290.685989668,1291.69326612,1313.675210748,1308.719815226,1289.678713216,1349.699842584]
["BTM349",null,null,"AASRHNJUEFKNEG-UHFFFAOYSA-O","InChI=1S/C15H14I3NO3/c1-2-8(15(21)22)6-9-10(16)7-11(17)14(13(9)18)19-5-3-4-12(19)20/h5,7-8H,2-4,6H2,1H3/p+1","CCC(C(=O)O)Cc1c(I)cc(c(c1I)[N+]1=CCCC1=O)I","BTMR1189","Formation of iminium from pyrrolidine ring","CYP2B6",37204,"iolidonic acid","21766-53-0","MJGWMPWEXXUAPD-UHFFFAOYSA-N","AASRHNJUEFKNEG-UHFFFAOYSA-O","InChI=1S/C15H14I3NO3/c1-2-8(15(21)22)6-9-10(16)7-11(17)14(13(9)18)19-5-3-4-12(19)20/h5,7-8H,2-4,6H2,1H3/p+1","CCC(C(=O)O)Cc1c(I)cc(c(c1I)[N+]1=CCCC1=O)I","AASRHNJUEFKNEG-UHFFFAOYSA-O","InChI=1S/C15H14I3NO3/c1-2-8(15(21)22)6-9-10(16)7-11(17)14(13(9)18)19-5-3-4-12(19)20/h5,7-8H,2-4,6H2,1H3/p+1","CCC(C(=O)O)Cc1c(I)cc(c(c1I)[N+]1=CCCC1=O)I","C15H15I3N1O3",5.298,1,637.81861235,638.825888802,660.80783343,655.852437908,636.811335898,696.832465266]
["BTM350",null,null,"AASSSCHRUXYDPR-UHFFFAOYSA-N","InChI=1S/C18H12O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10,18,20H","O=C1c2ccccc2C(c2c1ccc1c2cccc1)O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",42841,"7,12-Benz(a)anthraquinone","2498-66-0","LHMRXAIRPKSGDE-UHFFFAOYSA-N","AASSSCHRUXYDPR-UHFFFAOYSA-N","InChI=1S/C18H12O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10,18,20H","O=C1c2ccccc2C(c2c1ccc1c2cccc1)O","AASSSCHRUXYDPR-UHFFFAOYSA-N","InChI=1S/C18H12O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10,18,20H","O=C1c2ccccc2C(c2c1ccc1c2cccc1)O","C18H12O2",3.584,0,260.083729624,261.091006076,283.072950704,278.117555182,259.076453172,319.097582539999]
["BTM351",null,null,"AASTYITYLNVDDR-UHFFFAOYSA-N","InChI=1S/C18H34N2O2S3/c1-2-3-4-5-6-7-8-9-10-11-15-22-16(13-12-14-21)20-18(24)25-17(23)19-20/h16,21H,2-15H2,1H3,(H,19,23)","CCCCCCCCCCCCOC(n1nc(sc1=S)S)CCCO","BTMR1061","Hydroxylation of terminal methyl","CYP2D6;CYP3A4",112129,"3-[1-(dodecyloxy)butyl]-1,3,4-thiadiazolidine-2,5-dithione","72453-57-7","RRGMOIMGKQCAOW-UHFFFAOYSA-N","AASTYITYLNVDDR-UHFFFAOYSA-N","InChI=1S/C18H34N2O2S3/c1-2-3-4-5-6-7-8-9-10-11-15-22-16(13-12-14-21)20-18(24)25-17(23)19-20/h16,21H,2-15H2,1H3,(H,19,23)","CCCCCCCCCCCCOC(n1nc(sc1=S)S)CCCO","AASTYITYLNVDDR-UHFFFAOYSA-N","InChI=1S/C18H34N2O2S3/c1-2-3-4-5-6-7-8-9-10-11-15-22-16(13-12-14-21)20-18(24)25-17(23)19-20/h16,21H,2-15H2,1H3,(H,19,23)","CCCCCCCCCCCCOC(n1nc(sc1=S)S)CCCO","C18H34N2O2S3",6.76299999999999,0,406.178240538,407.18551699,429.167461618,424.212066096,405.170964086,465.192093454]
["BTM352",null,null,"AASVRASIMAZCNX-UHFFFAOYSA-N","InChI=1S/C9H8O/c1-3-8-5-4-7(2)9(10)6-8/h1,4-6,10H,2H3","C#Cc1ccc(c(c1)O)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP3A4",116619,"Benzene, 1-ethynyl-4-methyl- (9CI)","766-97-2","KSZVOXHGCKKOLL-UHFFFAOYSA-N","AASVRASIMAZCNX-UHFFFAOYSA-N","InChI=1S/C9H8O/c1-3-8-5-4-7(2)9(10)6-8/h1,4-6,10H,2H3","C#Cc1ccc(c(c1)O)C","AASVRASIMAZCNX-UHFFFAOYSA-N","InChI=1S/C9H8O/c1-3-8-5-4-7(2)9(10)6-8/h1,4-6,10H,2H3","C#Cc1ccc(c(c1)O)C","C9H8O1",2.34,0,132.057514876,133.064791328,155.046735956,150.091340434,131.050238424,191.071367792]
["BTM353",null,null,"AATBTDSVPGCDBN-UHFFFAOYSA-N","InChI=1S/C30H42N6O6S/c1-5-36-28-26(20(4)34-36)27(42-17-15-19(2)3)25(18-32-28)29(38)31-16-14-21-6-12-24(13-7-21)43(40,41)35-30(39)33-22-8-10-23(37)11-9-22/h6-7,12-13,18-19,22-23,37H,5,8-11,14-17H2,1-4H3,(H,31,38)(H2,33,35,39)","CCn1nc(c2c1ncc(c2OCCC(C)C)C(=NCCc1ccc(cc1)S(=O)(=O)NC(=NC1CCC(CC1)O)O)O)C","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2C9;CYP2D6;CYP3A4",60321,"glicaramide","36980-34-4","DIBGLVNSPMMGHO-UHFFFAOYSA-N","AATBTDSVPGCDBN-UHFFFAOYSA-N","InChI=1S/C30H42N6O6S/c1-5-36-28-26(20(4)34-36)27(42-17-15-19(2)3)25(18-32-28)29(38)31-16-14-21-6-12-24(13-7-21)43(40,41)35-30(39)33-22-8-10-23(37)11-9-22/h6-7,12-13,18-19,22-23,37H,5,8-11,14-17H2,1-4H3,(H,31,38)(H2,33,35,39)","CCn1nc(c2c1ncc(c2OCCC(C)C)C(=NCCc1ccc(cc1)S(=O)(=O)NC(=NC1CCC(CC1)O)O)O)C","AATBTDSVPGCDBN-UHFFFAOYSA-N","InChI=1S/C30H42N6O6S/c1-5-36-28-26(20(4)34-36)27(42-17-15-19(2)3)25(18-32-28)29(38)31-16-14-21-6-12-24(13-7-21)43(40,41)35-30(39)33-22-8-10-23(37)11-9-22/h6-7,12-13,18-19,22-23,37H,5,8-11,14-17H2,1-4H3,(H,31,38)(H2,33,35,39)","CCn1nc(c2c1ncc(c2OCCC(C)C)C(=NCCc1ccc(cc1)S(=O)(=O)NC(=NC1CCC(CC1)O)O)O)C","C30H42N6O6S1",5.20499999999999,0,614.288653854,615.295930306,637.277874934,632.322479412,613.281377402,673.30250677]
["BTM354",null,null,"AATCBJBQUNYDQD-UHFFFAOYSA-N","InChI=1S/C20H38O6S/c1-2-3-4-5-7-10-13-18-19(26-18)14-11-8-6-9-12-15-20(21)25-16-17-27(22,23)24/h18-19H,2-17H2,1H3,(H,22,23,24)","CCCCCCCCC1OC1CCCCCCCC(=O)OCCS(=O)(=O)O","BTMR0109","Epoxidation of alkene","CYP3A4",19459,"Sodium 2-sulphonatoethyl oleate","142-15-4","DHNWFKDQGWAXQE-UHFFFAOYSA-N","AATCBJBQUNYDQD-UHFFFAOYSA-N","InChI=1S/C20H38O6S/c1-2-3-4-5-7-10-13-18-19(26-18)14-11-8-6-9-12-15-20(21)25-16-17-27(22,23)24/h18-19H,2-17H2,1H3,(H,22,23,24)","CCCCCCCCC1OC1CCCCCCCC(=O)OCCS(=O)(=O)O","AATCBJBQUNYDQD-UHFFFAOYSA-N","InChI=1S/C20H38O6S/c1-2-3-4-5-7-10-13-18-19(26-18)14-11-8-6-9-12-15-20(21)25-16-17-27(22,23)24/h18-19H,2-17H2,1H3,(H,22,23,24)","CCCCCCCCC1OC1CCCCCCCC(=O)OCCS(=O)(=O)O","C20H38O6S1",5.60899999999999,0,406.238909666,407.246186118,429.228130746,424.272735224,405.231633214,465.252762582]
["BTM355",null,null,"AATCDMJXJYRGOY-UHFFFAOYSA-N","InChI=1S/C20H26O3/c1-11(2)20(23,16-9-12(3)7-14(5)18(16)21)17-10-13(4)8-15(6)19(17)22/h7-11,21-23H,1-6H3","Cc1cc(C)c(c(c1)C(c1cc(C)cc(c1O)C)(C(C)C)O)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",55222,"2,2'-(2-methylpropylidene)bis[4,6-xylenol]","33145-10-7","SZAQZZKNQILGPU-UHFFFAOYSA-N","AATCDMJXJYRGOY-UHFFFAOYSA-N","InChI=1S/C20H26O3/c1-11(2)20(23,16-9-12(3)7-14(5)18(16)21)17-10-13(4)8-15(6)19(17)22/h7-11,21-23H,1-6H3","Cc1cc(C)c(c(c1)C(c1cc(C)cc(c1O)C)(C(C)C)O)O","AATCDMJXJYRGOY-UHFFFAOYSA-N","InChI=1S/C20H26O3/c1-11(2)20(23,16-9-12(3)7-14(5)18(16)21)17-10-13(4)8-15(6)19(17)22/h7-11,21-23H,1-6H3","Cc1cc(C)c(c(c1)C(c1cc(C)cc(c1O)C)(C(C)C)O)O","C20H26O3",5.327,0,314.188194692,315.195471144,337.177415772,332.22202025,313.18091824,373.202047608]
["BTM356",null,null,"AATDCGWGNVIJKI-UHFFFAOYSA-N","InChI=1S/C12H13ClO4/c1-15-12(14)5-8-2-3-10(13)11(4-8)17-7-9-6-16-9/h2-4,9H,5-7H2,1H3","COC(=O)Cc1ccc(c(c1)OCC1CO1)Cl","BTMR0109","Epoxidation of alkene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",41026,"Methyl [4-(allyloxy)-3-chlorophenyl]acetate","23918-07-2","KPOXGOBDXQIROJ-UHFFFAOYSA-N","AATDCGWGNVIJKI-UHFFFAOYSA-N","InChI=1S/C12H13ClO4/c1-15-12(14)5-8-2-3-10(13)11(4-8)17-7-9-6-16-9/h2-4,9H,5-7H2,1H3","COC(=O)Cc1ccc(c(c1)OCC1CO1)Cl","AATDCGWGNVIJKI-UHFFFAOYSA-N","InChI=1S/C12H13ClO4/c1-15-12(14)5-8-2-3-10(13)11(4-8)17-7-9-6-16-9/h2-4,9H,5-7H2,1H3","COC(=O)Cc1ccc(c(c1)OCC1CO1)Cl","C12H13Cl1O4",1.94399999999999,0,256.050236606,257.057513058,279.039457686,274.084062164,255.042960154,315.064089522]
["BTM357",null,null,"AATFKGWGEBZBQH-UHFFFAOYSA-N","InChI=1S/C51H72N4O3/c1-3-5-7-9-11-13-15-17-19-27-39-54(46-29-23-21-24-30-46)50(57)52-45-36-33-43(34-37-45)41-44-35-38-48(49(56)42-44)53-51(58)55(47-31-25-22-26-32-47)40-28-20-18-16-14-12-10-8-6-4-2/h21-26,29-38,42,56H,3-20,27-28,39-41H2,1-2H3,(H,52,57)(H,53,58)","CCCCCCCCCCCCN(c1ccccc1)C(=O)Nc1ccc(cc1)Cc1ccc(c(c1)O)N=C(N(c1ccccc1)CCCCCCCCCCCC)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2D6;CYP3A4",102303,"N,N''-(methylenedi-p-phenylene)bis[N'-(dodecylphenyl)urea]","68084-56-0","COAZJVUJPNHHPX-UHFFFAOYSA-N","AATFKGWGEBZBQH-UHFFFAOYSA-N","InChI=1S/C51H72N4O3/c1-3-5-7-9-11-13-15-17-19-27-39-54(46-29-23-21-24-30-46)50(57)52-45-36-33-43(34-37-45)41-44-35-38-48(49(56)42-44)53-51(58)55(47-31-25-22-26-32-47)40-28-20-18-16-14-12-10-8-6-4-2/h21-26,29-38,42,56H,3-20,27-28,39-41H2,1-2H3,(H,52,57)(H,53,58)","CCCCCCCCCCCCN(c1ccccc1)C(=O)Nc1ccc(cc1)Cc1ccc(c(c1)O)N=C(N(c1ccccc1)CCCCCCCCCCCC)O","AATFKGWGEBZBQH-UHFFFAOYSA-N","InChI=1S/C51H72N4O3/c1-3-5-7-9-11-13-15-17-19-27-39-54(46-29-23-21-24-30-46)50(57)52-45-36-33-43(34-37-45)41-44-35-38-48(49(56)42-44)53-51(58)55(47-31-25-22-26-32-47)40-28-20-18-16-14-12-10-8-6-4-2/h21-26,29-38,42,56H,3-20,27-28,39-41H2,1-2H3,(H,52,57)(H,53,58)","CCCCCCCCCCCCN(c1ccccc1)C(=O)Nc1ccc(cc1)Cc1ccc(c(c1)O)N=C(N(c1ccccc1)CCCCCCCCCCCC)O","C51H72N4O3",17.575,0,788.560442204,789.567718656,811.549663284,806.594267762,787.553165752,847.57429512]
["BTM358",null,null,"AATFZUNGBSOLHW-UHFFFAOYSA-N","InChI=1S/C17H14O2/c18-17-8-4-7-14-11-15(9-10-16(14)17)19-12-13-5-2-1-3-6-13/h1-11,18H,12H2","Oc1cccc2c1ccc(c2)OCc1ccccc1","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",89862,"Benzyl 2-naphthyl ether","613-62-7","WLTCCDHHWYAMCG-UHFFFAOYSA-N","AATFZUNGBSOLHW-UHFFFAOYSA-N","InChI=1S/C17H14O2/c18-17-8-4-7-14-11-15(9-10-16(14)17)19-12-13-5-2-1-3-6-13/h1-11,18H,12H2","Oc1cccc2c1ccc(c2)OCc1ccccc1","AATFZUNGBSOLHW-UHFFFAOYSA-N","InChI=1S/C17H14O2/c18-17-8-4-7-14-11-15(9-10-16(14)17)19-12-13-5-2-1-3-6-13/h1-11,18H,12H2","Oc1cccc2c1ccc(c2)OCc1ccccc1","C17H14O2",4.507,0,250.099379688,251.10665614,273.088600768,268.133205246,249.092103236,309.113232603999]
["BTM359",null,null,"AATIBPBJRZUNOV-UHFFFAOYSA-N","InChI=1S/C28H24ClNO7/c1-16-21(14-26(32)37-15-23(28(34)35)20-5-3-4-6-25(20)31)22-13-19(36-2)11-12-24(22)30(16)27(33)17-7-9-18(29)10-8-17/h3-13,23,31H,14-15H2,1-2H3,(H,34,35)","COc1ccc2c(c1)c(CC(=O)OCC(c1ccccc1O)C(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2D6",97481,"2-carboxyphenethyl (±)-1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate","65189-78-8","UCCJWNPWWPJKGL-UHFFFAOYSA-N","AATIBPBJRZUNOV-UHFFFAOYSA-N","InChI=1S/C28H24ClNO7/c1-16-21(14-26(32)37-15-23(28(34)35)20-5-3-4-6-25(20)31)22-13-19(36-2)11-12-24(22)30(16)27(33)17-7-9-18(29)10-8-17/h3-13,23,31H,14-15H2,1-2H3,(H,34,35)","COc1ccc2c(c1)c(CC(=O)OCC(c1ccccc1O)C(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C","AATIBPBJRZUNOV-UHFFFAOYSA-N","InChI=1S/C28H24ClNO7/c1-16-21(14-26(32)37-15-23(28(34)35)20-5-3-4-6-25(20)31)22-13-19(36-2)11-12-24(22)30(16)27(33)17-7-9-18(29)10-8-17/h3-13,23,31H,14-15H2,1-2H3,(H,34,35)","COc1ccc2c(c1)c(CC(=O)OCC(c1ccccc1O)C(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C","C28H24Cl1N1O7",4.363,0,521.124129828,522.13140628,544.113350908,539.157955386,520.116853376,580.137982744]
["BTM360",null,null,"AATICMBYWJHIQF-UHFFFAOYSA-N","InChI=1S/C10H15N5O5/c16-6-5-14(9(19)12-6)3-1-11-2-4-15-8(18)7(17)13-10(15)20/h8,11,18H,1-5H2,(H,12,16,19)(H,13,17,20)","OC1=NC(=O)N(C1)CCNCCN1C(=O)N=C(C1O)O","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP3A4",139214,"1,1'-(Iminodiethane-2,1-diyl)bisimidazolidine-2,4-dione","94136-06-8","UIGBTEFXCZEEJA-UHFFFAOYSA-N","AATICMBYWJHIQF-UHFFFAOYSA-N","InChI=1S/C10H15N5O5/c16-6-5-14(9(19)12-6)3-1-11-2-4-15-8(18)7(17)13-10(15)20/h8,11,18H,1-5H2,(H,12,16,19)(H,13,17,20)","OC1=NC(=O)N(C1)CCNCCN1C(=O)N=C(C1O)O","AATICMBYWJHIQF-UHFFFAOYSA-N","InChI=1S/C10H15N5O5/c16-6-5-14(9(19)12-6)3-1-11-2-4-15-8(18)7(17)13-10(15)20/h8,11,18H,1-5H2,(H,12,16,19)(H,13,17,20)","OC1=NC(=O)N(C1)CCNCCN1C(=O)N=C(C1O)O","C10H15N5O5",-2.318,0,285.10731863,286.114595082,308.09653971,303.141144188,284.100042178,344.121171545999]
["BTM361",null,null,"AATIMMWEPUBWFS-UHFFFAOYSA-N","InChI=1S/C15H14N2O5S/c1-22-10-15(18)16-13-9-12(7-8-14(13)17(19)20)23(21)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,18)","COCC(=Nc1cc(ccc1N(=O)=O)S(=O)c1ccccc1)O","BTMR0059","S-Oxidation of diarylthioether to sulfoxide","CYP1A2;CYP2B6;CYP2D6;CYP3A4",94272,"2-methoxy-N-[2-nitro-5-(phenylthio)phenyl]acetamide","63470-85-9","LBHWUDRAIQBYHH-UHFFFAOYSA-N","AATIMMWEPUBWFS-UHFFFAOYSA-N","InChI=1S/C15H14N2O5S/c1-22-10-15(18)16-13-9-12(7-8-14(13)17(19)20)23(21)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,18)","COCC(=Nc1cc(ccc1[N+](=O)[O-])S(=O)c1ccccc1)O","AATIMMWEPUBWFS-UHFFFAOYSA-N","InChI=1S/C15H14N2O5S/c1-22-10-15(18)16-13-9-12(7-8-14(13)17(19)20)23(21)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,18)","COCC(=Nc1cc(ccc1[N+](=O)[O-])S(=O)c1ccccc1)O","C15H14N2O5S1",1.118,0,334.062342298,335.06961875,357.051563378,352.096167856,333.055065846,393.076195214]
["BTM362","3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-ol",null,"AATJYTRZUXEXMD-UHFFFAOYSA-N","InChI=1S/C16H24O/c1-6-11-9-12-14(13(17)10-11)16(4,5)8-7-15(12,2)3/h9-10,17H,6-8H2,1-5H3","CCc1cc(O)c2c(c1)C(C)(C)CCC2(C)C","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP3A4",119804,"6-Ethyl-1,1,4,4-tetramethyltetralin","80-81-9","SLIOAQVQWDNBNB-UHFFFAOYSA-N","AATJYTRZUXEXMD-UHFFFAOYSA-N","InChI=1S/C16H24O/c1-6-11-9-12-14(13(17)10-11)16(4,5)8-7-15(12,2)3/h9-10,17H,6-8H2,1-5H3","CCc1cc(O)c2c(c1)C(C)(C)CCC2(C)C","AATJYTRZUXEXMD-UHFFFAOYSA-N","InChI=1S/C16H24O/c1-6-11-9-12-14(13(17)10-11)16(4,5)8-7-15(12,2)3/h9-10,17H,6-8H2,1-5H3","CCc1cc(O)c2c(c1)C(C)(C)CCC2(C)C","C16H24O1",5.6,0,232.182715388,233.18999184,255.171936468,250.216540946,231.175438936,291.196568304]
["BTM363",null,null,"AATKESAGKGMMJE-FEMONOMJSA-N","InChI=1S/C41H76N2O16/c1-14-29-41(9,50)34(46)23(3)31(42-54-21-53-16-15-51-12)27(20-44)18-39(7,49)36(59-38-32(45)28(43(10)11)17-22(2)55-38)24(4)33(25(5)37(48)57-29)58-30-19-40(8,52-13)35(47)26(6)56-30/h22-30,32-36,38,44-47,49-50H,14-21H2,1-13H3/b42-31+","COCCOCO/N=C\\1/C(CO)CC(C)(O)C(OC2OC(C)CC(C2O)N(C)C)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C(=O)OC(C(C(C1C)O)(C)O)CC)C","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4","120357;120359;120358","Roxithromycin","80214-83-1","RXZBMPWDPOLZGW-UHFFFAOYSA-N","AATKESAGKGMMJE-FEMONOMJSA-N","InChI=1S/C41H76N2O16/c1-14-29-41(9,50)34(46)23(3)31(42-54-21-53-16-15-51-12)27(20-44)18-39(7,49)36(59-38-32(45)28(43(10)11)17-22(2)55-38)24(4)33(25(5)37(48)57-29)58-30-19-40(8,52-13)35(47)26(6)56-30/h22-30,32-36,38,44-47,49-50H,14-21H2,1-13H3/b42-31+","COCCOCO/N=C\\1/C(CO)CC(C)(O)C(OC2OC(C)CC(C2O)N(C)C)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C(=O)OC(C(C(C1C)O)(C)O)CC)C","AATKESAGKGMMJE-UHFFFAOYSA-N","InChI=1S/C41H76N2O16/c1-14-29-41(9,50)34(46)23(3)31(42-54-21-53-16-15-51-12)27(20-44)18-39(7,49)36(59-38-32(45)28(43(10)11)17-22(2)55-38)24(4)33(25(5)37(48)57-29)58-30-19-40(8,52-13)35(47)26(6)56-30/h22-30,32-36,38,44-47,49-50H,14-21H2,1-13H3","COCCOCON=C1C(CO)CC(C)(O)C(OC2OC(C)CC(C2O)N(C)C)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C(=O)OC(C(C(C1C)O)(C)O)CC)C","C41H76N2O16",0.603999999999999,0,852.519484372,853.526760824,875.508705452,870.55330993,851.51220792,911.533337288]
["BTM364",null,null,"AATKVLNLCCWHOY-UHFFFAOYSA-N","InChI=1S/C21H22N2O6S/c1-12(24)22-11-30-10-17(20(26)27)23-21(28)29-9-16-14-6-3-2-5-13(14)15-7-4-8-18(25)19(15)16/h2-8,16-17,25H,9-11H2,1H3,(H,22,24)(H,23,28)(H,26,27)","CC(=NCSCC(C(=O)O)N=C(OCC1c2c(O)cccc2c2c1cccc2)O)O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP3A4",129256,"Fmoc-L-Cysteine(Acetamidomethyl)  ","86060-81-3","CSMYOORPUGPKAP-UHFFFAOYSA-N","AATKVLNLCCWHOY-UHFFFAOYSA-N","InChI=1S/C21H22N2O6S/c1-12(24)22-11-30-10-17(20(26)27)23-21(28)29-9-16-14-6-3-2-5-13(14)15-7-4-8-18(25)19(15)16/h2-8,16-17,25H,9-11H2,1H3,(H,22,24)(H,23,28)(H,26,27)","CC(=NCSCC(C(=O)O)N=C(OCC1c2c(O)cccc2c2c1cccc2)O)O","AATKVLNLCCWHOY-UHFFFAOYSA-N","InChI=1S/C21H22N2O6S/c1-12(24)22-11-30-10-17(20(26)27)23-21(28)29-9-16-14-6-3-2-5-13(14)15-7-4-8-18(25)19(15)16/h2-8,16-17,25H,9-11H2,1H3,(H,22,24)(H,23,28)(H,26,27)","CC(=NCSCC(C(=O)O)N=C(OCC1c2c(O)cccc2c2c1cccc2)O)O","C21H22N2O6S1",2.947,0,430.119857174,431.127133626,453.109078254,448.153682732,429.112580722,489.133710089999]
["BTM365",null,null,"AATLQFJRNGOBRO-UHFFFAOYSA-N","InChI=1S/C20H32N2O4/c23-11-2-3-12-13-5-6-22-9-10-1-4-17(24)18(20(25)26)14(10)8-16(22)19(13)21-15(12)7-11/h10-19,21,23-24H,1-9H2,(H,25,26)","OC1CCC2C(C1)NC1C2CCN2C1CC1C(C2)CCC(C1C(=O)O)O","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",75135,"yohimbic acid","522-87-2","AADVZSXPNRLYLV-UHFFFAOYSA-N","AATLQFJRNGOBRO-UHFFFAOYSA-N","InChI=1S/C20H32N2O4/c23-11-2-3-12-13-5-6-22-9-10-1-4-17(24)18(20(25)26)14(10)8-16(22)19(13)21-15(12)7-11/h10-19,21,23-24H,1-9H2,(H,25,26)","OC1CCC2C(C1)NC1C2CCN2C1CC1C(C2)CCC(C1C(=O)O)O","AATLQFJRNGOBRO-UHFFFAOYSA-N","InChI=1S/C20H32N2O4/c23-11-2-3-12-13-5-6-22-9-10-1-4-17(24)18(20(25)26)14(10)8-16(22)19(13)21-15(12)7-11/h10-19,21,23-24H,1-9H2,(H,25,26)","OC1CCC2C(C1)NC1C2CCN2C1CC1C(C2)CCC(C1C(=O)O)O","C20H32N2O4",0.666999999999999,0,364.236207524,365.243483976,387.225428604,382.270033082,363.228931072,423.25006044]
["BTM366",null,null,"AATMMGXPWPRXRL-UHFFFAOYSA-N","InChI=1S/C29H38F3N3O3S/c1-2-3-4-5-11-28(37)38-19-18-34-16-14-33(15-17-34)12-8-13-35-23-9-6-7-10-26(23)39-27-21-25(36)22(20-24(27)35)29(30,31)32/h6-7,9-10,20-21,36H,2-5,8,11-19H2,1H3","CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(c(c2)O)C(F)(F)F","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",47487,"Fluphenazine enanthate","2746-81-8","LRWSFOSWNAQHHW-UHFFFAOYSA-N","AATMMGXPWPRXRL-UHFFFAOYSA-N","InChI=1S/C29H38F3N3O3S/c1-2-3-4-5-11-28(37)38-19-18-34-16-14-33(15-17-34)12-8-13-35-23-9-6-7-10-26(23)39-27-21-25(36)22(20-24(27)35)29(30,31)32/h6-7,9-10,20-21,36H,2-5,8,11-19H2,1H3","CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(c(c2)O)C(F)(F)F","AATMMGXPWPRXRL-UHFFFAOYSA-N","InChI=1S/C29H38F3N3O3S/c1-2-3-4-5-11-28(37)38-19-18-34-16-14-33(15-17-34)12-8-13-35-23-9-6-7-10-26(23)39-27-21-25(36)22(20-24(27)35)29(30,31)32/h6-7,9-10,20-21,36H,2-5,8,11-19H2,1H3","CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(c(c2)O)C(F)(F)F","C29H38F3N3O3S1",7.023,0,565.258597436,566.265873888,588.247818516,583.292422994,564.251320984,624.272450352]
["BTM367",null,null,"AATROTGMLLCUHI-UHFFFAOYSA-N","InChI=1S/C8H11NO3/c1-10-5-3-4(9)6(11-2)8-7(5)12-8/h3,7-8H,9H2,1-2H3","COC1=CC(=C(C2C1O2)OC)N","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C9;CYP2C19;CYP2E1;CYP3A4;CYP2B6","1970;94444","Benzenamine, 2,5-dimethoxy-;2,5-Dimethoxy-4-chloroaniline","102-56-7;6358-64-1","NAZDVUBIEPVUKE-UHFFFAOYSA-N;YGUFQYGSBVXPMC-UHFFFAOYSA-N","DPOMWHANRJFRGV-UHFFFAOYSA-N","InChI=1S/C8H11NO3/c1-10-5-3-4(9)6(11-2)8-7(5)12-8/h3,6-9H,1-2H3","COC1=CC(=N)C(C2C1O2)OC","DPOMWHANRJFRGV-UHFFFAOYSA-N","InChI=1S/C8H11NO3/c1-10-5-3-4(9)6(11-2)8-7(5)12-8/h3,6-9H,1-2H3","COC1=CC(=N)C(C2C1O2)OC","C8H11N1O3",-0.113,0,169.073893222,170.081169674,192.063114302,187.10771878,168.06661677,228.087746138]
["BTM368",null,null,"AATUTTCWPCAWMU-UHFFFAOYSA-N","InChI=1S/C18H28N2O3/c1-11-6-7-13-14(21)20(15(22)18(13,23)8-11)12-9-16(2,3)19-17(4,5)10-12/h6,12-13,19,23H,7-10H2,1-5H3","CC1=CCC2C(C1)(O)C(=O)N(C2=O)C1CC(C)(C)NC(C1)(C)C","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP2C19;CYP2D6;CYP3A4",119497,"1,2,3,6-tetrahydro-4-methyl-N-(2,2,6,6-tetramethyl-4-piperidyl)phthalimide","79720-23-3","XIMXZMJOUJVSOT-UHFFFAOYSA-N","AATUTTCWPCAWMU-UHFFFAOYSA-N","InChI=1S/C18H28N2O3/c1-11-6-7-13-14(21)20(15(22)18(13,23)8-11)12-9-16(2,3)19-17(4,5)10-12/h6,12-13,19,23H,7-10H2,1-5H3","CC1=CCC2C(C1)(O)C(=O)N(C2=O)C1CC(C)(C)NC(C1)(C)C","AATUTTCWPCAWMU-UHFFFAOYSA-N","InChI=1S/C18H28N2O3/c1-11-6-7-13-14(21)20(15(22)18(13,23)8-11)12-9-16(2,3)19-17(4,5)10-12/h6,12-13,19,23H,7-10H2,1-5H3","CC1=CCC2C(C1)(O)C(=O)N(C2=O)C1CC(C)(C)NC(C1)(C)C","C18H28N2O3",1.284,0,320.209992776,321.217269228,343.199213856,338.243818334,319.202716324,379.223845691999]
["BTM369",null,null,"AATUZWASEVDEDG-UHFFFAOYSA-N","InChI=1S/C19H30O3/c1-17-12-14-18(15-13-17)22-19(21)11-9-7-5-3-2-4-6-8-10-16-20/h12-15,20H,2-11,16H2,1H3","OCCCCCCCCCCCC(=O)Oc1ccc(cc1)C","BTMR1061","Hydroxylation of terminal methyl","CYP2C9;CYP2C19;CYP3A4",395,"p-Tolyl laurate","10024-57-4","GRSHNQARIXQRDQ-UHFFFAOYSA-N","AATUZWASEVDEDG-UHFFFAOYSA-N","InChI=1S/C19H30O3/c1-17-12-14-18(15-13-17)22-19(21)11-9-7-5-3-2-4-6-8-10-16-20/h12-15,20H,2-11,16H2,1H3","OCCCCCCCCCCCC(=O)Oc1ccc(cc1)C","AATUZWASEVDEDG-UHFFFAOYSA-N","InChI=1S/C19H30O3/c1-17-12-14-18(15-13-17)22-19(21)11-9-7-5-3-2-4-6-8-10-16-20/h12-15,20H,2-11,16H2,1H3","OCCCCCCCCCCCC(=O)Oc1ccc(cc1)C","C19H30O3",5.853,0,306.21949482,307.226771272,329.2087159,324.253320378,305.212218368,365.233347736]
["BTM370",null,null,"AATZBGNKZLQTCO-GHVJWSGMSA-N","InChI=1S/C18H19ClN6O7/c1-3-17(26)21-13-8-12(20)16(32-5-4-31-2)9-14(13)22-23-18-11(19)6-10(24(27)28)7-15(18)25(29)30/h6-9H,3-5,20H2,1-2H3,(H,21,26)/b23-22+","COCCOc1cc(/N=N/c2c(Cl)cc(cc2N(=O)=O)N(=O)=O)c(cc1N)NC(=O)CC","BTMR1141;BTMR1140","N-Dealkylation of secondary arylalkylamine;N-Dealkylation of acyclic secondary amine","CYP1A2;CYP2C19;CYP2D6;CYP3A4;CYP2B6;CYP2C8;CYP2C9",101037,"Propanamide, N-[2-[(2-chloro-4,6-dinitrophenyl)azo]-5-(ethylamino)-4-(2-methoxyethoxy)phenyl]-","67846-62-2","TTXGBEVCKFDELR-UHFFFAOYSA-N","AATZBGNKZLQTCO-GHVJWSGMSA-N","InChI=1S/C18H19ClN6O7/c1-3-17(26)21-13-8-12(20)16(32-5-4-31-2)9-14(13)22-23-18-11(19)6-10(24(27)28)7-15(18)25(29)30/h6-9H,3-5,20H2,1-2H3,(H,21,26)/b23-22+","COCCOc1cc(/N=N/c2c(Cl)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(cc1N)NC(=O)CC","AATZBGNKZLQTCO-UHFFFAOYSA-N","InChI=1S/C18H19ClN6O7/c1-3-17(26)21-13-8-12(20)16(32-5-4-31-2)9-14(13)22-23-18-11(19)6-10(24(27)28)7-15(18)25(29)30/h6-9H,3-5,20H2,1-2H3,(H,21,26)","COCCOc1cc(N=Nc2c(Cl)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(cc1N)NC(=O)CC","C18H19Cl1N6O7",2.961,0,466.100374718,467.10765117,489.089595798,484.134200276,465.093098266,525.114227633999]
["BTM371",null,null,"AATZBSMSVUGFSR-UHFFFAOYSA-N","InChI=1S/C35H59N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h17-29H,2,16H2,1,3-15H3","CCC(C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C=C)C)C)C(C)C)C","BTMR1190","Terminal desaturation","CYP3A4","68679;42921","Enniatin A1;Enniatin A","4530-21-6;2503-13-1","OWUREPXBPJFMOK-UHFFFAOYSA-N","AATZBSMSVUGFSR-UHFFFAOYSA-N","InChI=1S/C35H59N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h17-29H,2,16H2,1,3-15H3","CCC(C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C=C)C)C)C(C)C)C","AATZBSMSVUGFSR-UHFFFAOYSA-N","InChI=1S/C35H59N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h17-29H,2,16H2,1,3-15H3","CCC(C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C=C)C)C)C(C)C)C","C35H59N3O9",4.905,0,665.425130498,666.43240695,688.414351578,683.458956056,664.417854046,724.438983414]
["BTM372",null,null,"AAUASQMYKNVXQO-UHFFFAOYSA-N","InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(18-21)20(22)23/h19,21H,2-18H2,1H3,(H,22,23)","CCCCCCCCCCCCCCCCCC(C(=O)O)CO","BTMR1061","Hydroxylation of terminal methyl","CYP2E1",53851,"2-methylnonadecan-1-oic acid","32013-83-5","JEDJVGRAYGJZIE-UHFFFAOYSA-N","AAUASQMYKNVXQO-UHFFFAOYSA-N","InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(18-21)20(22)23/h19,21H,2-18H2,1H3,(H,22,23)","CCCCCCCCCCCCCCCCCC(C(=O)O)CO","AAUASQMYKNVXQO-UHFFFAOYSA-N","InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(18-21)20(22)23/h19,21H,2-18H2,1H3,(H,22,23)","CCCCCCCCCCCCCCCCCC(C(=O)O)CO","C20H40O3",8.438,0,328.29774514,329.305021592,351.28696622,346.331570698,327.290468688,387.311598056]
["BTM373","4-[(2-hydroxyphenyl)methylamino]benzenesulfonamide",null,"AAUFHLHZUYBELO-UHFFFAOYSA-N","InChI=1S/C13H14N2O3S/c14-19(17,18)12-7-5-11(6-8-12)15-9-10-3-1-2-4-13(10)16/h1-8,15-16H,9H2,(H2,14,17,18)","Oc1ccccc1CNc1ccc(cc1)S(=O)(=O)N","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2D6",3276,"Benzylsulfanilamide","104-22-3","HLIBJQGJVDHCNB-UHFFFAOYSA-N","AAUFHLHZUYBELO-UHFFFAOYSA-N","InChI=1S/C13H14N2O3S/c14-19(17,18)12-7-5-11(6-8-12)15-9-10-3-1-2-4-13(10)16/h1-8,15-16H,9H2,(H2,14,17,18)","Oc1ccccc1CNc1ccc(cc1)S(=O)(=O)N","AAUFHLHZUYBELO-UHFFFAOYSA-N","InChI=1S/C13H14N2O3S/c14-19(17,18)12-7-5-11(6-8-12)15-9-10-3-1-2-4-13(10)16/h1-8,15-16H,9H2,(H2,14,17,18)","Oc1ccccc1CNc1ccc(cc1)S(=O)(=O)N","C13H14N2O3S1",1.43099999999999,0,278.072513058,279.07978951,301.061734138,296.106338616,277.065236606,337.086365974]
["BTM374",null,null,"AAUFMFXVFHYYSF-KKMKTNMSSA-N","InChI=1S/C33H43F3N2O3S/c1-25(39)10-5-3-2-4-6-14-32(40)41-23-22-38-20-18-37(19-21-38)17-9-12-27-28-11-7-8-13-30(28)42-31-16-15-26(24-29(27)31)33(34,35)36/h7-8,11-13,15-16,24-25,39H,2-6,9-10,14,17-23H2,1H3/b27-12+","CC(CCCCCCCC(=O)OCCN1CCN(CC1)CC/C=C/1\\c2ccccc2Sc2c1cc(cc2)C(F)(F)F)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2B6;CYP2C9;CYP2D6;CYP3A4",52523,"flupenthixol decanoate","30909-51-4","UIKWDDSLMBHIFT-UHFFFAOYSA-N","AAUFMFXVFHYYSF-KKMKTNMSSA-N","InChI=1S/C33H43F3N2O3S/c1-25(39)10-5-3-2-4-6-14-32(40)41-23-22-38-20-18-37(19-21-38)17-9-12-27-28-11-7-8-13-30(28)42-31-16-15-26(24-29(27)31)33(34,35)36/h7-8,11-13,15-16,24-25,39H,2-6,9-10,14,17-23H2,1H3/b27-12+","CC(CCCCCCCC(=O)OCCN1CCN(CC1)CC/C=C/1\\c2ccccc2Sc2c1cc(cc2)C(F)(F)F)O","AAUFMFXVFHYYSF-UHFFFAOYSA-N","InChI=1S/C33H43F3N2O3S/c1-25(39)10-5-3-2-4-6-14-32(40)41-23-22-38-20-18-37(19-21-38)17-9-12-27-28-11-7-8-13-30(28)42-31-16-15-26(24-29(27)31)33(34,35)36/h7-8,11-13,15-16,24-25,39H,2-6,9-10,14,17-23H2,1H3","CC(CCCCCCCC(=O)OCCN1CCN(CC1)CCC=C1c2ccccc2Sc2c1cc(cc2)C(F)(F)F)O","C33H43F3N2O3S1",7.52499999999999,0,604.294648586,605.301925038,627.283869666,622.328474144,603.287372134,663.308501502]
["BTM375",null,null,"AAUGCXAMLLKOIG-UHFFFAOYSA-N","InChI=1S/C23H27NO2/c1-24-17-12-13-20(24)22(25)21(14-17)26-23-18-8-4-2-6-15(18)10-11-16-7-3-5-9-19(16)23/h2-9,17,20-23,25H,10-14H2,1H3","OC1C(CC2N(C1CC2)C)OC1c2ccccc2CCc2c1cccc2","BTMR1071;BTMR1069","Hydroxylation of heteroalicyclic secondary carbon;Hydroxylation of alicyclic secondary carbon","CYP1A2;CYP2D6","88349;88348","Deptropine","604-51-3","ZWPODSUQWXAZNC-UHFFFAOYSA-N","AAUGCXAMLLKOIG-UHFFFAOYSA-N","InChI=1S/C23H27NO2/c1-24-17-12-13-20(24)22(25)21(14-17)26-23-18-8-4-2-6-15(18)10-11-16-7-3-5-9-19(16)23/h2-9,17,20-23,25H,10-14H2,1H3","OC1C(CC2N(C1CC2)C)OC1c2ccccc2CCc2c1cccc2","AAUGCXAMLLKOIG-UHFFFAOYSA-N","InChI=1S/C23H27NO2/c1-24-17-12-13-20(24)22(25)21(14-17)26-23-18-8-4-2-6-15(18)10-11-16-7-3-5-9-19(16)23/h2-9,17,20-23,25H,10-14H2,1H3","OC1C(CC2N(C1CC2)C)OC1c2ccccc2CCc2c1cccc2","C23H27N1O2",3.575,0,349.204179114,350.211455566,372.193400194,367.238004672,348.196902662,408.21803203]
["BTM376",null,null,"AAUHTVHSHQBCDL-UHFFFAOYSA-N","InChI=1S/C17H20O5/c1-21-16-9-11(3-5-14(16)19)7-13(18)8-12-4-6-15(20)17(10-12)22-2/h3-6,9-10,13,18-20H,7-8H2,1-2H3","COc1cc(ccc1O)CC(Cc1ccc(c(c1)OC)O)O","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP1A2;CYP2C9;CYP2E1;CYP3A4",42499,"4,4'-propylidenebis[2-methoxyphenol]","24762-58-1","WYDABCWWYLPFOI-UHFFFAOYSA-N","AAUHTVHSHQBCDL-UHFFFAOYSA-N","InChI=1S/C17H20O5/c1-21-16-9-11(3-5-14(16)19)7-13(18)8-12-4-6-15(20)17(10-12)22-2/h3-6,9-10,13,18-20H,7-8H2,1-2H3","COc1cc(ccc1O)CC(Cc1ccc(c(c1)OC)O)O","AAUHTVHSHQBCDL-UHFFFAOYSA-N","InChI=1S/C17H20O5/c1-21-16-9-11(3-5-14(16)19)7-13(18)8-12-4-6-15(20)17(10-12)22-2/h3-6,9-10,13,18-20H,7-8H2,1-2H3","COc1cc(ccc1O)CC(Cc1ccc(c(c1)OC)O)O","C17H20O5",2.024,0,304.13107374,305.138350192,327.12029482,322.164899298,303.123797288,363.144926656]
["BTM377",null,null,"AAUJBRNYIPMCRT-UHFFFAOYSA-N","InChI=1S/C12H8OS/c1-2-4-8-7(3-1)5-6-9-10-12(13-10)14-11(8)9/h1-6,10,12H","c1ccc2c(c1)c1SC3C(c1cc2)O3","BTMR0131","Epoxidation of thiophene","CYP2C8;CYP2C9",40250,"Naphtho(1,2-b)thiophene","234-41-3","XHYRHAQEXJIVJX-UHFFFAOYSA-N","AAUJBRNYIPMCRT-UHFFFAOYSA-N","InChI=1S/C12H8OS/c1-2-4-8-7(3-1)5-6-9-10-12(13-10)14-11(8)9/h1-6,10,12H","c1ccc2c(c1)c1SC3C(c1cc2)O3","AAUJBRNYIPMCRT-UHFFFAOYSA-N","InChI=1S/C12H8OS/c1-2-4-8-7(3-1)5-6-9-10-12(13-10)14-11(8)9/h1-6,10,12H","c1ccc2c(c1)c1SC3C(c1cc2)O3","C12H8O1S1",3.035,0,200.029585606,201.036862058,223.018806686,218.063411164,199.022309154,259.043438522]
["BTM378","4-(aminomethyl)-2-hydroxybenzoic acid",null,"AAUJGTSNOHLCRY-UHFFFAOYSA-N","InChI=1S/C8H9NO3/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,10H,4,9H2,(H,11,12)","NCc1ccc(c(c1)O)C(=O)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP3A4",81766,"4-Aminomethylbenzoic acid","56-91-7","QCTBMLYLENLHLA-UHFFFAOYSA-N","AAUJGTSNOHLCRY-UHFFFAOYSA-N","InChI=1S/C8H9NO3/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,10H,4,9H2,(H,11,12)","NCc1ccc(c(c1)O)C(=O)O","AAUJGTSNOHLCRY-UHFFFAOYSA-N","InChI=1S/C8H9NO3/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,10H,4,9H2,(H,11,12)","NCc1ccc(c(c1)O)C(=O)O","C8H9N1O3",0.782,0,167.058243158,168.06551961,190.047464238,185.092068716,166.050966706,226.072096074]
["BTM379",null,null,"AAUNJHCSNHHLAF-UHFFFAOYSA-N","InChI=1S/C28H30N2O4/c1-6-29-21-14-23-20(13-16(21)4)25(18-11-9-10-12-19(18)28(32)33-8-3)26-24(34-23)15-22(30-7-2)17(5)27(26)31/h9-15,30-31H,6-8H2,1-5H3","CCOC(=O)c1ccccc1c1c2cc(C)c(=NCC)cc2oc2c1c(O)c(c(c2)NCC)C","BTMR1032","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4","143311;143310;143846","Rhodamine 6G;Rhodamine 6G- parent","989-38-8;NOCAS_43843","IWWWBRIIGAXLCJ-UHFFFAOYSA-N","AAUNJHCSNHHLAF-UHFFFAOYSA-N","InChI=1S/C28H30N2O4/c1-6-29-21-14-23-20(13-16(21)4)25(18-11-9-10-12-19(18)28(32)33-8-3)26-24(34-23)15-22(30-7-2)17(5)27(26)31/h9-15,30-31H,6-8H2,1-5H3","CCOC(=O)c1ccccc1c1c2cc(C)c(=NCC)cc2oc2c1c(O)c(c(c2)NCC)C","AAUNJHCSNHHLAF-UHFFFAOYSA-N","InChI=1S/C28H30N2O4/c1-6-29-21-14-23-20(13-16(21)4)25(18-11-9-10-12-19(18)28(32)33-8-3)26-24(34-23)15-22(30-7-2)17(5)27(26)31/h9-15,30-31H,6-8H2,1-5H3","CCOC(=O)c1ccccc1c1c2cc(C)c(=NCC)cc2oc2c1c(O)c(c(c2)NCC)C","C28H30N2O4",7.257,0,458.22055746,459.227833912,481.20977854,476.254383018,457.213281008,517.234410375999]
["BTM380",null,null,"AAUOLIBDUWRZHE-UHFFFAOYSA-N","InChI=1S/C36H20N2O7/c39-28-17-18(35(44)37-26-13-5-11-24-29(26)33(42)21-9-3-1-7-19(21)31(24)40)15-16-23(28)36(45)38-27-14-6-12-25-30(27)34(43)22-10-4-2-8-20(22)32(25)41/h1-17,39H,(H,37,44)(H,38,45)","OC(=Nc1cccc2c1C(=O)c1c(C2=O)cccc1)c1ccc(c(c1)O)C(=Nc1cccc2c1C(=O)c1c(C2=O)cccc1)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9;CYP3A4",109026,"N,N'-Bis(9,10-dihydro-9,10-dioxo-1-anthryl)terephthaldiamide","70321-14-1","SZIMOAXVGHVBAT-UHFFFAOYSA-N","AAUOLIBDUWRZHE-UHFFFAOYSA-N","InChI=1S/C36H20N2O7/c39-28-17-18(35(44)37-26-13-5-11-24-29(26)33(42)21-9-3-1-7-19(21)31(24)40)15-16-23(28)36(45)38-27-14-6-12-25-30(27)34(43)22-10-4-2-8-20(22)32(25)41/h1-17,39H,(H,37,44)(H,38,45)","OC(=Nc1cccc2c1C(=O)c1c(C2=O)cccc1)c1ccc(c(c1)O)C(=Nc1cccc2c1C(=O)c1c(C2=O)cccc1)O","AAUOLIBDUWRZHE-UHFFFAOYSA-N","InChI=1S/C36H20N2O7/c39-28-17-18(35(44)37-26-13-5-11-24-29(26)33(42)21-9-3-1-7-19(21)31(24)40)15-16-23(28)36(45)38-27-14-6-12-25-30(27)34(43)22-10-4-2-8-20(22)32(25)41/h1-17,39H,(H,37,44)(H,38,45)","OC(=Nc1cccc2c1C(=O)c1c(C2=O)cccc1)c1ccc(c(c1)O)C(=Nc1cccc2c1C(=O)c1c(C2=O)cccc1)O","C36H20N2O7",6.763,0,592.127051,593.134327452,615.11627208,610.160876558,591.119774548,651.140903916]
["BTM381",null,null,"AAUOZJWDWMALBD-QZQOTICOSA-N","InChI=1S/C17H20ClN3O4S/c1-26(24,25)14-6-7-16(15(18)10-14)21-20-13-4-2-12(3-5-13)17(11-23)19-8-9-22/h2-7,10,17,19,22-23H,8-9,11H2,1H3/b21-20+","OCCNC(c1ccc(cc1)/N=N/c1ccc(cc1Cl)S(=O)(=O)C)CO","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",136505,"2-[[4-[[2-chloro-4-(methylsulphonyl)phenyl]azo]phenyl]ethylamino]ethanol","93858-04-9","LSCRWPFZJSGWHE-UHFFFAOYSA-N","AAUOZJWDWMALBD-QZQOTICOSA-N","InChI=1S/C17H20ClN3O4S/c1-26(24,25)14-6-7-16(15(18)10-14)21-20-13-4-2-12(3-5-13)17(11-23)19-8-9-22/h2-7,10,17,19,22-23H,8-9,11H2,1H3/b21-20+","OCCNC(c1ccc(cc1)/N=N/c1ccc(cc1Cl)S(=O)(=O)C)CO","AAUOZJWDWMALBD-UHFFFAOYSA-N","InChI=1S/C17H20ClN3O4S/c1-26(24,25)14-6-7-16(15(18)10-14)21-20-13-4-2-12(3-5-13)17(11-23)19-8-9-22/h2-7,10,17,19,22-23H,8-9,11H2,1H3","OCCNC(c1ccc(cc1)N=Nc1ccc(cc1Cl)S(=O)(=O)C)CO","C17H20Cl1N3O4S1",1.979,0,397.08630459,398.093581042,420.07552567,415.120130148,396.079028138,456.100157505999]
["BTM382","2-Hydroxy-6-methoxybenzoic acid",null,"AAUQLHHARJUJEH-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3,(H,10,11)","COc1cccc(c1C(=O)O)O","BTMR0050;BTMR1045;BTMR0052;BTMR1131","Aldehyde oxidation;Hydroxylation of benzene on carbon ortho to electron donating group;O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2C19;CYP2D6;CYP3A4;CYP2A6;CYP2C9;CYP2E1;CYP2C8","108576;84444;21296","6-Methoxysalicylaldehyde;Benzoic acid, 2-methoxy-;2,6-Dimethoxybenzoic acid","700-44-7;579-75-9;1466-76-8","DZJPDDVDKXHRLF-UHFFFAOYSA-N;ILUJQPXNXACGAN-UHFFFAOYSA-N;MBIZFBDREVRUHY-UHFFFAOYSA-N","AAUQLHHARJUJEH-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3,(H,10,11)","COc1cccc(c1C(=O)O)O","AAUQLHHARJUJEH-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3,(H,10,11)","COc1cccc(c1C(=O)O)O","C8H8O4",1.575,0,168.042258736,169.049535188,191.031479816,186.076084294,167.034982284,227.056111651999]
["BTM383",null,null,"AAUSFTUVUYYFTD-UHFFFAOYSA-N","InChI=1S/C22H31N3O6/c1-29-18-14-17(15-19(30-2)22(18)31-3)6-7-20(26)24-10-12-25(28,13-11-24)16-21(27)23-8-4-5-9-23/h6-7,14-15H,4-5,8-13,16H2,1-3H3","COc1cc(C=CC(=O)N2CCN(=O)(CC2)CC(=O)N2CCCC2)cc(c1OC)OC","BTMR1099;BTMR1100","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine","CYP1A2;CYP2C19;CYP2D6;CYP3A4",40965,"Cinepazide","23887-46-9","RCUDFXMNPQNBDU-UHFFFAOYSA-N","AAUSFTUVUYYFTD-UHFFFAOYSA-N","InChI=1S/C22H31N3O6/c1-29-18-14-17(15-19(30-2)22(18)31-3)6-7-20(26)24-10-12-25(28,13-11-24)16-21(27)23-8-4-5-9-23/h6-7,14-15H,4-5,8-13,16H2,1-3H3","COc1cc(C=CC(=O)N2CCN(=O)(CC2)CC(=O)N2CCCC2)cc(c1OC)OC","AAUSFTUVUYYFTD-UHFFFAOYSA-N","InChI=1S/C22H31N3O6/c1-29-18-14-17(15-19(30-2)22(18)31-3)6-7-20(26)24-10-12-25(28,13-11-24)16-21(27)23-8-4-5-9-23/h6-7,14-15H,4-5,8-13,16H2,1-3H3","COc1cc(C=CC(=O)N2CCN(=O)(CC2)CC(=O)N2CCCC2)cc(c1OC)OC","C22H31N3O6",-0.621,0,433.221285742,434.228562194,456.210506822,451.2551113,432.21400929,492.235138658]
["BTM384",null,null,"AAUUEOOSZURILU-UHFFFAOYSA-N","InChI=1S/C20H36N4O5/c1-11(2)7-12(9-17(26)24-29)19(27)23-15(20(28)21-3)8-13-10-22-14-5-4-6-16(25)18(13)14/h11-16,18,22,25,29H,4-10H2,1-3H3,(H,21,28)(H,23,27)(H,24,26)","CN=C(C(N=C(C(CC(=NO)O)CC(C)C)O)CC1CNC2C1C(O)CCC2)O","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",19871,"ilomastat","142880-36-2","NITYDPDXAAFEIT-UHFFFAOYSA-N","PEEUZDAUSFLPDF-UHFFFAOYSA-N","InChI=1S/C20H36N4O5/c1-11(2)7-12(9-17(26)24-29)19(27)23-15(20(28)21-3)8-13-10-22-14-5-4-6-16(25)18(13)14/h11-18,22,25-26H,4-10H2,1-3H3,(H,21,28)(H,23,27)","CN=C(C(N=C(C(CC(N=O)O)CC(C)C)O)CC1CNC2C1C(O)CCC2)O","PEEUZDAUSFLPDF-UHFFFAOYSA-N","InChI=1S/C20H36N4O5/c1-11(2)7-12(9-17(26)24-29)19(27)23-15(20(28)21-3)8-13-10-22-14-5-4-6-16(25)18(13)14/h11-18,22,25-26H,4-10H2,1-3H3,(H,21,28)(H,23,27)","CN=C(C(N=C(C(CC(N=O)O)CC(C)C)O)CC1CNC2C1C(O)CCC2)O","C20H36N4O5",1.482,0,412.268570292,413.275846744,435.257791372,430.30239585,411.26129384,471.282423207999]
["BTM385",null,null,"AAUUSUXJEZFCNY-UHFFFAOYSA-N","InChI=1S/C13H15NO/c14-10-13(8-4-1-5-9-13)11-6-2-3-7-12(11)15/h2-3,6-7,15H,1,4-5,8-9H2","N#CC1(CCCCC1)c1ccccc1O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C19;CYP3A4;CYP2D6",37580,"1-Phenylcyclohexanecarbonitrile","2201-23-2","AUXIEQKHXAYAHG-UHFFFAOYSA-N","AAUUSUXJEZFCNY-UHFFFAOYSA-N","InChI=1S/C13H15NO/c14-10-13(8-4-1-5-9-13)11-6-2-3-7-12(11)15/h2-3,6-7,15H,1,4-5,8-9H2","N#CC1(CCCCC1)c1ccccc1O","AAUUSUXJEZFCNY-UHFFFAOYSA-N","InChI=1S/C13H15NO/c14-10-13(8-4-1-5-9-13)11-6-2-3-7-12(11)15/h2-3,6-7,15H,1,4-5,8-9H2","N#CC1(CCCCC1)c1ccccc1O","C13H15N1O1",3.445,0,201.11536411,202.122640562,224.10458519,219.149189668,200.108087658,260.129217026]
["BTM386",null,null,"AAUWDAJWLIJIKJ-UHFFFAOYSA-N","InChI=1S/C17H13N2O5S/c1-9-5-8-13-17(23-13)16(9)24-25(21,22)14-4-2-3-11-10(14)6-7-12(19-18)15(11)20/h2-8,13,17-18H,1H3/q+1","N=[N+]=C1C=Cc2c(C1=O)cccc2S(=O)(=O)OC1=C(C)C=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",123443,"o-Tolyl 6-diazo-5,6-dihydro-5-oxonaphthalene-1-sulphonate","83803-86-5","JYHIQDWBZYBXSR-UHFFFAOYSA-N","AAUWDAJWLIJIKJ-UHFFFAOYSA-N","InChI=1S/C17H13N2O5S/c1-9-5-8-13-17(23-13)16(9)24-25(21,22)14-4-2-3-11-10(14)6-7-12(19-18)15(11)20/h2-8,13,17-18H,1H3/q+1","N=[N+]=C1C=Cc2c(C1=O)cccc2S(=O)(=O)OC1=C(C)C=CC2C1O2","AAUWDAJWLIJIKJ-UHFFFAOYSA-N","InChI=1S/C17H13N2O5S/c1-9-5-8-13-17(23-13)16(9)24-25(21,22)14-4-2-3-11-10(14)6-7-12(19-18)15(11)20/h2-8,13,17-18H,1H3/q+1","N=[N+]=C1C=Cc2c(C1=O)cccc2S(=O)(=O)OC1=C(C)C=CC2C1O2","C17H13N2O5S1",1.339,1,357.054517266,358.061793718,380.043738346,375.088342824,356.047240814,416.068370181999]
["BTM387",null,null,"AAUXWEHOPKZMSP-UHFFFAOYSA-N","InChI=1S/C38H75N3O4/c1-4-5-6-7-8-9-10-11-14-17-20-23-26-29-37(44)39-31-33-41(36(3)43)34-32-40-38(45)30-27-24-21-18-15-12-13-16-19-22-25-28-35(2)42/h35,42H,4-34H2,1-3H3,(H,39,44)(H,40,45)","CCCCCCCCCCCCCCCC(=NCCN(C(=O)C)CCN=C(CCCCCCCCCCCCCC(O)C)O)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP3A4",127309,"N,N'-((Acetylimino)diethane-2,1-diyl)bishexadecan-1-amide","85187-59-3","XWMRAHYRLADCRD-UHFFFAOYSA-N","AAUXWEHOPKZMSP-UHFFFAOYSA-N","InChI=1S/C38H75N3O4/c1-4-5-6-7-8-9-10-11-14-17-20-23-26-29-37(44)39-31-33-41(36(3)43)34-32-40-38(45)30-27-24-21-18-15-12-13-16-19-22-25-28-35(2)42/h35,42H,4-34H2,1-3H3,(H,39,44)(H,40,45)","CCCCCCCCCCCCCCCC(=NCCN(C(=O)C)CCN=C(CCCCCCCCCCCCCC(O)C)O)O","AAUXWEHOPKZMSP-UHFFFAOYSA-N","InChI=1S/C38H75N3O4/c1-4-5-6-7-8-9-10-11-14-17-20-23-26-29-37(44)39-31-33-41(36(3)43)34-32-40-38(45)30-27-24-21-18-15-12-13-16-19-22-25-28-35(2)42/h35,42H,4-34H2,1-3H3,(H,39,44)(H,40,45)","CCCCCCCCCCCCCCCC(=NCCN(C(=O)C)CCN=C(CCCCCCCCCCCCCC(O)C)O)O","C38H75N3O4",13.114,0,637.57575791,638.583034362,660.56497899,655.609583468,636.568481458,696.589610825999]
["BTM388",null,null,"AAUYCVPPVPPCOW-UHFFFAOYSA-N","InChI=1S/C32H48O10/c1-17-29(36)24(38-4)13-27(40-17)42-21-7-10-31(16-33)20(12-21)5-6-23-22(31)8-9-30(3)28(19-11-26(35)39-15-19)25(41-18(2)34)14-32(23,30)37/h11,17,20-25,27-29,33,36-37H,5-10,12-16H2,1-4H3","COC1CC(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CC(C3C2=CC(=O)OC2)OC(=O)C)C)CO)OC(C1O)C","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4","69252;69251;69250","Oleandrin","465-16-7","JLPDBLFIVFSOCC-UHFFFAOYSA-N","AAUYCVPPVPPCOW-UHFFFAOYSA-N","InChI=1S/C32H48O10/c1-17-29(36)24(38-4)13-27(40-17)42-21-7-10-31(16-33)20(12-21)5-6-23-22(31)8-9-30(3)28(19-11-26(35)39-15-19)25(41-18(2)34)14-32(23,30)37/h11,17,20-25,27-29,33,36-37H,5-10,12-16H2,1-4H3","COC1CC(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CC(C3C2=CC(=O)OC2)OC(=O)C)C)CO)OC(C1O)C","AAUYCVPPVPPCOW-UHFFFAOYSA-N","InChI=1S/C32H48O10/c1-17-29(36)24(38-4)13-27(40-17)42-21-7-10-31(16-33)20(12-21)5-6-23-22(31)8-9-30(3)28(19-11-26(35)39-15-19)25(41-18(2)34)14-32(23,30)37/h11,17,20-25,27-29,33,36-37H,5-10,12-16H2,1-4H3","COC1CC(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CC(C3C2=CC(=O)OC2)OC(=O)C)C)CO)OC(C1O)C","C32H48O10",2.127,0,592.324747736,593.332024188,615.313968816,610.358573294,591.317471284,651.338600652]
["BTM389",null,null,"AAUYKMJLCZEZOS-UHFFFAOYSA-M","InChI=1S/C18H36O3.Al/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);/q;+1/p-1","CC(CCCCCCCCCCCCCCCC(=O)[O-])O.[AlH3+]","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2E1",109171,"Aluminium monostearate","7047-84-9","RMHMCAVBXYSACO-UHFFFAOYSA-M","PTVGKJVFBQGJRQ-UHFFFAOYSA-N","InChI=1S/C18H36O3.Al.3H/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21;;;;/h17,19H,2-16H2,1H3,(H,20,21);;;;/q;+1;;;","CC(CCCCCCCCCCCCCCCC(=O)O)O.[AlH3+]","PTVGKJVFBQGJRQ-UHFFFAOYSA-N","InChI=1S/C18H36O3.Al.3H/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21;;;;/h17,19H,2-16H2,1H3,(H,20,21);;;;/q;+1;;;","CC(CCCCCCCCCCCCCCCC(=O)O)O.[AlH3+]","C18H39Al1O3",6.83399999999999,1,330.271458738,331.27873519,353.260679818,348.305284296,329.264182286,389.285311653999]
["BTM390",null,null,"AAVCDHKBISPKNP-NHFJDJAPSA-N","InChI=1S/C42H63NO8/c1-25-9-8-10-34-39(14-11-26(2)24-43-34)15-17-41(35-21-28(4)36(45)47-35)38(7,50-41)33(39)20-27(3)31(44)22-32-29(5)23-40(49-32)16-18-42(51-40)37(6,46)13-12-30(19-25)48-42/h20,26,28-33,35,44,46H,1,8-19,21-24H2,2-7H3/b27-20+","CC1CN=C2C3(CC1)CCC1(C(C3/C=C(\\C)/C(O)CC3OC4(CC3C)OC3(OC(CC(=C)CCC2)CCC3(C)O)CC4)(C)O1)C1CC(C(=O)O1)C","BTMR0110","Epoxidation of alkene","CYP3A4",144561,"Spirolide B","NA","OAUJUGKOYSWZJH-UHFFFAOYSA-N","AAVCDHKBISPKNP-UHFFFAOYSA-N","InChI=1S/C42H63NO8/c1-25-9-8-10-34-39(14-11-26(2)24-43-34)15-17-41(35-21-28(4)36(45)47-35)38(7,50-41)33(39)20-27(3)31(44)22-32-29(5)23-40(49-32)16-18-42(51-40)37(6,46)13-12-30(19-25)48-42/h20,26,28-33,35,44,46H,1,8-19,21-24H2,2-7H3","CC1CN=C2C3(CC1)CCC1(C(C3C=C(C)C(O)CC3OC4(CC3C)OC3(OC(CC(=C)CCC2)CCC3(C)O)CC4)(C)O1)C1CC(C(=O)O1)C","AAVCDHKBISPKNP-UHFFFAOYSA-N","InChI=1S/C42H63NO8/c1-25-9-8-10-34-39(14-11-26(2)24-43-34)15-17-41(35-21-28(4)36(45)47-35)38(7,50-41)33(39)20-27(3)31(44)22-32-29(5)23-40(49-32)16-18-42(51-40)37(6,46)13-12-30(19-25)48-42/h20,26,28-33,35,44,46H,1,8-19,21-24H2,2-7H3","CC1CN=C2C3(CC1)CCC1(C(C3C=C(C)C(O)CC3OC4(CC3C)OC3(OC(CC(=C)CCC2)CCC3(C)O)CC4)(C)O1)C1CC(C(=O)O1)C","C42H63N1O8",4.447,0,709.455367986,710.462644438,732.444589066,727.489193544,708.448091534,768.469220902]
["BTM391",null,null,"AAVGKEVJRQPVAH-UHFFFAOYSA-N","InChI=1S/C11H14NO4S/c1-9-3-5-11(6-4-9)17(14,15)16-8-10(13)7-12-2/h2-6,10,13H,7-8H2,1H3/q+1","OC(C[N+]#C)COS(=O)(=O)c1ccc(cc1)C","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP3A4",112235,"3-Isocyanopropyl toluene-p-sulphonate","72548-55-1","QYVORKVSSXARNF-UHFFFAOYSA-N","AAVGKEVJRQPVAH-UHFFFAOYSA-N","InChI=1S/C11H14NO4S/c1-9-3-5-11(6-4-9)17(14,15)16-8-10(13)7-12-2/h2-6,10,13H,7-8H2,1H3/q+1","OC(C[N+]#C)COS(=O)(=O)c1ccc(cc1)C","AAVGKEVJRQPVAH-UHFFFAOYSA-N","InChI=1S/C11H14NO4S/c1-9-3-5-11(6-4-9)17(14,15)16-8-10(13)7-12-2/h2-6,10,13H,7-8H2,1H3/q+1","OC(C[N+]#C)COS(=O)(=O)c1ccc(cc1)C","C11H14N1O4S1",0.15,1,256.064353668,257.07163012,279.053574748,274.098179226,255.057077216,315.078206584]
["BTM392","(2-methyloxiran-2-yl)methanol","872-30-0","AAVHHYWBSVSPPN-UHFFFAOYSA-N","InChI=1S/C4H8O2/c1-4(2-5)3-6-4/h5H,2-3H2,1H3","CC1(CO)CO1","BTMR0109;BTMR0054","Epoxidation of alkene;Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2C9;CYP2E1","73625;81359","2-methylprop-2-en-1-ol;2,2-dimethyloxirane","513-42-8;558-30-5","BYDRTKVGBRTTIT-UHFFFAOYSA-N;GELKGHVAFRCJNA-UHFFFAOYSA-N","AAVHHYWBSVSPPN-UHFFFAOYSA-N","InChI=1S/C4H8O2/c1-4(2-5)3-6-4/h5H,2-3H2,1H3","CC1(CO)CO1","AAVHHYWBSVSPPN-UHFFFAOYSA-N","InChI=1S/C4H8O2/c1-4(2-5)3-6-4/h5H,2-3H2,1H3","CC1(CO)CO1","C4H8O2",-0.445,0,88.052429496,89.059705948,111.041650576,106.086255054,87.045153044,147.066282411999]
["BTM393",null,null,"AAVKIXJCGSWKJV-UHFFFAOYSA-N","InChI=1S/C18H19NO6/c1-9-8-14-17(25-14)15(16(9)22)18(23-11(3)21)24-13-6-4-12(5-7-13)19-10(2)20/h4-8,14,17-18,22H,1-3H3,(H,19,20)","CC(=O)OC(C1=C(O)C(=CC2C1O2)C)Oc1ccc(cc1)N=C(O)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C9;CYP2C19;CYP3A4",108116,"4-(Acetylamino)phenyl 3-methyl-o-acetylsalicylate","69705-27-7","UXLKZTQSLABHLX-UHFFFAOYSA-N","HGCHWCXSNOIFPK-UHFFFAOYSA-N","InChI=1S/C18H19NO6/c1-9-8-14-17(25-14)15(16(9)22)18(23-11(3)21)24-13-6-4-12(5-7-13)19-10(2)20/h4-8,14-15,17-18H,1-3H3,(H,19,20)","CC(=O)OC(C1C2OC2C=C(C1=O)C)Oc1ccc(cc1)N=C(O)C","HGCHWCXSNOIFPK-UHFFFAOYSA-N","InChI=1S/C18H19NO6/c1-9-8-14-17(25-14)15(16(9)22)18(23-11(3)21)24-13-6-4-12(5-7-13)19-10(2)20/h4-8,14-15,17-18H,1-3H3,(H,19,20)","CC(=O)OC(C1C2OC2C=C(C1=O)C)Oc1ccc(cc1)N=C(O)C","C18H19N1O6",1.358,0,345.121237338,346.12851379,368.110458418,363.155062896,344.113960886,404.135090254]
["BTM394",null,null,"AAVMGRPGPSSZBQ-UHFFFAOYSA-N","InChI=1S/C18H27NO7/c1-10(2)13-15(21)26-12-5-7-19-6-4-11(14(12)19)8-25-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3","OCC1(O)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)O)C(C)C)CC3","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",79965,"Trichodesmine","548-90-3","SOODLZHDDSGRKL-UHFFFAOYSA-N","AAVMGRPGPSSZBQ-UHFFFAOYSA-N","InChI=1S/C18H27NO7/c1-10(2)13-15(21)26-12-5-7-19-6-4-11(14(12)19)8-25-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3","OCC1(O)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)O)C(C)C)CC3","AAVMGRPGPSSZBQ-UHFFFAOYSA-N","InChI=1S/C18H27NO7/c1-10(2)13-15(21)26-12-5-7-19-6-4-11(14(12)19)8-25-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3","OCC1(O)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)O)C(C)C)CC3","C18H27N1O7",0.821,0,369.178752214,370.186028666,392.167973294,387.212577772,368.171475762,428.19260513]
["BTM395",null,null,"AAVOXHIESRJQIH-ZYNOUAOYSA-N","InChI=1S/C20H19ClN4O5/c1-29-8-2-7-22-14-5-6-16(18-12(14)10-17-20(30-17)19(18)26)24-23-15-4-3-11(25(27)28)9-13(15)21/h3-6,9-10,17-18,20,23H,2,7-8H2,1H3/b22-14+,24-16?","COCCC/N=C/1\\C=CC(=NNc2ccc(cc2Cl)N(=O)=O)C2C1=CC1OC1C2=O","BTMR0110","Epoxidation of alkene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",114918,"8-[(2-chloro-4-nitrophenyl)azo]-5-[(3-methoxypropyl)amino]-1-naphthol","74839-55-7","ZKNOFPARLHVOFW-UHFFFAOYSA-N","SUDNKVZEIFZNIK-OEGUDMMCSA-N","InChI=1S/C20H19ClN4O5/c1-29-8-2-7-22-14-5-6-16(18-12(14)10-17-20(30-17)19(18)26)24-23-15-4-3-11(25(27)28)9-13(15)21/h3-6,9-10,16-18,20H,2,7-8H2,1H3/b22-14+,24-23+","COCCC/N=C/1\\C=CC(C2C1=CC1OC1C2=O)/N=N/c1ccc(cc1Cl)[N+](=O)[O-]","SUDNKVZEIFZNIK-UHFFFAOYSA-N","InChI=1S/C20H19ClN4O5/c1-29-8-2-7-22-14-5-6-16(18-12(14)10-17-20(30-17)19(18)26)24-23-15-4-3-11(25(27)28)9-13(15)21/h3-6,9-10,16-18,20H,2,7-8H2,1H3","COCCCN=C1C=CC(C2C1=CC1OC1C2=O)N=Nc1ccc(cc1Cl)[N+](=O)[O-]","C20H19Cl1N4O5",2.145,0,430.104397458,431.11167391,453.093618538,448.138223016,429.097121006,489.118250374]
["BTM396",null,null,"AAVPYTLXEZDVFU-UHFFFAOYSA-N","InChI=1S/C11H13ClO2/c1-8(13)2-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,13H,2,7H2,1H3","CC(CCC(=O)c1ccc(cc1)Cl)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",42902,"4'-Chlorovalerophenone","25017-08-7","XMUGWCSIQUJOFA-UHFFFAOYSA-N","AAVPYTLXEZDVFU-UHFFFAOYSA-N","InChI=1S/C11H13ClO2/c1-8(13)2-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,13H,2,7H2,1H3","CC(CCC(=O)c1ccc(cc1)Cl)O","AAVPYTLXEZDVFU-UHFFFAOYSA-N","InChI=1S/C11H13ClO2/c1-8(13)2-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,13H,2,7H2,1H3","CC(CCC(=O)c1ccc(cc1)Cl)O","C11H13Cl1O2",2.46,0,212.060407366,213.067683818,235.049628446,230.094232924,211.053130914,271.074260282]
["BTM397",null,null,"AAVQXNDZARXWDE-UHFFFAOYSA-N","InChI=1S/C17H29NO4S2/c1-5-9-11-21-15(19)13-14(16(20)22-12-10-6-2)24-17(23)18(7-3)8-4/h5,14H,1,6-13H2,2-4H3","CCCCOC(=O)C(SC(=S)N(CC)CC)CC(=O)OCCC=C","BTMR1190","Terminal desaturation","CYP3A4",109489,"Dibutyl [[(diethylamino)thioxomethyl]thio]succinate","70715-09-2","PWMKDAYGQYJJMT-UHFFFAOYSA-N","AAVQXNDZARXWDE-UHFFFAOYSA-N","InChI=1S/C17H29NO4S2/c1-5-9-11-21-15(19)13-14(16(20)22-12-10-6-2)24-17(23)18(7-3)8-4/h5,14H,1,6-13H2,2-4H3","CCCCOC(=O)C(SC(=S)N(CC)CC)CC(=O)OCCC=C","AAVQXNDZARXWDE-UHFFFAOYSA-N","InChI=1S/C17H29NO4S2/c1-5-9-11-21-15(19)13-14(16(20)22-12-10-6-2)24-17(23)18(7-3)8-4/h5,14H,1,6-13H2,2-4H3","CCCCOC(=O)C(SC(=S)N(CC)CC)CC(=O)OCCC=C","C17H29N1O4S2",3.651,0,375.153799878,376.16107633,398.143020958,393.187625436,374.146523426,434.167652794]
["BTM398",null,null,"AAVRQGQFUXTVDH-UHFFFAOYSA-N","InChI=1S/C22H27ClF2O4/c1-20-8-18(25)22(23)14(13(20)5-11(9-26)19(20)17(29)10-27)7-16(24)15-6-12(28)3-4-21(15,22)2/h3-4,6,11,13-14,16,18-19,26-27H,5,7-10H2,1-2H3","OCC1CC2C(C1C(=O)CO)(C)CC(C1(C2CC(F)C2=CC(=O)C=CC12C)Cl)F","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",41687,"HALOCORTOLONE","24320-27-2","MBRXSOUHUFBPQC-UHFFFAOYSA-N","AAVRQGQFUXTVDH-UHFFFAOYSA-N","InChI=1S/C22H27ClF2O4/c1-20-8-18(25)22(23)14(13(20)5-11(9-26)19(20)17(29)10-27)7-16(24)15-6-12(28)3-4-21(15,22)2/h3-4,6,11,13-14,16,18-19,26-27H,5,7-10H2,1-2H3","OCC1CC2C(C1C(=O)CO)(C)CC(C1(C2CC(F)C2=CC(=O)C=CC12C)Cl)F","AAVRQGQFUXTVDH-UHFFFAOYSA-N","InChI=1S/C22H27ClF2O4/c1-20-8-18(25)22(23)14(13(20)5-11(9-26)19(20)17(29)10-27)7-16(24)15-6-12(28)3-4-21(15,22)2/h3-4,6,11,13-14,16,18-19,26-27H,5,7-10H2,1-2H3","OCC1CC2C(C1C(=O)CO)(C)CC(C1(C2CC(F)C2=CC(=O)C=CC12C)Cl)F","C22H27Cl1F2O4",1.975,0,428.156593454,429.163869906,451.145814534,446.190419012,427.149317002,487.17044637]
["BTM399",null,null,"AAVSIRMHXKMLSS-UHFFFAOYSA-N","InChI=1S/C15H19ClN2O2/c1-4-12-7-6-8-13(5-2)15(12)18(14(20)9-16)10-17-11(3)19/h4,6-8H,1,5,9-10H2,2-3H3,(H,17,19)","ClCC(=O)N(c1c(CC)cccc1C=C)CN=C(O)C","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",64311,"Amidochlor","40164-67-8","QTGVGIVRLSGTJJ-UHFFFAOYSA-N","AAVSIRMHXKMLSS-UHFFFAOYSA-N","InChI=1S/C15H19ClN2O2/c1-4-12-7-6-8-13(5-2)15(12)18(14(20)9-16)10-17-11(3)19/h4,6-8H,1,5,9-10H2,2-3H3,(H,17,19)","ClCC(=O)N(c1c(CC)cccc1C=C)CN=C(O)C","AAVSIRMHXKMLSS-UHFFFAOYSA-N","InChI=1S/C15H19ClN2O2/c1-4-12-7-6-8-13(5-2)15(12)18(14(20)9-16)10-17-11(3)19/h4,6-8H,1,5,9-10H2,2-3H3,(H,17,19)","ClCC(=O)N(c1c(CC)cccc1C=C)CN=C(O)C","C15H19Cl1N2O2",3.126,0,294.113505578,295.12078203,317.102726658,312.147331136,293.106229126,353.127358493999]
["BTM400",null,null,"AAVSKSJSHYGBRI-UHFFFAOYSA-N","InChI=1S/C17H15NO8S2/c18-10-3-1-9(2-4-10)17(20)16-13-7-11(27(21,22)23)8-14(19)12(13)5-6-15(16)28(24,25)26/h1-8,17,19-20H,18H2,(H,21,22,23)(H,24,25,26)","Nc1ccc(cc1)C(c1c2cc(cc(c2ccc1S(=O)(=O)O)O)S(=O)(=O)O)O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",110485,"4-aminobenzoyl-5-hydroxynaphthalene-2,7-disulphonic acid","71436-94-7","QTTDHYAZGXNZRV-UHFFFAOYSA-N","AAVSKSJSHYGBRI-UHFFFAOYSA-N","InChI=1S/C17H15NO8S2/c18-10-3-1-9(2-4-10)17(20)16-13-7-11(27(21,22)23)8-14(19)12(13)5-6-15(16)28(24,25)26/h1-8,17,19-20H,18H2,(H,21,22,23)(H,24,25,26)","Nc1ccc(cc1)C(c1c2cc(cc(c2ccc1S(=O)(=O)O)O)S(=O)(=O)O)O","AAVSKSJSHYGBRI-UHFFFAOYSA-N","InChI=1S/C17H15NO8S2/c18-10-3-1-9(2-4-10)17(20)16-13-7-11(27(21,22)23)8-14(19)12(13)5-6-15(16)28(24,25)26/h1-8,17,19-20H,18H2,(H,21,22,23)(H,24,25,26)","Nc1ccc(cc1)C(c1c2cc(cc(c2ccc1S(=O)(=O)O)O)S(=O)(=O)O)O","C17H15N1O8S2",0.0169999999999997,0,425.02390791,426.031184362,448.01312899,443.057733468,424.016631458,484.037760825999]
["BTM401",null,null,"AAVWYCOLQHEFLQ-UHFFFAOYSA-N","InChI=1S/C15H16N2O2/c1-2-17(13-8-6-12(16)7-9-13)15(19)11-4-3-5-14(18)10-11/h3-10,18H,2,16H2,1H3","CCN(C(=O)c1cccc(c1)O)c1ccc(cc1)N","BTMR1033","m-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",96596,"N-(4-Aminophenyl)-N-ethylbenzamide","6471-31-4","AODKHJGVTCIHMR-UHFFFAOYSA-N","AAVWYCOLQHEFLQ-UHFFFAOYSA-N","InChI=1S/C15H16N2O2/c1-2-17(13-8-6-12(16)7-9-13)15(19)11-4-3-5-14(18)10-11/h3-10,18H,2,16H2,1H3","CCN(C(=O)c1cccc(c1)O)c1ccc(cc1)N","AAVWYCOLQHEFLQ-UHFFFAOYSA-N","InChI=1S/C15H16N2O2/c1-2-17(13-8-6-12(16)7-9-13)15(19)11-4-3-5-14(18)10-11/h3-10,18H,2,16H2,1H3","CCN(C(=O)c1cccc(c1)O)c1ccc(cc1)N","C15H16N2O2",2.335,0,256.121177772,257.128454224,279.110398852,274.15500333,255.11390132,315.135030688]
["BTM402","1-chloro-2-prop-1-en-2-ylbenzene",null,"AAVXAQDZDGZZAO-UHFFFAOYSA-N","InChI=1S/C9H9Cl/c1-7(2)8-5-3-4-6-9(8)10/h3-6H,1H2,2H3","CC(=C)c1ccccc1Cl","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP3A4",35643,"o-Chlorocumene","2077-13-6","RNEMUWDQJSRDMQ-UHFFFAOYSA-N","AAVXAQDZDGZZAO-UHFFFAOYSA-N","InChI=1S/C9H9Cl/c1-7(2)8-5-3-4-6-9(8)10/h3-6H,1H2,2H3","CC(=C)c1ccccc1Cl","AAVXAQDZDGZZAO-UHFFFAOYSA-N","InChI=1S/C9H9Cl/c1-7(2)8-5-3-4-6-9(8)10/h3-6H,1H2,2H3","CC(=C)c1ccccc1Cl","C9H9Cl1",3.762,0,152.039277998,153.04655445,175.028499078,170.073103556,151.032001546,211.053130913999]
["BTM403",null,null,"AAWBODGYIHSRBB-UHFFFAOYSA-N","InChI=1S/C19H25NO4/c21-15-2-1-11(8-16(15)22)3-4-20-18(24)19-9-12-5-13(10-19)7-14(6-12)17(19)23/h1-2,8,12-14,17,21-23H,3-7,9-10H2,(H,20,24)","Oc1cc(CCN=C(C23CC4CC(C2)CC(C3O)C4)O)ccc1O","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2C19;CYP2D6;CYP3A4",64035,"Dopamantine","39907-68-1","ZWKFENYDXISLGK-UHFFFAOYSA-N","AAWBODGYIHSRBB-UHFFFAOYSA-N","InChI=1S/C19H25NO4/c21-15-2-1-11(8-16(15)22)3-4-20-18(24)19-9-12-5-13(10-19)7-14(6-12)17(19)23/h1-2,8,12-14,17,21-23H,3-7,9-10H2,(H,20,24)","Oc1cc(CCN=C(C23CC4CC(C2)CC(C3O)C4)O)ccc1O","AAWBODGYIHSRBB-UHFFFAOYSA-N","InChI=1S/C19H25NO4/c21-15-2-1-11(8-16(15)22)3-4-20-18(24)19-9-12-5-13(10-19)7-14(6-12)17(19)23/h1-2,8,12-14,17,21-23H,3-7,9-10H2,(H,20,24)","Oc1cc(CCN=C(C23CC4CC(C2)CC(C3O)C4)O)ccc1O","C19H25N1O4",3.069,0,331.17835829,332.185634742,354.16757937,349.212183848,330.171081838,390.192211205999]
["BTM404",null,null,"AAWCFNMOPJFBMO-UHFFFAOYSA-N","InChI=1S/C19H21NO2/c1-13(12-20-9-5-2-6-10-20)17(21)16-11-14-7-3-4-8-15(14)18-19(16)22-18/h3-4,7-8,11,13H,2,5-6,9-10,12H2,1H3","CC(C(=O)c1cc2ccccc2c2c1O2)CN1CCCCC1","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",112307,"2-methyl-1-(2-naphthyl)-3-piperidinopropan-1-one hydrochloride","72637-22-0","LXVDVJZMLNKYOG-UHFFFAOYSA-N","AAWCFNMOPJFBMO-UHFFFAOYSA-N","InChI=1S/C19H21NO2/c1-13(12-20-9-5-2-6-10-20)17(21)16-11-14-7-3-4-8-15(14)18-19(16)22-18/h3-4,7-8,11,13H,2,5-6,9-10,12H2,1H3","CC(C(=O)c1cc2ccccc2c2c1O2)CN1CCCCC1","AAWCFNMOPJFBMO-UHFFFAOYSA-N","InChI=1S/C19H21NO2/c1-13(12-20-9-5-2-6-10-20)17(21)16-11-14-7-3-4-8-15(14)18-19(16)22-18/h3-4,7-8,11,13H,2,5-6,9-10,12H2,1H3","CC(C(=O)c1cc2ccccc2c2c1O2)CN1CCCCC1","C19H21N1O2",3.464,0,295.157228922,296.164505374,318.146450002,313.19105448,294.14995247,354.171081837999]
["BTM405",null,null,"AAWFBGIMHUEXIE-UHFFFAOYSA-N","InChI=1S/C11H8O5/c12-7-3-1-2-5-9(7)8(13)4-6(10(5)14)11(15)16/h1-4,12-14H,(H,15,16)","OC(=O)c1cc(O)c2c(c1O)cccc2O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C19;CYP3A4",53278,"1,4-Dihydroxy-2-naphthoic acid","31519-22-9","VOJUXHHACRXLTD-UHFFFAOYSA-N","AAWFBGIMHUEXIE-UHFFFAOYSA-N","InChI=1S/C11H8O5/c12-7-3-1-2-5-9(7)8(13)4-6(10(5)14)11(15)16/h1-4,12-14H,(H,15,16)","OC(=O)c1cc(O)c2c(c1O)cccc2O","AAWFBGIMHUEXIE-UHFFFAOYSA-N","InChI=1S/C11H8O5/c12-7-3-1-2-5-9(7)8(13)4-6(10(5)14)11(15)16/h1-4,12-14H,(H,15,16)","OC(=O)c1cc(O)c2c(c1O)cccc2O","C11H8O5",2.114,0,220.037173356,221.044449808,243.026394436,238.070998914,219.029896904,279.051026272]
["BTM406",null,null,"AAWFOFYURKIWNW-UHFFFAOYSA-N","InChI=1S/C14H19NO2/c1-5-17-13-6-10-9(2)8-14(3,4)15-11(10)7-12(13)16/h6-8,15-16H,5H2,1-4H3","CCOc1cc2C(=CC(Nc2cc1O)(C)C)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",133402,"Ethoxyquin","91-53-2","DECIPOUIJURFOJ-UHFFFAOYSA-N","AAWFOFYURKIWNW-UHFFFAOYSA-N","InChI=1S/C14H19NO2/c1-5-17-13-6-10-9(2)8-14(3,4)15-11(10)7-12(13)16/h6-8,15-16H,5H2,1-4H3","CCOc1cc2C(=CC(Nc2cc1O)(C)C)C","AAWFOFYURKIWNW-UHFFFAOYSA-N","InChI=1S/C14H19NO2/c1-5-17-13-6-10-9(2)8-14(3,4)15-11(10)7-12(13)16/h6-8,15-16H,5H2,1-4H3","CCOc1cc2C(=CC(Nc2cc1O)(C)C)C","C14H19N1O2",2.64999999999999,0,233.141578858,234.14885531,256.130799938,251.175404416,232.134302406,292.155431773999]
["BTM407",null,null,"AAWPLINYVIPRIA-UHFFFAOYSA-N","InChI=1S/C14H10O4/c15-11-6-10-9(13(17)14(11)18)5-7-3-1-2-4-8(7)12(10)16/h1-6,15-18H","Oc1c(O)cc2c(c1O)cc1c(c2O)cccc1","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",84190,"anthrarobin","577-33-3","TZIQWQARHPGHIG-UHFFFAOYSA-N","AAWPLINYVIPRIA-UHFFFAOYSA-N","InChI=1S/C14H10O4/c15-11-6-10-9(13(17)14(11)18)5-7-3-1-2-4-8(7)12(10)16/h1-6,15-18H","Oc1c(O)cc2c(c1O)cc1c(c2O)cccc1","AAWPLINYVIPRIA-UHFFFAOYSA-N","InChI=1S/C14H10O4/c15-11-6-10-9(13(17)14(11)18)5-7-3-1-2-4-8(7)12(10)16/h1-6,15-18H","Oc1c(O)cc2c(c1O)cc1c(c2O)cccc1","C14H10O4",3.52,0,242.0579088,243.065185252,265.04712988,260.091734358,241.050632348,301.071761715999]
["BTM408",null,null,"AAWQECRMXAFZKH-UHFFFAOYSA-N","InChI=1S/C11H16O2/c1-8-3-5-10(6-4-8)11(13)7-9(2)12/h3-6,9,11-13H,7H2,1-2H3","CC(CC(c1ccc(cc1)C)O)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2C9;CYP3A4",92936,"p-methyl-a-propylbenzyl alcohol","6282-37-7","QTJVYHSODWHIMO-UHFFFAOYSA-N","AAWQECRMXAFZKH-UHFFFAOYSA-N","InChI=1S/C11H16O2/c1-8-3-5-10(6-4-8)11(13)7-9(2)12/h3-6,9,11-13H,7H2,1-2H3","CC(CC(c1ccc(cc1)C)O)O","AAWQECRMXAFZKH-UHFFFAOYSA-N","InChI=1S/C11H16O2/c1-8-3-5-10(6-4-8)11(13)7-9(2)12/h3-6,9,11-13H,7H2,1-2H3","CC(CC(c1ccc(cc1)C)O)O","C11H16O2",1.86,0,180.115029752,181.122306204,203.104250832,198.14885531,179.1077533,239.128882667999]
["BTM409",null,null,"AAWSGWLBHZZNDW-UHFFFAOYSA-N","InChI=1S/C10H10O3/c1-10(2)8-5-6(11)3-4-7(8)9(12)13-10/h3-5,11H,1-2H3","Oc1ccc2c(c1)C(C)(C)OC2=O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2E1;CYP3A4",27896,"3,3-Dimethylphthalide","1689-09-4","YFBZUWUJSCLVST-UHFFFAOYSA-N","AAWSGWLBHZZNDW-UHFFFAOYSA-N","InChI=1S/C10H10O3/c1-10(2)8-5-6(11)3-4-7(8)9(12)13-10/h3-5,11H,1-2H3","Oc1ccc2c(c1)C(C)(C)OC2=O","AAWSGWLBHZZNDW-UHFFFAOYSA-N","InChI=1S/C10H10O3/c1-10(2)8-5-6(11)3-4-7(8)9(12)13-10/h3-5,11H,1-2H3","Oc1ccc2c(c1)C(C)(C)OC2=O","C10H10O3",1.876,0,178.06299418,179.070270632,201.05221526,196.096819738,177.055717728,237.076847096]
["BTM410",null,null,"AAWSIWJHZMDZSQ-UHFFFAOYSA-N","InChI=1S/C13H16O4/c1-13(2)16-10-5-7-3-4-9(14)12(15)8(7)6-11(10)17-13/h3-4,10-11,14-15H,5-6H2,1-2H3","Oc1ccc2c(c1O)CC1C(C2)OC(O1)(C)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C9;CYP2C19;CYP3A4",75084,"cis-3a,4,9,9a-tetrahydro-2,2-dimethylnaphtho[2,3-d]-1,3-dioxol-5-ol","52187-19-6","VHQZRMCDYDICCK-UHFFFAOYSA-N","AAWSIWJHZMDZSQ-UHFFFAOYSA-N","InChI=1S/C13H16O4/c1-13(2)16-10-5-7-3-4-9(14)12(15)8(7)6-11(10)17-13/h3-4,10-11,14-15H,5-6H2,1-2H3","Oc1ccc2c(c1O)CC1C(C2)OC(O1)(C)C","AAWSIWJHZMDZSQ-UHFFFAOYSA-N","InChI=1S/C13H16O4/c1-13(2)16-10-5-7-3-4-9(14)12(15)8(7)6-11(10)17-13/h3-4,10-11,14-15H,5-6H2,1-2H3","Oc1ccc2c(c1O)CC1C(C2)OC(O1)(C)C","C13H16O4",1.771,0,236.104858992,237.112135444,259.094080072,254.13868455,235.09758254,295.118711907999]
["BTM411",null,null,"AAWSONPMBQEAAG-UHFFFAOYSA-N","InChI=1S/C19H14N2OS/c22-17-9-8-13-6-7-14(10-15(13)11-17)18-12-20-19(23-18)21-16-4-2-1-3-5-16/h1-12,22H,(H,20,21)","Oc1ccc2c(c1)cc(cc2)c1cnc(s1)Nc1ccccc1","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",85376,"[Name confidential or not available]","5850-61-3","TVVDWGBOCJLEQF-UHFFFAOYSA-N","AAWSONPMBQEAAG-UHFFFAOYSA-N","InChI=1S/C19H14N2OS/c22-17-9-8-13-6-7-14(10-15(13)11-17)18-12-20-19(23-18)21-16-4-2-1-3-5-16/h1-12,22H,(H,20,21)","Oc1ccc2c(c1)cc(cc2)c1cnc(s1)Nc1ccccc1","AAWSONPMBQEAAG-UHFFFAOYSA-N","InChI=1S/C19H14N2OS/c22-17-9-8-13-6-7-14(10-15(13)11-17)18-12-20-19(23-18)21-16-4-2-1-3-5-16/h1-12,22H,(H,20,21)","Oc1ccc2c(c1)cc(cc2)c1cnc(s1)Nc1ccccc1","C19H14N2O1S1",4.231,0,318.082683818,319.08996027,341.071904898,336.116509376,317.075407366,377.096536733999]
["BTM412",null,null,"AAWVNRCUNYNEMQ-UHFFFAOYSA-N","InChI=1S/C23H28Cl2O6/c1-12(26)31-11-19(29)22(30)7-5-14-15-9-17(28)16-8-13(27)4-6-20(16,2)23(15,25)18(24)10-21(14,22)3/h4,6,8,14-15,17-18,28,30H,5,7,9-11H2,1-3H3","CC(=O)OCC(=O)C1(O)CCC2C1(C)CC(Cl)C1(C2CC(C2=CC(=O)C=CC12C)O)Cl","BTMR0402;BTMR0071;BTMR1057","6-Hydroxylation of sterol;Allylic hydroxylation;Hydroxylation of carbon gamma to conjugated carbonyl","CYP3A4",119042,"Dichlorisone 21-acetate","79-61-8","YNNURTVKPVJVEI-UHFFFAOYSA-N","AAWVNRCUNYNEMQ-UHFFFAOYSA-N","InChI=1S/C23H28Cl2O6/c1-12(26)31-11-19(29)22(30)7-5-14-15-9-17(28)16-8-13(27)4-6-20(16,2)23(15,25)18(24)10-21(14,22)3/h4,6,8,14-15,17-18,28,30H,5,7,9-11H2,1-3H3","CC(=O)OCC(=O)C1(O)CCC2C1(C)CC(Cl)C1(C2CC(C2=CC(=O)C=CC12C)O)Cl","AAWVNRCUNYNEMQ-UHFFFAOYSA-N","InChI=1S/C23H28Cl2O6/c1-12(26)31-11-19(29)22(30)7-5-14-15-9-17(28)16-8-13(27)4-6-20(16,2)23(15,25)18(24)10-21(14,22)3/h4,6,8,14-15,17-18,28,30H,5,7,9-11H2,1-3H3","CC(=O)OCC(=O)C1(O)CCC2C1(C)CC(Cl)C1(C2CC(C2=CC(=O)C=CC12C)O)Cl","C23H28Cl2O6",1.625,0,470.126294036,471.133570488,493.115515116,488.160119594,469.119017584,529.140146952]
["BTM413",null,null,"AAWWBACLBSYETN-KAVGSWPWSA-N","InChI=1S/C22H22O6/c1-27-20-11-13(3-6-18(20)24)9-15-5-8-17(23)16(22(15)26)10-14-4-7-19(25)21(12-14)28-2/h3-4,6-7,9-12,17,23-25H,5,8H2,1-2H3/b15-9+,16-10+","COc1cc(ccc1O)/C=C/1\\CCC(/C(=C\\c2ccc(c(c2)OC)O)/C1=O)O","BTMR1091;BTMR0071","Allylic hydroxylation","CYP1A2;CYP2C9;CYP2D6","84429;84430","Cyclovalone","579-23-7","DHKKONBXGAAFTB-UHFFFAOYSA-N","AAWWBACLBSYETN-KAVGSWPWSA-N","InChI=1S/C22H22O6/c1-27-20-11-13(3-6-18(20)24)9-15-5-8-17(23)16(22(15)26)10-14-4-7-19(25)21(12-14)28-2/h3-4,6-7,9-12,17,23-25H,5,8H2,1-2H3/b15-9+,16-10+","COc1cc(ccc1O)/C=C/1\\CCC(/C(=C\\c2ccc(c(c2)OC)O)/C1=O)O","AAWWBACLBSYETN-UHFFFAOYSA-N","InChI=1S/C22H22O6/c1-27-20-11-13(3-6-18(20)24)9-15-5-8-17(23)16(22(15)26)10-14-4-7-19(25)21(12-14)28-2/h3-4,6-7,9-12,17,23-25H,5,8H2,1-2H3","COc1cc(ccc1O)C=C1CCC(C(=Cc2ccc(c(c2)OC)O)C1=O)O","C22H22O6",2.276,0,382.141638424,383.148914876,405.130859504,400.175463982,381.134361972,441.15549134]
["BTM414",null,null,"AAWWBACLBSYETN-UHFFFAOYSA-N","InChI=1S/C22H22O6/c1-27-20-11-13(3-6-18(20)24)9-15-5-8-17(23)16(22(15)26)10-14-4-7-19(25)21(12-14)28-2/h3-4,6-7,9-12,17,23-25H,5,8H2,1-2H3","COc1cc(ccc1O)C=C1CCC(C(=Cc2ccc(c(c2)OC)O)C1=O)O","BTMR1091;BTMR0071","Allylic hydroxylation","CYP1A2;CYP2C9;CYP2D6","84429;84430","Cyclovalone","579-23-7","DHKKONBXGAAFTB-UHFFFAOYSA-N","AAWWBACLBSYETN-UHFFFAOYSA-N","InChI=1S/C22H22O6/c1-27-20-11-13(3-6-18(20)24)9-15-5-8-17(23)16(22(15)26)10-14-4-7-19(25)21(12-14)28-2/h3-4,6-7,9-12,17,23-25H,5,8H2,1-2H3","COc1cc(ccc1O)C=C1CCC(C(=Cc2ccc(c(c2)OC)O)C1=O)O","AAWWBACLBSYETN-UHFFFAOYSA-N","InChI=1S/C22H22O6/c1-27-20-11-13(3-6-18(20)24)9-15-5-8-17(23)16(22(15)26)10-14-4-7-19(25)21(12-14)28-2/h3-4,6-7,9-12,17,23-25H,5,8H2,1-2H3","COc1cc(ccc1O)C=C1CCC(C(=Cc2ccc(c(c2)OC)O)C1=O)O","C22H22O6",2.276,0,382.141638424,383.148914876,405.130859504,400.175463982,381.134361972,441.15549134]
["BTM415",null,null,"AAWWQSOACQHMTA-UHFFFAOYSA-N","InChI=1S/C6HCl3N2O5/c7-1-4(10(13)14)2(8)6(12)3(9)5(1)11(15)16/h12H","O=N(=O)c1c(Cl)c(O)c(c(c1Cl)N(=O)=O)Cl","BTMR1041;BTMR1040","Hydroxylation of aromatic carbon para to halide group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2E1;CYP3A4;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6",92957,"1,3,5-Trichloro-2,4-dinitrobenzene","6284-83-9","BPMOJGOPWSCNHJ-UHFFFAOYSA-N","AAWWQSOACQHMTA-UHFFFAOYSA-N","InChI=1S/C6HCl3N2O5/c7-1-4(10(13)14)2(8)6(12)3(9)5(1)11(15)16/h12H","[O-][N+](=O)c1c(Cl)c(O)c(c(c1Cl)[N+](=O)[O-])Cl","AAWWQSOACQHMTA-UHFFFAOYSA-N","InChI=1S/C6HCl3N2O5/c7-1-4(10(13)14)2(8)6(12)3(9)5(1)11(15)16/h12H","[O-][N+](=O)c1c(Cl)c(O)c(c(c1Cl)[N+](=O)[O-])Cl","C6H1Cl3N2O5",3.266,0,285.895104282,286.902380734,308.884325362,303.92892984,284.88782783,344.908957198]
["BTM416",null,null,"AAWZUJAGMJCTLI-UHFFFAOYSA-N","InChI=1S/C29H35FO6/c1-26-11-10-21(32)12-19(26)8-9-22-23-13-20(15-31)29(35,27(23,2)14-24(33)28(22,26)30)25(34)17-36-16-18-6-4-3-5-7-18/h3-7,10-12,20,22-24,31,33,35H,8-9,13-17H2,1-2H3","OCC1CC2C(C1(O)C(=O)COCc1ccccc1)(C)CC(C1(C2CCC2=CC(=O)C=CC12C)F)O","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",22728,"21-Benzyloxy-9alpha-fluoro-11beta,17alpha-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione","150587-07-8","FXEMVMUWTJUWJB-UHFFFAOYSA-N","AAWZUJAGMJCTLI-UHFFFAOYSA-N","InChI=1S/C29H35FO6/c1-26-11-10-21(32)12-19(26)8-9-22-23-13-20(15-31)29(35,27(23,2)14-24(33)28(22,26)30)25(34)17-36-16-18-6-4-3-5-7-18/h3-7,10-12,20,22-24,31,33,35H,8-9,13-17H2,1-2H3","OCC1CC2C(C1(O)C(=O)COCc1ccccc1)(C)CC(C1(C2CCC2=CC(=O)C=CC12C)F)O","AAWZUJAGMJCTLI-UHFFFAOYSA-N","InChI=1S/C29H35FO6/c1-26-11-10-21(32)12-19(26)8-9-22-23-13-20(15-31)29(35,27(23,2)14-24(33)28(22,26)30)25(34)17-36-16-18-6-4-3-5-7-18/h3-7,10-12,20,22-24,31,33,35H,8-9,13-17H2,1-2H3","OCC1CC2C(C1(O)C(=O)COCc1ccccc1)(C)CC(C1(C2CCC2=CC(=O)C=CC12C)F)O","C29H35F1O6",2.235,0,498.24176704,499.249043492,521.23098812,516.275592598,497.234490588,557.255619955999]
["BTM417",null,null,"AAXAEGCOXCMQNP-UHFFFAOYSA-N","InChI=1S/C7H4BrNO4S/c8-9-7(11)4-2-1-3-5(10)6(4)14(9,12)13/h1-3,10H","Oc1cccc2c1S(=O)(=O)N(C2=O)Br","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",58790,"N-Bromosaccharin","35812-01-2","QRADPXNAURXMSB-UHFFFAOYSA-N","AAXAEGCOXCMQNP-UHFFFAOYSA-N","InChI=1S/C7H4BrNO4S/c8-9-7(11)4-2-1-3-5(10)6(4)14(9,12)13/h1-3,10H","Oc1cccc2c1S(=O)(=O)N(C2=O)Br","AAXAEGCOXCMQNP-UHFFFAOYSA-N","InChI=1S/C7H4BrNO4S/c8-9-7(11)4-2-1-3-5(10)6(4)14(9,12)13/h1-3,10H","Oc1cccc2c1S(=O)(=O)N(C2=O)Br","C7H4Br1N1O4S1",1.06999999999999,0,276.904441248,277.9117177,299.893662328,294.938266806,275.897164796,335.918294164]
["BTM418",null,null,"AAXBFQCAQYBQPX-UHFFFAOYSA-N","InChI=1S/C15H26O2/c1-15(2)13-9-10-4-3-5-14(16)12(10)8-11(13)6-7-17-15/h10-14,16H,3-9H2,1-2H3","OC1CCCC2C1CC1CCOC(C1C2)(C)C","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",72352,"Dodecahydro-1,1-dimethyl-1H-naphtho[2,3-c]pyran","50526-52-8","LASFLQOBUGTTCJ-UHFFFAOYSA-N","AAXBFQCAQYBQPX-UHFFFAOYSA-N","InChI=1S/C15H26O2/c1-15(2)13-9-10-4-3-5-14(16)12(10)8-11(13)6-7-17-15/h10-14,16H,3-9H2,1-2H3","OC1CCCC2C1CC1CCOC(C1C2)(C)C","AAXBFQCAQYBQPX-UHFFFAOYSA-N","InChI=1S/C15H26O2/c1-15(2)13-9-10-4-3-5-14(16)12(10)8-11(13)6-7-17-15/h10-14,16H,3-9H2,1-2H3","OC1CCCC2C1CC1CCOC(C1C2)(C)C","C15H26O2",2.882,0,238.193280072,239.200556524,261.182501152,256.22710563,237.18600362,297.207132987999]
["BTM419",null,null,"AAXCFLHILRPMSZ-UHFFFAOYSA-N","InChI=1S/C10H11N3O2/c14-12-13-6-10-9(15-10)4-8(13)7-2-1-3-11-5-7/h1-3,5,8-10H,4,6H2","O=NN1CC2OC2CC1c1cccnc1","BTMR0110","Epoxidation of alkene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",110278,"N-nitrosoanatabine","71267-22-6","ZJOFAFWTOKDIFH-UHFFFAOYSA-N","AAXCFLHILRPMSZ-UHFFFAOYSA-N","InChI=1S/C10H11N3O2/c14-12-13-6-10-9(15-10)4-8(13)7-2-1-3-11-5-7/h1-3,5,8-10H,4,6H2","O=NN1CC2OC2CC1c1cccnc1","AAXCFLHILRPMSZ-UHFFFAOYSA-N","InChI=1S/C10H11N3O2/c14-12-13-6-10-9(15-10)4-8(13)7-2-1-3-11-5-7/h1-3,5,8-10H,4,6H2","O=NN1CC2OC2CC1c1cccnc1","C10H11N3O2",0.336999999999999,0,205.085126622,206.092403074,228.074347702,223.11895218,204.07785017,264.098979538]
["BTM420",null,null,"AAXDESKMEHCRLB-UHFFFAOYSA-N","InChI=1S/C20H33BrN4O2/c1-4-25(5-2)20(27)22-11-6-13-14-7-12(26)8-16-18(14)15(19(21)23-16)9-17(13)24(3)10-11/h6,11-12,14-19,23,26H,4-5,7-10H2,1-3H3,(H,22,27)","CCN(C(=NC1CN(C)C2C(=C1)C1CC(O)CC3C1C(C2)C(N3)Br)O)CC","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2D6;CYP3A4",122940,"bromerguride","83455-48-5","SBHNNNRQZGYOAU-UHFFFAOYSA-N","AAXDESKMEHCRLB-UHFFFAOYSA-N","InChI=1S/C20H33BrN4O2/c1-4-25(5-2)20(27)22-11-6-13-14-7-12(26)8-16-18(14)15(19(21)23-16)9-17(13)24(3)10-11/h6,11-12,14-19,23,26H,4-5,7-10H2,1-3H3,(H,22,27)","CCN(C(=NC1CN(C)C2C(=C1)C1CC(O)CC3C1C(C2)C(N3)Br)O)CC","AAXDESKMEHCRLB-UHFFFAOYSA-N","InChI=1S/C20H33BrN4O2/c1-4-25(5-2)20(27)22-11-6-13-14-7-12(26)8-16-18(14)15(19(21)23-16)9-17(13)24(3)10-11/h6,11-12,14-19,23,26H,4-5,7-10H2,1-3H3,(H,22,27)","CCN(C(=NC1CN(C)C2C(=C1)C1CC(O)CC3C1C(C2)C(N3)Br)O)CC","C20H33Br1N4O2",1.87,0,440.178689236,441.185965688,463.167910316,458.212514794,439.171412784,499.192542152]
["BTM421",null,null,"AAXDRRDRFDABIU-UHFFFAOYSA-N","InChI=1S/C9H14N2O3/c1-4-5(2)11-8(13)7(12)6(3)10-9(11)14/h5,7,12H,4H2,1-3H3","CCC(N1C(=O)N=C(C(C1=O)O)C)C","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP2D6;CYP3A4",98331,"3-sec-butyl-6-methyluracil","6589-36-2","JYUWQEITXSEEDY-UHFFFAOYSA-N","AAXDRRDRFDABIU-UHFFFAOYSA-N","InChI=1S/C9H14N2O3/c1-4-5(2)11-8(13)7(12)6(3)10-9(11)14/h5,7,12H,4H2,1-3H3","CCC(N1C(=O)N=C(C(C1=O)O)C)C","AAXDRRDRFDABIU-UHFFFAOYSA-N","InChI=1S/C9H14N2O3/c1-4-5(2)11-8(13)7(12)6(3)10-9(11)14/h5,7,12H,4H2,1-3H3","CCC(N1C(=O)N=C(C(C1=O)O)C)C","C9H14N2O3",-0.208,0,198.100442328,199.10771878,221.089663408,216.134267886,197.093165876,257.114295244]
["BTM422",null,null,"AAXFCKFTMKAIJF-UHFFFAOYSA-N","InChI=1S/C11H8Cl3NO4/c12-4-1-6(14)8(2-5(4)13)19-11(18)10-7(16)3-9(17)15-10/h1-2,7,10,16H,3H2,(H,15,17)","OC1CC(=NC1C(=O)Oc1cc(Cl)c(cc1Cl)Cl)O","BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2",86485,"2,4,5-trichlorophenyl 5-oxo-L-prolinate","5910-47-4","DEPSACIPTIZHFP-UHFFFAOYSA-N","AAXFCKFTMKAIJF-UHFFFAOYSA-N","InChI=1S/C11H8Cl3NO4/c12-4-1-6(14)8(2-5(4)13)19-11(18)10-7(16)3-9(17)15-10/h1-2,7,10,16H,3H2,(H,15,17)","OC1CC(=NC1C(=O)Oc1cc(Cl)c(cc1Cl)Cl)O","AAXFCKFTMKAIJF-UHFFFAOYSA-N","InChI=1S/C11H8Cl3NO4/c12-4-1-6(14)8(2-5(4)13)19-11(18)10-7(16)3-9(17)15-10/h1-2,7,10,16H,3H2,(H,15,17)","OC1CC(=NC1C(=O)Oc1cc(Cl)c(cc1Cl)Cl)O","C11H8Cl3N1O4",2.505,0,322.951890876,323.959167328,345.941111956,340.985716434,321.944614424,381.965743792]
["BTM424",null,null,"AAXGBBCBJCLABJ-UHFFFAOYSA-N","InChI=1S/C11H13NO4/c1-8(14)12-9-2-4-11(5-3-9)16-7-10(15)6-13/h2-6,10,15H,7H2,1H3,(H,12,14)","O=CC(COc1ccc(cc1)N=C(O)C)O","BTMR1140","N-Dealkylation of acyclic secondary amine","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4","99407;99408","practolol","6673-35-4","DURULFYMVIFBIR-UHFFFAOYSA-N","AAXGBBCBJCLABJ-UHFFFAOYSA-N","InChI=1S/C11H13NO4/c1-8(14)12-9-2-4-11(5-3-9)16-7-10(15)6-13/h2-6,10,15H,7H2,1H3,(H,12,14)","O=CC(COc1ccc(cc1)N=C(O)C)O","AAXGBBCBJCLABJ-UHFFFAOYSA-N","InChI=1S/C11H13NO4/c1-8(14)12-9-2-4-11(5-3-9)16-7-10(15)6-13/h2-6,10,15H,7H2,1H3,(H,12,14)","O=CC(COc1ccc(cc1)N=C(O)C)O","C11H13N1O4",0.683,0,223.084457906,224.091734358,246.073678986,241.118283464,222.077181454,282.098310822]
["BTM425",null,null,"AAXGRZVRWPWSEM-UHFFFAOYSA-N","InChI=1S/C19H32N2O6/c22-14(9-10-17(24)25)7-4-8-15-18(26)20-19(27)21(15)12-11-16(23)13-5-2-1-3-6-13/h13-16,22-23H,1-12H2,(H,24,25)(H,20,26,27)","OC(CCC(=O)O)CCCC1C(=NC(=O)N1CCC(C1CCCCC1)O)O","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP3A4","115758;118723;112610;118725","3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid;(R-(R*,R*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxo-imidazolidine-4-heptanoic acid;(R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid;(S-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid","75693-75-3;78420-15-2;72880-75-2;78420-16-3","ZIDQIOZJEJFMOH-UHFFFAOYSA-N","AAXGRZVRWPWSEM-UHFFFAOYSA-N","InChI=1S/C19H32N2O6/c22-14(9-10-17(24)25)7-4-8-15-18(26)20-19(27)21(15)12-11-16(23)13-5-2-1-3-6-13/h13-16,22-23H,1-12H2,(H,24,25)(H,20,26,27)","OC(CCC(=O)O)CCCC1C(=NC(=O)N1CCC(C1CCCCC1)O)O","AAXGRZVRWPWSEM-UHFFFAOYSA-N","InChI=1S/C19H32N2O6/c22-14(9-10-17(24)25)7-4-8-15-18(26)20-19(27)21(15)12-11-16(23)13-5-2-1-3-6-13/h13-16,22-23H,1-12H2,(H,24,25)(H,20,26,27)","OC(CCC(=O)O)CCCC1C(=NC(=O)N1CCC(C1CCCCC1)O)O","C19H32N2O6",1.69299999999999,0,384.226036764,385.233313216,407.215257844,402.259862322,383.218760312,443.23988968]
["BTM426",null,null,"AAXHPHDYCWYCRP-UHFFFAOYSA-N","InChI=1S/C25H25NO7/c1-12-9-15(11-18(21(12)27)24(30)31)19(14-5-7-16(8-6-14)26(3)4)17-10-13(2)22(28)20(23(17)29)25(32)33/h5-11,19,27-29H,1-4H3,(H,30,31)(H,32,33)","CN(c1ccc(cc1)C(c1cc(C)c(c(c1O)C(=O)O)O)c1cc(C)c(c(c1)C(=O)O)O)C","BTMR1045;BTMR1047","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon para to electron donating group","CYP2C8;CYP2C9;CYP2C19;CYP3A4",1633,"Benzoic acid, 3,3'-[[4-(dimethylamino)phenyl]methylene]bis[6-hydroxy-5-methyl-","10143-03-0","JUJMADKPHJCRMU-UHFFFAOYSA-N","AAXHPHDYCWYCRP-UHFFFAOYSA-N","InChI=1S/C25H25NO7/c1-12-9-15(11-18(21(12)27)24(30)31)19(14-5-7-16(8-6-14)26(3)4)17-10-13(2)22(28)20(23(17)29)25(32)33/h5-11,19,27-29H,1-4H3,(H,30,31)(H,32,33)","CN(c1ccc(cc1)C(c1cc(C)c(c(c1O)C(=O)O)O)c1cc(C)c(c(c1)C(=O)O)O)C","AAXHPHDYCWYCRP-UHFFFAOYSA-N","InChI=1S/C25H25NO7/c1-12-9-15(11-18(21(12)27)24(30)31)19(14-5-7-16(8-6-14)26(3)4)17-10-13(2)22(28)20(23(17)29)25(32)33/h5-11,19,27-29H,1-4H3,(H,30,31)(H,32,33)","CN(c1ccc(cc1)C(c1cc(C)c(c(c1O)C(=O)O)O)c1cc(C)c(c(c1)C(=O)O)O)C","C25H25N1O7",5.404,0,451.16310215,452.170378602,474.15232323,469.196927708,450.155825698,510.176955065999]
["BTM427",null,null,"AAXJLCAANYCWQP-HHKNSCEGSA-N","InChI=1S/C37H27N5O7S2/c1-21-11-13-22(14-12-21)38-30-18-16-28(25-7-4-10-34(35(25)30)51(46,47)48)41-42-31-19-17-29(26-15-20-32-37(49-32)36(26)31)40-39-27-8-2-6-24-23(27)5-3-9-33(24)50(43,44)45/h2-20,32,37-38H,1H3,(H,43,44,45)(H,46,47,48)/b40-39+,42-41+","Cc1ccc(cc1)Nc1ccc(c2c1c(ccc2)S(=O)(=O)O)/N=N/c1ccc(c2c1C1OC1C=C2)/N=N/c1cccc2c1cccc2S(=O)(=O)O","BTMR1027","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",1629,"Disodium 5-[[4-[(5-sulphonato-1-naphthyl)azo]-1-naphthyl]azo]-8-(p-tolylamino)naphthalene-1-sulphonate","10142-78-6","QRMSVCFDFPPJEU-UHFFFAOYSA-N","AAXJLCAANYCWQP-HHKNSCEGSA-N","InChI=1S/C37H27N5O7S2/c1-21-11-13-22(14-12-21)38-30-18-16-28(25-7-4-10-34(35(25)30)51(46,47)48)41-42-31-19-17-29(26-15-20-32-37(49-32)36(26)31)40-39-27-8-2-6-24-23(27)5-3-9-33(24)50(43,44)45/h2-20,32,37-38H,1H3,(H,43,44,45)(H,46,47,48)/b40-39+,42-41+","Cc1ccc(cc1)Nc1ccc(c2c1c(ccc2)S(=O)(=O)O)/N=N/c1ccc(c2c1C1OC1C=C2)/N=N/c1cccc2c1cccc2S(=O)(=O)O","AAXJLCAANYCWQP-UHFFFAOYSA-N","InChI=1S/C37H27N5O7S2/c1-21-11-13-22(14-12-21)38-30-18-16-28(25-7-4-10-34(35(25)30)51(46,47)48)41-42-31-19-17-29(26-15-20-32-37(49-32)36(26)31)40-39-27-8-2-6-24-23(27)5-3-9-33(24)50(43,44)45/h2-20,32,37-38H,1H3,(H,43,44,45)(H,46,47,48)","Cc1ccc(cc1)Nc1ccc(c2c1c(ccc2)S(=O)(=O)O)N=Nc1ccc(c2c1C1OC1C=C2)N=Nc1cccc2c1cccc2S(=O)(=O)O","C37H27N5O7S2",7.621,0,717.135189714,718.142466166,740.124410794,735.169015272,716.127913262,776.149042629999]
["BTM428",null,null,"AAXMDHXMFLJRPN-BUACRZLVSA-N","InChI=1S/C23H26N2S2/c1-5-17(13-22-24-18-11-15(3)7-9-20(18)26-22)14-23-25(6-2)19-12-16(4)8-10-21(19)27-23/h7-14,23-24H,5-6H2,1-4H3/b17-14?,22-13-","CCC(=CC1Sc2c(N1CC)cc(cc2)C)/C=c/1\\sc2c([nH]1)cc(cc2)C","BTMR1145","N-Dealkylation of mixed tertiary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",53205,"3-ethyl-2-[2-[(3-ethyl-5-methyl-3H-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methylbenzothiazolium iodide","3148-90-1","OCTLZZHSQTYYLS-UHFFFAOYSA-N","AAXMDHXMFLJRPN-UHFFFAOYSA-N","InChI=1S/C23H26N2S2/c1-5-17(13-22-24-18-11-15(3)7-9-20(18)26-22)14-23-25(6-2)19-12-16(4)8-10-21(19)27-23/h7-14,23-24H,5-6H2,1-4H3","CCC(=CC1Sc2c(N1CC)cc(cc2)C)C=c1sc2c([nH]1)cc(cc2)C","AAXMDHXMFLJRPN-UHFFFAOYSA-N","InChI=1S/C23H26N2S2/c1-5-17(13-22-24-18-11-15(3)7-9-20(18)26-22)14-23-25(6-2)19-12-16(4)8-10-21(19)27-23/h7-14,23-24H,5-6H2,1-4H3","CCC(=CC1Sc2c(N1CC)cc(cc2)C)C=c1sc2c([nH]1)cc(cc2)C","C23H26N2S2",7.446,0,394.153740312,395.161016764,417.142961392,412.18756587,393.14646386,453.167593228]
["BTM429",null,null,"AAXNMICTXBRWIP-UHFFFAOYSA-N","InChI=1S/C33H60O2/c1-4-7-10-13-16-19-22-25-29-30(26-23-20-17-14-11-8-5-2)32(34)28-33(35)31(29)27-24-21-18-15-12-9-6-3/h28,34-35H,4-27H2,1-3H3","CCCCCCCCCc1c(CCCCCCCCC)c(O)cc(c1CCCCCCCCC)O","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP2C8;CYP2C9;CYP2D6;CYP3A4",49025,"Trinonylphenol","28652-08-6","RBPAPQWTNWGCGO-UHFFFAOYSA-N","AAXNMICTXBRWIP-UHFFFAOYSA-N","InChI=1S/C33H60O2/c1-4-7-10-13-16-19-22-25-29-30(26-23-20-17-14-11-8-5-2)32(34)28-33(35)31(29)27-24-21-18-15-12-9-6-3/h28,34-35H,4-27H2,1-3H3","CCCCCCCCCc1c(CCCCCCCCC)c(O)cc(c1CCCCCCCCC)O","AAXNMICTXBRWIP-UHFFFAOYSA-N","InChI=1S/C33H60O2/c1-4-7-10-13-16-19-22-25-29-30(26-23-20-17-14-11-8-5-2)32(34)28-33(35)31(29)27-24-21-18-15-12-9-6-3/h28,34-35H,4-27H2,1-3H3","CCCCCCCCCc1c(CCCCCCCCC)c(O)cc(c1CCCCCCCCC)O","C33H60O2",15.44,0,488.45933116,489.466607612,511.44855224,506.493156718,487.452054708,547.473184075999]
["BTM430",null,null,"AAXNSFKNYSEKRW-UHFFFAOYSA-N","InChI=1S/C7H7ClN2O3/c1-3-2-4(10(12)13)6(9)5(8)7(3)11/h2,11H,9H2,1H3","O=N(=O)c1cc(C)c(c(c1N)Cl)O","BTMR1045;BTMR1040","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2E1",79720,"2-Chloro-6-nitro-p-toluidine","5465-33-8","UGXUJYWOKLTNET-UHFFFAOYSA-N","AAXNSFKNYSEKRW-UHFFFAOYSA-N","InChI=1S/C7H7ClN2O3/c1-3-2-4(10(12)13)6(9)5(8)7(3)11/h2,11H,9H2,1H3","[O-][N+](=O)c1cc(C)c(c(c1N)Cl)O","AAXNSFKNYSEKRW-UHFFFAOYSA-N","InChI=1S/C7H7ClN2O3/c1-3-2-4(10(12)13)6(9)5(8)7(3)11/h2,11H,9H2,1H3","[O-][N+](=O)c1cc(C)c(c(c1N)Cl)O","C7H7Cl1N2O3",2.397,0,202.014519814,203.021796266,225.003740894,220.048345372,201.007243362,261.02837273]
["BTM431",null,null,"AAXOEECNIYLLNG-UHFFFAOYSA-N","InChI=1S/C25H34O8/c1-15(28)33-17-2-6-22(13-26)19-3-7-23(14-27)18(16-10-21(29)32-12-16)5-9-25(23,31)20(19)4-8-24(22,30)11-17/h10,13,17-20,27,30-31H,2-9,11-12,14H2,1H3","O=CC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1C1=CC(=O)OC1)CO)OC(=O)C","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",87755,"5ß,14-dihydroxy-19-oxocard-20(22)enolide 3ß-acetate","60-38-8","JLZAERUVCODZQO-UHFFFAOYSA-N","AAXOEECNIYLLNG-UHFFFAOYSA-N","InChI=1S/C25H34O8/c1-15(28)33-17-2-6-22(13-26)19-3-7-23(14-27)18(16-10-21(29)32-12-16)5-9-25(23,31)20(19)4-8-24(22,30)11-17/h10,13,17-20,27,30-31H,2-9,11-12,14H2,1H3","O=CC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1C1=CC(=O)OC1)CO)OC(=O)C","AAXOEECNIYLLNG-UHFFFAOYSA-N","InChI=1S/C25H34O8/c1-15(28)33-17-2-6-22(13-26)19-3-7-23(14-27)18(16-10-21(29)32-12-16)5-9-25(23,31)20(19)4-8-24(22,30)11-17/h10,13,17-20,27,30-31H,2-9,11-12,14H2,1H3","O=CC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1C1=CC(=O)OC1)CO)OC(=O)C","C25H34O8",1.583,0,462.225368048,463.2326445,485.214589128,480.259193606,461.218091596,521.239220964]
["BTM432",null,null,"AAXOVEPJBCBOAX-UHFFFAOYSA-N","InChI=1S/C15H21N3O4S/c1-22-15(20)18-14-16-10-7-12(19)13(8-11(10)17-14)23(21)9-5-3-2-4-6-9/h2-6,10-14,16-17,19H,7-8H2,1H3,(H,18,20)","COC(=NC1NC2C(N1)CC(C(C2)O)S(=O)c1ccccc1)O","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",77850,"oxfendazole","53716-50-0","BEZZFPOZAYTVHN-UHFFFAOYSA-N","AAXOVEPJBCBOAX-UHFFFAOYSA-N","InChI=1S/C15H21N3O4S/c1-22-15(20)18-14-16-10-7-12(19)13(8-11(10)17-14)23(21)9-5-3-2-4-6-9/h2-6,10-14,16-17,19H,7-8H2,1H3,(H,18,20)","COC(=NC1NC2C(N1)CC(C(C2)O)S(=O)c1ccccc1)O","AAXOVEPJBCBOAX-UHFFFAOYSA-N","InChI=1S/C15H21N3O4S/c1-22-15(20)18-14-16-10-7-12(19)13(8-11(10)17-14)23(21)9-5-3-2-4-6-9/h2-6,10-14,16-17,19H,7-8H2,1H3,(H,18,20)","COC(=NC1NC2C(N1)CC(C(C2)O)S(=O)c1ccccc1)O","C15H21N3O4S1",1.223,0,339.125276912,340.132553364,362.114497992,357.15910247,338.11800046,398.139129827999]
["BTM433",null,null,"AAXOZUQZWCIOHC-UHFFFAOYSA-N","InChI=1S/C15H15ClN4O/c1-12(21)6-7-15(8-17,9-20-11-18-10-19-20)13-2-4-14(16)5-3-13/h2-5,10-11,21H,1,6-7,9H2","N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CCC(=C)O","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",8574,"1H-1,2,4-Triazole-1-propanenitrile, .alpha.-(4-chlorophenyl)-.alpha.-(3-hydroxybutyl)-","116928-93-9","HIUOATAFAFIXAL-UHFFFAOYSA-N","WIXZNHGNDVBXMF-UHFFFAOYSA-N","InChI=1S/C15H15ClN4O/c1-12(21)6-7-15(8-17,9-20-11-18-10-19-20)13-2-4-14(16)5-3-13/h2-5,10-11H,6-7,9H2,1H3","N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CCC(=O)C","WIXZNHGNDVBXMF-UHFFFAOYSA-N","InChI=1S/C15H15ClN4O/c1-12(21)6-7-15(8-17,9-20-11-18-10-19-20)13-2-4-14(16)5-3-13/h2-5,10-11H,6-7,9H2,1H3","N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CCC(=O)C","C15H15Cl1N4O1",1.953,0,302.09343885,303.100715302,325.08265993,320.127264408,301.086162398,361.107291766]
["BTM434",null,null,"AAXPOWXHZNNHIN-UIUCYTCZSA-N","InChI=1S/C46H34N10O14S3/c1-22-16-35(42(48)44(41(22)47)56-49-25-8-6-23(7-9-25)28-12-10-27(20-37(28)58)51-50-26-11-14-36(57)32(19-26)46(60)61)54-53-34-21-31-24(17-39(34)72(65,66)67)18-40(73(68,69)70)43(45(31)59)55-52-33-13-15-38(71(62,63)64)30-5-3-2-4-29(30)33/h2-21,26,43,58H,47-48H2,1H3,(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/b51-50?,54-53+,55-52?,56-49+","OC(=O)C1=CC(N=Nc2ccc(c(c2)O)c2ccc(cc2)/N=N/c2c(N)c(C)cc(c2N)/N=N/c2cc3c(cc2S(=O)(=O)O)C=C(C(C3=O)N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)S(=O)(=O)O)C=CC1=O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C9;CYP3A4",41584,"tetrasodium 5-[[4-[[2,6-diamino-3-[[8-hydroxy-3,6-disulphonato-7-[(4-sulphonato-1-naphthyl)azo]-2-naphthyl]azo]-5-tolyl]azo][1,1-biphenyl]-4-yl]azo]salicylate","2429-81-4","ISOFTHCWXANWGO-UHFFFAOYSA-N","AAXPOWXHZNNHIN-UIUCYTCZSA-N","InChI=1S/C46H34N10O14S3/c1-22-16-35(42(48)44(41(22)47)56-49-25-8-6-23(7-9-25)28-12-10-27(20-37(28)58)51-50-26-11-14-36(57)32(19-26)46(60)61)54-53-34-21-31-24(17-39(34)72(65,66)67)18-40(73(68,69)70)43(45(31)59)55-52-33-13-15-38(71(62,63)64)30-5-3-2-4-29(30)33/h2-21,26,43,58H,47-48H2,1H3,(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/b51-50?,54-53+,55-52?,56-49+","OC(=O)C1=CC(N=Nc2ccc(c(c2)O)c2ccc(cc2)/N=N/c2c(N)c(C)cc(c2N)/N=N/c2cc3c(cc2S(=O)(=O)O)C=C(C(C3=O)N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)S(=O)(=O)O)C=CC1=O","AAXPOWXHZNNHIN-UHFFFAOYSA-N","InChI=1S/C46H34N10O14S3/c1-22-16-35(42(48)44(41(22)47)56-49-25-8-6-23(7-9-25)28-12-10-27(20-37(28)58)51-50-26-11-14-36(57)32(19-26)46(60)61)54-53-34-21-31-24(17-39(34)72(65,66)67)18-40(73(68,69)70)43(45(31)59)55-52-33-13-15-38(71(62,63)64)30-5-3-2-4-29(30)33/h2-21,26,43,58H,47-48H2,1H3,(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)","OC(=O)C1=CC(N=Nc2ccc(c(c2)O)c2ccc(cc2)N=Nc2c(N)c(C)cc(c2N)N=Nc2cc3c(cc2S(=O)(=O)O)C=C(C(C3=O)N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)S(=O)(=O)O)C=CC1=O","C46H34N10O14S3",5.78,0,1046.141808058,1047.14908451,1069.131029138,1064.175633616,1045.134531606,1105.155660974]
["BTM435",null,null,"AAXPXBKOUWBSCF-UHFFFAOYSA-N","InChI=1S/C12H16N2O3/c1-9(15)13-4-6-14(7-5-13)10-2-3-11(16)12(17)8-10/h2-3,8,16-17H,4-7H2,1H3","CC(=O)N1CCN(CC1)c1ccc(c(c1)O)O","BTMR1037","O-Hydroxylation of phenol","CYP1A2;CYP2A6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",101416,"4-(4-Acetylpiperazin-4-yl)phenol","67914-60-7","AGVNLFCRZULMKK-UHFFFAOYSA-N","AAXPXBKOUWBSCF-UHFFFAOYSA-N","InChI=1S/C12H16N2O3/c1-9(15)13-4-6-14(7-5-13)10-2-3-11(16)12(17)8-10/h2-3,8,16-17H,4-7H2,1H3","CC(=O)N1CCN(CC1)c1ccc(c(c1)O)O","AAXPXBKOUWBSCF-UHFFFAOYSA-N","InChI=1S/C12H16N2O3/c1-9(15)13-4-6-14(7-5-13)10-2-3-11(16)12(17)8-10/h2-3,8,16-17H,4-7H2,1H3","CC(=O)N1CCN(CC1)c1ccc(c(c1)O)O","C12H16N2O3",1.13199999999999,0,236.116092392,237.123368844,259.105313472,254.14991795,235.10881594,295.129945308]
["BTM436",null,null,"AAXQUPRNLWUWJX-UHFFFAOYSA-N","InChI=1S/C15H22O2/c1-10-8-11(2)14(17)13(9-10)15(3)6-4-12(16)5-7-15/h8-9,12,16-17H,4-7H2,1-3H3","OC1CCC(CC1)(C)c1cc(C)cc(c1O)C","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",117080,"Phenol, 2,4-dimethyl-6-(1-methylcyclohexyl)-","77-61-2","MXSKJYLPNPYQHH-UHFFFAOYSA-N","AAXQUPRNLWUWJX-UHFFFAOYSA-N","InChI=1S/C15H22O2/c1-10-8-11(2)14(17)13(9-10)15(3)6-4-12(16)5-7-15/h8-9,12,16-17H,4-7H2,1-3H3","OC1CCC(CC1)(C)c1cc(C)cc(c1O)C","AAXQUPRNLWUWJX-UHFFFAOYSA-N","InChI=1S/C15H22O2/c1-10-8-11(2)14(17)13(9-10)15(3)6-4-12(16)5-7-15/h8-9,12,16-17H,4-7H2,1-3H3","OC1CCC(CC1)(C)c1cc(C)cc(c1O)C","C15H22O2",3.167,0,234.161979944,235.169256396,257.151201024,252.195805502,233.154703492,293.175832859999]
["BTM437",null,null,"AAXRTPSRHJOMOT-UHFFFAOYSA-O","InChI=1S/C15H13N3O3/c1-2-21-14-9-11(18-16)13(19)8-12(14)17-15(20)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H-,17,19,20)/p+1","CCOc1cc([N+]#N)c(cc1N=C(c1ccccc1)O)O","BTMR0052;BTMR1131","O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4;CYP2C8",24050,"Benzenediazonium, 4-(benzoylamino)-2,5-diethoxy-","15518-68-0","DKPBKNZQVUOHRQ-UHFFFAOYSA-O","AAXRTPSRHJOMOT-UHFFFAOYSA-O","InChI=1S/C15H13N3O3/c1-2-21-14-9-11(18-16)13(19)8-12(14)17-15(20)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H-,17,19,20)/p+1","CCOc1cc([N+]#N)c(cc1N=C(c1ccccc1)O)O","AAXRTPSRHJOMOT-UHFFFAOYSA-O","InChI=1S/C15H13N3O3/c1-2-21-14-9-11(18-16)13(19)8-12(14)17-15(20)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H-,17,19,20)/p+1","CCOc1cc([N+]#N)c(cc1N=C(c1ccccc1)O)O","C15H14N3O3",2.739,1,284.103516338,285.11079279,307.092737418,302.137341896,283.096239886,343.117369254]
["BTM438",null,null,"AAXRYGGPVNGGQW-UHFFFAOYSA-N","InChI=1S/C11H8O4/c1-5-9(13)8-6(11(15)10(5)14)3-2-4-7(8)12/h2-5,12H,1H3","CC1C(=O)C(=O)c2c(C1=O)c(O)ccc2","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",70470,"2-hydroxy-3-methyl-1,4-naphthoquinone","483-55-6","XGQIWAFRNOGWHB-UHFFFAOYSA-N","AAXRYGGPVNGGQW-UHFFFAOYSA-N","InChI=1S/C11H8O4/c1-5-9(13)8-6(11(15)10(5)14)3-2-4-7(8)12/h2-5,12H,1H3","CC1C(=O)C(=O)c2c(C1=O)c(O)ccc2","AAXRYGGPVNGGQW-UHFFFAOYSA-N","InChI=1S/C11H8O4/c1-5-9(13)8-6(11(15)10(5)14)3-2-4-7(8)12/h2-5,12H,1H3","CC1C(=O)C(=O)c2c(C1=O)c(O)ccc2","C11H8O4",0.479,0,204.042258736,205.049535188,227.031479816,222.076084294,203.034982284,263.056111651999]
["BTM439",null,null,"AAXTZZIXHGRQNM-UHFFFAOYSA-N","InChI=1S/C16H26O4S/c1-2-3-7-14(8-5-4-6-13-17)15-9-11-16(12-10-15)21(18,19)20/h9-12,14,17H,2-8,13H2,1H3,(H,18,19,20)","OCCCCCC(c1ccc(cc1)S(=O)(=O)O)CCCC","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",143935,"4-(decan-5-yl)benzene-1-sulfonic acid","NOCAS_881146","KIIODTIGNUGDLO-UHFFFAOYSA-N","AAXTZZIXHGRQNM-UHFFFAOYSA-N","InChI=1S/C16H26O4S/c1-2-3-7-14(8-5-4-6-13-17)15-9-11-16(12-10-15)21(18,19)20/h9-12,14,17H,2-8,13H2,1H3,(H,18,19,20)","OCCCCCC(c1ccc(cc1)S(=O)(=O)O)CCCC","AAXTZZIXHGRQNM-UHFFFAOYSA-N","InChI=1S/C16H26O4S/c1-2-3-7-14(8-5-4-6-13-17)15-9-11-16(12-10-15)21(18,19)20/h9-12,14,17H,2-8,13H2,1H3,(H,18,19,20)","OCCCCCC(c1ccc(cc1)S(=O)(=O)O)CCCC","C16H26O4S1",4.23899999999999,0,314.155180042,315.162456494,337.144401122,332.1890056,313.14790359,373.169032957999]
["BTM440",null,null,"AAXUJTHAQTXQHX-UHFFFAOYSA-N","InChI=1S/C12H17N5O2/c13-8(11(18)19)4-1-2-6-17-7-3-5-9-10(17)16-12(14)15-9/h3,5,7-8H,1-2,4,6,13H2,(H2,14,15)(H,18,19)","OC(=O)C(CCCCn1cccc2c1nc(=N)[nH]2)N","BTMR1141;BTMR1140","N-Dealkylation of secondary arylalkylamine;N-Dealkylation of acyclic secondary amine","CYP3A4",12083,"Pentosidine","124505-87-9","AYEKKSTZQYEZPU-UHFFFAOYSA-N","AAXUJTHAQTXQHX-UHFFFAOYSA-N","InChI=1S/C12H17N5O2/c13-8(11(18)19)4-1-2-6-17-7-3-5-9-10(17)16-12(14)15-9/h3,5,7-8H,1-2,4,6,13H2,(H2,14,15)(H,18,19)","OC(=O)C(CCCCn1cccc2c1nc(=N)[nH]2)N","AAXUJTHAQTXQHX-UHFFFAOYSA-N","InChI=1S/C12H17N5O2/c13-8(11(18)19)4-1-2-6-17-7-3-5-9-10(17)16-12(14)15-9/h3,5,7-8H,1-2,4,6,13H2,(H2,14,15)(H,18,19)","OC(=O)C(CCCCn1cccc2c1nc(=N)[nH]2)N","C12H17N5O2",-0.254,0,263.138224834,264.145501286,286.127445914,281.172050392,262.130948382,322.15207775]
["BTM441",null,null,"AAXWOXOHRJSHMO-UHFFFAOYSA-N","InChI=1S/C20H24ClN3O3S/c1-13(23(2)3)12-28(25,26)18-9-8-17(19-20(18)27-19)24-11-10-16(22-24)14-4-6-15(21)7-5-14/h4-9,13,19-20H,10-12H2,1-3H3","CN(C(CS(=O)(=O)C1=CC=C(C2C1O2)N1CCC(=N1)c1ccc(cc1)Cl)C)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",101512,"2-[[4-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]phenyl]sulphonyl]-N,N-dimethyl-1-methylethylamine","67936-16-7","YTUDQPCUGVTOBD-UHFFFAOYSA-N","AAXWOXOHRJSHMO-UHFFFAOYSA-N","InChI=1S/C20H24ClN3O3S/c1-13(23(2)3)12-28(25,26)18-9-8-17(19-20(18)27-19)24-11-10-16(22-24)14-4-6-15(21)7-5-14/h4-9,13,19-20H,10-12H2,1-3H3","CN(C(CS(=O)(=O)C1=CC=C(C2C1O2)N1CCC(=N1)c1ccc(cc1)Cl)C)C","AAXWOXOHRJSHMO-UHFFFAOYSA-N","InChI=1S/C20H24ClN3O3S/c1-13(23(2)3)12-28(25,26)18-9-8-17(19-20(18)27-19)24-11-10-16(22-24)14-4-6-15(21)7-5-14/h4-9,13,19-20H,10-12H2,1-3H3","CN(C(CS(=O)(=O)C1=CC=C(C2C1O2)N1CCC(=N1)c1ccc(cc1)Cl)C)C","C20H24Cl1N3O3S1",2.44,0,421.122690098,422.12996655,444.111911178,439.156515656,420.115413646,480.136543013999]
["BTM442",null,null,"AAXZTFKLKUQQFW-UHFFFAOYSA-N","InChI=1S/C12H13NO6/c14-9(15)5-4-7(12(17)18)13-11(16)6-2-1-3-8-10(6)19-8/h1-3,7-8,10H,4-5H2,(H,13,16)(H,14,15)(H,17,18)","OC(=O)C(NC(=O)C1=CC=CC2C1O2)CCC(=O)O","BTMR1028","Epoxidation of arene","CYP3A4",96470,"N-benzoyl-DL-glutamic acid","6460-81-7","LPJXPACOXRZCCP-UHFFFAOYSA-N","AAXZTFKLKUQQFW-UHFFFAOYSA-N","InChI=1S/C12H13NO6/c14-9(15)5-4-7(12(17)18)13-11(16)6-2-1-3-8-10(6)19-8/h1-3,7-8,10H,4-5H2,(H,13,16)(H,14,15)(H,17,18)","OC(=O)C(NC(=O)C1=CC=CC2C1O2)CCC(=O)O","AAXZTFKLKUQQFW-UHFFFAOYSA-N","InChI=1S/C12H13NO6/c14-9(15)5-4-7(12(17)18)13-11(16)6-2-1-3-8-10(6)19-8/h1-3,7-8,10H,4-5H2,(H,13,16)(H,14,15)(H,17,18)","OC(=O)C(NC(=O)C1=CC=CC2C1O2)CCC(=O)O","C12H13N1O6",-0.908999999999999,0,267.074287146,268.081563598,290.063508226,285.108112704,266.067010694,326.088140062]
["BTM443",null,null,"AAXZWVWKGWXPJI-UHFFFAOYSA-N","InChI=1S/C29H44O9/c1-15-26(34)22(31)12-25(37-15)38-18-5-7-27(2)17(10-18)3-4-20-21(27)11-23(32)28(14-30)19(6-8-29(20,28)35)16-9-24(33)36-13-16/h9,15,17-23,25-26,30-32,34-35H,3-8,10-14H2,1-2H3","OCC12C(O)CC3C(C2(O)CCC1C1=CC(=O)OC1)CCC1C3(C)CCC(C1)OC1CC(O)C(C(O1)C)O","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",48926,"3ß,12ß,14-trihydroxy-5ß-card-20(22)-enolide, monodigitoxoside","28553-21-1","JFSXBMIFXZFKHD-UHFFFAOYSA-N","AAXZWVWKGWXPJI-UHFFFAOYSA-N","InChI=1S/C29H44O9/c1-15-26(34)22(31)12-25(37-15)38-18-5-7-27(2)17(10-18)3-4-20-21(27)11-23(32)28(14-30)19(6-8-29(20,28)35)16-9-24(33)36-13-16/h9,15,17-23,25-26,30-32,34-35H,3-8,10-14H2,1-2H3","OCC12C(O)CC3C(C2(O)CCC1C1=CC(=O)OC1)CCC1C3(C)CCC(C1)OC1CC(O)C(C(O1)C)O","AAXZWVWKGWXPJI-UHFFFAOYSA-N","InChI=1S/C29H44O9/c1-15-26(34)22(31)12-25(37-15)38-18-5-7-27(2)17(10-18)3-4-20-21(27)11-23(32)28(14-30)19(6-8-29(20,28)35)16-9-24(33)36-13-16/h9,15,17-23,25-26,30-32,34-35H,3-8,10-14H2,1-2H3","OCC12C(O)CC3C(C2(O)CCC1C1=CC(=O)OC1)CCC1C3(C)CCC(C1)OC1CC(O)C(C(O1)C)O","C29H44O9",2.366,0,536.298532988,537.30580944,559.287754068,554.332358546,535.291256536,595.312385903999]
["BTM444",null,null,"AAYANEHHWDZYRQ-UHFFFAOYSA-N","InChI=1S/C20H20ClN5O4S2/c1-24-6-7-25(14(27)10-24)20(29)30-19-16-15(31-8-9-32-16)18(28)26(19)13-5-3-11-2-4-12(21)22-17(11)23-13/h2-5,14,19,27H,6-10H2,1H3","CN1CCN(C(C1)O)C(=O)OC1N(c2ccc3c(n2)nc(cc3)Cl)C(=O)C2=C1SCCS2","BTMR1070;BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2C9;CYP2D6;CYP3A4",78016,"Suriclone","53813-83-5","RMXOUBDDDQUBKD-UHFFFAOYSA-N","AAYANEHHWDZYRQ-UHFFFAOYSA-N","InChI=1S/C20H20ClN5O4S2/c1-24-6-7-25(14(27)10-24)20(29)30-19-16-15(31-8-9-32-16)18(28)26(19)13-5-3-11-2-4-12(21)22-17(11)23-13/h2-5,14,19,27H,6-10H2,1H3","CN1CCN(C(C1)O)C(=O)OC1N(c2ccc3c(n2)nc(cc3)Cl)C(=O)C2=C1SCCS2","AAYANEHHWDZYRQ-UHFFFAOYSA-N","InChI=1S/C20H20ClN5O4S2/c1-24-6-7-25(14(27)10-24)20(29)30-19-16-15(31-8-9-32-16)18(28)26(19)13-5-3-11-2-4-12(21)22-17(11)23-13/h2-5,14,19,27H,6-10H2,1H3","CN1CCN(C(C1)O)C(=O)OC1N(c2ccc3c(n2)nc(cc3)Cl)C(=O)C2=C1SCCS2","C20H20Cl1N5O4S2",2.3,0,493.06452334,494.071799792,516.05374442,511.098348898,492.057246888,552.078376256]
["BTM445",null,null,"AAYBRCAOWYMBFQ-UHFFFAOYSA-N","InChI=1S/C18H16O4/c1-11(19)18-16(14-5-3-4-6-15(14)22-18)17(20)12-7-9-13(21-2)10-8-12/h3-11,19H,1-2H3","COc1ccc(cc1)C(=O)c1c(oc2c1cccc2)C(O)C","BTMR1076;BTMR1077;BTMR1074","Hydroxylation of penultimate aliphatic carbon adjacent to aromatic carbon;Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2B6",55613,"Methanone, (2-ethyl-3-benzofuranyl)(4-methoxyphenyl)-","3343-80-4","TTXQKBMNVDJBPZ-UHFFFAOYSA-N","AAYBRCAOWYMBFQ-UHFFFAOYSA-N","InChI=1S/C18H16O4/c1-11(19)18-16(14-5-3-4-6-15(14)22-18)17(20)12-7-9-13(21-2)10-8-12/h3-11,19H,1-2H3","COc1ccc(cc1)C(=O)c1c(oc2c1cccc2)C(O)C","AAYBRCAOWYMBFQ-UHFFFAOYSA-N","InChI=1S/C18H16O4/c1-11(19)18-16(14-5-3-4-6-15(14)22-18)17(20)12-7-9-13(21-2)10-8-12/h3-11,19H,1-2H3","COc1ccc(cc1)C(=O)c1c(oc2c1cccc2)C(O)C","C18H16O4",3.177,0,296.104858992,297.112135444,319.094080072,314.13868455,295.09758254,355.118711908]
["BTM446",null,null,"AAYCBHHRTRUBJE-UHFFFAOYSA-N","InChI=1S/C17H12BrFN4O/c1-9-21-22-16-17(24)20-15(11-4-2-3-5-13(11)19)12-8-10(18)6-7-14(12)23(9)16/h2-8,17,24H,1H3","Brc1ccc2c(c1)C(=NC(c1n2c(C)nn1)O)c1ccccc1F","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP2C9;CYP3A4",89773,"8-Bromo-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine","612526-40-6","VXGSZBZQCBNUIP-UHFFFAOYSA-N","AAYCBHHRTRUBJE-UHFFFAOYSA-N","InChI=1S/C17H12BrFN4O/c1-9-21-22-16-17(24)20-15(11-4-2-3-5-13(11)19)12-8-10(18)6-7-14(12)23(9)16/h2-8,17,24H,1H3","Brc1ccc2c(c1)C(=NC(c1n2c(C)nn1)O)c1ccccc1F","AAYCBHHRTRUBJE-UHFFFAOYSA-N","InChI=1S/C17H12BrFN4O/c1-9-21-22-16-17(24)20-15(11-4-2-3-5-13(11)19)12-8-10(18)6-7-14(12)23(9)16/h2-8,17,24H,1H3","Brc1ccc2c(c1)C(=NC(c1n2c(C)nn1)O)c1ccccc1F","C17H12Br1F1N4O1",5.47599999999999,0,386.017852144,387.025128596,409.007073224,404.051677702,385.010575692,445.031705059999]
["BTM447",null,null,"AAYHKAGVJKMFRR-NFSGFYSESA-N","InChI=1S/C34H28N6O17S4/c1-56-23-11-15(3-7-19(23)36-38-21-9-5-17-25(58(44,45)46)13-27(60(50,51)52)31(35)29(17)33(21)41)16-4-8-20(24(12-16)57-2)37-39-22-10-6-18-26(59(47,48)49)14-28(61(53,54)55)32(40-43)30(18)34(22)42/h3-14,21-22,40,43H,35H2,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b38-36+,39-37+","COc1cc(ccc1/N=N/C1C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/C1C=Cc2c(C1=O)c(NO)c(cc2S(=O)(=O)O)S(=O)(=O)O","BTMR0042","N-Hydroxylation of primary arylamine","CYP2C9;CYP3A4",45172,"C.I. Direct Blue 1","2610-05-01","RQXHONPYISNWJL-UHFFFAOYSA-N","AAYHKAGVJKMFRR-NFSGFYSESA-N","InChI=1S/C34H28N6O17S4/c1-56-23-11-15(3-7-19(23)36-38-21-9-5-17-25(58(44,45)46)13-27(60(50,51)52)31(35)29(17)33(21)41)16-4-8-20(24(12-16)57-2)37-39-22-10-6-18-26(59(47,48)49)14-28(61(53,54)55)32(40-43)30(18)34(22)42/h3-14,21-22,40,43H,35H2,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b38-36+,39-37+","COc1cc(ccc1/N=N/C1C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/C1C=Cc2c(C1=O)c(NO)c(cc2S(=O)(=O)O)S(=O)(=O)O","AAYHKAGVJKMFRR-UHFFFAOYSA-N","InChI=1S/C34H28N6O17S4/c1-56-23-11-15(3-7-19(23)36-38-21-9-5-17-25(58(44,45)46)13-27(60(50,51)52)31(35)29(17)33(21)41)16-4-8-20(24(12-16)57-2)37-39-22-10-6-18-26(59(47,48)49)14-28(61(53,54)55)32(40-43)30(18)34(22)42/h3-14,21-22,40,43H,35H2,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)","COc1cc(ccc1N=NC1C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)N=NC1C=Cc2c(C1=O)c(NO)c(cc2S(=O)(=O)O)S(=O)(=O)O","C34H28N6O17S4",3.37499999999999,0,920.039376416,921.046652868,943.028597496,938.073201974,919.032099964,979.053229332]
["BTM448",null,null,"AAYHPNFUILQYNU-UHFFFAOYSA-N","InChI=1S/C16H17NO/c18-12-6-5-11-17-15-9-3-1-7-13(15)14-8-2-4-10-16(14)17/h1-4,7-10,18H,5-6,11-12H2","OCCCCn1c2ccccc2c2c1cccc2","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",21966,"9-Butyl-9H-carbazole","1484-08-8","SQFONLULGFXJAA-UHFFFAOYSA-N","AAYHPNFUILQYNU-UHFFFAOYSA-N","InChI=1S/C16H17NO/c18-12-6-5-11-17-15-9-3-1-7-13(15)14-8-2-4-10-16(14)17/h1-4,7-10,18H,5-6,11-12H2","OCCCCn1c2ccccc2c2c1cccc2","AAYHPNFUILQYNU-UHFFFAOYSA-N","InChI=1S/C16H17NO/c18-12-6-5-11-17-15-9-3-1-7-13(15)14-8-2-4-10-16(14)17/h1-4,7-10,18H,5-6,11-12H2","OCCCCn1c2ccccc2c2c1cccc2","C16H17N1O1",3.842,0,239.131014174,240.138290626,262.120235254,257.164839732,238.123737722,298.14486709]
["BTM449",null,null,"AAYLCKLWGICNRA-UHFFFAOYSA-N","InChI=1S/C21H15N3O3/c1-26-20-22-19(23-21(24-20)27-2)14-8-4-11-5-9-15-16(25)10-6-12-3-7-13(14)17(11)18(12)15/h3-10,25H,1-2H3","COc1nc(OC)nc(n1)c1ccc2c3c1ccc1c3c(cc2)c(cc1)O","BTMR1309","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP3A4",54625,"1,3,5-Triazine, 2,4-dimethoxy-6-(1-pyrenyl)-","3271-22-5","FYGHRTSDRSCANY-UHFFFAOYSA-N","AAYLCKLWGICNRA-UHFFFAOYSA-N","InChI=1S/C21H15N3O3/c1-26-20-22-19(23-21(24-20)27-2)14-8-4-11-5-9-15-16(25)10-6-12-3-7-13(14)17(11)18(12)15/h3-10,25H,1-2H3","COc1nc(OC)nc(n1)c1ccc2c3c1ccc1c3c(cc2)c(cc1)O","AAYLCKLWGICNRA-UHFFFAOYSA-N","InChI=1S/C21H15N3O3/c1-26-20-22-19(23-21(24-20)27-2)14-8-4-11-5-9-15-16(25)10-6-12-3-7-13(14)17(11)18(12)15/h3-10,25H,1-2H3","COc1nc(OC)nc(n1)c1ccc2c3c1ccc1c3c(cc2)c(cc1)O","C21H15N3O3",4.93199999999999,0,357.11134137,358.118617822,380.10056245,375.145166928,356.104064918,416.125194285999]
["BTM450",null,null,"AAYMOFSOMKKTBZ-UHFFFAOYSA-N","InChI=1S/C20H21N5O/c1-23-9-10-24(18(26)12-23)20-14-6-4-5-13(14)15(11-21)19-22-16-7-2-3-8-17(16)25(19)20/h2-3,7-8,18,26H,4-6,9-10,12H2,1H3","N#Cc1c2CCCc2c(n2c1nc1c2cccc1)N1CCN(CC1O)C","BTMR1070;BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2C9;CYP2D6;CYP3A4",85745,"NULL","5871-78-3","GHWWPKGEXYATFJ-UHFFFAOYSA-N","AAYMOFSOMKKTBZ-UHFFFAOYSA-N","InChI=1S/C20H21N5O/c1-23-9-10-24(18(26)12-23)20-14-6-4-5-13(14)15(11-21)19-22-16-7-2-3-8-17(16)25(19)20/h2-3,7-8,18,26H,4-6,9-10,12H2,1H3","N#Cc1c2CCCc2c(n2c1nc1c2cccc1)N1CCN(CC1O)C","AAYMOFSOMKKTBZ-UHFFFAOYSA-N","InChI=1S/C20H21N5O/c1-23-9-10-24(18(26)12-23)20-14-6-4-5-13(14)15(11-21)19-22-16-7-2-3-8-17(16)25(19)20/h2-3,7-8,18,26H,4-6,9-10,12H2,1H3","N#Cc1c2CCCc2c(n2c1nc1c2cccc1)N1CCN(CC1O)C","C20H21N5O1",3.858,0,347.174610342,348.181886794,370.163831422,365.2084359,346.16733389,406.188463257999]
["BTM451",null,null,"AAYMZHRTEDUGRW-UHFFFAOYSA-N","InChI=1S/C6H6N2O4/c7-5-4(9)2-1-3(6(5)10)8(11)12/h1-2,9-10H,7H2","O=N(=O)c1ccc(c(c1O)N)O","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2A6;CYP2E1",90619,"sodium 2-amino-4-nitrophenoxide","61702-43-0","VLZVIIYRNMWPSN-UHFFFAOYSA-N","AAYMZHRTEDUGRW-UHFFFAOYSA-N","InChI=1S/C6H6N2O4/c7-5-4(9)2-1-3(6(5)10)8(11)12/h1-2,9-10H,7H2","[O-][N+](=O)c1ccc(c(c1O)N)O","AAYMZHRTEDUGRW-UHFFFAOYSA-N","InChI=1S/C6H6N2O4/c7-5-4(9)2-1-3(6(5)10)8(11)12/h1-2,9-10H,7H2","[O-][N+](=O)c1ccc(c(c1O)N)O","C6H6N2O4",2.001,0,170.032756692,171.040033144,193.021977772,188.06658225,169.02548024,229.046609607999]
["BTM452",null,null,"AAYNMBULIXNKKN-UHFFFAOYSA-N","InChI=1S/C34H32N2O2/c1-3-5-9-23-15-19-25(20-16-23)35-29-13-7-11-27-31(29)33(37)28-12-8-14-30(32(28)34(27)38)36-26-21-17-24(18-22-26)10-6-4-2/h3,7-8,11-22,35-36H,1,4-6,9-10H2,2H3","CCCCc1ccc(cc1)Nc1cccc2c1C(=O)c1cccc(c1C2=O)Nc1ccc(cc1)CCC=C","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",67205,"9,10-Anthracenedione, 1,5-bis[(4-butylphenyl)amino]-","42887-24-1","GRXYPNCZCDBAOC-UHFFFAOYSA-N","AAYNMBULIXNKKN-UHFFFAOYSA-N","InChI=1S/C34H32N2O2/c1-3-5-9-23-15-19-25(20-16-23)35-29-13-7-11-27-31(29)33(37)28-12-8-14-30(32(28)34(27)38)36-26-21-17-24(18-22-26)10-6-4-2/h3,7-8,11-22,35-36H,1,4-6,9-10H2,2H3","CCCCc1ccc(cc1)Nc1cccc2c1C(=O)c1cccc(c1C2=O)Nc1ccc(cc1)CCC=C","AAYNMBULIXNKKN-UHFFFAOYSA-N","InChI=1S/C34H32N2O2/c1-3-5-9-23-15-19-25(20-16-23)35-29-13-7-11-27-31(29)33(37)28-12-8-14-30(32(28)34(27)38)36-26-21-17-24(18-22-26)10-6-4-2/h3,7-8,11-22,35-36H,1,4-6,9-10H2,2H3","CCCCc1ccc(cc1)Nc1cccc2c1C(=O)c1cccc(c1C2=O)Nc1ccc(cc1)CCC=C","C34H32N2O2",9.244,0,500.246378284,501.253654736,523.235599364,518.280203842,499.239101832,559.2602312]
["BTM453",null,null,"AAYOTIOZHSDFAE-UHFFFAOYSA-N","InChI=1S/C13H10ClNO2/c14-8-3-1-4-9(7-8)15-13(16)10-5-2-6-11-12(10)17-11/h1-7,11-12H,(H,15,16)","Clc1cccc(c1)NC(=O)C1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",87859,"Benzamide, N-(3-chlorophenyl)-","6004-21-3","HCMMPLSOWUBZAH-UHFFFAOYSA-N","AAYOTIOZHSDFAE-UHFFFAOYSA-N","InChI=1S/C13H10ClNO2/c14-8-3-1-4-9(7-8)15-13(16)10-5-2-6-11-12(10)17-11/h1-7,11-12H,(H,15,16)","Clc1cccc(c1)NC(=O)C1=CC=CC2C1O2","AAYOTIOZHSDFAE-UHFFFAOYSA-N","InChI=1S/C13H10ClNO2/c14-8-3-1-4-9(7-8)15-13(16)10-5-2-6-11-12(10)17-11/h1-7,11-12H,(H,15,16)","Clc1cccc(c1)NC(=O)C1=CC=CC2C1O2","C13H10Cl1N1O2",1.896,0,247.04000628,248.047282732,270.02922736,265.073831838,246.032729828,306.053859195999]
["BTM454",null,null,"AAYPKYSKXKRZGV-UHFFFAOYSA-N","InChI=1S/C14H11NO/c1-9-13(16)7-6-11-8-10-4-2-3-5-12(10)15-14(9)11/h2-8,16H,1H3","Cc1c(O)ccc2c1nc1ccccc1c2","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",89334,"Acridine, 4-methyl-","610-51-5","SKLZCRNUJKGGRW-UHFFFAOYSA-N","AAYPKYSKXKRZGV-UHFFFAOYSA-N","InChI=1S/C14H11NO/c1-9-13(16)7-6-11-8-10-4-2-3-5-12(10)15-14(9)11/h2-8,16H,1H3","Cc1c(O)ccc2c1nc1ccccc1c2","AAYPKYSKXKRZGV-UHFFFAOYSA-N","InChI=1S/C14H11NO/c1-9-13(16)7-6-11-8-10-4-2-3-5-12(10)15-14(9)11/h2-8,16H,1H3","Cc1c(O)ccc2c1nc1ccccc1c2","C14H11N1O1",3.3,0,209.084063982,210.091340434,232.073285062,227.11788954,208.07678753,268.097916898]
["BTM455",null,null,"AAYYJCWYABHCAY-UHFFFAOYSA-N","InChI=1S/C36H52ClN3O4/c1-4-32(36(43)38-33-26-34(42)40(39-33)35-28(3)23-27(2)24-31(35)37)44-30-21-18-20-29(25-30)19-16-14-12-10-8-6-5-7-9-11-13-15-17-22-41/h18,20-21,23-25,32,41H,4-17,19,22,26H2,1-3H3,(H,38,39,43)","OCCCCCCCCCCCCCCCc1cccc(c1)OC(C(=O)N=C1CC(=O)N(N1)c1c(C)cc(cc1Cl)C)CC","BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",56286,"N-(1-(6-chloro-2,4-xylyl)-5-oxo-2-pyrazolin-3-yl)-2-(3-pentadecylphenoxy)butyramide","33956-01-3","YVJFRAPRCAGGMR-UHFFFAOYSA-N","AAYYJCWYABHCAY-UHFFFAOYSA-N","InChI=1S/C36H52ClN3O4/c1-4-32(36(43)38-33-26-34(42)40(39-33)35-28(3)23-27(2)24-31(35)37)44-30-21-18-20-29(25-30)19-16-14-12-10-8-6-5-7-9-11-13-15-17-22-41/h18,20-21,23-25,32,41H,4-17,19,22,26H2,1-3H3,(H,38,39,43)","OCCCCCCCCCCCCCCCc1cccc(c1)OC(C(=O)N=C1CC(=O)N(N1)c1c(C)cc(cc1Cl)C)CC","AAYYJCWYABHCAY-UHFFFAOYSA-N","InChI=1S/C36H52ClN3O4/c1-4-32(36(43)38-33-26-34(42)40(39-33)35-28(3)23-27(2)24-31(35)37)44-30-21-18-20-29(25-30)19-16-14-12-10-8-6-5-7-9-11-13-15-17-22-41/h18,20-21,23-25,32,41H,4-17,19,22,26H2,1-3H3,(H,38,39,43)","OCCCCCCCCCCCCCCCc1cccc(c1)OC(C(=O)N=C1CC(=O)N(N1)c1c(C)cc(cc1Cl)C)CC","C36H52Cl1N3O4",11.803,0,625.364634884,626.371911336,648.353855964,643.398460442,624.357358432,684.378487799999]
["BTM456",null,null,"AAYZQSOOUGWWNF-UHFFFAOYSA-N","InChI=1S/C13H11Cl2NO4/c1-3-19-13(18)10-6(2)20-16-12(10)11-8(14)4-7(17)5-9(11)15/h4-5,17H,3H2,1-2H3","CCOC(=O)c1c(C)onc1c1c(Cl)cc(cc1Cl)O","BTMR1047;BTMR1039","Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",41524,"Ethyl 3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxylate","24248-21-3","FKLYNWKQFIKJCQ-UHFFFAOYSA-N","AAYZQSOOUGWWNF-UHFFFAOYSA-N","InChI=1S/C13H11Cl2NO4/c1-3-19-13(18)10-6(2)20-16-12(10)11-8(14)4-7(17)5-9(11)15/h4-5,17H,3H2,1-2H3","CCOC(=O)c1c(C)onc1c1c(Cl)cc(cc1Cl)O","AAYZQSOOUGWWNF-UHFFFAOYSA-N","InChI=1S/C13H11Cl2NO4/c1-3-19-13(18)10-6(2)20-16-12(10)11-8(14)4-7(17)5-9(11)15/h4-5,17H,3H2,1-2H3","CCOC(=O)c1c(C)onc1c1c(Cl)cc(cc1Cl)O","C13H11Cl2N1O4",3.953,0,315.006513262,316.013789714,337.995734342,333.04033882,313.99923681,374.020366178]
["BTM457",null,null,"AAYZXFZKNIZMTP-UHFFFAOYSA-N","InChI=1S/C8H9Cl5O3/c9-5(6(10)11)8(12,13)7(15)16-4-2-1-3-14/h14H,1-4H2","OCCCCOC(=O)C(C(=C(Cl)Cl)Cl)(Cl)Cl","BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP3A4",115307,"3-Butenoic acid, 2,2,3,4,4-pentachloro-, butyl ester","75147-20-5","JZJILZTVTMMGAR-UHFFFAOYSA-N","AAYZXFZKNIZMTP-UHFFFAOYSA-N","InChI=1S/C8H9Cl5O3/c9-5(6(10)11)8(12,13)7(15)16-4-2-1-3-14/h14H,1-4H2","OCCCCOC(=O)C(C(=C(Cl)Cl)Cl)(Cl)Cl","AAYZXFZKNIZMTP-UHFFFAOYSA-N","InChI=1S/C8H9Cl5O3/c9-5(6(10)11)8(12,13)7(15)16-4-2-1-3-14/h14H,1-4H2","OCCCCOC(=O)C(C(=C(Cl)Cl)Cl)(Cl)Cl","C8H9Cl5O3",3.051,0,327.899432698,328.90670915,350.888653778,345.933258256,326.892156246,386.913285613999]
["BTM458",null,null,"AAZDQEPFZMPIOZ-UHFFFAOYSA-N","InChI=1S/C23H33NO3/c1-14(2)24-12-19(25)13-27-23(21-15(3)8-7-9-16(21)4)22-17(5)10-11-20(26)18(22)6/h7-11,14,19,23-26H,12-13H2,1-6H3","OC(COC(c1c(C)ccc(c1C)O)c1c(C)cccc1C)CNC(C)C","BTMR1045;BTMR1047","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",32644,"xipranolol","19179-78-3","NCDUZGLNHCZFNZ-UHFFFAOYSA-N","AAZDQEPFZMPIOZ-UHFFFAOYSA-N","InChI=1S/C23H33NO3/c1-14(2)24-12-19(25)13-27-23(21-15(3)8-7-9-16(21)4)22-17(5)10-11-20(26)18(22)6/h7-11,14,19,23-26H,12-13H2,1-6H3","OC(COC(c1c(C)ccc(c1C)O)c1c(C)cccc1C)CNC(C)C","AAZDQEPFZMPIOZ-UHFFFAOYSA-N","InChI=1S/C23H33NO3/c1-14(2)24-12-19(25)13-27-23(21-15(3)8-7-9-16(21)4)22-17(5)10-11-20(26)18(22)6/h7-11,14,19,23-26H,12-13H2,1-6H3","OC(COC(c1c(C)ccc(c1C)O)c1c(C)cccc1C)CNC(C)C","C23H33N1O3",4.26099999999999,0,371.246043926,372.253320378,394.235265006,389.279869484,370.238767474,430.259896841999]
["BTM459",null,null,"AAZFPMHPJJCPCR-UHFFFAOYSA-N","InChI=1S/C25H35BrO5/c1-22(2,3)21(29)30-11-8-15(27)24(5)14-6-7-23(4)17(12-9-13(12)19(23)28)16(14)18(26)20-25(24,10-11)31-20/h11-18,20,27H,6-10H2,1-5H3","BrC1C2C3C4CC4C(=O)C3(C)CCC2C2(C3(C1O3)CC(CC2O)OC(=O)C(C)(C)C)C","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",129365,"3'H-Cycloprop[15,16]androst-15-en-17-one, 7-bromo-3-(2,2-dimethyl-1-oxopropoxy)-5,6-epoxydihydro-, (3ß,5ß,6ß,7a,15a,16a)-","863329-69-5","NJOBSSPFBRMYST-UHFFFAOYSA-N","AAZFPMHPJJCPCR-UHFFFAOYSA-N","InChI=1S/C25H35BrO5/c1-22(2,3)21(29)30-11-8-15(27)24(5)14-6-7-23(4)17(12-9-13(12)19(23)28)16(14)18(26)20-25(24,10-11)31-20/h11-18,20,27H,6-10H2,1-5H3","BrC1C2C3C4CC4C(=O)C3(C)CCC2C2(C3(C1O3)CC(CC2O)OC(=O)C(C)(C)C)C","AAZFPMHPJJCPCR-UHFFFAOYSA-N","InChI=1S/C25H35BrO5/c1-22(2,3)21(29)30-11-8-15(27)24(5)14-6-7-23(4)17(12-9-13(12)19(23)28)16(14)18(26)20-25(24,10-11)31-20/h11-18,20,27H,6-10H2,1-5H3","BrC1C2C3C4CC4C(=O)C3(C)CCC2C2(C3(C1O3)CC(CC2O)OC(=O)C(C)(C)C)C","C25H35Br1O5",3.08,0,494.16678712,495.174063572,517.1560082,512.200612678,493.159510668,553.180640036]
["BTM460",null,null,"AAZNALHNIVHQCN-UHFFFAOYSA-N","InChI=1S/C10H8F2N4O2/c11-5-2-1-3-6(12)8(5)10(18)16-4-7(9(13)17)14-15-16/h1-4,10,18H,(H2,13,17)","Fc1cccc(c1C(n1nnc(c1)C(=N)O)O)F","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",4661,"Rufinamide","106308-44-5","POGQSBRIGCQNEG-UHFFFAOYSA-N","AAZNALHNIVHQCN-UHFFFAOYSA-N","InChI=1S/C10H8F2N4O2/c11-5-2-1-3-6(12)8(5)10(18)16-4-7(9(13)17)14-15-16/h1-4,10,18H,(H2,13,17)","Fc1cccc(c1C(n1nnc(c1)C(=N)O)O)F","AAZNALHNIVHQCN-UHFFFAOYSA-N","InChI=1S/C10H8F2N4O2/c11-5-2-1-3-6(12)8(5)10(18)16-4-7(9(13)17)14-15-16/h1-4,10,18H,(H2,13,17)","Fc1cccc(c1C(n1nnc(c1)C(=N)O)O)F","C10H8F2N4O2",1.557,0,254.061531936,255.068808388,277.050753016,272.095357494,253.054255484,313.075384851999]
["BTM461",null,null,"AAZPDORTENYCSS-NFSGFYSESA-N","InChI=1S/C34H27N5O14S3/c1-52-26-11-16(3-7-23(26)36-38-31-22-6-5-21(54(43,44)45)10-18(22)13-29(33(31)41)56(49,50)51)17-4-8-24(27(12-17)53-2)37-39-32-28(55(46,47)48)14-19-9-20(35)15-25(40)30(19)34(32)42/h3-15,31-32,40H,35H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)/b38-36+,39-37+","COc1cc(ccc1/N=N/C1c2ccc(cc2C=C(C1=O)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/C1C(=O)c2c(O)cc(cc2C=C1S(=O)(=O)O)N","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP2D6;CYP3A4",102288,"Trisodium 4-[[4'-[(6-amino-1-hydroxy-3-sulphonato-2-naphthyl)azo]-3,3'-dimethoxy[1,1'-biphenyl]-4-yl]azo]-3-hydroxynaphthalene-2,7-disulphonate","68084-22-0","CJUZMEJHDMDIOT-UHFFFAOYSA-N","AAZPDORTENYCSS-NFSGFYSESA-N","InChI=1S/C34H27N5O14S3/c1-52-26-11-16(3-7-23(26)36-38-31-22-6-5-21(54(43,44)45)10-18(22)13-29(33(31)41)56(49,50)51)17-4-8-24(27(12-17)53-2)37-39-32-28(55(46,47)48)14-19-9-20(35)15-25(40)30(19)34(32)42/h3-15,31-32,40H,35H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)/b38-36+,39-37+","COc1cc(ccc1/N=N/C1c2ccc(cc2C=C(C1=O)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/C1C(=O)c2c(O)cc(cc2C=C1S(=O)(=O)O)N","AAZPDORTENYCSS-UHFFFAOYSA-N","InChI=1S/C34H27N5O14S3/c1-52-26-11-16(3-7-23(26)36-38-31-22-6-5-21(54(43,44)45)10-18(22)13-29(33(31)41)56(49,50)51)17-4-8-24(27(12-17)53-2)37-39-32-28(55(46,47)48)14-19-9-20(35)15-25(40)30(19)34(32)42/h3-15,31-32,40H,35H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)","COc1cc(ccc1N=NC1c2ccc(cc2C=C(C1=O)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)N=NC1C(=O)c2c(O)cc(cc2C=C1S(=O)(=O)O)N","C34H27N5O14S3",1.737,0,825.071662784,826.078939236,848.060883864,843.105488342,824.064386332,884.0855157]
["BTM462",null,null,"AAZPIPZPKQDKJW-UHFFFAOYSA-N","InChI=1S/C12H4Br6O2/c13-4-1-6(15)12(7(16)2-4)20-8-3-5(14)9(17)11(19)10(8)18/h1-3,19H","Brc1cc(Br)c(c(c1)Br)Oc1cc(Br)c(c(c1Br)O)Br","BTMR1040;BTMR1039","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",35563,"2,2',4,4',5,6'-Hexabromodiphenyl ether","207122-15-4","VHNPZYZQKWIWOD-UHFFFAOYSA-N","AAZPIPZPKQDKJW-UHFFFAOYSA-N","InChI=1S/C12H4Br6O2/c13-4-1-6(15)12(7(16)2-4)20-8-3-5(14)9(17)11(19)10(8)18/h1-3,19H","Brc1cc(Br)c(c(c1)Br)Oc1cc(Br)c(c(c1Br)O)Br","AAZPIPZPKQDKJW-UHFFFAOYSA-N","InChI=1S/C12H4Br6O2/c13-4-1-6(15)12(7(16)2-4)20-8-3-5(14)9(17)11(19)10(8)18/h1-3,19H","Brc1cc(Br)c(c(c1)Br)Oc1cc(Br)c(c(c1Br)O)Br","C12H4Br6O2",7.885,0,653.531156768,654.53843322,676.520377848,671.564982326,652.523880316,712.545009684]
["BTM463",null,null,"AAZQKXYDJTVPBQ-UHFFFAOYSA-N","InChI=1S/C16H22Cl2O4/c17-13-7-8-15(14(18)11-13)22-12-16(20)21-10-6-4-2-1-3-5-9-19/h7-8,11,19H,1-6,9-10,12H2","OCCCCCCCCOC(=O)COc1ccc(cc1Cl)Cl","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",32870,"2,4-D-octyl [ISO]","1928-44-5","JWEDKKSQRXHXJD-UHFFFAOYSA-N","AAZQKXYDJTVPBQ-UHFFFAOYSA-N","InChI=1S/C16H22Cl2O4/c17-13-7-8-15(14(18)11-13)22-12-16(20)21-10-6-4-2-1-3-5-9-19/h7-8,11,19H,1-6,9-10,12H2","OCCCCCCCCOC(=O)COc1ccc(cc1Cl)Cl","AAZQKXYDJTVPBQ-UHFFFAOYSA-N","InChI=1S/C16H22Cl2O4/c17-13-7-8-15(14(18)11-13)22-12-16(20)21-10-6-4-2-1-3-5-9-19/h7-8,11,19H,1-6,9-10,12H2","OCCCCCCCCOC(=O)COc1ccc(cc1Cl)Cl","C16H22Cl2O4",4.745,0,348.089514604,349.096791056,371.078735684,366.123340162,347.082238152,407.10336752]
["BTM464",null,null,"AAZVBUILWJCYMN-WLKNJCCYSA-N","InChI=1S/C27H24N6O7S/c1-13-9-15(3-6-21(13)31-33-23-12-25(41(38,39)40)20(29)11-19(23)28)17-5-7-22(14(2)26(17)35)32-30-16-4-8-24(34)18(10-16)27(36)37/h3-12,16,35H,28-29H2,1-2H3,(H,36,37)(H,38,39,40)/b32-30?,33-31+","OC(=O)C1=CC(C=CC1=O)N=Nc1ccc(c(c1C)O)c1ccc(c(c1)C)/N=N/c1cc(c(cc1N)N)S(=O)(=O)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C9;CYP3A4",101266,"Disodium 5-[[4'-[(2,4-diamino-5-sulphonatophenyl)azo]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]azo]salicylate","67893-48-5","SFZBDXUSSPDNMQ-UHFFFAOYSA-N","AAZVBUILWJCYMN-WLKNJCCYSA-N","InChI=1S/C27H24N6O7S/c1-13-9-15(3-6-21(13)31-33-23-12-25(41(38,39)40)20(29)11-19(23)28)17-5-7-22(14(2)26(17)35)32-30-16-4-8-24(34)18(10-16)27(36)37/h3-12,16,35H,28-29H2,1-2H3,(H,36,37)(H,38,39,40)/b32-30?,33-31+","OC(=O)C1=CC(C=CC1=O)N=Nc1ccc(c(c1C)O)c1ccc(c(c1)C)/N=N/c1cc(c(cc1N)N)S(=O)(=O)O","AAZVBUILWJCYMN-UHFFFAOYSA-N","InChI=1S/C27H24N6O7S/c1-13-9-15(3-6-21(13)31-33-23-12-25(41(38,39)40)20(29)11-19(23)28)17-5-7-22(14(2)26(17)35)32-30-16-4-8-24(34)18(10-16)27(36)37/h3-12,16,35H,28-29H2,1-2H3,(H,36,37)(H,38,39,40)","OC(=O)C1=CC(C=CC1=O)N=Nc1ccc(c(c1C)O)c1ccc(c(c1)C)N=Nc1cc(c(cc1N)N)S(=O)(=O)O","C27H24N6O7S1",5.028,0,576.142717898,577.14999435,599.131938978,594.176543456,575.135441446,635.156570814]
["BTM465",null,null,"AAZWGOBRIVVVKS-YMZYAJTMSA-N","InChI=1S/C36H28N4O10S2/c1-2-40(28-12-7-9-21-8-3-4-10-24(21)28)36(44)22-14-16-23(17-15-22)38-39-33-31(52(48,49)50)20-26-30(51(45,46)47)19-18-27(32(26)34(33)42)37-35(43)25-11-5-6-13-29(25)41/h3-20,33,41H,2H2,1H3,(H,37,43)(H,45,46,47)(H,48,49,50)/b39-38+","CCN(c1cccc2c1cccc2)C(=O)c1ccc(cc1)/N=N/C1C(=Cc2c(C1=O)c(ccc2S(=O)(=O)O)N=C(c1ccccc1O)O)S(=O)(=O)O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9;CYP3A4;CYP2D6",95751,"Disodium 4-(benzoylamino)-6-[[4-[(ethyl-1-naphthylamino)carbonyl]phenyl]azo]-5-hydroxynaphthalene-1,7-disulphonate","6417-36-3","JTARGZHIBULIOC-UHFFFAOYSA-N","AAZWGOBRIVVVKS-YMZYAJTMSA-N","InChI=1S/C36H28N4O10S2/c1-2-40(28-12-7-9-21-8-3-4-10-24(21)28)36(44)22-14-16-23(17-15-22)38-39-33-31(52(48,49)50)20-26-30(51(45,46)47)19-18-27(32(26)34(33)42)37-35(43)25-11-5-6-13-29(25)41/h3-20,33,41H,2H2,1H3,(H,37,43)(H,45,46,47)(H,48,49,50)/b39-38+","CCN(c1cccc2c1cccc2)C(=O)c1ccc(cc1)/N=N/C1C(=Cc2c(C1=O)c(ccc2S(=O)(=O)O)N=C(c1ccccc1O)O)S(=O)(=O)O","AAZWGOBRIVVVKS-UHFFFAOYSA-N","InChI=1S/C36H28N4O10S2/c1-2-40(28-12-7-9-21-8-3-4-10-24(21)28)36(44)22-14-16-23(17-15-22)38-39-33-31(52(48,49)50)20-26-30(51(45,46)47)19-18-27(32(26)34(33)42)37-35(43)25-11-5-6-13-29(25)41/h3-20,33,41H,2H2,1H3,(H,37,43)(H,45,46,47)(H,48,49,50)","CCN(c1cccc2c1cccc2)C(=O)c1ccc(cc1)N=NC1C(=Cc2c(C1=O)c(ccc2S(=O)(=O)O)N=C(c1ccccc1O)O)S(=O)(=O)O","C36H28N4O10S2",5.001,0,740.124684596,741.131961048,763.113905676,758.158510154,739.117408144,799.138537512]
["BTM466",null,null,"AAZWPBRZHQRUSP-UHFFFAOYSA-N","InChI=1S/C19H20O3/c1-19(2,21)16-9-7-15(8-10-16)18(20)13-6-14-4-11-17(22-3)12-5-14/h4-13,21H,1-3H3","COc1ccc(cc1)C=CC(=O)c1ccc(cc1)C(O)(C)C","BTMR1076;BTMR1077;BTMR0071;BTMR1075","Hydroxylation of penultimate aliphatic carbon adjacent to aromatic carbon;Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Allylic hydroxylation;Hydroxylation of penultimate aliphatic tertiary carbon","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2B6",135758,"4'-isopropyl-4-methoxychalcone","93777-34-5","DUPLPFCNUBOQMC-UHFFFAOYSA-N","AAZWPBRZHQRUSP-UHFFFAOYSA-N","InChI=1S/C19H20O3/c1-19(2,21)16-9-7-15(8-10-16)18(20)13-6-14-4-11-17(22-3)12-5-14/h4-13,21H,1-3H3","COc1ccc(cc1)C=CC(=O)c1ccc(cc1)C(O)(C)C","AAZWPBRZHQRUSP-UHFFFAOYSA-N","InChI=1S/C19H20O3/c1-19(2,21)16-9-7-15(8-10-16)18(20)13-6-14-4-11-17(22-3)12-5-14/h4-13,21H,1-3H3","COc1ccc(cc1)C=CC(=O)c1ccc(cc1)C(O)(C)C","C19H20O3",3.588,0,296.1412445,297.148520952,319.13046558,314.175070058,295.133968048,355.155097416]
["BTM467",null,null,"AAZXIZVUEGNTFF-UHFFFAOYSA-N","InChI=1S/C17H18ClNO2/c18-12-7-8-15(19-10-11-5-6-11)14(9-12)17(21)13-3-1-2-4-16(13)20/h1-4,7-9,11,17,19-21H,5-6,10H2","Clc1ccc(c(c1)C(c1ccccc1O)O)NCC1CC1","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2D6",49546,"Benzhydrol, 5-chloro-2-[(cyclopropylmethyl)amino]-","2896-99-3","UBFGPBAYWABTDN-UHFFFAOYSA-N","AAZXIZVUEGNTFF-UHFFFAOYSA-N","InChI=1S/C17H18ClNO2/c18-12-7-8-15(19-10-11-5-6-11)14(9-12)17(21)13-3-1-2-4-16(13)20/h1-4,7-9,11,17,19-21H,5-6,10H2","Clc1ccc(c(c1)C(c1ccccc1O)O)NCC1CC1","AAZXIZVUEGNTFF-UHFFFAOYSA-N","InChI=1S/C17H18ClNO2/c18-12-7-8-15(19-10-11-5-6-11)14(9-12)17(21)13-3-1-2-4-16(13)20/h1-4,7-9,11,17,19-21H,5-6,10H2","Clc1ccc(c(c1)C(c1ccccc1O)O)NCC1CC1","C17H18Cl1N1O2",4.244,0,303.102606536,304.109882988,326.091827616,321.136432094,302.095330084,362.116459452]
["BTM468",null,null,"AAZYQLUYBRNCQC-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c1-5-4-8-10(13-8)6(2)9(5)11-7(3)12/h4,8,10H,1-3H3,(H,11,12)","CC(=NC1=C(C)C2C(C=C1C)O2)O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2E1;CYP3A4",37512,"Acetamide, N-(2,6-dimethylphenyl)-","2198-53-0","NRPTXWYBRKRZES-UHFFFAOYSA-N","AAZYQLUYBRNCQC-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c1-5-4-8-10(13-8)6(2)9(5)11-7(3)12/h4,8,10H,1-3H3,(H,11,12)","CC(=NC1=C(C)C2C(C=C1C)O2)O","AAZYQLUYBRNCQC-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c1-5-4-8-10(13-8)6(2)9(5)11-7(3)12/h4,8,10H,1-3H3,(H,11,12)","CC(=NC1=C(C)C2C(C=C1C)O2)O","C10H13N1O2",0.591,0,179.094628666,180.101905118,202.083849746,197.128454224,178.087352214,238.108481581999]
["BTM469",null,null,"AAZYWUSIQDJTDH-XYOKQWHBSA-N","InChI=1S/C12H16O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-8,10,13H,9H2,1-2H3/b12-8+","OC/C(=C\\C(C)C)/c1ccccc1","BTMR1172","Reduction of aldehyde to alcohol","CYP3A4","46175;46176","4-METHYL-2-PHENYL-2-PENTENAL","26643-91-4","ULRYRAHIBWLZKC-UHFFFAOYSA-N","AAZYWUSIQDJTDH-XYOKQWHBSA-N","InChI=1S/C12H16O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-8,10,13H,9H2,1-2H3/b12-8+","OC/C(=C\\C(C)C)/c1ccccc1","AAZYWUSIQDJTDH-UHFFFAOYSA-N","InChI=1S/C12H16O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-8,10,13H,9H2,1-2H3","OCC(=CC(C)C)c1ccccc1","C12H16O1",3.173,0,176.120115132,177.127391584,199.109336212,194.15394069,175.11283868,235.133968047999]
["BTM470",null,null,"ABABHYVRQSVBDW-UHFFFAOYSA-O","InChI=1S/C16H17F15N2O4/c1-33(2,6-7(34)8(35)36)5-3-4-32-9(37)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h7,34H,3-6H2,1-2H3,(H-,32,35,36,37)/p+1","OC(C(=O)O)C[N+](CCCN=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)(C)C","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP3A4",74060,"POLYFLGSID_880208","5158-52-1","JREGIWWPXUQSBC-UHFFFAOYSA-O","ABABHYVRQSVBDW-UHFFFAOYSA-O","InChI=1S/C16H17F15N2O4/c1-33(2,6-7(34)8(35)36)5-3-4-32-9(37)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h7,34H,3-6H2,1-2H3,(H-,32,35,36,37)/p+1","OC(C(=O)O)C[N+](CCCN=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)(C)C","ABABHYVRQSVBDW-UHFFFAOYSA-O","InChI=1S/C16H17F15N2O4/c1-33(2,6-7(34)8(35)36)5-3-4-32-9(37)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h7,34H,3-6H2,1-2H3,(H-,32,35,36,37)/p+1","OC(C(=O)O)C[N+](CCCN=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)(C)C","C16H18F15N2O4",4.909,1,587.102705076,588.109981528,610.091926156,605.136530634,586.095428624,646.116557991999]
["BTM471",null,null,"ABACRBKSCDWALZ-UHFFFAOYSA-N","InChI=1S/C14H28N2O/c1-3-16(4-2)9-8-11-10-15-14-12(11)6-5-7-13(14)17/h11-15,17H,3-10H2,1-2H3","CCN(CCC1CNC2C1CCCC2O)CC","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2D6;CYP3A4",89256,"Diethyltryptamine","61-51-8","LSSUMOWDTKZHHT-UHFFFAOYSA-N","ABACRBKSCDWALZ-UHFFFAOYSA-N","InChI=1S/C14H28N2O/c1-3-16(4-2)9-8-11-10-15-14-12(11)6-5-7-13(14)17/h11-15,17H,3-10H2,1-2H3","CCN(CCC1CNC2C1CCCC2O)CC","ABACRBKSCDWALZ-UHFFFAOYSA-N","InChI=1S/C14H28N2O/c1-3-16(4-2)9-8-11-10-15-14-12(11)6-5-7-13(14)17/h11-15,17H,3-10H2,1-2H3","CCN(CCC1CNC2C1CCCC2O)CC","C14H28N2O1",1.793,0,240.220163536,241.227439988,263.209384616,258.253989094,239.212887084,299.234016452]
["BTM472",null,null,"ABADFMRLNZLLKL-UHFFFAOYSA-N","InChI=1S/C20H18N4O5/c1-10-4-7-16(11(2)8-10)24(29)20(28)17(12(3)25)23-22-13-5-6-14-15(9-13)19(27)21-18(14)26/h4-9,17,29H,1-3H3,(H,21,26,27)","Cc1ccc(c(c1)C)N(C(=O)C(C(=O)C)N=Nc1ccc2c(c1)C(=O)N=C2O)O","BTMR1104","N-Hydroxylation of secondary arylamide","CYP1A2",144345,"2-[(2,3-dihydro-1,3-dioxo-1H-isoindol-5-yl)azo]-N-(2,4-dimethylphenyl)-3-oxobutanamide","NA","GJGFLTAKFLXPES-UHFFFAOYSA-N","ABADFMRLNZLLKL-UHFFFAOYSA-N","InChI=1S/C20H18N4O5/c1-10-4-7-16(11(2)8-10)24(29)20(28)17(12(3)25)23-22-13-5-6-14-15(9-13)19(27)21-18(14)26/h4-9,17,29H,1-3H3,(H,21,26,27)","Cc1ccc(c(c1)C)N(C(=O)C(C(=O)C)N=Nc1ccc2c(c1)C(=O)N=C2O)O","ABADFMRLNZLLKL-UHFFFAOYSA-N","InChI=1S/C20H18N4O5/c1-10-4-7-16(11(2)8-10)24(29)20(28)17(12(3)25)23-22-13-5-6-14-15(9-13)19(27)21-18(14)26/h4-9,17,29H,1-3H3,(H,21,26,27)","Cc1ccc(c(c1)C)N(C(=O)C(C(=O)C)N=Nc1ccc2c(c1)C(=O)N=C2O)O","C20H18N4O5",3.14799999999999,0,394.127719716,395.134996168,417.116940796,412.161545274,393.120443264,453.141572631999]
["BTM473",null,null,"ABAIQKVFILEBGK-UHFFFAOYSA-N","InChI=1S/C19H24N2O2/c1-21(23)14-12-20(13-15-21)16-19(22,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,22H,12-16H2,1H3","OC(c1ccccc1)(c1ccccc1)CN1CCN(=O)(CC1)C","BTMR1099;BTMR1100","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine","CYP1A2;CYP2C19;CYP2D6;CYP3A4",36886,"1-Piperazineethanol, alpha,alpha-diphenyl-4-methyl-","21579-78-2","BNYKNAMROLCQRS-UHFFFAOYSA-N","ABAIQKVFILEBGK-UHFFFAOYSA-N","InChI=1S/C19H24N2O2/c1-21(23)14-12-20(13-15-21)16-19(22,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,22H,12-16H2,1H3","OC(c1ccccc1)(c1ccccc1)CN1CCN(=O)(CC1)C","ABAIQKVFILEBGK-UHFFFAOYSA-N","InChI=1S/C19H24N2O2/c1-21(23)14-12-20(13-15-21)16-19(22,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,22H,12-16H2,1H3","OC(c1ccccc1)(c1ccccc1)CN1CCN(=O)(CC1)C","C19H24N2O2",1.483,0,312.183778028,313.19105448,335.172999108,330.217603586,311.176501576,371.197630943999]
["BTM474",null,null,"ABAIRFUEODPBEC-KOEQRZSOSA-N","InChI=1S/C24H33NO5/c1-7-10-18(26)21-14(5)11-13(4)20(15(21)6)16-12-19(27)22(24(29)23(16)28)17(8-2)25-30-9-3/h11,16,22-23,28H,7-10,12H2,1-6H3/b25-17+","CCO/N=C(/C1C(=O)CC(C(C1=O)O)c1c(C)cc(c(c1C)C(=O)CCC)C)\\CC","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP2C9;CYP2C19;CYP2D6;CYP3A4",17903,"Butroxydim","138164-12-2","IXUIDTVHIROPBX-UHFFFAOYSA-N","ABAIRFUEODPBEC-KOEQRZSOSA-N","InChI=1S/C24H33NO5/c1-7-10-18(26)21-14(5)11-13(4)20(15(21)6)16-12-19(27)22(24(29)23(16)28)17(8-2)25-30-9-3/h11,16,22-23,28H,7-10,12H2,1-6H3/b25-17+","CCO/N=C(/C1C(=O)CC(C(C1=O)O)c1c(C)cc(c(c1C)C(=O)CCC)C)\\CC","ABAIRFUEODPBEC-UHFFFAOYSA-N","InChI=1S/C24H33NO5/c1-7-10-18(26)21-14(5)11-13(4)20(15(21)6)16-12-19(27)22(24(29)23(16)28)17(8-2)25-30-9-3/h11,16,22-23,28H,7-10,12H2,1-6H3","CCON=C(C1C(=O)CC(C(C1=O)O)c1c(C)cc(c(c1C)C(=O)CCC)C)CC","C24H33N1O5",3.63199999999999,0,415.235873166,416.243149618,438.225094246,433.269698724,414.228596714,474.249726081999]
["BTM475",null,null,"ABAJJVKTCJVBOH-UHFFFAOYSA-N","InChI=1S/C10H14O2/c1-7-2-3-9-8(5-11)6-12-10(9)4-7/h6-7,11H,2-5H2,1H3","OCc1coc2c1CCC(C2)C","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP2E1;CYP3A4","30293;71093","(R)-(+)-Menthofuran;4,5,6,7-tetrahydro-3,6-dimethylbenzofuran","17957-94-7;494-90-6","YGWKXXYGDYYFJU-UHFFFAOYSA-N","ABAJJVKTCJVBOH-UHFFFAOYSA-N","InChI=1S/C10H14O2/c1-7-2-3-9-8(5-11)6-12-10(9)4-7/h6-7,11H,2-5H2,1H3","OCc1coc2c1CCC(C2)C","ABAJJVKTCJVBOH-UHFFFAOYSA-N","InChI=1S/C10H14O2/c1-7-2-3-9-8(5-11)6-12-10(9)4-7/h6-7,11H,2-5H2,1H3","OCc1coc2c1CCC(C2)C","C10H14O2",1.431,0,166.099379688,167.10665614,189.088600768,184.133205246,165.092103236,225.113232603999]
["BTM476",null,null,"ABAKJPFADUBCHT-UHFFFAOYSA-N","InChI=1S/C44H80N2O16/c1-15-30-43(10,55)37(51)23(4)33(48)21(2)18-44(20-47,62-31-17-29(46(13)14)34(49)26(7)57-31)39(61-41-35(50)28(45(11)12)16-22(3)56-41)24(5)36(25(6)40(53)59-30)60-32-19-42(9,54)38(52)27(8)58-32/h21-32,34-39,41,47,49-52,54-55H,15-20H2,1-14H3","CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)O)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(CO)OC1OC(C)C(C(C1)N(C)C)O","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",48242,"Megalomicin A","28022-11-9","LRWRQTMTYVZKQW-UHFFFAOYSA-N","ABAKJPFADUBCHT-UHFFFAOYSA-N","InChI=1S/C44H80N2O16/c1-15-30-43(10,55)37(51)23(4)33(48)21(2)18-44(20-47,62-31-17-29(46(13)14)34(49)26(7)57-31)39(61-41-35(50)28(45(11)12)16-22(3)56-41)24(5)36(25(6)40(53)59-30)60-32-19-42(9,54)38(52)27(8)58-32/h21-32,34-39,41,47,49-52,54-55H,15-20H2,1-14H3","CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)O)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(CO)OC1OC(C)C(C(C1)N(C)C)O","ABAKJPFADUBCHT-UHFFFAOYSA-N","InChI=1S/C44H80N2O16/c1-15-30-43(10,55)37(51)23(4)33(48)21(2)18-44(20-47,62-31-17-29(46(13)14)34(49)26(7)57-31)39(61-41-35(50)28(45(11)12)16-22(3)56-41)24(5)36(25(6)40(53)59-30)60-32-19-42(9,54)38(52)27(8)58-32/h21-32,34-39,41,47,49-52,54-55H,15-20H2,1-14H3","CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)O)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(CO)OC1OC(C)C(C(C1)N(C)C)O","C44H80N2O16",0.247999999999999,0,892.5507845,893.558060952,915.54000558,910.584610058,891.543508048,951.564637416]
["BTM477","[(E)-3-phenylprop-2-enyl] 4-hydroxybenzoate",null,"ABAMTWRWZMIEJZ-QPJJXVBHSA-N","InChI=1S/C16H14O3/c17-15-10-8-14(9-11-15)16(18)19-12-4-7-13-5-2-1-3-6-13/h1-11,17H,12H2/b7-4+","Oc1ccc(cc1)C(=O)OC/C=C/c1ccccc1","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C9;CYP3A4;CYP2B6","76868;76870","3-Phenyl-2-propenyl Benzoate","5320-75-2","UARVBDPGNUHYQT-UHFFFAOYSA-N","ABAMTWRWZMIEJZ-QPJJXVBHSA-N","InChI=1S/C16H14O3/c17-15-10-8-14(9-11-15)16(18)19-12-4-7-13-5-2-1-3-6-13/h1-11,17H,12H2/b7-4+","Oc1ccc(cc1)C(=O)OC/C=C/c1ccccc1","ABAMTWRWZMIEJZ-UHFFFAOYSA-N","InChI=1S/C16H14O3/c17-15-10-8-14(9-11-15)16(18)19-12-4-7-13-5-2-1-3-6-13/h1-11,17H,12H2","Oc1ccc(cc1)C(=O)OCC=Cc1ccccc1","C16H14O3",3.864,0,254.094294308,255.10157076,277.083515388,272.128119866,253.087017856,313.108147224]
["BTM478",null,null,"ABAPLLZJJAVONE-UHFFFAOYSA-N","InChI=1S/C15H25ClO4Si/c1-5-18-21(19-6-2,20-7-3)12(4)15-9-8-14(17)10-13(15)11-16/h8-10,12,17H,5-7,11H2,1-4H3","CCO[Si](C(c1ccc(cc1CCl)O)C)(OCC)OCC","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",135984,"[1-[(chloromethyl)phenyl]ethyl]triethoxysilane","93803-92-0","YSXDNKZSMSWRSW-UHFFFAOYSA-N","ABAPLLZJJAVONE-UHFFFAOYSA-N","InChI=1S/C15H25ClO4Si/c1-5-18-21(19-6-2,20-7-3)12(4)15-9-8-14(17)10-13(15)11-16/h8-10,12,17H,5-7,11H2,1-4H3","CCO[Si](C(c1ccc(cc1CCl)O)C)(OCC)OCC","ABAPLLZJJAVONE-UHFFFAOYSA-N","InChI=1S/C15H25ClO4Si/c1-5-18-21(19-6-2,20-7-3)12(4)15-9-8-14(17)10-13(15)11-16/h8-10,12,17H,5-7,11H2,1-4H3","CCO[Si](C(c1ccc(cc1CCl)O)C)(OCC)OCC","C15H25Cl1O4Si1",3.748,0,332.12106348,333.128339932,355.11028456,350.154889038,331.113787028,391.134916396]
["BTM479",null,null,"ABAUQHAPAQWPPN-UHFFFAOYSA-N","InChI=1S/C25H24N2O8S/c1-2-34-13-7-12-27(36(32,33)15-8-4-3-5-9-15)35-19-14-18(29)21-22(23(19)26)24(30)16-10-6-11-17(28)20(16)25(21)31/h3-6,8-11,14,28-29H,2,7,12-13,26H2,1H3","CCOCCCN(S(=O)(=O)c1ccccc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)c(O)ccc1","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP2C19;CYP2D6;CYP3A4",127687,"((1-Amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthryl)oxy)-N-(3-ethoxypropyl)benzenesulphonamide","85371-62-6","MIBXLMGAMBLBNB-UHFFFAOYSA-N","ABAUQHAPAQWPPN-UHFFFAOYSA-N","InChI=1S/C25H24N2O8S/c1-2-34-13-7-12-27(36(32,33)15-8-4-3-5-9-15)35-19-14-18(29)21-22(23(19)26)24(30)16-10-6-11-17(28)20(16)25(21)31/h3-6,8-11,14,28-29H,2,7,12-13,26H2,1H3","CCOCCCN(S(=O)(=O)c1ccccc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)c(O)ccc1","ABAUQHAPAQWPPN-UHFFFAOYSA-N","InChI=1S/C25H24N2O8S/c1-2-34-13-7-12-27(36(32,33)15-8-4-3-5-9-15)35-19-14-18(29)21-22(23(19)26)24(30)16-10-6-11-17(28)20(16)25(21)31/h3-6,8-11,14,28-29H,2,7,12-13,26H2,1H3","CCOCCCN(S(=O)(=O)c1ccccc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)c(O)ccc1","C25H24N2O8S1",2.431,0,512.125336478,513.13261293,535.114557558,530.159162036,511.118060026,571.139189394]
["BTM480",null,null,"ABAVIZIMKCRGQV-UHFFFAOYSA-N","InChI=1S/C24H39NO6/c1-3-4-5-7-11-14-23(29)31-24-19(2)25-16-20(17-27)21(24)18-30-22(28)13-10-8-6-9-12-15-26/h16,26-27H,3-15,17-18H2,1-2H3","CCCCCCCC(=O)Oc1c(C)ncc(c1COC(=O)CCCCCCCO)CO","BTMR1061","Hydroxylation of terminal methyl","CYP2C9;CYP3A4",114984,"Pyridoxine 4,5-dicaprylate","749-99-5","IVCPRWHRGQGMPM-UHFFFAOYSA-N","ABAVIZIMKCRGQV-UHFFFAOYSA-N","InChI=1S/C24H39NO6/c1-3-4-5-7-11-14-23(29)31-24-19(2)25-16-20(17-27)21(24)18-30-22(28)13-10-8-6-9-12-15-26/h16,26-27H,3-15,17-18H2,1-2H3","CCCCCCCC(=O)Oc1c(C)ncc(c1COC(=O)CCCCCCCO)CO","ABAVIZIMKCRGQV-UHFFFAOYSA-N","InChI=1S/C24H39NO6/c1-3-4-5-7-11-14-23(29)31-24-19(2)25-16-20(17-27)21(24)18-30-22(28)13-10-8-6-9-12-15-26/h16,26-27H,3-15,17-18H2,1-2H3","CCCCCCCC(=O)Oc1c(C)ncc(c1COC(=O)CCCCCCCO)CO","C24H39N1O6",4.419,0,437.277737978,438.28501443,460.266959058,455.311563536,436.270461526,496.291590894]
["BTM481",null,null,"ABAVXPGOOPXMAU-UHFFFAOYSA-N","InChI=1S/C20H14N2O5S/c23-15-7-4-12-5-9-18(24)20(17(12)11-15)22-21-14-6-8-16-13(10-14)2-1-3-19(16)28(25,26)27/h1-11,20,23H,(H,25,26,27)","O=C1C=Cc2c(C1N=Nc1ccc3c(c1)cccc3S(=O)(=O)O)cc(cc2)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",119968,"[Name confidential or not available]","8003-59-6","OZNCNCJUHBAYKO-UHFFFAOYSA-N","ABAVXPGOOPXMAU-UHFFFAOYSA-N","InChI=1S/C20H14N2O5S/c23-15-7-4-12-5-9-18(24)20(17(12)11-15)22-21-14-6-8-16-13(10-14)2-1-3-19(16)28(25,26)27/h1-11,20,23H,(H,25,26,27)","O=C1C=Cc2c(C1N=Nc1ccc3c(c1)cccc3S(=O)(=O)O)cc(cc2)O","ABAVXPGOOPXMAU-UHFFFAOYSA-N","InChI=1S/C20H14N2O5S/c23-15-7-4-12-5-9-18(24)20(17(12)11-15)22-21-14-6-8-16-13(10-14)2-1-3-19(16)28(25,26)27/h1-11,20,23H,(H,25,26,27)","O=C1C=Cc2c(C1N=Nc1ccc3c(c1)cccc3S(=O)(=O)O)cc(cc2)O","C20H14N2O5S1",3.214,0,394.062342298,395.06961875,417.051563378,412.096167856,393.055065846,453.076195213999]
["BTM482",null,null,"ABAWIMQJBXZSTO-UHFFFAOYSA-N","InChI=1S/C24H42O5S/c1-2-3-4-5-7-10-13-16-21-22(17-14-11-8-6-9-12-15-20-25)24(30(27,28)29)19-18-23(21)26/h18-19,25-26H,2-17,20H2,1H3,(H,27,28,29)","CCCCCCCCCc1c(O)ccc(c1CCCCCCCCCO)S(=O)(=O)O","BTMR1061","Hydroxylation of terminal methyl","CYP2C9;CYP2C19;CYP3A4",86864,"Ammonium hydroxydinonylbenzenesulphonate","59379-70-3","LWJLDOMFDMHIHS-UHFFFAOYSA-N","ABAWIMQJBXZSTO-UHFFFAOYSA-N","InChI=1S/C24H42O5S/c1-2-3-4-5-7-10-13-16-21-22(17-14-11-8-6-9-12-15-20-25)24(30(27,28)29)19-18-23(21)26/h18-19,25-26H,2-17,20H2,1H3,(H,27,28,29)","CCCCCCCCCc1c(O)ccc(c1CCCCCCCCCO)S(=O)(=O)O","ABAWIMQJBXZSTO-UHFFFAOYSA-N","InChI=1S/C24H42O5S/c1-2-3-4-5-7-10-13-16-21-22(17-14-11-8-6-9-12-15-20-25)24(30(27,28)29)19-18-23(21)26/h18-19,25-26H,2-17,20H2,1H3,(H,27,28,29)","CCCCCCCCCc1c(O)ccc(c1CCCCCCCCCO)S(=O)(=O)O","C24H42O5S1",7.79099999999999,0,442.275295174,443.282571626,465.264516254,460.309120732,441.268018722,501.289148089999]
["BTM483",null,null,"ABAXDUGPFTYZIH-UHFFFAOYSA-N","InChI=1S/C10H14N4O4/c11-13-8(15)1-2-17-6-3-5(10(16)14-12)4-7-9(6)18-7/h3-4,7,9H,1-2,11-12H2,(H,13,15)(H,14,16)","NN=C(CCOC1=CC(=CC2C1O2)C(=NN)O)O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C19;CYP3A4",65061,"m-(3-Hydrazino-3-oxopropoxy)benzohydrazide","40835-49-2","BQCNQKVFYWCAKM-UHFFFAOYSA-N","QKFRDARBMYPZRL-UHFFFAOYSA-N","InChI=1S/C10H14N4O4/c11-13-8(15)1-2-17-6-3-5(10(16)14-12)4-7-9(6)18-7/h3-4,7-12,15-16H,1-2H2","N=NC(CCOC1=CC(=CC2C1O2)C(N=N)O)O","QKFRDARBMYPZRL-UHFFFAOYSA-N","InChI=1S/C10H14N4O4/c11-13-8(15)1-2-17-6-3-5(10(16)14-12)4-7-9(6)18-7/h3-4,7-12,15-16H,1-2H2","N=NC(CCOC1=CC(=CC2C1O2)C(N=N)O)O","C10H14N4O4",0.948,0,254.101504968,255.10878142,277.090726048,272.135330526,253.094228516,313.115357884]
["BTM484",null,null,"ABAXRCXWZCSRIE-UHFFFAOYSA-N","InChI=1S/C16H26O8S/c17-13(15(18)23-11-7-3-1-4-8-11)14(25(20,21)22)16(19)24-12-9-5-2-6-10-12/h11-14,17H,1-10H2,(H,20,21,22)","O=C(C(C(S(=O)(=O)O)C(=O)OC1CCCCC1)O)OC1CCCCC1","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP3A4",17621,"1,4-dicyclohexylsulfosuccinic acid","137361-04-7","QPSVFNQMURAADJ-UHFFFAOYSA-N","ABAXRCXWZCSRIE-UHFFFAOYSA-N","InChI=1S/C16H26O8S/c17-13(15(18)23-11-7-3-1-4-8-11)14(25(20,21)22)16(19)24-12-9-5-2-6-10-12/h11-14,17H,1-10H2,(H,20,21,22)","O=C(C(C(S(=O)(=O)O)C(=O)OC1CCCCC1)O)OC1CCCCC1","ABAXRCXWZCSRIE-UHFFFAOYSA-N","InChI=1S/C16H26O8S/c17-13(15(18)23-11-7-3-1-4-8-11)14(25(20,21)22)16(19)24-12-9-5-2-6-10-12/h11-14,17H,1-10H2,(H,20,21,22)","O=C(C(C(S(=O)(=O)O)C(=O)OC1CCCCC1)O)OC1CCCCC1","C16H26O8S1",1.224,0,378.134838522,379.142114974,401.124059602,396.16866408,377.12756207,437.148691437999]
["BTM485",null,null,"ABBBMECCJBRDHU-UHFFFAOYSA-N","InChI=1S/C26H21ClN4O6/c1-36-20-10-7-14(25(28)34)12-19(20)30-31-21-15-6-4-3-5-13(15)11-16(22(21)32)26(35)29-18-9-8-17(27)23(33)24(18)37-2/h3-12,21,33H,1-2H3,(H2,28,34)(H,29,35)","COc1ccc(cc1N=NC1C(=O)C(=Cc2c1cccc2)C(=Nc1ccc(c(c1OC)O)Cl)O)C(=N)O","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",100228,"2-Naphthalenecarboxamide, 4-[[5-(aminocarbonyl)-2-methoxyphenyl]azo]-N-(4-chloro-2-methoxyphenyl)-3-hydroxy-","67599-16-0","NWSYGSZFDMPYRC-UHFFFAOYSA-N","ABBBMECCJBRDHU-UHFFFAOYSA-N","InChI=1S/C26H21ClN4O6/c1-36-20-10-7-14(25(28)34)12-19(20)30-31-21-15-6-4-3-5-13(15)11-16(22(21)32)26(35)29-18-9-8-17(27)23(33)24(18)37-2/h3-12,21,33H,1-2H3,(H2,28,34)(H,29,35)","COc1ccc(cc1N=NC1C(=O)C(=Cc2c1cccc2)C(=Nc1ccc(c(c1OC)O)Cl)O)C(=N)O","ABBBMECCJBRDHU-UHFFFAOYSA-N","InChI=1S/C26H21ClN4O6/c1-36-20-10-7-14(25(28)34)12-19(20)30-31-21-15-6-4-3-5-13(15)11-16(22(21)32)26(35)29-18-9-8-17(27)23(33)24(18)37-2/h3-12,21,33H,1-2H3,(H2,28,34)(H,29,35)","COc1ccc(cc1N=NC1C(=O)C(=Cc2c1cccc2)C(=Nc1ccc(c(c1OC)O)Cl)O)C(=N)O","C26H21Cl1N4O6",5.179,0,520.114962142,521.122238594,543.104183222,538.1487877,519.10768569,579.128815058]
["BTM486",null,null,"ABBCVOLQWKKGGB-UHFFFAOYSA-N","InChI=1S/C6H9N3O2/c1-11-5-3-2-4(7)6(8)9(5)10/h2-3H,7-8H2,1H3","COc1ccc(c(n1=O)N)N","BTMR0096","Pyridine N-oxidation","CYP1A2",139559,"6-METHOXY-2,3-PYRIDI- NEDIAMINE HCl","94166-62-8","WEPOCTWSRWLQLL-UHFFFAOYSA-N","ABBCVOLQWKKGGB-UHFFFAOYSA-N","InChI=1S/C6H9N3O2/c1-11-5-3-2-4(7)6(8)9(5)10/h2-3H,7-8H2,1H3","COc1ccc(c(n1=O)N)N","ABBCVOLQWKKGGB-UHFFFAOYSA-N","InChI=1S/C6H9N3O2/c1-11-5-3-2-4(7)6(8)9(5)10/h2-3H,7-8H2,1H3","COc1ccc(c(n1=O)N)N","C6H9N3O2",1.911,0,155.069476558,156.07675301,178.058697638,173.103302116,154.062200106,214.083329473999]
["BTM487",null,null,"ABBDOJBYXBYYOG-UHFFFAOYSA-N","InChI=1S/C8H17N3O/c1-4-11(7-9)6-5-8(12)10(2)3/h8,12H,4-6H2,1-3H3","CCN(CCC(N(C)C)O)C#N","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2B6;CYP2D6",44907,"1,3-Propanediamine, N3-(ethylcarbonimidoyl)-N1,N1-dimethyl-,","25952-53-8","JUFPVNPONCWXBC-UHFFFAOYSA-N","ABBDOJBYXBYYOG-UHFFFAOYSA-N","InChI=1S/C8H17N3O/c1-4-11(7-9)6-5-8(12)10(2)3/h8,12H,4-6H2,1-3H3","CCN(CCC(N(C)C)O)C#N","ABBDOJBYXBYYOG-UHFFFAOYSA-N","InChI=1S/C8H17N3O/c1-4-11(7-9)6-5-8(12)10(2)3/h8,12H,4-6H2,1-3H3","CCN(CCC(N(C)C)O)C#N","C8H17N3O1",0.56,0,171.137162194,172.144438646,194.126383274,189.170987752,170.129885742,230.151015109999]
["BTM488",null,null,"ABBIQMVPBBSICS-UHFFFAOYSA-N","InChI=1S/C18H18O3/c19-12-3-6-13-10(7-12)1-5-15-14(13)4-2-11-8-17(20)18(21)9-16(11)15/h3,6-9,14-15,19-21H,1-2,4-5H2","Oc1ccc2c(c1)CCC1C2CCc2c1cc(c(c2)O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",84742,"2,8-Dihydroxy-4b,5,6,10b,11,12-hexahydrochrysene","58024-06-9","WKSBLYZBEPGLTB-UHFFFAOYSA-N","ABBIQMVPBBSICS-UHFFFAOYSA-N","InChI=1S/C18H18O3/c19-12-3-6-13-10(7-12)1-5-15-14(13)4-2-11-8-17(20)18(21)9-16(11)15/h3,6-9,14-15,19-21H,1-2,4-5H2","Oc1ccc2c(c1)CCC1C2CCc2c1cc(c(c2)O)O","ABBIQMVPBBSICS-UHFFFAOYSA-N","InChI=1S/C18H18O3/c19-12-3-6-13-10(7-12)1-5-15-14(13)4-2-11-8-17(20)18(21)9-16(11)15/h3,6-9,14-15,19-21H,1-2,4-5H2","Oc1ccc2c(c1)CCC1C2CCc2c1cc(c(c2)O)O","C18H18O3",4.303,0,282.125594436,283.132870888,305.114815516,300.159419994,281.118317984,341.139447352]
["BTM489",null,null,"ABBIRVSUWZQUSB-UHFFFAOYSA-N","InChI=1S/C11H14AsNO4S2/c1-7(15)13(17)10-4-8(2-3-11(10)16)12-18-6-9(5-14)19-12/h2-4,9,14,16-17H,5-6H2,1H3","OCC1CS[As](S1)c1ccc(c(c1)N(C(=O)C)O)O","BTMR1104","N-Hydroxylation of secondary arylamide","CYP1A2",9357,"arsthinol","119-96-0","MRUDSZSRLQAPOG-UHFFFAOYSA-N","ABBIRVSUWZQUSB-UHFFFAOYSA-N","InChI=1S/C11H14AsNO4S2/c1-7(15)13(17)10-4-8(2-3-11(10)16)12-18-6-9(5-14)19-12/h2-4,9,14,16-17H,5-6H2,1H3","OCC1CS[As](S1)c1ccc(c(c1)N(C(=O)C)O)O","ABBIRVSUWZQUSB-UHFFFAOYSA-N","InChI=1S/C11H14AsNO4S2/c1-7(15)13(17)10-4-8(2-3-11(10)16)12-18-6-9(5-14)19-12/h2-4,9,14,16-17H,5-6H2,1H3","OCC1CS[As](S1)c1ccc(c(c1)N(C(=O)C)O)O","C11H14As1N1O4S2",1.105,0,362.958020898,363.96529735,385.947241978,380.991846456,361.950744446,421.971873814]
["BTM490",null,null,"ABBIYDIYDPJYJN-CDJCAARLSA-N","InChI=1S/C32H21ClF2N6O12S3/c33-25-29(34)38-32(35)39-30(25)36-13-15-4-2-6-18-17(15)7-8-21(28(18)56(51,52)53)40-41-26-23(55(48,49)50)12-19-22(54(45,46)47)10-9-20(24(19)27(26)43)37-31(44)14-3-1-5-16(42)11-14/h1-12,26,42H,13H2,(H,37,44)(H,36,38,39)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b41-40+","Oc1cccc(c1)C(=Nc1ccc(c2c1C(=O)C(/N=N/c1ccc3c(c1S(=O)(=O)O)cccc3CN=c1[nH]c(F)nc(c1Cl)F)C(=C2)S(=O)(=O)O)S(=O)(=O)O)O","BTMR1033","m-Hydroxylation of monosubstituted benzene","CYP2B6;CYP2C9;CYP3A4",122903,"4-(benzoylamino)-6-[[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulpho-2-naphthyl]azo]-5-hydroxynaphthalene-1,7-disulphonic acid, lithium sodium salt","83400-11-7","NNTRAFORADHSFJ-UHFFFAOYSA-N","ABBIYDIYDPJYJN-CDJCAARLSA-N","InChI=1S/C32H21ClF2N6O12S3/c33-25-29(34)38-32(35)39-30(25)36-13-15-4-2-6-18-17(15)7-8-21(28(18)56(51,52)53)40-41-26-23(55(48,49)50)12-19-22(54(45,46)47)10-9-20(24(19)27(26)43)37-31(44)14-3-1-5-16(42)11-14/h1-12,26,42H,13H2,(H,37,44)(H,36,38,39)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b41-40+","Oc1cccc(c1)C(=Nc1ccc(c2c1C(=O)C(/N=N/c1ccc3c(c1S(=O)(=O)O)cccc3CN=c1[nH]c(F)nc(c1Cl)F)C(=C2)S(=O)(=O)O)S(=O)(=O)O)O","ABBIYDIYDPJYJN-UHFFFAOYSA-N","InChI=1S/C32H21ClF2N6O12S3/c33-25-29(34)38-32(35)39-30(25)36-13-15-4-2-6-18-17(15)7-8-21(28(18)56(51,52)53)40-41-26-23(55(48,49)50)12-19-22(54(45,46)47)10-9-20(24(19)27(26)43)37-31(44)14-3-1-5-16(42)11-14/h1-12,26,42H,13H2,(H,37,44)(H,36,38,39)(H,45,46,47)(H,48,49,50)(H,51,52,53)","Oc1cccc(c1)C(=Nc1ccc(c2c1C(=O)C(N=Nc1ccc3c(c1S(=O)(=O)O)cccc3CN=c1[nH]c(F)nc(c1Cl)F)C(=C2)S(=O)(=O)O)S(=O)(=O)O)O","C32H21Cl1F2N6O12S3",2.718,0,850.003616472,851.010892924,872.992837552,868.03744203,848.99634002,909.017469388]
["BTM491",null,null,"ABBIZYBEQLZSPK-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-2-3-4-5-7-11-14-20-27-25(18-13-10-8-6-9-12-17-24-29)22-23-26-19-15-16-21-28(26)27/h15-16,19,21-23,29H,2-14,17-18,20,24H2,1H3","CCCCCCCCCc1c(CCCCCCCCCO)ccc2c1cccc2","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP2E1;CYP3A4",43837,"Dinonylnaphthalene","25358-55-8","RAADJDWNEAXLBL-UHFFFAOYSA-N","ABBIZYBEQLZSPK-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-2-3-4-5-7-11-14-20-27-25(18-13-10-8-6-9-12-17-24-29)22-23-26-19-15-16-21-28(26)27/h15-16,19,21-23,29H,2-14,17-18,20,24H2,1H3","CCCCCCCCCc1c(CCCCCCCCCO)ccc2c1cccc2","ABBIZYBEQLZSPK-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-2-3-4-5-7-11-14-20-27-25(18-13-10-8-6-9-12-17-24-29)22-23-26-19-15-16-21-28(26)27/h15-16,19,21-23,29H,2-14,17-18,20,24H2,1H3","CCCCCCCCCc1c(CCCCCCCCCO)ccc2c1cccc2","C28H44O1",11.2909999999999,0,396.339216028,397.34649248,419.328437108,414.373041586,395.331939576,455.353068944]
["BTM492",null,null,"ABBKPPZBYWKYGV-MDZDMXLPSA-N","InChI=1S/C8H10N2O/c1-2-9-10-6-4-3-5-7-8(6)11-7/h3-5,7-8H,2H2,1H3/b10-9+","CC/N=N/C1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C19;CYP2E1;CYP3A4",135421,"Acetaldehyde phenylhydrazone","935-07-9","DZJLKUUYWOFNOL-UHFFFAOYSA-N","ABBKPPZBYWKYGV-MDZDMXLPSA-N","InChI=1S/C8H10N2O/c1-2-9-10-6-4-3-5-7-8(6)11-7/h3-5,7-8H,2H2,1H3/b10-9+","CC/N=N/C1=CC=CC2C1O2","ABBKPPZBYWKYGV-UHFFFAOYSA-N","InChI=1S/C8H10N2O/c1-2-9-10-6-4-3-5-7-8(6)11-7/h3-5,7-8H,2H2,1H3","CCN=NC1=CC=CC2C1O2","C8H10N2O1",1.482,0,150.07931296,151.086589412,173.06853404,168.113138518,149.072036508,209.093165876]
["BTM493",null,null,"ABBLIEMMISAZKC-UHFFFAOYSA-O","InChI=1S/C41H79N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-42-36-38-44(40,3)39-37-43-41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4H,1,5-39H2,2-3H3/p+1","CCCCCCCCCCCCCCCCCC(=NCC[N+]1(C)CCN=C1CCCCCCCCCCCCCCCC=C)O","BTMR1190","Terminal desaturation","CYP3A4",16479,"2-heptadecyl-4,5-dihydro-1-methyl-1-[2-[(1-oxooctadecyl)amino]ethyl]-1-H-imidazolium methyl sulphate","13470-50-3","AOTKZOKIEYQRQM-UHFFFAOYSA-O","ABBLIEMMISAZKC-UHFFFAOYSA-O","InChI=1S/C41H79N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-42-36-38-44(40,3)39-37-43-41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4H,1,5-39H2,2-3H3/p+1","CCCCCCCCCCCCCCCCCC(=NCC[N+]1(C)CCN=C1CCCCCCCCCCCCCCCC=C)O","ABBLIEMMISAZKC-UHFFFAOYSA-O","InChI=1S/C41H79N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-42-36-38-44(40,3)39-37-43-41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4H,1,5-39H2,2-3H3/p+1","CCCCCCCCCCCCCCCCCC(=NCC[N+]1(C)CCN=C1CCCCCCCCCCCCCCCC=C)O","C41H80N3O1",16.868,1,630.63013921,631.637415662,653.61936029,648.663964768,629.622862758,689.643992126]
["BTM494",null,null,"ABBLZPRZQKGPAI-UHFFFAOYSA-N","InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-11-18-12-9-10-13-19(18)22-17-16-21-15-14-20/h9-10,12-14H,2-8,11,15-17H2,1H3","CCCCCCCCCc1ccccc1OCCOCC=O","BTMR1129;BTMR0105","O-Dealkylation of dialkylether;Oxidation of primary alcohol to aldehyde","CYP3A4;CYP1A2;CYP2E1;CYP2C9;CYP2D6;CYP2C19","83679;98798;98796;51048;47037;47041;47039","44-(Nonylphenoxy)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxatetratetracontanol;3,6,9,12,15,18,21,24-Octaoxahexacosan-1-ol, 26-(nonylphenoxy)-, hydrogen phosphate;3,6,9,12,15-Pentaoxaheptadecan-1-ol, 17-(nonylphenoxy)-, hydrogen phosphate;NONOXYNOL-6 PHOS- PHATE;2-[2-(2-Nonylphenoxy)ethoxy]ethan-1-ol;Nonylphenol polyethylene glycol ether;NONOXYNOL-4","57321-10-5;66172-82-5;66172-79-0;29994-44-3;27176-93-8;27177-01-1;27176-97-2","AIVWIYIHAXBGHP-UHFFFAOYSA-N;BNRFIASCHNQOIV-UHFFFAOYSA-N;CXJNUUJXSIVKDP-UHFFFAOYSA-N;GPGULEOZHQSGDG-UHFFFAOYSA-N;RRLGETDMEIMLQU-UHFFFAOYSA-N;TWIMUEGVLWNOMO-UHFFFAOYSA-N;XXSIKMDLPWYFIJ-UHFFFAOYSA-N","ABBLZPRZQKGPAI-UHFFFAOYSA-N","InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-11-18-12-9-10-13-19(18)22-17-16-21-15-14-20/h9-10,12-14H,2-8,11,15-17H2,1H3","CCCCCCCCCc1ccccc1OCCOCC=O","ABBLZPRZQKGPAI-UHFFFAOYSA-N","InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-11-18-12-9-10-13-19(18)22-17-16-21-15-14-20/h9-10,12-14H,2-8,11,15-17H2,1H3","CCCCCCCCCc1ccccc1OCCOCC=O","C19H30O3",6.21599999999999,0,306.21949482,307.226771272,329.2087159,324.253320378,305.212218368,365.233347736]
["BTM495",null,null,"ABBMDXLLJZVVQC-UHFFFAOYSA-N","InChI=1S/C36H30NOP2/c1-6-17-29(18-7-1)39(30-19-8-2-9-20-30,31-21-10-3-11-22-31)37-40(32-23-12-4-13-24-32,33-25-14-5-15-26-33)35-28-16-27-34-36(35)38-34/h1-28,34,36H/q+1","c1ccc(cc1)[P+](C1=CC=CC2C1O2)(c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2E1;CYP3A4",77351,"triphenyl(P,P,P-triphenylphosphine imidato-N)phosphorus(1+) tetracarbonylcobaltate(1-)","53433-12-8","FXCZFAOTGUCDBE-UHFFFAOYSA-N","ABBMDXLLJZVVQC-UHFFFAOYSA-N","InChI=1S/C36H30NOP2/c1-6-17-29(18-7-1)39(30-19-8-2-9-20-30,31-21-10-3-11-22-31)37-40(32-23-12-4-13-24-32,33-25-14-5-15-26-33)35-28-16-27-34-36(35)38-34/h1-28,34,36H/q+1","c1ccc(cc1)[P+](C1=CC=CC2C1O2)(c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1","ABBMDXLLJZVVQC-UHFFFAOYSA-N","InChI=1S/C36H30NOP2/c1-6-17-29(18-7-1)39(30-19-8-2-9-20-30,31-21-10-3-11-22-31)37-40(32-23-12-4-13-24-32,33-25-14-5-15-26-33)35-28-16-27-34-36(35)38-34/h1-28,34,36H/q+1","c1ccc(cc1)[P+](C1=CC=CC2C1O2)(c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1","C36H30N1O1P2",10.1669999999999,1,554.18026257,555.187539022,577.16948365,572.214088128,553.172986118,613.194115486]
["BTM496","N-(2-hydroxynaphthalen-1-yl)acetamide","117-93-1","ABBNXJIPPYAOSC-UHFFFAOYSA-N","InChI=1S/C12H11NO2/c1-8(14)13-12-10-5-3-2-4-9(10)6-7-11(12)15/h2-7,15H,1H3,(H,13,14)","CC(=Nc1c(O)ccc2c1cccc2)O","BTMR0052;BTMR1030","O-Dealkylation;Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4;CYP2B6","126458;83912","Acetamide, N-(2-methoxy-1-naphthalenyl)-;Acetamide, N-1-naphthalenyl-","85-04-1;575-36-0","LYVMFFWWYPWPQD-UHFFFAOYSA-N;OKQIEBVRUGLWOR-UHFFFAOYSA-N","ABBNXJIPPYAOSC-UHFFFAOYSA-N","InChI=1S/C12H11NO2/c1-8(14)13-12-10-5-3-2-4-9(10)6-7-11(12)15/h2-7,15H,1H3,(H,13,14)","CC(=Nc1c(O)ccc2c1cccc2)O","ABBNXJIPPYAOSC-UHFFFAOYSA-N","InChI=1S/C12H11NO2/c1-8(14)13-12-10-5-3-2-4-9(10)6-7-11(12)15/h2-7,15H,1H3,(H,13,14)","CC(=Nc1c(O)ccc2c1cccc2)O","C12H11N1O2",2.438,0,201.078978602,202.086255054,224.068199682,219.11280416,200.07170215,260.092831517999]
["BTM497",null,null,"ABBPLCQOGHYNRO-UHFFFAOYSA-N","InChI=1S/C13H20Cl2N2O2/c1-13(2,3-4-18)17-7-11(19)8-5-9(14)12(16)10(15)6-8/h5-6,11,17-19H,3-4,7,16H2,1-2H3","OCCC(NCC(c1cc(Cl)c(c(c1)Cl)N)O)(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",70433,"Clenpenterol","482-94-0","QVBOTMGSBYXVJQ-UHFFFAOYSA-N","ABBPLCQOGHYNRO-UHFFFAOYSA-N","InChI=1S/C13H20Cl2N2O2/c1-13(2,3-4-18)17-7-11(19)8-5-9(14)12(16)10(15)6-8/h5-6,11,17-19H,3-4,7,16H2,1-2H3","OCCC(NCC(c1cc(Cl)c(c(c1)Cl)N)O)(C)C","ABBPLCQOGHYNRO-UHFFFAOYSA-N","InChI=1S/C13H20Cl2N2O2/c1-13(2,3-4-18)17-7-11(19)8-5-9(14)12(16)10(15)6-8/h5-6,11,17-19H,3-4,7,16H2,1-2H3","OCCC(NCC(c1cc(Cl)c(c(c1)Cl)N)O)(C)C","C13H20Cl2N2O2",1.881,0,306.09018332,307.097459772,329.0794044,324.124008878,305.082906868,365.104036235999]
["BTM498",null,null,"ABBPTCHHPGQKQW-UHFFFAOYSA-N","InChI=1S/C13H16O2/c1-3-13(2,15)9-12(10-14)11-7-5-4-6-8-11/h4-10,15H,3H2,1-2H3","O=CC(=CC(CC)(O)C)c1ccccc1","BTMR1091;BTMR0071;BTMR1075","Allylic hydroxylation;Hydroxylation of penultimate aliphatic tertiary carbon","CYP1A2;CYP2C9;CYP2C19;CYP2B6;CYP3A4",46178,"2-Phenyl-4-methyl-2-hexenal","26643-92-5","IOIWDGZFMUCYJR-UHFFFAOYSA-N","ABBPTCHHPGQKQW-UHFFFAOYSA-N","InChI=1S/C13H16O2/c1-3-13(2,15)9-12(10-14)11-7-5-4-6-8-11/h4-10,15H,3H2,1-2H3","O=CC(=CC(CC)(O)C)c1ccccc1","ABBPTCHHPGQKQW-UHFFFAOYSA-N","InChI=1S/C13H16O2/c1-3-13(2,15)9-12(10-14)11-7-5-4-6-8-11/h4-10,15H,3H2,1-2H3","O=CC(=CC(CC)(O)C)c1ccccc1","C13H16O2",2.421,0,204.115029752,205.122306204,227.104250832,222.14885531,203.1077533,263.128882667999]
["BTM499",null,null,"ABBRKEUKRMACQK-UHFFFAOYSA-N","InChI=1S/C12H17BrN2O4/c1-7(4-3-5-16)12(6-8(2)13)9(17)14-11(19)15-10(12)18/h7,16H,2-6H2,1H3,(H2,14,15,17,18,19)","OCCCC(C1(CC(=C)Br)C(=NC(=O)N=C1O)O)C","BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP3A4",10825,"Bromoallylmethylbutylbarbituric acid (Sigmodal)","1216-40-6","ZGVCLZRQOUEZHG-UHFFFAOYSA-N","ABBRKEUKRMACQK-UHFFFAOYSA-N","InChI=1S/C12H17BrN2O4/c1-7(4-3-5-16)12(6-8(2)13)9(17)14-11(19)15-10(12)18/h7,16H,2-6H2,1H3,(H2,14,15,17,18,19)","OCCCC(C1(CC(=C)Br)C(=NC(=O)N=C1O)O)C","ABBRKEUKRMACQK-UHFFFAOYSA-N","InChI=1S/C12H17BrN2O4/c1-7(4-3-5-16)12(6-8(2)13)9(17)14-11(19)15-10(12)18/h7,16H,2-6H2,1H3,(H2,14,15,17,18,19)","OCCCC(C1(CC(=C)Br)C(=NC(=O)N=C1O)O)C","C12H17Br1N2O4",1.508,0,332.037169944,333.044446396,355.026391024,350.070995502,331.029893492,391.05102286]
["BTM500",null,null,"ABBROYWQXPDCPR-UHFFFAOYSA-N","InChI=1S/C18H24O4S/c1-17(2,3)12-9-11-10(7-8-13-15(11)22-13)16(23(19,20)21)14(12)18(4,5)6/h7-9,13,15H,1-6H3,(H,19,20,21)","OS(=O)(=O)c1c2C=CC3C(c2cc(c1C(C)(C)C)C(C)(C)C)O3","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",101721,"Di-tert-butylnaphthalenesulphonic acid","67970-30-3","RSOAMRXKGHCGNC-UHFFFAOYSA-N","ABBROYWQXPDCPR-UHFFFAOYSA-N","InChI=1S/C18H24O4S/c1-17(2,3)12-9-11-10(7-8-13-15(11)22-13)16(23(19,20)21)14(12)18(4,5)6/h7-9,13,15H,1-6H3,(H,19,20,21)","OS(=O)(=O)c1c2C=CC3C(c2cc(c1C(C)(C)C)C(C)(C)C)O3","ABBROYWQXPDCPR-UHFFFAOYSA-N","InChI=1S/C18H24O4S/c1-17(2,3)12-9-11-10(7-8-13-15(11)22-13)16(23(19,20)21)14(12)18(4,5)6/h7-9,13,15H,1-6H3,(H,19,20,21)","OS(=O)(=O)c1c2C=CC3C(c2cc(c1C(C)(C)C)C(C)(C)C)O3","C18H24O4S1",4.03299999999999,0,336.139529978,337.14680643,359.128751058,354.173355536,335.132253526,395.153382894]
["BTM501",null,null,"ABBSYDHGIZHWTI-UHFFFAOYSA-N","InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(25)19-22(26)21-17-15-18-23-24(21)27-23/h15,17-18,23-24H,2-14,16,19H2,1H3","CCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP3A4",28783,"1-Phenyl-1,3-octadecanedione","17281-74-2","BKUAQOCVPRDREL-UHFFFAOYSA-N","ABBSYDHGIZHWTI-UHFFFAOYSA-N","InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(25)19-22(26)21-17-15-18-23-24(21)27-23/h15,17-18,23-24H,2-14,16,19H2,1H3","CCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC2C1O2","ABBSYDHGIZHWTI-UHFFFAOYSA-N","InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(25)19-22(26)21-17-15-18-23-24(21)27-23/h15,17-18,23-24H,2-14,16,19H2,1H3","CCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC2C1O2","C24H38O3",7.87599999999999,0,374.282095076,375.289371528,397.271316156,392.315920634,373.274818624,433.295947992]
["BTM502",null,null,"ABBWBVFEDIUZQZ-UHFFFAOYSA-N","InChI=1S/C33H41N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h2,9-16,24,28-29,37H,1,3-8,17-22H2,(H,34,41)(H,39,40)","C=CCCN1C(=O)C(N=C(C21CCN(CC2)Cc1ccc(cc1)Oc1ccc(cc1)C(=O)O)O)C(C1CCCCC1)O","BTMR1190","Terminal desaturation","CYP3A4",69073,"Aplaviroc","461443-59-4","GWNOTCOIYUNTQP-UHFFFAOYSA-N","ABBWBVFEDIUZQZ-UHFFFAOYSA-N","InChI=1S/C33H41N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h2,9-16,24,28-29,37H,1,3-8,17-22H2,(H,34,41)(H,39,40)","C=CCCN1C(=O)C(N=C(C21CCN(CC2)Cc1ccc(cc1)Oc1ccc(cc1)C(=O)O)O)C(C1CCCCC1)O","ABBWBVFEDIUZQZ-UHFFFAOYSA-N","InChI=1S/C33H41N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h2,9-16,24,28-29,37H,1,3-8,17-22H2,(H,34,41)(H,39,40)","C=CCCN1C(=O)C(N=C(C21CCN(CC2)Cc1ccc(cc1)Oc1ccc(cc1)C(=O)O)O)C(C1CCCCC1)O","C33H41N3O6",4.91,0,575.299536062,576.306812514,598.288757142,593.33336162,574.29225961,634.313388978]
["BTM503",null,null,"ABBXVYYKSFBKTO-UHFFFAOYSA-N","InChI=1S/C21H17ClN4O5S/c1-11-4-3-5-16(22)19(11)26-21(28)18(12(2)25-26)24-23-17-9-7-13-6-8-14(27)10-15(13)20(17)32(29,30)31/h3-10,18,27H,1-2H3,(H,29,30,31)","Oc1ccc2c(c1)c(c(cc2)N=NC1C(=NN(C1=O)c1c(C)cccc1Cl)C)S(=O)(=O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",90334,"Sodium 2-[[1-(2-chloro-6-methylphenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]naphthalene-1-sulphonate","61556-43-2","KGIUUGAGFHWHRX-UHFFFAOYSA-N","ABBXVYYKSFBKTO-UHFFFAOYSA-N","InChI=1S/C21H17ClN4O5S/c1-11-4-3-5-16(22)19(11)26-21(28)18(12(2)25-26)24-23-17-9-7-13-6-8-14(27)10-15(13)20(17)32(29,30)31/h3-10,18,27H,1-2H3,(H,29,30,31)","Oc1ccc2c(c1)c(c(cc2)N=NC1C(=NN(C1=O)c1c(C)cccc1Cl)C)S(=O)(=O)O","ABBXVYYKSFBKTO-UHFFFAOYSA-N","InChI=1S/C21H17ClN4O5S/c1-11-4-3-5-16(22)19(11)26-21(28)18(12(2)25-26)24-23-17-9-7-13-6-8-14(27)10-15(13)20(17)32(29,30)31/h3-10,18,27H,1-2H3,(H,29,30,31)","Oc1ccc2c(c1)c(c(cc2)N=NC1C(=NN(C1=O)c1c(C)cccc1Cl)C)S(=O)(=O)O","C21H17Cl1N4O5S1",3.869,0,472.060818124,473.068094576,495.050039204,490.094643682,471.053541672,531.07467104]
["BTM504",null,null,"ABCCTSPTIAJNCW-UHFFFAOYSA-N","InChI=1S/C21H23F2NO2/c22-19-6-2-16(3-7-19)21(26,17-4-8-20(23)9-5-17)18-10-13-24(14-11-18)12-1-15-25/h2-9,15,18,26H,1,10-14H2","O=CCCN1CCC(CC1)C(c1ccc(cc1)F)(c1ccc(cc1)F)O","BTMR0052","O-Dealkylation","CYP2C19;CYP2D6;CYP3A4",20975,"SCOPINAST","145574-90-9","JRXHLMMVJSXXHZ-UHFFFAOYSA-N","ABCCTSPTIAJNCW-UHFFFAOYSA-N","InChI=1S/C21H23F2NO2/c22-19-6-2-16(3-7-19)21(26,17-4-8-20(23)9-5-17)18-10-13-24(14-11-18)12-1-15-25/h2-9,15,18,26H,1,10-14H2","O=CCCN1CCC(CC1)C(c1ccc(cc1)F)(c1ccc(cc1)F)O","ABCCTSPTIAJNCW-UHFFFAOYSA-N","InChI=1S/C21H23F2NO2/c22-19-6-2-16(3-7-19)21(26,17-4-8-20(23)9-5-17)18-10-13-24(14-11-18)12-1-15-25/h2-9,15,18,26H,1,10-14H2","O=CCCN1CCC(CC1)C(c1ccc(cc1)F)(c1ccc(cc1)F)O","C21H23F2N1O2",3.744,0,359.169685386,360.176961838,382.158906466,377.203510944,358.162408934,418.183538302]
["BTM505",null,null,"ABCDVZPRZJQFPH-UHFFFAOYSA-N","InChI=1S/C12H9NO3/c14-10-4-1-8(2-5-10)13-9-3-6-11(15)12(16)7-9/h1-7,15-16H","O=C1C=CC(=Nc2ccc(c(c2)O)O)C=C1","BTMR1037","O-Hydroxylation of phenol","CYP1A2;CYP2A6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",71858,"2,5-Cyclohexadien-1-one, 4-[(4-hydroxyphenyl)imino]-","500-85-6","RSAZYXZUJROYKR-UHFFFAOYSA-N","ABCDVZPRZJQFPH-UHFFFAOYSA-N","InChI=1S/C12H9NO3/c14-10-4-1-8(2-5-10)13-9-3-6-11(15)12(16)7-9/h1-7,15-16H","O=C1C=CC(=Nc2ccc(c(c2)O)O)C=C1","ABCDVZPRZJQFPH-UHFFFAOYSA-N","InChI=1S/C12H9NO3/c14-10-4-1-8(2-5-10)13-9-3-6-11(15)12(16)7-9/h1-7,15-16H","O=C1C=CC(=Nc2ccc(c(c2)O)O)C=C1","C12H9N1O3",0.779,0,215.058243158,216.06551961,238.047464238,233.092068716,214.050966706,274.072096074]
["BTM506",null,null,"ABCHEQCMKBUEOG-UHFFFAOYSA-N","InChI=1S/C10H8Cl2N2O2/c11-6-1-2-8(12)9(3-6)14-10(16)4-7(5-15)13-14/h1-3,15H,4-5H2","OCC1=NN(C(=O)C1)c1cc(Cl)ccc1Cl","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",14207,"3H-Pyrazol-3-one, 2-(2,5-dichlorophenyl)-2,4-dihydro-5-methyl-","13102-34-6","FCWUFSJRTXLBTH-UHFFFAOYSA-N","ABCHEQCMKBUEOG-UHFFFAOYSA-N","InChI=1S/C10H8Cl2N2O2/c11-6-1-2-8(12)9(3-6)14-10(16)4-7(5-15)13-14/h1-3,15H,4-5H2","OCC1=NN(C(=O)C1)c1cc(Cl)ccc1Cl","ABCHEQCMKBUEOG-UHFFFAOYSA-N","InChI=1S/C10H8Cl2N2O2/c11-6-1-2-8(12)9(3-6)14-10(16)4-7(5-15)13-14/h1-3,15H,4-5H2","OCC1=NN(C(=O)C1)c1cc(Cl)ccc1Cl","C10H8Cl2N2O2",1.692,0,257.996282936,259.003559388,280.985504016,276.030108494,256.989006484,317.010135851999]
["BTM507",null,null,"ABCIABHJNHRQNB-UHFFFAOYSA-N","InChI=1S/C11H15NO3/c1-3-12(4-2)8-6-5-7(11(13)14)9-10(8)15-9/h5-6,9-10H,3-4H2,1-2H3,(H,13,14)","CCN(C1=CC=C(C2C1O2)C(=O)O)CC","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",79058,"Benzoic acid, 4-(diethylamino)-","5429-28-7","LNYTUARMNSFFBE-UHFFFAOYSA-N","ABCIABHJNHRQNB-UHFFFAOYSA-N","InChI=1S/C11H15NO3/c1-3-12(4-2)8-6-5-7(11(13)14)9-10(8)15-9/h5-6,9-10H,3-4H2,1-2H3,(H,13,14)","CCN(C1=CC=C(C2C1O2)C(=O)O)CC","ABCIABHJNHRQNB-UHFFFAOYSA-N","InChI=1S/C11H15NO3/c1-3-12(4-2)8-6-5-7(11(13)14)9-10(8)15-9/h5-6,9-10H,3-4H2,1-2H3,(H,13,14)","CCN(C1=CC=C(C2C1O2)C(=O)O)CC","C11H15N1O3",0.965,0,209.10519335,210.112469802,232.09441443,227.139018908,208.097916898,268.119046266]
["BTM508",null,null,"ABCLEXWBTXIBJQ-UHFFFAOYSA-N","InChI=1S/C10H8N2O3/c11-7-4-5-8(12(14)15)10-6(7)2-1-3-9(10)13/h1-5,13H,11H2","O=N(=O)c1ccc(c2c1c(O)ccc2)N","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4",117688,"1-Naphthylamine, 4-nitro-","776-34-1","BVPJPRYNQHAOPQ-UHFFFAOYSA-N","ABCLEXWBTXIBJQ-UHFFFAOYSA-N","InChI=1S/C10H8N2O3/c11-7-4-5-8(12(14)15)10-6(7)2-1-3-9(10)13/h1-5,13H,11H2","[O-][N+](=O)c1ccc(c2c1c(O)ccc2)N","ABCLEXWBTXIBJQ-UHFFFAOYSA-N","InChI=1S/C10H8N2O3/c11-7-4-5-8(12(14)15)10-6(7)2-1-3-9(10)13/h1-5,13H,11H2","[O-][N+](=O)c1ccc(c2c1c(O)ccc2)N","C10H8N2O3",1.95699999999999,0,204.053492136,205.060768588,227.042713216,222.087317694,203.046215684,263.067345052]
["BTM509",null,null,"ABCLSOXKKZHVHU-UHFFFAOYSA-N","InChI=1S/C12H14O4/c1-2-9-6-8-5-7(11(13)12(14)15)3-4-10(8)16-9/h3-5,9,11,13H,2,6H2,1H3,(H,14,15)","CCC1Oc2c(C1)cc(cc2)C(C(=O)O)O","BTMR1077;BTMR1054","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;alpha-Hydroxylation of carbonyl group","CYP1A2;CYP2C9;CYP3A4;CYP2C19",83095,"furofenac","56983-13-2","MYQXHLQMZLTSDB-UHFFFAOYSA-N","ABCLSOXKKZHVHU-UHFFFAOYSA-N","InChI=1S/C12H14O4/c1-2-9-6-8-5-7(11(13)12(14)15)3-4-10(8)16-9/h3-5,9,11,13H,2,6H2,1H3,(H,14,15)","CCC1Oc2c(C1)cc(cc2)C(C(=O)O)O","ABCLSOXKKZHVHU-UHFFFAOYSA-N","InChI=1S/C12H14O4/c1-2-9-6-8-5-7(11(13)12(14)15)3-4-10(8)16-9/h3-5,9,11,13H,2,6H2,1H3,(H,14,15)","CCC1Oc2c(C1)cc(cc2)C(C(=O)O)O","C12H14O4",1.037,0,222.089208928,223.09648538,245.078430008,240.123034486,221.081932476,281.103061843999]
["BTM510",null,null,"ABCQUSGDZFFCHN-UHFFFAOYSA-N","InChI=1S/C5H11IO/c1-2-5(6)3-4-7/h5,7H,2-4H2,1H3","OCCC(CC)I","BTMR1061","Hydroxylation of terminal methyl","CYP2A6;CYP2B6;CYP2E1",30535,"3-iodopentane","1809-05-8","VRQDQJYBWZERBW-UHFFFAOYSA-N","ABCQUSGDZFFCHN-UHFFFAOYSA-N","InChI=1S/C5H11IO/c1-2-5(6)3-4-7/h5,7H,2-4H2,1H3","OCCC(CC)I","ABCQUSGDZFFCHN-UHFFFAOYSA-N","InChI=1S/C5H11IO/c1-2-5(6)3-4-7/h5,7H,2-4H2,1H3","OCCC(CC)I","C5H11I1O1",1.817,0,213.985462972,214.992739424,236.974684052,232.01928853,212.97818652,272.999315887999]
["BTM511",null,null,"ABCRVNIRVDWFQB-UHFFFAOYSA-N","InChI=1S/C7H5FO4/c8-2-1-3(9)4(7(10)11)6-5(2)12-6/h1,5-6,9H,(H,10,11)","OC1=C(C2C(C(=C1)F)O2)C(=O)O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",56985,"4-fluorosalicylic acid","345-29-9","TTZOLDXHOCCNMF-UHFFFAOYSA-N","DTRVFGPYPWEOLG-UHFFFAOYSA-N","InChI=1S/C7H5FO4/c8-2-1-3(9)4(7(10)11)6-5(2)12-6/h1,4-6H,(H,10,11)","OC(=O)C1C(=O)C=C(C2C1O2)F","DTRVFGPYPWEOLG-UHFFFAOYSA-N","InChI=1S/C7H5FO4/c8-2-1-3(9)4(7(10)11)6-5(2)12-6/h1,4-6H,(H,10,11)","OC(=O)C1C(=O)C=C(C2C1O2)F","C7H5F1O4",-0.804,0,172.01718684,173.024463292,195.00640792,190.051012398,171.009910388,231.031039755999]
["BTM512",null,null,"ABCVHXPGJHRZHJ-UHFFFAOYSA-N","InChI=1S/C13H16O2/c1-3-9(2)7-10(8-14)11-5-4-6-12-13(11)15-12/h4-9,12-13H,3H2,1-2H3","CCC(C=C(C1=CC=CC2C1O2)C=O)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",46178,"2-Phenyl-4-methyl-2-hexenal","26643-92-5","IOIWDGZFMUCYJR-UHFFFAOYSA-N","ABCVHXPGJHRZHJ-UHFFFAOYSA-N","InChI=1S/C13H16O2/c1-3-9(2)7-10(8-14)11-5-4-6-12-13(11)15-12/h4-9,12-13H,3H2,1-2H3","CCC(C=C(C1=CC=CC2C1O2)C=O)C","ABCVHXPGJHRZHJ-UHFFFAOYSA-N","InChI=1S/C13H16O2/c1-3-9(2)7-10(8-14)11-5-4-6-12-13(11)15-12/h4-9,12-13H,3H2,1-2H3","CCC(C=C(C1=CC=CC2C1O2)C=O)C","C13H16O2",2.493,0,204.115029752,205.122306204,227.104250832,222.14885531,203.1077533,263.128882667999]
["BTM513",null,null,"ABCVKVCAWUENHT-UHFFFAOYSA-N","InChI=1S/C30H45N9O6/c31-17-21(41)12-13-23(26(33)42)37-29(45)25(16-18-5-2-1-3-6-18)39-28(44)24(7-4-14-36-30(34)35)38-27(43)22(32)15-19-8-10-20(40)11-9-19/h1-3,5-6,8-11,21-25,40-41H,4,7,12-17,31-32H2,(H2,33,42)(H,37,45)(H,38,43)(H,39,44)(H4,34,35,36)","NCC(CCC(C(=N)O)N=C(C(N=C(C(N=C(C(Cc1ccc(cc1)O)N)O)CCCNC(=N)N)O)Cc1ccccc1)O)O","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP3A4",104168,"HYDROGENATED PEANUT OIL","68425-36-5","UEVAHGMTRWGMTB-UHFFFAOYSA-N","ABCVKVCAWUENHT-UHFFFAOYSA-N","InChI=1S/C30H45N9O6/c31-17-21(41)12-13-23(26(33)42)37-29(45)25(16-18-5-2-1-3-6-18)39-28(44)24(7-4-14-36-30(34)35)38-27(43)22(32)15-19-8-10-20(40)11-9-19/h1-3,5-6,8-11,21-25,40-41H,4,7,12-17,31-32H2,(H2,33,42)(H,37,45)(H,38,43)(H,39,44)(H4,34,35,36)","NCC(CCC(C(=N)O)N=C(C(N=C(C(N=C(C(Cc1ccc(cc1)O)N)O)CCCNC(=N)N)O)Cc1ccccc1)O)O","ABCVKVCAWUENHT-UHFFFAOYSA-N","InChI=1S/C30H45N9O6/c31-17-21(41)12-13-23(26(33)42)37-29(45)25(16-18-5-2-1-3-6-18)39-28(44)24(7-4-14-36-30(34)35)38-27(43)22(32)15-19-8-10-20(40)11-9-19/h1-3,5-6,8-11,21-25,40-41H,4,7,12-17,31-32H2,(H2,33,42)(H,37,45)(H,38,43)(H,39,44)(H4,34,35,36)","NCC(CCC(C(=N)O)N=C(C(N=C(C(N=C(C(Cc1ccc(cc1)O)N)O)CCCNC(=N)N)O)Cc1ccccc1)O)O","C30H45N9O6",0.611,0,627.34928025,628.356556702,650.33850133,645.383105808,626.342003798,686.363133166]
["BTM514",null,null,"ABCWSYFGPNHWBH-UHFFFAOYSA-N","InChI=1S/C11H17N2O5PS/c1-7(2)12-19(20,17-4)18-9-6-5-8(3)11(14)10(9)13(15)16/h5-7,14H,1-4H3,(H,12,20)","COP(=S)(Oc1ccc(c(c1N(=O)=O)O)C)NC(C)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",59051,"O-methyl O-(4-methyl-2-nitrophenyl) isopropylthiophosphoramidate","36001-88-4","VHEWQRWLIDWRMR-UHFFFAOYSA-N","ABCWSYFGPNHWBH-UHFFFAOYSA-N","InChI=1S/C11H17N2O5PS/c1-7(2)12-19(20,17-4)18-9-6-5-8(3)11(14)10(9)13(15)16/h5-7,14H,1-4H3,(H,12,20)","COP(=S)(Oc1ccc(c(c1[N+](=O)[O-])O)C)NC(C)C","ABCWSYFGPNHWBH-UHFFFAOYSA-N","InChI=1S/C11H17N2O5PS/c1-7(2)12-19(20,17-4)18-9-6-5-8(3)11(14)10(9)13(15)16/h5-7,14H,1-4H3,(H,12,20)","COP(=S)(Oc1ccc(c(c1[N+](=O)[O-])O)C)NC(C)C","C11H17N2O5P1S1",4.435,0,320.059578884,321.066855336,343.048799964,338.093404442,319.052302432,379.0734318]
["BTM515",null,null,"ABDBHPRWKVOBDL-UHFFFAOYSA-N","InChI=1S/C20H25NO4/c1-4-21(5-2)10-11-24-16-12-15(22)17(20-19(16)25-20)18(23)14-8-6-13(3)7-9-14/h6-9,12,19-20,22H,4-5,10-11H2,1-3H3","CCN(CCOC1=CC(=C(C2C1O2)C(=O)c1ccc(cc1)C)O)CC","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",125352,"[4-[2-(diethylamino)ethoxy]-2-hydroxyphenyl] (4-methylphenyl) ketone hydrochloride","84604-83-1","RDTVBXDHEWPPHT-UHFFFAOYSA-N","YDEBZTQNXHJORT-UHFFFAOYSA-N","InChI=1S/C20H25NO4/c1-4-21(5-2)10-11-24-16-12-15(22)17(20-19(16)25-20)18(23)14-8-6-13(3)7-9-14/h6-9,12,17,19-20H,4-5,10-11H2,1-3H3","CCN(CCOC1=CC(=O)C(C2C1O2)C(=O)c1ccc(cc1)C)CC","YDEBZTQNXHJORT-UHFFFAOYSA-N","InChI=1S/C20H25NO4/c1-4-21(5-2)10-11-24-16-12-15(22)17(20-19(16)25-20)18(23)14-8-6-13(3)7-9-14/h6-9,12,17,19-20H,4-5,10-11H2,1-3H3","CCN(CCOC1=CC(=O)C(C2C1O2)C(=O)c1ccc(cc1)C)CC","C20H25N1O4",2.00299999999999,0,343.17835829,344.185634742,366.16757937,361.212183848,342.171081838,402.192211205999]
["BTM516",null,null,"ABDCLMAHOVOQLX-UHFFFAOYSA-N","InChI=1S/C12H17NO2/c14-9-10-1-3-11(4-2-10)12(15)5-7-13-8-6-12/h1-4,13-15H,5-9H2","OCc1ccc(cc1)C1(O)CCNCC1","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",84571,"4-(p-Tolyl)piperidin-4-ol","57988-60-0","MEFDFYOJQUOHCR-UHFFFAOYSA-N","ABDCLMAHOVOQLX-UHFFFAOYSA-N","InChI=1S/C12H17NO2/c14-9-10-1-3-11(4-2-10)12(15)5-7-13-8-6-12/h1-4,13-15H,5-9H2","OCc1ccc(cc1)C1(O)CCNCC1","ABDCLMAHOVOQLX-UHFFFAOYSA-N","InChI=1S/C12H17NO2/c14-9-10-1-3-11(4-2-10)12(15)5-7-13-8-6-12/h1-4,13-15H,5-9H2","OCc1ccc(cc1)C1(O)CCNCC1","C12H17N1O2",0.31,0,207.125928794,208.133205246,230.115149874,225.159754352,206.118652342,266.139781709999]
["BTM517",null,null,"ABDCPENKLLCAAD-UHFFFAOYSA-N","InChI=1S/C40H32N10O13S2/c41-34-31(65(60,61)62)18-28(32-33(34)36(54)25-17-23(51)7-8-24(25)35(32)53)42-21-5-9-27(30(16-21)64(57,58)59)44-39-45-38(46-40(47-39)50-11-13-63-14-12-50)43-19-1-3-20(4-2-19)48-49-22-6-10-29(52)26(15-22)37(55)56/h1-10,15-18,22,42,51H,11-14,41H2,(H,55,56)(H,57,58,59)(H,60,61,62)(H2,43,44,45,46,47)","Oc1ccc2c(c1)C(=O)c1c(C2=O)c(Nc2ccc(c(c2)S(=O)(=O)O)N=c2nc(Nc3ccc(cc3)N=NC3C=CC(=O)C(=C3)C(=O)O)nc([nH]2)N2CCOCC2)cc(c1N)S(=O)(=O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP3A4",112709,"Disodium hydrogen 5-[[4-[[4-[[4-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulphonato-1-anthryl)amino]-2-sulphonatophenyl]amino]-6-morpholino-1,3,5-triazin-2-yl]amino]phenyl]azo]salicylate","72927-98-1","KCQDLGLESAOEKH-UHFFFAOYSA-N","ABDCPENKLLCAAD-UHFFFAOYSA-N","InChI=1S/C40H32N10O13S2/c41-34-31(65(60,61)62)18-28(32-33(34)36(54)25-17-23(51)7-8-24(25)35(32)53)42-21-5-9-27(30(16-21)64(57,58)59)44-39-45-38(46-40(47-39)50-11-13-63-14-12-50)43-19-1-3-20(4-2-19)48-49-22-6-10-29(52)26(15-22)37(55)56/h1-10,15-18,22,42,51H,11-14,41H2,(H,55,56)(H,57,58,59)(H,60,61,62)(H2,43,44,45,46,47)","Oc1ccc2c(c1)C(=O)c1c(C2=O)c(Nc2ccc(c(c2)S(=O)(=O)O)N=c2nc(Nc3ccc(cc3)N=NC3C=CC(=O)C(=C3)C(=O)O)nc([nH]2)N2CCOCC2)cc(c1N)S(=O)(=O)O","ABDCPENKLLCAAD-UHFFFAOYSA-N","InChI=1S/C40H32N10O13S2/c41-34-31(65(60,61)62)18-28(32-33(34)36(54)25-17-23(51)7-8-24(25)35(32)53)42-21-5-9-27(30(16-21)64(57,58)59)44-39-45-38(46-40(47-39)50-11-13-63-14-12-50)43-19-1-3-20(4-2-19)48-49-22-6-10-29(52)26(15-22)37(55)56/h1-10,15-18,22,42,51H,11-14,41H2,(H,55,56)(H,57,58,59)(H,60,61,62)(H2,43,44,45,46,47)","Oc1ccc2c(c1)C(=O)c1c(C2=O)c(Nc2ccc(c(c2)S(=O)(=O)O)N=c2nc(Nc3ccc(cc3)N=NC3C=CC(=O)C(=C3)C(=O)O)nc([nH]2)N2CCOCC2)cc(c1N)S(=O)(=O)O","C40H32N10O13S2",4.04599999999999,0,924.159172644,925.166449096,947.148393724,942.192998202,923.151896192,983.17302556]
["BTM518",null,null,"ABDDCWHGBHOWHA-UHFFFAOYSA-N","InChI=1S/C38H60N2O9/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-47-34(44)27-24-28(30(25-29(27)41)48-26(2)3)39-33(43)31(32(42)37(4,5)6)40-35(45)38(7,8)49-36(40)46/h24-26,31,41H,9-23H2,1-8H3,(H,39,43)","CCCCCCCCCCCCCCCCOC(=O)c1cc(N=C(C(C(=O)C(C)(C)C)N2C(=O)OC(C2=O)(C)C)O)c(cc1O)OC(C)C","BTMR1045;BTMR1047;BTMR1048;BTMR1036","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of benzene on carbon para to strongly electron donating group;p-Hydroxylation of anilide","CYP2D6;CYP3A4",36105,"hexadecyl 3-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxovaleramido]-4-isopropoxybenzoate","210706-50-6","OFNQIOIGFHZHSY-UHFFFAOYSA-N","ABDDCWHGBHOWHA-UHFFFAOYSA-N","InChI=1S/C38H60N2O9/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-47-34(44)27-24-28(30(25-29(27)41)48-26(2)3)39-33(43)31(32(42)37(4,5)6)40-35(45)38(7,8)49-36(40)46/h24-26,31,41H,9-23H2,1-8H3,(H,39,43)","CCCCCCCCCCCCCCCCOC(=O)c1cc(N=C(C(C(=O)C(C)(C)C)N2C(=O)OC(C2=O)(C)C)O)c(cc1O)OC(C)C","ABDDCWHGBHOWHA-UHFFFAOYSA-N","InChI=1S/C38H60N2O9/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-47-34(44)27-24-28(30(25-29(27)41)48-26(2)3)39-33(43)31(32(42)37(4,5)6)40-35(45)38(7,8)49-36(40)46/h24-26,31,41H,9-23H2,1-8H3,(H,39,43)","CCCCCCCCCCCCCCCCOC(=O)c1cc(N=C(C(C(=O)C(C)(C)C)N2C(=O)OC(C2=O)(C)C)O)c(cc1O)OC(C)C","C38H60N2O9",10.225,0,688.42988152,689.437157972,711.4191026,706.463707078,687.422605068,747.443734436]
["BTM519",null,null,"ABDGJYVEVPWTSS-UHFFFAOYSA-N","InChI=1S/C17H28N2O3/c1-19-8-9(17(21)22-2)6-11-10-4-3-5-13-15(10)12(7-14(11)19)16(20)18-13/h9-16,18,20H,3-8H2,1-2H3","COC(=O)C1CN(C)C2C(C1)C1CCCC3C1C(C2)C(N3)O","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP3A4",73827,"Methyl 6-methylergoline-8a-carboxylate","5143-94-2","OSKZYLPFYNARRX-UHFFFAOYSA-N","ABDGJYVEVPWTSS-UHFFFAOYSA-N","InChI=1S/C17H28N2O3/c1-19-8-9(17(21)22-2)6-11-10-4-3-5-13-15(10)12(7-14(11)19)16(20)18-13/h9-16,18,20H,3-8H2,1-2H3","COC(=O)C1CN(C)C2C(C1)C1CCCC3C1C(C2)C(N3)O","ABDGJYVEVPWTSS-UHFFFAOYSA-N","InChI=1S/C17H28N2O3/c1-19-8-9(17(21)22-2)6-11-10-4-3-5-13-15(10)12(7-14(11)19)16(20)18-13/h9-16,18,20H,3-8H2,1-2H3","COC(=O)C1CN(C)C2C(C1)C1CCCC3C1C(C2)C(N3)O","C17H28N2O3",1.036,0,308.209992776,309.217269228,331.199213856,326.243818334,307.202716324,367.223845691999]
["BTM520",null,null,"ABDHLPJVULDYTN-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c1-9(2,11)7-5-3-4-6-8(7)10(12)13/h3-6,11H,1-2H3","O=N(=O)c1ccccc1C(O)(C)C","BTMR1076;BTMR1077;BTMR0071;BTMR1075","Hydroxylation of penultimate aliphatic carbon adjacent to aromatic carbon;Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Allylic hydroxylation;Hydroxylation of penultimate aliphatic tertiary carbon","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2A6",97596,"o-Nitrocumene","6526-72-3","BSMKYQUHXQAVKG-UHFFFAOYSA-N","ABDHLPJVULDYTN-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c1-9(2,11)7-5-3-4-6-8(7)10(12)13/h3-6,11H,1-2H3","[O-][N+](=O)c1ccccc1C(O)(C)C","ABDHLPJVULDYTN-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c1-9(2,11)7-5-3-4-6-8(7)10(12)13/h3-6,11H,1-2H3","[O-][N+](=O)c1ccccc1C(O)(C)C","C9H11N1O3",1.73899999999999,0,181.073893222,182.081169674,204.063114302,199.10771878,180.06661677,240.087746138]
["BTM522",null,null,"ABDIVNPKZNFABG-UHFFFAOYSA-N","InChI=1S/C10H20N4O/c11-9(12)13-5-8-14(15)6-3-10(1-2-10)4-7-14/h1-8H2,(H4,11,12,13)","NC(=N)NCCN1(=O)CCC2(CC1)CC2","BTMR1099;BTMR1100","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine","CYP2D6;CYP3A4",20382,"spirgetine","144-45-6","MWFKNPHAOISKKI-UHFFFAOYSA-N","ABDIVNPKZNFABG-UHFFFAOYSA-N","InChI=1S/C10H20N4O/c11-9(12)13-5-8-14(15)6-3-10(1-2-10)4-7-14/h1-8H2,(H4,11,12,13)","NC(=N)NCCN1(=O)CCC2(CC1)CC2","ABDIVNPKZNFABG-UHFFFAOYSA-N","InChI=1S/C10H20N4O/c11-9(12)13-5-8-14(15)6-3-10(1-2-10)4-7-14/h1-8H2,(H4,11,12,13)","NC(=N)NCCN1(=O)CCC2(CC1)CC2","C10H20N4O1",0.680999999999999,0,212.1637113,213.170987752,235.15293238,230.197536858,211.156434848,271.177564215999]
["BTM523",null,null,"ABDKBEIESMIXEP-UHFFFAOYSA-N","InChI=1S/C22H39ClN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29(27,28)25-20-16-17-21(23)22(19-20)24-26/h16-17,19,24-26H,2-15,18H2,1H3","CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(c(c1)NO)Cl","BTMR0042;BTMR1103","N-Hydroxylation of primary arylamine;N-Hydroxylation of aniline to hydroxylamine","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4;CYP2C8",93522,"N-(3-amino-4-chlorophenyl)hexadecane-1-sulphonamide","63134-12-3","ZILOAZTVOLFCRO-UHFFFAOYSA-N","ABDKBEIESMIXEP-UHFFFAOYSA-N","InChI=1S/C22H39ClN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29(27,28)25-20-16-17-21(23)22(19-20)24-26/h16-17,19,24-26H,2-15,18H2,1H3","CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(c(c1)NO)Cl","ABDKBEIESMIXEP-UHFFFAOYSA-N","InChI=1S/C22H39ClN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29(27,28)25-20-16-17-21(23)22(19-20)24-26/h16-17,19,24-26H,2-15,18H2,1H3","CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(c(c1)NO)Cl","C22H39Cl1N2O3S1",9.311,0,446.236991568,447.24426802,469.226212648,464.270817126,445.229715116,505.250844483999]
["BTM524",null,null,"ABDLMKIFFCZGCD-UHFFFAOYSA-N","InChI=1S/C9H13N3O4/c1-6(13)5-10-9-7(12(14)15)3-4-8(11-9)16-2/h3-4,6,13H,5H2,1-2H3,(H,10,11)","COc1ccc(c(n1)NCC(O)C)N(=O)=O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",139548,"6-Methoxy-3-nitro-N-propylpyridin-2-amine","94166-56-0","MVGVWQWWDOENQW-UHFFFAOYSA-N","ABDLMKIFFCZGCD-UHFFFAOYSA-N","InChI=1S/C9H13N3O4/c1-6(13)5-10-9-7(12(14)15)3-4-8(11-9)16-2/h3-4,6,13H,5H2,1-2H3,(H,10,11)","COc1ccc(c(n1)NCC(O)C)[N+](=O)[O-]","ABDLMKIFFCZGCD-UHFFFAOYSA-N","InChI=1S/C9H13N3O4/c1-6(13)5-10-9-7(12(14)15)3-4-8(11-9)16-2/h3-4,6,13H,5H2,1-2H3,(H,10,11)","COc1ccc(c(n1)NCC(O)C)[N+](=O)[O-]","C9H13N3O4",2.288,0,227.090605926,228.097882378,250.079827006,245.124431484,226.083329474,286.104458842]
["BTM525",null,null,"ABDMHGSQLZGOMG-UHFFFAOYSA-O","InChI=1S/C31H30Cl2FN3O3/c1-22(38)35-30(23-6-5-7-25(34)18-23)12-15-36(16-13-30)17-14-31(24-10-11-27(32)28(33)19-24)21-37(29(39)20-40-31)26-8-3-2-4-9-26/h2-11,15,18-19H,12-14,16-17,20-21H2,1H3/p+1","CC(=NC1(CC[N+](=CC1)CCC1(OCC(=O)N(C1)c1ccccc1)c1ccc(c(c1)Cl)Cl)c1cccc(c1)F)O","BTMR1187","Formation of imminium ion from N-substituted piperidine","CYP2C19;CYP3A4",143855,"N-[1-{2-[(2R)-2-(3,4-Dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl}-4-(3-fluorophenyl)piperidin-4-yl]acetamide","NOCAS_47388","GZSOMSMPMRBKAO-UHFFFAOYSA-N","ABDMHGSQLZGOMG-UHFFFAOYSA-O","InChI=1S/C31H30Cl2FN3O3/c1-22(38)35-30(23-6-5-7-25(34)18-23)12-15-36(16-13-30)17-14-31(24-10-11-27(32)28(33)19-24)21-37(29(39)20-40-31)26-8-3-2-4-9-26/h2-11,15,18-19H,12-14,16-17,20-21H2,1H3/p+1","CC(=NC1(CC[N+](=CC1)CCC1(OCC(=O)N(C1)c1ccccc1)c1ccc(c(c1)Cl)Cl)c1cccc(c1)F)O","ABDMHGSQLZGOMG-UHFFFAOYSA-O","InChI=1S/C31H30Cl2FN3O3/c1-22(38)35-30(23-6-5-7-25(34)18-23)12-15-36(16-13-30)17-14-31(24-10-11-27(32)28(33)19-24)21-37(29(39)20-40-31)26-8-3-2-4-9-26/h2-11,15,18-19H,12-14,16-17,20-21H2,1H3/p+1","CC(=NC1(CC[N+](=CC1)CCC1(OCC(=O)N(C1)c1ccccc1)c1ccc(c(c1)Cl)Cl)c1cccc(c1)F)O","C31H31Cl2F1N3O3",5.80099999999999,1,582.172650502,583.179926954,605.161871582,600.20647606,581.16537405,641.186503418]
["BTM526",null,null,"ABDNUFVBMDRYEX-UHFFFAOYSA-N","InChI=1S/C20H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h4-5,8-11,23-25H,2-3,6-7,12H2,1H3","COc1cc(CCC(=O)CC(=O)CCc2ccc(c(c2)O)O)ccc1O","BTMR1037;BTMR0052;BTMR1131","O-Hydroxylation of phenol;O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP2E1","22378;59105","Tetrahydrodemethoxydiferuloylmethane;Tetrahydrocurcumin","149579-07-7;36062-04-1","HJFYFYWETUVIHT-UHFFFAOYSA-N;LBTVHXHERHESKG-UHFFFAOYSA-N","ABDNUFVBMDRYEX-UHFFFAOYSA-N","InChI=1S/C20H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h4-5,8-11,23-25H,2-3,6-7,12H2,1H3","COc1cc(CCC(=O)CC(=O)CCc2ccc(c(c2)O)O)ccc1O","ABDNUFVBMDRYEX-UHFFFAOYSA-N","InChI=1S/C20H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h4-5,8-11,23-25H,2-3,6-7,12H2,1H3","COc1cc(CCC(=O)CC(=O)CCc2ccc(c(c2)O)O)ccc1O","C20H22O6",2.485,0,358.141638424,359.148914876,381.130859504,376.175463982,357.134361972,417.15549134]
["BTM527",null,null,"ABDOHHIYLAXBLC-UHFFFAOYSA-N","InChI=1S/C12H18O2/c1-3-8-12(2,9-13)10-4-6-11(14)7-5-10/h4-7,13-14H,3,8-9H2,1-2H3","CCCC(c1ccc(cc1)O)(CO)C","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",126915,"ß-methyl-ß-propylphenethyl alcohol","85099-33-8","OWEDJRDRHPIFFO-UHFFFAOYSA-N","ABDOHHIYLAXBLC-UHFFFAOYSA-N","InChI=1S/C12H18O2/c1-3-8-12(2,9-13)10-4-6-11(14)7-5-10/h4-7,13-14H,3,8-9H2,1-2H3","CCCC(c1ccc(cc1)O)(CO)C","ABDOHHIYLAXBLC-UHFFFAOYSA-N","InChI=1S/C12H18O2/c1-3-8-12(2,9-13)10-4-6-11(14)7-5-10/h4-7,13-14H,3,8-9H2,1-2H3","CCCC(c1ccc(cc1)O)(CO)C","C12H18O2",2.595,0,194.130679816,195.137956268,217.119900896,212.164505374,193.123403364,253.144532731999]
["BTM528",null,null,"ABDPXCGUCRUOJD-UHFFFAOYSA-N","InChI=1S/C21H16O2/c22-21(17-9-3-1-4-10-17,18-11-5-2-6-12-18)15-14-16-8-7-13-19-20(16)23-19/h1-13,19-20,22H","OC(c1ccccc1)(c1ccccc1)C#CC1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",23231,"Diphenyl(phenylethynyl)carbinol","1522-13-0","VWRQCJRTHKUVNF-UHFFFAOYSA-N","ABDPXCGUCRUOJD-UHFFFAOYSA-N","InChI=1S/C21H16O2/c22-21(17-9-3-1-4-10-17,18-11-5-2-6-12-18)15-14-16-8-7-13-19-20(16)23-19/h1-13,19-20,22H","OC(c1ccccc1)(c1ccccc1)C#CC1=CC=CC2C1O2","ABDPXCGUCRUOJD-UHFFFAOYSA-N","InChI=1S/C21H16O2/c22-21(17-9-3-1-4-10-17,18-11-5-2-6-12-18)15-14-16-8-7-13-19-20(16)23-19/h1-13,19-20,22H","OC(c1ccccc1)(c1ccccc1)C#CC1=CC=CC2C1O2","C21H16O2",3.694,0,300.115029752,301.122306204,323.104250832,318.14885531,299.1077533,359.128882668]
["BTM529",null,null,"ABDQQVPCCPCHOH-UHFFFAOYSA-N","InChI=1S/C16H22O2/c17-14-7-5-12(9-14)13-6-8-16(18)15(10-13)11-3-1-2-4-11/h6,8,10-12,14,17-18H,1-5,7,9H2","OC1CCC(C1)c1ccc(c(c1)C1CCCC1)O","BTMR1067","Hydroxylation of alicyclic secondary carbon","CYP2B6;CYP2C9;CYP3A4",76374,"2,4-Dicyclopentylphenol","52938-91-7","IGXUCIAXEPFJAX-UHFFFAOYSA-N","ABDQQVPCCPCHOH-UHFFFAOYSA-N","InChI=1S/C16H22O2/c17-14-7-5-12(9-14)13-6-8-16(18)15(10-13)11-3-1-2-4-11/h6,8,10-12,14,17-18H,1-5,7,9H2","OC1CCC(C1)c1ccc(c(c1)C1CCCC1)O","ABDQQVPCCPCHOH-UHFFFAOYSA-N","InChI=1S/C16H22O2/c17-14-7-5-12(9-14)13-6-8-16(18)15(10-13)11-3-1-2-4-11/h6,8,10-12,14,17-18H,1-5,7,9H2","OC1CCC(C1)c1ccc(c(c1)C1CCCC1)O","C16H22O2",3.726,0,246.161979944,247.169256396,269.151201024,264.195805502,245.154703492,305.175832859999]
["BTM531",null,null,"ABDRFBHDWCQGRI-UHFFFAOYSA-N","InChI=1S/C19H23NO3/c1-15-7-9-17(10-8-15)19(23,13-18(21)22)11-12-20-14-16-5-3-2-4-6-16/h2-10,20,23H,11-14H2,1H3,(H,21,22)","OC(=O)CC(c1ccc(cc1)C)(CCNCc1ccccc1)O","BTMR1188","Ring opening of N-substituted piperidine","CYP3A4",123708,"1-benzyl-4-(p-tolyl)piperidin-4-ol hydrochloride","83898-26-4","AZGNTLLAVWZVIQ-UHFFFAOYSA-N","ABDRFBHDWCQGRI-UHFFFAOYSA-N","InChI=1S/C19H23NO3/c1-15-7-9-17(10-8-15)19(23,13-18(21)22)11-12-20-14-16-5-3-2-4-6-16/h2-10,20,23H,11-14H2,1H3,(H,21,22)","OC(=O)CC(c1ccc(cc1)C)(CCNCc1ccccc1)O","ABDRFBHDWCQGRI-UHFFFAOYSA-N","InChI=1S/C19H23NO3/c1-15-7-9-17(10-8-15)19(23,13-18(21)22)11-12-20-14-16-5-3-2-4-6-16/h2-10,20,23H,11-14H2,1H3,(H,21,22)","OC(=O)CC(c1ccc(cc1)C)(CCNCc1ccccc1)O","C19H23N1O3",2.66,0,313.167793606,314.175070058,336.157014686,331.201619164,312.160517154,372.181646522]
["BTM532",null,null,"ABDTYYYDYHVGAO-UHFFFAOYSA-N","InChI=1S/C24H31NO5/c1-4-7-8-9-14-30-24(29)21-16-18(26)11-13-19(21)23(28)20-12-10-17(15-22(20)27)25(5-2)6-3/h10-13,15-16,26-27H,4-9,14H2,1-3H3","CCCCCCOC(=O)c1cc(O)ccc1C(=O)c1ccc(cc1O)N(CC)CC","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP2C8;CYP2C9;CYP2D6;CYP3A4",51496,"Diethylamino hydroxybenzoyl hexyl benzoate","302776-68-7","FDATWRLUYRHCJE-UHFFFAOYSA-N","ABDTYYYDYHVGAO-UHFFFAOYSA-N","InChI=1S/C24H31NO5/c1-4-7-8-9-14-30-24(29)21-16-18(26)11-13-19(21)23(28)20-12-10-17(15-22(20)27)25(5-2)6-3/h10-13,15-16,26-27H,4-9,14H2,1-3H3","CCCCCCOC(=O)c1cc(O)ccc1C(=O)c1ccc(cc1O)N(CC)CC","ABDTYYYDYHVGAO-UHFFFAOYSA-N","InChI=1S/C24H31NO5/c1-4-7-8-9-14-30-24(29)21-16-18(26)11-13-19(21)23(28)20-12-10-17(15-22(20)27)25(5-2)6-3/h10-13,15-16,26-27H,4-9,14H2,1-3H3","CCCCCCOC(=O)c1cc(O)ccc1C(=O)c1ccc(cc1O)N(CC)CC","C24H31N1O5",6.672,0,413.220223102,414.227499554,436.209444182,431.25404866,412.21294665,472.234076018]
["BTM533","(10-chloroanthracen-9-yl)methanol","19996-02-2","ABDVUIRYSXXVKE-UHFFFAOYSA-N","InChI=1S/C15H11ClO/c16-15-12-7-3-1-5-10(12)14(9-17)11-6-2-4-8-13(11)15/h1-8,17H,9H2","OCc1c2ccccc2c(c2c1cccc2)Cl","BTMR1172","Reduction of aldehyde to alcohol","CYP3A4",4128,"10-Chloro-9-anthraldehyde","10527-16-9","SHYBXXMECBHHFH-UHFFFAOYSA-N","ABDVUIRYSXXVKE-UHFFFAOYSA-N","InChI=1S/C15H11ClO/c16-15-12-7-3-1-5-10(12)14(9-17)11-6-2-4-8-13(11)15/h1-8,17H,9H2","OCc1c2ccccc2c(c2c1cccc2)Cl","ABDVUIRYSXXVKE-UHFFFAOYSA-N","InChI=1S/C15H11ClO/c16-15-12-7-3-1-5-10(12)14(9-17)11-6-2-4-8-13(11)15/h1-8,17H,9H2","OCc1c2ccccc2c(c2c1cccc2)Cl","C15H11Cl1O1",4.36499999999999,0,242.049842682,243.057119134,265.039063762,260.08366824,241.04256623,301.063695598]
["BTM534",null,null,"ABDXODJMPFEXPD-HAVNEIBRSA-N","InChI=1S/C14H9Cl2N3O4/c15-8-3-7(12-13(23-12)11(8)16)9-2-1-6(22-9)4-17-19-5-10(20)18-14(19)21/h1-4,12-13H,5H2,(H,18,20,21)/b17-4+","OC1=NC(=O)N(C1)/N=C/c1ccc(o1)C1=CC(=C(C2C1O2)Cl)Cl","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",21766,"clodanolene","14796-28-2","HIQONTNPQNNMST-UHFFFAOYSA-N","ABDXODJMPFEXPD-HAVNEIBRSA-N","InChI=1S/C14H9Cl2N3O4/c15-8-3-7(12-13(23-12)11(8)16)9-2-1-6(22-9)4-17-19-5-10(20)18-14(19)21/h1-4,12-13H,5H2,(H,18,20,21)/b17-4+","OC1=NC(=O)N(C1)/N=C/c1ccc(o1)C1=CC(=C(C2C1O2)Cl)Cl","ABDXODJMPFEXPD-UHFFFAOYSA-N","InChI=1S/C14H9Cl2N3O4/c15-8-3-7(12-13(23-12)11(8)16)9-2-1-6(22-9)4-17-19-5-10(20)18-14(19)21/h1-4,12-13H,5H2,(H,18,20,21)","OC1=NC(=O)N(C1)N=Cc1ccc(o1)C1=CC(=C(C2C1O2)Cl)Cl","C14H9Cl2N3O4",1.236,0,352.997011218,354.00428767,375.986232298,371.030836776,351.989734766,412.010864134]
["BTM535",null,null,"ABDYPBJMYMGILV-UHFFFAOYSA-N","InChI=1S/C11H15N5O/c1-11(2)15-9(12)14-10(13)16(11)6-4-3-5-7-8(6)17-7/h3-5,7-8H,1-2H3,(H4,12,13,14,15)","N=C1NC(=N)N(C(N1)(C)C)C1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",64394,"NULL","4022-58-6","VMVKLCXTXSSZSI-UHFFFAOYSA-N","ABDYPBJMYMGILV-UHFFFAOYSA-N","InChI=1S/C11H15N5O/c1-11(2)15-9(12)14-10(13)16(11)6-4-3-5-7-8(6)17-7/h3-5,7-8H,1-2H3,(H4,12,13,14,15)","N=C1NC(=N)N(C(N1)(C)C)C1=CC=CC2C1O2","ABDYPBJMYMGILV-UHFFFAOYSA-N","InChI=1S/C11H15N5O/c1-11(2)15-9(12)14-10(13)16(11)6-4-3-5-7-8(6)17-7/h3-5,7-8H,1-2H3,(H4,12,13,14,15)","N=C1NC(=N)N(C(N1)(C)C)C1=CC=CC2C1O2","C11H15N5O1",2.538,0,233.12766015,234.134936602,256.11688123,251.161485708,232.120383698,292.141513065999]
["BTM536",null,null,"ABEBGADFLZHCKH-UHFFFAOYSA-N","InChI=1S/C11H10ClNO4/c12-8-5-9(7-10(15)6-8)13-11(16)17-4-2-1-3-14/h5-7,14-15H,3-4H2,(H,13,16)","OCC#CCOC(=Nc1cc(O)cc(c1)Cl)O","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",53376,"4-Hydroxy-2-butynyl (3-chlorophenyl)carbamate","3159-28-2","ACYQQFWLJXHFND-UHFFFAOYSA-N","ABEBGADFLZHCKH-UHFFFAOYSA-N","InChI=1S/C11H10ClNO4/c12-8-5-9(7-10(15)6-8)13-11(16)17-4-2-1-3-14/h5-7,14-15H,3-4H2,(H,13,16)","OCC#CCOC(=Nc1cc(O)cc(c1)Cl)O","ABEBGADFLZHCKH-UHFFFAOYSA-N","InChI=1S/C11H10ClNO4/c12-8-5-9(7-10(15)6-8)13-11(16)17-4-2-1-3-14/h5-7,14-15H,3-4H2,(H,13,16)","OCC#CCOC(=Nc1cc(O)cc(c1)Cl)O","C11H10Cl1N1O4",1.584,0,255.02983552,256.037111972,278.0190566,273.063661078,254.022559068,314.043688435999]
["BTM537",null,null,"ABECNSRESMXBIF-UHFFFAOYSA-O","InChI=1S/C24H23N3O3/c1-27(2,3)13-14-7-9-15(10-8-14)26-18-12-11-17(25)21-22(18)24(30)20-16(23(21)29)5-4-6-19(20)28/h4-12H,13H2,1-3H3,(H3-,25,26,28,29,30)/p+1","Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1)Nc1ccc(cc1)C[N+](C)(C)C","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",108840,"[p-[(4-amino-9,10-dihydro-9,10-dioxo-1-anthryl)amino]benzyl]trimethylammonium chloride","70210-03-6","CWTMLLAXDFDKBN-UHFFFAOYSA-O","ABECNSRESMXBIF-UHFFFAOYSA-O","InChI=1S/C24H23N3O3/c1-27(2,3)13-14-7-9-15(10-8-14)26-18-12-11-17(25)21-22(18)24(30)20-16(23(21)29)5-4-6-19(20)28/h4-12H,13H2,1-3H3,(H3-,25,26,28,29,30)/p+1","Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1)Nc1ccc(cc1)C[N+](C)(C)C","ABECNSRESMXBIF-UHFFFAOYSA-O","InChI=1S/C24H23N3O3/c1-27(2,3)13-14-7-9-15(10-8-14)26-18-12-11-17(25)21-22(18)24(30)20-16(23(21)29)5-4-6-19(20)28/h4-12H,13H2,1-3H3,(H3-,25,26,28,29,30)/p+1","Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1)Nc1ccc(cc1)C[N+](C)(C)C","C24H24N3O3",2.657,1,402.181766658,403.18904311,425.170987738,420.215592216,401.174490206,461.195619574]
["BTM538",null,null,"ABEDRRKBFKVDHA-UHFFFAOYSA-N","InChI=1S/C24H19NO6/c1-13(26)29-16-9-7-15(8-10-16)24(17-5-3-4-6-19(17)25-23(24)28)18-11-12-20(30-14(2)27)22-21(18)31-22/h3-12,21-22H,1-2H3,(H,25,28)","CC(=O)OC1=CC=C(C2C1O2)C1(c2ccc(cc2)OC(=O)C)C(=Nc2c1cccc2)O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C9;CYP2C19;CYP3A4",8050,"Oxyphenisatin acetate","115-33-3","PHPUXYRXPHEJDF-UHFFFAOYSA-N","ABEDRRKBFKVDHA-UHFFFAOYSA-N","InChI=1S/C24H19NO6/c1-13(26)29-16-9-7-15(8-10-16)24(17-5-3-4-6-19(17)25-23(24)28)18-11-12-20(30-14(2)27)22-21(18)31-22/h3-12,21-22H,1-2H3,(H,25,28)","CC(=O)OC1=CC=C(C2C1O2)C1(c2ccc(cc2)OC(=O)C)C(=Nc2c1cccc2)O","ABEDRRKBFKVDHA-UHFFFAOYSA-N","InChI=1S/C24H19NO6/c1-13(26)29-16-9-7-15(8-10-16)24(17-5-3-4-6-19(17)25-23(24)28)18-11-12-20(30-14(2)27)22-21(18)31-22/h3-12,21-22H,1-2H3,(H,25,28)","CC(=O)OC1=CC=C(C2C1O2)C1(c2ccc(cc2)OC(=O)C)C(=Nc2c1cccc2)O","C24H19N1O6",2.758,0,417.121237338,418.12851379,440.110458418,435.155062896,416.113960886,476.135090254]
["BTM539",null,null,"ABEFVRKWCHLYMD-UHFFFAOYSA-N","InChI=1S/C12H7NO3S/c14-8-2-4-12-10(6-8)9-5-7(13(15)16)1-3-11(9)17-12/h1-6,14H","Oc1ccc2c(c1)c1cc(ccc1s2)N(=O)=O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",99093,"[Name confidential or not available]","6639-36-7","GXLYVLHWXVRVKI-UHFFFAOYSA-N","ABEFVRKWCHLYMD-UHFFFAOYSA-N","InChI=1S/C12H7NO3S/c14-8-2-4-12-10(6-8)9-5-7(13(15)16)1-3-11(9)17-12/h1-6,14H","Oc1ccc2c(c1)c1cc(ccc1s2)[N+](=O)[O-]","ABEFVRKWCHLYMD-UHFFFAOYSA-N","InChI=1S/C12H7NO3S/c14-8-2-4-12-10(6-8)9-5-7(13(15)16)1-3-11(9)17-12/h1-6,14H","Oc1ccc2c(c1)c1cc(ccc1s2)[N+](=O)[O-]","C12H7N1O3S1",3.621,0,245.014663824,246.021940276,268.003884904,263.048489382,244.007387372,304.02851674]
["BTM540",null,null,"ABEHIRAXGLNSLJ-UHFFFAOYSA-N","InChI=1S/C19H28O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-19(21)17-12-14-18(20)15-13-17/h2,12-15,20H,1,3-11,16H2","C=CCCCCCCCCCCOC(=O)c1ccc(cc1)O","BTMR1190","Terminal desaturation","CYP2C9;CYP3A4",46170,"Dodecylparaben","2664-60-0","BAYSQTBAJQRACX-UHFFFAOYSA-N","ABEHIRAXGLNSLJ-UHFFFAOYSA-N","InChI=1S/C19H28O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-19(21)17-12-14-18(20)15-13-17/h2,12-15,20H,1,3-11,16H2","C=CCCCCCCCCCCOC(=O)c1ccc(cc1)O","ABEHIRAXGLNSLJ-UHFFFAOYSA-N","InChI=1S/C19H28O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-19(21)17-12-14-18(20)15-13-17/h2,12-15,20H,1,3-11,16H2","C=CCCCCCCCCCCOC(=O)c1ccc(cc1)O","C19H28O3",7.08799999999999,0,304.203844756,305.211121208,327.193065836,322.237670314,303.196568304,363.217697672]
["BTM541",null,null,"ABEHIVWYVMWXPK-UHFFFAOYSA-N","InChI=1S/C24H14O/c25-20-8-6-16-10-19-11-17-5-4-14-2-1-3-15-7-9-21(24(17)23(14)15)22(19)13-18(16)12-20/h1-13,25H","Oc1ccc2c(c1)cc1c(c2)cc2c3c1ccc1c3c(cc2)ccc1","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP2E1;CYP3A4",33488,"naphtho[2 , 3-a]pyrene","196-42-9","AXSJLZJXXUBRBS-UHFFFAOYSA-N","ABEHIVWYVMWXPK-UHFFFAOYSA-N","InChI=1S/C24H14O/c25-20-8-6-16-10-19-11-17-5-4-14-2-1-3-15-7-9-21(24(17)23(14)15)22(19)13-18(16)12-20/h1-13,25H","Oc1ccc2c(c1)cc1c(c2)cc2c3c1ccc1c3c(cc2)ccc1","ABEHIVWYVMWXPK-UHFFFAOYSA-N","InChI=1S/C24H14O/c25-20-8-6-16-10-19-11-17-5-4-14-2-1-3-15-7-9-21(24(17)23(14)15)22(19)13-18(16)12-20/h1-13,25H","Oc1ccc2c(c1)cc1c(c2)cc2c3c1ccc1c3c(cc2)ccc1","C24H14O1",7.27199999999999,0,318.104465068,319.11174152,341.093686148,336.138290626,317.097188616,377.118317984]
["BTM542",null,null,"ABEKOTPSJZAYRU-UHFFFAOYSA-N","InChI=1S/C13H12O3/c1-8(13(15)16)9-5-6-11-10(7-9)3-2-4-12(11)14/h2-8,14H,1H3,(H,15,16)","OC(=O)C(c1ccc2c(c1)cccc2O)C","BTMR0052","O-Dealkylation","CYP1A2;CYP2C9;CYP2C19",109890,"(S)-6-methoxy-a-methylnaphthalene-2-acetic acid, compound with piperazine (2:1)","70981-66-7","ICRSDYDMKBXRSR-UHFFFAOYSA-N","ABEKOTPSJZAYRU-UHFFFAOYSA-N","InChI=1S/C13H12O3/c1-8(13(15)16)9-5-6-11-10(7-9)3-2-4-12(11)14/h2-8,14H,1H3,(H,15,16)","OC(=O)C(c1ccc2c(c1)cccc2O)C","ABEKOTPSJZAYRU-UHFFFAOYSA-N","InChI=1S/C13H12O3/c1-8(13(15)16)9-5-6-11-10(7-9)3-2-4-12(11)14/h2-8,14H,1H3,(H,15,16)","OC(=O)C(c1ccc2c(c1)cccc2O)C","C13H12O3",2.52299999999999,0,216.078644244,217.085920696,239.067865324,234.112469802,215.071367792,275.09249716]
["BTM543",null,null,"ABELDJGHEBIAPA-UHFFFAOYSA-N","InChI=1S/C32H26ClN7O12S3/c1-13-25(37-32-39-30(33)38-31(40-32)36-18-9-5-6-10-20(18)53(44,45)46)14(2)29(55(50,51)52)17(12-41)26(13)35-19-11-21(54(47,48)49)24(34)23-22(19)27(42)15-7-3-4-8-16(15)28(23)43/h3-11,35,41H,12,34H2,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,36,37,38,39,40)","OCc1c(Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)O)c(C)c(c(c1S(=O)(=O)O)C)N=c1[nH]c(Cl)nc(=Nc2ccccc2S(=O)(=O)O)[nH]1","BTMR1058","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",111852,"trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate","72214-18-7","FRXHHRXWQDLQOJ-UHFFFAOYSA-N","ABELDJGHEBIAPA-UHFFFAOYSA-N","InChI=1S/C32H26ClN7O12S3/c1-13-25(37-32-39-30(33)38-31(40-32)36-18-9-5-6-10-20(18)53(44,45)46)14(2)29(55(50,51)52)17(12-41)26(13)35-19-11-21(54(47,48)49)24(34)23-22(19)27(42)15-7-3-4-8-16(15)28(23)43/h3-11,35,41H,12,34H2,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,36,37,38,39,40)","OCc1c(Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)O)c(C)c(c(c1S(=O)(=O)O)C)N=c1[nH]c(Cl)nc(=Nc2ccccc2S(=O)(=O)O)[nH]1","ABELDJGHEBIAPA-UHFFFAOYSA-N","InChI=1S/C32H26ClN7O12S3/c1-13-25(37-32-39-30(33)38-31(40-32)36-18-9-5-6-10-20(18)53(44,45)46)14(2)29(55(50,51)52)17(12-41)26(13)35-19-11-21(54(47,48)49)24(34)23-22(19)27(42)15-7-3-4-8-16(15)28(23)43/h3-11,35,41H,12,34H2,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,36,37,38,39,40)","OCc1c(Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)O)c(C)c(c(c1S(=O)(=O)O)C)N=c1[nH]c(Cl)nc(=Nc2ccccc2S(=O)(=O)O)[nH]1","C32H26Cl1N7O12S3",2.91999999999999,0,831.049009242,832.056285694,854.038230322,849.0828348,830.04173279,890.062862158]
["BTM544",null,null,"ABELYLBUKPCEIX-UHFFFAOYSA-N","InChI=1S/C12H15NO5/c1-7(2)8(14)17-6-5-13-9(15)11(3)12(4,18-11)10(13)16/h1,5-6H2,2-4H3","CC(=C)C(=O)OCCN1C(=O)C2(C(C1=O)(O2)C)C","BTMR0110","Epoxidation of alkene","CYP3A4",94875,"2-(2,5-dihydro-3,4-dimethyl-2,5-dioxo-1H-pyrrol-1-yl)ethyl methacrylate","63729-42-0","MTFZCGPANOZASK-UHFFFAOYSA-N","ABELYLBUKPCEIX-UHFFFAOYSA-N","InChI=1S/C12H15NO5/c1-7(2)8(14)17-6-5-13-9(15)11(3)12(4,18-11)10(13)16/h1,5-6H2,2-4H3","CC(=C)C(=O)OCCN1C(=O)C2(C(C1=O)(O2)C)C","ABELYLBUKPCEIX-UHFFFAOYSA-N","InChI=1S/C12H15NO5/c1-7(2)8(14)17-6-5-13-9(15)11(3)12(4,18-11)10(13)16/h1,5-6H2,2-4H3","CC(=C)C(=O)OCCN1C(=O)C2(C(C1=O)(O2)C)C","C12H15N1O5",-0.614,0,253.09502259,254.102299042,276.08424367,271.128848148,252.087746138,312.108875506]
["BTM545",null,null,"ABEMHZPQXQIQOQ-QHHAFSJGSA-N","InChI=1S/C7H12O/c1-2-6-3-4-7(8)5-6/h2,7-8H,3-5H2,1H3/b6-2+","C/C=C/1\\CCC(C1)O","BTMR1067","Hydroxylation of alicyclic secondary carbon","CYP2B6",36693,"Ethylidenecyclopentane","2146-37-4","VONKRKBGTZDZNV-UHFFFAOYSA-N","ABEMHZPQXQIQOQ-QHHAFSJGSA-N","InChI=1S/C7H12O/c1-2-6-3-4-7(8)5-6/h2,7-8H,3-5H2,1H3/b6-2+","C/C=C/1\\CCC(C1)O","ABEMHZPQXQIQOQ-UHFFFAOYSA-N","InChI=1S/C7H12O/c1-2-6-3-4-7(8)5-6/h2,7-8H,3-5H2,1H3","CC=C1CCC(C1)O","C7H12O1",0.875,0,112.088815004,113.096091456,135.078036084,130.122640562,111.081538552,171.10266792]
["BTM546",null,null,"ABEOJBDMUJLNDI-UHFFFAOYSA-N","InChI=1S/C12H25NO3/c13-10-9-11(14)7-5-3-1-2-4-6-8-12(15)16/h11,14H,1-10,13H2,(H,15,16)","NCCC(CCCCCCCCC(=O)O)O","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP2E1",65202,"Hexanedioic acid, polymer with 12-aminododecanoic acid, hexahydro-2H-azepin-2-one and 1,6-hexanediamine","40959-29-3","PBLZLIFKVPJDCO-UHFFFAOYSA-N","ABEOJBDMUJLNDI-UHFFFAOYSA-N","InChI=1S/C12H25NO3/c13-10-9-11(14)7-5-3-1-2-4-6-8-12(15)16/h11,14H,1-10,13H2,(H,15,16)","NCCC(CCCCCCCCC(=O)O)O","ABEOJBDMUJLNDI-UHFFFAOYSA-N","InChI=1S/C12H25NO3/c13-10-9-11(14)7-5-3-1-2-4-6-8-12(15)16/h11,14H,1-10,13H2,(H,15,16)","NCCC(CCCCCCCCC(=O)O)O","C12H25N1O3",2.01,0,231.18344367,232.190720122,254.17266475,249.217269228,230.176167218,290.197296586]
["BTM547",null,null,"ABEPVMABSFHFLF-UHFFFAOYSA-N","InChI=1S/C17H19NO2/c1-18(2)14-9-11-17(20)15(12-14)16(19)10-8-13-6-4-3-5-7-13/h3-12,16,19-20H,1-2H3","CN(c1ccc(c(c1)C(C=Cc1ccccc1)O)O)C","BTMR1171","Reduction of ketone to alcohol","CYP2C9",138630,"5'-(dimethylamino)-2'-hydroxychalcone hydrochloride","94094-56-1","NVSFPNKWLGLSGN-UHFFFAOYSA-N","ABEPVMABSFHFLF-UHFFFAOYSA-N","InChI=1S/C17H19NO2/c1-18(2)14-9-11-17(20)15(12-14)16(19)10-8-13-6-4-3-5-7-13/h3-12,16,19-20H,1-2H3","CN(c1ccc(c(c1)C(C=Cc1ccccc1)O)O)C","ABEPVMABSFHFLF-UHFFFAOYSA-N","InChI=1S/C17H19NO2/c1-18(2)14-9-11-17(20)15(12-14)16(19)10-8-13-6-4-3-5-7-13/h3-12,16,19-20H,1-2H3","CN(c1ccc(c(c1)C(C=Cc1ccccc1)O)O)C","C17H19N1O2",3.62,0,269.141578858,270.14885531,292.130799938,287.175404416,268.134302406,328.155431774]
["BTM548",null,null,"ABERRXUOIGFEDF-UHFFFAOYSA-N","InChI=1S/C31H34N8O8/c1-42-14-37(15-43-2)30-34-29(35-31(36-30)38(16-44-3)17-45-4)32-13-33-39-27(40)20-8-7-19-22-12-18(46-5)6-10-23(22)47-24-11-9-21(28(39)41)25(20)26(19)24/h6-12,33H,13-17H2,1-5H3,(H,32,34,35,36)","COCN(c1nc(=NCNn2c(=O)c3ccc4c5c3c(c2=O)ccc5c2c(o4)ccc(c2)OC)nc([nH]1)N(COC)COC)COC","BTMR1145;BTMR1142","N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine","CYP2C8;CYP2D6;CYP3A4",106083,"1H-Xantheno[2,1,9-def]isoquinoline-1,3(2H)-dione, 2-[[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl](methoxymethyl)amino]methyl]amino]-9-methoxy-","68834-07-1","MNURKULVBXOAGD-UHFFFAOYSA-N","ABERRXUOIGFEDF-UHFFFAOYSA-N","InChI=1S/C31H34N8O8/c1-42-14-37(15-43-2)30-34-29(35-31(36-30)38(16-44-3)17-45-4)32-13-33-39-27(40)20-8-7-19-22-12-18(46-5)6-10-23(22)47-24-11-9-21(28(39)41)25(20)26(19)24/h6-12,33H,13-17H2,1-5H3,(H,32,34,35,36)","COCN(c1nc(=NCNn2c(=O)c3ccc4c5c3c(c2=O)ccc5c2c(o4)ccc(c2)OC)nc([nH]1)N(COC)COC)COC","ABERRXUOIGFEDF-UHFFFAOYSA-N","InChI=1S/C31H34N8O8/c1-42-14-37(15-43-2)30-34-29(35-31(36-30)38(16-44-3)17-45-4)32-13-33-39-27(40)20-8-7-19-22-12-18(46-5)6-10-23(22)47-24-11-9-21(28(39)41)25(20)26(19)24/h6-12,33H,13-17H2,1-5H3,(H,32,34,35,36)","COCN(c1nc(=NCNn2c(=O)c3ccc4c5c3c(c2=O)ccc5c2c(o4)ccc(c2)OC)nc([nH]1)N(COC)COC)COC","C31H34N8O8",6.943,0,646.249960128,647.25723658,669.239181208,664.283785686,645.242683676,705.263813043999]
["BTM549","(4-fluorophenyl)-piperidin-4-ylmethanone",null,"ABERUOJGWHYBJL-UHFFFAOYSA-N","InChI=1S/C12H14FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-4,10,14H,5-8H2","O=C(c1ccc(cc1)F)C1CCNCC1","BTMR1144","N-Dealkylation of alicyclic tertiary amine","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2C8","121229;87507;114011;115562;127017;113682;129891;125568;126301;121868;129455;6196;116342;94008;123261;42349;116330;141412;91580","3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-2,7-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one;milenperone;Ketanserin;Pirenperone;fluprophylline;ZK 33839;butanserin;4-(4-fluorobenzoyl)piperidine-1-acetonitrile;4-fluorophenyl 1-(2-isothiocyanatoethyl)piperidin-4-yl ketone;flufylline;setoperone;PERBUFYLLINE;altanserin;DECLENPERONE;[1-(2-aminoethyl)piperidin-4-yl] (4-fluorophenyl) ketone;lenperone;2-amino-N-[2-[4-(4-fluorobenzoyl)piperidino]ethyl]benzamide;PRIDEPERONE;duoperone","81043-56-3;59831-64-0;74050-98-9;75444-65-4;85118-43-0;73725-85-6;87051-46-5;84682-24-6;84946-22-5;82190-91-8;86487-64-1;110390-84-6;76330-71-7;63388-37-4;83763-22-8;24678-13-5;76315-50-9;95374-52-0;62030-88-0","AXQRPYKSPHUOGZ-UHFFFAOYSA-N;DBESQBZOXMCXPV-UHFFFAOYSA-N;FPCCSQOGAWCVBH-UHFFFAOYSA-N;HXCNRYXBZNHDNE-UHFFFAOYSA-N;IPSYNNODBHPDFB-UHFFFAOYSA-N;JDYWZVJXSMADHP-UHFFFAOYSA-N;MLDQSYUQSLUEPG-UHFFFAOYSA-N;MSMHDJPCXSJKSY-UHFFFAOYSA-N;OLRWWWTWDHELJX-UHFFFAOYSA-N;PMEYQPKJAPXGPS-UHFFFAOYSA-N;RBGAHDDQSRBDOG-UHFFFAOYSA-N;RUELBIYEEYFIQA-UHFFFAOYSA-N;SMYALUSCZJXWHG-UHFFFAOYSA-N;VNLMLHDKNUIWNM-UHFFFAOYSA-N;VWLIPIMEJFEFNR-UHFFFAOYSA-N;WCIBOXFOUGQLFC-UHFFFAOYSA-N;XFPZFCWGIZKSNI-UHFFFAOYSA-N;XMRWAAOHXNIGHP-UHFFFAOYSA-N;XMUZRUCADGTCPX-UHFFFAOYSA-N","ABERUOJGWHYBJL-UHFFFAOYSA-N","InChI=1S/C12H14FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-4,10,14H,5-8H2","O=C(c1ccc(cc1)F)C1CCNCC1","ABERUOJGWHYBJL-UHFFFAOYSA-N","InChI=1S/C12H14FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-4,10,14H,5-8H2","O=C(c1ccc(cc1)F)C1CCNCC1","C12H14F1N1O1",1.88,0,207.105942278,208.11321873,230.095163358,225.139767836,206.098665826,266.119795193999]
["BTM550",null,null,"ABESAYPOXLKFOM-UHFFFAOYSA-N","InChI=1S/C16H18O/c17-13-12-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-5,8-11,17H,6-7,12-13H2","OCCc1ccc(cc1)CCc1ccccc1","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP2E1;CYP3A4",96861,"1-ethyl-4-(2-phenylethyl)benzene","64800-83-5","BDEIYMXBPHSOSG-UHFFFAOYSA-N","ABESAYPOXLKFOM-UHFFFAOYSA-N","InChI=1S/C16H18O/c17-13-12-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-5,8-11,17H,6-7,12-13H2","OCCc1ccc(cc1)CCc1ccccc1","ABESAYPOXLKFOM-UHFFFAOYSA-N","InChI=1S/C16H18O/c17-13-12-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-5,8-11,17H,6-7,12-13H2","OCCc1ccc(cc1)CCc1ccccc1","C16H18O1",3.715,0,226.135765196,227.143041648,249.124986276,244.169590754,225.128488744,285.149618112]
["BTM551",null,null,"ABESFHVBLAOJCD-UHFFFAOYSA-N","InChI=1S/C16H19NO/c1-17-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)18/h2-10,14,17-18H,11-12H2,1H3","CNCCC(c1ccccc1O)c1ccccc1","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP3A4;CYP2D6",48314,"N-Methyl-3,3-diphenylpropylamine","28075-29-8","AKEGHAUFMKCWGX-UHFFFAOYSA-N","ABESFHVBLAOJCD-UHFFFAOYSA-N","InChI=1S/C16H19NO/c1-17-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)18/h2-10,14,17-18H,11-12H2,1H3","CNCCC(c1ccccc1O)c1ccccc1","ABESFHVBLAOJCD-UHFFFAOYSA-N","InChI=1S/C16H19NO/c1-17-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)18/h2-10,14,17-18H,11-12H2,1H3","CNCCC(c1ccccc1O)c1ccccc1","C16H19N1O1",3.134,0,241.146664238,242.15394069,264.135885318,259.180489796,240.139387786,300.160517154]
["BTM552",null,null,"ABESYQWRQXNWPG-UHFFFAOYSA-N","InChI=1S/C10H13ClO3/c1-2-13-9-5-8(11)6-10(7-9)14-4-3-12/h5-7,12H,2-4H2,1H3","OCCOc1cc(OCC)cc(c1)Cl","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",72186,"1-Chloro-3,5-diethoxybenzene","50375-08-1","IWRWBPHDNQRSIN-UHFFFAOYSA-N","ABESYQWRQXNWPG-UHFFFAOYSA-N","InChI=1S/C10H13ClO3/c1-2-13-9-5-8(11)6-10(7-9)14-4-3-12/h5-7,12H,2-4H2,1H3","OCCOc1cc(OCC)cc(c1)Cl","ABESYQWRQXNWPG-UHFFFAOYSA-N","InChI=1S/C10H13ClO3/c1-2-13-9-5-8(11)6-10(7-9)14-4-3-12/h5-7,12H,2-4H2,1H3","OCCOc1cc(OCC)cc(c1)Cl","C10H13Cl1O3",2.188,0,216.055321986,217.062598438,239.044543066,234.089147544,215.048045534,275.069174902]
["BTM553",null,null,"ABEUMIFSSJZDGT-UHFFFAOYSA-N","InChI=1S/C32H41N3O8/c1-18(2)11-13-41-28-26-21-10-9-20(40-6)15-23(21)34-25(14-19(3)4)42-43-31(5,17-36)16-24(27(26)34)35-29(37)22-8-7-12-33(22)30(38)32(28,35)39/h9-11,14-15,22,24-25,28,36,39H,7-8,12-13,16-17H2,1-6H3","COc1ccc2c(c1)n1C(OOC(CC3c1c2C(OCC=C(C)C)C1(N3C(=O)C2N(C1=O)CCC2)O)(C)CO)C=C(C)C","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",12603,"Fumitremorgin A","12626-18-5","ACGHJVZDNQZJOV-UHFFFAOYSA-N","ABEUMIFSSJZDGT-UHFFFAOYSA-N","InChI=1S/C32H41N3O8/c1-18(2)11-13-41-28-26-21-10-9-20(40-6)15-23(21)34-25(14-19(3)4)42-43-31(5,17-36)16-24(27(26)34)35-29(37)22-8-7-12-33(22)30(38)32(28,35)39/h9-11,14-15,22,24-25,28,36,39H,7-8,12-13,16-17H2,1-6H3","COc1ccc2c(c1)n1C(OOC(CC3c1c2C(OCC=C(C)C)C1(N3C(=O)C2N(C1=O)CCC2)O)(C)CO)C=C(C)C","ABEUMIFSSJZDGT-UHFFFAOYSA-N","InChI=1S/C32H41N3O8/c1-18(2)11-13-41-28-26-21-10-9-20(40-6)15-23(21)34-25(14-19(3)4)42-43-31(5,17-36)16-24(27(26)34)35-29(37)22-8-7-12-33(22)30(38)32(28,35)39/h9-11,14-15,22,24-25,28,36,39H,7-8,12-13,16-17H2,1-6H3","COc1ccc2c(c1)n1C(OOC(CC3c1c2C(OCC=C(C)C)C1(N3C(=O)C2N(C1=O)CCC2)O)(C)CO)C=C(C)C","C32H41N3O8",3.881,0,595.289365302,596.296641754,618.278586382,613.32319086,594.28208885,654.303218218]
["BTM554",null,null,"ABEVEJMVIXCSQA-UHFFFAOYSA-N","InChI=1S/C6H14N2O/c1-8-3-2-5(7)4-6(8)9/h5-6,9H,2-4,7H2,1H3","NC1CCN(C(C1)O)C","BTMR1081;BTMR1070","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N;Hydroxylation of heteroalicyclic secondary carbon","CYP2B6;CYP2D6;CYP3A4",66099,"1-Methyl-4-amino-piperidine","41838-46-4","ALOCUZOKRULSAA-UHFFFAOYSA-N","ABEVEJMVIXCSQA-UHFFFAOYSA-N","InChI=1S/C6H14N2O/c1-8-3-2-5(7)4-6(8)9/h5-6,9H,2-4,7H2,1H3","NC1CCN(C(C1)O)C","ABEVEJMVIXCSQA-UHFFFAOYSA-N","InChI=1S/C6H14N2O/c1-8-3-2-5(7)4-6(8)9/h5-6,9H,2-4,7H2,1H3","NC1CCN(C(C1)O)C","C6H14N2O1",-0.705,0,130.110613088,131.11788954,153.099834168,148.144438646,129.103336636,189.124466004]
["BTM555",null,null,"ABEWCCCSONFZRS-UHFFFAOYSA-N","InChI=1S/C14H12N2O4/c17-11-7-5-10(6-8-11)9-16(15-20)13-4-2-1-3-12(13)14(18)19/h1-8,17H,9H2,(H,18,19)","O=NN(c1ccccc1C(=O)O)Cc1ccc(cc1)O","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",2401,"2-(Nitroso(phenylmethyl)amino)benzoic acid","1028-91-7","VXZOBNZOEBYBFR-UHFFFAOYSA-N","ABEWCCCSONFZRS-UHFFFAOYSA-N","InChI=1S/C14H12N2O4/c17-11-7-5-10(6-8-11)9-16(15-20)13-4-2-1-3-12(13)14(18)19/h1-8,17H,9H2,(H,18,19)","O=NN(c1ccccc1C(=O)O)Cc1ccc(cc1)O","ABEWCCCSONFZRS-UHFFFAOYSA-N","InChI=1S/C14H12N2O4/c17-11-7-5-10(6-8-11)9-16(15-20)13-4-2-1-3-12(13)14(18)19/h1-8,17H,9H2,(H,18,19)","O=NN(c1ccccc1C(=O)O)Cc1ccc(cc1)O","C14H12N2O4",2.21,0,272.079706884,273.086983336,295.068927964,290.113532442,271.072430432,331.0935598]
["BTM556",null,null,"ABEWDBLPIMBKAS-UHFFFAOYSA-N","InChI=1S/C25H14O3/c1-2-4-16-15(3-1)5-8-21-18(16)11-13-25(27-21)14-12-19-17-6-10-23-24(26-23)20(17)7-9-22(19)28-25/h1-14H","c1ccc2c(c1)c1C=CC3(Oc1cc2)C=Cc1c(O3)ccc2c1ccc1c2O1","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",29992,"3,3'-spirobi[3H-naphtho[2,1-b]pyran]","178-10-9","XJPKXCFTCNYEKP-UHFFFAOYSA-N","ABEWDBLPIMBKAS-UHFFFAOYSA-N","InChI=1S/C25H14O3/c1-2-4-16-15(3-1)5-8-21-18(16)11-13-25(27-21)14-12-19-17-6-10-23-24(26-23)20(17)7-9-22(19)28-25/h1-14H","c1ccc2c(c1)c1C=CC3(Oc1cc2)C=Cc1c(O3)ccc2c1ccc1c2O1","ABEWDBLPIMBKAS-UHFFFAOYSA-N","InChI=1S/C25H14O3/c1-2-4-16-15(3-1)5-8-21-18(16)11-13-25(27-21)14-12-19-17-6-10-23-24(26-23)20(17)7-9-22(19)28-25/h1-14H","c1ccc2c(c1)c1C=CC3(Oc1cc2)C=Cc1c(O3)ccc2c1ccc1c2O1","C25H14O3",6.32799999999999,0,362.094294308,363.10157076,385.083515388,380.128119866,361.087017856,421.108147224]
["BTM557",null,null,"ABEXJGCISBEISY-UHFFFAOYSA-N","InChI=1S/C2HBrClF3O/c3-1(4,8)2(5,6)7/h8H","FC(C(Br)(Cl)O)(F)F","BTMR1079","Hydroxylation of carbon adjacent to halogen","CYP2E1",22860,"Halothane","151-67-7","BCQZXOMGPXTTIC-UHFFFAOYSA-N","ABEXJGCISBEISY-UHFFFAOYSA-N","InChI=1S/C2HBrClF3O/c3-1(4,8)2(5,6)7/h8H","FC(C(Br)(Cl)O)(F)F","ABEXJGCISBEISY-UHFFFAOYSA-N","InChI=1S/C2HBrClF3O/c3-1(4,8)2(5,6)7/h8H","FC(C(Br)(Cl)O)(F)F","C2H1Br1Cl1F3O1",2.246,0,211.885139862,212.892416314,234.874360942,229.91896542,210.87786341,270.898992778]
["BTM558",null,null,"ABEXKIIBCQNHMM-UHFFFAOYSA-N","InChI=1S/C30H30O2/c1-19(22-11-6-4-7-12-22)24-17-26(20(2)23-13-8-5-9-14-23)29(31)27(18-24)21(3)25-15-10-16-28-30(25)32-28/h4-21,28,30-31H,1-3H3","CC(c1cc(C(C2=CC=CC3C2O3)C)c(c(c1)C(c1ccccc1)C)O)c1ccccc1","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",30870,"2,4,6-tris(1-phenylethyl)phenol","18254-13-2","BYLSIPUARIZAHZ-UHFFFAOYSA-N","ABEXKIIBCQNHMM-UHFFFAOYSA-N","InChI=1S/C30H30O2/c1-19(22-11-6-4-7-12-22)24-17-26(20(2)23-13-8-5-9-14-23)29(31)27(18-24)21(3)25-15-10-16-28-30(25)32-28/h4-21,28,30-31H,1-3H3","CC(c1cc(C(C2=CC=CC3C2O3)C)c(c(c1)C(c1ccccc1)C)O)c1ccccc1","ABEXKIIBCQNHMM-UHFFFAOYSA-N","InChI=1S/C30H30O2/c1-19(22-11-6-4-7-12-22)24-17-26(20(2)23-13-8-5-9-14-23)29(31)27(18-24)21(3)25-15-10-16-28-30(25)32-28/h4-21,28,30-31H,1-3H3","CC(c1cc(C(C2=CC=CC3C2O3)C)c(c(c1)C(c1ccccc1)C)O)c1ccccc1","C30H30O2",6.648,0,422.2245802,423.231856652,445.21380128,440.258405758,421.217303748,481.238433116]
["BTM559",null,null,"ABEXLLCYMNPODL-UHFFFAOYSA-N","InChI=1S/C15H18N2OS2/c16-12-5-1-3-7-14(12)19-10-11(9-18)20-15-8-4-2-6-13(15)17/h1-8,11,18H,9-10,16-17H2","OCC(Sc1ccccc1N)CSc1ccccc1N","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",83975,"2,2'-[(1-methylethylene)bis(thio)]dianiline","57545-80-9","JUNGPRNTMDWRKG-UHFFFAOYSA-N","ABEXLLCYMNPODL-UHFFFAOYSA-N","InChI=1S/C15H18N2OS2/c16-12-5-1-3-7-14(12)19-10-11(9-18)20-15-8-4-2-6-13(15)17/h1-8,11,18H,9-10,16-17H2","OCC(Sc1ccccc1N)CSc1ccccc1N","ABEXLLCYMNPODL-UHFFFAOYSA-N","InChI=1S/C15H18N2OS2/c16-12-5-1-3-7-14(12)19-10-11(9-18)20-15-8-4-2-6-13(15)17/h1-8,11,18H,9-10,16-17H2","OCC(Sc1ccccc1N)CSc1ccccc1N","C15H18N2O1S2",2.719,0,306.086054676,307.093331128,329.075275756,324.119880234,305.078778224,365.099907592]
["BTM560",null,null,"ABEXSBZUTPGEKV-XAHDOWKMSA-N","InChI=1S/C27H22ClN7O12S3/c1-47-15-4-7-18(21(10-15)49(41,42)43)34-35-24-22(50(44,45)46)9-13-8-19(20(36)11-17(13)25(24)37)29-12-23-31-26(28)33-27(32-23)30-14-2-5-16(6-3-14)48(38,39)40/h2-11,24,29,36H,12H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,30,31,32,33)/b35-34+","COc1ccc(c(c1)S(=O)(=O)O)/N=N/C1C(=O)c2cc(O)c(cc2C=C1S(=O)(=O)O)NCc1nc(Cl)nc(n1)Nc1ccc(cc1)S(=O)(=O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP2D6;CYP3A4",20450,"7-[[4-chloro-6-[(4-sulphophenyl)amino]-1,3,5-triazin-2-yl]methylamino]-4-hydroxy-3-[(4-methoxy-2-sulphophenyl)azo]naphthalene-2-sulphonic acid","14408-24-3","ZBYXMWFLPWRRGA-UHFFFAOYSA-N","ABEXSBZUTPGEKV-XAHDOWKMSA-N","InChI=1S/C27H22ClN7O12S3/c1-47-15-4-7-18(21(10-15)49(41,42)43)34-35-24-22(50(44,45)46)9-13-8-19(20(36)11-17(13)25(24)37)29-12-23-31-26(28)33-27(32-23)30-14-2-5-16(6-3-14)48(38,39)40/h2-11,24,29,36H,12H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,30,31,32,33)/b35-34+","COc1ccc(c(c1)S(=O)(=O)O)/N=N/C1C(=O)c2cc(O)c(cc2C=C1S(=O)(=O)O)NCc1nc(Cl)nc(n1)Nc1ccc(cc1)S(=O)(=O)O","ABEXSBZUTPGEKV-UHFFFAOYSA-N","InChI=1S/C27H22ClN7O12S3/c1-47-15-4-7-18(21(10-15)49(41,42)43)34-35-24-22(50(44,45)46)9-13-8-19(20(36)11-17(13)25(24)37)29-12-23-31-26(28)33-27(32-23)30-14-2-5-16(6-3-14)48(38,39)40/h2-11,24,29,36H,12H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,30,31,32,33)","COc1ccc(c(c1)S(=O)(=O)O)N=NC1C(=O)c2cc(O)c(cc2C=C1S(=O)(=O)O)NCc1nc(Cl)nc(n1)Nc1ccc(cc1)S(=O)(=O)O","C27H22Cl1N7O12S3",0.407999999999999,0,767.017709114,768.024985566,790.006930194,785.051534672,766.010432662,826.03156203]
["BTM561",null,null,"ABEXSOXNLNCKEJ-UHFFFAOYSA-N","InChI=1S/C17H16I2O5/c1-9(8-20)12-7-11(2-3-15(12)21)24-17-13(18)4-10(5-14(17)19)6-16(22)23/h2-5,7,9,20-21H,6,8H2,1H3,(H,22,23)","OCC(c1cc(ccc1O)Oc1c(I)cc(cc1I)CC(=O)O)C","BTMR1061","Hydroxylation of terminal methyl","CYP2C8;CYP2C9;CYP2C19;CYP3A4",128779,"Benzeneacetic acid, 3,5-diiodo-4-(4-hydroxy-3-(1-methylethyl)phenoxy)-","85828-81-5","KSZBMSJSJFZGRF-UHFFFAOYSA-N","ABEXSOXNLNCKEJ-UHFFFAOYSA-N","InChI=1S/C17H16I2O5/c1-9(8-20)12-7-11(2-3-15(12)21)24-17-13(18)4-10(5-14(17)19)6-16(22)23/h2-5,7,9,20-21H,6,8H2,1H3,(H,22,23)","OCC(c1cc(ccc1O)Oc1c(I)cc(cc1I)CC(=O)O)C","ABEXSOXNLNCKEJ-UHFFFAOYSA-N","InChI=1S/C17H16I2O5/c1-9(8-20)12-7-11(2-3-15(12)21)24-17-13(18)4-10(5-14(17)19)6-16(22)23/h2-5,7,9,20-21H,6,8H2,1H3,(H,22,23)","OCC(c1cc(ccc1O)Oc1c(I)cc(cc1I)CC(=O)O)C","C17H16I2O5",4.3,0,553.908719612,554.915996064,576.897940692,571.94254517,552.90144316,612.922572528]
["BTM562",null,null,"ABEZHUWWYMKCCA-UHFFFAOYSA-N","InChI=1S/C13H20N2O4S/c1-4-14-7-8-15-13(16)11-9-10(20(3,17)18)5-6-12(11)19-2/h5-6,9,14H,4,7-8H2,1-3H3,(H,15,16)","CCNCCN=C(c1cc(ccc1OC)S(=O)(=O)C)O","BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",73139,"tiapride","51012-32-9","JTVPZMFULRWINT-UHFFFAOYSA-N","ABEZHUWWYMKCCA-UHFFFAOYSA-N","InChI=1S/C13H20N2O4S/c1-4-14-7-8-15-13(16)11-9-10(20(3,17)18)5-6-12(11)19-2/h5-6,9,14H,4,7-8H2,1-3H3,(H,15,16)","CCNCCN=C(c1cc(ccc1OC)S(=O)(=O)C)O","ABEZHUWWYMKCCA-UHFFFAOYSA-N","InChI=1S/C13H20N2O4S/c1-4-14-7-8-15-13(16)11-9-10(20(3,17)18)5-6-12(11)19-2/h5-6,9,14H,4,7-8H2,1-3H3,(H,15,16)","CCNCCN=C(c1cc(ccc1OC)S(=O)(=O)C)O","C13H20N2O4S1",1.318,0,300.11437787,301.121654322,323.10359895,318.148203428,299.107101418,359.128230785999]
["BTM563",null,null,"ABEZWMLRWGJMDP-UHFFFAOYSA-N","InChI=1S/C31H52O5/c1-5-8-9-10-11-12-13-14-15-18-22-35-30(33)28-20-16-17-21-29(28)31(34)36-24-27(23-25(4)32)26(7-3)19-6-2/h16-17,20-21,25-27,32H,5-15,18-19,22-24H2,1-4H3","CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C(CCC)CC)CC(O)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP3A4",128069,"Phthalic acid, diundecyl ester, branched and linear","85507-79-5","JOHNPRHIYSPRSW-UHFFFAOYSA-N","ABEZWMLRWGJMDP-UHFFFAOYSA-N","InChI=1S/C31H52O5/c1-5-8-9-10-11-12-13-14-15-18-22-35-30(33)28-20-16-17-21-29(28)31(34)36-24-27(23-25(4)32)26(7-3)19-6-2/h16-17,20-21,25-27,32H,5-15,18-19,22-24H2,1-4H3","CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C(CCC)CC)CC(O)C","ABEZWMLRWGJMDP-UHFFFAOYSA-N","InChI=1S/C31H52O5/c1-5-8-9-10-11-12-13-14-15-18-22-35-30(33)28-20-16-17-21-29(28)31(34)36-24-27(23-25(4)32)26(7-3)19-6-2/h16-17,20-21,25-27,32H,5-15,18-19,22-24H2,1-4H3","CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C(CCC)CC)CC(O)C","C31H52O5",11.344,0,504.381474764,505.388751216,527.370695844,522.415300322,503.374198312,563.39532768]
["BTM564",null,null,"ABFAONKJIMCIFA-UHFFFAOYSA-N","InChI=1S/C7H4BrNOS/c8-6-3-5(10)1-2-7(6)9-4-11/h1-3,10H","S=C=Nc1ccc(cc1Br)O","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",95855,"Bromoisothiocyanatobenzene","64217-61-4","PAFORXDSYWMYGP-UHFFFAOYSA-N","ABFAONKJIMCIFA-UHFFFAOYSA-N","InChI=1S/C7H4BrNOS/c8-6-3-5(10)1-2-7(6)9-4-11/h1-3,10H","S=C=Nc1ccc(cc1Br)O","ABFAONKJIMCIFA-UHFFFAOYSA-N","InChI=1S/C7H4BrNOS/c8-6-3-5(10)1-2-7(6)9-4-11/h1-3,10H","S=C=Nc1ccc(cc1Br)O","C7H4Br1N1O1S1",3.851,0,228.919697388,229.92697384,251.908918468,246.953522946,227.912420936,287.933550303999]
["BTM565",null,null,"ABFBPCXYSBUSOM-UHFFFAOYSA-N","InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,44)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3","CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)O)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC","BTMR1129","O-Dealkylation of dialkylether","CYP3A4","121263;121265","Clarithromycin","81103-11-9","AGOYDEPGAOXOCK-UHFFFAOYSA-N","ABFBPCXYSBUSOM-UHFFFAOYSA-N","InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,44)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3","CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)O)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC","ABFBPCXYSBUSOM-UHFFFAOYSA-N","InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,44)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3","CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)O)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC","C37H67N1O13",1.57,0,733.461241214,734.468517666,756.450462294,751.495066772,732.453964762,792.47509413]
["BTM566","7768-28-7","7768-28-7","ABFCOJLLBHXNOU-UHFFFAOYSA-N","InChI=1S/C8H10O2/c9-6-5-7-3-1-2-4-8(7)10/h1-4,9-10H,5-6H2","OCCc1ccccc1O","BTMR1061;BTMR0052;BTMR1131","Hydroxylation of terminal methyl;O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP2E1;CYP3A4;CYP2C9","44010;114106","Phenol, ethyl-;2-Methoxyphenethyl alcohol","25429-37-2;7417-18-7","IXQGCWUGDFDQMF-UHFFFAOYSA-N;XLDRDNQLEMMNNH-UHFFFAOYSA-N","ABFCOJLLBHXNOU-UHFFFAOYSA-N","InChI=1S/C8H10O2/c9-6-5-7-3-1-2-4-8(7)10/h1-4,9-10H,5-6H2","OCCc1ccccc1O","ABFCOJLLBHXNOU-UHFFFAOYSA-N","InChI=1S/C8H10O2/c9-6-5-7-3-1-2-4-8(7)10/h1-4,9-10H,5-6H2","OCCc1ccccc1O","C8H10O2",0.963,0,138.06807956,139.075356012,161.05730064,156.101905118,137.060803108,197.081932475999]
["BTM567",null,null,"ABFFCVSRAWUCLS-UHFFFAOYSA-N","InChI=1S/C6H12N2O2/c1-4-2-5(3-9)8-6(10)7-4/h4-5,9H,2-3H2,1H3,(H2,7,8,10)","OCC1CC(C)N=C(N1)O","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2D6;CYP3A4",5449,"2-hydroxy-4,6-dimethylpyrimidine","108-79-2","WHEQVHAIRSPYDK-UHFFFAOYSA-N","ABFFCVSRAWUCLS-UHFFFAOYSA-N","InChI=1S/C6H12N2O2/c1-4-2-5(3-9)8-6(10)7-4/h4-5,9H,2-3H2,1H3,(H2,7,8,10)","OCC1CC(C)N=C(N1)O","ABFFCVSRAWUCLS-UHFFFAOYSA-N","InChI=1S/C6H12N2O2/c1-4-2-5(3-9)8-6(10)7-4/h4-5,9H,2-3H2,1H3,(H2,7,8,10)","OCC1CC(C)N=C(N1)O","C6H12N2O2",0.032,0,144.089877644,145.097154096,167.079098724,162.123703202,143.082601192,203.103730559999]
["BTM568",null,null,"ABFFWJFNHCKVLC-UHFFFAOYSA-N","InChI=1S/C15H18ClNO4/c1-9-14(19)17-15(21-9)12(18)6-3-7-13(15)20-11-5-2-4-10(16)8-11/h2,4-5,8-9,12-13,18H,3,6-7H2,1H3,(H,17,19)","Clc1cccc(c1)OC1CCCC(C21N=C(C(O2)C)O)O","BTMR1068;BTMR1071","Hydroxylation of alicyclic secondary carbon;Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",87413,"enilospirone","59798-73-1","PSHBCUHYCLAGPZ-UHFFFAOYSA-N","ABFFWJFNHCKVLC-UHFFFAOYSA-N","InChI=1S/C15H18ClNO4/c1-9-14(19)17-15(21-9)12(18)6-3-7-13(15)20-11-5-2-4-10(16)8-11/h2,4-5,8-9,12-13,18H,3,6-7H2,1H3,(H,17,19)","Clc1cccc(c1)OC1CCCC(C21N=C(C(O2)C)O)O","ABFFWJFNHCKVLC-UHFFFAOYSA-N","InChI=1S/C15H18ClNO4/c1-9-14(19)17-15(21-9)12(18)6-3-7-13(15)20-11-5-2-4-10(16)8-11/h2,4-5,8-9,12-13,18H,3,6-7H2,1H3,(H,17,19)","Clc1cccc(c1)OC1CCCC(C21N=C(C(O2)C)O)O","C15H18Cl1N1O4",2.431,0,311.092435776,312.099712228,334.081656856,329.126261334,310.085159324,370.106288692]
["BTM569",null,null,"ABFHCHBFVVSVEK-UHFFFAOYSA-N","InChI=1S/C13H25NO/c1-14(11-5-3-2-4-6-11)12-7-9-13(15)10-8-12/h11-13,15H,2-10H2,1H3","OC1CCC(CC1)N(C1CCCCC1)C","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2D6;CYP3A4",115690,"N-Cyclohexyl-N-methylcyclohexanamine","7560-83-0","GSCCALZHGUWNJW-UHFFFAOYSA-N","ABFHCHBFVVSVEK-UHFFFAOYSA-N","InChI=1S/C13H25NO/c1-14(11-5-3-2-4-6-11)12-7-9-13(15)10-8-12/h11-13,15H,2-10H2,1H3","OC1CCC(CC1)N(C1CCCCC1)C","ABFHCHBFVVSVEK-UHFFFAOYSA-N","InChI=1S/C13H25NO/c1-14(11-5-3-2-4-6-11)12-7-9-13(15)10-8-12/h11-13,15H,2-10H2,1H3","OC1CCC(CC1)N(C1CCCCC1)C","C13H25N1O1",2.478,0,211.19361443,212.200890882,234.18283551,229.227439988,210.186337978,270.207467346]
["BTM570",null,null,"ABFJZVDZLJTMNP-UHFFFAOYSA-N","InChI=1S/C18H28N3O4/c1-3-4-8-24-18-12-15(20-19)17(25-9-5-14(2)22)13-16(18)21-6-10-23-11-7-21/h12-14,22H,3-11H2,1-2H3/q+1","CCCCOc1cc([N+]#N)c(cc1N1CCOCC1)OCCC(O)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",72370,"2,5-dibutoxy-4-(morpholin-4-yl)benzenediazonium tetrafluoroborate","50543-78-7","NJLLALPCADBTIS-UHFFFAOYSA-N","ABFJZVDZLJTMNP-UHFFFAOYSA-N","InChI=1S/C18H28N3O4/c1-3-4-8-24-18-12-15(20-19)17(25-9-5-14(2)22)13-16(18)21-6-10-23-11-7-21/h12-14,22H,3-11H2,1-2H3/q+1","CCCCOc1cc([N+]#N)c(cc1N1CCOCC1)OCCC(O)C","ABFJZVDZLJTMNP-UHFFFAOYSA-N","InChI=1S/C18H28N3O4/c1-3-4-8-24-18-12-15(20-19)17(25-9-5-14(2)22)13-16(18)21-6-10-23-11-7-21/h12-14,22H,3-11H2,1-2H3/q+1","CCCCOc1cc([N+]#N)c(cc1N1CCOCC1)OCCC(O)C","C18H28N3O4",2.752,1,350.207981406,351.215257858,373.197202486,368.241806964,349.200704954,409.221834322]
["BTM571",null,null,"ABFKFIAAGPIVOU-UHFFFAOYSA-N","InChI=1S/C10H14N2O3S/c1-7-5-9(11)6-10(8(7)2)16(14,15)12-3-4-13/h4-6,12H,3,11H2,1-2H3","O=CCNS(=O)(=O)c1cc(N)cc(c1C)C","BTMR0105","Oxidation of primary alcohol to aldehyde","CYP1A2;CYP3A4",44661,"Benzenesulfonamide, 5-amino-N-(2-hydroxyethyl)-2,3-dimethyl-","25797-78-8","OAXALELBVDDFOC-UHFFFAOYSA-N","ABFKFIAAGPIVOU-UHFFFAOYSA-N","InChI=1S/C10H14N2O3S/c1-7-5-9(11)6-10(8(7)2)16(14,15)12-3-4-13/h4-6,12H,3,11H2,1-2H3","O=CCNS(=O)(=O)c1cc(N)cc(c1C)C","ABFKFIAAGPIVOU-UHFFFAOYSA-N","InChI=1S/C10H14N2O3S/c1-7-5-9(11)6-10(8(7)2)16(14,15)12-3-4-13/h4-6,12H,3,11H2,1-2H3","O=CCNS(=O)(=O)c1cc(N)cc(c1C)C","C10H14N2O3S1",0.513,0,242.072513058,243.07978951,265.061734138,260.106338616,241.065236606,301.086365974]
["BTM572",null,null,"ABFNINSROHRINI-UHFFFAOYSA-N","InChI=1S/C22H14N2O8S2/c25-19-10-14-12-3-1-2-4-13(12)22(26)21-17(8-7-16(24-19)20(14)21)23-15-6-5-11(33(27,28)29)9-18(15)34(30,31)32/h1-10,23H,(H,24,25)(H,27,28,29)(H,30,31,32)","Oc1nc2ccc(c3c2c(c1)c1ccccc1C3=O)Nc1ccc(cc1S(=O)(=O)O)S(=O)(=O)O","BTMR1245","N-Dealkylation of tertiary carboxamide","CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",45189,"Disodium 4-[(2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz[f,ij]isoquinolin-6-yl)amino]-benzene-1,3-disulphonate","2611-80-5","CJIMOZJGGNVXAM-UHFFFAOYSA-N","ABFNINSROHRINI-UHFFFAOYSA-N","InChI=1S/C22H14N2O8S2/c25-19-10-14-12-3-1-2-4-13(12)22(26)21-17(8-7-16(24-19)20(14)21)23-15-6-5-11(33(27,28)29)9-18(15)34(30,31)32/h1-10,23H,(H,24,25)(H,27,28,29)(H,30,31,32)","Oc1nc2ccc(c3c2c(c1)c1ccccc1C3=O)Nc1ccc(cc1S(=O)(=O)O)S(=O)(=O)O","ABFNINSROHRINI-UHFFFAOYSA-N","InChI=1S/C22H14N2O8S2/c25-19-10-14-12-3-1-2-4-13(12)22(26)21-17(8-7-16(24-19)20(14)21)23-15-6-5-11(33(27,28)29)9-18(15)34(30,31)32/h1-10,23H,(H,24,25)(H,27,28,29)(H,30,31,32)","Oc1nc2ccc(c3c2c(c1)c1ccccc1C3=O)Nc1ccc(cc1S(=O)(=O)O)S(=O)(=O)O","C22H14N2O8S2",3.60599999999999,0,498.019156888,499.02643334,521.008377968,516.052982446,497.011880436,557.033009803999]
["BTM573",null,null,"ABFNNZROCWLDIW-UHFFFAOYSA-N","InChI=1S/C23H38N6O5S2/c1-3-4-18-20-21(27(2)26-18)23(35)25-22(24-20)17-15-16(5-6-19(17)34-14-13-31)36(32,33)29-9-7-28(8-10-29)11-12-30/h5-6,15,18,20-22,24,26,30-31H,3-4,7-14H2,1-2H3,(H,25,35)","OCCOc1ccc(cc1C1NC2C(CCC)NN(C2C(=N1)S)C)S(=O)(=O)N1CCN(CC1)CCO","BTMR1061","Hydroxylation of terminal methyl","CYP2C9;CYP2C19;CYP2D6;CYP3A4",70189,"Hydroxythiohomosildenafil","479073-82-0","XZVSAQIQEGFWQS-UHFFFAOYSA-N","ABFNNZROCWLDIW-UHFFFAOYSA-N","InChI=1S/C23H38N6O5S2/c1-3-4-18-20-21(27(2)26-18)23(35)25-22(24-20)17-15-16(5-6-19(17)34-14-13-31)36(32,33)29-9-7-28(8-10-29)11-12-30/h5-6,15,18,20-22,24,26,30-31H,3-4,7-14H2,1-2H3,(H,25,35)","OCCOc1ccc(cc1C1NC2C(CCC)NN(C2C(=N1)S)C)S(=O)(=O)N1CCN(CC1)CCO","ABFNNZROCWLDIW-UHFFFAOYSA-N","InChI=1S/C23H38N6O5S2/c1-3-4-18-20-21(27(2)26-18)23(35)25-22(24-20)17-15-16(5-6-19(17)34-14-13-31)36(32,33)29-9-7-28(8-10-29)11-12-30/h5-6,15,18,20-22,24,26,30-31H,3-4,7-14H2,1-2H3,(H,25,35)","OCCOc1ccc(cc1C1NC2C(CCC)NN(C2C(=N1)S)C)S(=O)(=O)N1CCN(CC1)CCO","C23H38N6O5S2",-0.513999999999999,0,542.234509836,543.241786288,565.223730916,560.268335394,541.227233384,601.248362751999]
["BTM574",null,null,"ABFOJCGKCYIIAZ-UHFFFAOYSA-N","InChI=1S/C24H18Cl5NO5S/c25-16-17(26)19(28)21(20(29)18(16)27)34-23(32)15(12-36-11-13-7-3-1-4-8-13)30-24(33)35-22(31)14-9-5-2-6-10-14/h1-10,15,22,31H,11-12H2,(H,30,33)","OC(=NC(C(=O)Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)CSCc1ccccc1)OC(c1ccccc1)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",17296,"Perchlorophenyl S-benzyl-N-(benzyloxycarbonyl)-L-cysteinate","13673-54-6","KHJLTTGEVZUKSI-UHFFFAOYSA-N","ABFOJCGKCYIIAZ-UHFFFAOYSA-N","InChI=1S/C24H18Cl5NO5S/c25-16-17(26)19(28)21(20(29)18(16)27)34-23(32)15(12-36-11-13-7-3-1-4-8-13)30-24(33)35-22(31)14-9-5-2-6-10-14/h1-10,15,22,31H,11-12H2,(H,30,33)","OC(=NC(C(=O)Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)CSCc1ccccc1)OC(c1ccccc1)O","ABFOJCGKCYIIAZ-UHFFFAOYSA-N","InChI=1S/C24H18Cl5NO5S/c25-16-17(26)19(28)21(20(29)18(16)27)34-23(32)15(12-36-11-13-7-3-1-4-8-13)30-24(33)35-22(31)14-9-5-2-6-10-14/h1-10,15,22,31H,11-12H2,(H,30,33)","OC(=NC(C(=O)Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)CSCc1ccccc1)OC(c1ccccc1)O","C24H18Cl5N1O5S1",8.26499999999999,0,606.934831966,607.942108418,629.924053046,624.968657524,605.927555514,665.948684882]
["BTM575",null,null,"ABFOXCXRXLPISN-UHFFFAOYSA-N","InChI=1S/C25H28O4/c1-25(2,21-11-13-22(14-12-21)28-16-15-26)19-27-18-20-7-6-10-24(17-20)29-23-8-4-3-5-9-23/h3-14,17,26H,15-16,18-19H2,1-2H3","OCCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",120952,"Etofenprox","80844-07-1","YREQHYQNNWYQCJ-UHFFFAOYSA-N","ABFOXCXRXLPISN-UHFFFAOYSA-N","InChI=1S/C25H28O4/c1-25(2,21-11-13-22(14-12-21)28-16-15-26)19-27-18-20-7-6-10-24(17-20)29-23-8-4-3-5-9-23/h3-14,17,26H,15-16,18-19H2,1-2H3","OCCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C","ABFOXCXRXLPISN-UHFFFAOYSA-N","InChI=1S/C25H28O4/c1-25(2,21-11-13-22(14-12-21)28-16-15-26)19-27-18-20-7-6-10-24(17-20)29-23-8-4-3-5-9-23/h3-14,17,26H,15-16,18-19H2,1-2H3","OCCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C","C25H28O4",4.779,0,392.198759376,393.206035828,415.187980456,410.232584934,391.191482924,451.212612292]
["BTM576",null,null,"ABFQUTXTULCXHF-UHFFFAOYSA-N","InChI=1S/C17H22N2O2/c20-17-13-19(10-11-21-17)9-3-8-18-16-7-6-14-4-1-2-5-15(14)12-16/h1-2,4-7,12,17-18,20H,3,8-11,13H2","OC1OCCN(C1)CCCNc1ccc2c(c1)cccc2","BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2",135579,"N-(3-(Morpholino)propyl)naphthalen-2-amine","93762-06-2","ZINOQNYPQHETBN-UHFFFAOYSA-N","ABFQUTXTULCXHF-UHFFFAOYSA-N","InChI=1S/C17H22N2O2/c20-17-13-19(10-11-21-17)9-3-8-18-16-7-6-14-4-1-2-5-15(14)12-16/h1-2,4-7,12,17-18,20H,3,8-11,13H2","OC1OCCN(C1)CCCNc1ccc2c(c1)cccc2","ABFQUTXTULCXHF-UHFFFAOYSA-N","InChI=1S/C17H22N2O2/c20-17-13-19(10-11-21-17)9-3-8-18-16-7-6-14-4-1-2-5-15(14)12-16/h1-2,4-7,12,17-18,20H,3,8-11,13H2","OC1OCCN(C1)CCCNc1ccc2c(c1)cccc2","C17H22N2O2",2.21,0,286.168127964,287.175404416,309.157349044,304.201953522,285.160851512,345.181980879999]
["BTM577",null,null,"ABFUVBMGAUAKID-UHFFFAOYSA-N","InChI=1S/C12H15NO7S/c1-7-2-3-8(6-10(7)14)21(19,20)13-9(12(17)18)4-5-11(15)16/h2-3,6,9,13-14H,4-5H2,1H3,(H,15,16)(H,17,18)","OC(=O)CCC(C(=O)O)NS(=O)(=O)c1ccc(c(c1)O)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C9;CYP2C19;CYP3A4","70394;98715","N-(p-tolylsulphonyl)-L-glutamic acid;Disodium N-[(p-tolyl)sulphonyl]-L-glutamate","4816-80-2;66104-42-5","KKOZKXBAPIYWAT-UHFFFAOYSA-N","ABFUVBMGAUAKID-UHFFFAOYSA-N","InChI=1S/C12H15NO7S/c1-7-2-3-8(6-10(7)14)21(19,20)13-9(12(17)18)4-5-11(15)16/h2-3,6,9,13-14H,4-5H2,1H3,(H,15,16)(H,17,18)","OC(=O)CCC(C(=O)O)NS(=O)(=O)c1ccc(c(c1)O)C","ABFUVBMGAUAKID-UHFFFAOYSA-N","InChI=1S/C12H15NO7S/c1-7-2-3-8(6-10(7)14)21(19,20)13-9(12(17)18)4-5-11(15)16/h2-3,6,9,13-14H,4-5H2,1H3,(H,15,16)(H,17,18)","OC(=O)CCC(C(=O)O)NS(=O)(=O)c1ccc(c(c1)O)C","C12H15N1O7S1",0.0739999999999997,0,317.05692256,318.064199012,340.04614364,335.090748118,316.049646108,376.070775475999]
["BTM578",null,null,"ABFWKGWSFQZUBL-UHFFFAOYSA-N","InChI=1S/C10H10ClNO2/c1-6(2)7-3-10(14)9(12-5-13)4-8(7)11/h3-4,6,14H,1-2H3","O=C=Nc1cc(Cl)c(cc1O)C(C)C","BTMR1041","Hydroxylation of aromatic carbon para to halide group","CYP1A2;CYP2E1;CYP3A4",56498,"2-Chloro-4-isocyanato-1-(1-methylethyl)benzene","34123-50-7","ATVMYSGNLDWVSC-UHFFFAOYSA-N","ABFWKGWSFQZUBL-UHFFFAOYSA-N","InChI=1S/C10H10ClNO2/c1-6(2)7-3-10(14)9(12-5-13)4-8(7)11/h3-4,6,14H,1-2H3","O=C=Nc1cc(Cl)c(cc1O)C(C)C","ABFWKGWSFQZUBL-UHFFFAOYSA-N","InChI=1S/C10H10ClNO2/c1-6(2)7-3-10(14)9(12-5-13)4-8(7)11/h3-4,6,14H,1-2H3","O=C=Nc1cc(Cl)c(cc1O)C(C)C","C10H10Cl1N1O2",4.696,0,211.04000628,212.047282732,234.02922736,229.073831838,210.032729828,270.053859195999]
["BTM579",null,null,"ABFXORXONMMRDQ-UHFFFAOYSA-N","InChI=1S/C11H13N3O4S/c1-7-10(6-15)13-18-11(7)14-19(16,17)9-4-2-8(12)3-5-9/h2-5,14-15H,6,12H2,1H3","OCc1noc(c1C)NS(=O)(=O)c1ccc(cc1)N","BTMR1058","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",12820,"Sulfisoxazole","127-69-5","NHUHCSRWZMLRLA-UHFFFAOYSA-N","ABFXORXONMMRDQ-UHFFFAOYSA-N","InChI=1S/C11H13N3O4S/c1-7-10(6-15)13-18-11(7)14-19(16,17)9-4-2-8(12)3-5-9/h2-5,14-15H,6,12H2,1H3","OCc1noc(c1C)NS(=O)(=O)c1ccc(cc1)N","ABFXORXONMMRDQ-UHFFFAOYSA-N","InChI=1S/C11H13N3O4S/c1-7-10(6-15)13-18-11(7)14-19(16,17)9-4-2-8(12)3-5-9/h2-5,14-15H,6,12H2,1H3","OCc1noc(c1C)NS(=O)(=O)c1ccc(cc1)N","C11H13N3O4S1",0.437,0,283.062676656,284.069953108,306.051897736,301.096502214,282.055400204,342.076529571999]
["BTM580",null,null,"ABFYTKKOURJOTM-UHFFFAOYSA-N","InChI=1S/C8H9NO5S/c1-5(10)9-7-3-2-6(4-8(7)11)15(12,13)14/h2-4,11H,1H3,(H,9,10)(H,12,13,14)","CC(=Nc1ccc(cc1O)S(=O)(=O)O)O","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2E1",10597,"4-(Acetylamino)benzenesulfonic acid","121-62-0","ZQPVMSLLKQTRMG-UHFFFAOYSA-N","ABFYTKKOURJOTM-UHFFFAOYSA-N","InChI=1S/C8H9NO5S/c1-5(10)9-7-3-2-6(4-8(7)11)15(12,13)14/h2-4,11H,1H3,(H,9,10)(H,12,13,14)","CC(=Nc1ccc(cc1O)S(=O)(=O)O)O","ABFYTKKOURJOTM-UHFFFAOYSA-N","InChI=1S/C8H9NO5S/c1-5(10)9-7-3-2-6(4-8(7)11)15(12,13)14/h2-4,11H,1H3,(H,9,10)(H,12,13,14)","CC(=Nc1ccc(cc1O)S(=O)(=O)O)O","C8H9N1O5S1",-0.233999999999999,0,231.020143128,232.02741958,254.009364208,249.053968686,230.012866676,290.033996044]
["BTM581",null,null,"ABFYYKDNXJRTPW-UHFFFAOYSA-N","InChI=1S/C27H37N3O5/c1-5-8-9-20(7-3)18-34-26(32)29-24-15-12-22(25(31)17-24)16-21-10-13-23(14-11-21)28-27(33)35-30-19(4)6-2/h10-15,17,20,31H,5-9,16,18H2,1-4H3,(H,28,33)(H,29,32)","CCCCC(COC(=Nc1ccc(c(c1)O)Cc1ccc(cc1)NC(=O)ON=C(CC)C)O)CC","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",30079,"POLYFLGSID_882703","178535-22-3","NOPCGRSHLFUVGE-UHFFFAOYSA-N","ABFYYKDNXJRTPW-UHFFFAOYSA-N","InChI=1S/C27H37N3O5/c1-5-8-9-20(7-3)18-34-26(32)29-24-15-12-22(25(31)17-24)16-21-10-13-23(14-11-21)28-27(33)35-30-19(4)6-2/h10-15,17,20,31H,5-9,16,18H2,1-4H3,(H,28,33)(H,29,32)","CCCCC(COC(=Nc1ccc(c(c1)O)Cc1ccc(cc1)NC(=O)ON=C(CC)C)O)CC","ABFYYKDNXJRTPW-UHFFFAOYSA-N","InChI=1S/C27H37N3O5/c1-5-8-9-20(7-3)18-34-26(32)29-24-15-12-22(25(31)17-24)16-21-10-13-23(14-11-21)28-27(33)35-30-19(4)6-2/h10-15,17,20,31H,5-9,16,18H2,1-4H3,(H,28,33)(H,29,32)","CCCCC(COC(=Nc1ccc(c(c1)O)Cc1ccc(cc1)NC(=O)ON=C(CC)C)O)CC","C27H37N3O5",6.782,0,483.273321314,484.280597766,506.262542394,501.307146872,482.266044862,542.28717423]
["BTM583",null,null,"ABGGNGVTKRRYKO-UHFFFAOYSA-N","InChI=1S/C15H14Cl3N3O3/c1-2-3-20(15(23)21-9-19-8-13(21)22)4-5-24-14-11(17)6-10(16)7-12(14)18/h2,6-9,22H,1,3-5H2","C=CCN(C(=O)n1cncc1O)CCOc1c(Cl)cc(cc1Cl)Cl","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",144029,"5-hydroxy-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-imidazole-1-carboxamide","NOCAS_891609","UYINZFVHZKRNQK-UHFFFAOYSA-N","ABGGNGVTKRRYKO-UHFFFAOYSA-N","InChI=1S/C15H14Cl3N3O3/c1-2-3-20(15(23)21-9-19-8-13(21)22)4-5-24-14-11(17)6-10(16)7-12(14)18/h2,6-9,22H,1,3-5H2","C=CCN(C(=O)n1cncc1O)CCOc1c(Cl)cc(cc1Cl)Cl","ABGGNGVTKRRYKO-UHFFFAOYSA-N","InChI=1S/C15H14Cl3N3O3/c1-2-3-20(15(23)21-9-19-8-13(21)22)4-5-24-14-11(17)6-10(16)7-12(14)18/h2,6-9,22H,1,3-5H2","C=CCN(C(=O)n1cncc1O)CCOc1c(Cl)cc(cc1Cl)Cl","C15H14Cl3N3O3",3.83799999999999,0,389.010074468,390.01735092,411.999295548,407.043900026,388.002798016,448.023927384]
["BTM584",null,null,"ABGHQJIZVZMICQ-UHFFFAOYSA-N","InChI=1S/C35H63O14P/c1-2-3-4-5-6-7-8-11-34-12-9-10-13-35(34)47-31-28-44-25-22-42-20-18-41-19-21-43-24-27-46-30-33-49-50(37,38)48-32-29-45-26-23-40-17-16-39-15-14-36/h9-10,12-14H,2-8,11,15-33H2,1H3,(H,37,38)","O=CCOCCOCCOCCOP(=O)(OCCOCCOCCOCCOCCOCCOc1ccccc1CCCCCCCCC)O","BTMR1129","O-Dealkylation of dialkylether","CYP3A4",98796,"3,6,9,12,15-Pentaoxaheptadecan-1-ol, 17-(nonylphenoxy)-, hydrogen phosphate","66172-79-0","CXJNUUJXSIVKDP-UHFFFAOYSA-N","ABGHQJIZVZMICQ-UHFFFAOYSA-N","InChI=1S/C35H63O14P/c1-2-3-4-5-6-7-8-11-34-12-9-10-13-35(34)47-31-28-44-25-22-42-20-18-41-19-21-43-24-27-46-30-33-49-50(37,38)48-32-29-45-26-23-40-17-16-39-15-14-36/h9-10,12-14H,2-8,11,15-33H2,1H3,(H,37,38)","O=CCOCCOCCOCCOP(=O)(OCCOCCOCCOCCOCCOCCOc1ccccc1CCCCCCCCC)O","ABGHQJIZVZMICQ-UHFFFAOYSA-N","InChI=1S/C35H63O14P/c1-2-3-4-5-6-7-8-11-34-12-9-10-13-35(34)47-31-28-44-25-22-42-20-18-41-19-21-43-24-27-46-30-33-49-50(37,38)48-32-29-45-26-23-40-17-16-39-15-14-36/h9-10,12-14H,2-8,11,15-33H2,1H3,(H,37,38)","O=CCOCCOCCOCCOP(=O)(OCCOCCOCCOCCOCCOCCOc1ccccc1CCCCCCCCC)O","C35H63O14P1",3.467,0,738.395543186,739.402819638,761.384764266,756.429368744,737.388266734,797.409396102]
["BTM585",null,null,"ABGIMLVZAAYQRK-UHFFFAOYSA-N","InChI=1S/C25H18Cl2N2O/c26-20-11-14(9-10-22(20)28)25(15-12-21(27)24(29)23(30)13-15)18-7-3-1-5-16(18)17-6-2-4-8-19(17)25/h1-13,30H,28-29H2","Nc1ccc(cc1Cl)C1(c2cc(O)c(c(c2)Cl)N)c2ccccc2c2c1cccc2","BTMR1046;BTMR1039","Hydroxylation of benzene on carbon ortho to strongly electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4;CYP2B6",5322,"4,4'-(9H-Fluorene-9,9-diyl)bis(2-chloroaniline)","107934-68-9","CIZUMWWHWPJAAK-UHFFFAOYSA-N","ABGIMLVZAAYQRK-UHFFFAOYSA-N","InChI=1S/C25H18Cl2N2O/c26-20-11-14(9-10-22(20)28)25(15-12-21(27)24(29)23(30)13-15)18-7-3-1-5-16(18)17-6-2-4-8-19(17)25/h1-13,30H,28-29H2","Nc1ccc(cc1Cl)C1(c2cc(O)c(c(c2)Cl)N)c2ccccc2c2c1cccc2","ABGIMLVZAAYQRK-UHFFFAOYSA-N","InChI=1S/C25H18Cl2N2O/c26-20-11-14(9-10-22(20)28)25(15-12-21(27)24(29)23(30)13-15)18-7-3-1-5-16(18)17-6-2-4-8-19(17)25/h1-13,30H,28-29H2","Nc1ccc(cc1Cl)C1(c2cc(O)c(c(c2)Cl)N)c2ccccc2c2c1cccc2","C25H18Cl2N2O1",7.369,0,432.079618636,433.086895088,455.068839716,450.113444194,431.072342184,491.093471552]
["BTM586",null,null,"ABGLASOZDNFNOK-UHFFFAOYSA-N","InChI=1S/C18H28O4/c1-7-17(3,4)14-10-13(18(5,6)12(2)19)8-9-15(14)22-11-16(20)21/h8-10,12,19H,7,11H2,1-6H3,(H,20,21)","CCC(c1cc(ccc1OCC(=O)O)C(C(O)C)(C)C)(C)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",16064,"Acetic acid, [2,4-bis(1,1-dimethylpropyl)phenoxy]-","13402-96-5","QXQMENSTZKYZCE-UHFFFAOYSA-N","ABGLASOZDNFNOK-UHFFFAOYSA-N","InChI=1S/C18H28O4/c1-7-17(3,4)14-10-13(18(5,6)12(2)19)8-9-15(14)22-11-16(20)21/h8-10,12,19H,7,11H2,1-6H3,(H,20,21)","CCC(c1cc(ccc1OCC(=O)O)C(C(O)C)(C)C)(C)C","ABGLASOZDNFNOK-UHFFFAOYSA-N","InChI=1S/C18H28O4/c1-7-17(3,4)14-10-13(18(5,6)12(2)19)8-9-15(14)22-11-16(20)21/h8-10,12,19H,7,11H2,1-6H3,(H,20,21)","CCC(c1cc(ccc1OCC(=O)O)C(C(O)C)(C)C)(C)C","C18H28O4",3.795,0,308.198759376,309.206035828,331.187980456,326.232584934,307.191482924,367.212612292]
["BTM587",null,null,"ABGLNNGBWHTAJH-CYYJNZCTSA-N","InChI=1S/C23H20BrN5O3/c24-22-16-20(29(31)32)8-11-23(22)27-26-18-4-6-19(7-5-18)28(14-1-13-25)15-12-17-2-9-21(30)10-3-17/h2-11,16,30H,1,12,14-15H2/b27-26+","N#CCCN(c1ccc(cc1)/N=N/c1ccc(cc1Br)N(=O)=O)CCc1ccc(cc1)O","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19;CYP2E1",95516,"Propanenitrile, 3-[[4-[(2-bromo-4-nitrophenyl)azo]phenyl](2-phenylethyl)amino]-","64071-85-8","ZAHBEAVYBXUUQZ-UHFFFAOYSA-N","ABGLNNGBWHTAJH-CYYJNZCTSA-N","InChI=1S/C23H20BrN5O3/c24-22-16-20(29(31)32)8-11-23(22)27-26-18-4-6-19(7-5-18)28(14-1-13-25)15-12-17-2-9-21(30)10-3-17/h2-11,16,30H,1,12,14-15H2/b27-26+","N#CCCN(c1ccc(cc1)/N=N/c1ccc(cc1Br)[N+](=O)[O-])CCc1ccc(cc1)O","ABGLNNGBWHTAJH-UHFFFAOYSA-N","InChI=1S/C23H20BrN5O3/c24-22-16-20(29(31)32)8-11-23(22)27-26-18-4-6-19(7-5-18)28(14-1-13-25)15-12-17-2-9-21(30)10-3-17/h2-11,16,30H,1,12,14-15H2","N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1Br)[N+](=O)[O-])CCc1ccc(cc1)O","C23H20Br1N5O3",6.152,0,493.07495245,494.082228902,516.06417353,511.108778008,492.067675998,552.088805366]
["BTM588",null,null,"ABGMHNRWLMWDHG-UHFFFAOYSA-N","InChI=1S/C11H18N2O4S/c1-4-13(5-2)18(15,16)11-6-8(12)10(17-3)7-9(11)14/h6-7,14H,4-5,12H2,1-3H3","CCN(S(=O)(=O)c1cc(N)c(cc1O)OC)CC","BTMR1047;BTMR1048","Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of benzene on carbon para to strongly electron donating group","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2C19;CYP2E1",123293,"3-amino-N,N-diethyl-4-methoxybenzenesulphonamide monohydrochloride","83763-52-4","WBGVVXSCGNGJFL-UHFFFAOYSA-N","ABGMHNRWLMWDHG-UHFFFAOYSA-N","InChI=1S/C11H18N2O4S/c1-4-13(5-2)18(15,16)11-6-8(12)10(17-3)7-9(11)14/h6-7,14H,4-5,12H2,1-3H3","CCN(S(=O)(=O)c1cc(N)c(cc1O)OC)CC","ABGMHNRWLMWDHG-UHFFFAOYSA-N","InChI=1S/C11H18N2O4S/c1-4-13(5-2)18(15,16)11-6-8(12)10(17-3)7-9(11)14/h6-7,14H,4-5,12H2,1-3H3","CCN(S(=O)(=O)c1cc(N)c(cc1O)OC)CC","C11H18N2O4S1",1.506,0,274.098727806,275.106004258,297.087948886,292.132553364,273.091451354,333.112580721999]
["BTM589",null,null,"ABGNFYCZSIAVOA-ISLYRVAYSA-N","InChI=1S/C16H10N4O7/c21-12-3-1-2-8-4-5-13(22)15(14(8)12)18-17-10-6-9(19(24)25)7-11(16(10)23)20(26)27/h1-7,15,21,23H/b18-17+","Oc1cccc2c1C(/N=N/c1cc(cc(c1O)N(=O)=O)N(=O)=O)C(=O)C=C2","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",71627,"2-Naphthalenol, 1-[(2-hydroxy-3,5-dinitrophenyl)azo]-","4998-82-7","ULYNDFYSPLIEDN-UHFFFAOYSA-N","ABGNFYCZSIAVOA-ISLYRVAYSA-N","InChI=1S/C16H10N4O7/c21-12-3-1-2-8-4-5-13(22)15(14(8)12)18-17-10-6-9(19(24)25)7-11(16(10)23)20(26)27/h1-7,15,21,23H/b18-17+","Oc1cccc2c1C(/N=N/c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C(=O)C=C2","ABGNFYCZSIAVOA-UHFFFAOYSA-N","InChI=1S/C16H10N4O7/c21-12-3-1-2-8-4-5-13(22)15(14(8)12)18-17-10-6-9(19(24)25)7-11(16(10)23)20(26)27/h1-7,15,21,23H","Oc1cccc2c1C(N=Nc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C(=O)C=C2","C16H10N4O7",3.59,0,370.0549487,371.062225152,393.04416978,388.088774258,369.047672248,429.068801616]
["BTM590",null,null,"ABGOAJBLTMDETE-UHFFFAOYSA-N","InChI=1S/C10H12ClNO3/c1-5-4-7(15-10(14)12-3)8(11)9(13)6(5)2/h4,13H,1-3H3,(H,12,14)","CN=C(Oc1cc(C)c(c(c1Cl)O)C)O","BTMR1045;BTMR1040","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2E1",120820,"6-Chloro-3,4-xylyl methylcarbamate","8063-85-2","QRTXZGIQTYDABO-UHFFFAOYSA-N","ABGOAJBLTMDETE-UHFFFAOYSA-N","InChI=1S/C10H12ClNO3/c1-5-4-7(15-10(14)12-3)8(11)9(13)6(5)2/h4,13H,1-3H3,(H,12,14)","CN=C(Oc1cc(C)c(c(c1Cl)O)C)O","ABGOAJBLTMDETE-UHFFFAOYSA-N","InChI=1S/C10H12ClNO3/c1-5-4-7(15-10(14)12-3)8(11)9(13)6(5)2/h4,13H,1-3H3,(H,12,14)","CN=C(Oc1cc(C)c(c(c1Cl)O)C)O","C10H12Cl1N1O3",2.91,0,229.050570964,230.057847416,252.039792044,247.084396522,228.043294512,288.06442388]
["BTM591",null,null,"ABGPANOIBADALH-UHFFFAOYSA-N","InChI=1S/C11H17N3O3/c1-8(14(16)17)9-4-2-3-5-10(9)11(15)13-7-6-12/h2-5,8,11,13,15H,6-7,12H2,1H3","NCCNC(c1ccccc1C(N(=O)=O)C)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C9;CYP2D6;CYP3A4",77295,"1,2-Ethanediamine, N-((2-(1-nitroethyl)phenyl)methyl)-, monopotassium salt","53404-62-9","COLDCYHZWGSLEJ-UHFFFAOYSA-N","ABGPANOIBADALH-UHFFFAOYSA-N","InChI=1S/C11H17N3O3/c1-8(14(16)17)9-4-2-3-5-10(9)11(15)13-7-6-12/h2-5,8,11,13,15H,6-7,12H2,1H3","NCCNC(c1ccccc1C([N+](=O)[O-])C)O","ABGPANOIBADALH-UHFFFAOYSA-N","InChI=1S/C11H17N3O3/c1-8(14(16)17)9-4-2-3-5-10(9)11(15)13-7-6-12/h2-5,8,11,13,15H,6-7,12H2,1H3","NCCNC(c1ccccc1C([N+](=O)[O-])C)O","C11H17N3O3",0.446999999999999,0,239.126991434,240.134267886,262.116212514,257.160816992,238.119714982,298.140844349999]
["BTM592",null,null,"ABGQYXUIZKMRAO-UHFFFAOYSA-N","InChI=1S/C20H28O/c1-7-19(3,4)16-13-12-14-15(10-9-11-17(14)21)18(16)20(5,6)8-2/h9-13,21H,7-8H2,1-6H3","CCC(c1c2cccc(c2ccc1C(CC)(C)C)O)(C)C","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP3A4",72614,"Bis(1,1-dimethylpropyl)naphthalene","50696-42-9","IJAPRTGBEXDTEZ-UHFFFAOYSA-N","ABGQYXUIZKMRAO-UHFFFAOYSA-N","InChI=1S/C20H28O/c1-7-19(3,4)16-13-12-14-15(10-9-11-17(14)21)18(16)20(5,6)8-2/h9-13,21H,7-8H2,1-6H3","CCC(c1c2cccc(c2ccc1C(CC)(C)C)O)(C)C","ABGQYXUIZKMRAO-UHFFFAOYSA-N","InChI=1S/C20H28O/c1-7-19(3,4)16-13-12-14-15(10-9-11-17(14)21)18(16)20(5,6)8-2/h9-13,21H,7-8H2,1-6H3","CCC(c1c2cccc(c2ccc1C(CC)(C)C)O)(C)C","C20H28O1",7.654,0,284.214015516,285.221291968,307.203236596,302.247841074,283.206739064,343.227868432]
["BTM593",null,null,"ABGWNNKTOLVVCE-UHFFFAOYSA-M","InChI=1S/C13H22NO4.C2H4O2S.Hg/c1-8(15)7-14-10(16)9-5-6-13(4,11(17)18)12(9,2)3;3-2(4)1-5;/h8-9,15H,1,5-7H2,2-4H3,(H,14,16)(H,17,18);5H,1H2,(H,3,4);/q;;+1/p-1","[CH2]C(CN=C(C1CCC(C1(C)C)(C)C(=O)O)[O-])O.SCC(=O)O.[Hg+]","BTMR1129","O-Dealkylation of dialkylether","CYP3A4",34524,"mercaptomerin","20223-84-1","JGMQLDDGSMLGDU-UHFFFAOYSA-M","RXKSSUPMWVYLFT-UHFFFAOYSA-N","InChI=1S/C13H23NO4.C2H4O2S.Hg/c1-8(15)7-14-10(16)9-5-6-13(4,11(17)18)12(9,2)3;3-2(4)1-5;/h8-9,15H,5-7H2,1-4H3,(H,14,16)(H,17,18);5H,1H2,(H,3,4);/q;;+1","CC(CN=C(C1CCC(C1(C)C)(C)C(=O)O)O)O.SCC(=O)O.[Hg+]","RXKSSUPMWVYLFT-UHFFFAOYSA-N","InChI=1S/C13H23NO4.C2H4O2S.Hg/c1-8(15)7-14-10(16)9-5-6-13(4,11(17)18)12(9,2)3;3-2(4)1-5;/h8-9,15H,5-7H2,1-4H3,(H,14,16)(H,17,18);5H,1H2,(H,3,4);/q;;+1","CC(CN=C(C1CCC(C1(C)C)(C)C(=O)O)O)O.SCC(=O)O.[Hg+]","C15H27Hg1N1O6S1",1.232,1,551.126551324,552.133827776,574.115772404,569.160376882,550.119274872,610.14040424]
["BTM594","4-(Phenylmethyl)piperidine","31252-42-3","ABGXADJDTPFFSZ-UHFFFAOYSA-N","InChI=1S/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2","N1CCC(CC1)Cc1ccccc1","BTMR1144","N-Dealkylation of alicyclic tertiary amine","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4","57739;39997;135928","1-[4-(phenylmethoxy)phenyl]-2-[4-(phenylmethyl)piperidino]propan-1-one;Ifenprodil;4-benzyl-1-ethylpiperidine","35133-39-2;23210-56-2;93803-30-6","JKJGWNLFPHYECD-UHFFFAOYSA-N;UYNVMODNBIQBMV-UHFFFAOYSA-N;ZBKWFCQXPPFOLJ-UHFFFAOYSA-N","ABGXADJDTPFFSZ-UHFFFAOYSA-N","InChI=1S/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2","N1CCC(CC1)Cc1ccccc1","ABGXADJDTPFFSZ-UHFFFAOYSA-N","InChI=1S/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2","N1CCC(CC1)Cc1ccccc1","C12H17N1",2.641,0,175.136099554,176.143376006,198.125320634,193.169925112,174.128823102,234.14995247]
["BTM595","2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide","7370-82-3","ABGYXXMZWPKYAU-UHFFFAOYSA-N","InChI=1S/C8H11NO2/c1-5(2)7(10)9-8(11)6(3)4/h1,3H2,2,4H3,(H,9,10,11)","CC(=C)C(=NC(=O)C(=C)C)O","BTMR1147","N-Dealkylation of dicarboximide","CYP2B6;CYP3A4",113670,"N-methyl-N-(2-methyl-1-oxoallyl)methacrylamide","7370-84-5","OCSUTLAGNPKGPM-UHFFFAOYSA-N","ABGYXXMZWPKYAU-UHFFFAOYSA-N","InChI=1S/C8H11NO2/c1-5(2)7(10)9-8(11)6(3)4/h1,3H2,2,4H3,(H,9,10,11)","CC(=C)C(=NC(=O)C(=C)C)O","ABGYXXMZWPKYAU-UHFFFAOYSA-N","InChI=1S/C8H11NO2/c1-5(2)7(10)9-8(11)6(3)4/h1,3H2,2,4H3,(H,9,10,11)","CC(=C)C(=NC(=O)C(=C)C)O","C8H11N1O2",1.18099999999999,0,153.078978602,154.086255054,176.068199682,171.11280416,152.07170215,212.092831517999]
["BTM596",null,null,"ABGZHFPSGISLCF-UHFFFAOYSA-N","InChI=1S/C12H13ClO3/c1-3-7(6-14)10(13)8-4-5-9(15-2)12-11(8)16-12/h4-6,11-12H,3H2,1-2H3","CCC(=C(C1=CC=C(C2C1O2)OC)Cl)C=O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",123248,"2-[chloro(4-methoxyphenyl)methylene]butyraldehyde","83763-10-4","ABWVUAVDXVJZPA-UHFFFAOYSA-N","ABGZHFPSGISLCF-UHFFFAOYSA-N","InChI=1S/C12H13ClO3/c1-3-7(6-14)10(13)8-4-5-9(15-2)12-11(8)16-12/h4-6,11-12H,3H2,1-2H3","CCC(=C(C1=CC=C(C2C1O2)OC)Cl)C=O","ABGZHFPSGISLCF-UHFFFAOYSA-N","InChI=1S/C12H13ClO3/c1-3-7(6-14)10(13)8-4-5-9(15-2)12-11(8)16-12/h4-6,11-12H,3H2,1-2H3","CCC(=C(C1=CC=C(C2C1O2)OC)Cl)C=O","C12H13Cl1O3",1.4,0,240.055321986,241.062598438,263.044543066,258.089147544,239.048045534,299.069174902]
["BTM597",null,null,"ABGZXIVFDLTRBW-UHFFFAOYSA-N","InChI=1S/C28H27NO5/c1-4-29(5-2)21-11-10-18-12-13-28(33-25(18)16-21)20(17-30)15-23-22-9-7-6-8-19(22)14-24(26(23)34-28)27(31)32-3/h6-16,30H,4-5,17H2,1-3H3","OCC1=Cc2c(OC31C=Cc1c(O3)cc(cc1)N(CC)CC)c(cc1c2cccc1)C(=O)OC","BTMR1091;BTMR0071;BTMR0054","Allylic hydroxylation;Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP1A2;CYP2C19;CYP2D6;CYP3A4;CYP2C8",74717,"Methyl 7-(diethylamino)-2'-methylspiro[2H-1-benzopyran-2,3'-[3H]naphtho[2,1-b]pyran]-5'-carboxylate","51988-29-5","ISTVAESNCSYQNV-UHFFFAOYSA-N","ABGZXIVFDLTRBW-UHFFFAOYSA-N","InChI=1S/C28H27NO5/c1-4-29(5-2)21-11-10-18-12-13-28(33-25(18)16-21)20(17-30)15-23-22-9-7-6-8-19(22)14-24(26(23)34-28)27(31)32-3/h6-16,30H,4-5,17H2,1-3H3","OCC1=Cc2c(OC31C=Cc1c(O3)cc(cc1)N(CC)CC)c(cc1c2cccc1)C(=O)OC","ABGZXIVFDLTRBW-UHFFFAOYSA-N","InChI=1S/C28H27NO5/c1-4-29(5-2)21-11-10-18-12-13-28(33-25(18)16-21)20(17-30)15-23-22-9-7-6-8-19(22)14-24(26(23)34-28)27(31)32-3/h6-16,30H,4-5,17H2,1-3H3","OCC1=Cc2c(OC31C=Cc1c(O3)cc(cc1)N(CC)CC)c(cc1c2cccc1)C(=O)OC","C28H27N1O5",5.408,0,457.188922974,458.196199426,480.178144054,475.222748532,456.181646522,516.20277589]
["BTM598",null,null,"ABHAHWJRTINOIK-UHFFFAOYSA-N","InChI=1S/C19H25N5OS/c1-2-21-9-10-24-15-6-5-14(22-8-7-20)19-17(15)18(23-24)13-4-3-12(25)11-16(13)26-19/h3-6,11-13,21-22,25H,2,7-10,20H2,1H3","NCCNc1ccc2c3c1SC1=CC(O)C=CC1c3nn2CCNCC","BTMR1171","Reduction of ketone to alcohol","CYP2C9",7644,"CI 958","113457-05-9","GQXXXDHOMZDFRO-UHFFFAOYSA-N","ABHAHWJRTINOIK-UHFFFAOYSA-N","InChI=1S/C19H25N5OS/c1-2-21-9-10-24-15-6-5-14(22-8-7-20)19-17(15)18(23-24)13-4-3-12(25)11-16(13)26-19/h3-6,11-13,21-22,25H,2,7-10,20H2,1H3","NCCNc1ccc2c3c1SC1=CC(O)C=CC1c3nn2CCNCC","ABHAHWJRTINOIK-UHFFFAOYSA-N","InChI=1S/C19H25N5OS/c1-2-21-9-10-24-15-6-5-14(22-8-7-20)19-17(15)18(23-24)13-4-3-12(25)11-16(13)26-19/h3-6,11-13,21-22,25H,2,7-10,20H2,1H3","NCCNc1ccc2c3c1SC1=CC(O)C=CC1c3nn2CCNCC","C19H25N5O1S1",0.711,0,371.1779812,372.185257652,394.16720228,389.211806758,370.170704748,430.191834115999]
["BTM599",null,null,"ABHCFUQPFRPWNF-BUHFOSPRSA-N","InChI=1S/C12H11N3O4S/c16-15-11-3-1-9(2-4-11)13-14-10-5-7-12(8-6-10)20(17,18)19/h1-8,15-16H,(H,17,18,19)/b14-13+","ONc1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O","BTMR0042;BTMR1103","N-Hydroxylation of primary arylamine;N-Hydroxylation of aniline to hydroxylamine","CYP1A2;CYP2C9;CYP2C19;CYP2E1;CYP3A4;CYP2C8","3280;3282","4-aminoazobenzene-4-sulphonic acid","104-23-4","PPVRMPPLECDING-UHFFFAOYSA-N","ABHCFUQPFRPWNF-BUHFOSPRSA-N","InChI=1S/C12H11N3O4S/c16-15-11-3-1-9(2-4-11)13-14-10-5-7-12(8-6-10)20(17,18)19/h1-8,15-16H,(H,17,18,19)/b14-13+","ONc1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O","ABHCFUQPFRPWNF-UHFFFAOYSA-N","InChI=1S/C12H11N3O4S/c16-15-11-3-1-9(2-4-11)13-14-10-5-7-12(8-6-10)20(17,18)19/h1-8,15-16H,(H,17,18,19)","ONc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O","C12H11N3O4S1",2.048,0,293.047026592,294.054303044,316.036247672,311.08085215,292.03975014,352.060879507999]
["BTM600",null,null,"ABHDFQIDWNHGTB-UHFFFAOYSA-N","InChI=1S/C16H26O2/c1-10-11(9-17)14(18)13(16(5,6)7)8-12(10)15(2,3)4/h8,17-18H,9H2,1-7H3","OCc1c(C)c(cc(c1O)C(C)(C)C)C(C)(C)C","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",109549,"Phenol, 4,6-bis(1,1-dimethylethyl)-2,3-dimethyl-","70766-54-0","YYJBEOVFNCROQM-UHFFFAOYSA-N","ABHDFQIDWNHGTB-UHFFFAOYSA-N","InChI=1S/C16H26O2/c1-10-11(9-17)14(18)13(16(5,6)7)8-12(10)15(2,3)4/h8,17-18H,9H2,1-7H3","OCc1c(C)c(cc(c1O)C(C)(C)C)C(C)(C)C","ABHDFQIDWNHGTB-UHFFFAOYSA-N","InChI=1S/C16H26O2/c1-10-11(9-17)14(18)13(16(5,6)7)8-12(10)15(2,3)4/h8,17-18H,9H2,1-7H3","OCc1c(C)c(cc(c1O)C(C)(C)C)C(C)(C)C","C16H26O2",5.094,0,250.193280072,251.200556524,273.182501152,268.22710563,249.18600362,309.207132987999]
["BTM601","1-(4-bromophenyl)-4-ethylcyclohexan-1-ol",null,"ABHFHXPJTHMWQW-UHFFFAOYSA-N","InChI=1S/C14H19BrO/c1-2-11-7-9-14(16,10-8-11)12-3-5-13(15)6-4-12/h3-6,11,16H,2,7-10H2,1H3","CCC1CCC(CC1)(O)c1ccc(cc1)Br","BTMR0071","Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4","133807;133806","1-bromo-4-(trans-4-ethylcyclohexyl)benzene","91538-82-8","UZNPLXSOLSAKGB-UHFFFAOYSA-N","ABHFHXPJTHMWQW-UHFFFAOYSA-N","InChI=1S/C14H19BrO/c1-2-11-7-9-14(16,10-8-11)12-3-5-13(15)6-4-12/h3-6,11,16H,2,7-10H2,1H3","CCC1CCC(CC1)(O)c1ccc(cc1)Br","ABHFHXPJTHMWQW-UHFFFAOYSA-N","InChI=1S/C14H19BrO/c1-2-11-7-9-14(16,10-8-11)12-3-5-13(15)6-4-12/h3-6,11,16H,2,7-10H2,1H3","CCC1CCC(CC1)(O)c1ccc(cc1)Br","C14H19Br1O1",4.667,0,282.061928128,283.06920458,305.051149208,300.095753686,281.054651676,341.075781043999]
["BTM602",null,null,"ABHFLYUMAQOMQY-UHFFFAOYSA-N","InChI=1S/C18H13ClN2O7S/c1-8-12(7-13(29(26,27)28)17(23)14(8)19)20-21-15-10-5-3-2-4-9(10)6-11(16(15)22)18(24)25/h2-7,15,23H,1H3,(H,24,25)(H,26,27,28)","OC(=O)C1=Cc2ccccc2C(C1=O)N=Nc1cc(c(c(c1C)Cl)O)S(=O)(=O)O","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",101218,"Calcium 4-[(3-chloro-2-methyl-5-sulphonatophenyl)azo]-3-hydroxy-2-naphthoate","67892-40-4","JIWHLBNDBRPYSN-UHFFFAOYSA-N","ABHFLYUMAQOMQY-UHFFFAOYSA-N","InChI=1S/C18H13ClN2O7S/c1-8-12(7-13(29(26,27)28)17(23)14(8)19)20-21-15-10-5-3-2-4-9(10)6-11(16(15)22)18(24)25/h2-7,15,23H,1H3,(H,24,25)(H,26,27,28)","OC(=O)C1=Cc2ccccc2C(C1=O)N=Nc1cc(c(c(c1C)Cl)O)S(=O)(=O)O","ABHFLYUMAQOMQY-UHFFFAOYSA-N","InChI=1S/C18H13ClN2O7S/c1-8-12(7-13(29(26,27)28)17(23)14(8)19)20-21-15-10-5-3-2-4-9(10)6-11(16(15)22)18(24)25/h2-7,15,23H,1H3,(H,24,25)(H,26,27,28)","OC(=O)C1=Cc2ccccc2C(C1=O)N=Nc1cc(c(c(c1C)Cl)O)S(=O)(=O)O","C18H13Cl1N2O7S1",4.04499999999999,0,436.013199216,437.020475668,459.002420296,454.047024774,435.005922764,495.027052132]
["BTM603",null,null,"ABHFRGDZJSKXOT-UHFFFAOYSA-N","InChI=1S/C18H20O3/c1-18-7-6-13-12(14(18)4-5-16(18)21)3-2-10-8-11(19)9-15(20)17(10)13/h6-8,12,14-15,20H,2-5,9H2,1H3","O=C1CC(O)C2=C3C=CC4(C(C3CCC2=C1)CCC4=O)C","BTMR0071","Allylic hydroxylation","CYP2C19;CYP3A4",69223,"Estra-4,9,11-triene-3,17-dione","4642-95-9","KBSXJBBFQODDTQ-UHFFFAOYSA-N","ABHFRGDZJSKXOT-UHFFFAOYSA-N","InChI=1S/C18H20O3/c1-18-7-6-13-12(14(18)4-5-16(18)21)3-2-10-8-11(19)9-15(20)17(10)13/h6-8,12,14-15,20H,2-5,9H2,1H3","O=C1CC(O)C2=C3C=CC4(C(C3CCC2=C1)CCC4=O)C","ABHFRGDZJSKXOT-UHFFFAOYSA-N","InChI=1S/C18H20O3/c1-18-7-6-13-12(14(18)4-5-16(18)21)3-2-10-8-11(19)9-15(20)17(10)13/h6-8,12,14-15,20H,2-5,9H2,1H3","O=C1CC(O)C2=C3C=CC4(C(C3CCC2=C1)CCC4=O)C","C18H20O3",1.049,0,284.1412445,285.148520952,307.13046558,302.175070058,283.133968048,343.155097416]
["BTM604",null,null,"ABHGUCJKVBEZPA-UHFFFAOYSA-N","InChI=1S/C19H26O3/c1-11(2)7-15-17(19(15,5)6)18(21)22-10-14-9-16(20)13(4)8-12(14)3/h7-9,15,17,20H,10H2,1-6H3","CC(=CC1C(C1(C)C)C(=O)OCc1cc(O)c(cc1C)C)C","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP2C8;CYP2C9;CYP3A4",108539,"dimethrin","70-38-2","FHNKBSDJERHDHZ-UHFFFAOYSA-N","ABHGUCJKVBEZPA-UHFFFAOYSA-N","InChI=1S/C19H26O3/c1-11(2)7-15-17(19(15,5)6)18(21)22-10-14-9-16(20)13(4)8-12(14)3/h7-9,15,17,20H,10H2,1-6H3","CC(=CC1C(C1(C)C)C(=O)OCc1cc(O)c(cc1C)C)C","ABHGUCJKVBEZPA-UHFFFAOYSA-N","InChI=1S/C19H26O3/c1-11(2)7-15-17(19(15,5)6)18(21)22-10-14-9-16(20)13(4)8-12(14)3/h7-9,15,17,20H,10H2,1-6H3","CC(=CC1C(C1(C)C)C(=O)OCc1cc(O)c(cc1C)C)C","C19H26O3",4.821,0,302.188194692,303.195471144,325.177415772,320.22202025,301.18091824,361.202047608]
["BTM605",null,null,"ABHINSFYRBNMFG-UHFFFAOYSA-N","InChI=1S/C17H30NO/c1-16(19)11-7-4-5-10-14-18(2,3)15-17-12-8-6-9-13-17/h6,8-9,12-13,16,19H,4-5,7,10-11,14-15H2,1-3H3/q+1","CC(CCCCCC[N+](Cc1ccccc1)(C)C)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",141596,"CAPRYLYLALKONIUM CHLORIDE","959-55-7","SHFLYPPECXRCFO-UHFFFAOYSA-N","ABHINSFYRBNMFG-UHFFFAOYSA-N","InChI=1S/C17H30NO/c1-16(19)11-7-4-5-10-14-18(2,3)15-17-12-8-6-9-13-17/h6,8-9,12-13,16,19H,4-5,7,10-11,14-15H2,1-3H3/q+1","CC(CCCCCC[N+](Cc1ccccc1)(C)C)O","ABHINSFYRBNMFG-UHFFFAOYSA-N","InChI=1S/C17H30NO/c1-16(19)11-7-4-5-10-14-18(2,3)15-17-12-8-6-9-13-17/h6,8-9,12-13,16,19H,4-5,7,10-11,14-15H2,1-3H3/q+1","CC(CCCCCC[N+](Cc1ccccc1)(C)C)O","C17H30N1O1",3.334,1,264.23273959,265.240016042,287.22196067,282.266565148,263.225463138,323.246592505999]
["BTM606",null,null,"ABHKFLSCGAXYQQ-UHFFFAOYSA-N","InChI=1S/C7H3ClF3NO3/c8-3-4(6(14)15)12-1-2(5(3)13)7(9,10)11/h1H,(H,12,13)(H,14,15)","OC(=O)c1[nH]cc(c(=O)c1Cl)C(F)(F)F","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",144724,"3-Chloro-5-trifluoromethylpyridine-2-carboxylic acid","NA","HXRMCZBDTDCCOP-UHFFFAOYSA-N","ABHKFLSCGAXYQQ-UHFFFAOYSA-N","InChI=1S/C7H3ClF3NO3/c8-3-4(6(14)15)12-1-2(5(3)13)7(9,10)11/h1H,(H,12,13)(H,14,15)","OC(=O)c1[nH]cc(c(=O)c1Cl)C(F)(F)F","ABHKFLSCGAXYQQ-UHFFFAOYSA-N","InChI=1S/C7H3ClF3NO3/c8-3-4(6(14)15)12-1-2(5(3)13)7(9,10)11/h1H,(H,12,13)(H,14,15)","OC(=O)c1[nH]cc(c(=O)c1Cl)C(F)(F)F","C7H3Cl1F3N1O3",2.61899999999999,0,240.975355276,241.982631728,263.964576356,259.009180834,239.968078824,299.989208192]
["BTM607",null,null,"ABHMLQSKFFHJOU-UHFFFAOYSA-N","InChI=1S/C9H20N2O6S/c12-4-3-11-2-1-10(6-9(11)14)5-8(13)7-18(15,16)17/h8-9,12-14H,1-7H2,(H,15,16,17)","OCCN1CCN(CC1O)CC(CS(=O)(=O)O)O","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP3A4",103904,"ß-hydroxy-4-(2-hydroxyethyl)piperazine-1-propanesulphonic acid","68399-78-0","GIZQLVPDAOBAFN-UHFFFAOYSA-N","ABHMLQSKFFHJOU-UHFFFAOYSA-N","InChI=1S/C9H20N2O6S/c12-4-3-11-2-1-10(6-9(11)14)5-8(13)7-18(15,16)17/h8-9,12-14H,1-7H2,(H,15,16,17)","OCCN1CCN(CC1O)CC(CS(=O)(=O)O)O","ABHMLQSKFFHJOU-UHFFFAOYSA-N","InChI=1S/C9H20N2O6S/c12-4-3-11-2-1-10(6-9(11)14)5-8(13)7-18(15,16)17/h8-9,12-14H,1-7H2,(H,15,16,17)","OCCN1CCN(CC1O)CC(CS(=O)(=O)O)O","C9H20N2O6S1",-3.322,0,284.10420711,285.111483562,307.09342819,302.138032668,283.096930658,343.118060025999]
["BTM608",null,null,"ABHNPROQIIDWIK-UHFFFAOYSA-N","InChI=1S/C16H16O3/c17-9-8-10-4-3-7-13-14(10)16(19)12-6-2-1-5-11(12)15(13)18/h1-7,15-19H,8-9H2","OCCc1cccc2c1C(O)c1ccccc1C2O","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",101486,"Ethyl-9,10-dihydroanthracene-9,10-diol","67923-88-0","ZPAFNFCCRHYXIS-UHFFFAOYSA-N","ABHNPROQIIDWIK-UHFFFAOYSA-N","InChI=1S/C16H16O3/c17-9-8-10-4-3-7-13-14(10)16(19)12-6-2-1-5-11(12)15(13)18/h1-7,15-19H,8-9H2","OCCc1cccc2c1C(O)c1ccccc1C2O","ABHNPROQIIDWIK-UHFFFAOYSA-N","InChI=1S/C16H16O3/c17-9-8-10-4-3-7-13-14(10)16(19)12-6-2-1-5-11(12)15(13)18/h1-7,15-19H,8-9H2","OCCc1cccc2c1C(O)c1ccccc1C2O","C16H16O3",0.874999999999999,0,256.109944372,257.117220824,279.099165452,274.14376993,255.10266792,315.123797288]
["BTM609",null,null,"ABHPLYPTAGGLNR-UHFFFAOYSA-N","InChI=1S/C19H31NO2/c1-19(2,3)16-12-15(14-8-4-5-9-14)18(13-17(16)21)22-11-7-6-10-20/h12-14,21H,4-11,20H2,1-3H3","NCCCCOc1cc(O)c(cc1C1CCCC1)C(C)(C)C","BTMR1045;BTMR1047","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",76088,"4-(4-(tert-Butyl)-2-cyclopentylphenoxy)butylamine","52762-69-3","HQYSGCWZWRSPJJ-UHFFFAOYSA-N","ABHPLYPTAGGLNR-UHFFFAOYSA-N","InChI=1S/C19H31NO2/c1-19(2,3)16-12-15(14-8-4-5-9-14)18(13-17(16)21)22-11-7-6-10-20/h12-14,21H,4-11,20H2,1-3H3","NCCCCOc1cc(O)c(cc1C1CCCC1)C(C)(C)C","ABHPLYPTAGGLNR-UHFFFAOYSA-N","InChI=1S/C19H31NO2/c1-19(2,3)16-12-15(14-8-4-5-9-14)18(13-17(16)21)22-11-7-6-10-20/h12-14,21H,4-11,20H2,1-3H3","NCCCCOc1cc(O)c(cc1C1CCCC1)C(C)(C)C","C19H31N1O2",5.069,0,305.235479242,306.242755694,328.224700322,323.2693048,304.22820279,364.249332158]
["BTM610",null,null,"ABHRUDWLVWPRNU-UHFFFAOYSA-N","InChI=1S/C21H23NO6S/c1-3-4-5-6-7-12-8-13(29(2,22)27)9-16-19(24)15-10-14(21(25)26)17(23)11-18(15)28-20(12)16/h8-11,22-23H,3-7H2,1-2H3,(H,25,26)","CCCCCCc1cc(cc2c1oc1cc(O)c(cc1c2=O)C(=O)O)S(=O)(=N)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",85811,"sudexanox","58761-87-8","DIGXMFZQXQUVMR-UHFFFAOYSA-N","ABHRUDWLVWPRNU-UHFFFAOYSA-N","InChI=1S/C21H23NO6S/c1-3-4-5-6-7-12-8-13(29(2,22)27)9-16-19(24)15-10-14(21(25)26)17(23)11-18(15)28-20(12)16/h8-11,22-23H,3-7H2,1-2H3,(H,25,26)","CCCCCCc1cc(cc2c1oc1cc(O)c(cc1c2=O)C(=O)O)S(=O)(=N)C","ABHRUDWLVWPRNU-UHFFFAOYSA-N","InChI=1S/C21H23NO6S/c1-3-4-5-6-7-12-8-13(29(2,22)27)9-16-19(24)15-10-14(21(25)26)17(23)11-18(15)28-20(12)16/h8-11,22-23H,3-7H2,1-2H3,(H,25,26)","CCCCCCc1cc(cc2c1oc1cc(O)c(cc1c2=O)C(=O)O)S(=O)(=N)C","C21H23N1O6S1",6.904,0,417.124608196,418.131884648,440.113829276,435.158433754,416.117331744,476.138461112]
["BTM611",null,null,"ABHRZPSIAKRGRW-KGOBFNOCSA-N","InChI=1S/C31H23N5O9S/c1-15(37)32-19-7-4-17-12-26(46(42,43)44)27(28(39)22(17)13-19)36-33-18-5-2-16(3-6-18)21-9-10-24(30-29(21)45-30)35-34-20-8-11-25(38)23(14-20)31(40)41/h2-14,20,27,29-30H,1H3,(H,32,37)(H,40,41)(H,42,43,44)/b35-34+,36-33?","CC(=Nc1ccc2c(c1)C(=O)C(C(=C2)S(=O)(=O)O)N=Nc1ccc(cc1)C1=CC=C(C2C1O2)/N=N/C1C=CC(=O)C(=C1)C(=O)O)O","BTMR1028","Epoxidation of arene","CYP2C9;CYP3A4",96436,"Disodium 5-[[4'-[[7-(acetylamino)-1-hydroxy-3-sulphonato-2-naphthyl]azo][1,1'-biphenyl]-4-yl]azo]salicylate","6459-86-5","VXAZVWZKMYDXEB-UHFFFAOYSA-N","ABHRZPSIAKRGRW-KGOBFNOCSA-N","InChI=1S/C31H23N5O9S/c1-15(37)32-19-7-4-17-12-26(46(42,43)44)27(28(39)22(17)13-19)36-33-18-5-2-16(3-6-18)21-9-10-24(30-29(21)45-30)35-34-20-8-11-25(38)23(14-20)31(40)41/h2-14,20,27,29-30H,1H3,(H,32,37)(H,40,41)(H,42,43,44)/b35-34+,36-33?","CC(=Nc1ccc2c(c1)C(=O)C(C(=C2)S(=O)(=O)O)N=Nc1ccc(cc1)C1=CC=C(C2C1O2)/N=N/C1C=CC(=O)C(=C1)C(=O)O)O","ABHRZPSIAKRGRW-UHFFFAOYSA-N","InChI=1S/C31H23N5O9S/c1-15(37)32-19-7-4-17-12-26(46(42,43)44)27(28(39)22(17)13-19)36-33-18-5-2-16(3-6-18)21-9-10-24(30-29(21)45-30)35-34-20-8-11-25(38)23(14-20)31(40)41/h2-14,20,27,29-30H,1H3,(H,32,37)(H,40,41)(H,42,43,44)","CC(=Nc1ccc2c(c1)C(=O)C(C(=C2)S(=O)(=O)O)N=Nc1ccc(cc1)C1=CC=C(C2C1O2)N=NC1C=CC(=O)C(=C1)C(=O)O)O","C31H23N5O9S1",2.73599999999999,0,641.121648096,642.128924548,664.110869176,659.155473654,640.114371644,700.135501012]
["BTM612",null,null,"ABHUOLLDROAYHH-UHFFFAOYSA-N","InChI=1S/C9H8N2O/c1-6-5-10-8-3-2-7(12)4-9(8)11-6/h2-5,12H,1H3","Oc1ccc2c(c1)nc(cn2)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C19;CYP2D6;CYP2E1;CYP3A4",96878,"Methylquinoxaline","64828-56-4","ALHUXMDEZNLFTA-UHFFFAOYSA-N","ABHUOLLDROAYHH-UHFFFAOYSA-N","InChI=1S/C9H8N2O/c1-6-5-10-8-3-2-7(12)4-9(8)11-6/h2-5,12H,1H3","Oc1ccc2c(c1)nc(cn2)C","ABHUOLLDROAYHH-UHFFFAOYSA-N","InChI=1S/C9H8N2O/c1-6-5-10-8-3-2-7(12)4-9(8)11-6/h2-5,12H,1H3","Oc1ccc2c(c1)nc(cn2)C","C9H8N2O1",0.871,0,160.063662896,161.070939348,183.052883976,178.097488454,159.056386444,219.077515812]
["BTM613",null,null,"ABHWBNSTGSCSJU-UHFFFAOYSA-N","InChI=1S/C15H32O8SSi/c1-17-6-8-19-10-12-22-25(15-3-14-24,21-5-4-16)23-13-11-20-9-7-18-2/h4,24H,3,5-15H2,1-2H3","SCCC[Si](OCCOCCOC)(OCCOCCOC)OCC=O","BTMR1129","O-Dealkylation of dialkylether","CYP3A4",130372,"9,9-Bis(2-(2-methoxyethoxy)ethoxy)-2,5,8-trioxa-9-siladodecan-12-thiol","87994-63-6","RRBCERZNBADYMC-UHFFFAOYSA-N","ABHWBNSTGSCSJU-UHFFFAOYSA-N","InChI=1S/C15H32O8SSi/c1-17-6-8-19-10-12-22-25(15-3-14-24,21-5-4-16)23-13-11-20-9-7-18-2/h4,24H,3,5-15H2,1-2H3","SCCC[Si](OCCOCCOC)(OCCOCCOC)OCC=O","ABHWBNSTGSCSJU-UHFFFAOYSA-N","InChI=1S/C15H32O8SSi/c1-17-6-8-19-10-12-22-25(15-3-14-24,21-5-4-16)23-13-11-20-9-7-18-2/h4,24H,3,5-15H2,1-2H3","SCCC[Si](OCCOCCOC)(OCCOCCOC)OCC=O","C15H32O8S1Si1",0.685,0,400.158715204,401.165991656,423.147936284,418.192540762,399.151438752,459.17256812]
["BTM614",null,null,"ABIBHVBLYMOETC-UHFFFAOYSA-N","InChI=1S/C23H33N3O7S/c1-7-25(8-2)15(27)12-33-22(30)18-23(3,4)34-21-17(20(29)26(18)21)24-19(28)16-13(31-5)10-9-11-14(16)32-6/h9-11,15,17-18,21,27H,7-8,12H2,1-6H3,(H,24,28)","CCN(C(COC(=O)C1N2C(=O)C(C2SC1(C)C)N=C(c1c(OC)cccc1OC)O)O)CC","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2C19;CYP2D6",82070,"Tameticillin","56211-43-9","HBOSVRMWGCNXAB-UHFFFAOYSA-N","ABIBHVBLYMOETC-UHFFFAOYSA-N","InChI=1S/C23H33N3O7S/c1-7-25(8-2)15(27)12-33-22(30)18-23(3,4)34-21-17(20(29)26(18)21)24-19(28)16-13(31-5)10-9-11-14(16)32-6/h9-11,15,17-18,21,27H,7-8,12H2,1-6H3,(H,24,28)","CCN(C(COC(=O)C1N2C(=O)C(C2SC1(C)C)N=C(c1c(OC)cccc1OC)O)O)CC","ABIBHVBLYMOETC-UHFFFAOYSA-N","InChI=1S/C23H33N3O7S/c1-7-25(8-2)15(27)12-33-22(30)18-23(3,4)34-21-17(20(29)26(18)21)24-19(28)16-13(31-5)10-9-11-14(16)32-6/h9-11,15,17-18,21,27H,7-8,12H2,1-6H3,(H,24,28)","CCN(C(COC(=O)C1N2C(=O)C(C2SC1(C)C)N=C(c1c(OC)cccc1OC)O)O)CC","C23H33N3O7S1",1.746,0,495.203921156,496.211197608,518.193142236,513.237746714,494.196644704,554.217774072]
["BTM615",null,null,"ABIBTNQUGQMYRB-UHFFFAOYSA-N","InChI=1S/C13H13NO2/c1-13(15,11-5-3-2-4-6-11)12-7-9-14(16)10-8-12/h2-10,15H,1H3","O=n1ccc(cc1)C(c1ccccc1)(O)C","BTMR0096","Pyridine N-oxidation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",33332,"[Name confidential or not available]","19490-94-9","NUTBZVHSUMWDCM-UHFFFAOYSA-N","ABIBTNQUGQMYRB-UHFFFAOYSA-N","InChI=1S/C13H13NO2/c1-13(15,11-5-3-2-4-6-11)12-7-9-14(16)10-8-12/h2-10,15H,1H3","O=n1ccc(cc1)C(c1ccccc1)(O)C","ABIBTNQUGQMYRB-UHFFFAOYSA-N","InChI=1S/C13H13NO2/c1-13(15,11-5-3-2-4-6-11)12-7-9-14(16)10-8-12/h2-10,15H,1H3","O=n1ccc(cc1)C(c1ccccc1)(O)C","C13H13N1O2",3.023,0,215.094628666,216.101905118,238.083849746,233.128454224,214.087352214,274.108481581999]
["BTM616",null,null,"ABIFHZJRGNMNRE-UHFFFAOYSA-N","InChI=1S/C27H35NO5/c1-17(7-6-10-19-8-4-3-5-9-19)32-21-14-24-27(25(15-21)33-26(31)16-29)23-13-20(30)11-12-22(23)18(2)28-24/h3-5,8-9,14-15,17-18,20,22-23,28-30H,6-7,10-13,16H2,1-2H3","OCC(=O)Oc1cc(OC(CCCc2ccccc2)C)cc2c1C1CC(O)CCC1C(N2)C","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP2C8;CYP2C9;CYP2D6;CYP3A4","110039;97952","1,9-Phenanthridinediol, 5,6,6a,7,8,9,10,10a-octa;NANTRADOL","71048-87-8;65511-41-3","FFVXQGMUHIJQAO-UHFFFAOYSA-N","ABIFHZJRGNMNRE-UHFFFAOYSA-N","InChI=1S/C27H35NO5/c1-17(7-6-10-19-8-4-3-5-9-19)32-21-14-24-27(25(15-21)33-26(31)16-29)23-13-20(30)11-12-22(23)18(2)28-24/h3-5,8-9,14-15,17-18,20,22-23,28-30H,6-7,10-13,16H2,1-2H3","OCC(=O)Oc1cc(OC(CCCc2ccccc2)C)cc2c1C1CC(O)CCC1C(N2)C","ABIFHZJRGNMNRE-UHFFFAOYSA-N","InChI=1S/C27H35NO5/c1-17(7-6-10-19-8-4-3-5-9-19)32-21-14-24-27(25(15-21)33-26(31)16-29)23-13-20(30)11-12-22(23)18(2)28-24/h3-5,8-9,14-15,17-18,20,22-23,28-30H,6-7,10-13,16H2,1-2H3","OCC(=O)Oc1cc(OC(CCCc2ccccc2)C)cc2c1C1CC(O)CCC1C(N2)C","C27H35N1O5",4.186,0,453.25152323,454.258799682,476.24074431,471.285348788,452.244246778,512.265376146]
["BTM617",null,null,"ABILUYYYSZSTQR-UHFFFAOYSA-N","InChI=1S/C6H7NO8S2/c8-6-4(7-9)1-3(16(10,11)12)2-5(6)17(13,14)15/h1-2,7-9H,(H,10,11,12)(H,13,14,15)","ONc1cc(cc(c1O)S(=O)(=O)O)S(=O)(=O)O","BTMR1103;BTMR0042","N-Hydroxylation of aniline to hydroxylamine;N-Hydroxylation of primary arylamine","CYP2C8;CYP2C9;CYP3A4;CYP2C19",9901,"5-Amino-4-hydroxybenzene-1,3-disulphonic acid","120-98-9","HTYRTGGIOAMLRR-UHFFFAOYSA-N","ABILUYYYSZSTQR-UHFFFAOYSA-N","InChI=1S/C6H7NO8S2/c8-6-4(7-9)1-3(16(10,11)12)2-5(6)17(13,14)15/h1-2,7-9H,(H,10,11,12)(H,13,14,15)","ONc1cc(cc(c1O)S(=O)(=O)O)S(=O)(=O)O","ABILUYYYSZSTQR-UHFFFAOYSA-N","InChI=1S/C6H7NO8S2/c8-6-4(7-9)1-3(16(10,11)12)2-5(6)17(13,14)15/h1-2,7-9H,(H,10,11,12)(H,13,14,15)","ONc1cc(cc(c1O)S(=O)(=O)O)S(=O)(=O)O","C6H7N1O8S2",0.263,0,284.961307654,285.968584106,307.950528734,302.995133212,283.954031202,343.975160569999]
["BTM618",null,null,"ABIMUUPTFDUBLV-UHFFFAOYSA-N","InChI=1S/C20H36N2O8/c1-15(29-17(3)23)19(25)27-13-11-21(5,6)9-10-22(7,8)12-14-28-20(26)16(2)30-18(4)24/h16H,1,9-14H2,2-8H3/q+2","CC(=O)OC(C(=O)OCC[N+](CC[N+](CCOC(=O)C(=C)OC(=O)C)(C)C)(C)C)C","BTMR1190","Terminal desaturation","CYP3A4",80311,"TM 723","55077-30-0","HINKDUNMQBHSRV-UHFFFAOYSA-N","ABIMUUPTFDUBLV-UHFFFAOYSA-N","InChI=1S/C20H36N2O8/c1-15(29-17(3)23)19(25)27-13-11-21(5,6)9-10-22(7,8)12-14-28-20(26)16(2)30-18(4)24/h16H,1,9-14H2,2-8H3/q+2","CC(=O)OC(C(=O)OCC[N+](CC[N+](CCOC(=O)C(=C)OC(=O)C)(C)C)(C)C)C","ABIMUUPTFDUBLV-UHFFFAOYSA-N","InChI=1S/C20H36N2O8/c1-15(29-17(3)23)19(25)27-13-11-21(5,6)9-10-22(7,8)12-14-28-20(26)16(2)30-18(4)24/h16H,1,9-14H2,2-8H3/q+2","CC(=O)OC(C(=O)OCC[N+](CC[N+](CCOC(=O)C(=C)OC(=O)C)(C)C)(C)C)C","C20H36N2O8",0.226999999999999,2,432.247166132,433.254442584,455.236387212,450.28099169,431.23988968,491.261019048]
["BTM619","2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethanol",null,"ABIPLWRKMDPWKQ-UHFFFAOYSA-N","InChI=1S/C10H17N3O/c1-3-4-9-12-8(2)7-10(13-9)11-5-6-14/h7,14H,3-6H2,1-2H3,(H,11,12,13)","CCCc1nc(C)cc(=NCCO)[nH]1","BTMR1145;BTMR1142","N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine","CYP2B6;CYP2D6;CYP3A4",38033,"2,2'-(6-Methyl-2-propylpyrimidin-4-yl)iminodiethanol","22177-56-6","CQDORQXCAOMVBU-UHFFFAOYSA-N","ABIPLWRKMDPWKQ-UHFFFAOYSA-N","InChI=1S/C10H17N3O/c1-3-4-9-12-8(2)7-10(13-9)11-5-6-14/h7,14H,3-6H2,1-2H3,(H,11,12,13)","CCCc1nc(C)cc(=NCCO)[nH]1","ABIPLWRKMDPWKQ-UHFFFAOYSA-N","InChI=1S/C10H17N3O/c1-3-4-9-12-8(2)7-10(13-9)11-5-6-14/h7,14H,3-6H2,1-2H3,(H,11,12,13)","CCCc1nc(C)cc(=NCCO)[nH]1","C10H17N3O1",1.36699999999999,0,195.137162194,196.144438646,218.126383274,213.170987752,194.129885742,254.151015109999]
["BTM620","2-(4-chlorophenyl)-2-hydroxypropanenitrile",null,"ABIQRQZJDCTQFL-UHFFFAOYSA-N","InChI=1S/C9H8ClNO/c1-9(12,6-11)7-2-4-8(10)5-3-7/h2-5,12H,1H3","N#CC(c1ccc(cc1)Cl)(O)C","BTMR1076;BTMR1077;BTMR1075","Hydroxylation of penultimate aliphatic carbon adjacent to aromatic carbon;Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Hydroxylation of penultimate aliphatic tertiary carbon","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2A6;CYP2B6",37320,"2-(4-chlorophenyl)propiononitrile","2184-88-5","GIZHRKQXPROIGC-UHFFFAOYSA-N","ABIQRQZJDCTQFL-UHFFFAOYSA-N","InChI=1S/C9H8ClNO/c1-9(12,6-11)7-2-4-8(10)5-3-7/h2-5,12H,1H3","N#CC(c1ccc(cc1)Cl)(O)C","ABIQRQZJDCTQFL-UHFFFAOYSA-N","InChI=1S/C9H8ClNO/c1-9(12,6-11)7-2-4-8(10)5-3-7/h2-5,12H,1H3","N#CC(c1ccc(cc1)Cl)(O)C","C9H8Cl1N1O1",1.705,0,181.029441596,182.036718048,204.018662676,199.063267154,180.022165144,240.043294512]
["BTM621",null,null,"ABIRDGLFHPZTSF-UHFFFAOYSA-N","InChI=1S/C15H13NO4/c1-8-3-4-10(5-9(8)2)14(17)12-6-11(16(18)19)7-13-15(12)20-13/h3-7,13,15H,1-2H3","O=N(=O)C1=CC2OC2C(=C1)C(=O)c1ccc(c(c1)C)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",66471,"3,4-dimethyl-3'-nitrobenzophenone","42187-33-7","NBDNYHATMBDUEB-UHFFFAOYSA-N","ABIRDGLFHPZTSF-UHFFFAOYSA-N","InChI=1S/C15H13NO4/c1-8-3-4-10(5-9(8)2)14(17)12-6-11(16(18)19)7-13-15(12)20-13/h3-7,13,15H,1-2H3","[O-][N+](=O)C1=CC2OC2C(=C1)C(=O)c1ccc(c(c1)C)C","ABIRDGLFHPZTSF-UHFFFAOYSA-N","InChI=1S/C15H13NO4/c1-8-3-4-10(5-9(8)2)14(17)12-6-11(16(18)19)7-13-15(12)20-13/h3-7,13,15H,1-2H3","[O-][N+](=O)C1=CC2OC2C(=C1)C(=O)c1ccc(c(c1)C)C","C15H13N1O4",2.948,0,271.084457906,272.091734358,294.073678986,289.118283464,270.077181454,330.098310822]
["BTM622",null,null,"ABISAMJGVLLRTF-UHFFFAOYSA-N","InChI=1S/C34H37Cl3N4O5/c1-7-33(3,4)22-15-23(34(5,6)8-2)27(16-26(22)42)46-18-29(43)38-21-11-9-10-19(12-21)32(45)39-28-17-30(44)41(40-28)31-24(36)13-20(35)14-25(31)37/h9-16,42H,7-8,17-18H2,1-6H3,(H,38,43)(H,39,40,45)","CCC(c1cc(c(cc1OCC(=Nc1cccc(c1)C(=O)N=C1CC(=O)N(N1)c1c(Cl)cc(cc1Cl)Cl)O)O)C(CC)(C)C)(C)C","BTMR1045;BTMR1047","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon para to electron donating group","CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",52792,"3-({[2,4-Bis(2-methylbutan-2-yl)phenoxy]acetyl}amino)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzamide","31188-91-7","QDIMMGOJTIUSOA-UHFFFAOYSA-N","ABISAMJGVLLRTF-UHFFFAOYSA-N","InChI=1S/C34H37Cl3N4O5/c1-7-33(3,4)22-15-23(34(5,6)8-2)27(16-26(22)42)46-18-29(43)38-21-11-9-10-19(12-21)32(45)39-28-17-30(44)41(40-28)31-24(36)13-20(35)14-25(31)37/h9-16,42H,7-8,17-18H2,1-6H3,(H,38,43)(H,39,40,45)","CCC(c1cc(c(cc1OCC(=Nc1cccc(c1)C(=O)N=C1CC(=O)N(N1)c1c(Cl)cc(cc1Cl)Cl)O)O)C(CC)(C)C)(C)C","ABISAMJGVLLRTF-UHFFFAOYSA-N","InChI=1S/C34H37Cl3N4O5/c1-7-33(3,4)22-15-23(34(5,6)8-2)27(16-26(22)42)46-18-29(43)38-21-11-9-10-19(12-21)32(45)39-28-17-30(44)41(40-28)31-24(36)13-20(35)14-25(31)37/h9-16,42H,7-8,17-18H2,1-6H3,(H,38,43)(H,39,40,45)","CCC(c1cc(c(cc1OCC(=Nc1cccc(c1)C(=O)N=C1CC(=O)N(N1)c1c(Cl)cc(cc1Cl)Cl)O)O)C(CC)(C)C)(C)C","C34H37Cl3N4O5",10.181,0,686.182953454,687.190229906,709.172174534,704.216779012,685.175677002,745.19680637]
["BTM623",null,null,"ABISWFVUUAOTOZ-UHFFFAOYSA-N","InChI=1S/C19H32N4O3S/c1-13-18-14(12-27(13)26)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h13-16,18H,3-12H2,1-2H3,(H,20,25)","CN1CCN(CC1)CC(=O)N1C2CCCCC2N=C(C2C1C(C)S(=O)C2)O","BTMR0057","S-Oxidation of dialkylthioether to sulfoxide","CYP2D6;CYP3A4",121005,"telenzepine","80880-90-6","VSWPGAIWKHPTKX-UHFFFAOYSA-N","ABISWFVUUAOTOZ-UHFFFAOYSA-N","InChI=1S/C19H32N4O3S/c1-13-18-14(12-27(13)26)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h13-16,18H,3-12H2,1-2H3,(H,20,25)","CN1CCN(CC1)CC(=O)N1C2CCCCC2N=C(C2C1C(C)S(=O)C2)O","ABISWFVUUAOTOZ-UHFFFAOYSA-N","InChI=1S/C19H32N4O3S/c1-13-18-14(12-27(13)26)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h13-16,18H,3-12H2,1-2H3,(H,20,25)","CN1CCN(CC1)CC(=O)N1C2CCCCC2N=C(C2C1C(C)S(=O)C2)O","C19H32N4O3S1",-1.144,0,396.219511654,397.226788106,419.208732734,414.253337212,395.212235202,455.233364569999]
["BTM624",null,null,"ABIUMABVQBUJSQ-CEUNXORHSA-N","InChI=1S/C32H32N2O13/c1-17-6-18(7-20(30(17)44)10-33(12-25(36)37)13-26(38)39)29(23-4-2-3-5-24(23)32(46)47)19-8-21(31(45)22(9-19)16-35)11-34(14-27(40)41)15-28(42)43/h2-9,35,44H,10-16H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,46,47)/b29-19-","OCC1=C/C(=C(\\c2ccccc2C(=O)O)/c2cc(C)c(c(c2)CN(CC(=O)O)CC(=O)O)O)/C=C(C1=O)CN(CC(=O)O)CC(=O)O","BTMR0054;BTMR0071","Hydroxylation of methyl carbon adjacent to aliphatic ring;Allylic hydroxylation","CYP2C8;CYP3A4",140823,"Disodium dihydrogen N,N'-[(3-oxo-(3H)-isobenzofuran-1-ylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxylatomethyl)glycinate]","94442-10-1","JUNKSPGLLUIKQE-UHFFFAOYSA-N","ABIUMABVQBUJSQ-CEUNXORHSA-N","InChI=1S/C32H32N2O13/c1-17-6-18(7-20(30(17)44)10-33(12-25(36)37)13-26(38)39)29(23-4-2-3-5-24(23)32(46)47)19-8-21(31(45)22(9-19)16-35)11-34(14-27(40)41)15-28(42)43/h2-9,35,44H,10-16H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,46,47)/b29-19-","OCC1=C/C(=C(\\c2ccccc2C(=O)O)/c2cc(C)c(c(c2)CN(CC(=O)O)CC(=O)O)O)/C=C(C1=O)CN(CC(=O)O)CC(=O)O","ABIUMABVQBUJSQ-UHFFFAOYSA-N","InChI=1S/C32H32N2O13/c1-17-6-18(7-20(30(17)44)10-33(12-25(36)37)13-26(38)39)29(23-4-2-3-5-24(23)32(46)47)19-8-21(31(45)22(9-19)16-35)11-34(14-27(40)41)15-28(42)43/h2-9,35,44H,10-16H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,46,47)","OCC1=CC(=C(c2ccccc2C(=O)O)c2cc(C)c(c(c2)CN(CC(=O)O)CC(=O)O)O)C=C(C1=O)CN(CC(=O)O)CC(=O)O","C32H32N2O13",0.561,0,652.190439104,653.197715556,675.179660184,670.224264662,651.183162652,711.20429202]
["BTM625",null,null,"ABIUOLWBPVTOQA-UHFFFAOYSA-N","InChI=1S/C16H16Cl2O3/c1-20-13-7-3-11(4-8-13)16(19,15(17)18)12-5-9-14(21-2)10-6-12/h3-10,15,19H,1-2H3","COc1ccc(cc1)C(c1ccc(cc1)OC)(C(Cl)Cl)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",113818,"1,1-(2,2-dichloroethylidene)bis(4-methoxybenzene)","7388-31-0","RBEICLNUPBZRMH-UHFFFAOYSA-N","ABIUOLWBPVTOQA-UHFFFAOYSA-N","InChI=1S/C16H16Cl2O3/c1-20-13-7-3-11(4-8-13)16(19,15(17)18)12-5-9-14(21-2)10-6-12/h3-10,15,19H,1-2H3","COc1ccc(cc1)C(c1ccc(cc1)OC)(C(Cl)Cl)O","ABIUOLWBPVTOQA-UHFFFAOYSA-N","InChI=1S/C16H16Cl2O3/c1-20-13-7-3-11(4-8-13)16(19,15(17)18)12-5-9-14(21-2)10-6-12/h3-10,15,19H,1-2H3","COc1ccc(cc1)C(c1ccc(cc1)OC)(C(Cl)Cl)O","C16H16Cl2O3",3.89,0,326.047649792,327.054926244,349.036870872,344.08147535,325.04037334,385.061502708]
["BTM626",null,null,"ABIUXGGZVMTVTP-UHFFFAOYSA-N","InChI=1S/C31H36N2O7S/c1-14-12-19(32-26-20(41(37,38)39)13-15(2)29-30(26)40-29)22-23-21(17-10-6-7-11-18(17)28(22)35)24(31(36)33-25(14)23)27(34)16-8-4-3-5-9-16/h3-5,8-9,13-14,17-19,21-25,29-30,32H,6-7,10-12H2,1-2H3,(H,33,36)(H,37,38,39)","CC1CC(NC2=C(C=C(C3C2O3)C)S(=O)(=O)O)C2C3C1N=C(O)C(C3C1C(C2=O)CCCC1)C(=O)c1ccccc1","BTMR1028","Epoxidation of arene","CYP2C9;CYP3A4",111744,"Sodium 4-[(1-benzoyl-2,7-dihydro-4-methyl-2,7-dioxo-3H-dibenz[f,ij]isoquinolin-6-yl)amino]toluene-3-sulphonate","72152-48-8","JKFDMOCWQSAHGZ-UHFFFAOYSA-N","ZKDYJOLBEJLWNG-HMZBKAONSA-N","InChI=1S/C31H36N2O7S/c1-14-12-19(32-26-20(41(37,38)39)13-15(2)29-30(26)40-29)22-23-21(17-10-6-7-11-18(17)28(22)35)24(31(36)33-25(14)23)27(34)16-8-4-3-5-9-16/h3-5,8-9,13-14,17-25,29-30H,6-7,10-12H2,1-2H3,(H,33,36)(H,37,38,39)/b32-26+","CC1CC(/N=C\\2/C3OC3C(=CC2S(=O)(=O)O)C)C2C3C1N=C(O)C(C3C1C(C2=O)CCCC1)C(=O)c1ccccc1","ZKDYJOLBEJLWNG-UHFFFAOYSA-N","InChI=1S/C31H36N2O7S/c1-14-12-19(32-26-20(41(37,38)39)13-15(2)29-30(26)40-29)22-23-21(17-10-6-7-11-18(17)28(22)35)24(31(36)33-25(14)23)27(34)16-8-4-3-5-9-16/h3-5,8-9,13-14,17-25,29-30H,6-7,10-12H2,1-2H3,(H,33,36)(H,37,38,39)","CC1CC(N=C2C3OC3C(=CC2S(=O)(=O)O)C)C2C3C1N=C(O)C(C3C1C(C2=O)CCCC1)C(=O)c1ccccc1","C31H36N2O7S1",2.08499999999999,0,580.224322242,581.231598694,603.213543322,598.2581478,579.21704579,639.238175158]
["BTM627",null,null,"ABIZSBFFTVDSGY-UHFFFAOYSA-N","InChI=1S/C18H24ClN3O2/c1-6-12-13(19)14(22(5)21-12)17(23)20-9-10-7-8-11(18(2,3)4)16-15(10)24-16/h7-8,15-16H,6,9H2,1-5H3,(H,20,23)","CCc1nn(c(c1Cl)C(=O)NCC1=CC=C(C2C1O2)C(C)(C)C)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",9439,"Tebufenpyrad","119168-77-3","ZZYSLNWGKKDOML-UHFFFAOYSA-N","ABIZSBFFTVDSGY-UHFFFAOYSA-N","InChI=1S/C18H24ClN3O2/c1-6-12-13(19)14(22(5)21-12)17(23)20-9-10-7-8-11(18(2,3)4)16-15(10)24-16/h7-8,15-16H,6,9H2,1-5H3,(H,20,23)","CCc1nn(c(c1Cl)C(=O)NCC1=CC=C(C2C1O2)C(C)(C)C)C","ABIZSBFFTVDSGY-UHFFFAOYSA-N","InChI=1S/C18H24ClN3O2/c1-6-12-13(19)14(22(5)21-12)17(23)20-9-10-7-8-11(18(2,3)4)16-15(10)24-16/h7-8,15-16H,6,9H2,1-5H3,(H,20,23)","CCc1nn(c(c1Cl)C(=O)NCC1=CC=C(C2C1O2)C(C)(C)C)C","C18H24Cl1N3O2",2.248,0,349.155704748,350.1629812,372.144925828,367.189530306,348.148428296,408.169557663999]
["BTM628",null,null,"ABJABPQOBQXWLW-UHFFFAOYSA-N","InChI=1S/C12H4Cl6O/c13-6-3-8(15)11(17)12(18)9(6)5-1-4(19)2-7(14)10(5)16/h1-3,19H","Oc1cc(Cl)c(c(c1)c1c(Cl)cc(c(c1Cl)Cl)Cl)Cl","BTMR1041;BTMR1039","Hydroxylation of aromatic carbon para to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP3A4;CYP2A6;CYP2B6;CYP2C19",90972,"PCB 131","61798-70-7","WDLTVNWWEZJMPF-UHFFFAOYSA-N","ABJABPQOBQXWLW-UHFFFAOYSA-N","InChI=1S/C12H4Cl6O/c13-6-3-8(15)11(17)12(18)9(6)5-1-4(19)2-7(14)10(5)16/h1-3,19H","Oc1cc(Cl)c(c(c1)c1c(Cl)cc(c(c1Cl)Cl)Cl)Cl","ABJABPQOBQXWLW-UHFFFAOYSA-N","InChI=1S/C12H4Cl6O/c13-6-3-8(15)11(17)12(18)9(6)5-1-4(19)2-7(14)10(5)16/h1-3,19H","Oc1cc(Cl)c(c(c1)c1c(Cl)cc(c(c1Cl)Cl)Cl)Cl","C12H4Cl6O1",7.288,0,373.839331008,374.84660746,396.828552088,391.873156566,372.832054556,432.853183923999]
["BTM629",null,null,"ABJCOFKLKZTNJG-UHFFFAOYSA-N","InChI=1S/C24H49N2O2/c1-3-26(21-22-27)20-19-25-24(26)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-23(2)28/h23,27-28H,3-22H2,1-2H3/q+1","OCC[N+]1(CC)CCN=C1CCCCCCCCCCCCCCCC(O)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2D6;CYP3A4",45502,"1-ethyl-2-(heptadecyl)-4,5-dihydro-1-(2-hydroxyethyl)-1H-imidazolium ethyl sulphate","26266-76-2","JQVAIHWXOXBIMN-UHFFFAOYSA-N","ABJCOFKLKZTNJG-UHFFFAOYSA-N","InChI=1S/C24H49N2O2/c1-3-26(21-22-27)20-19-25-24(26)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-23(2)28/h23,27-28H,3-22H2,1-2H3/q+1","OCC[N+]1(CC)CCN=C1CCCCCCCCCCCCCCCC(O)C","ABJCOFKLKZTNJG-UHFFFAOYSA-N","InChI=1S/C24H49N2O2/c1-3-26(21-22-27)20-19-25-24(26)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-23(2)28/h23,27-28H,3-22H2,1-2H3/q+1","OCC[N+]1(CC)CCN=C1CCCCCCCCCCCCCCCC(O)C","C24H49N2O2",6.36799999999999,1,397.379403828,398.38668028,420.368624908,415.413229386,396.372127376,456.393256744]
["BTM630",null,null,"ABJFDCPWSCFPMU-UHFFFAOYSA-N","InChI=1S/C16H25N3O3S/c1-9-6-17-14(11(7-20)15(9)21)8-23-16-18-12-4-3-10(22-2)5-13(12)19-16/h6,10-13,16,18-20H,3-5,7-8H2,1-2H3","COC1CCC2C(C1)NC(N2)SCC1=NC=C(C(=O)C1CO)C","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",3175,"2-{[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]methyl}-3,5-dimethylpyridin-4(1H)-one","103876-98-8","ZVXQRAFKNIHFSA-UHFFFAOYSA-N","ABJFDCPWSCFPMU-UHFFFAOYSA-N","InChI=1S/C16H25N3O3S/c1-9-6-17-14(11(7-20)15(9)21)8-23-16-18-12-4-3-10(22-2)5-13(12)19-16/h6,10-13,16,18-20H,3-5,7-8H2,1-2H3","COC1CCC2C(C1)NC(N2)SCC1=NC=C(C(=O)C1CO)C","ABJFDCPWSCFPMU-UHFFFAOYSA-N","InChI=1S/C16H25N3O3S/c1-9-6-17-14(11(7-20)15(9)21)8-23-16-18-12-4-3-10(22-2)5-13(12)19-16/h6,10-13,16,18-20H,3-5,7-8H2,1-2H3","COC1CCC2C(C1)NC(N2)SCC1=NC=C(C(=O)C1CO)C","C16H25N3O3S1",-0.912,0,339.16166242,340.168938872,362.1508835,357.195487978,338.154385968,398.175515335999]
["BTM631",null,null,"ABJFVXGFTPGDDZ-UHFFFAOYSA-N","InChI=1S/C24H32N4O3S/c29-20-8-5-9-24(20)16-21(30)28(22(31)17-24)11-4-3-10-26-12-14-27(15-13-26)23-18-6-1-2-7-19(18)32-25-23/h1-2,6-7,20,29H,3-5,8-17H2","O=C1CC2(CCCC2O)CC(=O)N1CCCCN1CCN(CC1)c1nsc2c1cccc2","BTMR1067","Hydroxylation of alicyclic secondary carbon","CYP2C9;CYP3A4",130206,"tiospirone","87691-91-6","ZFZPJDFBJFHYIV-UHFFFAOYSA-N","ABJFVXGFTPGDDZ-UHFFFAOYSA-N","InChI=1S/C24H32N4O3S/c29-20-8-5-9-24(20)16-21(30)28(22(31)17-24)11-4-3-10-26-12-14-27(15-13-26)23-18-6-1-2-7-19(18)32-25-23/h1-2,6-7,20,29H,3-5,8-17H2","O=C1CC2(CCCC2O)CC(=O)N1CCCCN1CCN(CC1)c1nsc2c1cccc2","ABJFVXGFTPGDDZ-UHFFFAOYSA-N","InChI=1S/C24H32N4O3S/c29-20-8-5-9-24(20)16-21(30)28(22(31)17-24)11-4-3-10-26-12-14-27(15-13-26)23-18-6-1-2-7-19(18)32-25-23/h1-2,6-7,20,29H,3-5,8-17H2","O=C1CC2(CCCC2O)CC(=O)N1CCCCN1CCN(CC1)c1nsc2c1cccc2","C24H32N4O3S1",2.709,0,456.219511654,457.226788106,479.208732734,474.253337212,455.212235202,515.233364569999]
["BTM632",null,null,"ABJLOJFLSJWLFP-UHFFFAOYSA-N","InChI=1S/C18H18O5/c19-13-3-1-2-10(5-13)4-12-9-22-18(21)15(12)7-11-6-14(20)8-16-17(11)23-16/h1-3,5-6,8,12,15-17,19-20H,4,7,9H2","OC1=CC2C(C(=C1)CC1C(=O)OCC1Cc1cccc(c1)O)O2","BTMR1028","Epoxidation of arene","CYP2C9;CYP2C19;CYP3A4",116556,"Enterolactone","76543-15-2","HVDGDHBAMCBBLR-UHFFFAOYSA-N","BMTJAOXLHDOXBR-UHFFFAOYSA-N","InChI=1S/C18H18O5/c19-13-3-1-2-10(5-13)4-12-9-22-18(21)15(12)7-11-6-14(20)8-16-17(11)23-16/h1-3,5-6,12,15-17,19H,4,7-9H2","O=C1CC2OC2C(=C1)CC1C(=O)OCC1Cc1cccc(c1)O","BMTJAOXLHDOXBR-UHFFFAOYSA-N","InChI=1S/C18H18O5/c19-13-3-1-2-10(5-13)4-12-9-22-18(21)15(12)7-11-6-14(20)8-16-17(11)23-16/h1-3,5-6,12,15-17,19H,4,7-9H2","O=C1CC2OC2C(=C1)CC1C(=O)OCC1Cc1cccc(c1)O","C18H18O5",0.715,0,314.115423676,315.122700128,337.104644756,332.149249234,313.108147224,373.129276592]
["BTM633",null,null,"ABJLOMLWXKEYNJ-UHFFFAOYSA-N","InChI=1S/C16H23NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h4-7,11,13,18H,1,8-10,12H2,2-3H3","C=CCC1(CCN(CC1C)C)c1cccc(c1)O","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",119211,"picenadol","79201-85-7","RTOHPIRUUAKHOZ-UHFFFAOYSA-N","ABJLOMLWXKEYNJ-UHFFFAOYSA-N","InChI=1S/C16H23NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h4-7,11,13,18H,1,8-10,12H2,2-3H3","C=CCC1(CCN(CC1C)C)c1cccc(c1)O","ABJLOMLWXKEYNJ-UHFFFAOYSA-N","InChI=1S/C16H23NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h4-7,11,13,18H,1,8-10,12H2,2-3H3","C=CCC1(CCN(CC1C)C)c1cccc(c1)O","C16H23N1O1",3.382,0,245.177964366,246.185240818,268.167185446,263.211789924,244.170687914,304.191817282]
["BTM634",null,null,"ABJMGSIKRMBJHZ-UHFFFAOYSA-N","InChI=1S/C28H18N2O7/c31-16-8-4-7-15(13-16)28(37)30-18-10-12-20(33)24-22(18)26(35)23-19(32)11-9-17(21(23)25(24)34)29-27(36)14-5-2-1-3-6-14/h1-13,31-33H,(H,29,36)(H,30,37)","Oc1cccc(c1)C(=Nc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)N=C(c1ccccc1)O)O)O","BTMR1033","m-Hydroxylation of monosubstituted benzene","CYP2C9;CYP2C19;CYP3A4",94815,"Benzamide, N,N'-(9,10-dihydro-4,8-dihydroxy-9,10-dioxo-1,5-anthracenediyl)bis-","6370-58-7","ZEHGHSSPZHUYPZ-UHFFFAOYSA-N","ABJMGSIKRMBJHZ-UHFFFAOYSA-N","InChI=1S/C28H18N2O7/c31-16-8-4-7-15(13-16)28(37)30-18-10-12-20(33)24-22(18)26(35)23-19(32)11-9-17(21(23)25(24)34)29-27(36)14-5-2-1-3-6-14/h1-13,31-33H,(H,29,36)(H,30,37)","Oc1cccc(c1)C(=Nc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)N=C(c1ccccc1)O)O)O","ABJMGSIKRMBJHZ-UHFFFAOYSA-N","InChI=1S/C28H18N2O7/c31-16-8-4-7-15(13-16)28(37)30-18-10-12-20(33)24-22(18)26(35)23-19(32)11-9-17(21(23)25(24)34)29-27(36)14-5-2-1-3-6-14/h1-13,31-33H,(H,29,36)(H,30,37)","Oc1cccc(c1)C(=Nc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)N=C(c1ccccc1)O)O)O","C28H18N2O7",4.436,0,494.111400936,495.118677388,517.100622016,512.145226494,493.104124484,553.125253852]
["BTM635",null,null,"ABJMJXUBVWBTRP-UHFFFAOYSA-N","InChI=1S/C16H14O4/c1-19-14-9-5-6-10-15(14)20-16(18)13(17)11-12-7-3-2-4-8-12/h2-11,17H,1H3","COc1ccccc1OC(=O)C(=Cc1ccccc1)O","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP1A2;CYP3A4",76673,"2-methoxyphenyl cinnamate","531-40-8","SYKAZDSPTNFPJX-UHFFFAOYSA-N","GYLUSKGDAMCYQN-UHFFFAOYSA-N","InChI=1S/C16H14O4/c1-19-14-9-5-6-10-15(14)20-16(18)13(17)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3","COc1ccccc1OC(=O)C(=O)Cc1ccccc1","GYLUSKGDAMCYQN-UHFFFAOYSA-N","InChI=1S/C16H14O4/c1-19-14-9-5-6-10-15(14)20-16(18)13(17)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3","COc1ccccc1OC(=O)C(=O)Cc1ccccc1","C16H14O4",2.637,0,270.089208928,271.09648538,293.078430008,288.123034486,269.081932476,329.103061843999]
["BTM636",null,null,"ABJNIFFLOFUPFT-UHFFFAOYSA-N","InChI=1S/C19H20N2O8/c1-8(22)7-28-19(24)14-10(3)20-9(2)13(18(23)27-4)16(14)15-11(21(25)26)5-6-12-17(15)29-12/h5-6,12-13,16-17H,7H2,1-4H3","COC(=O)C1C(=NC(=C(C1C1=C(C=CC2C1O2)N(=O)=O)C(=O)OCC(=O)C)C)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C19;CYP3A4",129632,"aranidipine","86780-90-7","SFNSAGXFTUBWBC-UHFFFAOYSA-N","ABJNIFFLOFUPFT-UHFFFAOYSA-N","InChI=1S/C19H20N2O8/c1-8(22)7-28-19(24)14-10(3)20-9(2)13(18(23)27-4)16(14)15-11(21(25)26)5-6-12-17(15)29-12/h5-6,12-13,16-17H,7H2,1-4H3","COC(=O)C1C(=NC(=C(C1C1=C(C=CC2C1O2)[N+](=O)[O-])C(=O)OCC(=O)C)C)C","ABJNIFFLOFUPFT-UHFFFAOYSA-N","InChI=1S/C19H20N2O8/c1-8(22)7-28-19(24)14-10(3)20-9(2)13(18(23)27-4)16(14)15-11(21(25)26)5-6-12-17(15)29-12/h5-6,12-13,16-17H,7H2,1-4H3","COC(=O)C1C(=NC(=C(C1C1=C(C=CC2C1O2)[N+](=O)[O-])C(=O)OCC(=O)C)C)C","C19H20N2O8",-0.589,0,404.12196562,405.129242072,427.1111867,422.155791178,403.114689168,463.135818536]
["BTM637",null,null,"ABJSXXCPMHRSGJ-UHFFFAOYSA-N","InChI=1S/C4HCl3F8OSi/c5-17(6,7)4(14,15)2(10,11)1(8,9)3(12,13)16/h16H","FC(C(C([Si](Cl)(Cl)Cl)(F)F)(F)F)(C(F)(F)O)F","BTMR1079","Hydroxylation of carbon adjacent to halogen","CYP2E1",61016,"Silane, trichloro(1,1,2,2,3,3,4,4-octafluorobutyl)- (TSCA, NDSL, ENCS)","375-63-3","MYZMPPUVPXNBEL-UHFFFAOYSA-N","ABJSXXCPMHRSGJ-UHFFFAOYSA-N","InChI=1S/C4HCl3F8OSi/c5-17(6,7)4(14,15)2(10,11)1(8,9)3(12,13)16/h16H","FC(C(C([Si](Cl)(Cl)Cl)(F)F)(F)F)(C(F)(F)O)F","ABJSXXCPMHRSGJ-UHFFFAOYSA-N","InChI=1S/C4HCl3F8OSi/c5-17(6,7)4(14,15)2(10,11)1(8,9)3(12,13)16/h16H","FC(C(C([Si](Cl)(Cl)Cl)(F)F)(F)F)(C(F)(F)O)F","C4H1Cl3F8O1Si1",4.694,0,349.873449872,350.880726324,372.862670952,367.90727543,348.86617342,408.887302787999]
["BTM638","2-(1-hydroxyethyl)-3-methoxyphenol",null,"ABJUVGBAQJOYBE-UHFFFAOYSA-N","InChI=1S/C9H12O3/c1-6(10)9-7(11)4-3-5-8(9)12-2/h3-6,10-11H,1-2H3","COc1cccc(c1C(O)C)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6",16744,"2-methoxy-alpha-methylbenzyl alcohol","13513-82-1","DHHGVIOVURMJEA-UHFFFAOYSA-N","ABJUVGBAQJOYBE-UHFFFAOYSA-N","InChI=1S/C9H12O3/c1-6(10)9-7(11)4-3-5-8(9)12-2/h3-6,10-11H,1-2H3","COc1cccc(c1C(O)C)O","ABJUVGBAQJOYBE-UHFFFAOYSA-N","InChI=1S/C9H12O3/c1-6(10)9-7(11)4-3-5-8(9)12-2/h3-6,10-11H,1-2H3","COc1cccc(c1C(O)C)O","C9H12O3",1.675,0,168.078644244,169.085920696,191.067865324,186.112469802,167.071367792,227.09249716]
["BTM639",null,null,"ABJWVSOUZQFIGP-UHFFFAOYSA-N","InChI=1S/C26H36N2O4/c1-16(2)28-15-18-13-26(30)22(21-6-5-7-23(28)24(18)21)12-17(14-27(26)3)25(29)32-20-10-8-19(31-4)9-11-20/h5-7,15-17,19-20,22,30H,8-14H2,1-4H3","COC1CCC(CC1)OC(=O)C1CN(C)C2(C(C1)c1cccc3c1c(C2)cn3C(C)C)O","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2C19;CYP2D6",5616,"Sergolexole","108674-86-8","RJBJIKXTJIZONR-UHFFFAOYSA-N","ABJWVSOUZQFIGP-UHFFFAOYSA-N","InChI=1S/C26H36N2O4/c1-16(2)28-15-18-13-26(30)22(21-6-5-7-23(28)24(18)21)12-17(14-27(26)3)25(29)32-20-10-8-19(31-4)9-11-20/h5-7,15-17,19-20,22,30H,8-14H2,1-4H3","COC1CCC(CC1)OC(=O)C1CN(C)C2(C(C1)c1cccc3c1c(C2)cn3C(C)C)O","ABJWVSOUZQFIGP-UHFFFAOYSA-N","InChI=1S/C26H36N2O4/c1-16(2)28-15-18-13-26(30)22(21-6-5-7-23(28)24(18)21)12-17(14-27(26)3)25(29)32-20-10-8-19(31-4)9-11-20/h5-7,15-17,19-20,22,30H,8-14H2,1-4H3","COC1CCC(CC1)OC(=O)C1CN(C)C2(C(C1)c1cccc3c1c(C2)cn3C(C)C)O","C26H36N2O4",3.632,0,440.267507652,441.274784104,463.256728732,458.30133321,439.2602312,499.281360568]
["BTM640",null,null,"ABJXVQFQKFSUCB-ISLYRVAYSA-N","InChI=1S/C14H9Br2N3O3/c1-8(20)9-2-4-10(5-3-9)17-18-14-12(15)6-11(19(21)22)7-13(14)16/h2-7H,1H3/b18-17+","CC(=O)c1ccc(cc1)/N=N/c1c(Br)cc(cc1Br)N(=O)=O","BTMR1140","N-Dealkylation of acyclic secondary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",123954,"[2-[[4-[(2,6-dibromo-4-nitrophenyl)azo]phenyl]ethylamino]ethyl]trimethylammonium hydrogen sulphate","83969-16-8","LPQMXWRWEDDWIE-UHFFFAOYSA-N","ABJXVQFQKFSUCB-ISLYRVAYSA-N","InChI=1S/C14H9Br2N3O3/c1-8(20)9-2-4-10(5-3-9)17-18-14-12(15)6-11(19(21)22)7-13(14)16/h2-7H,1H3/b18-17+","CC(=O)c1ccc(cc1)/N=N/c1c(Br)cc(cc1Br)[N+](=O)[O-]","ABJXVQFQKFSUCB-UHFFFAOYSA-N","InChI=1S/C14H9Br2N3O3/c1-8(20)9-2-4-10(5-3-9)17-18-14-12(15)6-11(19(21)22)7-13(14)16/h2-7H,1H3","CC(=O)c1ccc(cc1)N=Nc1c(Br)cc(cc1Br)[N+](=O)[O-]","C14H9Br2N3O3",5.505,0,424.901066978,425.90834343,447.890288058,442.934892536,423.893790526,483.914919894]
["BTM641",null,null,"ABJYVTILSCBKLA-UHFFFAOYSA-N","InChI=1S/C10H8O3/c11-7-2-4-8-6(5-7)1-3-9(8)10(12)13/h2-5,11H,1H2,(H,12,13)","Oc1ccc2c(c1)CC=C2C(=O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP3A4",19577,"1H-Indene-3-carboxylic acid","14209-41-7","NZSCUDBGUBVDLO-UHFFFAOYSA-N","ABJYVTILSCBKLA-UHFFFAOYSA-N","InChI=1S/C10H8O3/c11-7-2-4-8-6(5-7)1-3-9(8)10(12)13/h2-5,11H,1H2,(H,12,13)","Oc1ccc2c(c1)CC=C2C(=O)O","ABJYVTILSCBKLA-UHFFFAOYSA-N","InChI=1S/C10H8O3/c11-7-2-4-8-6(5-7)1-3-9(8)10(12)13/h2-5,11H,1H2,(H,12,13)","Oc1ccc2c(c1)CC=C2C(=O)O","C10H8O3",1.695,0,176.047344116,177.054620568,199.036565196,194.081169674,175.040067664,235.061197032]
["BTM642",null,null,"ABKBEXOEGITYJO-UHFFFAOYSA-N","InChI=1S/C21H15BrN2O6S/c1-9-5-6-15(31(28,29)30)12(7-9)24-13-8-11(22)19(23)18-17(13)20(26)10-3-2-4-14(25)16(10)21(18)27/h2-8,24-25H,23H2,1H3,(H,28,29,30)","Cc1ccc(c(c1)Nc1cc(Br)c(c2c1C(=O)c1cccc(c1C2=O)O)N)S(=O)(=O)O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",71558,"4-[(4-amino-3-bromo-9,10-dihydro-9,10-dioxo-1-anthryl)amino]toluene-3-sulphonic acid","4988-32-3","FSRHFLNKYBSXJZ-UHFFFAOYSA-N","ABKBEXOEGITYJO-UHFFFAOYSA-N","InChI=1S/C21H15BrN2O6S/c1-9-5-6-15(31(28,29)30)12(7-9)24-13-8-11(22)19(23)18-17(13)20(26)10-3-2-4-14(25)16(10)21(18)27/h2-8,24-25H,23H2,1H3,(H,28,29,30)","Cc1ccc(c(c1)Nc1cc(Br)c(c2c1C(=O)c1cccc(c1C2=O)O)N)S(=O)(=O)O","ABKBEXOEGITYJO-UHFFFAOYSA-N","InChI=1S/C21H15BrN2O6S/c1-9-5-6-15(31(28,29)30)12(7-9)24-13-8-11(22)19(23)18-17(13)20(26)10-3-2-4-14(25)16(10)21(18)27/h2-8,24-25H,23H2,1H3,(H,28,29,30)","Cc1ccc(c(c1)Nc1cc(Br)c(c2c1C(=O)c1cccc(c1C2=O)O)N)S(=O)(=O)O","C21H15Br1N2O6S1",4.213,0,501.98341985,502.990696302,524.97264093,520.017245408,500.976143398,560.997272766]
["BTM643",null,null,"ABKCZFJBOWUUQB-UHFFFAOYSA-N","InChI=1S/C11H18N2O2/c1-3-13(8(2)14)7-9-6-10(12)4-5-11(9)15/h4-6,8,14-15H,3,7,12H2,1-2H3","CCN(C(O)C)Cc1cc(N)ccc1O","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2B6;CYP2C19;CYP2D6",93159,"4-amino-a-diethylamino-o-cresol dihydrochloride","6297-14-9","KRQUHMFZMVSALZ-UHFFFAOYSA-N","ABKCZFJBOWUUQB-UHFFFAOYSA-N","InChI=1S/C11H18N2O2/c1-3-13(8(2)14)7-9-6-10(12)4-5-11(9)15/h4-6,8,14-15H,3,7,12H2,1-2H3","CCN(C(O)C)Cc1cc(N)ccc1O","ABKCZFJBOWUUQB-UHFFFAOYSA-N","InChI=1S/C11H18N2O2/c1-3-13(8(2)14)7-9-6-10(12)4-5-11(9)15/h4-6,8,14-15H,3,7,12H2,1-2H3","CCN(C(O)C)Cc1cc(N)ccc1O","C11H18N2O2",0.861,0,210.136827836,211.144104288,233.126048916,228.170653394,209.129551384,269.150680751999]
["BTM644",null,null,"ABKDEGYDLQIMBH-UHFFFAOYSA-N","InChI=1S/C22H32O8S/c1-20-6-4-12(23)8-15(20)16(24)9-13-14-5-7-22(27,18(26)11-30-31(3,28)29)21(14,2)10-17(25)19(13)20/h8,13-14,16-17,19,24-25,27H,4-7,9-11H2,1-3H3","O=C1CCC2(C(=C1)C(O)CC1C2C(O)CC2(C1CCC2(O)C(=O)COS(=O)(=O)C)C)C","BTMR0402;BTMR0071;BTMR1057","6-Hydroxylation of sterol;Allylic hydroxylation;Hydroxylation of carbon gamma to conjugated carbonyl","CYP3A4",99438,"11ß,17,21-trihydroxypregn-4-ene-3,20-dione 21-methanesulphonate","6677-96-9","AFMXNPUMXZCVGU-UHFFFAOYSA-N","ABKDEGYDLQIMBH-UHFFFAOYSA-N","InChI=1S/C22H32O8S/c1-20-6-4-12(23)8-15(20)16(24)9-13-14-5-7-22(27,18(26)11-30-31(3,28)29)21(14,2)10-17(25)19(13)20/h8,13-14,16-17,19,24-25,27H,4-7,9-11H2,1-3H3","O=C1CCC2(C(=C1)C(O)CC1C2C(O)CC2(C1CCC2(O)C(=O)COS(=O)(=O)C)C)C","ABKDEGYDLQIMBH-UHFFFAOYSA-N","InChI=1S/C22H32O8S/c1-20-6-4-12(23)8-15(20)16(24)9-13-14-5-7-22(27,18(26)11-30-31(3,28)29)21(14,2)10-17(25)19(13)20/h8,13-14,16-17,19,24-25,27H,4-7,9-11H2,1-3H3","O=C1CCC2(C(=C1)C(O)CC1C2C(O)CC2(C1CCC2(O)C(=O)COS(=O)(=O)C)C)C","C22H32O8S1",-1.003,0,456.181788714,457.189065166,479.171009794,474.215614272,455.174512262,515.19564163]
["BTM645",null,null,"ABKDWVCPTZWIRI-UHFFFAOYSA-N","InChI=1S/C20H31N3O7S/c1-5-28-19(26)30-13(2)29-18(25)15-20(3,4)31(27)17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3","CCOC(=O)OC(OC(=O)C1N2C(=O)C(C2S(=O)C1(C)C)N=CN1CCCCCC1)C","BTMR0057","S-Oxidation of dialkylthioether to sulfoxide","CYP3A4",72797,"bacmecillinam","50846-45-2","XHKFBADIZIDYBU-UHFFFAOYSA-N","ABKDWVCPTZWIRI-UHFFFAOYSA-N","InChI=1S/C20H31N3O7S/c1-5-28-19(26)30-13(2)29-18(25)15-20(3,4)31(27)17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3","CCOC(=O)OC(OC(=O)C1N2C(=O)C(C2S(=O)C1(C)C)N=CN1CCCCCC1)C","ABKDWVCPTZWIRI-UHFFFAOYSA-N","InChI=1S/C20H31N3O7S/c1-5-28-19(26)30-13(2)29-18(25)15-20(3,4)31(27)17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3","CCOC(=O)OC(OC(=O)C1N2C(=O)C(C2S(=O)C1(C)C)N=CN1CCCCCC1)C","C20H31N3O7S1",0.949,0,457.188271092,458.195547544,480.177492172,475.22209665,456.18099464,516.202124007999]
["BTM646",null,null,"ABKGPESTKZJAIK-DUJDKOHPSA-N","InChI=1S/C24H20N8O10S2/c25-13-9-14(26)19(30-31-20-8-12(43(36,37)38)2-6-21(20)33)10-18(13)29-28-17-5-4-16(23-24(17)42-23)27-15-3-1-11(32(34)35)7-22(15)44(39,40)41/h1-10,23-24,27,33H,25-26H2,(H,36,37,38)(H,39,40,41)/b29-28+,31-30+","Nc1cc(N)c(cc1/N=N/C1=CC=C(C2C1O2)Nc1ccc(cc1S(=O)(=O)O)N(=O)=O)/N=N/c1cc(ccc1O)S(=O)(=O)O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",109387,"Benzenesulfonic acid, 2-[[4-[[2,4-diamino-5-[(2-hydroxy-5-sulfophenyl)azo]phenyl]azo]phenyl]amino]-5-nitro-","70660-47-8","NHVZQBVLWFFFOQ-UHFFFAOYSA-N","IITKDOJXDRZXQC-UAJVZWRVSA-N","InChI=1S/C24H20N8O10S2/c25-13-9-14(26)19(30-31-20-8-12(43(36,37)38)2-6-21(20)33)10-18(13)29-28-17-5-4-16(23-24(17)42-23)27-15-3-1-11(32(34)35)7-22(15)44(39,40)41/h1-3,5-10,23-24,33H,4,25-26H2,(H,36,37,38)(H,39,40,41)/b27-16+,29-28+,31-30+","Nc1cc(N)c(cc1/N=N/C1=CC/C(=N\\c2ccc(cc2S(=O)(=O)O)[N+](=O)[O-])/C2C1O2)/N=N/c1cc(ccc1O)S(=O)(=O)O","IITKDOJXDRZXQC-UHFFFAOYSA-N","InChI=1S/C24H20N8O10S2/c25-13-9-14(26)19(30-31-20-8-12(43(36,37)38)2-6-21(20)33)10-18(13)29-28-17-5-4-16(23-24(17)42-23)27-15-3-1-11(32(34)35)7-22(15)44(39,40)41/h1-3,5-10,23-24,33H,4,25-26H2,(H,36,37,38)(H,39,40,41)","Nc1cc(N)c(cc1N=NC1=CCC(=Nc2ccc(cc2S(=O)(=O)O)[N+](=O)[O-])C2C1O2)N=Nc1cc(ccc1O)S(=O)(=O)O","C24H20N8O10S2",0.801,0,644.07438038,645.081656832,667.06360146,662.108205938,643.067103928,703.088233296]
["BTM647",null,null,"ABKHAVRAAMSBKH-UHFFFAOYSA-N","InChI=1S/C22H32ClNO9/c1-24(2,23,20-18(28)16(26)17(27)19(33-20)21(29)30)11-12-7-4-5-10-22(12,31)13-8-6-9-14(32-3)15(13)25/h6,8-9,12,16,18-20,25-26,28,31H,4-5,7,10-11H2,1-3H3,(H,29,30)","COc1cccc(c1O)C1(O)CCCCC1CN(C1OC(C(=O)O)C(=O)C(C1O)O)(Cl)(C)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP3A4",60558,"Tramadol met 11 -359","371977-05-8","RCFJKRDRBGFXSQ-UHFFFAOYSA-N","ABKHAVRAAMSBKH-UHFFFAOYSA-N","InChI=1S/C22H32ClNO9/c1-24(2,23,20-18(28)16(26)17(27)19(33-20)21(29)30)11-12-7-4-5-10-22(12,31)13-8-6-9-14(32-3)15(13)25/h6,8-9,12,16,18-20,25-26,28,31H,4-5,7,10-11H2,1-3H3,(H,29,30)","COc1cccc(c1O)C1(O)CCCCC1CN(C1OC(C(=O)O)C(=O)C(C1O)O)(Cl)(C)C","ABKHAVRAAMSBKH-UHFFFAOYSA-N","InChI=1S/C22H32ClNO9/c1-24(2,23,20-18(28)16(26)17(27)19(33-20)21(29)30)11-12-7-4-5-10-22(12,31)13-8-6-9-14(32-3)15(13)25/h6,8-9,12,16,18-20,25-26,28,31H,4-5,7,10-11H2,1-3H3,(H,29,30)","COc1cccc(c1O)C1(O)CCCCC1CN(C1OC(C(=O)O)C(=O)C(C1O)O)(Cl)(C)C","C22H32Cl1N1O9",0.429999999999999,0,489.176559324,490.183835776,512.165780404,507.210384882,488.169282872,548.19041224]
["BTM648","2-[bis(2-chloroethyl)amino]-2-oxo-1-oxa-3-aza-2$l^{5}-phosphacyclohexan-5-ol",null,"ABKIRZLNZHUENW-UHFFFAOYSA-N","InChI=1S/C7H15Cl2N2O3P/c8-1-3-11(4-2-9)15(13)10-5-7(12)6-14-15/h7,12H,1-6H2,(H,10,13)","ClCCN(P1(=O)NCC(CO1)O)CCCl","BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2",71680,"cyclophosphamide","50-18-0","CMSMOCZEIVJLDB-UHFFFAOYSA-N","ABKIRZLNZHUENW-UHFFFAOYSA-N","InChI=1S/C7H15Cl2N2O3P/c8-1-3-11(4-2-9)15(13)10-5-7(12)6-14-15/h7,12H,1-6H2,(H,10,13)","ClCCN(P1(=O)NCC(CO1)O)CCCl","ABKIRZLNZHUENW-UHFFFAOYSA-N","InChI=1S/C7H15Cl2N2O3P/c8-1-3-11(4-2-9)15(13)10-5-7(12)6-14-15/h7,12H,1-6H2,(H,10,13)","ClCCN(P1(=O)NCC(CO1)O)CCCl","C7H15Cl2N2O3P1",0.234,0,276.01973427,277.027010722,299.00895535,294.053559828,275.012457818,335.033587186]
["BTM649",null,null,"ABKKEHNGEWADSK-VBKFSLOCSA-N","InChI=1S/C17H24O3/c1-14-13-19-17(20-14)16(10-6-3-7-11-18)12-15-8-4-2-5-9-15/h2,4-5,8-9,12,14,17-18H,3,6-7,10-11,13H2,1H3/b16-12-","OCCCCC/C(=C/c1ccccc1)/C1OCC(O1)C","BTMR1061","Hydroxylation of terminal methyl","CYP2C9;CYP2C19;CYP3A4",79200,"2-[1-(benzylidene)hexyl]-4-methyl-1,3-dioxolane","5436-77-1","ZPFONCVCIDIULW-UHFFFAOYSA-N","ABKKEHNGEWADSK-VBKFSLOCSA-N","InChI=1S/C17H24O3/c1-14-13-19-17(20-14)16(10-6-3-7-11-18)12-15-8-4-2-5-9-15/h2,4-5,8-9,12,14,17-18H,3,6-7,10-11,13H2,1H3/b16-12-","OCCCCC/C(=C/c1ccccc1)/C1OCC(O1)C","ABKKEHNGEWADSK-UHFFFAOYSA-N","InChI=1S/C17H24O3/c1-14-13-19-17(20-14)16(10-6-3-7-11-18)12-15-8-4-2-5-9-15/h2,4-5,8-9,12,14,17-18H,3,6-7,10-11,13H2,1H3","OCCCCCC(=Cc1ccccc1)C1OCC(O1)C","C17H24O3",2.889,0,276.172544628,277.17982108,299.161765708,294.206370186,275.165268176,335.186397544]
["BTM650",null,null,"ABKLAXCWSNKWHC-UHFFFAOYSA-N","InChI=1S/C17H21NO3/c1-2-3-4-5-10-20-13-8-7-12(17(18)19)15-11(13)6-9-14-16(15)21-14/h6-9,14,16H,2-5,10H2,1H3,(H2,18,19)","CCCCCCOc1ccc(c2c1C=CC1C2O1)C(=N)O","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",138329,"4-(Hexyloxy)naphthalene-1-carboxamide","94071-18-8","QFYXNEUZWKCCEN-UHFFFAOYSA-N","ABKLAXCWSNKWHC-UHFFFAOYSA-N","InChI=1S/C17H21NO3/c1-2-3-4-5-10-20-13-8-7-12(17(18)19)15-11(13)6-9-14-16(15)21-14/h6-9,14,16H,2-5,10H2,1H3,(H2,18,19)","CCCCCCOc1ccc(c2c1C=CC1C2O1)C(=N)O","ABKLAXCWSNKWHC-UHFFFAOYSA-N","InChI=1S/C17H21NO3/c1-2-3-4-5-10-20-13-8-7-12(17(18)19)15-11(13)6-9-14-16(15)21-14/h6-9,14,16H,2-5,10H2,1H3,(H2,18,19)","CCCCCCOc1ccc(c2c1C=CC1C2O1)C(=N)O","C17H21N1O3",4.44,0,287.152143542,288.159419994,310.141364622,305.1859691,286.14486709,346.165996457999]
["BTM651",null,null,"ABKLKJWWBHNESB-OWOJBTEDSA-N","InChI=1S/C10H11N3O2/c14-7-2-1-5-10(12-13-15)9-4-3-6-11-8-9/h1-4,6-8,10H,5H2,(H,12,15)/b2-1+","O=C/C=C/CC(c1cccnc1)N=NO","BTMR0084","N-Dealkylation of nitrosodialkylamine","CYP2A6;CYP2B6;CYP2E1",110278,"N-nitrosoanatabine","71267-22-6","ZJOFAFWTOKDIFH-UHFFFAOYSA-N","ABKLKJWWBHNESB-OWOJBTEDSA-N","InChI=1S/C10H11N3O2/c14-7-2-1-5-10(12-13-15)9-4-3-6-11-8-9/h1-4,6-8,10H,5H2,(H,12,15)/b2-1+","O=NNC(c1cccnc1)C/C=C/C=O","ABKLKJWWBHNESB-UHFFFAOYSA-N","InChI=1S/C10H11N3O2/c14-7-2-1-5-10(12-13-15)9-4-3-6-11-8-9/h1-4,6-8,10H,5H2,(H,12,15)","O=NNC(c1cccnc1)CC=CC=O","C10H11N3O2",1.10699999999999,0,205.085126622,206.092403074,228.074347702,223.11895218,204.07785017,264.098979538]
["BTM652",null,null,"ABKLRTPMIMRXDH-UHFFFAOYSA-N","InChI=1S/C65H108O4/c1-5-9-13-17-22-28-34-40-54-46-57(43-37-31-25-20-16-12-8-4)63(67)59(48-54)52-61-50-56(42-36-30-24-19-15-11-7-3)51-62(65(61)69)53-60-49-55(41-35-29-23-18-14-10-6-2)47-58(64(60)68)44-38-32-26-21-27-33-39-45-66/h46-51,66-69H,5-45,52-53H2,1-4H3","OCCCCCCCCCc1cc(CCCCCCCCC)cc(c1O)Cc1cc(CCCCCCCCC)cc(c1O)Cc1cc(CCCCCCCCC)cc(c1O)CCCCCCCCC","BTMR1061","Hydroxylation of terminal methyl","CYP3A4",95687,"Phenol, 2,6-bis[(2-hydroxy-3,5-dinonylphenyl)methyl]-4-nonyl-","64131-28-8","OQPIHNGDAXSXSZ-UHFFFAOYSA-N","ABKLRTPMIMRXDH-UHFFFAOYSA-N","InChI=1S/C65H108O4/c1-5-9-13-17-22-28-34-40-54-46-57(43-37-31-25-20-16-12-8-4)63(67)59(48-54)52-61-50-56(42-36-30-24-19-15-11-7-3)51-62(65(61)69)53-60-49-55(41-35-29-23-18-14-10-6-2)47-58(64(60)68)44-38-32-26-21-27-33-39-45-66/h46-51,66-69H,5-45,52-53H2,1-4H3","OCCCCCCCCCc1cc(CCCCCCCCC)cc(c1O)Cc1cc(CCCCCCCCC)cc(c1O)Cc1cc(CCCCCCCCC)cc(c1O)CCCCCCCCC","ABKLRTPMIMRXDH-UHFFFAOYSA-N","InChI=1S/C65H108O4/c1-5-9-13-17-22-28-34-40-54-46-57(43-37-31-25-20-16-12-8-4)63(67)59(48-54)52-61-50-56(42-36-30-24-19-15-11-7-3)51-62(65(61)69)53-60-49-55(41-35-29-23-18-14-10-6-2)47-58(64(60)68)44-38-32-26-21-27-33-39-45-66/h46-51,66-69H,5-45,52-53H2,1-4H3","OCCCCCCCCCc1cc(CCCCCCCCC)cc(c1O)Cc1cc(CCCCCCCCC)cc(c1O)Cc1cc(CCCCCCCCC)cc(c1O)CCCCCCCCC","C65H108O4",26.5469999999999,0,952.824761936,953.832038388,975.813983016,970.858587494,951.817485484,1011.83861485199]
["BTM653",null,null,"ABKMEQCXVLBWLG-UHFFFAOYSA-N","InChI=1S/C24H31N5O3/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/h6-9,11-14,22-23,25-28H,2,4-5,10,15H2,1,3H3,(H,31,32)","CCCCC(=O)N(C(C(=O)O)C(=C)C)Cc1ccc(cc1)c1ccccc1C1NNNN1","BTMR1190","Terminal desaturation","CYP2C9;CYP3A4","17775;17776","Valsartan","137862-53-4","ACWBQPMHZXGDFX-UHFFFAOYSA-N","ABKMEQCXVLBWLG-UHFFFAOYSA-N","InChI=1S/C24H31N5O3/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/h6-9,11-14,22-23,25-28H,2,4-5,10,15H2,1,3H3,(H,31,32)","CCCCC(=O)N(C(C(=O)O)C(=C)C)Cc1ccc(cc1)c1ccccc1C1NNNN1","ABKMEQCXVLBWLG-UHFFFAOYSA-N","InChI=1S/C24H31N5O3/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/h6-9,11-14,22-23,25-28H,2,4-5,10,15H2,1,3H3,(H,31,32)","CCCCC(=O)N(C(C(=O)O)C(=C)C)Cc1ccc(cc1)c1ccccc1C1NNNN1","C24H31N5O3",4.87199999999999,0,437.242689902,438.249966354,460.231910982,455.27651546,436.23541345,496.256542817999]
["BTM654",null,null,"ABKMSNIFXOOLFA-UHFFFAOYSA-N","InChI=1S/C14H14N2O4S/c1-9(17)15-12-7-11(8-13-14(12)20-13)21(18,19)16-10-5-3-2-4-6-10/h2-8,13-14,16H,1H3,(H,15,17)","CC(=NC1=CC(=CC2C1O2)S(=O)(=O)Nc1ccccc1)O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",127240,"N-(3-((Phenylamino)sulphonyl)phenyl)acetamide","85169-25-1","VCVHGNYXAKLDLO-UHFFFAOYSA-N","ABKMSNIFXOOLFA-UHFFFAOYSA-N","InChI=1S/C14H14N2O4S/c1-9(17)15-12-7-11(8-13-14(12)20-13)21(18,19)16-10-5-3-2-4-6-10/h2-8,13-14,16H,1H3,(H,15,17)","CC(=NC1=CC(=CC2C1O2)S(=O)(=O)Nc1ccccc1)O","ABKMSNIFXOOLFA-UHFFFAOYSA-N","InChI=1S/C14H14N2O4S/c1-9(17)15-12-7-11(8-13-14(12)20-13)21(18,19)16-10-5-3-2-4-6-10/h2-8,13-14,16H,1H3,(H,15,17)","CC(=NC1=CC(=CC2C1O2)S(=O)(=O)Nc1ccccc1)O","C14H14N2O4S1",0.877,0,306.067427678,307.07470413,329.056648758,324.101253236,305.060151226,365.081280593999]
["BTM655",null,null,"ABKOGMKGOAXOCC-UHFFFAOYSA-N","InChI=1S/C7H8O5S/c8-4-5-2-1-3-6(7(5)9)13(10,11)12/h1-3,8-9H,4H2,(H,10,11,12)","OCc1cccc(c1O)S(=O)(=O)O","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",46101,"Cresolsulfonic acid","26590-31-8","ODEFERITUOZPHJ-UHFFFAOYSA-N","ABKOGMKGOAXOCC-UHFFFAOYSA-N","InChI=1S/C7H8O5S/c8-4-5-2-1-3-6(7(5)9)13(10,11)12/h1-3,8-9H,4H2,(H,10,11,12)","OCc1cccc(c1O)S(=O)(=O)O","ABKOGMKGOAXOCC-UHFFFAOYSA-N","InChI=1S/C7H8O5S/c8-4-5-2-1-3-6(7(5)9)13(10,11)12/h1-3,8-9H,4H2,(H,10,11,12)","OCc1cccc(c1O)S(=O)(=O)O","C7H8O5S1",1.11499999999999,0,204.009244086,205.016520538,226.998465166,222.043069644,203.001967634,263.023097002]
["BTM656",null,null,"ABKOYLAYZHTPGP-UHFFFAOYSA-N","InChI=1S/C13H22N2O2/c1-7-13-10(6-12(16)14-7)9-4-3-8(17-2)5-11(9)15-13/h8-13,15-16H,3-6H2,1-2H3","COC1CCC2C(C1)NC1C2CC(N=C1C)O","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP2D6;CYP3A4",51750,"Harmaline","304-21-2","RERZNCLIYCABFS-UHFFFAOYSA-N","ABKOYLAYZHTPGP-UHFFFAOYSA-N","InChI=1S/C13H22N2O2/c1-7-13-10(6-12(16)14-7)9-4-3-8(17-2)5-11(9)15-13/h8-13,15-16H,3-6H2,1-2H3","COC1CCC2C(C1)NC1C2CC(N=C1C)O","ABKOYLAYZHTPGP-UHFFFAOYSA-N","InChI=1S/C13H22N2O2/c1-7-13-10(6-12(16)14-7)9-4-3-8(17-2)5-11(9)15-13/h8-13,15-16H,3-6H2,1-2H3","COC1CCC2C(C1)NC1C2CC(N=C1C)O","C13H22N2O2",0.462999999999999,0,238.168127964,239.175404416,261.157349044,256.201953522,237.160851512,297.181980879999]
["BTM657",null,null,"ABKPXMMKSSJRQG-UHFFFAOYSA-O","InChI=1S/C41H45N3O7S2/c1-5-42(6-2)35-19-13-32(14-20-35)41(33-15-21-36(22-16-33)43(7-3)28-30-10-9-11-38(26-30)52(46,47)48)34-17-23-37(24-18-34)44(8-4)29-31-12-25-39(45)40(27-31)53(49,50)51/h9-27H,5-8,28-29H2,1-4H3,(H2-,45,46,47,48,49,50,51)/p+1","CC[N+](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccc(cc2)N(CC2=CC(=S(=O)(O)O)C(=O)C=C2)CC)C=C1)CC","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP2C8;CYP2C9;CYP2D6;CYP3A4",65502,"Benzenemethanaminium, N-[4-[[4-(diethylamino)phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt","4129-84-4","BTWMAWYAYFSBNC-UHFFFAOYSA-O","ABKPXMMKSSJRQG-UHFFFAOYSA-O","InChI=1S/C41H45N3O7S2/c1-5-42(6-2)35-19-13-32(14-20-35)41(33-15-21-36(22-16-33)43(7-3)28-30-10-9-11-38(26-30)52(46,47)48)34-17-23-37(24-18-34)44(8-4)29-31-12-25-39(45)40(27-31)53(49,50)51/h9-27H,5-8,28-29H2,1-4H3,(H2-,45,46,47,48,49,50,51)/p+1","CC[N+](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccc(cc2)N(CC2=CC(=S(=O)(O)O)C(=O)C=C2)CC)C=C1)CC","ABKPXMMKSSJRQG-UHFFFAOYSA-O","InChI=1S/C41H45N3O7S2/c1-5-42(6-2)35-19-13-32(14-20-35)41(33-15-21-36(22-16-33)43(7-3)28-30-10-9-11-38(26-30)52(46,47)48)34-17-23-37(24-18-34)44(8-4)29-31-12-25-39(45)40(27-31)53(49,50)51/h9-27H,5-8,28-29H2,1-4H3,(H2-,45,46,47,48,49,50,51)/p+1","CC[N+](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccc(cc2)N(CC2=CC(=S(=O)(O)O)C(=O)C=C2)CC)C=C1)CC","C41H46N3O7S2",5.761,1,756.277717302,757.284993754,779.266938382,774.31154286,755.27044085,815.291570218]
["BTM658",null,null,"ABKQBJVEYODSIV-UHFFFAOYSA-N","InChI=1S/C14H14ClN5O6S/c1-7-13(14(22)19(18-7)8-2-3-27(25,26)6-8)17-16-10-5-12(21)11(20(23)24)4-9(10)15/h4-5,8,13,21H,2-3,6H2,1H3","CC1=NN(C(=O)C1N=Nc1cc(O)c(cc1Cl)N(=O)=O)C1CCS(=O)(=O)C1","BTMR1041","Hydroxylation of aromatic carbon para to halide group","CYP1A2;CYP2E1;CYP3A4",92109,"4-[(2-chloro-4-nitrophenyl)azo]-2,4-dihydro-5-methyl-2-(tetrahydro-3-thienyl)-3H-pyrazol-3-one S,S-dioxide","62308-14-9","FNRBXWCMRXIJBE-UHFFFAOYSA-N","ABKQBJVEYODSIV-UHFFFAOYSA-N","InChI=1S/C14H14ClN5O6S/c1-7-13(14(22)19(18-7)8-2-3-27(25,26)6-8)17-16-10-5-12(21)11(20(23)24)4-9(10)15/h4-5,8,13,21H,2-3,6H2,1H3","CC1=NN(C(=O)C1N=Nc1cc(O)c(cc1Cl)[N+](=O)[O-])C1CCS(=O)(=O)C1","ABKQBJVEYODSIV-UHFFFAOYSA-N","InChI=1S/C14H14ClN5O6S/c1-7-13(14(22)19(18-7)8-2-3-27(25,26)6-8)17-16-10-5-12(21)11(20(23)24)4-9(10)15/h4-5,8,13,21H,2-3,6H2,1H3","CC1=NN(C(=O)C1N=Nc1cc(O)c(cc1Cl)[N+](=O)[O-])C1CCS(=O)(=O)C1","C14H14Cl1N5O6S1",2.90199999999999,0,415.035331658,416.04260811,438.024552738,433.069157216,414.028055206,474.049184574]
["BTM659",null,null,"ABKVERTYNPWZHA-GHVJWSGMSA-O","InChI=1S/C20H22ClN3O/c1-4-24-17-8-6-5-7-16(17)20(2,3)19(24)13-23-22-12-14-9-10-15(21)11-18(14)25/h5-11H,4,12-13H2,1-3H3/p+1/b23-22+","CC[N+]1=C(C/N=N/Cc2ccc(cc2O)Cl)C(c2c1cccc2)(C)C","BTMR1045;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2B6",113673,"2-[[(4-chlorophenyl)methylhydrazono]methyl]-1-ethyl-3,3-dimethyl-3H-indolium chloride","73718-63-5","YGBJPKQTDOEDDT-UHFFFAOYSA-N","ABKVERTYNPWZHA-GHVJWSGMSA-O","InChI=1S/C20H22ClN3O/c1-4-24-17-8-6-5-7-16(17)20(2,3)19(24)13-23-22-12-14-9-10-15(21)11-18(14)25/h5-11H,4,12-13H2,1-3H3/p+1/b23-22+","CC[N+]1=C(C/N=N/Cc2ccc(cc2O)Cl)C(c2c1cccc2)(C)C","ABKVERTYNPWZHA-UHFFFAOYSA-O","InChI=1S/C20H22ClN3O/c1-4-24-17-8-6-5-7-16(17)20(2,3)19(24)13-23-22-12-14-9-10-15(21)11-18(14)25/h5-11H,4,12-13H2,1-3H3/p+1","CC[N+]1=C(CN=NCc2ccc(cc2O)Cl)C(c2c1cccc2)(C)C","C20H23Cl1N3O1",5.02699999999999,1,356.152965096,357.160241548,379.142186176,374.186790654,355.145688644,415.166818011999]
["BTM660",null,null,"ABKWWJGKWDKIFX-UHFFFAOYSA-N","InChI=1S/C15H11FO2/c16-10-6-4-9(5-7-10)12-8-14(18)11-2-1-3-13(17)15(11)12/h1-7,12,17H,8H2","Fc1ccc(cc1)C1CC(=O)c2c1c(O)ccc2","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",100728,"3-(4-fluorophenyl)indan-1-one","67800-14-0","MVZZRCWDWNZKGX-UHFFFAOYSA-N","ABKWWJGKWDKIFX-UHFFFAOYSA-N","InChI=1S/C15H11FO2/c16-10-6-4-9(5-7-10)12-8-14(18)11-2-1-3-13(17)15(11)12/h1-7,12,17H,8H2","Fc1ccc(cc1)C1CC(=O)c2c1c(O)ccc2","ABKWWJGKWDKIFX-UHFFFAOYSA-N","InChI=1S/C15H11FO2/c16-10-6-4-9(5-7-10)12-8-14(18)11-2-1-3-13(17)15(11)12/h1-7,12,17H,8H2","Fc1ccc(cc1)C1CC(=O)c2c1c(O)ccc2","C15H11F1O2",2.82,0,242.074307792,243.081584244,265.063528872,260.10813335,241.06703134,301.088160708]
["BTM661",null,null,"ABKXIZAYBUPAFO-UHFFFAOYSA-N","InChI=1S/C8H10N2O4/c1-5-2-9-7(4-12)6(3-11)8(5)10(13)14/h2,11-12H,3-4H2,1H3","OCc1c(CO)ncc(c1N(=O)=O)C","BTMR1058","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",22214,"(3,5-Dimethyl-4-nitro-2-pyridyl)-1-methanol","149082-03-1","KBCDOXSSYLFMHH-UHFFFAOYSA-N","ABKXIZAYBUPAFO-UHFFFAOYSA-N","InChI=1S/C8H10N2O4/c1-5-2-9-7(4-12)6(3-11)8(5)10(13)14/h2,11-12H,3-4H2,1H3","OCc1c(CO)ncc(c1[N+](=O)[O-])C","ABKXIZAYBUPAFO-UHFFFAOYSA-N","InChI=1S/C8H10N2O4/c1-5-2-9-7(4-12)6(3-11)8(5)10(13)14/h2,11-12H,3-4H2,1H3","OCc1c(CO)ncc(c1[N+](=O)[O-])C","C8H10N2O4",-0.645,0,198.06405682,199.071333272,221.0532779,216.097882378,197.056780368,257.077909736]
["BTM662","(9E)-7-chloro-9-(3-dimethylaminopropylidene)thioxanthen-2-ol",null,"ABKZMYZDVYTHFV-CPSFFCFKSA-N","InChI=1S/C18H18ClNOS/c1-20(2)9-3-4-14-15-10-12(19)5-7-17(15)22-18-8-6-13(21)11-16(14)18/h4-8,10-11,21H,3,9H2,1-2H3/b14-4-","CN(CC/C=C/1\\c2cc(O)ccc2Sc2c1cc(Cl)cc2)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4","7487;7486","Chlorprothixene","113-59-7","WSPOMRSOLSGNFJ-UHFFFAOYSA-N","ABKZMYZDVYTHFV-CPSFFCFKSA-N","InChI=1S/C18H18ClNOS/c1-20(2)9-3-4-14-15-10-12(19)5-7-17(15)22-18-8-6-13(21)11-16(14)18/h4-8,10-11,21H,3,9H2,1-2H3/b14-4-","CN(CC/C=C/1\\c2cc(O)ccc2Sc2c1cc(Cl)cc2)C","ABKZMYZDVYTHFV-UHFFFAOYSA-N","InChI=1S/C18H18ClNOS/c1-20(2)9-3-4-14-15-10-12(19)5-7-17(15)22-18-8-6-13(21)11-16(14)18/h4-8,10-11,21H,3,9H2,1-2H3","CN(CCC=C1c2cc(O)ccc2Sc2c1cc(Cl)cc2)C","C18H18Cl1N1O1S1",4.77999999999999,0,331.079762646,332.087039098,354.068983726,349.113588204,330.072486194,390.093615561999]
["BTM663",null,null,"ABLABPCJPIHPCU-UHFFFAOYSA-N","InChI=1S/C13H14O6/c1-7(14)10-4-5-12(19-9(3)16)11(13(10)17)6-18-8(2)15/h4-5,17H,6H2,1-3H3","CC(=O)OCc1c(ccc(c1O)C(=O)C)OC(=O)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",41272,"Ethanone, 1-[4-(acetyloxy)-3-[(acetyloxy)methyl]phenyl]-","24085-06-1","FMKMEWWKBLDKST-UHFFFAOYSA-N","ABLABPCJPIHPCU-UHFFFAOYSA-N","InChI=1S/C13H14O6/c1-7(14)10-4-5-12(19-9(3)16)11(13(10)17)6-18-8(2)15/h4-5,17H,6H2,1-3H3","CC(=O)OCc1c(ccc(c1O)C(=O)C)OC(=O)C","ABLABPCJPIHPCU-UHFFFAOYSA-N","InChI=1S/C13H14O6/c1-7(14)10-4-5-12(19-9(3)16)11(13(10)17)6-18-8(2)15/h4-5,17H,6H2,1-3H3","CC(=O)OCc1c(ccc(c1O)C(=O)C)OC(=O)C","C13H14O6",1.636,0,266.079038168,267.08631462,289.068259248,284.112863726,265.071761716,325.092891084]
["BTM664",null,null,"ABLAGHURKKAREW-UHFFFAOYSA-N","InChI=1S/C12H14O3/c1-8-7-13-11(14-8)6-5-9-3-2-4-10-12(9)15-10/h2-6,8,10-12H,7H2,1H3","CC1COC(O1)C=CC1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP3A4",67716,"4-methyl-2-styryl-1,3-dioxolane","4353-01-09","MQLAQZSLFAOEAK-UHFFFAOYSA-N","ABLAGHURKKAREW-UHFFFAOYSA-N","InChI=1S/C12H14O3/c1-8-7-13-11(14-8)6-5-9-3-2-4-10-12(9)15-10/h2-6,8,10-12H,7H2,1H3","CC1COC(O1)C=CC1=CC=CC2C1O2","ABLAGHURKKAREW-UHFFFAOYSA-N","InChI=1S/C12H14O3/c1-8-7-13-11(14-8)6-5-9-3-2-4-10-12(9)15-10/h2-6,8,10-12H,7H2,1H3","CC1COC(O1)C=CC1=CC=CC2C1O2","C12H14O3",0.913,0,206.094294308,207.10157076,229.083515388,224.128119866,205.087017856,265.108147224]
["BTM665",null,null,"ABLBOFRMXRBTLG-UHFFFAOYSA-N","InChI=1S/C15H15ClN2O5/c1-17(2)10-5-6-11(18(20)21)15(14(10)22-3)23-13-7-4-9(16)8-12(13)19/h4-8,19H,1-3H3","COc1c(ccc(c1Oc1ccc(cc1O)Cl)N(=O)=O)N(C)C","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",140589,"3-(4-Chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline","94313-75-4","SAXSJUKXNJYCBO-UHFFFAOYSA-N","ABLBOFRMXRBTLG-UHFFFAOYSA-N","InChI=1S/C15H15ClN2O5/c1-17(2)10-5-6-11(18(20)21)15(14(10)22-3)23-13-7-4-9(16)8-12(13)19/h4-8,19H,1-3H3","COc1c(ccc(c1Oc1ccc(cc1O)Cl)[N+](=O)[O-])N(C)C","ABLBOFRMXRBTLG-UHFFFAOYSA-N","InChI=1S/C15H15ClN2O5/c1-17(2)10-5-6-11(18(20)21)15(14(10)22-3)23-13-7-4-9(16)8-12(13)19/h4-8,19H,1-3H3","COc1c(ccc(c1Oc1ccc(cc1O)Cl)[N+](=O)[O-])N(C)C","C15H15Cl1N2O5",3.46699999999999,0,338.06694931,339.074225762,361.05617039,356.100774868,337.059672858,397.080802225999]
["BTM666",null,null,"ABLCLJKCIOWZAQ-UHFFFAOYSA-N","InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2H2,(H,6,8,9)","OC1=NC(=O)C(=O)CC1","BTMR1139;BTMR1245;BTMR1147","N-Dealkylation of tertiary carboxamide;N-Dealkylation of dicarboximide","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4","32635;19351","Lenalidomide;biglumide","191732-72-6;14166-26-8","GOTYRUGSSMKFNF-UHFFFAOYSA-N;URPJPYAYMWPUPR-UHFFFAOYSA-N","ABLCLJKCIOWZAQ-UHFFFAOYSA-N","InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2H2,(H,6,8,9)","OC1=NC(=O)C(=O)CC1","ABLCLJKCIOWZAQ-UHFFFAOYSA-N","InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2H2,(H,6,8,9)","OC1=NC(=O)C(=O)CC1","C5H5N1O3",-0.661,0,127.02694303,128.034219482,150.01616411,145.060768588,126.019666578,186.040795946]
["BTM667",null,null,"ABLCSZSXVSAFBT-UHFFFAOYSA-N","InChI=1S/C39H69NO13/c1-14-27-39(11,46)32(43)21(5)31-25(18-41)16-38(10,53-31)34(52-36-29(42)26(15-20(4)48-36)40(12)19(2)3)22(6)30(23(7)35(45)50-27)51-28-17-37(9,47-13)33(44)24(8)49-28/h19-24,26-30,32-34,36,41-44,46H,14-18H2,1-13H3","OCC1=C2OC(C1)(C)C(OC1OC(C)CC(C1O)N(C(C)C)C)C(C)C(OC1OC(C)C(C(C1)(C)OC)O)C(C)C(=O)OC(C(C(C2C)O)(C)O)CC","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",6222,"Idremcinal","110480-13-2","FPBKIOZMKHHNLL-UHFFFAOYSA-N","ABLCSZSXVSAFBT-UHFFFAOYSA-N","InChI=1S/C39H69NO13/c1-14-27-39(11,46)32(43)21(5)31-25(18-41)16-38(10,53-31)34(52-36-29(42)26(15-20(4)48-36)40(12)19(2)3)22(6)30(23(7)35(45)50-27)51-28-17-37(9,47-13)33(44)24(8)49-28/h19-24,26-30,32-34,36,41-44,46H,14-18H2,1-13H3","OCC1=C2OC(C1)(C)C(OC1OC(C)CC(C1O)N(C(C)C)C)C(C)C(OC1OC(C)C(C(C1)(C)OC)O)C(C)C(=O)OC(C(C(C2C)O)(C)O)CC","ABLCSZSXVSAFBT-UHFFFAOYSA-N","InChI=1S/C39H69NO13/c1-14-27-39(11,46)32(43)21(5)31-25(18-41)16-38(10,53-31)34(52-36-29(42)26(15-20(4)48-36)40(12)19(2)3)22(6)30(23(7)35(45)50-27)51-28-17-37(9,47-13)33(44)24(8)49-28/h19-24,26-30,32-34,36,41-44,46H,14-18H2,1-13H3","OCC1=C2OC(C1)(C)C(OC1OC(C)CC(C1O)N(C(C)C)C)C(C)C(OC1OC(C)C(C(C1)(C)OC)O)C(C)C(=O)OC(C(C(C2C)O)(C)O)CC","C39H69N1O13",1.87399999999999,0,759.476891278,760.48416773,782.466112358,777.510716836,758.469614826,818.490744194]
["BTM668",null,null,"ABLDIAMSQOPNNA-UHFFFAOYSA-N","InChI=1S/C17H21N3O2/c1-19-9-10-20(17-13(12-21)5-4-8-18-17)15(11-19)14-6-2-3-7-16(14)22/h2-8,15,21-22H,9-12H2,1H3","OCc1cccnc1N1CCN(CC1c1ccccc1O)C","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2D6",89938,"1-[3-(Hydroxymethyl)pyridin-2-yl)-4-methyl-2-phenylpiperazine","61337-89-1","PYZPABZGIRHQTA-UHFFFAOYSA-N","ABLDIAMSQOPNNA-UHFFFAOYSA-N","InChI=1S/C17H21N3O2/c1-19-9-10-20(17-13(12-21)5-4-8-18-17)15(11-19)14-6-2-3-7-16(14)22/h2-8,15,21-22H,9-12H2,1H3","OCc1cccnc1N1CCN(CC1c1ccccc1O)C","ABLDIAMSQOPNNA-UHFFFAOYSA-N","InChI=1S/C17H21N3O2/c1-19-9-10-20(17-13(12-21)5-4-8-18-17)15(11-19)14-6-2-3-7-16(14)22/h2-8,15,21-22H,9-12H2,1H3","OCc1cccnc1N1CCN(CC1c1ccccc1O)C","C17H21N3O2",2.066,0,299.163376942,300.170653394,322.152598022,317.1972025,298.15610049,358.177229858]
["BTM669",null,null,"ABLDNMDWSAOLHW-UHFFFAOYSA-N","InChI=1S/C18H12ClN3O/c19-17-15(12-5-2-1-3-6-12)16-13(7-4-8-14(16)23)18(21-17)22-10-9-20-11-22/h1-11,23H","Clc1nc(n2cncc2)c2c(c1c1ccccc1)c(O)ccc2","BTMR1041;BTMR1031","Hydroxylation of aromatic carbon para to halide group;Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP3A4;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6",80391,"CLIMIQUALINE","55150-67-9","IDQGRVRLINQKBK-UHFFFAOYSA-N","ABLDNMDWSAOLHW-UHFFFAOYSA-N","InChI=1S/C18H12ClN3O/c19-17-15(12-5-2-1-3-6-12)16-13(7-4-8-14(16)23)18(21-17)22-10-9-20-11-22/h1-11,23H","Clc1nc(n2cncc2)c2c(c1c1ccccc1)c(O)ccc2","ABLDNMDWSAOLHW-UHFFFAOYSA-N","InChI=1S/C18H12ClN3O/c19-17-15(12-5-2-1-3-6-12)16-13(7-4-8-14(16)23)18(21-17)22-10-9-20-11-22/h1-11,23H","Clc1nc(n2cncc2)c2c(c1c1ccccc1)c(O)ccc2","C18H12Cl1N3O1",4.81899999999999,0,321.066889744,322.074166196,344.056110824,339.100715302,320.059613292,380.080742659999]
["BTM670",null,null,"ABLFVVDBVWJGNY-NSCUHMNNSA-N","InChI=1S/C10H13NO/c1-9-5-6-10(8-11-9)4-2-3-7-12/h2-3,5-6,8,12H,4,7H2,1H3/b3-2+","OC/C=C/Cc1ccc(nc1)C","BTMR1091;BTMR0071","Allylic hydroxylation","CYP1A2;CYP2B6;CYP2D6;CYP3A4","45146;45147","(E)-5-(but-2-enyl)-2-methylpyridine;(Z)-5-(but-2-enyl)-2-methylpyridine","26091-11-2;26091-12-3","BLUFNCNDYMJKFL-UHFFFAOYSA-N","ABLFVVDBVWJGNY-NSCUHMNNSA-N","InChI=1S/C10H13NO/c1-9-5-6-10(8-11-9)4-2-3-7-12/h2-3,5-6,8,12H,4,7H2,1H3/b3-2+","OC/C=C/Cc1ccc(nc1)C","ABLFVVDBVWJGNY-UHFFFAOYSA-N","InChI=1S/C10H13NO/c1-9-5-6-10(8-11-9)4-2-3-7-12/h2-3,5-6,8,12H,4,7H2,1H3","OCC=CCc1ccc(nc1)C","C10H13N1O1",1.021,0,163.099714046,164.106990498,186.088935126,181.133539604,162.092437594,222.113566962]
["BTM671",null,null,"ABLFWMWVDNPOAX-UHFFFAOYSA-N","InChI=1S/C6H5ClO3/c7-5-3(8)1-2-4(9)6(5)10/h1-2,8-10H","Oc1ccc(c(c1Cl)O)O","BTMR1040;BTMR1039","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2B6;CYP2C19;CYP2E1;CYP3A4","90270;91548","Chlorohydroquinone;2-chlororesorcinol","615-67-8;6201-65-6","AJPXTSMULZANCB-UHFFFAOYSA-N;SWZVJOLLQTWFCW-UHFFFAOYSA-N","ABLFWMWVDNPOAX-UHFFFAOYSA-N","InChI=1S/C6H5ClO3/c7-5-3(8)1-2-4(9)6(5)10/h1-2,8-10H","Oc1ccc(c(c1Cl)O)O","ABLFWMWVDNPOAX-UHFFFAOYSA-N","InChI=1S/C6H5ClO3/c7-5-3(8)1-2-4(9)6(5)10/h1-2,8-10H","Oc1ccc(c(c1Cl)O)O","C6H5Cl1O3",1.587,0,159.99272173,160.999998182,182.98194281,178.026547288,158.985445278,219.006574646]
["BTM672",null,null,"ABLHWHYPFFLZPP-UHFFFAOYSA-N","InChI=1S/C30H20ClF17O2/c1-49-18-10-8-17(9-11-18)23(31,16-5-3-2-4-6-16)19-12-7-15(20-21(19)50-20)13-14-22(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48/h2-12,20-21H,13-14H2,1H3","COc1ccc(cc1)C(C1=CC=C(C2C1O2)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(c1ccccc1)Cl","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",129516,"1-{Chloro[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]phenylmethyl}-4-methoxybenzene","865758-37-8","FSYYFUVFEYRUHN-UHFFFAOYSA-N","ABLHWHYPFFLZPP-UHFFFAOYSA-N","InChI=1S/C30H20ClF17O2/c1-49-18-10-8-17(9-11-18)23(31,16-5-3-2-4-6-16)19-12-7-15(20-21(19)50-20)13-14-22(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48/h2-12,20-21H,13-14H2,1H3","COc1ccc(cc1)C(C1=CC=C(C2C1O2)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(c1ccccc1)Cl","ABLHWHYPFFLZPP-UHFFFAOYSA-N","InChI=1S/C30H20ClF17O2/c1-49-18-10-8-17(9-11-18)23(31,16-5-3-2-4-6-16)19-12-7-15(20-21(19)50-20)13-14-22(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48/h2-12,20-21H,13-14H2,1H3","COc1ccc(cc1)C(C1=CC=C(C2C1O2)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(c1ccccc1)Cl","C30H20Cl1F17O2",11.965,0,770.08803699,771.095313442,793.07725807,788.121862548,769.080760538,829.101889905999]
["BTM673",null,null,"ABLJROMPKZBVEP-UHFFFAOYSA-N","InChI=1S/C11H11NO5S/c1-17-9-3-2-6-4-7(18(14,15)16)5-8(13)10(6)11(9)12/h2-5,13H,12H2,1H3,(H,14,15,16)","COc1ccc2c(c1N)c(O)cc(c2)S(=O)(=O)O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",129138,"2-Naphthalenesulfonic acid, 5-amino-6-methoxy-","86-45-3","OXQJOAGKNHVOAI-UHFFFAOYSA-N","ABLJROMPKZBVEP-UHFFFAOYSA-N","InChI=1S/C11H11NO5S/c1-17-9-3-2-6-4-7(18(14,15)16)5-8(13)10(6)11(9)12/h2-5,13H,12H2,1H3,(H,14,15,16)","COc1ccc2c(c1N)c(O)cc(c2)S(=O)(=O)O","ABLJROMPKZBVEP-UHFFFAOYSA-N","InChI=1S/C11H11NO5S/c1-17-9-3-2-6-4-7(18(14,15)16)5-8(13)10(6)11(9)12/h2-5,13H,12H2,1H3,(H,14,15,16)","COc1ccc2c(c1N)c(O)cc(c2)S(=O)(=O)O","C11H11N1O5S1",0.573999999999999,0,269.035793192,270.043069644,292.025014272,287.06961875,268.02851674,328.049646108]
["BTM674",null,null,"ABLKLIYQIBLZED-JWTBXLROSA-N","InChI=1S/C27H27N5O/c1-17(2)28-25-12-9-20-7-5-6-8-23(20)27(25)32-30-21-10-13-24(18(3)15-21)31-29-22-11-14-26(33)19(4)16-22/h5-17,28,33H,1-4H3/b31-29+,32-30+","CC(Nc1ccc2c(c1/N=N/c1ccc(c(c1)C)/N=N/c1ccc(c(c1)C)O)cccc2)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",110857,"N-(isopropyl)-1-[[3-methyl-4-[(3-methylphenyl)azo]phenyl]azo]naphthalen-2-amine","71619-12-0","UREQBJPSEDPPCT-UHFFFAOYSA-N","ABLKLIYQIBLZED-JWTBXLROSA-N","InChI=1S/C27H27N5O/c1-17(2)28-25-12-9-20-7-5-6-8-23(20)27(25)32-30-21-10-13-24(18(3)15-21)31-29-22-11-14-26(33)19(4)16-22/h5-17,28,33H,1-4H3/b31-29+,32-30+","CC(Nc1ccc2c(c1/N=N/c1ccc(c(c1)C)/N=N/c1ccc(c(c1)C)O)cccc2)C","ABLKLIYQIBLZED-UHFFFAOYSA-N","InChI=1S/C27H27N5O/c1-17(2)28-25-12-9-20-7-5-6-8-23(20)27(25)32-30-21-10-13-24(18(3)15-21)31-29-22-11-14-26(33)19(4)16-22/h5-17,28,33H,1-4H3","CC(Nc1ccc2c(c1N=Nc1ccc(c(c1)C)N=Nc1ccc(c(c1)C)O)cccc2)C","C27H27N5O1",8.099,0,437.221560534,438.228836986,460.210781614,455.255386092,436.214284082,496.235413449999]
["BTM675",null,null,"ABLKQFXQBQTRAH-VIZOYTHASA-N","InChI=1S/C25H36O6/c1-15(10-12-18-16(2)8-6-14-24(18,3)4)7-5-9-17-11-13-19(29-21(17)26)25-20(31-25)22(27)30-23(25)28/h7,11,13,17,19-21,23,26,28H,5-6,8-10,12,14H2,1-4H3/b15-7+","C/C(=C\\CCC1C=CC(OC1O)C12OC2C(=O)OC1O)/CCC1=C(C)CCCC1(C)C","BTMR0110","Epoxidation of alkene","CYP3A4",144501,"5-Hydroxy-4-{(2R)-6-hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexen-1-yl]-5,6-dihydro-2H-pyran-2-yl}-2(5H)-furanone","NA","IHBISWKFXRKGKM-UHFFFAOYSA-N","ABLKQFXQBQTRAH-VIZOYTHASA-N","InChI=1S/C25H36O6/c1-15(10-12-18-16(2)8-6-14-24(18,3)4)7-5-9-17-11-13-19(29-21(17)26)25-20(31-25)22(27)30-23(25)28/h7,11,13,17,19-21,23,26,28H,5-6,8-10,12,14H2,1-4H3/b15-7+","C/C(=C\\CCC1C=CC(OC1O)C12OC2C(=O)OC1O)/CCC1=C(C)CCCC1(C)C","ABLKQFXQBQTRAH-UHFFFAOYSA-N","InChI=1S/C25H36O6/c1-15(10-12-18-16(2)8-6-14-24(18,3)4)7-5-9-17-11-13-19(29-21(17)26)25-20(31-25)22(27)30-23(25)28/h7,11,13,17,19-21,23,26,28H,5-6,8-10,12,14H2,1-4H3","CC(=CCCC1C=CC(OC1O)C12OC2C(=O)OC1O)CCC1=C(C)CCCC1(C)C","C25H36O6",4.436,0,432.251188872,433.258465324,455.240409952,450.28501443,431.24391242,491.265041788]
["BTM676",null,null,"ABLNXUOHDMSCSM-UHFFFAOYSA-N","InChI=1S/C16H32O4S/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(18,19)20/h14,16-17H,1-13,15H2,(H,18,19,20)","OCCCCCCCCCCCCCCC=CS(=O)(=O)O","BTMR1061","Hydroxylation of terminal methyl","CYP3A4",6286,"Sodium hexadecenesulphonate","11067-19-9","AQAZJLHZPATQOM-UHFFFAOYSA-N","ABLNXUOHDMSCSM-UHFFFAOYSA-N","InChI=1S/C16H32O4S/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(18,19)20/h14,16-17H,1-13,15H2,(H,18,19,20)","OCCCCCCCCCCCCCCC=CS(=O)(=O)O","ABLNXUOHDMSCSM-UHFFFAOYSA-N","InChI=1S/C16H32O4S/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(18,19)20/h14,16-17H,1-13,15H2,(H,18,19,20)","OCCCCCCCCCCCCCCC=CS(=O)(=O)O","C16H32O4S1",5.361,0,320.202130234,321.209406686,343.191351314,338.235955792,319.194853782,379.215983149999]
["BTM677",null,null,"ABLOCMPWDIVYHY-UHFFFAOYSA-N","InChI=1S/C9H6Cl2N2O4/c1-12-8(14)13(17-9(12)15)4-2-3(10)5(11)7-6(4)16-7/h2,6-7H,1H3","Cn1c(=O)n(oc1=O)C1=CC(=C(C2C1O2)Cl)Cl","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",34861,"Methazole","20354-26-1","LRUUNMYPIBZBQH-UHFFFAOYSA-N","ABLOCMPWDIVYHY-UHFFFAOYSA-N","InChI=1S/C9H6Cl2N2O4/c1-12-8(14)13(17-9(12)15)4-2-3(10)5(11)7-6(4)16-7/h2,6-7H,1H3","Cn1c(=O)n(oc1=O)C1=CC(=C(C2C1O2)Cl)Cl","ABLOCMPWDIVYHY-UHFFFAOYSA-N","InChI=1S/C9H6Cl2N2O4/c1-12-8(14)13(17-9(12)15)4-2-3(10)5(11)7-6(4)16-7/h2,6-7H,1H3","Cn1c(=O)n(oc1=O)C1=CC(=C(C2C1O2)Cl)Cl","C9H6Cl2N2O4",0.251,0,275.970462112,276.977738564,298.959683192,294.00428767,274.96318566,334.984315027999]
["BTM678",null,null,"ABLPNHFLBXMHNZ-UHFFFAOYSA-N","InChI=1S/C22H33N3O4/c1-11(2)9-15-18-13(12-6-7-17(29-3)20(26)19(12)23-18)10-16-21(27)24-8-4-5-14(24)22(28)25(15)16/h9,12-20,23,26H,4-8,10H2,1-3H3","COC1CCC2C(C1O)NC1C2CC2N(C1C=C(C)C)C(=O)C1N(C2=O)CCC1","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2D6;CYP3A4","9206;9207","Fumitremorgin C","118974-02-0","DBEYVIGIPJSTOR-UHFFFAOYSA-N","ABLPNHFLBXMHNZ-UHFFFAOYSA-N","InChI=1S/C22H33N3O4/c1-11(2)9-15-18-13(12-6-7-17(29-3)20(26)19(12)23-18)10-16-21(27)24-8-4-5-14(24)22(28)25(15)16/h9,12-20,23,26H,4-8,10H2,1-3H3","COC1CCC2C(C1O)NC1C2CC2N(C1C=C(C)C)C(=O)C1N(C2=O)CCC1","ABLPNHFLBXMHNZ-UHFFFAOYSA-N","InChI=1S/C22H33N3O4/c1-11(2)9-15-18-13(12-6-7-17(29-3)20(26)19(12)23-18)10-16-21(27)24-8-4-5-14(24)22(28)25(15)16/h9,12-20,23,26H,4-8,10H2,1-3H3","COC1CCC2C(C1O)NC1C2CC2N(C1C=C(C)C)C(=O)C1N(C2=O)CCC1","C22H33N3O4",0.844,0,403.247106566,404.254383018,426.236327646,421.280932124,402.239830114,462.260959482]
["BTM679",null,null,"ABLREEGOZONSJQ-QVIHXGFCSA-N","InChI=1S/C27H23N3O4/c1-4-17-9-6-8-12-22(17)29-30-25-20-11-7-5-10-18(20)15-21(26(25)31)27(32)28-23-16-19(33-2)13-14-24(23)34-3/h4-16,31H,1H2,2-3H3,(H,28,32)/b30-29+","COc1ccc(c(c1)N=C(c1cc2ccccc2c(c1O)/N=N/c1ccccc1C=C)O)OC","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",89421,"2-Naphthalenecarboxamide, N-(2,5-dimethoxyphenyl)-4-[(2-ethylphenyl)azo]-3-hydroxy-","61050-46-2","TYPLAIODXBMXQL-UHFFFAOYSA-N","ABLREEGOZONSJQ-QVIHXGFCSA-N","InChI=1S/C27H23N3O4/c1-4-17-9-6-8-12-22(17)29-30-25-20-11-7-5-10-18(20)15-21(26(25)31)27(32)28-23-16-19(33-2)13-14-24(23)34-3/h4-16,31H,1H2,2-3H3,(H,28,32)/b30-29+","COc1ccc(c(c1)N=C(c1cc2ccccc2c(c1O)/N=N/c1ccccc1C=C)O)OC","ABLREEGOZONSJQ-UHFFFAOYSA-N","InChI=1S/C27H23N3O4/c1-4-17-9-6-8-12-22(17)29-30-25-20-11-7-5-10-18(20)15-21(26(25)31)27(32)28-23-16-19(33-2)13-14-24(23)34-3/h4-16,31H,1H2,2-3H3,(H,28,32)","COc1ccc(c(c1)N=C(c1cc2ccccc2c(c1O)N=Nc1ccccc1C=C)O)OC","C27H23N3O4",7.258,0,453.168856246,454.176132698,476.158077326,471.202681804,452.161579794,512.182709161999]
["BTM680",null,null,"ABLRHQTUDQCRHW-UHFFFAOYSA-N","InChI=1S/C10H17NO2/c1-6-4-8-7(9(12)5-6)2-3-10(13)11-8/h6-9,12H,2-5H2,1H3,(H,11,13)","CC1CC(O)C2C(C1)N=C(CC2)O","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2D6;CYP3A4",64751,"7-Methyl-2-quinolone","4053-35-4","QLVPBCMPYVAWEW-UHFFFAOYSA-N","ABLRHQTUDQCRHW-UHFFFAOYSA-N","InChI=1S/C10H17NO2/c1-6-4-8-7(9(12)5-6)2-3-10(13)11-8/h6-9,12H,2-5H2,1H3,(H,11,13)","CC1CC(O)C2C(C1)N=C(CC2)O","ABLRHQTUDQCRHW-UHFFFAOYSA-N","InChI=1S/C10H17NO2/c1-6-4-8-7(9(12)5-6)2-3-10(13)11-8/h6-9,12H,2-5H2,1H3,(H,11,13)","CC1CC(O)C2C(C1)N=C(CC2)O","C10H17N1O2",1.14099999999999,0,183.125928794,184.133205246,206.115149874,201.159754352,182.118652342,242.139781709999]
["BTM681",null,null,"ABLRYJOCDPYUDM-UHFFFAOYSA-N","InChI=1S/C12H8O5/c1-15-9-5-10-6(2-3-16-10)11-7(9)4-8(13)12(14)17-11/h2-5,13H,1H3","COc1cc2occc2c2c1cc(O)c(=O)o2","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP1A2;CYP3A4",70421,"Isobergapten","482-48-4","AJSPSRWWZBBIOR-UHFFFAOYSA-N","ABLRYJOCDPYUDM-UHFFFAOYSA-N","InChI=1S/C12H8O5/c1-15-9-5-10-6(2-3-16-10)11-7(9)4-8(13)12(14)17-11/h2-5,13H,1H3","COc1cc2occc2c2c1cc(O)c(=O)o2","ABLRYJOCDPYUDM-UHFFFAOYSA-N","InChI=1S/C12H8O5/c1-15-9-5-10-6(2-3-16-10)11-7(9)4-8(13)12(14)17-11/h2-5,13H,1H3","COc1cc2occc2c2c1cc(O)c(=O)o2","C12H8O5",2.363,0,232.037173356,233.044449808,255.026394436,250.070998914,231.029896904,291.051026272]
["BTM682",null,null,"ABLSRAHOHKPDGU-RMKNXTFCSA-N","InChI=1S/C13H17NO2/c1-3-14(13(16)9-6-10-15)12-8-5-4-7-11(12)2/h4-9,15H,3,10H2,1-2H3/b9-6+","OC/C=C/C(=O)N(c1ccccc1C)CC","BTMR1091;BTMR1057;BTMR0071","Allylic hydroxylation;Hydroxylation of carbon gamma to conjugated carbonyl","CYP1A2;CYP2C9;CYP2C19;CYP3A4;CYP2B6;CYP2D6","70472;70474","Crotamiton","483-63-6","DNTGGZPQPQTDQF-UHFFFAOYSA-N","ABLSRAHOHKPDGU-RMKNXTFCSA-N","InChI=1S/C13H17NO2/c1-3-14(13(16)9-6-10-15)12-8-5-4-7-11(12)2/h4-9,15H,3,10H2,1-2H3/b9-6+","OC/C=C/C(=O)N(c1ccccc1C)CC","ABLSRAHOHKPDGU-UHFFFAOYSA-N","InChI=1S/C13H17NO2/c1-3-14(13(16)9-6-10-15)12-8-5-4-7-11(12)2/h4-9,15H,3,10H2,1-2H3","OCC=CC(=O)N(c1ccccc1C)CC","C13H17N1O2",1.635,0,219.125928794,220.133205246,242.115149874,237.159754352,218.118652342,278.139781709999]
["BTM683",null,null,"ABLUTXTZXDQATR-UHFFFAOYSA-O","InChI=1S/C23H16N2O7S/c24-25-17-11-9-14-15(21(17)28)7-4-8-19(14)33(30,31)32-23-16(10-12-18(26)22(23)29)20(27)13-5-2-1-3-6-13/h1-12,21,28H,24H2/p+1","[NH2+]N=C1C=Cc2c(C1O)cccc2S(=O)(=O)OC1=C(C=CC(=O)C1=O)C(=O)c1ccccc1","BTMR1171","Reduction of ketone to alcohol","CYP2C9",115656,"1-Naphthalenesulfonic acid, 6-diazo-5,6-dihydro-5-oxo-, 6-benzoyl-2,3-dihydroxyphenyl ester","75578-79-9","OZRGWKCIUDNMLT-UHFFFAOYSA-O","RNRVCGWMUZPJJZ-UHFFFAOYSA-N","InChI=1S/C23H16N2O7S/c24-25-17-11-9-14-15(21(17)28)7-4-8-19(14)33(30,31)32-23-16(10-12-18(26)22(23)29)20(27)13-5-2-1-3-6-13/h1-12,17,21,24,28H","N=NC1C=Cc2c(C1O)cccc2S(=O)(=O)OC1=C(C=CC(=O)C1=O)C(=O)c1ccccc1","RNRVCGWMUZPJJZ-UHFFFAOYSA-N","InChI=1S/C23H16N2O7S/c24-25-17-11-9-14-15(21(17)28)7-4-8-19(14)33(30,31)32-23-16(10-12-18(26)22(23)29)20(27)13-5-2-1-3-6-13/h1-12,17,21,24,28H","N=NC1C=Cc2c(C1O)cccc2S(=O)(=O)OC1=C(C=CC(=O)C1=O)C(=O)c1ccccc1","C23H16N2O7S1",1.808,0,464.067821602,465.075098054,487.057042682,482.10164716,463.06054515,523.081674518]
["BTM684",null,null,"ABLXPLXKRGYPCP-UHFFFAOYSA-N","InChI=1S/C22H19NO4/c1-12-10-14(6-8-17(12)24)22(15-7-9-18(25)13(2)11-15)20-16(23-21(22)27)4-3-5-19(20)26/h3-11,24-26H,1-2H3,(H,23,27)","Oc1cccc2c1C(C(=N2)O)(c1ccc(c(c1)C)O)c1ccc(c(c1)C)O","BTMR1032","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP2C19;CYP3A4",69879,"Isatin bis-cresol","47465-97-4","ZEKCYPANSOJWDH-UHFFFAOYSA-N","ABLXPLXKRGYPCP-UHFFFAOYSA-N","InChI=1S/C22H19NO4/c1-12-10-14(6-8-17(12)24)22(15-7-9-18(25)13(2)11-15)20-16(23-21(22)27)4-3-5-19(20)26/h3-11,24-26H,1-2H3,(H,23,27)","Oc1cccc2c1C(C(=N2)O)(c1ccc(c(c1)C)O)c1ccc(c(c1)C)O","ABLXPLXKRGYPCP-UHFFFAOYSA-N","InChI=1S/C22H19NO4/c1-12-10-14(6-8-17(12)24)22(15-7-9-18(25)13(2)11-15)20-16(23-21(22)27)4-3-5-19(20)26/h3-11,24-26H,1-2H3,(H,23,27)","Oc1cccc2c1C(C(=N2)O)(c1ccc(c(c1)C)O)c1ccc(c(c1)C)O","C22H19N1O4",4.149,0,361.131408098,362.13868455,384.120629178,379.165233656,360.124131646,420.145261014]
["BTM685",null,null,"ABLXRQBMGVRGPE-UHFFFAOYSA-N","InChI=1S/C18H15ClN2O6/c1-26-7-8-27-14-4-2-3-12-15(14)17(23)16(18(24)25)20-21(12)11-6-5-10(19)9-13(11)22/h2-6,9,22H,7-8H2,1H3,(H,24,25)","COCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1O)Cl)C(=O)O","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2B6;CYP2C9;CYP2C19;CYP3A4",13907,"Sintofen (aka cintofen)","130561-48-7","QLMNCUHSDAGQGT-UHFFFAOYSA-N","ABLXRQBMGVRGPE-UHFFFAOYSA-N","InChI=1S/C18H15ClN2O6/c1-26-7-8-27-14-4-2-3-12-15(14)17(23)16(18(24)25)20-21(12)11-6-5-10(19)9-13(11)22/h2-6,9,22H,7-8H2,1H3,(H,24,25)","COCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1O)Cl)C(=O)O","ABLXRQBMGVRGPE-UHFFFAOYSA-N","InChI=1S/C18H15ClN2O6/c1-26-7-8-27-14-4-2-3-12-15(14)17(23)16(18(24)25)20-21(12)11-6-5-10(19)9-13(11)22/h2-6,9,22H,7-8H2,1H3,(H,24,25)","COCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1O)Cl)C(=O)O","C18H15Cl1N2O6",1.996,0,390.06186393,391.069140382,413.05108501,408.095689488,389.054587478,449.075716846]
["BTM686",null,null,"ABLXXWWAQBAVSJ-UHFFFAOYSA-N","InChI=1S/C13H18O4/c1-11(14)7-8-16-9-10-17-13(15)12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3","CC(CCOCCOC(=O)c1ccccc1)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP3A4",79466,"2-butoxyethyl benzoate","5451-76-3","NMBQBIACXMPEQB-UHFFFAOYSA-N","ABLXXWWAQBAVSJ-UHFFFAOYSA-N","InChI=1S/C13H18O4/c1-11(14)7-8-16-9-10-17-13(15)12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3","CC(CCOCCOC(=O)c1ccccc1)O","ABLXXWWAQBAVSJ-UHFFFAOYSA-N","InChI=1S/C13H18O4/c1-11(14)7-8-16-9-10-17-13(15)12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3","CC(CCOCCOC(=O)c1ccccc1)O","C13H18O4",1.87699999999999,0,238.120509056,239.127785508,261.109730136,256.154334614,237.113232604,297.134361971999]
["BTM687",null,null,"ABLYJYOBOZCSIA-UHFFFAOYSA-P","InChI=1S/C27H30N2O6/c1-4-29(5-2)13-11-28(12-14-29)27(19-7-9-23(30)21(15-19)17-25(31)32)20-8-10-24(35-6-3)22(16-20)18-26(33)34/h7-16H,4-6,17-18H2,1-3H3,(H-,31,32,33,34)/p+2","CCOc1ccc(cc1CC(=O)O)C(=C1C=CC(=O)C(=C1)CC(=O)O)[N+]1C=C[N+](C=C1)(CC)CC","BTMR1131;BTMR0052","O-Aryl dealkylation adjacent to substituted carbon;O-Dealkylation","CYP2C8;CYP2D6;CYP3A4",135750,"(4-(Bis(3-(carboxymethyl)-4-ethoxyphenyl)methylene)-2,5-cyclohexadien-1-ylidene)dimethylammonium","93777-27-6","BRZTVPLBBCSZPW-UHFFFAOYSA-P","YDKPLAJYBHSMCL-UHFFFAOYSA-O","InChI=1S/C27H30N2O6/c1-4-29(5-2)13-11-28(12-14-29)27(19-7-9-23(30)21(15-19)17-25(31)32)20-8-10-24(35-6-3)22(16-20)18-26(33)34/h7-16H,4-6,17-18H2,1-3H3,(H-,31,32,33,34)/q+1/p+1","CCOc1ccc(cc1CC(=O)O)C(=C1C=CC(=O)C(=C1)CC(=O)O)[N+]1C=C[N+](C=C1)(CC)CC","YDKPLAJYBHSMCL-UHFFFAOYSA-O","InChI=1S/C27H30N2O6/c1-4-29(5-2)13-11-28(12-14-29)27(19-7-9-23(30)21(15-19)17-25(31)32)20-8-10-24(35-6-3)22(16-20)18-26(33)34/h7-16H,4-6,17-18H2,1-3H3,(H-,31,32,33,34)/q+1/p+1","CCOc1ccc(cc1CC(=O)O)C(=C1C=CC(=O)C(=C1)CC(=O)O)[N+]1C=C[N+](C=C1)(CC)CC","C27H31N2O6",2.93899999999999,2,479.218211732,480.225488184,502.207432812,497.25203729,478.21093528,538.232064648]
["BTM688","methyl 3-hydroxy-3-pyridin-3-ylpropanoate",null,"ABLYLHBIEFVTES-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c1-13-9(12)5-8(11)7-3-2-4-10-6-7/h2-4,6,8,11H,5H2,1H3","COC(=O)CC(c1cccnc1)O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",80109,"Methyl nicotinoylacetate","54950-20-8","JUQKVXRLRKKRPL-UHFFFAOYSA-N","ABLYLHBIEFVTES-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c1-13-9(12)5-8(11)7-3-2-4-10-6-7/h2-4,6,8,11H,5H2,1H3","COC(=O)CC(c1cccnc1)O","ABLYLHBIEFVTES-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c1-13-9(12)5-8(11)7-3-2-4-10-6-7/h2-4,6,8,11H,5H2,1H3","COC(=O)CC(c1cccnc1)O","C9H11N1O3",-0.077,0,181.073893222,182.081169674,204.063114302,199.10771878,180.06661677,240.087746138]
["BTM689",null,null,"ABMCQAOWCRCWGL-UHFFFAOYSA-N","InChI=1S/C19H12Cl4N2O6S/c20-9-1-4-16(17(7-9)32(28,29)30)31-18-14(5-10(21)6-15(18)26)25-19(27)24-11-2-3-12(22)13(23)8-11/h1-8,26H,(H2,24,25,27)(H,28,29,30)","Clc1cc(NC(=Nc2ccc(c(c2)Cl)Cl)O)c(c(c1)O)Oc1ccc(cc1S(=O)(=O)O)Cl","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2B6;CYP2C9;CYP2C19;CYP3A4",41175,"Sulcofuron","24019-05-4","MKUMTCOTMQPYTQ-UHFFFAOYSA-N","ABMCQAOWCRCWGL-UHFFFAOYSA-N","InChI=1S/C19H12Cl4N2O6S/c20-9-1-4-16(17(7-9)32(28,29)30)31-18-14(5-10(21)6-15(18)26)25-19(27)24-11-2-3-12(22)13(23)8-11/h1-8,26H,(H2,24,25,27)(H,28,29,30)","Clc1cc(NC(=Nc2ccc(c(c2)Cl)Cl)O)c(c(c1)O)Oc1ccc(cc1S(=O)(=O)O)Cl","ABMCQAOWCRCWGL-UHFFFAOYSA-N","InChI=1S/C19H12Cl4N2O6S/c20-9-1-4-16(17(7-9)32(28,29)30)31-18-14(5-10(21)6-15(18)26)25-19(27)24-11-2-3-12(22)13(23)8-11/h1-8,26H,(H2,24,25,27)(H,28,29,30)","Clc1cc(NC(=Nc2ccc(c(c2)Cl)Cl)O)c(c(c1)O)Oc1ccc(cc1S(=O)(=O)O)Cl","C19H12Cl4N2O6S1",4.935,0,535.917017694,536.924294146,558.906238774,553.950843252,534.909741242,594.93087061]
["BTM690",null,null,"ABMCTSXIARDKGM-UHFFFAOYSA-N","InChI=1S/C20H28O3/c1-18-11-17(22)16(21)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h6,10,13,15,17,22-23H,4-5,7-9,11H2,1-3H3","O=C1C=C2CCC3C(=CCC4(C3CCC4(C)O)C)C2(CC1O)C","BTMR0398","2-Hydroxylation of sterol","CYP2C19;CYP3A4",3199,"17ß-hydroxy-17-methylandrosta-4,9(11)-dien-3-one","1039-17-4","BFMZZSBHQOCQFQ-UHFFFAOYSA-N","ABMCTSXIARDKGM-UHFFFAOYSA-N","InChI=1S/C20H28O3/c1-18-11-17(22)16(21)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h6,10,13,15,17,22-23H,4-5,7-9,11H2,1-3H3","O=C1C=C2CCC3C(=CCC4(C3CCC4(C)O)C)C2(CC1O)C","ABMCTSXIARDKGM-UHFFFAOYSA-N","InChI=1S/C20H28O3/c1-18-11-17(22)16(21)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h6,10,13,15,17,22-23H,4-5,7-9,11H2,1-3H3","O=C1C=C2CCC3C(=CCC4(C3CCC4(C)O)C)C2(CC1O)C","C20H28O3",3.054,0,316.203844756,317.211121208,339.193065836,334.237670314,315.196568304,375.217697672]
["BTM691",null,null,"ABMDAFUQLABCHM-UHFFFAOYSA-N","InChI=1S/C20H24N4O4/c1-13-17(24(26)27)11-16(19-18(13)28-19)21-20(25)15-5-3-14(4-6-15)12-23-9-7-22(2)8-10-23/h3-6,11,18-19H,7-10,12H2,1-2H3,(H,21,25)","CN1CCN(CC1)Cc1ccc(cc1)C(=O)NC1=CC(=C(C2C1O2)C)N(=O)=O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",84878,"N-(4-Methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide","581076-60-0","GHWOXPOJAZVXAK-UHFFFAOYSA-N","SJSOGVBMLZKAKE-LTGZKZEYSA-N","InChI=1S/C20H24N4O4/c1-13-17(24(26)27)11-16(19-18(13)28-19)21-20(25)15-5-3-14(4-6-15)12-23-9-7-22(2)8-10-23/h3-6,18-19H,7-12H2,1-2H3/b21-16+","CN1CCN(CC1)Cc1ccc(cc1)C(=O)/N=C/1\\CC(=C(C2C1O2)C)[N+](=O)[O-]","SJSOGVBMLZKAKE-UHFFFAOYSA-N","InChI=1S/C20H24N4O4/c1-13-17(24(26)27)11-16(19-18(13)28-19)21-20(25)15-5-3-14(4-6-15)12-23-9-7-22(2)8-10-23/h3-6,18-19H,7-12H2,1-2H3","CN1CCN(CC1)Cc1ccc(cc1)C(=O)N=C1CC(=C(C2C1O2)C)[N+](=O)[O-]","C20H24N4O4",1.03599999999999,0,384.179755288,385.18703174,407.168976368,402.213580846,383.172478836,443.193608204]
["BTM692",null,null,"ABMDTOMOTGRFFA-UHFFFAOYSA-N","InChI=1S/C15H13Cl4NO3/c16-10-8-9(11(17)13(19)12(10)18)15(23)20(14(8)22)6-2-1-3-7(21)5-4-6/h6-7,21H,1-5H2","OC1CCCC(CC1)N1C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl","BTMR1069","Hydroxylation of alicyclic secondary carbon","CYP2D6",101303,"1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-cycloheptyl-","67905-36-6","LDTIOTLLBPWEAH-UHFFFAOYSA-N","ABMDTOMOTGRFFA-UHFFFAOYSA-N","InChI=1S/C15H13Cl4NO3/c16-10-8-9(11(17)13(19)12(10)18)15(23)20(14(8)22)6-2-1-3-7(21)5-4-6/h6-7,21H,1-5H2","OC1CCCC(CC1)N1C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl","ABMDTOMOTGRFFA-UHFFFAOYSA-N","InChI=1S/C15H13Cl4NO3/c16-10-8-9(11(17)13(19)12(10)18)15(23)20(14(8)22)6-2-1-3-7(21)5-4-6/h6-7,21H,1-5H2","OC1CCCC(CC1)N1C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl","C15H13Cl4N1O3",4.56699999999999,0,394.964954126,395.972230578,417.954175206,412.998779684,393.957677674,453.978807041999]
["BTM693",null,null,"ABMHIMDWVOGFSZ-UHFFFAOYSA-N","InChI=1S/C18H32Br4O3/c1-13(23)8-7-10-15(20)17(22)12-16(21)14(19)9-5-3-2-4-6-11-18(24)25/h13-17,23H,2-12H2,1H3,(H,24,25)","CC(CCCC(C(CC(C(CCCCCCCC(=O)O)Br)Br)Br)Br)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2E1;CYP3A4",30253,"9,10,12,13-tetrabromooctadecanoic acid","1794-89-4","HTORNZPNCYXGMR-UHFFFAOYSA-N","ABMHIMDWVOGFSZ-UHFFFAOYSA-N","InChI=1S/C18H32Br4O3/c1-13(23)8-7-10-15(20)17(22)12-16(21)14(19)9-5-3-2-4-6-11-18(24)25/h13-17,23H,2-12H2,1H3,(H,24,25)","CC(CCCC(C(CC(C(CCCCCCCC(=O)O)Br)Br)Br)Br)O","ABMHIMDWVOGFSZ-UHFFFAOYSA-N","InChI=1S/C18H32Br4O3/c1-13(23)8-7-10-15(20)17(22)12-16(21)14(19)9-5-3-2-4-6-11-18(24)25/h13-17,23H,2-12H2,1H3,(H,24,25)","CC(CCCC(C(CC(C(CCCCCCCC(=O)O)Br)Br)Br)Br)O","C18H32Br4O3",7.62199999999999,0,611.908496484,612.915772936,634.897717564,629.942322042,610.901220032,670.9223494]
["BTM694",null,null,"ABMLMBLPVMVMSS-UHFFFAOYSA-N","InChI=1S/C31H39N5O4/c1-4-5-14-28(38)36(29(21(2)3)31(39)40-20-24-10-6-9-13-27(24)37)19-22-15-17-23(18-16-22)25-11-7-8-12-26(25)30-32-34-35-33-30/h6-13,15-18,21,29-30,32-35,37H,4-5,14,19-20H2,1-3H3","CCCCC(=O)N(C(C(=O)OCc1ccccc1O)C(C)C)Cc1ccc(cc1)c1ccccc1C1NNNN1","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C9;CYP3A4","17778;17779","Valsartan benzyl ester","137863-20-8","VXKKFWDUSKMRNO-UHFFFAOYSA-N","ABMLMBLPVMVMSS-UHFFFAOYSA-N","InChI=1S/C31H39N5O4/c1-4-5-14-28(38)36(29(21(2)3)31(39)40-20-24-10-6-9-13-27(24)37)19-22-15-17-23(18-16-22)25-11-7-8-12-26(25)30-32-34-35-33-30/h6-13,15-18,21,29-30,32-35,37H,4-5,14,19-20H2,1-3H3","CCCCC(=O)N(C(C(=O)OCc1ccccc1O)C(C)C)Cc1ccc(cc1)c1ccccc1C1NNNN1","ABMLMBLPVMVMSS-UHFFFAOYSA-N","InChI=1S/C31H39N5O4/c1-4-5-14-28(38)36(29(21(2)3)31(39)40-20-24-10-6-9-13-27(24)37)19-22-15-17-23(18-16-22)25-11-7-8-12-26(25)30-32-34-35-33-30/h6-13,15-18,21,29-30,32-35,37H,4-5,14,19-20H2,1-3H3","CCCCC(=O)N(C(C(=O)OCc1ccccc1O)C(C)C)Cc1ccc(cc1)c1ccccc1C1NNNN1","C31H39N5O4",7.34699999999999,0,545.300204778,546.30748123,568.289425858,563.334030336,544.292928326,604.314057694]
["BTM695","2-BROMO-4-METHYL-6-NITROPHENOL","20039-91-2","ABMPSIRCVCUHLO-UHFFFAOYSA-N","InChI=1S/C7H6BrNO3/c1-4-2-5(8)7(10)6(3-4)9(11)12/h2-3,10H,1H3","Cc1cc(Br)c(c(c1)N(=O)=O)O","BTMR1047;BTMR1040","Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2C19;CYP2E1",75568,"3-Bromo-5-nitrotoluene","52488-28-5","MWFDNXJPZUOTJB-UHFFFAOYSA-N","ABMPSIRCVCUHLO-UHFFFAOYSA-N","InChI=1S/C7H6BrNO3/c1-4-2-5(8)7(10)6(3-4)9(11)12/h2-3,10H,1H3","Cc1cc(Br)c(c(c1)[N+](=O)[O-])O","ABMPSIRCVCUHLO-UHFFFAOYSA-N","InChI=1S/C7H6BrNO3/c1-4-2-5(8)7(10)6(3-4)9(11)12/h2-3,10H,1H3","Cc1cc(Br)c(c(c1)[N+](=O)[O-])O","C7H6Br1N1O3",3.60099999999999,0,230.953105962,231.960382414,253.942327042,248.98693152,229.94582951,289.966958877999]
["BTM696",null,null,"ABMRNIGSIMMVNS-UHFFFAOYSA-N","InChI=1S/C10H15ClO4S/c1-9(2)6-3-4-10(9,5-16(11,14)15)8(13)7(6)12/h6-7,12H,3-5H2,1-2H3","OC1C2CCC(C1=O)(C2(C)C)CS(=O)(=O)Cl","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP3A4",36398,"D-2-oxobornane-10-sulphonyl chloride","21286-54-4","BGABKEVTHIJBIW-UHFFFAOYSA-N","ABMRNIGSIMMVNS-UHFFFAOYSA-N","InChI=1S/C10H15ClO4S/c1-9(2)6-3-4-10(9,5-16(11,14)15)8(13)7(6)12/h6-7,12H,3-5H2,1-2H3","OC1C2CCC(C1=O)(C2(C)C)CS(=O)(=O)Cl","ABMRNIGSIMMVNS-UHFFFAOYSA-N","InChI=1S/C10H15ClO4S/c1-9(2)6-3-4-10(9,5-16(11,14)15)8(13)7(6)12/h6-7,12H,3-5H2,1-2H3","OC1C2CCC(C1=O)(C2(C)C)CS(=O)(=O)Cl","C10H15Cl1O4S1",0.957,0,266.0379574,267.045233852,289.02717848,284.071782958,265.030680948,325.051810316]
["BTM697","2-Hexylphenol","3226-32-2","ABMULKFGWTYIIK-UHFFFAOYSA-N","InChI=1S/C12H18O/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10,13H,2-5,8H2,1H3","CCCCCCc1ccccc1O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP3A4;CYP2D6",5237,"Benzene, hexyl-","1077-16-3","LTEQMZWBSYACLV-UHFFFAOYSA-N","ABMULKFGWTYIIK-UHFFFAOYSA-N","InChI=1S/C12H18O/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10,13H,2-5,8H2,1H3","CCCCCCc1ccccc1O","ABMULKFGWTYIIK-UHFFFAOYSA-N","InChI=1S/C12H18O/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10,13H,2-5,8H2,1H3","CCCCCCc1ccccc1O","C12H18O1",4.582,0,178.135765196,179.143041648,201.124986276,196.169590754,177.128488744,237.149618111999]
["BTM698",null,null,"ABMVCMWOGRHSDW-UHFFFAOYSA-N","InChI=1S/C25H29NO5/c1-17(27)30-22-12-8-18(9-13-22)14-23(19-6-4-3-5-7-19)24(28)31-25(29)15-20-10-11-21(16-25)26(20)2/h3-9,12-13,20-21,23,29H,10-11,14-16H2,1-2H3","CC(=O)Oc1ccc(cc1)CC(C(=O)OC1(O)CC2CCC(C1)N2C)c1ccccc1","BTMR1069","Hydroxylation of alicyclic secondary carbon","CYP2D6",25073,"tropodifene","15790-02-0","WYYRXLABEPJODI-UHFFFAOYSA-N","ABMVCMWOGRHSDW-UHFFFAOYSA-N","InChI=1S/C25H29NO5/c1-17(27)30-22-12-8-18(9-13-22)14-23(19-6-4-3-5-7-19)24(28)31-25(29)15-20-10-11-21(16-25)26(20)2/h3-9,12-13,20-21,23,29H,10-11,14-16H2,1-2H3","CC(=O)Oc1ccc(cc1)CC(C(=O)OC1(O)CC2CCC(C1)N2C)c1ccccc1","ABMVCMWOGRHSDW-UHFFFAOYSA-N","InChI=1S/C25H29NO5/c1-17(27)30-22-12-8-18(9-13-22)14-23(19-6-4-3-5-7-19)24(28)31-25(29)15-20-10-11-21(16-25)26(20)2/h3-9,12-13,20-21,23,29H,10-11,14-16H2,1-2H3","CC(=O)Oc1ccc(cc1)CC(C(=O)OC1(O)CC2CCC(C1)N2C)c1ccccc1","C25H29N1O5",4.041,0,423.204573038,424.21184949,446.193794118,441.238398596,422.197296586,482.218425953999]
["BTM699",null,null,"ABMVKAZSPDXDJM-UHFFFAOYSA-N","InChI=1S/C28H42O2/c1-25(2,3)18-27(7,8)21-10-14-23(15-11-21)30-24-16-12-22(13-17-24)28(9,20-29)19-26(4,5)6/h10-17,29H,18-20H2,1-9H3","OCC(c1ccc(cc1)Oc1ccc(cc1)C(CC(C)(C)C)(C)C)(CC(C)(C)C)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",1136,"Bis(4-(1,1,3,3-tetramethylbutyl)phenyl) ether","101-58-6","AJDONJVWDSZZQF-UHFFFAOYSA-N","ABMVKAZSPDXDJM-UHFFFAOYSA-N","InChI=1S/C28H42O2/c1-25(2,3)18-27(7,8)21-10-14-23(15-11-21)30-24-16-12-22(13-17-24)28(9,20-29)19-26(4,5)6/h10-17,29H,18-20H2,1-9H3","OCC(c1ccc(cc1)Oc1ccc(cc1)C(CC(C)(C)C)(C)C)(CC(C)(C)C)C","ABMVKAZSPDXDJM-UHFFFAOYSA-N","InChI=1S/C28H42O2/c1-25(2,3)18-27(7,8)21-10-14-23(15-11-21)30-24-16-12-22(13-17-24)28(9,20-29)19-26(4,5)6/h10-17,29H,18-20H2,1-9H3","OCC(c1ccc(cc1)Oc1ccc(cc1)C(CC(C)(C)C)(C)C)(CC(C)(C)C)C","C28H42O2",9.665,0,410.318480584,411.325757036,433.307701664,428.352306142,409.311204132,469.3323335]
["BTM700",null,null,"ABNARFLVOCHMGZ-UHFFFAOYSA-N","InChI=1S/C14H18N2O5/c1-3-20-13(18)11(14(19)21-4-2)8-15-12-7-5-6-10(9-17)16-12/h5-8,11,17H,3-4,9H2,1-2H3","CCOC(=O)C(C(=O)OCC)C=Nc1cccc(n1)CO","BTMR1058","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring","CYP1A2;CYP2C19;CYP2D6;CYP3A4",15076,"Diethyl (((6-methyl-2-pyridyl)amino)methylene)malonate","13250-95-8","JSTWBHBDJIVGRU-UHFFFAOYSA-N","ABNARFLVOCHMGZ-UHFFFAOYSA-N","InChI=1S/C14H18N2O5/c1-3-20-13(18)11(14(19)21-4-2)8-15-12-7-5-6-10(9-17)16-12/h5-8,11,17H,3-4,9H2,1-2H3","CCOC(=O)C(C(=O)OCC)C=Nc1cccc(n1)CO","ABNARFLVOCHMGZ-UHFFFAOYSA-N","InChI=1S/C14H18N2O5/c1-3-20-13(18)11(14(19)21-4-2)8-15-12-7-5-6-10(9-17)16-12/h5-8,11,17H,3-4,9H2,1-2H3","CCOC(=O)C(C(=O)OCC)C=Nc1cccc(n1)CO","C14H18N2O5",1.354,0,294.121571696,295.128848148,317.110792776,312.155397254,293.114295244,353.135424612]
["BTM701",null,null,"ABNATFAOPXDZMP-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c12-10-6-9(13-7-11-10)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2","OC1NCOC(C1)c1ccccc1","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2A6;CYP2D6;CYP3A4",33802,"Tetrahydro-6-phenyl-2H-1,3-oxazine","19798-93-7","NXRSRCLQERAMPF-UHFFFAOYSA-N","ABNATFAOPXDZMP-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c12-10-6-9(13-7-11-10)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2","OC1NCOC(C1)c1ccccc1","ABNATFAOPXDZMP-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c12-10-6-9(13-7-11-10)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2","OC1NCOC(C1)c1ccccc1","C10H13N1O2",1.197,0,179.094628666,180.101905118,202.083849746,197.128454224,178.087352214,238.108481581999]
["BTM702",null,null,"ABNCYCFVSTUSSK-UHFFFAOYSA-N","InChI=1S/C8H16O3/c1-2-3-5-10-7-8-11-6-4-9/h4H,2-3,5-8H2,1H3","CCCCOCCOCC=O","BTMR1129","O-Dealkylation of dialkylether","CYP3A4;CYP2C9;CYP2C19","139339;72994","1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol (EINECS);Piperonyl butoxide","94158-62-0;51-03-6","AGXPCTAFKVXMEO-UHFFFAOYSA-N;FIPWRIJSWJWJAI-UHFFFAOYSA-N","ABNCYCFVSTUSSK-UHFFFAOYSA-N","InChI=1S/C8H16O3/c1-2-3-5-10-7-8-11-6-4-9/h4H,2-3,5-8H2,1H3","CCCCOCCOCC=O","ABNCYCFVSTUSSK-UHFFFAOYSA-N","InChI=1S/C8H16O3/c1-2-3-5-10-7-8-11-6-4-9/h4H,2-3,5-8H2,1H3","CCCCOCCOCC=O","C8H16O3",0.976,0,160.109944372,161.117220824,183.099165452,178.14376993,159.10266792,219.123797288]
["BTM703",null,null,"ABNDDXFCPJMSDW-UHFFFAOYSA-N","InChI=1S/C12H16N2O/c15-10-1-2-11-9(7-10)3-5-14-6-4-13-8-12(11)14/h1-2,7,12-13,15H,3-6,8H2","Oc1ccc2c(c1)CCN1C2CNCC1","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4",75364,"AZAQUINZOLE","5234-86-6","SCVCXWHEHAKJCG-UHFFFAOYSA-N","ABNDDXFCPJMSDW-UHFFFAOYSA-N","InChI=1S/C12H16N2O/c15-10-1-2-11-9(7-10)3-5-14-6-4-13-8-12(11)14/h1-2,7,12-13,15H,3-6,8H2","Oc1ccc2c(c1)CCN1C2CNCC1","ABNDDXFCPJMSDW-UHFFFAOYSA-N","InChI=1S/C12H16N2O/c15-10-1-2-11-9(7-10)3-5-14-6-4-13-8-12(11)14/h1-2,7,12-13,15H,3-6,8H2","Oc1ccc2c(c1)CCN1C2CNCC1","C12H16N2O1",0.72,0,204.126263152,205.133539604,227.115484232,222.16008871,203.1189867,263.140116068]
["BTM704",null,null,"ABNFLZWEDFFILX-UHFFFAOYSA-N","InChI=1S/C11H14N2O5/c1-18-11(17)13-9-3-2-7(15)6-8(9)10(16)12-4-5-14/h2-3,6,14-15H,4-5H2,1H3,(H,12,16)(H,13,17)","OCCN=C(c1cc(O)ccc1N=C(OC)O)O","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP3A4",126854,"Methyl (2-(((2-hydroxyethyl)amino)carbonyl)phenyl)-carbamate","85098-72-2","PEJQHMBMVSONRN-UHFFFAOYSA-N","ABNFLZWEDFFILX-UHFFFAOYSA-N","InChI=1S/C11H14N2O5/c1-18-11(17)13-9-3-2-7(15)6-8(9)10(16)12-4-5-14/h2-3,6,14-15H,4-5H2,1H3,(H,12,16)(H,13,17)","OCCN=C(c1cc(O)ccc1N=C(OC)O)O","ABNFLZWEDFFILX-UHFFFAOYSA-N","InChI=1S/C11H14N2O5/c1-18-11(17)13-9-3-2-7(15)6-8(9)10(16)12-4-5-14/h2-3,6,14-15H,4-5H2,1H3,(H,12,16)(H,13,17)","OCCN=C(c1cc(O)ccc1N=C(OC)O)O","C11H14N2O5",0.457,0,254.090271568,255.09754802,277.079492648,272.124097126,253.082995116,313.104124484]
["BTM705",null,null,"ABNGTHFPXRLZLZ-UHFFFAOYSA-N","InChI=1S/C18H15ClNO7P/c1-26-17-9-12(19)3-5-15(17)20-18(22)14-7-11-6-13(21)4-2-10(11)8-16(14)27-28(23,24)25/h2-9,21H,1H3,(H,20,22)(H2,23,24,25)","COc1cc(Cl)ccc1N=C(c1cc2cc(O)ccc2cc1OP(=O)(O)O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",125093,"N-(4-Chloro-2-methoxyphenyl)-3-(phosphonooxy)naphthalene-2-carboxamide","84522-16-7","MTECNYYSWQTZLS-UHFFFAOYSA-N","ABNGTHFPXRLZLZ-UHFFFAOYSA-N","InChI=1S/C18H15ClNO7P/c1-26-17-9-12(19)3-5-15(17)20-18(22)14-7-11-6-13(21)4-2-10(11)8-16(14)27-28(23,24)25/h2-9,21H,1H3,(H,20,22)(H2,23,24,25)","COc1cc(Cl)ccc1N=C(c1cc2cc(O)ccc2cc1OP(=O)(O)O)O","ABNGTHFPXRLZLZ-UHFFFAOYSA-N","InChI=1S/C18H15ClNO7P/c1-26-17-9-12(19)3-5-15(17)20-18(22)14-7-11-6-13(21)4-2-10(11)8-16(14)27-28(23,24)25/h2-9,21H,1H3,(H,20,22)(H2,23,24,25)","COc1cc(Cl)ccc1N=C(c1cc2cc(O)ccc2cc1OP(=O)(O)O)O","C18H15Cl1N1O7P1",2.859,0,423.02746603,424.034742482,446.01668711,441.061291588,422.020189578,482.041318946]
["BTM706",null,null,"ABNHKFFASALJOI-UHFFFAOYSA-N","InChI=1S/C17H16Cl2N2O5/c1-10(17(23)21-15(22)6-7-24-21)25-12-2-4-13(5-3-12)26-16-14(19)8-11(18)9-20-16/h2-5,8-10,15,22H,6-7H2,1H3","Clc1cnc(c(c1)Cl)Oc1ccc(cc1)OC(C(=O)N1OCCC1O)C","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2C9;CYP2D6;CYP3A4",130274,"ISOXAPYRIFOP","87757-18-4","ANFHKXSOSRDDRQ-UHFFFAOYSA-N","ABNHKFFASALJOI-UHFFFAOYSA-N","InChI=1S/C17H16Cl2N2O5/c1-10(17(23)21-15(22)6-7-24-21)25-12-2-4-13(5-3-12)26-16-14(19)8-11(18)9-20-16/h2-5,8-10,15,22H,6-7H2,1H3","Clc1cnc(c(c1)Cl)Oc1ccc(cc1)OC(C(=O)N1OCCC1O)C","ABNHKFFASALJOI-UHFFFAOYSA-N","InChI=1S/C17H16Cl2N2O5/c1-10(17(23)21-15(22)6-7-24-21)25-12-2-4-13(5-3-12)26-16-14(19)8-11(18)9-20-16/h2-5,8-10,15,22H,6-7H2,1H3","Clc1cnc(c(c1)Cl)Oc1ccc(cc1)OC(C(=O)N1OCCC1O)C","C17H16Cl2N2O5",3.92899999999999,0,398.043627052,399.050903504,421.032848132,416.07745261,397.0363506,457.057479967999]
["BTM707",null,null,"ABNKZOXFLJMDOM-UHFFFAOYSA-N","InChI=1S/C18H16O4/c1-11-9-14(10-12(2)16(11)19)17(20)18(21)8-7-13-5-3-4-6-15(13)22-18/h3-10,19,21H,1-2H3","O=C(C1(O)C=Cc2c(O1)cccc2)c1cc(C)c(c(c1)C)O","BTMR0052;BTMR1131","O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon","CYP2C9;CYP2D6;CYP3A4",100356,"2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-2-benzopyrone hydrochloride","67652-33-9","GZFXWQJOUHLCDE-UHFFFAOYSA-N","ABNKZOXFLJMDOM-UHFFFAOYSA-N","InChI=1S/C18H16O4/c1-11-9-14(10-12(2)16(11)19)17(20)18(21)8-7-13-5-3-4-6-15(13)22-18/h3-10,19,21H,1-2H3","O=C(C1(O)C=Cc2c(O1)cccc2)c1cc(C)c(c(c1)C)O","ABNKZOXFLJMDOM-UHFFFAOYSA-N","InChI=1S/C18H16O4/c1-11-9-14(10-12(2)16(11)19)17(20)18(21)8-7-13-5-3-4-6-15(13)22-18/h3-10,19,21H,1-2H3","O=C(C1(O)C=Cc2c(O1)cccc2)c1cc(C)c(c(c1)C)O","C18H16O4",3.018,0,296.104858992,297.112135444,319.094080072,314.13868455,295.09758254,355.118711908]
["BTM708",null,null,"ABNLDRZCTBVRFE-UHFFFAOYSA-N","InChI=1S/C22H23NO3/c23-13-12-17-10-11-21(26-16-19-8-4-5-9-20(19)24)22(14-17)25-15-18-6-2-1-3-7-18/h1-11,14,24H,12-13,15-16,23H2","NCCc1ccc(c(c1)OCc1ccccc1)OCc1ccccc1O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP3A4;CYP2D6",28130,"3,4-bis(benzyloxy)phenethylamine hydrochloride","1699-56-5","JXPQMHIXNPWEEK-UHFFFAOYSA-N","ABNLDRZCTBVRFE-UHFFFAOYSA-N","InChI=1S/C22H23NO3/c23-13-12-17-10-11-21(26-16-19-8-4-5-9-20(19)24)22(14-17)25-15-18-6-2-1-3-7-18/h1-11,14,24H,12-13,15-16,23H2","NCCc1ccc(c(c1)OCc1ccccc1)OCc1ccccc1O","ABNLDRZCTBVRFE-UHFFFAOYSA-N","InChI=1S/C22H23NO3/c23-13-12-17-10-11-21(26-16-19-8-4-5-9-20(19)24)22(14-17)25-15-18-6-2-1-3-7-18/h1-11,14,24H,12-13,15-16,23H2","NCCc1ccc(c(c1)OCc1ccccc1)OCc1ccccc1O","C22H23N1O3",3.878,0,349.167793606,350.175070058,372.157014686,367.201619164,348.160517154,408.181646522]
["BTM709",null,null,"ABNLLEBLFZNJDM-UHFFFAOYSA-N","InChI=1S/C9H13NO/c1-6-3-7(2)9(11)8(4-6)5-10/h3,6,8-9,11H,4H2,1-2H3","N#CC1CC(C)C=C(C1O)C","BTMR1091;BTMR1068;BTMR0071","Allylic hydroxylation;Hydroxylation of alicyclic secondary carbon","CYP2C19;CYP2D6",99512,"3,5-DIMETHYL CYCLOHEXENECARBONITRILE","66848-40-6","PHYAMLKALRTMOP-UHFFFAOYSA-N","ABNLLEBLFZNJDM-UHFFFAOYSA-N","InChI=1S/C9H13NO/c1-6-3-7(2)9(11)8(4-6)5-10/h3,6,8-9,11H,4H2,1-2H3","N#CC1CC(C)C=C(C1O)C","ABNLLEBLFZNJDM-UHFFFAOYSA-N","InChI=1S/C9H13NO/c1-6-3-7(2)9(11)8(4-6)5-10/h3,6,8-9,11H,4H2,1-2H3","N#CC1CC(C)C=C(C1O)C","C9H13N1O1",0.597,0,151.099714046,152.106990498,174.088935126,169.133539604,150.092437594,210.113566962]
["BTM710",null,null,"ABNMCDFSQZXHSA-UHFFFAOYSA-N","InChI=1S/C16H18N2O4/c1-16(2)15(21)14(18-5-3-4-13(18)20)10-6-9(8-17)11(19)7-12(10)22-16/h6-7,14-15,19,21H,3-5H2,1-2H3","N#Cc1cc2c(cc1O)OC(C(C2N1CCCC1=O)O)(C)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C19;CYP2D6;CYP3A4","140865;140841","Levcromakalim;Cromakalim","94535-50-9;94470-67-4","TVZCRIROJQEVOT-UHFFFAOYSA-N","ABNMCDFSQZXHSA-UHFFFAOYSA-N","InChI=1S/C16H18N2O4/c1-16(2)15(21)14(18-5-3-4-13(18)20)10-6-9(8-17)11(19)7-12(10)22-16/h6-7,14-15,19,21H,3-5H2,1-2H3","N#Cc1cc2c(cc1O)OC(C(C2N1CCCC1=O)O)(C)C","ABNMCDFSQZXHSA-UHFFFAOYSA-N","InChI=1S/C16H18N2O4/c1-16(2)15(21)14(18-5-3-4-13(18)20)10-6-9(8-17)11(19)7-12(10)22-16/h6-7,14-15,19,21H,3-5H2,1-2H3","N#Cc1cc2c(cc1O)OC(C(C2N1CCCC1=O)O)(C)C","C16H18N2O4",0.87,0,302.126657076,303.133933528,325.115878156,320.160482634,301.119380624,361.140509992]
["BTM711",null,null,"ABNMCPCHIRELGU-UHFFFAOYSA-N","InChI=1S/C27H36N2O6/c1-28(27(31)21-11-19-14-24(34-4)25(35-5)16-20(19)21)8-6-9-29-10-7-17-12-22(32-2)23(33-3)13-18(17)15-26(29)30/h12-14,16,21,27,31H,6-11,15H2,1-5H3","COc1cc2CC(c2cc1OC)C(N(CCCN1CCc2c(CC1=O)cc(c(c2)OC)OC)C)O","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2C19;CYP2D6",24288,"Ivabradine","155974-00-8","ACRHBAYQBXXRTO-UHFFFAOYSA-N","ABNMCPCHIRELGU-UHFFFAOYSA-N","InChI=1S/C27H36N2O6/c1-28(27(31)21-11-19-14-24(34-4)25(35-5)16-20(19)21)8-6-9-29-10-7-17-12-22(32-2)23(33-3)13-18(17)15-26(29)30/h12-14,16,21,27,31H,6-11,15H2,1-5H3","COc1cc2CC(c2cc1OC)C(N(CCCN1CCc2c(CC1=O)cc(c(c2)OC)OC)C)O","ABNMCPCHIRELGU-UHFFFAOYSA-N","InChI=1S/C27H36N2O6/c1-28(27(31)21-11-19-14-24(34-4)25(35-5)16-20(19)21)8-6-9-29-10-7-17-12-22(32-2)23(33-3)13-18(17)15-26(29)30/h12-14,16,21,27,31H,6-11,15H2,1-5H3","COc1cc2CC(c2cc1OC)C(N(CCCN1CCc2c(CC1=O)cc(c(c2)OC)OC)C)O","C27H36N2O6",1.87899999999999,0,484.257336892,485.264613344,507.246557972,502.29116245,483.25006044,543.271189808]
["BTM712","2,4-dihydroxy-6-methoxybenzaldehyde",null,"ABNNGIOYMQTQQO-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-8-3-5(10)2-7(11)6(8)4-9/h2-4,10-11H,1H3","COc1cc(O)cc(c1C=O)O","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C9;CYP2D6",108576,"6-Methoxysalicylaldehyde","700-44-7","DZJPDDVDKXHRLF-UHFFFAOYSA-N","ABNNGIOYMQTQQO-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-8-3-5(10)2-7(11)6(8)4-9/h2-4,10-11H,1H3","COc1cc(O)cc(c1C=O)O","ABNNGIOYMQTQQO-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-8-3-5(10)2-7(11)6(8)4-9/h2-4,10-11H,1H3","COc1cc(O)cc(c1C=O)O","C8H8O4",1.24999999999999,0,168.042258736,169.049535188,191.031479816,186.076084294,167.034982284,227.056111651999]
["BTM713",null,null,"ABNNHXHRDPEIDG-UHFFFAOYSA-N","InChI=1S/C8H16N2O2/c1-7(2)8(11)9-5-6-10(3,4)12/h1,5-6H2,2-4H3,(H,9,11)","CC(=C)C(=NCCN(=O)(C)C)O","BTMR1100","N-Oxidation of aliphatic tertiary amine","CYP2D6;CYP3A4",14034,"N-(2-(Dimethylamino)ethyl)methacrylamide","13081-44-2","DCBBWYIVFRLKCD-UHFFFAOYSA-N","ABNNHXHRDPEIDG-UHFFFAOYSA-N","InChI=1S/C8H16N2O2/c1-7(2)8(11)9-5-6-10(3,4)12/h1,5-6H2,2-4H3,(H,9,11)","CC(=C)C(=NCCN(=O)(C)C)O","ABNNHXHRDPEIDG-UHFFFAOYSA-N","InChI=1S/C8H16N2O2/c1-7(2)8(11)9-5-6-10(3,4)12/h1,5-6H2,2-4H3,(H,9,11)","CC(=C)C(=NCCN(=O)(C)C)O","C8H16N2O2",-0.27,0,172.121177772,173.128454224,195.110398852,190.15500333,171.11390132,231.135030687999]
["BTM714",null,null,"ABNOCOPGPAZSMX-UHFFFAOYSA-N","InChI=1S/C17H20O3/c1-11(2)9-15(12-3-6-14(18)7-4-12)13-5-8-16(19)17(20)10-13/h3-8,10-11,15,18-20H,9H2,1-2H3","Oc1ccc(cc1)C(c1ccc(c(c1)O)O)CC(C)C","BTMR1037","O-Hydroxylation of phenol","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",35716,"4,4'-(3-Methylbutane-1,1-diyl)diphenol","2081-32-5","SRFHDEQOIMRMHH-UHFFFAOYSA-N","ABNOCOPGPAZSMX-UHFFFAOYSA-N","InChI=1S/C17H20O3/c1-11(2)9-15(12-3-6-14(18)7-4-12)13-5-8-16(19)17(20)10-13/h3-8,10-11,15,18-20H,9H2,1-2H3","Oc1ccc(cc1)C(c1ccc(c(c1)O)O)CC(C)C","ABNOCOPGPAZSMX-UHFFFAOYSA-N","InChI=1S/C17H20O3/c1-11(2)9-15(12-3-6-14(18)7-4-12)13-5-8-16(19)17(20)10-13/h3-8,10-11,15,18-20H,9H2,1-2H3","Oc1ccc(cc1)C(c1ccc(c(c1)O)O)CC(C)C","C17H20O3",5.002,0,272.1412445,273.148520952,295.13046558,290.175070058,271.133968048,331.155097416]
["BTM715",null,null,"ABNPUWMGIRYHKX-UHFFFAOYSA-N","InChI=1S/C21H23BrFNO4/c22-17-7-5-16(6-8-17)21(28,14-20(26)27)11-13-24-12-1-2-19(25)15-3-9-18(23)10-4-15/h3-10,24,28H,1-2,11-14H2,(H,26,27)","OC(=O)CC(c1ccc(cc1)Br)(CCNCCCC(=O)c1ccc(cc1)F)O","BTMR1188","Ring opening of N-substituted piperidine","CYP3A4",3688,"Bromperidol","10457-90-6","RKLNONIVDFXQRX-UHFFFAOYSA-N","ABNPUWMGIRYHKX-UHFFFAOYSA-N","InChI=1S/C21H23BrFNO4/c22-17-7-5-16(6-8-17)21(28,14-20(26)27)11-13-24-12-1-2-19(25)15-3-9-18(23)10-4-15/h3-10,24,28H,1-2,11-14H2,(H,26,27)","OC(=O)CC(c1ccc(cc1)Br)(CCNCCCC(=O)c1ccc(cc1)F)O","ABNPUWMGIRYHKX-UHFFFAOYSA-N","InChI=1S/C21H23BrFNO4/c22-17-7-5-16(6-8-17)21(28,14-20(26)27)11-13-24-12-1-2-19(25)15-3-9-18(23)10-4-15/h3-10,24,28H,1-2,11-14H2,(H,26,27)","OC(=O)CC(c1ccc(cc1)Br)(CCNCCCC(=O)c1ccc(cc1)F)O","C21H23Br1F1N1O4",3.34899999999999,0,451.079449326,452.086725778,474.068670406,469.113274884,450.072172874,510.093302242]
["BTM716",null,null,"ABNQJMPWFFXYOF-UHFFFAOYSA-N","InChI=1S/C15H12F3N3O5/c16-15(17,18)9-4-7(5-10(22)12(9)25)21-13-8(2-1-3-19-13)14(26)20-6-11(23)24/h1-5,22,25H,6H2,(H,19,21)(H,20,26)(H,23,24)","OC(=O)CN=C(c1cccnc1Nc1cc(O)c(c(c1)C(F)(F)F)O)O","BTMR1045;BTMR1037","Hydroxylation of benzene on carbon ortho to electron donating group;O-Hydroxylation of phenol","CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",43842,"Niflumic acid met 21 -355","253594-54-6","YBDJPDJWFKACCA-UHFFFAOYSA-N","ABNQJMPWFFXYOF-UHFFFAOYSA-N","InChI=1S/C15H12F3N3O5/c16-15(17,18)9-4-7(5-10(22)12(9)25)21-13-8(2-1-3-19-13)14(26)20-6-11(23)24/h1-5,22,25H,6H2,(H,19,21)(H,20,26)(H,23,24)","OC(=O)CN=C(c1cccnc1Nc1cc(O)c(c(c1)C(F)(F)F)O)O","ABNQJMPWFFXYOF-UHFFFAOYSA-N","InChI=1S/C15H12F3N3O5/c16-15(17,18)9-4-7(5-10(22)12(9)25)21-13-8(2-1-3-19-13)14(26)20-6-11(23)24/h1-5,22,25H,6H2,(H,19,21)(H,20,26)(H,23,24)","OC(=O)CN=C(c1cccnc1Nc1cc(O)c(c(c1)C(F)(F)F)O)O","C15H12F3N3O5",0.106,0,371.072905114,372.080181566,394.062126194,389.106730672,370.065628662,430.086758029999]
["BTM717",null,null,"ABNQSLSOFYAGHU-UHFFFAOYSA-N","InChI=1S/C12H15NO3/c1-4-13(3)12(15)16-11-7-5-6-10(8-11)9(2)14/h5-8H,4H2,1-3H3","CCN(C(=O)Oc1cccc(c1)C(=O)C)C","BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",11803,"Rivastigmine","123441-03-2","XSVMFMHYUFZWBK-UHFFFAOYSA-N","ABNQSLSOFYAGHU-UHFFFAOYSA-N","InChI=1S/C12H15NO3/c1-4-13(3)12(15)16-11-7-5-6-10(8-11)9(2)14/h5-8H,4H2,1-3H3","CCN(C(=O)Oc1cccc(c1)C(=O)C)C","ABNQSLSOFYAGHU-UHFFFAOYSA-N","InChI=1S/C12H15NO3/c1-4-13(3)12(15)16-11-7-5-6-10(8-11)9(2)14/h5-8H,4H2,1-3H3","CCN(C(=O)Oc1cccc(c1)C(=O)C)C","C12H15N1O3",1.889,0,221.10519335,222.112469802,244.09441443,239.139018908,220.097916898,280.119046266]
["BTM718",null,null,"ABNVLADBXGBLJY-YURCAUBZSA-N","InChI=1S/C30H22N6O12S3/c31-24-14-19(9-12-25(24)34-35-30-23-2-1-3-27(49(40,41)42)22(23)11-13-26(30)37)32-33-20-8-6-17(28(15-20)50(43,44)45)4-5-18-7-10-21(36(38)39)16-29(18)51(46,47)48/h1-16,37H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)/b5-4+,33-32+,35-34+","OS(=O)(=O)c1cccc2c1ccc(c2/N=N/c1ccc(cc1N)/N=N/c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N(=O)=O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",112189,"Trisodium 5-[[2-amino-4-[[4-[2-(4-nitro-2-sulphonatophenyl)vinyl]-3-sulphonatophenyl]azo]phenyl]azo]naphthalene-1-sulphonate","72496-85-6","CIEPKBRTHOPWSB-UHFFFAOYSA-N","ABNVLADBXGBLJY-YURCAUBZSA-N","InChI=1S/C30H22N6O12S3/c31-24-14-19(9-12-25(24)34-35-30-23-2-1-3-27(49(40,41)42)22(23)11-13-26(30)37)32-33-20-8-6-17(28(15-20)50(43,44)45)4-5-18-7-10-21(36(38)39)16-29(18)51(46,47)48/h1-16,37H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)/b5-4+,33-32+,35-34+","OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(c(c1)N)/N=N/c1c(O)ccc2c1cccc2S(=O)(=O)O)[N+](=O)[O-]","ABNVLADBXGBLJY-UHFFFAOYSA-N","InChI=1S/C30H22N6O12S3/c31-24-14-19(9-12-25(24)34-35-30-23-2-1-3-27(49(40,41)42)22(23)11-13-26(30)37)32-33-20-8-6-17(28(15-20)50(43,44)45)4-5-18-7-10-21(36(38)39)16-29(18)51(46,47)48/h1-16,37H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)","OS(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)N)N=Nc1c(O)ccc2c1cccc2S(=O)(=O)O)[N+](=O)[O-]","C30H22N6O12S3",4.187,0,754.045782394,755.053058846,777.035003474,772.079607952,753.038505942,813.05963531]
["BTM719",null,null,"ABNWSPKKWNVVGP-QURGRASLSA-N","InChI=1S/C20H14N2O5S/c23-16-8-6-14(11-3-1-2-4-12(11)16)21-22-15-7-10-18(28(24,25)26)13-5-9-17-20(27-17)19(13)15/h1-10,17,20,23H,(H,24,25,26)/b22-21+","Oc1ccc(c2c1cccc2)/N=N/c1ccc(c2c1C1OC1C=C2)S(=O)(=O)O","BTMR1027","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",40363,"4-[(4-hydroxy-1-naphthyl)azo]naphthalenesulphonic acid","23481-28-9","GOLZWFYDAGUDPO-UHFFFAOYSA-N","ABNWSPKKWNVVGP-QURGRASLSA-N","InChI=1S/C20H14N2O5S/c23-16-8-6-14(11-3-1-2-4-12(11)16)21-22-15-7-10-18(28(24,25)26)13-5-9-17-20(27-17)19(13)15/h1-10,17,20,23H,(H,24,25,26)/b22-21+","Oc1ccc(c2c1cccc2)/N=N/c1ccc(c2c1C1OC1C=C2)S(=O)(=O)O","ABNWSPKKWNVVGP-UHFFFAOYSA-N","InChI=1S/C20H14N2O5S/c23-16-8-6-14(11-3-1-2-4-12(11)16)21-22-15-7-10-18(28(24,25)26)13-5-9-17-20(27-17)19(13)15/h1-10,17,20,23H,(H,24,25,26)","Oc1ccc(c2c1cccc2)N=Nc1ccc(c2c1C1OC1C=C2)S(=O)(=O)O","C20H14N2O5S1",3.588,0,394.062342298,395.06961875,417.051563378,412.096167856,393.055065846,453.076195213999]
["BTM720",null,null,"ABNYIPMNSVWSGA-UHFFFAOYSA-N","InChI=1S/C8H16O3/c1-3-5-8(10-4-2)11-7-6-9/h3,5,8-9H,4,6-7H2,1-2H3","OCCOC(C=CC)OCC","BTMR1061","Hydroxylation of terminal methyl","CYP2A6;CYP2E1",4584,"1,1-diethoxybut-2-ene","10602-34-3","ZUMISMXLQDKQDS-UHFFFAOYSA-N","ABNYIPMNSVWSGA-UHFFFAOYSA-N","InChI=1S/C8H16O3/c1-3-5-8(10-4-2)11-7-6-9/h3,5,8-9H,4,6-7H2,1-2H3","OCCOC(C=CC)OCC","ABNYIPMNSVWSGA-UHFFFAOYSA-N","InChI=1S/C8H16O3/c1-3-5-8(10-4-2)11-7-6-9/h3,5,8-9H,4,6-7H2,1-2H3","OCCOC(C=CC)OCC","C8H16O3",0.922999999999999,0,160.109944372,161.117220824,183.099165452,178.14376993,159.10266792,219.123797288]
["BTM721",null,null,"ABNZGXVDHBKWDP-UHFFFAOYSA-N","InChI=1S/C27H38N2O10/c1-5-7-8-9-11-18-24(39-20(32)10-6-2)16(4)38-27(36)21(15(3)37-26(18)35)29-25(34)17-12-13-19(31)22(23(17)33)28-14-30/h12-16,18,21,24,31,33H,5-11H2,1-4H3,(H,28,30)(H,29,34)","CCCC(=O)OC1C(C)OC(=O)C(C(OC(=O)C1CCCCCC)C)N=C(c1ccc(c(c1O)N=CO)O)O","BTMR1046;BTMR1047;BTMR1045","Hydroxylation of benzene on carbon ortho to strongly electron donating group;Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of benzene on carbon ortho to electron donating group","CYP3A4",47159,"3-[3-formamidosalicylamido]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl butyrate","27220-57-1","LYDAGTPXPZARPR-UHFFFAOYSA-N","ABNZGXVDHBKWDP-UHFFFAOYSA-N","InChI=1S/C27H38N2O10/c1-5-7-8-9-11-18-24(39-20(32)10-6-2)16(4)38-27(36)21(15(3)37-26(18)35)29-25(34)17-12-13-19(31)22(23(17)33)28-14-30/h12-16,18,21,24,31,33H,5-11H2,1-4H3,(H,28,30)(H,29,34)","CCCC(=O)OC1C(C)OC(=O)C(C(OC(=O)C1CCCCCC)C)N=C(c1ccc(c(c1O)N=CO)O)O","ABNZGXVDHBKWDP-UHFFFAOYSA-N","InChI=1S/C27H38N2O10/c1-5-7-8-9-11-18-24(39-20(32)10-6-2)16(4)38-27(36)21(15(3)37-26(18)35)29-25(34)17-12-13-19(31)22(23(17)33)28-14-30/h12-16,18,21,24,31,33H,5-11H2,1-4H3,(H,28,30)(H,29,34)","CCCC(=O)OC1C(C)OC(=O)C(C(OC(=O)C1CCCCCC)C)N=C(c1ccc(c(c1O)N=CO)O)O","C27H38N2O10",4.949,0,550.252645436,551.259921888,573.241866516,568.286470994,549.245368984,609.266498352]
["BTM722","3-morpholin-4-ylbenzene-1,2-diol",null,"ABOADTAXICLDMU-UHFFFAOYSA-N","InChI=1S/C10H13NO3/c12-9-3-1-2-8(10(9)13)11-4-6-14-7-5-11/h1-3,12-13H,4-7H2","Oc1c(O)cccc1N1CCOCC1","BTMR1037","O-Hydroxylation of phenol","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",47245,"3-Morpholinophenol","27292-49-5","BMGSGGYIUOQZBZ-UHFFFAOYSA-N","ABOADTAXICLDMU-UHFFFAOYSA-N","InChI=1S/C10H13NO3/c12-9-3-1-2-8(10(9)13)11-4-6-14-7-5-11/h1-3,12-13H,4-7H2","Oc1c(O)cccc1N1CCOCC1","ABOADTAXICLDMU-UHFFFAOYSA-N","InChI=1S/C10H13NO3/c12-9-3-1-2-8(10(9)13)11-4-6-14-7-5-11/h1-3,12-13H,4-7H2","Oc1c(O)cccc1N1CCOCC1","C10H13N1O3",1.3,0,195.089543286,196.096819738,218.078764366,213.123368844,194.082266834,254.103396202]
["BTM723",null,null,"ABOFJZUCMOHIBW-QZQOTICOSA-N","InChI=1S/C18H19N5O5/c1-11-9-14(22(7-8-24)6-2-5-19)17-18(28-17)16(11)21-20-13-4-3-12(23(26)27)10-15(13)25/h3-4,9-10,13,17-18,24H,2,6-8H2,1H3/b21-20+","OCCN(C1=CC(=C(C2C1O2)/N=N/C1C=CC(=CC1=O)N(=O)=O)C)CCC#N","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C9;CYP2C19;CYP3A4",15849,"Propanenitrile, 3-[(2-hydroxyethyl)[4-[(2-hydroxy-4-nitrophenyl)azo]-3-methylphenyl]amino]-","13377-98-5","PGSZVBQDMXTRFV-UHFFFAOYSA-N","ABOFJZUCMOHIBW-QZQOTICOSA-N","InChI=1S/C18H19N5O5/c1-11-9-14(22(7-8-24)6-2-5-19)17-18(28-17)16(11)21-20-13-4-3-12(23(26)27)10-15(13)25/h3-4,9-10,13,17-18,24H,2,6-8H2,1H3/b21-20+","OCCN(C1=CC(=C(C2C1O2)/N=N/C1C=CC(=CC1=O)[N+](=O)[O-])C)CCC#N","ABOFJZUCMOHIBW-UHFFFAOYSA-N","InChI=1S/C18H19N5O5/c1-11-9-14(22(7-8-24)6-2-5-19)17-18(28-17)16(11)21-20-13-4-3-12(23(26)27)10-15(13)25/h3-4,9-10,13,17-18,24H,2,6-8H2,1H3","OCCN(C1=CC(=C(C2C1O2)N=NC1C=CC(=CC1=O)[N+](=O)[O-])C)CCC#N","C18H19N5O5",0.614,0,385.138618758,386.14589521,408.127839838,403.172444316,384.131342306,444.152471673999]
["BTM724",null,null,"ABOJFWNJQKTFKP-NVQSTNCTSA-N","InChI=1S/C23H22Cl2N8O6S/c1-10(2)39-23-28-21(25)27-22(29-23)26-13-5-6-17(40(36,37)38)16(8-13)30-31-18-12(4)32-33(20(18)35)19-11(3)7-14(34)9-15(19)24/h5-10,18,34H,1-4H3,(H,36,37,38)(H,26,27,28,29)/b31-30+","CC(Oc1nc(Cl)nc(=Nc2ccc(c(c2)/N=N/C2C(=NN(C2=O)c2c(C)cc(cc2Cl)O)C)S(=O)(=O)O)[nH]1)C","BTMR1039;BTMR1047","Hydroxylation of aromatic carbon meta to halide group;Hydroxylation of benzene on carbon para to electron donating group","CYP2B6;CYP2C9;CYP2C19;CYP3A4;CYP2C8;CYP2D6",131413,"Sodium 4-[[4-chloro-6-isopropoxy-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chloro-6-methylphenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]benzenesulphonate","89923-50-2","MBHGUVULSNCWKZ-UHFFFAOYSA-N","ABOJFWNJQKTFKP-NVQSTNCTSA-N","InChI=1S/C23H22Cl2N8O6S/c1-10(2)39-23-28-21(25)27-22(29-23)26-13-5-6-17(40(36,37)38)16(8-13)30-31-18-12(4)32-33(20(18)35)19-11(3)7-14(34)9-15(19)24/h5-10,18,34H,1-4H3,(H,36,37,38)(H,26,27,28,29)/b31-30+","CC(Oc1nc(Cl)nc(=Nc2ccc(c(c2)/N=N/C2C(=NN(C2=O)c2c(C)cc(cc2Cl)O)C)S(=O)(=O)O)[nH]1)C","ABOJFWNJQKTFKP-UHFFFAOYSA-N","InChI=1S/C23H22Cl2N8O6S/c1-10(2)39-23-28-21(25)27-22(29-23)26-13-5-6-17(40(36,37)38)16(8-13)30-31-18-12(4)32-33(20(18)35)19-11(3)7-14(34)9-15(19)24/h5-10,18,34H,1-4H3,(H,36,37,38)(H,26,27,28,29)","CC(Oc1nc(Cl)nc(=Nc2ccc(c(c2)N=NC2C(=NN(C2=O)c2c(C)cc(cc2Cl)O)C)S(=O)(=O)O)[nH]1)C","C23H22Cl2N8O6S1",4.062,0,608.076006654,609.083283106,631.065227734,626.109832212,607.068730202,667.08985957]
["BTM725",null,null,"ABOJLCGCTUQJGS-UHFFFAOYSA-N","InChI=1S/C14H7ClO4/c15-7-4-5-9(17)12-11(7)13(18)6-2-1-3-8(16)10(6)14(12)19/h1-5,16-17H","Clc1ccc(c2c1C(=O)c1cccc(c1C2=O)O)O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",121707,"9,10-Anthracenedione, 1-chloro-4-hydroxy-","82-42-8","TUZZWPYZPHNFJY-UHFFFAOYSA-N","ABOJLCGCTUQJGS-UHFFFAOYSA-N","InChI=1S/C14H7ClO4/c15-7-4-5-9(17)12-11(7)13(18)6-2-1-3-8(16)10(6)14(12)19/h1-5,16-17H","Clc1ccc(c2c1C(=O)c1cccc(c1C2=O)O)O","ABOJLCGCTUQJGS-UHFFFAOYSA-N","InChI=1S/C14H7ClO4/c15-7-4-5-9(17)12-11(7)13(18)6-2-1-3-8(16)10(6)14(12)19/h1-5,16-17H","Clc1ccc(c2c1C(=O)c1cccc(c1C2=O)O)O","C14H7Cl1O4",2.918,0,274.003286414,275.010562866,296.992507494,292.037111972,272.996009962,333.017139329999]
["BTM726",null,null,"ABOJMZLSAZDSFV-UHFFFAOYSA-N","InChI=1S/C22H31NO4/c1-2-22(20(24)21(25)26)19-18(16-10-6-7-11-17(16)23-19)15(13-27-22)12-14-8-4-3-5-9-14/h3-5,8-9,15-20,23-24H,2,6-7,10-13H2,1H3,(H,25,26)","CCC1(OCC(C2C1NC1C2CCCC1)Cc1ccccc1)C(C(=O)O)O","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP2D6;CYP3A4",7831,"DEXPEMEDOLAC","114030-44-3","BUUODSZYUAZDIF-UHFFFAOYSA-N","ABOJMZLSAZDSFV-UHFFFAOYSA-N","InChI=1S/C22H31NO4/c1-2-22(20(24)21(25)26)19-18(16-10-6-7-11-17(16)23-19)15(13-27-22)12-14-8-4-3-5-9-14/h3-5,8-9,15-20,23-24H,2,6-7,10-13H2,1H3,(H,25,26)","CCC1(OCC(C2C1NC1C2CCCC1)Cc1ccccc1)C(C(=O)O)O","ABOJMZLSAZDSFV-UHFFFAOYSA-N","InChI=1S/C22H31NO4/c1-2-22(20(24)21(25)26)19-18(16-10-6-7-11-17(16)23-19)15(13-27-22)12-14-8-4-3-5-9-14/h3-5,8-9,15-20,23-24H,2,6-7,10-13H2,1H3,(H,25,26)","CCC1(OCC(C2C1NC1C2CCCC1)Cc1ccccc1)C(C(=O)O)O","C22H31N1O4",3.30199999999999,0,373.225308482,374.232584934,396.214529562,391.25913404,372.21803203,432.239161398]
["BTM727",null,null,"ABOJRJXOKDNZJT-UHFFFAOYSA-N","InChI=1S/C12H16O5/c1-15-10-6-4-9(5-7-10)12(14,17-3)8-11(13)16-2/h4-7,14H,8H2,1-3H3","COC(=O)CC(c1ccc(cc1)OC)(OC)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C9;CYP3A4",107417,"Benzenepropanoic acid, ß,4-dimethoxy-, methyl ester","69098-08-4","CDCQKYGCIPUMCF-UHFFFAOYSA-N","ABOJRJXOKDNZJT-UHFFFAOYSA-N","InChI=1S/C12H16O5/c1-15-10-6-4-9(5-7-10)12(14,17-3)8-11(13)16-2/h4-7,14H,8H2,1-3H3","COC(=O)CC(c1ccc(cc1)OC)(OC)O","ABOJRJXOKDNZJT-UHFFFAOYSA-N","InChI=1S/C12H16O5/c1-15-10-6-4-9(5-7-10)12(14,17-3)8-11(13)16-2/h4-7,14H,8H2,1-3H3","COC(=O)CC(c1ccc(cc1)OC)(OC)O","C12H16O5",0.724,0,240.099773612,241.107050064,263.088994692,258.13359917,239.09249716,299.113626528]
["BTM728",null,null,"ABOKCEDAEDDQCD-UHFFFAOYSA-N","InChI=1S/C9H11NO/c10-9-5-7(11)4-6-2-1-3-8(6)9/h4-5,11H,1-3,10H2","Oc1cc(N)c2c(c1)CCC2","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2D6;CYP2E1;CYP3A4",54029,"Indan-4-amine","32202-61-2","RXTJLDXSGNEJIT-UHFFFAOYSA-N","ABOKCEDAEDDQCD-UHFFFAOYSA-N","InChI=1S/C9H11NO/c10-9-5-7(11)4-6-2-1-3-8(6)9/h4-5,11H,1-3,10H2","Oc1cc(N)c2c(c1)CCC2","ABOKCEDAEDDQCD-UHFFFAOYSA-N","InChI=1S/C9H11NO/c10-9-5-7(11)4-6-2-1-3-8(6)9/h4-5,11H,1-3,10H2","Oc1cc(N)c2c(c1)CCC2","C9H11N1O1",1.48099999999999,0,149.084063982,150.091340434,172.073285062,167.11788954,148.07678753,208.097916898]
["BTM729",null,null,"ABOKUTQNOHDXER-UHFFFAOYSA-N","InChI=1S/C9H7F3O2/c1-4(13)6-2-5(9(10,11)12)3-7-8(6)14-7/h2-3,7-8H,1H3","CC(=O)C1=CC(=CC2C1O2)C(F)(F)F","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",57470,"Ethanone, 1-[3-(trifluoromethyl)phenyl]-","349-76-8","ABXGMGUHGLQMAW-UHFFFAOYSA-N","ABOKUTQNOHDXER-UHFFFAOYSA-N","InChI=1S/C9H7F3O2/c1-4(13)6-2-5(9(10,11)12)3-7-8(6)14-7/h2-3,7-8H,1H3","CC(=O)C1=CC(=CC2C1O2)C(F)(F)F","ABOKUTQNOHDXER-UHFFFAOYSA-N","InChI=1S/C9H7F3O2/c1-4(13)6-2-5(9(10,11)12)3-7-8(6)14-7/h2-3,7-8H,1H3","CC(=O)C1=CC(=CC2C1O2)C(F)(F)F","C9H7F3O2",1.06,0,204.039814064,205.047090516,227.029035144,222.073639622,203.032537612,263.05366698]
["BTM730",null,null,"ABONGKPZMNCNQZ-UHFFFAOYSA-O","InChI=1S/C19H32NO3P/c1-4-7-12-24(13-8-5-2,14-9-6-3)16-17-10-11-18(20(22)23)15-19(17)21/h10-11,15H,4-9,12-14,16H2,1-3H3/p+1","CCCC[P+](Cc1ccc(cc1O)N(=O)=O)(CCCC)CCCC","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",90095,"Tributyl(p-nitrobenzyl)phosphonium bromide","6140-98-3","ZDYVKPPWUCRVDG-UHFFFAOYSA-N","ABONGKPZMNCNQZ-UHFFFAOYSA-O","InChI=1S/C19H32NO3P/c1-4-7-12-24(13-8-5-2,14-9-6-3)16-17-10-11-18(20(22)23)15-19(17)21/h10-11,15H,4-9,12-14,16H2,1-3H3/p+1","CCCC[P+](Cc1ccc(cc1O)[N+](=O)[O-])(CCCC)CCCC","ABONGKPZMNCNQZ-UHFFFAOYSA-O","InChI=1S/C19H32NO3P/c1-4-7-12-24(13-8-5-2,14-9-6-3)16-17-10-11-18(20(22)23)15-19(17)21/h10-11,15H,4-9,12-14,16H2,1-3H3/p+1","CCCC[P+](Cc1ccc(cc1O)[N+](=O)[O-])(CCCC)CCCC","C19H33N1O3P1",6.89799999999999,1,354.219805416,355.227081868,377.209026496,372.253630974,353.212528964,413.233658331999]
["BTM731",null,null,"ABOOYCMVNCZNBY-UHFFFAOYSA-N","InChI=1S/C30H50O5/c1-4-5-6-7-11-14-17-23-34-29(32)26-21-19-22-27(31)28(26)30(33)35-24-18-15-12-9-8-10-13-16-20-25(2)3/h19,21-22,25,31H,4-18,20,23-24H2,1-3H3","CCCCCCCCCOC(=O)c1cccc(c1C(=O)OCCCCCCCCCCC(C)C)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP3A4",128808,"Isotridecyl nonyl phthalate","85851-90-7","ZDISDHALDFLPAL-UHFFFAOYSA-N","ABOOYCMVNCZNBY-UHFFFAOYSA-N","InChI=1S/C30H50O5/c1-4-5-6-7-11-14-17-23-34-29(32)26-21-19-22-27(31)28(26)30(33)35-24-18-15-12-9-8-10-13-16-20-25(2)3/h19,21-22,25,31H,4-18,20,23-24H2,1-3H3","CCCCCCCCCOC(=O)c1cccc(c1C(=O)OCCCCCCCCCCC(C)C)O","ABOOYCMVNCZNBY-UHFFFAOYSA-N","InChI=1S/C30H50O5/c1-4-5-6-7-11-14-17-23-34-29(32)26-21-19-22-27(31)28(26)30(33)35-24-18-15-12-9-8-10-13-16-20-25(2)3/h19,21-22,25,31H,4-18,20,23-24H2,1-3H3","CCCCCCCCCOC(=O)c1cccc(c1C(=O)OCCCCCCCCCCC(C)C)O","C30H50O5",12.522,0,490.3658247,491.373101152,513.35504578,508.399650258,489.358548248,549.379677616]
["BTM732",null,null,"ABOSTNKVIIDUNS-UHFFFAOYSA-N","InChI=1S/C12H17NO2/c1-4-13(5-2)12(15)10-8-6-7-9(3)11(10)14/h6-8,14H,4-5H2,1-3H3","CCN(C(=O)c1cccc(c1O)C)CC","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",16016,"DEET","134-62-3","MMOXZBCLCQITDF-UHFFFAOYSA-N","ABOSTNKVIIDUNS-UHFFFAOYSA-N","InChI=1S/C12H17NO2/c1-4-13(5-2)12(15)10-8-6-7-9(3)11(10)14/h6-8,14H,4-5H2,1-3H3","CCN(C(=O)c1cccc(c1O)C)CC","ABOSTNKVIIDUNS-UHFFFAOYSA-N","InChI=1S/C12H17NO2/c1-4-13(5-2)12(15)10-8-6-7-9(3)11(10)14/h6-8,14H,4-5H2,1-3H3","CCN(C(=O)c1cccc(c1O)C)CC","C12H17N1O2",2.66399999999999,0,207.125928794,208.133205246,230.115149874,225.159754352,206.118652342,266.139781709999]
["BTM733",null,null,"ABOUMVKCZXLYMC-UHFFFAOYSA-N","InChI=1S/C21H15BrN2O6S/c1-9-3-2-4-14(21(9)31(28,29)30)24-15-8-13(22)18(23)17-16(15)20(27)12-7-10(25)5-6-11(12)19(17)26/h2-8,24-25H,23H2,1H3,(H,28,29,30)","Oc1ccc2c(c1)C(=O)c1c(C2=O)c(N)c(cc1Nc1cccc(c1S(=O)(=O)O)C)Br","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",91162,"Benzenesulfonic acid, 2(or 5)-[(4-amino-3-bromo-9,10-dihydro-9,10-dioxo-1-anthracenyl)amino]-5(or 2)-methyl-","61886-54-2","SHONRZHXNYRHLZ-UHFFFAOYSA-N","ABOUMVKCZXLYMC-UHFFFAOYSA-N","InChI=1S/C21H15BrN2O6S/c1-9-3-2-4-14(21(9)31(28,29)30)24-15-8-13(22)18(23)17-16(15)20(27)12-7-10(25)5-6-11(12)19(17)26/h2-8,24-25H,23H2,1H3,(H,28,29,30)","Oc1ccc2c(c1)C(=O)c1c(C2=O)c(N)c(cc1Nc1cccc(c1S(=O)(=O)O)C)Br","ABOUMVKCZXLYMC-UHFFFAOYSA-N","InChI=1S/C21H15BrN2O6S/c1-9-3-2-4-14(21(9)31(28,29)30)24-15-8-13(22)18(23)17-16(15)20(27)12-7-10(25)5-6-11(12)19(17)26/h2-8,24-25H,23H2,1H3,(H,28,29,30)","Oc1ccc2c(c1)C(=O)c1c(C2=O)c(N)c(cc1Nc1cccc(c1S(=O)(=O)O)C)Br","C21H15Br1N2O6S1",4.002,0,501.98341985,502.990696302,524.97264093,520.017245408,500.976143398,560.997272766]
["BTM734",null,null,"ABOWERQSWYKKNV-UHFFFAOYSA-N","InChI=1S/C37H45N3O6/c1-5-9-19-43-26-13-16-29(32(41)23-26)35-38-36(30-17-14-27(24-33(30)42)44-20-10-6-2)40-37(39-35)31-18-15-28(45-21-11-7-3)25-34(31)46-22-12-8-4/h5,13-18,23-25,41-42H,1,6-12,19-22H2,2-4H3","CCCCOc1ccc(c(c1)O)c1nc(nc(n1)c1ccc(cc1OCCCC)OCCCC)c1ccc(cc1O)OCCC=C","BTMR1190","Terminal desaturation","CYP2D6;CYP3A4",35770,"Phenol, 2,2'-[6-(2,4-dibutoxyphenyl)-1,3,5-triazine-2,4-diyl]bis[5-butoxy-","208343-47-9","DRXGKQPTFWTTJW-UHFFFAOYSA-N","ABOWERQSWYKKNV-UHFFFAOYSA-N","InChI=1S/C37H45N3O6/c1-5-9-19-43-26-13-16-29(32(41)23-26)35-38-36(30-17-14-27(24-33(30)42)44-20-10-6-2)40-37(39-35)31-18-15-28(45-21-11-7-3)25-34(31)46-22-12-8-4/h5,13-18,23-25,41-42H,1,6-12,19-22H2,2-4H3","CCCCOc1ccc(c(c1)O)c1nc(nc(n1)c1ccc(cc1OCCCC)OCCCC)c1ccc(cc1O)OCCC=C","ABOWERQSWYKKNV-UHFFFAOYSA-N","InChI=1S/C37H45N3O6/c1-5-9-19-43-26-13-16-29(32(41)23-26)35-38-36(30-17-14-27(24-33(30)42)44-20-10-6-2)40-37(39-35)31-18-15-28(45-21-11-7-3)25-34(31)46-22-12-8-4/h5,13-18,23-25,41-42H,1,6-12,19-22H2,2-4H3","CCCCOc1ccc(c(c1)O)c1nc(nc(n1)c1ccc(cc1OCCCC)OCCCC)c1ccc(cc1O)OCCC=C","C37H45N3O6",8.868,0,627.33083619,628.338112642,650.32005727,645.364661748,626.323559738,686.344689106]
["BTM735",null,null,"ABPBBNIFUZASFQ-UHFFFAOYSA-N","InChI=1S/C15H29N5O3/c1-3-20-6-4-5-9(20)8-16-15(22)12-11(23-2)7-10-13(14(12)21)18-19-17-10/h9-14,17-19,21H,3-8H2,1-2H3,(H,16,22)","COC1CC2NNNC2C(C1C(=NCC1CCCN1CC)O)O","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",40437,"(-)-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methoxy-1H-benzotriazole-5-carboxamide dihydrochloride","23519-20-2","LJLFHCVDIPAFIU-UHFFFAOYSA-N","ABPBBNIFUZASFQ-UHFFFAOYSA-N","InChI=1S/C15H29N5O3/c1-3-20-6-4-5-9(20)8-16-15(22)12-11(23-2)7-10-13(14(12)21)18-19-17-10/h9-14,17-19,21H,3-8H2,1-2H3,(H,16,22)","COC1CC2NNNC2C(C1C(=NCC1CCCN1CC)O)O","ABPBBNIFUZASFQ-UHFFFAOYSA-N","InChI=1S/C15H29N5O3/c1-3-20-6-4-5-9(20)8-16-15(22)12-11(23-2)7-10-13(14(12)21)18-19-17-10/h9-14,17-19,21H,3-8H2,1-2H3,(H,16,22)","COC1CC2NNNC2C(C1C(=NCC1CCCN1CC)O)O","C15H29N5O3",0.877,0,327.227039838,328.23431629,350.216260918,345.260865396,326.219763386,386.240892753999]
["BTM736",null,null,"ABPBROWGJNKUAH-UHFFFAOYSA-N","InChI=1S/C19H28O3/c1-19-7-6-15-14-3-2-13(21)9-11(14)8-12(10-20)18(15)16(19)4-5-17(19)22/h9,12,14-18,20,22H,2-8,10H2,1H3","OCC1CC2=CC(=O)CCC2C2C1C1CCC(C1(CC2)C)O","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2B6;CYP2C9;CYP2C19;CYP3A4",61216,"trestolone","3764-87-2","YSGQGNQWBLYHPE-UHFFFAOYSA-N","ABPBROWGJNKUAH-UHFFFAOYSA-N","InChI=1S/C19H28O3/c1-19-7-6-15-14-3-2-13(21)9-11(14)8-12(10-20)18(15)16(19)4-5-17(19)22/h9,12,14-18,20,22H,2-8,10H2,1H3","OCC1CC2=CC(=O)CCC2C2C1C1CCC(C1(CC2)C)O","ABPBROWGJNKUAH-UHFFFAOYSA-N","InChI=1S/C19H28O3/c1-19-7-6-15-14-3-2-13(21)9-11(14)8-12(10-20)18(15)16(19)4-5-17(19)22/h9,12,14-18,20,22H,2-8,10H2,1H3","OCC1CC2=CC(=O)CCC2C2C1C1CCC(C1(CC2)C)O","C19H28O3",1.75499999999999,0,304.203844756,305.211121208,327.193065836,322.237670314,303.196568304,363.217697672]
["BTM737",null,null,"ABPDMSZCYGIQSK-UHFFFAOYSA-N","InChI=1S/C20H27FN4O3/c1-3-22-6-7-23-20(28)18-11(2)16(24-17(18)10-26)9-14-13-8-12(21)4-5-15(13)25-19(14)27/h4-5,8-9,11,16-18,22,24,26H,3,6-7,10H2,1-2H3,(H,23,28)(H,25,27)","CCNCCN=C(C1C(CO)NC(C1C)C=C1C(=Nc2c1cc(F)cc2)O)O","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2C9;CYP2C19;CYP2D6;CYP3A4","58446;58447","N-Desethyl Sunitinib","356068-97-8","LIZNIAKSBJKPQC-UHFFFAOYSA-N","ABPDMSZCYGIQSK-UHFFFAOYSA-N","InChI=1S/C20H27FN4O3/c1-3-22-6-7-23-20(28)18-11(2)16(24-17(18)10-26)9-14-13-8-12(21)4-5-15(13)25-19(14)27/h4-5,8-9,11,16-18,22,24,26H,3,6-7,10H2,1-2H3,(H,23,28)(H,25,27)","CCNCCN=C(C1C(CO)NC(C1C)C=C1C(=Nc2c1cc(F)cc2)O)O","ABPDMSZCYGIQSK-UHFFFAOYSA-N","InChI=1S/C20H27FN4O3/c1-3-22-6-7-23-20(28)18-11(2)16(24-17(18)10-26)9-14-13-8-12(21)4-5-15(13)25-19(14)27/h4-5,8-9,11,16-18,22,24,26H,3,6-7,10H2,1-2H3,(H,23,28)(H,25,27)","CCNCCN=C(C1C(CO)NC(C1C)C=C1C(=Nc2c1cc(F)cc2)O)O","C20H27F1N4O3",1.426,0,390.206718964,391.213995416,413.195940044,408.240544522,389.199442512,449.220571879999]
["BTM738",null,null,"ABPDTYYOMYILOK-UHFFFAOYSA-N","InChI=1S/C19H34N6O3/c1-12-15-16(23(3)21-12)17(26)20-13-6-4-5-7-14(13)25(15)19(28)18(27)24-10-8-22(2)9-11-24/h12-16,18,21,27H,4-11H2,1-3H3,(H,20,26)","CN1CCN(CC1)C(C(=O)N1C2CCCCC2N=C(C2C1C(C)NN2C)O)O","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2D6",118629,"ZOLENZEPINE","78208-13-6","OBVFNDZOAJBXJM-UHFFFAOYSA-N","ABPDTYYOMYILOK-UHFFFAOYSA-N","InChI=1S/C19H34N6O3/c1-12-15-16(23(3)21-12)17(26)20-13-6-4-5-7-14(13)25(15)19(28)18(27)24-10-8-22(2)9-11-24/h12-16,18,21,27H,4-11H2,1-3H3,(H,20,26)","CN1CCN(CC1)C(C(=O)N1C2CCCCC2N=C(C2C1C(C)NN2C)O)O","ABPDTYYOMYILOK-UHFFFAOYSA-N","InChI=1S/C19H34N6O3/c1-12-15-16(23(3)21-12)17(26)20-13-6-4-5-7-14(13)25(15)19(28)18(27)24-10-8-22(2)9-11-24/h12-16,18,21,27H,4-11H2,1-3H3,(H,20,26)","CN1CCN(CC1)C(C(=O)N1C2CCCCC2N=C(C2C1C(C)NN2C)O)O","C19H34N6O3",-0.709,0,394.269239008,395.27651546,417.258460088,412.303064566,393.261962556,453.283091923999]
["BTM739",null,null,"ABPGFBZNBQVIPG-UHFFFAOYSA-N","InChI=1S/C10H8N2O2S/c13-8-4-2-1-3-6(8)7-5-9(14)12-10(15)11-7/h1-4,13H,5H2,(H,12,14,15)","OC1=NC(=S)N=C(C1)c1ccccc1O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP3A4;CYP2D6",60074,"6-Phenylthiouracil","36822-11-4","SOTABZSQFNPNCA-UHFFFAOYSA-N","ABPGFBZNBQVIPG-UHFFFAOYSA-N","InChI=1S/C10H8N2O2S/c13-8-4-2-1-3-6(8)7-5-9(14)12-10(15)11-7/h1-4,13H,5H2,(H,12,14,15)","OC1=NC(=S)N=C(C1)c1ccccc1O","ABPGFBZNBQVIPG-UHFFFAOYSA-N","InChI=1S/C10H8N2O2S/c13-8-4-2-1-3-6(8)7-5-9(14)12-10(15)11-7/h1-4,13H,5H2,(H,12,14,15)","OC1=NC(=S)N=C(C1)c1ccccc1O","C10H8N2O2S1",0.479,0,220.030648246,221.037924698,243.019869326,238.064473804,219.023371794,279.044501161999]
["BTM740",null,null,"ABPGRHDYGGIYKF-UHFFFAOYSA-N","InChI=1S/C16H15N3O3/c1-16(11-7-9-13(20)10-8-11)14(21)19(15(22)17-16)18-12-5-3-2-4-6-12/h2-10,18,20H,1H3,(H,17,22)","Oc1ccc(cc1)C1(C)N=C(N(C1=O)Nc1ccccc1)O","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19;CYP2E1",145051,"Fenamidone metabolite (RPA 410193)","NA","KTUBSXMBPVHJQY-UHFFFAOYSA-N","ABPGRHDYGGIYKF-UHFFFAOYSA-N","InChI=1S/C16H15N3O3/c1-16(11-7-9-13(20)10-8-11)14(21)19(15(22)17-16)18-12-5-3-2-4-6-12/h2-10,18,20H,1H3,(H,17,22)","Oc1ccc(cc1)C1(C)N=C(N(C1=O)Nc1ccccc1)O","ABPGRHDYGGIYKF-UHFFFAOYSA-N","InChI=1S/C16H15N3O3/c1-16(11-7-9-13(20)10-8-11)14(21)19(15(22)17-16)18-12-5-3-2-4-6-12/h2-10,18,20H,1H3,(H,17,22)","Oc1ccc(cc1)C1(C)N=C(N(C1=O)Nc1ccccc1)O","C16H15N3O3",3.643,0,297.11134137,298.118617822,320.10056245,315.145166928,296.104064918,356.125194285999]
["BTM741",null,null,"ABPHMASVWSWRTA-UHFFFAOYSA-N","InChI=1S/C18H28N2O4/c1-11(2)24-18(23)20-16(13(4)10-21)17(22)19-14(5)15-8-6-12(3)7-9-15/h6-9,11,13-14,16,21H,10H2,1-5H3,(H,19,22)(H,20,23)","OCC(C(C(=NC(c1ccc(cc1)C)C)O)N=C(OC(C)C)O)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4","19043;19042;19046;19044","Iprovalicarb;Propan-2-yl [(2S)-3-methyl-1-{[(1R)-1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl]carbamate","140923-17-7;140923-25-7","NWUWYYSKZYIQAE-UHFFFAOYSA-N","ABPHMASVWSWRTA-UHFFFAOYSA-N","InChI=1S/C18H28N2O4/c1-11(2)24-18(23)20-16(13(4)10-21)17(22)19-14(5)15-8-6-12(3)7-9-15/h6-9,11,13-14,16,21H,10H2,1-5H3,(H,19,22)(H,20,23)","OCC(C(C(=NC(c1ccc(cc1)C)C)O)N=C(OC(C)C)O)C","ABPHMASVWSWRTA-UHFFFAOYSA-N","InChI=1S/C18H28N2O4/c1-11(2)24-18(23)20-16(13(4)10-21)17(22)19-14(5)15-8-6-12(3)7-9-15/h6-9,11,13-14,16,21H,10H2,1-5H3,(H,19,22)(H,20,23)","OCC(C(C(=NC(c1ccc(cc1)C)C)O)N=C(OC(C)C)O)C","C18H28N2O4",3.018,0,336.204907396,337.212183848,359.194128476,354.238732954,335.197630944,395.218760312]
["BTM742",null,null,"ABPIGLKYCQNDAN-UHFFFAOYSA-N","InChI=1S/C21H16F27NO3/c22-9(23,5-8(52)6-49-7(1-3-50)2-4-51)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)18(39,40)16(35,36)14(31,32)12(27,28)10(24,20(43,44)45)21(46,47)48/h3,7-8,49,51-52H,1-2,4-6H2","OCCC(NCC(CC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)CC=O","BTMR0105","Oxidation of primary alcohol to aldehyde","CYP3A4",139457,"POLYFLGSID_881144","94159-76-9","LYMWMCCLDAPJHG-UHFFFAOYSA-N","ABPIGLKYCQNDAN-UHFFFAOYSA-N","InChI=1S/C21H16F27NO3/c22-9(23,5-8(52)6-49-7(1-3-50)2-4-51)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)18(39,40)16(35,36)14(31,32)12(27,28)10(24,20(43,44)45)21(46,47)48/h3,7-8,49,51-52H,1-2,4-6H2","OCCC(NCC(CC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)CC=O","ABPIGLKYCQNDAN-UHFFFAOYSA-N","InChI=1S/C21H16F27NO3/c22-9(23,5-8(52)6-49-7(1-3-50)2-4-51)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)18(39,40)16(35,36)14(31,32)12(27,28)10(24,20(43,44)45)21(46,47)48/h3,7-8,49,51-52H,1-2,4-6H2","OCCC(NCC(CC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)CC=O","C21H16F27N1O3",11.2839999999999,0,843.069904782,844.077181234,866.059125862,861.10373034,842.06262833,902.083757697999]
["BTM743","2-methyl-3,6-di(propan-2-yl)phenol","74927-03-0","ABPIMHOWWQRNLJ-UHFFFAOYSA-N","InChI=1S/C13H20O/c1-8(2)11-6-7-12(9(3)4)13(14)10(11)5/h6-9,14H,1-5H3","CC(c1ccc(c(c1O)C)C(C)C)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP3A4",85402,"Benzene, 2-methyl-1,4-bis(1-methylethyl)-","58502-85-5","BRXCOIOOGGCKPZ-UHFFFAOYSA-N","ABPIMHOWWQRNLJ-UHFFFAOYSA-N","InChI=1S/C13H20O/c1-8(2)11-6-7-12(9(3)4)13(14)10(11)5/h6-9,14H,1-5H3","CC(c1ccc(c(c1O)C)C(C)C)C","ABPIMHOWWQRNLJ-UHFFFAOYSA-N","InChI=1S/C13H20O/c1-8(2)11-6-7-12(9(3)4)13(14)10(11)5/h6-9,14H,1-5H3","CC(c1ccc(c(c1O)C)C(C)C)C","C13H20O1",4.441,0,192.15141526,193.158691712,215.14063634,210.185240818,191.144138808,251.165268175999]
["BTM744",null,null,"ABPIWAOBPAZONH-UHFFFAOYSA-N","InChI=1S/C10H15NO3S/c1-11(2)7-8-3-4-9(14-8)10(13)15-6-5-12/h3-5,10,13H,6-7H2,1-2H3","O=CCSC(c1ccc(o1)CN(C)C)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2D6;CYP3A4",17570,"Ranitidine met 2 -213","137225-11-7","VFOFZHDQSOVQLD-UHFFFAOYSA-N","ABPIWAOBPAZONH-UHFFFAOYSA-N","InChI=1S/C10H15NO3S/c1-11(2)7-8-3-4-9(14-8)10(13)15-6-5-12/h3-5,10,13H,6-7H2,1-2H3","O=CCSC(c1ccc(o1)CN(C)C)O","ABPIWAOBPAZONH-UHFFFAOYSA-N","InChI=1S/C10H15NO3S/c1-11(2)7-8-3-4-9(14-8)10(13)15-6-5-12/h3-5,10,13H,6-7H2,1-2H3","O=CCSC(c1ccc(o1)CN(C)C)O","C10H15N1O3S1",-0.019,0,229.07726408,230.084540532,252.06648516,247.111089638,228.069987628,288.091116996]
["BTM745",null,null,"ABPJGKPVHQUETR-UHFFFAOYSA-N","InChI=1S/C7H8N2O6S/c8-9-4-2(7(10)11)1-3(16(12,13)14)5-6(4)15-5/h1,5-6,9H,8H2,(H,10,11)(H,12,13,14)","NNC1=C(C=C(C2C1O2)S(=O)(=O)O)C(=O)O","BTMR1028","Epoxidation of arene","CYP2C9;CYP2C19;CYP3A4",45371,"Benzoic acid, 2-hydrazino-5-sulfo-","26218-12-2","OGBHOBCGEADUOZ-UHFFFAOYSA-N","NZEQDTNMCDNKMJ-RUDMXATFSA-N","InChI=1S/C7H8N2O6S/c8-9-4-2(7(10)11)1-3(16(12,13)14)5-6(4)15-5/h1-2,5-6H,8H2,(H,10,11)(H,12,13,14)/b9-4+","N/N=C/1\\C(C=C(C2C1O2)S(=O)(=O)O)C(=O)O","NZEQDTNMCDNKMJ-UHFFFAOYSA-N","InChI=1S/C7H8N2O6S/c8-9-4-2(7(10)11)1-3(16(12,13)14)5-6(4)15-5/h1-2,5-6H,8H2,(H,10,11)(H,12,13,14)","NN=C1C(C=C(C2C1O2)S(=O)(=O)O)C(=O)O","C7H8N2O6S1",-2.88699999999999,0,248.010306726,249.017583178,270.999527806,266.044132284,247.003030274,307.024159642]
["BTM746",null,null,"ABPJHKKEUIYJIC-UHFFFAOYSA-N","InChI=1S/C16H14N2O2/c1-17-13-7-3-2-6-12(13)16(20)18(10-11-19)15-9-5-4-8-14(15)17/h2-9,11H,10H2,1H3","O=CCn1c(=O)c2ccccc2n(c2c1cccc2)C","BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",53238,"Dibenzepin hydrochloride","315-80-0","QPGGEKPRGVJKQB-UHFFFAOYSA-N","ABPJHKKEUIYJIC-UHFFFAOYSA-N","InChI=1S/C16H14N2O2/c1-17-13-7-3-2-6-12(13)16(20)18(10-11-19)15-9-5-4-8-14(15)17/h2-9,11H,10H2,1H3","O=CCn1c(=O)c2ccccc2n(c2c1cccc2)C","ABPJHKKEUIYJIC-UHFFFAOYSA-N","InChI=1S/C16H14N2O2/c1-17-13-7-3-2-6-12(13)16(20)18(10-11-19)15-9-5-4-8-14(15)17/h2-9,11H,10H2,1H3","O=CCn1c(=O)c2ccccc2n(c2c1cccc2)C","C16H14N2O2",2.804,0,266.105527708,267.11280416,289.094748788,284.139353266,265.098251256,325.119380624]
["BTM747",null,null,"ABPLGWFZGAXDPN-UHFFFAOYSA-N","InChI=1S/C15H22O3/c1-5-18-14(16)11(2)13-8-6-12(7-9-13)10-15(3,4)17/h6-9,11,17H,5,10H2,1-4H3","CCOC(=O)C(c1ccc(cc1)CC(O)(C)C)C","BTMR1075;BTMR0053","Hydroxylation of penultimate aliphatic tertiary carbon;Hydroxylation of alkyl methine","CYP2C8;CYP2C9",65495,"Ethyl 2-(4-isobutylphenyl)propionate","41283-72-1","HXTFUVWJFLDLJP-UHFFFAOYSA-N","ABPLGWFZGAXDPN-UHFFFAOYSA-N","InChI=1S/C15H22O3/c1-5-18-14(16)11(2)13-8-6-12(7-9-13)10-15(3,4)17/h6-9,11,17H,5,10H2,1-4H3","CCOC(=O)C(c1ccc(cc1)CC(O)(C)C)C","ABPLGWFZGAXDPN-UHFFFAOYSA-N","InChI=1S/C15H22O3/c1-5-18-14(16)11(2)13-8-6-12(7-9-13)10-15(3,4)17/h6-9,11,17H,5,10H2,1-4H3","CCOC(=O)C(c1ccc(cc1)CC(O)(C)C)C","C15H22O3",2.631,0,250.156894564,251.164171016,273.146115644,268.190720122,249.149618112,309.17074748]
["BTM748",null,null,"ABPNTTROCKYODV-MYMSFJRLSA-N","InChI=1S/C20H18N4O3/c1-12-11-16(25)7-8-17(12)23-21-14-3-5-15(6-4-14)22-24-18-9-10-19(26)20(27)13(18)2/h3-11,17-18,27H,1-2H3/b23-21?,24-22+","O=C1C=CC(C(=C1)C)N=Nc1ccc(cc1)/N=N/C1C=CC(=O)C(=C1C)O","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP1A2;CYP3A4",47068,"4,4'-[p-phenylenebis(azo)]di-m-cresol","27184-69-6","VHTKRJVSHKPTNR-UHFFFAOYSA-N","LOBWNVWDWQRBKQ-MYMSFJRLSA-N","InChI=1S/C20H18N4O3/c1-12-11-16(25)7-8-17(12)23-21-14-3-5-15(6-4-14)22-24-18-9-10-19(26)20(27)13(18)2/h3-11,13,17-18H,1-2H3/b23-21?,24-22+","O=C1C=CC(C(=C1)C)N=Nc1ccc(cc1)/N=N/C1C=CC(=O)C(=O)C1C","LOBWNVWDWQRBKQ-UHFFFAOYSA-N","InChI=1S/C20H18N4O3/c1-12-11-16(25)7-8-17(12)23-21-14-3-5-15(6-4-14)22-24-18-9-10-19(26)20(27)13(18)2/h3-11,13,17-18H,1-2H3","O=C1C=CC(C(=C1)C)N=Nc1ccc(cc1)N=NC1C=CC(=O)C(=O)C1C","C20H18N4O3",2.593,0,362.137890476,363.145166928,385.127111556,380.171716034,361.130614024,421.151743391999]
["BTM749",null,null,"ABPNTTROCKYODV-PMGUHNJFSA-N","InChI=1S/C20H18N4O3/c1-12-11-16(25)7-8-17(12)23-21-14-3-5-15(6-4-14)22-24-18-9-10-19(26)20(27)13(18)2/h3-11,17-18,27H,1-2H3/b23-21+,24-22?","O=C1C=CC(C(=C1)C)/N=N/c1ccc(cc1)N=NC1C=CC(=O)C(=C1C)O","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP1A2;CYP3A4",47068,"4,4'-[p-phenylenebis(azo)]di-m-cresol","27184-69-6","VHTKRJVSHKPTNR-UHFFFAOYSA-N","LOBWNVWDWQRBKQ-PMGUHNJFSA-N","InChI=1S/C20H18N4O3/c1-12-11-16(25)7-8-17(12)23-21-14-3-5-15(6-4-14)22-24-18-9-10-19(26)20(27)13(18)2/h3-11,13,17-18H,1-2H3/b23-21+,24-22?","O=C1C=CC(C(=C1)C)/N=N/c1ccc(cc1)N=NC1C=CC(=O)C(=O)C1C","LOBWNVWDWQRBKQ-UHFFFAOYSA-N","InChI=1S/C20H18N4O3/c1-12-11-16(25)7-8-17(12)23-21-14-3-5-15(6-4-14)22-24-18-9-10-19(26)20(27)13(18)2/h3-11,13,17-18H,1-2H3","O=C1C=CC(C(=C1)C)N=Nc1ccc(cc1)N=NC1C=CC(=O)C(=O)C1C","C20H18N4O3",2.593,0,362.137890476,363.145166928,385.127111556,380.171716034,361.130614024,421.151743391999]
["BTM750",null,null,"ABPNXKDPNNGKPK-KLTKHVNFSA-N","InChI=1S/C40H22Cl6N6O5/c41-19-9-10-24(42)30(13-19)49-51-33-20-7-3-1-5-17(20)11-22(35(33)53)39(55)47-28-14-26(44)29(15-25(28)43)48-40(56)23-12-18-6-2-4-8-21(18)34(36(23)54)52-50-31-16-27(45)37-38(57-37)32(31)46/h1-16,37-38,53-54H,(H,47,55)(H,48,56)/b51-49-,52-50+","Clc1ccc(c(c1)/N=N\\c1c(O)c(cc2c1cccc2)C(=O)Nc1cc(Cl)c(cc1Cl)NC(=O)c1cc2ccccc2c(c1O)/N=N/C1=C(Cl)C2C(C(=C1)Cl)O2)Cl","BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP2C19;CYP3A4",64838,"N,N-(2,5-dichloro-1,4-phenylene)bis[4-[(2,5-dichlorophenyl)azo]-3-hydroxynaphthalene-2-carboxamide]","40618-31-3","BNOJIFCMRRONPS-UHFFFAOYSA-N","ABPNXKDPNNGKPK-KLTKHVNFSA-N","InChI=1S/C40H22Cl6N6O5/c41-19-9-10-24(42)30(13-19)49-51-33-20-7-3-1-5-17(20)11-22(35(33)53)39(55)47-28-14-26(44)29(15-25(28)43)48-40(56)23-12-18-6-2-4-8-21(18)34(36(23)54)52-50-31-16-27(45)37-38(57-37)32(31)46/h1-16,37-38,53-54H,(H,47,55)(H,48,56)/b51-49-,52-50+","Clc1ccc(c(c1)/N=N\\c1c(O)c(cc2c1cccc2)C(=O)Nc1cc(Cl)c(cc1Cl)NC(=O)c1cc2ccccc2c(c1O)/N=N/C1=C(Cl)C2C(C(=C1)Cl)O2)Cl","ABPNXKDPNNGKPK-UHFFFAOYSA-N","InChI=1S/C40H22Cl6N6O5/c41-19-9-10-24(42)30(13-19)49-51-33-20-7-3-1-5-17(20)11-22(35(33)53)39(55)47-28-14-26(44)29(15-25(28)43)48-40(56)23-12-18-6-2-4-8-21(18)34(36(23)54)52-50-31-16-27(45)37-38(57-37)32(31)46/h1-16,37-38,53-54H,(H,47,55)(H,48,56)","Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cc(Cl)c(cc1Cl)NC(=O)c1cc2ccccc2c(c1O)N=NC1=C(Cl)C2C(C(=C1)Cl)O2)Cl","C40H22Cl6N6O5",12.7409999999999,0,875.978284124,876.985560576,898.967505204,894.012109682,874.971007672,934.99213704]
["BTM751",null,null,"ABPOZQDQKRGLEC-UHFFFAOYSA-N","InChI=1S/C15H21NO3/c1-10(17)8-16-6-2-3-12-13-7-11(18)4-5-15(13)19-9-14(12)16/h4-5,7,10,12,14,17-18H,2-3,6,8-9H2,1H3","CC(CN1CCCC2C1COc1c2cc(cc1)O)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",5130,"CGS 15855A","107320-86-5","GSLWRDKYYIQKIM-UHFFFAOYSA-N","ABPOZQDQKRGLEC-UHFFFAOYSA-N","InChI=1S/C15H21NO3/c1-10(17)8-16-6-2-3-12-13-7-11(18)4-5-15(13)19-9-14(12)16/h4-5,7,10,12,14,17-18H,2-3,6,8-9H2,1H3","CC(CN1CCCC2C1COc1c2cc(cc1)O)O","ABPOZQDQKRGLEC-UHFFFAOYSA-N","InChI=1S/C15H21NO3/c1-10(17)8-16-6-2-3-12-13-7-11(18)4-5-15(13)19-9-14(12)16/h4-5,7,10,12,14,17-18H,2-3,6,8-9H2,1H3","CC(CN1CCCC2C1COc1c2cc(cc1)O)O","C15H21N1O3",1.394,0,263.152143542,264.159419994,286.141364622,281.1859691,262.14486709,322.165996458]
["BTM752",null,null,"ABPQKXNTWPQZBX-UHFFFAOYSA-N","InChI=1S/C23H31NO5/c1-15(14-28-17-9-7-6-8-10-17)24-16(2)21(26)19-12-11-18(13-20(19)25)29-22(27)23(3,4)5/h6-13,15-16,21,24-26H,14H2,1-5H3","CC(NC(C(c1ccc(cc1O)OC(=O)C(C)(C)C)O)C)COc1ccccc1","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",99827,"4-[1-hydroxy-2-[(1-methyl-2-phenoxyethyl)amino]propyl]phenyl pivalate","67160-74-1","QAYOFBVPJIPEAO-UHFFFAOYSA-N","ABPQKXNTWPQZBX-UHFFFAOYSA-N","InChI=1S/C23H31NO5/c1-15(14-28-17-9-7-6-8-10-17)24-16(2)21(26)19-12-11-18(13-20(19)25)29-22(27)23(3,4)5/h6-13,15-16,21,24-26H,14H2,1-5H3","CC(NC(C(c1ccc(cc1O)OC(=O)C(C)(C)C)O)C)COc1ccccc1","ABPQKXNTWPQZBX-UHFFFAOYSA-N","InChI=1S/C23H31NO5/c1-15(14-28-17-9-7-6-8-10-17)24-16(2)21(26)19-12-11-18(13-20(19)25)29-22(27)23(3,4)5/h6-13,15-16,21,24-26H,14H2,1-5H3","CC(NC(C(c1ccc(cc1O)OC(=O)C(C)(C)C)O)C)COc1ccccc1","C23H31N1O5",4.13,0,401.220223102,402.227499554,424.209444182,419.25404866,400.21294665,460.234076018]
["BTM753","4-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)phenol",null,"ABPSPEQWAGXAEK-UHFFFAOYSA-N","InChI=1S/C9H9F3O2/c1-5-2-3-7(13)6(4-5)8(14)9(10,11)12/h2-4,8,13-14H,1H3","Cc1ccc(c(c1)C(C(F)(F)F)O)O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",109878,"2,2,2-trifluoro-1-(2-hydroxy-5-methylphenyl)ethan-1-one","70978-57-3","BQXJLIFASBKZNO-UHFFFAOYSA-N","ABPSPEQWAGXAEK-UHFFFAOYSA-N","InChI=1S/C9H9F3O2/c1-5-2-3-7(13)6(4-5)8(14)9(10,11)12/h2-4,8,13-14H,1H3","Cc1ccc(c(c1)C(C(F)(F)F)O)O","ABPSPEQWAGXAEK-UHFFFAOYSA-N","InChI=1S/C9H9F3O2/c1-5-2-3-7(13)6(4-5)8(14)9(10,11)12/h2-4,8,13-14H,1H3","Cc1ccc(c(c1)C(C(F)(F)F)O)O","C9H9F3O2",3.199,0,206.055464128,207.06274058,229.044685208,224.089289686,205.048187676,265.069317044]
["BTM754",null,null,"ABPUIQRURIJFPF-BOEFBCFASA-N","InChI=1S/C50H74O15/c1-27-12-11-15-33-26-58-47-42(52)30(4)20-36(50(33,47)55)48(54)60-35-21-34(64-49(24-35)19-18-29(3)45(65-49)32-13-9-8-10-14-32)17-16-28(2)44(27)62-41-23-38(57-7)46(39(25-51)61-41)63-40-22-37(56-6)43(53)31(5)59-40/h11-12,15-16,18-20,27,29,31-32,34-47,51-53,55H,8-10,13-14,17,21-26H2,1-7H3/b12-11+,28-16+,33-15+","COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)CO)OC1C(C)/C=C/C=C/2\\COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(C/C=C/1\\C)OC1(C2)C=CC(C(O1)C1CCCCC1)C","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4","8830;8831","doramectin","117704-25-3","QLFZZSKTJWDQOS-UHFFFAOYSA-N","ABPUIQRURIJFPF-UHFFFAOYSA-N","InChI=1S/C50H74O15/c1-27-12-11-15-33-26-58-47-42(52)30(4)20-36(50(33,47)55)48(54)60-35-21-34(64-49(24-35)19-18-29(3)45(65-49)32-13-9-8-10-14-32)17-16-28(2)44(27)62-41-23-38(57-7)46(39(25-51)61-41)63-40-22-37(56-6)43(53)31(5)59-40/h11-12,15-16,18-20,27,29,31-32,34-47,51-53,55H,8-10,13-14,17,21-26H2,1-7H3","COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)CO)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C1CCCCC1)C","ABPUIQRURIJFPF-UHFFFAOYSA-N","InChI=1S/C50H74O15/c1-27-12-11-15-33-26-58-47-42(52)30(4)20-36(50(33,47)55)48(54)60-35-21-34(64-49(24-35)19-18-29(3)45(65-49)32-13-9-8-10-14-32)17-16-28(2)44(27)62-41-23-38(57-7)46(39(25-51)61-41)63-40-22-37(56-6)43(53)31(5)59-40/h11-12,15-16,18-20,27,29,31-32,34-47,51-53,55H,8-10,13-14,17,21-26H2,1-7H3","COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)CO)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C1CCCCC1)C","C50H74O15",1.944,0,914.502771668,915.51004812,937.491992748,932.536597226,913.495495216,973.516624584]
["BTM755",null,null,"ABPUJGQRGDWCBZ-UHFFFAOYSA-N","InChI=1S/C8H8Cl2OS/c9-5-6-12(11)8-3-1-7(10)2-4-8/h1-4H,5-6H2","ClCCS(=O)c1ccc(cc1)Cl","BTMR0058","S-Oxidation of alkylarylthioether to sulfoxide","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2D6;CYP2E1;CYP3A4",20224,"1-Chloro-4-((2-chloroethyl)thio)benzene","14366-73-5","PVPKFKCDIRXVLO-UHFFFAOYSA-N","ABPUJGQRGDWCBZ-UHFFFAOYSA-N","InChI=1S/C8H8Cl2OS/c9-5-6-12(11)8-3-1-7(10)2-4-8/h1-4H,5-6H2","ClCCS(=O)c1ccc(cc1)Cl","ABPUJGQRGDWCBZ-UHFFFAOYSA-N","InChI=1S/C8H8Cl2OS/c9-5-6-12(11)8-3-1-7(10)2-4-8/h1-4H,5-6H2","ClCCS(=O)c1ccc(cc1)Cl","C8H8Cl2O1S1",2.057,0,221.967291026,222.974567478,244.956512106,240.001116584,220.960014574,280.981143941999]
["BTM756",null,null,"ABPUSBWMLBDWCP-KZSQTELISA-N","InChI=1S/C19H15F3N2O7/c1-29-23-14(17(25)26)11-5-3-2-4-9(11)8-30-24-15(18(27)28)12-6-10(19(20,21)22)7-13-16(12)31-13/h2-7,13,16H,8H2,1H3,(H,25,26)(H,27,28)/b23-14+,24-15-","CO/N=C(\\c1ccccc1CO/N=C(/C1=CC(=CC2C1O2)C(F)(F)F)\\C(=O)O)/C(=O)O","BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP2C19;CYP3A4",144797,"metabolite NOA 413161 of Trifloxystrobin","NA","FNMBGDHYHINSHI-UHFFFAOYSA-N","ABPUSBWMLBDWCP-KZSQTELISA-N","InChI=1S/C19H15F3N2O7/c1-29-23-14(17(25)26)11-5-3-2-4-9(11)8-30-24-15(18(27)28)12-6-10(19(20,21)22)7-13-16(12)31-13/h2-7,13,16H,8H2,1H3,(H,25,26)(H,27,28)/b23-14+,24-15-","CO/N=C(\\c1ccccc1CO/N=C(/C1=CC(=CC2C1O2)C(F)(F)F)\\C(=O)O)/C(=O)O","ABPUSBWMLBDWCP-UHFFFAOYSA-N","InChI=1S/C19H15F3N2O7/c1-29-23-14(17(25)26)11-5-3-2-4-9(11)8-30-24-15(18(27)28)12-6-10(19(20,21)22)7-13-16(12)31-13/h2-7,13,16H,8H2,1H3,(H,25,26)(H,27,28)","CON=C(c1ccccc1CON=C(C1=CC(=CC2C1O2)C(F)(F)F)C(=O)O)C(=O)O","C19H15F3N2O7",3.02699999999999,0,440.08313544,441.090411892,463.07235652,458.116960998,439.075858988,499.096988355999]
["BTM757",null,null,"ABPVOMQCAOVMGY-UHFFFAOYSA-N","InChI=1S/C21H16N2O3/c1-22-13-9-10-14(23-15-7-4-8-16-21(15)26-16)18-17(13)19(24)11-5-2-3-6-12(11)20(18)25/h2-10,16,21-23H,1H3","CNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",53615,"9,10-Anthracenedione, 1-(methylamino)-4-(phenylamino)-","3179-96-2","TVBNRFCUTVWHQB-UHFFFAOYSA-N","ZWIOGIDHHAOEOR-HZHRSRAPSA-N","InChI=1S/C21H16N2O3/c1-22-13-9-10-14(23-15-7-4-8-16-21(15)26-16)18-17(13)19(24)11-5-2-3-6-12(11)20(18)25/h2-6,8-10,16,21-22H,7H2,1H3/b23-15+","CNc1ccc(c2c1C(=O)c1ccccc1C2=O)/N=C/1\\CC=CC2C1O2","ZWIOGIDHHAOEOR-UHFFFAOYSA-N","InChI=1S/C21H16N2O3/c1-22-13-9-10-14(23-15-7-4-8-16-21(15)26-16)18-17(13)19(24)11-5-2-3-6-12(11)20(18)25/h2-6,8-10,16,21-22H,7H2,1H3","CNc1ccc(c2c1C(=O)c1ccccc1C2=O)N=C1CC=CC2C1O2","C21H16N2O3",2.262,0,344.116092392,345.123368844,367.105313472,362.14991795,343.10881594,403.129945307999]
["BTM758",null,null,"ABPXPJYGOHLBHT-UHFFFAOYSA-N","InChI=1S/C19H20N2O2/c1-4-21-17-12-14(20(2)3)10-9-13(17)11-16(19(21)23)15-7-5-6-8-18(15)22/h5-12,22H,4H2,1-3H3","CCn1c(=O)c(cc2c1cc(cc2)N(C)C)c1ccccc1O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2D6",16472,"2(1H)-Quinolinone, 7-(dimethylamino)-1-ethyl-3-phenyl-","13468-27-4","ONUKVSFEFHPRKD-UHFFFAOYSA-N","ABPXPJYGOHLBHT-UHFFFAOYSA-N","InChI=1S/C19H20N2O2/c1-4-21-17-12-14(20(2)3)10-9-13(17)11-16(19(21)23)15-7-5-6-8-18(15)22/h5-12,22H,4H2,1-3H3","CCn1c(=O)c(cc2c1cc(cc2)N(C)C)c1ccccc1O","ABPXPJYGOHLBHT-UHFFFAOYSA-N","InChI=1S/C19H20N2O2/c1-4-21-17-12-14(20(2)3)10-9-13(17)11-16(19(21)23)15-7-5-6-8-18(15)22/h5-12,22H,4H2,1-3H3","CCn1c(=O)c(cc2c1cc(cc2)N(C)C)c1ccccc1O","C19H20N2O2",4.974,0,308.1524779,309.159754352,331.14169898,326.186303458,307.145201448,367.166330815999]
["BTM759",null,null,"ABPYNXIDOQGOEJ-UHFFFAOYSA-N","InChI=1S/C11H12N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h2-7,9H,1H2,(H3,12,13,14,15)","C=CC(C(=NC(=N)O)O)c1ccccc1","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",131612,"Ethylphenylacetylurea","90-49-3","AJOQSQHYDOFIOX-UHFFFAOYSA-N","ABPYNXIDOQGOEJ-UHFFFAOYSA-N","InChI=1S/C11H12N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h2-7,9H,1H2,(H3,12,13,14,15)","C=CC(C(=NC(=N)O)O)c1ccccc1","ABPYNXIDOQGOEJ-UHFFFAOYSA-N","InChI=1S/C11H12N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h2-7,9H,1H2,(H3,12,13,14,15)","C=CC(C(=NC(=N)O)O)c1ccccc1","C11H12N2O2",2.13,0,204.089877644,205.097154096,227.079098724,222.123703202,203.082601192,263.10373056]
["BTM760",null,null,"ABPYZQCPRLOZPO-UHFFFAOYSA-N","InChI=1S/C31H50O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-28(33)20-32)24(5)25(6)30(27)35-31/h20-23H,9-19H2,1-8H3","O=CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(O2)(C)CCCC(CCCC(CCCC(C)C)C)C","BTMR1132;BTMR1131;BTMR0052","O-Aryl dealkylation not adjacent to substituted carbon;O-Aryl dealkylation adjacent to substituted carbon;O-Dealkylation","CYP2B6;CYP2C8;CYP2C9;CYP3A4",89952,"TOCOFENOXATE","61343-44-0","BSKVVWMQRIUXTP-UHFFFAOYSA-N","ABPYZQCPRLOZPO-UHFFFAOYSA-N","InChI=1S/C31H50O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-28(33)20-32)24(5)25(6)30(27)35-31/h20-23H,9-19H2,1-8H3","O=CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(O2)(C)CCCC(CCCC(CCCC(C)C)C)C","ABPYZQCPRLOZPO-UHFFFAOYSA-N","InChI=1S/C31H50O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-28(33)20-32)24(5)25(6)30(27)35-31/h20-23H,9-19H2,1-8H3","O=CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(O2)(C)CCCC(CCCC(CCCC(C)C)C)C","C31H50O4",11.095,0,486.37091008,487.378186532,509.36013116,504.404735638,485.363633628,545.384762996]
["BTM761",null,null,"ABPZKRBSQNTAFU-UHFFFAOYSA-N","InChI=1S/C32H53N3O6S/c36-25-21-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20-24-29(42(39,40)41)32(38)33-30-26-31(37)35(34-30)27-28-22-18-17-19-23-28/h17-19,22-23,29,36H,1-16,20-21,24-27H2,(H,33,34,38)(H,39,40,41)","OCCCCCCCCCCCCCCCCCCCCC(S(=O)(=O)O)C(=O)N=C1CC(=O)N(N1)Cc1ccccc1","BTMR1061","Hydroxylation of terminal methyl","CYP2C8;CYP2C9;CYP3A4",127283,"1-[[1-benzyl-4,5-dihydro-5-oxo-1H-pyrazol-3-yl]amino]-1-oxodocosane-2-sulphonic acid","85187-25-3","OTTPKZJATIFDTG-UHFFFAOYSA-N","ABPZKRBSQNTAFU-UHFFFAOYSA-N","InChI=1S/C32H53N3O6S/c36-25-21-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20-24-29(42(39,40)41)32(38)33-30-26-31(37)35(34-30)27-28-22-18-17-19-23-28/h17-19,22-23,29,36H,1-16,20-21,24-27H2,(H,33,34,38)(H,39,40,41)","OCCCCCCCCCCCCCCCCCCCCC(S(=O)(=O)O)C(=O)N=C1CC(=O)N(N1)Cc1ccccc1","ABPZKRBSQNTAFU-UHFFFAOYSA-N","InChI=1S/C32H53N3O6S/c36-25-21-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20-24-29(42(39,40)41)32(38)33-30-26-31(37)35(34-30)27-28-22-18-17-19-23-28/h17-19,22-23,29,36H,1-16,20-21,24-27H2,(H,33,34,38)(H,39,40,41)","OCCCCCCCCCCCCCCCCCCCCC(S(=O)(=O)O)C(=O)N=C1CC(=O)N(N1)Cc1ccccc1","C32H53N3O6S1",9.334,0,607.365507176,608.372783628,630.354728256,625.399332734,606.358230724,666.379360092]
["BTM762",null,null,"ABQAKMHVGHBAOI-UHFFFAOYSA-O","InChI=1S/C28H36N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12,21H,1,6-8,13-20,22H2,(H-,29,33)/p+1","OC(=N)C1(CC[N+](=CC1)CCCN1c2ccccc2CCc2c1cccc2)N1CCCCC1","BTMR1187","Formation of imminium ion from N-substituted piperidine","CYP3A4",86943,"carpipramine","5942-95-0","NWPJLRSCSQHPJV-UHFFFAOYSA-N","ABQAKMHVGHBAOI-UHFFFAOYSA-O","InChI=1S/C28H36N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12,21H,1,6-8,13-20,22H2,(H-,29,33)/p+1","OC(=N)C1(CC[N+](=CC1)CCCN1c2ccccc2CCc2c1cccc2)N1CCCCC1","ABQAKMHVGHBAOI-UHFFFAOYSA-O","InChI=1S/C28H36N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12,21H,1,6-8,13-20,22H2,(H-,29,33)/p+1","OC(=N)C1(CC[N+](=CC1)CCCN1c2ccccc2CCc2c1cccc2)N1CCCCC1","C28H37N4O1",4.73599999999999,1,445.296736844,446.304013296,468.285957924,463.330562402,444.289460392,504.310589759999]
["BTM763",null,null,"ABQCHMPEXUTCHN-UHFFFAOYSA-N","InChI=1S/C46H62N4O11/c1-7-42-15-11-17-48-19-16-44(37(42)48)29-20-30(33(57-4)21-32(29)50(24-51)38(44)46(56,41(55)59-6)39(42)60-25(3)52)45(40(54)58-5)22-28-35-43(8-2,61-35)23-49(36(28)53)18-14-27-26-12-9-10-13-31(26)47-34(27)45/h11,15,20-21,24,26-28,31,34-39,47,53,56H,7-10,12-14,16-19,22-23H2,1-6H3","O=CN1c2cc(OC)c(cc2C23C1C(O)(C(=O)OC)C(OC(=O)C)C1(C3N(CC2)CC=C1)CC)C1(CC2C(O)N(CCC3C1NC1C3CCCC1)CC1(C2O1)CC)C(=O)OC","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP3A4",78499,"formyl-leurosine","54022-49-0","GLDSBTCHEGZWCV-UHFFFAOYSA-N","ABQCHMPEXUTCHN-UHFFFAOYSA-N","InChI=1S/C46H62N4O11/c1-7-42-15-11-17-48-19-16-44(37(42)48)29-20-30(33(57-4)21-32(29)50(24-51)38(44)46(56,41(55)59-6)39(42)60-25(3)52)45(40(54)58-5)22-28-35-43(8-2,61-35)23-49(36(28)53)18-14-27-26-12-9-10-13-31(26)47-34(27)45/h11,15,20-21,24,26-28,31,34-39,47,53,56H,7-10,12-14,16-19,22-23H2,1-6H3","O=CN1c2cc(OC)c(cc2C23C1C(O)(C(=O)OC)C(OC(=O)C)C1(C3N(CC2)CC=C1)CC)C1(CC2C(O)N(CCC3C1NC1C3CCCC1)CC1(C2O1)CC)C(=O)OC","ABQCHMPEXUTCHN-UHFFFAOYSA-N","InChI=1S/C46H62N4O11/c1-7-42-15-11-17-48-19-16-44(37(42)48)29-20-30(33(57-4)21-32(29)50(24-51)38(44)46(56,41(55)59-6)39(42)60-25(3)52)45(40(54)58-5)22-28-35-43(8-2,61-35)23-49(36(28)53)18-14-27-26-12-9-10-13-31(26)47-34(27)45/h11,15,20-21,24,26-28,31,34-39,47,53,56H,7-10,12-14,16-19,22-23H2,1-6H3","O=CN1c2cc(OC)c(cc2C23C1C(O)(C(=O)OC)C(OC(=O)C)C1(C3N(CC2)CC=C1)CC)C1(CC2C(O)N(CCC3C1NC1C3CCCC1)CC1(C2O1)CC)C(=O)OC","C46H62N4O11",2.421,0,846.441508844,847.448785296,869.430729924,864.475334402,845.434232392,905.45536176]
["BTM764",null,null,"ABQGQVCXEXAIFP-UHFFFAOYSA-N","InChI=1S/C18H28N2O5/c1-4-5-18(24)20-14-6-7-17(16(8-14)13(3)22)25-11-15(23)9-19-12(2)10-21/h6-8,12,15,19,21,23H,4-5,9-11H2,1-3H3,(H,20,24)","CCCC(=Nc1ccc(c(c1)C(=O)C)OCC(CNC(CO)C)O)O","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2C19;CYP2D6;CYP3A4","102346;56785","Butanamide, N-[3-acetyl-4-[(2S)-2-hydroxy- 3-[(1-methylethyl)amino]propoxy]phenyl]-;(+/-)-N-[3-acetyl-4-[2-hydroxy-3-[(isopropyl)amino]propoxy]phenyl]butyramide monohydrochloride","68107-82-4;34381-68-5","GOEMGAFJFRBGGG-UHFFFAOYSA-N","ABQGQVCXEXAIFP-UHFFFAOYSA-N","InChI=1S/C18H28N2O5/c1-4-5-18(24)20-14-6-7-17(16(8-14)13(3)22)25-11-15(23)9-19-12(2)10-21/h6-8,12,15,19,21,23H,4-5,9-11H2,1-3H3,(H,20,24)","CCCC(=Nc1ccc(c(c1)C(=O)C)OCC(CNC(CO)C)O)O","ABQGQVCXEXAIFP-UHFFFAOYSA-N","InChI=1S/C18H28N2O5/c1-4-5-18(24)20-14-6-7-17(16(8-14)13(3)22)25-11-15(23)9-19-12(2)10-21/h6-8,12,15,19,21,23H,4-5,9-11H2,1-3H3,(H,20,24)","CCCC(=Nc1ccc(c(c1)C(=O)C)OCC(CNC(CO)C)O)O","C18H28N2O5",0.884999999999999,0,352.199822016,353.207098468,375.189043096,370.233647574,351.192545564,411.213674931999]
["BTM765",null,null,"ABQIHIRZIPJNFS-UFAYILFRSA-N","InChI=1S/C34H30Cl2N6O5/c1-19-4-10-25(11-5-19)37-33(46)31(20(2)44)41-39-29-14-8-23(16-27(29)35)24-9-15-30(28(36)17-24)40-42-32(21(3)45)34(47)38-26-12-6-22(18-43)7-13-26/h4-17,31-32,43H,18H2,1-3H3,(H,37,46)(H,38,47)/b41-39+,42-40?","OCc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)/N=N/C(C(=O)Nc1ccc(cc1)C)C(=O)C","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP2B6;CYP2C8;CYP2C9;CYP3A4",94427,"2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(4-methylphenyl)-3-oxobutyramide]","6358-37-8","UCUHCYVCVYRSER-UHFFFAOYSA-N","ABQIHIRZIPJNFS-UFAYILFRSA-N","InChI=1S/C34H30Cl2N6O5/c1-19-4-10-25(11-5-19)37-33(46)31(20(2)44)41-39-29-14-8-23(16-27(29)35)24-9-15-30(28(36)17-24)40-42-32(21(3)45)34(47)38-26-12-6-22(18-43)7-13-26/h4-17,31-32,43H,18H2,1-3H3,(H,37,46)(H,38,47)/b41-39+,42-40?","OCc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)/N=N/C(C(=O)Nc1ccc(cc1)C)C(=O)C","ABQIHIRZIPJNFS-UHFFFAOYSA-N","InChI=1S/C34H30Cl2N6O5/c1-19-4-10-25(11-5-19)37-33(46)31(20(2)44)41-39-29-14-8-23(16-27(29)35)24-9-15-30(28(36)17-24)40-42-32(21(3)45)34(47)38-26-12-6-22(18-43)7-13-26/h4-17,31-32,43H,18H2,1-3H3,(H,37,46)(H,38,47)","OCc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1)C)C(=O)C","C34H30Cl2N6O5",8.454,0,672.16547354,673.172749992,695.15469462,690.199299098,671.158197088,731.179326456]
["BTM766",null,null,"ABQIHIRZIPJNFS-WWKMXSDFSA-N","InChI=1S/C34H30Cl2N6O5/c1-19-4-10-25(11-5-19)37-33(46)31(20(2)44)41-39-29-14-8-23(16-27(29)35)24-9-15-30(28(36)17-24)40-42-32(21(3)45)34(47)38-26-12-6-22(18-43)7-13-26/h4-17,31-32,43H,18H2,1-3H3,(H,37,46)(H,38,47)/b41-39?,42-40+","OCc1ccc(cc1)NC(=O)C(C(=O)C)/N=N/c1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1)C)C(=O)C","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP2B6;CYP2C8;CYP2C9;CYP3A4",94427,"2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(4-methylphenyl)-3-oxobutyramide]","6358-37-8","UCUHCYVCVYRSER-UHFFFAOYSA-N","ABQIHIRZIPJNFS-WWKMXSDFSA-N","InChI=1S/C34H30Cl2N6O5/c1-19-4-10-25(11-5-19)37-33(46)31(20(2)44)41-39-29-14-8-23(16-27(29)35)24-9-15-30(28(36)17-24)40-42-32(21(3)45)34(47)38-26-12-6-22(18-43)7-13-26/h4-17,31-32,43H,18H2,1-3H3,(H,37,46)(H,38,47)/b41-39?,42-40+","OCc1ccc(cc1)NC(=O)C(C(=O)C)/N=N/c1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1)C)C(=O)C","ABQIHIRZIPJNFS-UHFFFAOYSA-N","InChI=1S/C34H30Cl2N6O5/c1-19-4-10-25(11-5-19)37-33(46)31(20(2)44)41-39-29-14-8-23(16-27(29)35)24-9-15-30(28(36)17-24)40-42-32(21(3)45)34(47)38-26-12-6-22(18-43)7-13-26/h4-17,31-32,43H,18H2,1-3H3,(H,37,46)(H,38,47)","OCc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1)C)C(=O)C","C34H30Cl2N6O5",8.454,0,672.16547354,673.172749992,695.15469462,690.199299098,671.158197088,731.179326456]
["BTM767",null,null,"ABQINDGFROEXKD-UHFFFAOYSA-O","InChI=1S/C20H22N2O/c23-17-21-16-20(19-9-5-2-6-10-19)11-13-22(14-12-20)15-18-7-3-1-4-8-18/h1-10,13,17H,11-12,14-16H2/p+1","OC=NCC1(CC[N+](=CC1)Cc1ccccc1)c1ccccc1","BTMR1187","Formation of imminium ion from N-substituted piperidine","CYP2C19;CYP3A4",110674,"Formamide, N-((1-benzyl-4-phenyl-4-piperidyl)methyl)-","7152-09-02","VPSVRBGAMQZWAC-UHFFFAOYSA-N","ABQINDGFROEXKD-UHFFFAOYSA-O","InChI=1S/C20H22N2O/c23-17-21-16-20(19-9-5-2-6-10-19)11-13-22(14-12-20)15-18-7-3-1-4-8-18/h1-10,13,17H,11-12,14-16H2/p+1","OC=NCC1(CC[N+](=CC1)Cc1ccccc1)c1ccccc1","ABQINDGFROEXKD-UHFFFAOYSA-O","InChI=1S/C20H22N2O/c23-17-21-16-20(19-9-5-2-6-10-19)11-13-22(14-12-20)15-18-7-3-1-4-8-18/h1-10,13,17H,11-12,14-16H2/p+1","OC=NCC1(CC[N+](=CC1)Cc1ccccc1)c1ccccc1","C20H23N2O1",3.036,1,307.181038376,308.188314828,330.170259456,325.214863934,306.173761924,366.194891291999]
["BTM768",null,null,"ABQKXBIMYNTSOB-UHFFFAOYSA-N","InChI=1S/C12H23NO2/c1-11(14)7-4-2-3-5-9-13-10-6-8-12(13)15/h11,14H,2-10H2,1H3","CC(CCCCCCN1CCCC1=O)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2D6;CYP3A4",46604,"N-(n-octyl)-2-pyrrolidinone","2687-94-7","WPPOGHDFAVQKLN-UHFFFAOYSA-N","ABQKXBIMYNTSOB-UHFFFAOYSA-N","InChI=1S/C12H23NO2/c1-11(14)7-4-2-3-5-9-13-10-6-8-12(13)15/h11,14H,2-10H2,1H3","CC(CCCCCCN1CCCC1=O)O","ABQKXBIMYNTSOB-UHFFFAOYSA-N","InChI=1S/C12H23NO2/c1-11(14)7-4-2-3-5-9-13-10-6-8-12(13)15/h11,14H,2-10H2,1H3","CC(CCCCCCN1CCCC1=O)O","C12H23N1O2",1.582,0,213.172878986,214.180155438,236.162100066,231.206704544,212.165602534,272.186731901999]
["BTM769",null,null,"ABQNOBOFUIQMHY-UHFFFAOYSA-N","InChI=1S/C10H24N4O/c11-3-1-5-13-7-8-14(6-2-4-12)10(15)9-13/h10,15H,1-9,11-12H2","NCCCN1CCN(C(C1)O)CCCN","BTMR1081;BTMR1070","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N;Hydroxylation of heteroalicyclic secondary carbon","CYP2B6;CYP2D6;CYP3A4",111667,"1,4-bis(3-Aminopropyl)piperazine","7209-38-3","XUSNPFGLKGCWGN-UHFFFAOYSA-N","ABQNOBOFUIQMHY-UHFFFAOYSA-N","InChI=1S/C10H24N4O/c11-3-1-5-13-7-8-14(6-2-4-12)10(15)9-13/h10,15H,1-9,11-12H2","NCCCN1CCN(C(C1)O)CCCN","ABQNOBOFUIQMHY-UHFFFAOYSA-N","InChI=1S/C10H24N4O/c11-3-1-5-13-7-8-14(6-2-4-12)10(15)9-13/h10,15H,1-9,11-12H2","NCCCN1CCN(C(C1)O)CCCN","C10H24N4O1",-1.665,0,216.195011428,217.20228788,239.184232508,234.228836986,215.187734976,275.208864343999]
["BTM770",null,null,"ABQOGIVQZSZMOY-UHFFFAOYSA-N","InChI=1S/C13H18O3/c1-8(2)13(14)15-7-9(3)10-5-4-6-11-12(10)16-11/h4-6,8-9,11-12H,7H2,1-3H3","CC(C1=CC=CC2C1O2)COC(=O)C(C)C","BTMR1028","Epoxidation of arene","CYP2C9","98268;98267","ß-methylphenethyl isobutyrate","65813-53-8","LZTCJUAHYXNKRE-UHFFFAOYSA-N","ABQOGIVQZSZMOY-UHFFFAOYSA-N","InChI=1S/C13H18O3/c1-8(2)13(14)15-7-9(3)10-5-4-6-11-12(10)16-11/h4-6,8-9,11-12H,7H2,1-3H3","CC(C1=CC=CC2C1O2)COC(=O)C(C)C","ABQOGIVQZSZMOY-UHFFFAOYSA-N","InChI=1S/C13H18O3/c1-8(2)13(14)15-7-9(3)10-5-4-6-11-12(10)16-11/h4-6,8-9,11-12H,7H2,1-3H3","CC(C1=CC=CC2C1O2)COC(=O)C(C)C","C13H18O3",1.229,0,222.125594436,223.132870888,245.114815516,240.159419994,221.118317984,281.139447352]
["BTM771",null,null,"ABQPGNCPYDGIKV-VHEBQXMUSA-N","InChI=1S/C16H12ClN5O8S/c1-6-13(16(24)21(20-6)7-2-9(17)15-11(4-7)30-15)19-18-10-3-8(22(25)26)5-12(14(10)23)31(27,28)29/h2-5,10-11,13,15H,1H3,(H,27,28,29)/b19-18+","ClC1=CC(=CC2C1O2)N1N=C(C(C1=O)/N=N/C1C=C(C=C(C1=O)S(=O)(=O)O)N(=O)=O)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",94520,"Sodium 3-[[1-(3-chlorophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-2-hydroxy-5-nitrobenzenesulphonate","6359-96-2","AVULAESPJGYWDE-UHFFFAOYSA-N","ABQPGNCPYDGIKV-VHEBQXMUSA-N","InChI=1S/C16H12ClN5O8S/c1-6-13(16(24)21(20-6)7-2-9(17)15-11(4-7)30-15)19-18-10-3-8(22(25)26)5-12(14(10)23)31(27,28)29/h2-5,10-11,13,15H,1H3,(H,27,28,29)/b19-18+","ClC1=CC(=CC2C1O2)N1N=C(C(C1=O)/N=N/C1C=C(C=C(C1=O)S(=O)(=O)O)[N+](=O)[O-])C","ABQPGNCPYDGIKV-UHFFFAOYSA-N","InChI=1S/C16H12ClN5O8S/c1-6-13(16(24)21(20-6)7-2-9(17)15-11(4-7)30-15)19-18-10-3-8(22(25)26)5-12(14(10)23)31(27,28)29/h2-5,10-11,13,15H,1H3,(H,27,28,29)","ClC1=CC(=CC2C1O2)N1N=C(C(C1=O)N=NC1C=C(C=C(C1=O)S(=O)(=O)O)[N+](=O)[O-])C","C16H12Cl1N5O8S1",-0.156999999999999,0,469.009510834,470.016787286,491.998731914,487.043336392,468.002234382,528.02336375]
["BTM772",null,null,"ABQQNBPNXUOAME-UHFFFAOYSA-N","InChI=1S/C13H18N2O2/c1-10(16)15(11-5-3-2-4-6-11)12-7-8-14-13(17)9-12/h2-6,12-14,17H,7-9H2,1H3","OC1NCCC(C1)N(c1ccccc1)C(=O)C","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2A6;CYP2C9;CYP2D6;CYP3A4",25835,"N-Phenyl-N-4-piperidinylacetamide","1607-68-7","CYTIQZKDSHKYGB-UHFFFAOYSA-N","ABQQNBPNXUOAME-UHFFFAOYSA-N","InChI=1S/C13H18N2O2/c1-10(16)15(11-5-3-2-4-6-11)12-7-8-14-13(17)9-12/h2-6,12-14,17H,7-9H2,1H3","OC1NCCC(C1)N(c1ccccc1)C(=O)C","ABQQNBPNXUOAME-UHFFFAOYSA-N","InChI=1S/C13H18N2O2/c1-10(16)15(11-5-3-2-4-6-11)12-7-8-14-13(17)9-12/h2-6,12-14,17H,7-9H2,1H3","OC1NCCC(C1)N(c1ccccc1)C(=O)C","C13H18N2O2",1.04,0,234.136827836,235.144104288,257.126048916,252.170653394,233.129551384,293.150680751999]
["BTM773",null,null,"ABQREZORORWFOT-UHFFFAOYSA-N","InChI=1S/C14H25F5O2S/c15-13(16,14(17,18)19)8-6-10-22-11-12(21)7-4-2-1-3-5-9-20/h12,20-21H,1-11H2","OCCCCCCCC(CSCCCC(C(F)(F)F)(F)F)O","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP3A4",73392,"9-[(4,4,5,5,5-Pentafluoropentyl)sulfanyl]nonan-1-ol","511545-94-1","AZSKACXKBRDCBY-UHFFFAOYSA-N","ABQREZORORWFOT-UHFFFAOYSA-N","InChI=1S/C14H25F5O2S/c15-13(16,14(17,18)19)8-6-10-22-11-12(21)7-4-2-1-3-5-9-20/h12,20-21H,1-11H2","OCCCCCCCC(CSCCCC(C(F)(F)F)(F)F)O","ABQREZORORWFOT-UHFFFAOYSA-N","InChI=1S/C14H25F5O2S/c15-13(16,14(17,18)19)8-6-10-22-11-12(21)7-4-2-1-3-5-9-20/h12,20-21H,1-11H2","OCCCCCCCC(CSCCCC(C(F)(F)F)(F)F)O","C14H25F5O2S1",5.392,0,352.14954177,353.156818222,375.13876285,370.183367328,351.142265318,411.163394685999]
["BTM774",null,null,"ABQVTZZJMIRKGT-UHFFFAOYSA-N","InChI=1S/C23H32N2O3/c1-4-23(15-26)14-25-11-9-16(23)13-22(25,3)21(27)18-8-10-24-20-7-6-17(28-5-2)12-19(18)20/h6-8,10,12,16,21,26-27H,4-5,9,11,13-15H2,1-3H3","CCOc1ccc2c(c1)c(ccn2)C(C1(C)CC2CCN1CC2(CC)CO)O","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2C9;CYP2C19;CYP2D6;CYP3A4",56509,"Ethylhydrocupreine hydrochloride","3413-58-9","XNVABKJSUVBYKA-UHFFFAOYSA-N","ABQVTZZJMIRKGT-UHFFFAOYSA-N","InChI=1S/C23H32N2O3/c1-4-23(15-26)14-25-11-9-16(23)13-22(25,3)21(27)18-8-10-24-20-7-6-17(28-5-2)12-19(18)20/h6-8,10,12,16,21,26-27H,4-5,9,11,13-15H2,1-3H3","CCOc1ccc2c(c1)c(ccn2)C(C1(C)CC2CCN1CC2(CC)CO)O","ABQVTZZJMIRKGT-UHFFFAOYSA-N","InChI=1S/C23H32N2O3/c1-4-23(15-26)14-25-11-9-16(23)13-22(25,3)21(27)18-8-10-24-20-7-6-17(28-5-2)12-19(18)20/h6-8,10,12,16,21,26-27H,4-5,9,11,13-15H2,1-3H3","CCOc1ccc2c(c1)c(ccn2)C(C1(C)CC2CCN1CC2(CC)CO)O","C23H32N2O3",3.077,0,384.241292904,385.248569356,407.230513984,402.275118462,383.234016452,443.25514582]
["BTM775",null,null,"ABQYEEQYUBPXCS-UHFFFAOYSA-N","InChI=1S/C16H12N2O3/c1-10-13(16-15(21-16)7-14(10)18-9-20)6-11-2-4-12(5-3-11)17-8-19/h2-5,7,15-16H,6H2,1H3","O=C=Nc1ccc(cc1)CC1=C(C)C(=CC2C1O2)N=C=O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",118569,"3-(p-isocyanatobenzyl)-o-tolyl isocyanate","78084-30-7","ASTYJMOUOLLVFH-UHFFFAOYSA-N","ABQYEEQYUBPXCS-UHFFFAOYSA-N","InChI=1S/C16H12N2O3/c1-10-13(16-15(21-16)7-14(10)18-9-20)6-11-2-4-12(5-3-11)17-8-19/h2-5,7,15-16H,6H2,1H3","O=C=Nc1ccc(cc1)CC1=C(C)C(=CC2C1O2)N=C=O","ABQYEEQYUBPXCS-UHFFFAOYSA-N","InChI=1S/C16H12N2O3/c1-10-13(16-15(21-16)7-14(10)18-9-20)6-11-2-4-12(5-3-11)17-8-19/h2-5,7,15-16H,6H2,1H3","O=C=Nc1ccc(cc1)CC1=C(C)C(=CC2C1O2)N=C=O","C16H12N2O3",5.09199999999999,0,280.084792264,281.09206871599997,303.074013344,298.118617822,279.077515812,339.098645179999]
["BTM776",null,null,"ABQYFUKWEQNZFA-UHFFFAOYSA-N","InChI=1S/C14H14O3S/c1-9(14(16)17)18-8-10-4-2-6-12-11(10)5-3-7-13(12)15/h2-7,9,15H,8H2,1H3,(H,16,17)","OC(=O)C(SCc1cccc2c1cccc2O)C","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",75783,"2-(1-naphthylmethylthio)propionic acid","5261-46-1","CAGUQMQWIJSSPX-UHFFFAOYSA-N","ABQYFUKWEQNZFA-UHFFFAOYSA-N","InChI=1S/C14H14O3S/c1-9(14(16)17)18-8-10-4-2-6-12-11(10)5-3-7-13(12)15/h2-7,9,15H,8H2,1H3,(H,16,17)","OC(=O)C(SCc1cccc2c1cccc2O)C","ABQYFUKWEQNZFA-UHFFFAOYSA-N","InChI=1S/C14H14O3S/c1-9(14(16)17)18-8-10-4-2-6-12-11(10)5-3-7-13(12)15/h2-7,9,15H,8H2,1H3,(H,16,17)","OC(=O)C(SCc1cccc2c1cccc2O)C","C14H14O3S1",3.026,0,262.066365038,263.07364149,285.055586118,280.100190596,261.059088586,321.080217954]
["BTM777",null,null,"ABQYKFDOHYCNDT-UHFFFAOYSA-N","InChI=1S/C8H6O8S/c9-7(10)2-1-3(17(13,14)15)5-6(16-5)4(2)8(11)12/h1,5-6H,(H,9,10)(H,11,12)(H,13,14,15)","OC(=O)C1=C(C(=O)O)C2C(C(=C1)S(=O)(=O)O)O2","BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",55804,"Sodium dihydrogen 4-sulphonatophthalate","33562-89-9","WNKQDGLSQUASME-UHFFFAOYSA-N","ABQYKFDOHYCNDT-UHFFFAOYSA-N","InChI=1S/C8H6O8S/c9-7(10)2-1-3(17(13,14)15)5-6(16-5)4(2)8(11)12/h1,5-6H,(H,9,10)(H,11,12)(H,13,14,15)","OC(=O)C1=C(C(=O)O)C2C(C(=C1)S(=O)(=O)O)O2","ABQYKFDOHYCNDT-UHFFFAOYSA-N","InChI=1S/C8H6O8S/c9-7(10)2-1-3(17(13,14)15)5-6(16-5)4(2)8(11)12/h1,5-6H,(H,9,10)(H,11,12)(H,13,14,15)","OC(=O)C1=C(C(=O)O)C2C(C(=C1)S(=O)(=O)O)O2","C8H6O8S1",-2.33,0,261.978337882,262.985614334,284.967558962,280.01216344,260.97106143,320.992190797999]
["BTM778",null,null,"ABQYYVAJEVMZCX-UHFFFAOYSA-N","InChI=1S/C21H28N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-11,13,26H,1,7-8H2,2-6H3,(H,22,28)(H,23,24,27)","COc1cc(O)c(cc1OC)C(=Nc1scc(n1)C(=NCCN(C(=C)C)C(C)C)O)O","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",31372,"ACOTIAMIDE","185106-16-5","TWHZNAUBXFZMCA-UHFFFAOYSA-N","ABQYYVAJEVMZCX-UHFFFAOYSA-N","InChI=1S/C21H28N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-11,13,26H,1,7-8H2,2-6H3,(H,22,28)(H,23,24,27)","COc1cc(O)c(cc1OC)C(=Nc1scc(n1)C(=NCCN(C(=C)C)C(C)C)O)O","ABQYYVAJEVMZCX-UHFFFAOYSA-N","InChI=1S/C21H28N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-11,13,26H,1,7-8H2,2-6H3,(H,22,28)(H,23,24,27)","COc1cc(O)c(cc1OC)C(=Nc1scc(n1)C(=NCCN(C(=C)C)C(C)C)O)O","C21H28N4O5S1",3.62899999999999,0,448.178040766,449.185317218,471.167261846,466.211866324,447.170764314,507.191893681999]
["BTM779",null,null,"ABRAWDUEWFYEKG-UHFFFAOYSA-N","InChI=1S/C25H40N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h6,10-11,16-17,20,22-24,26-27,29H,2,5,7-9,12-15H2,1,3-4H3,(H,28,32)","C=CCOc1ccc(cc1C1NC2C(CCC)NN(C2C(=N1)O)C)S(=O)(=O)NCCC1CCCN1C","BTMR1190","Terminal desaturation","CYP2C9;CYP2D6;CYP3A4",46513,"Udenafil","268203-93-6","IYFNEFQTYQPVOC-UHFFFAOYSA-N","ABRAWDUEWFYEKG-UHFFFAOYSA-N","InChI=1S/C25H40N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h6,10-11,16-17,20,22-24,26-27,29H,2,5,7-9,12-15H2,1,3-4H3,(H,28,32)","C=CCOc1ccc(cc1C1NC2C(CCC)NN(C2C(=N1)O)C)S(=O)(=O)NCCC1CCCN1C","ABRAWDUEWFYEKG-UHFFFAOYSA-N","InChI=1S/C25H40N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h6,10-11,16-17,20,22-24,26-27,29H,2,5,7-9,12-15H2,1,3-4H3,(H,28,32)","C=CCOc1ccc(cc1C1NC2C(CCC)NN(C2C(=N1)O)C)S(=O)(=O)NCCC1CCCN1C","C25H40N6O4S1",1.97399999999999,0,520.28317455,521.290451002,543.27239563,538.317000108,519.275898098,579.297027466]
["BTM780",null,null,"ABRCQLMKTXPYFP-UHFFFAOYSA-N","InChI=1S/C13H19NO5/c1-13(14,12(15)18-4)6-7-5-8(16-2)10(17-3)11-9(7)19-11/h5,9,11H,6,14H2,1-4H3","COC(=O)C(CC1=CC(=C(C2C1O2)OC)OC)(N)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C9;CYP2C19;CYP3A4",33673,"Methyl 3-methoxy-O,ß-dimethyl-L-tyrosinate","19728-71-3","PICGBRAYRQJNGT-UHFFFAOYSA-N","ABRCQLMKTXPYFP-UHFFFAOYSA-N","InChI=1S/C13H19NO5/c1-13(14,12(15)18-4)6-7-5-8(16-2)10(17-3)11-9(7)19-11/h5,9,11H,6,14H2,1-4H3","COC(=O)C(CC1=CC(=C(C2C1O2)OC)OC)(N)C","ABRCQLMKTXPYFP-UHFFFAOYSA-N","InChI=1S/C13H19NO5/c1-13(14,12(15)18-4)6-7-5-8(16-2)10(17-3)11-9(7)19-11/h5,9,11H,6,14H2,1-4H3","COC(=O)C(CC1=CC(=C(C2C1O2)OC)OC)(N)C","C13H19N1O5",-0.353999999999999,0,269.126322718,270.13359917,292.115543798,287.160148276,268.119046266,328.140175634]
["BTM781",null,null,"ABRFFCZHMHPDAX-UHFFFAOYSA-N","InChI=1S/C17H12O3/c18-17(11-4-2-1-3-5-11)19-13-7-8-14-12(10-13)6-9-15-16(14)20-15/h1-10,15-16H","O=C(c1ccccc1)Oc1ccc2c(c1)C=CC1C2O1","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",135021,"2-naphthyl benzoate","93-44-7","DWJIJRSTYFPKGD-UHFFFAOYSA-N","ABRFFCZHMHPDAX-UHFFFAOYSA-N","InChI=1S/C17H12O3/c18-17(11-4-2-1-3-5-11)19-13-7-8-14-12(10-13)6-9-15-16(14)20-15/h1-10,15-16H","O=C(c1ccccc1)Oc1ccc2c(c1)C=CC1C2O1","ABRFFCZHMHPDAX-UHFFFAOYSA-N","InChI=1S/C17H12O3/c18-17(11-4-2-1-3-5-11)19-13-7-8-14-12(10-13)6-9-15-16(14)20-15/h1-10,15-16H","O=C(c1ccccc1)Oc1ccc2c(c1)C=CC1C2O1","C17H12O3",3.518,0,264.078644244,265.085920696,287.067865324,282.112469802,263.071367792,323.09249716]
["BTM782",null,null,"ABRFNYJMRYHGAD-UHFFFAOYSA-N","InChI=1S/C9H11ClO3S/c10-6-7-14(12,13)9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2","ClCCS(=O)(=O)C(c1ccccc1)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",99594,"[[(2-chloroethyl)sulphonyl]methyl]benzene","66998-67-2","CKNUUVURUUCDGT-UHFFFAOYSA-N","ABRFNYJMRYHGAD-UHFFFAOYSA-N","InChI=1S/C9H11ClO3S/c10-6-7-14(12,13)9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2","ClCCS(=O)(=O)C(c1ccccc1)O","ABRFNYJMRYHGAD-UHFFFAOYSA-N","InChI=1S/C9H11ClO3S/c10-6-7-14(12,13)9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2","ClCCS(=O)(=O)C(c1ccccc1)O","C9H11Cl1O3S1",1.47099999999999,0,234.011742652,235.019019104,257.000963732,252.04556821,233.0044662,293.025595567999]
["BTM783",null,null,"ABRFWCKTHXBINE-UHFFFAOYSA-N","InChI=1S/C18H26O5S/c1-18(2,21)10-6-3-7-11-22-16(19)14-8-4-5-9-15(14)17(20)23-12-13-24/h4-5,8-9,21,24H,3,6-7,10-13H2,1-2H3","SCCOC(=O)c1ccccc1C(=O)OCCCCCC(O)(C)C","BTMR1075;BTMR0053","Hydroxylation of penultimate aliphatic tertiary carbon;Hydroxylation of alkyl methine","CYP2B6;CYP2C9;CYP3A4",101405,"2-Mercaptoethyl isooctyl phthalate","67907-16-8","KWNLPAQLPZUUKG-UHFFFAOYSA-N","ABRFWCKTHXBINE-UHFFFAOYSA-N","InChI=1S/C18H26O5S/c1-18(2,21)10-6-3-7-11-22-16(19)14-8-4-5-9-15(14)17(20)23-12-13-24/h4-5,8-9,21,24H,3,6-7,10-13H2,1-2H3","SCCOC(=O)c1ccccc1C(=O)OCCCCCC(O)(C)C","ABRFWCKTHXBINE-UHFFFAOYSA-N","InChI=1S/C18H26O5S/c1-18(2,21)10-6-3-7-11-22-16(19)14-8-4-5-9-15(14)17(20)23-12-13-24/h4-5,8-9,21,24H,3,6-7,10-13H2,1-2H3","SCCOC(=O)c1ccccc1C(=O)OCCCCCC(O)(C)C","C18H26O5S1",4.166,0,354.150094662,355.157371114,377.139315742,372.18392022,353.14281821,413.163947578]
["BTM784",null,null,"ABRHJYJBLJLCIE-UHFFFAOYSA-N","InChI=1S/C45H50N2O6/c48-40-26-6-1-2-7-27(26)43(51)37-28(40)8-5-10-33(37)46-21-11-12-22-23-17-18-34-36-24(13-15-29(35(23)36)41(49)31(22)20-21)25-14-16-30-38(39(25)47-34)44(52)45(53)19-4-3-9-32(45)42(30)50/h1-2,5-8,10,21-25,29-32,34-36,38-39,46-47,53H,3-4,9,11-20H2","O=C1C2CC(CCC2C2C3C1CCC1C3C(CC2)NC2C1CCC1C2C(=O)C2(C(C1=O)CCCC2)O)Nc1cccc2c1C(=O)c1ccccc1C2=O","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP2D6;CYP3A4",67899,"3-(anthraquinon-1-ylamino)anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16H)-trione","4395-53-3","JACFBUVEFBYGAX-UHFFFAOYSA-N","ABRHJYJBLJLCIE-UHFFFAOYSA-N","InChI=1S/C45H50N2O6/c48-40-26-6-1-2-7-27(26)43(51)37-28(40)8-5-10-33(37)46-21-11-12-22-23-17-18-34-36-24(13-15-29(35(23)36)41(49)31(22)20-21)25-14-16-30-38(39(25)47-34)44(52)45(53)19-4-3-9-32(45)42(30)50/h1-2,5-8,10,21-25,29-32,34-36,38-39,46-47,53H,3-4,9,11-20H2","O=C1C2CC(CCC2C2C3C1CCC1C3C(CC2)NC2C1CCC1C2C(=O)C2(C(C1=O)CCCC2)O)Nc1cccc2c1C(=O)c1ccccc1C2=O","ABRHJYJBLJLCIE-UHFFFAOYSA-N","InChI=1S/C45H50N2O6/c48-40-26-6-1-2-7-27(26)43(51)37-28(40)8-5-10-33(37)46-21-11-12-22-23-17-18-34-36-24(13-15-29(35(23)36)41(49)31(22)20-21)25-14-16-30-38(39(25)47-34)44(52)45(53)19-4-3-9-32(45)42(30)50/h1-2,5-8,10,21-25,29-32,34-36,38-39,46-47,53H,3-4,9,11-20H2","O=C1C2CC(CCC2C2C3C1CCC1C3C(CC2)NC2C1CCC1C2C(=O)C2(C(C1=O)CCCC2)O)Nc1cccc2c1C(=O)c1ccccc1C2=O","C45H50N2O6",5.085,0,714.36688734,715.374163792,737.35610842,732.400712898,713.359610888,773.380740256]
["BTM785",null,null,"ABRIJINEQHMANM-UHFFFAOYSA-N","InChI=1S/C44H80N2O16/c1-16-29-43(10,54)35(50)23(4)32(47)21(2)19-42(9,62-30-18-28(46(14)15)33(48)25(6)57-30)40(61-39-34(49)27(45(12)13)17-22(3)56-39)44(11,55)37(24(5)38(52)59-29)60-31-20-41(8,53)36(51)26(7)58-31/h21-31,33-37,39-40,48-51,53-55H,16-20H2,1-15H3","CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)O)O)C(C)(O)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC1OC(C)C(C(C1)N(C)C)O","BTMR1075","Hydroxylation of penultimate aliphatic tertiary carbon","CYP3A4",48242,"Megalomicin A","28022-11-9","LRWRQTMTYVZKQW-UHFFFAOYSA-N","ABRIJINEQHMANM-UHFFFAOYSA-N","InChI=1S/C44H80N2O16/c1-16-29-43(10,54)35(50)23(4)32(47)21(2)19-42(9,62-30-18-28(46(14)15)33(48)25(6)57-30)40(61-39-34(49)27(45(12)13)17-22(3)56-39)44(11,55)37(24(5)38(52)59-29)60-31-20-41(8,53)36(51)26(7)58-31/h21-31,33-37,39-40,48-51,53-55H,16-20H2,1-15H3","CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)O)O)C(C)(O)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC1OC(C)C(C(C1)N(C)C)O","ABRIJINEQHMANM-UHFFFAOYSA-N","InChI=1S/C44H80N2O16/c1-16-29-43(10,54)35(50)23(4)32(47)21(2)19-42(9,62-30-18-28(46(14)15)33(48)25(6)57-30)40(61-39-34(49)27(45(12)13)17-22(3)56-39)44(11,55)37(24(5)38(52)59-29)60-31-20-41(8,53)36(51)26(7)58-31/h21-31,33-37,39-40,48-51,53-55H,16-20H2,1-15H3","CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)O)O)C(C)(O)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC1OC(C)C(C(C1)N(C)C)O","C44H80N2O16",0.47,0,892.5507845,893.558060952,915.54000558,910.584610058,891.543508048,951.564637416]
["BTM786",null,null,"ABRIWIRPALDPEZ-UHFFFAOYSA-N","InChI=1S/C17H20N2O3/c1-2-19(11-13-7-9-18-10-8-13)17(22)16(12-20)14-3-5-15(21)6-4-14/h3-10,16,20-21H,2,11-12H2,1H3","OCC(C(=O)N(Cc1ccncc1)CC)c1ccc(cc1)O","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2C19",22780,"Tropicamide","1508-75-4","BGDKAVGWHJFAGW-UHFFFAOYSA-N","ABRIWIRPALDPEZ-UHFFFAOYSA-N","InChI=1S/C17H20N2O3/c1-2-19(11-13-7-9-18-10-8-13)17(22)16(12-20)14-3-5-15(21)6-4-14/h3-10,16,20-21H,2,11-12H2,1H3","OCC(C(=O)N(Cc1ccncc1)CC)c1ccc(cc1)O","ABRIWIRPALDPEZ-UHFFFAOYSA-N","InChI=1S/C17H20N2O3/c1-2-19(11-13-7-9-18-10-8-13)17(22)16(12-20)14-3-5-15(21)6-4-14/h3-10,16,20-21H,2,11-12H2,1H3","OCC(C(=O)N(Cc1ccncc1)CC)c1ccc(cc1)O","C17H20N2O3",0.937999999999999,0,300.14739252,301.154668972,323.1366136,318.181218078,299.140116068,359.161245435999]
["BTM787","1-(4-chlorophenyl)-2-phenylethanol",null,"ABRLOTURLDQJIL-UHFFFAOYSA-N","InChI=1S/C14H13ClO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,14,16H,10H2","Clc1ccc(cc1)C(Cc1ccccc1)O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",32090,"4'-Chloro-2-phenylacetophenone","1889-71-0","DXVALSKCLLBZEB-UHFFFAOYSA-N","ABRLOTURLDQJIL-UHFFFAOYSA-N","InChI=1S/C14H13ClO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,14,16H,10H2","Clc1ccc(cc1)C(Cc1ccccc1)O","ABRLOTURLDQJIL-UHFFFAOYSA-N","InChI=1S/C14H13ClO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,14,16H,10H2","Clc1ccc(cc1)C(Cc1ccccc1)O","C14H13Cl1O1",3.804,0,232.065492746,233.072769198,255.054713826,250.099318304,231.058216294,291.079345662]
["BTM788",null,null,"ABRNVPGYSONJOY-UHFFFAOYSA-N","InChI=1S/C13H14As2N2O5S/c16-9-3-7(1-2-11(9)18)14-15-8-4-10(17-6-23(21)22)13(20)12(19)5-8/h1-5,17-20H,6,16H2,(H,21,22)","OS(=O)CNc1cc([AsH]=[AsH]c2ccc(c(c2)N)O)cc(c1O)O","BTMR1037","O-Hydroxylation of phenol","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",68885,"neoarsphenamine","457-60-3","MHGUWTNANUUNBK-UHFFFAOYSA-N","NIZLNGKFRTUMAN-UHFFFAOYSA-N","InChI=1S/C13H18As2N2O5S/c16-9-3-7(1-2-11(9)18)14-15-8-4-10(17-6-23(21)22)13(20)12(19)5-8/h1-5,17-20H,6,14-16H2,(H,21,22)","OS(=O)CNc1cc([AsH]=[AsH]c2ccc(c(c2)N)O)cc(c1O)O","NIZLNGKFRTUMAN-UHFFFAOYSA-N","InChI=1S/C13H18As2N2O5S/c16-9-3-7(1-2-11(9)18)14-15-8-4-10(17-6-23(21)22)13(20)12(19)5-8/h1-5,17-20H,6,14-16H2,(H,21,22)","OS(=O)CNc1cc([AsH]=[AsH]c2ccc(c(c2)N)O)cc(c1O)O","C13H16As2N2O5S1",0.245999999999999,0,461.921185362,462.928461814,484.910406442,479.95501092,460.91390891,520.935038278]
["BTM789",null,null,"ABROPJCWSRRLQZ-UHFFFAOYSA-N","InChI=1S/C20H28N2O/c1-17(9-5-2-3-8-16-23)21-19-12-14-20(15-13-19)22-18-10-6-4-7-11-18/h4,6-7,10-15,17,21-23H,2-3,5,8-9,16H2,1H3","OCCCCCCC(Nc1ccc(cc1)Nc1ccccc1)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",23272,"N-(1-Methylheptyl)-N'-phenyl-1,4-benzenediamine","15233-47-3","JQTYAZKTBXWQOM-UHFFFAOYSA-N","ABROPJCWSRRLQZ-UHFFFAOYSA-N","InChI=1S/C20H28N2O/c1-17(9-5-2-3-8-16-23)21-19-12-14-20(15-13-19)22-18-10-6-4-7-11-18/h4,6-7,10-15,17,21-23H,2-3,5,8-9,16H2,1H3","OCCCCCCC(Nc1ccc(cc1)Nc1ccccc1)C","ABROPJCWSRRLQZ-UHFFFAOYSA-N","InChI=1S/C20H28N2O/c1-17(9-5-2-3-8-16-23)21-19-12-14-20(15-13-19)22-18-10-6-4-7-11-18/h4,6-7,10-15,17,21-23H,2-3,5,8-9,16H2,1H3","OCCCCCCC(Nc1ccc(cc1)Nc1ccccc1)C","C20H28N2O1",4.632,0,312.220163536,313.227439988,335.209384616,330.253989094,311.212887084,371.234016451999]
["BTM790",null,null,"ABRORBDZBZDNFJ-VBYOPMKFSA-O","InChI=1S/C38H37N3O5S3/c1-3-39-23-21-27(31-25-30(42)18-19-32(31)39)17-20-33-38(43)40(4-2)34(47-33)26-35-41(22-11-12-24-49(44,45)46)36(28-13-7-5-8-14-28)37(48-35)29-15-9-6-10-16-29/h5-10,13-21,23,25-26H,3-4,11-12,22,24H2,1-2H3,(H-,42,44,45,46)/p+1/b27-17+,33-20?","CCn1c(=Cc2sc(c([n+]2CCCCS(=O)(=O)O)c2ccccc2)c2ccccc2)sc(=C/C=c/2\\ccn(c3c2cc(O)cc3)CC)c1=O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",136489,"2-[[4,5-diphenyl-3-(4-sulphonatobutyl)thiazol-2(3H)-ylidene]methyl]-3-ethyl-5-[(1-ethylquinolin-4(1H)-ylidene)ethylidene]-4-oxothiazolium","93857-86-4","OVDBZLXPSPWOBD-UHFFFAOYSA-O","ABRORBDZBZDNFJ-UHFFFAOYSA-O","InChI=1S/C38H37N3O5S3/c1-3-39-23-21-27(31-25-30(42)18-19-32(31)39)17-20-33-38(43)40(4-2)34(47-33)26-35-41(22-11-12-24-49(44,45)46)36(28-13-7-5-8-14-28)37(48-35)29-15-9-6-10-16-29/h5-10,13-21,23,25-26H,3-4,11-12,22,24H2,1-2H3,(H-,42,44,45,46)/p+1","CCn1c(=Cc2sc(c([n+]2CCCCS(=O)(=O)O)c2ccccc2)c2ccccc2)sc(=CC=c2ccn(c3c2cc(O)cc3)CC)c1=O","ABRORBDZBZDNFJ-UHFFFAOYSA-O","InChI=1S/C38H37N3O5S3/c1-3-39-23-21-27(31-25-30(42)18-19-32(31)39)17-20-33-38(43)40(4-2)34(47-33)26-35-41(22-11-12-24-49(44,45)46)36(28-13-7-5-8-14-28)37(48-35)29-15-9-6-10-16-29/h5-10,13-21,23,25-26H,3-4,11-12,22,24H2,1-2H3,(H-,42,44,45,46)/p+1","CCn1c(=Cc2sc(c([n+]2CCCCS(=O)(=O)O)c2ccccc2)c2ccccc2)sc(=CC=c2ccn(c3c2cc(O)cc3)CC)c1=O","C38H38N3O5S3",7.81199999999999,1,712.197358536,713.204634988,735.186579616,730.231184094,711.190082084,771.211211452]
["BTM791",null,null,"ABRPOVHLECKSHD-UHFFFAOYSA-N","InChI=1S/C18H20N2O4/c1-3-12-8-7-10-14(21)16(12)20-18(23)17(22)19-13-9-5-6-11-15(13)24-4-2/h5-11,21H,3-4H2,1-2H3,(H,19,22)(H,20,23)","CCOc1ccccc1NC(=O)C(=O)Nc1c(O)cccc1CC","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",41056,"Ethanediamide, N-(2-ethoxyphenyl)-N'-(2-ethylphenyl)-","23949-66-8","YIMHRDBSVCPJOV-UHFFFAOYSA-N","ABRPOVHLECKSHD-UHFFFAOYSA-N","InChI=1S/C18H20N2O4/c1-3-12-8-7-10-14(21)16(12)20-18(23)17(22)19-13-9-5-6-11-15(13)24-4-2/h5-11,21H,3-4H2,1-2H3,(H,19,22)(H,20,23)","CCOc1ccccc1NC(=O)C(=O)Nc1c(O)cccc1CC","ABRPOVHLECKSHD-UHFFFAOYSA-N","InChI=1S/C18H20N2O4/c1-3-12-8-7-10-14(21)16(12)20-18(23)17(22)19-13-9-5-6-11-15(13)24-4-2/h5-11,21H,3-4H2,1-2H3,(H,19,22)(H,20,23)","CCOc1ccccc1NC(=O)C(=O)Nc1c(O)cccc1CC","C18H20N2O4",3.07499999999999,0,328.14230714,329.149583592,351.13152822,346.176132698,327.135030688,387.156160056]
["BTM792",null,null,"ABRSDAQHLZJIHQ-UHFFFAOYSA-N","InChI=1S/C16H19ClO4/c17-12-8-11(13(18)6-7-15(20)21)9-14(19)16(12)10-4-2-1-3-5-10/h8-10,19H,1-7H2,(H,20,21)","OC(=O)CCC(=O)c1cc(O)c(c(c1)Cl)C1CCCCC1","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2B6;CYP2C9;CYP2C19;CYP3A4",54783,"Bucloxic acid","32808-51-8","IJTPQQVCKPZIMV-UHFFFAOYSA-N","ABRSDAQHLZJIHQ-UHFFFAOYSA-N","InChI=1S/C16H19ClO4/c17-12-8-11(13(18)6-7-15(20)21)9-14(19)16(12)10-4-2-1-3-5-10/h8-10,19H,1-7H2,(H,20,21)","OC(=O)CCC(=O)c1cc(O)c(c(c1)Cl)C1CCCCC1","ABRSDAQHLZJIHQ-UHFFFAOYSA-N","InChI=1S/C16H19ClO4/c17-12-8-11(13(18)6-7-15(20)21)9-14(19)16(12)10-4-2-1-3-5-10/h8-10,19H,1-7H2,(H,20,21)","OC(=O)CCC(=O)c1cc(O)c(c(c1)Cl)C1CCCCC1","C16H19Cl1O4",4.04599999999999,0,310.097186798,311.10446325,333.086407878,328.131012356,309.089910346,369.111039714]
["BTM793",null,null,"ABRSZPLROZOLLQ-UHFFFAOYSA-N","InChI=1S/C22H28O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18,21,25H,5,8-9,12-13H2,1-3H3,(H,23,24)","OC(=O)CCCCCC(C1=C(C)C(C(=C(C1=O)C)C)O)c1ccccc1","BTMR1171","Reduction of ketone to alcohol","CYP2C9",7344,"seratrodast","112665-43-7","ZBVKEHDGYSLCCC-UHFFFAOYSA-N","ABRSZPLROZOLLQ-UHFFFAOYSA-N","InChI=1S/C22H28O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18,21,25H,5,8-9,12-13H2,1-3H3,(H,23,24)","OC(=O)CCCCCC(C1=C(C)C(C(=C(C1=O)C)C)O)c1ccccc1","ABRSZPLROZOLLQ-UHFFFAOYSA-N","InChI=1S/C22H28O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18,21,25H,5,8-9,12-13H2,1-3H3,(H,23,24)","OC(=O)CCCCCC(C1=C(C)C(C(=C(C1=O)C)C)O)c1ccccc1","C22H28O4",2.631,0,356.198759376,357.206035828,379.187980456,374.232584934,355.191482924,415.212612292]
["BTM795",null,null,"ABRZEZLGHUOCSB-ONEGZZNKSA-N","InChI=1S/C22H18N6O/c1-14-12-17(4-3-10-23)21(29)15(2)20(14)27-19-9-11-25-22(28-19)26-18-7-5-16(13-24)6-8-18/h3-9,11-12,29H,1-2H3,(H2,25,26,27,28)/b4-3+","N#C/C=C/c1cc(C)c(c(c1O)C)N=c1ccnc([nH]1)Nc1ccc(cc1)C#N","BTMR1045;BTMR1047","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4","71898;71900","Rilpivirine","500287-72-9","YIBOMRUWOWDFLG-UHFFFAOYSA-N","ABRZEZLGHUOCSB-ONEGZZNKSA-N","InChI=1S/C22H18N6O/c1-14-12-17(4-3-10-23)21(29)15(2)20(14)27-19-9-11-25-22(28-19)26-18-7-5-16(13-24)6-8-18/h3-9,11-12,29H,1-2H3,(H2,25,26,27,28)/b4-3+","N#C/C=C/c1cc(C)c(c(c1O)C)N=c1ccnc([nH]1)Nc1ccc(cc1)C#N","ABRZEZLGHUOCSB-UHFFFAOYSA-N","InChI=1S/C22H18N6O/c1-14-12-17(4-3-10-23)21(29)15(2)20(14)27-19-9-11-25-22(28-19)26-18-7-5-16(13-24)6-8-18/h3-9,11-12,29H,1-2H3,(H2,25,26,27,28)","N#CC=Cc1cc(C)c(c(c1O)C)N=c1ccnc([nH]1)Nc1ccc(cc1)C#N","C22H18N6O1",3.778,0,382.154209256,383.161485708,405.143430336,400.188034814,381.146932804,441.168062171999]
["BTM796",null,null,"ABRZHYZMHDCZKJ-XNEYRAROSA-N","InChI=1S/C41H43ClN8O5/c1-31-36(30-43)40(44-21-11-23-52-25-27-54-34-15-7-3-8-16-34)50(51)41(45-22-12-24-53-26-28-55-35-17-9-4-10-18-35)39(31)49-48-38-20-19-33(29-37(38)42)47-46-32-13-5-2-6-14-32/h2-10,13-20,29,44-45H,11-12,21-28H2,1H3/b47-46+,49-48+","N#Cc1c(C)c(/N=N/c2ccc(cc2Cl)/N=N/c2ccccc2)c(n(=O)c1NCCCOCCOc1ccccc1)NCCCOCCOc1ccccc1","BTMR0096","Pyridine N-oxidation","CYP2C9;CYP2D6;CYP3A4",93866,"3-Pyridinecarbonitrile, 5-[[2-chloro-4-(phenylazo)phenyl]azo]-4-methyl-2,6-bis[[3-(2-phenoxyethoxy)propyl]amino]-","63281-03-8","SWIMBWSTYURRNJ-UHFFFAOYSA-N","ABRZHYZMHDCZKJ-XNEYRAROSA-N","InChI=1S/C41H43ClN8O5/c1-31-36(30-43)40(44-21-11-23-52-25-27-54-34-15-7-3-8-16-34)50(51)41(45-22-12-24-53-26-28-55-35-17-9-4-10-18-35)39(31)49-48-38-20-19-33(29-37(38)42)47-46-32-13-5-2-6-14-32/h2-10,13-20,29,44-45H,11-12,21-28H2,1H3/b47-46+,49-48+","N#Cc1c(C)c(/N=N/c2ccc(cc2Cl)/N=N/c2ccccc2)c(n(=O)c1NCCCOCCOc1ccccc1)NCCCOCCOc1ccccc1","ABRZHYZMHDCZKJ-UHFFFAOYSA-N","InChI=1S/C41H43ClN8O5/c1-31-36(30-43)40(44-21-11-23-52-25-27-54-34-15-7-3-8-16-34)50(51)41(45-22-12-24-53-26-28-55-35-17-9-4-10-18-35)39(31)49-48-38-20-19-33(29-37(38)42)47-46-32-13-5-2-6-14-32/h2-10,13-20,29,44-45H,11-12,21-28H2,1H3","N#Cc1c(C)c(N=Nc2ccc(cc2Cl)N=Nc2ccccc2)c(n(=O)c1NCCCOCCOc1ccccc1)NCCCOCCOc1ccccc1","C41H43Cl1N8O5",11.9479999999999,0,762.304494266,763.311770718,785.293715346,780.338319824,761.297217814,821.318347181999]
["BTM797",null,null,"ABSCAUZYOBLUFD-UHFFFAOYSA-N","InChI=1S/C10H22N2O/c1-11(2)8-5-10(13)9-12-6-3-4-7-12/h10,13H,3-9H2,1-2H3","OC(CN1CCCC1)CCN(C)C","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP2A6;CYP2B6;CYP2E1;CYP3A4",128343,"N,N-dimethylpyrrolidine-1-butylamine","85614-47-7","HDYZARWVRHUPFD-UHFFFAOYSA-N","ABSCAUZYOBLUFD-UHFFFAOYSA-N","InChI=1S/C10H22N2O/c1-11(2)8-5-10(13)9-12-6-3-4-7-12/h10,13H,3-9H2,1-2H3","OC(CN1CCCC1)CCN(C)C","ABSCAUZYOBLUFD-UHFFFAOYSA-N","InChI=1S/C10H22N2O/c1-11(2)8-5-10(13)9-12-6-3-4-7-12/h10,13H,3-9H2,1-2H3","OC(CN1CCCC1)CCN(C)C","C10H22N2O1",0.107999999999999,0,186.173213344,187.180489796,209.162434424,204.207038902,185.165936892,245.18706626]
["BTM798","4-(hydroxymethyl)-N-methylbenzenesulfonamide",null,"ABSCYNJDGDECPO-UHFFFAOYSA-N","InChI=1S/C8H11NO3S/c1-9-13(11,12)8-4-2-7(6-10)3-5-8/h2-5,9-10H,6H2,1H3","OCc1ccc(cc1)S(=O)(=O)NC","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",95397,"N-methyltoluene-4-sulphonamide","640-61-9","GWLOGZRVYXAHRE-UHFFFAOYSA-N","ABSCYNJDGDECPO-UHFFFAOYSA-N","InChI=1S/C8H11NO3S/c1-9-13(11,12)8-4-2-7(6-10)3-5-8/h2-5,9-10H,6H2,1H3","OCc1ccc(cc1)S(=O)(=O)NC","ABSCYNJDGDECPO-UHFFFAOYSA-N","InChI=1S/C8H11NO3S/c1-9-13(11,12)8-4-2-7(6-10)3-5-8/h2-5,9-10H,6H2,1H3","OCc1ccc(cc1)S(=O)(=O)NC","C8H11N1O3S1",0.0599999999999999,0,201.045963952,202.053240404,224.035185032,219.07978951,200.0386875,260.059816868]
["BTM799",null,null,"ABSGJTBHZNCIOK-UHFFFAOYSA-N","InChI=1S/C31H57O12P/c1-2-3-4-5-6-7-8-11-30-12-9-10-13-31(30)41-27-24-39-22-20-37-18-16-36-17-19-38-21-23-40-26-29-43-44(33,34)42-28-25-35-15-14-32/h9-10,12-13,32H,2-8,11,14-29H2,1H3,(H,33,34)","CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOP(=O)(OCCOCCO)O","BTMR1129","O-Dealkylation of dialkylether","CYP3A4",98796,"3,6,9,12,15-Pentaoxaheptadecan-1-ol, 17-(nonylphenoxy)-, hydrogen phosphate","66172-79-0","CXJNUUJXSIVKDP-UHFFFAOYSA-N","ABSGJTBHZNCIOK-UHFFFAOYSA-N","InChI=1S/C31H57O12P/c1-2-3-4-5-6-7-8-11-30-12-9-10-13-31(30)41-27-24-39-22-20-37-18-16-36-17-19-38-21-23-40-26-29-43-44(33,34)42-28-25-35-15-14-32/h9-10,12-13,32H,2-8,11,14-29H2,1H3,(H,33,34)","CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOP(=O)(OCCOCCO)O","ABSGJTBHZNCIOK-UHFFFAOYSA-N","InChI=1S/C31H57O12P/c1-2-3-4-5-6-7-8-11-30-12-9-10-13-31(30)41-27-24-39-22-20-37-18-16-36-17-19-38-21-23-40-26-29-43-44(33,34)42-28-25-35-15-14-32/h9-10,12-13,32H,2-8,11,14-29H2,1H3,(H,33,34)","CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOP(=O)(OCCOCCO)O","C31H57O12P1",3.34199999999998,0,652.358763754,653.366040206,675.347984834,670.392589312,651.351487302,711.37261667]
["BTM800",null,null,"ABSHOKGBNNOIRN-UHFFFAOYSA-N","InChI=1S/C10H18N2O3/c1-7(13)15-9-3-5-12-6-8(11)2-4-10(9,12)14/h8-9,14H,2-6,11H2,1H3","NC1CCC2(N(C1)CCC2OC(=O)C)O","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2D6",34287,"Slaframine","20084-93-9","YYIUHLPAZILPSG-UHFFFAOYSA-N","ABSHOKGBNNOIRN-UHFFFAOYSA-N","InChI=1S/C10H18N2O3/c1-7(13)15-9-3-5-12-6-8(11)2-4-10(9,12)14/h8-9,14H,2-6,11H2,1H3","NC1CCC2(N(C1)CCC2OC(=O)C)O","ABSHOKGBNNOIRN-UHFFFAOYSA-N","InChI=1S/C10H18N2O3/c1-7(13)15-9-3-5-12-6-8(11)2-4-10(9,12)14/h8-9,14H,2-6,11H2,1H3","NC1CCC2(N(C1)CCC2OC(=O)C)O","C10H18N2O3",-0.495,0,214.131742456,215.139018908,237.120963536,232.165568014,213.124466004,273.145595372]
["BTM801",null,null,"ABSHPZJRGGVLQW-QPJJXVBHSA-N","InChI=1S/C13H17NO2/c1-4-7-13(16)14(5-2)11-8-6-9-12(15)10(11)3/h4,6-9,15H,5H2,1-3H3/b7-4+","CCN(c1cccc(c1C)O)C(=O)/C=C/C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4","70472;70474","Crotamiton","483-63-6","DNTGGZPQPQTDQF-UHFFFAOYSA-N","ABSHPZJRGGVLQW-QPJJXVBHSA-N","InChI=1S/C13H17NO2/c1-4-7-13(16)14(5-2)11-8-6-9-12(15)10(11)3/h4,6-9,15H,5H2,1-3H3/b7-4+","CCN(c1cccc(c1C)O)C(=O)/C=C/C","ABSHPZJRGGVLQW-UHFFFAOYSA-N","InChI=1S/C13H17NO2/c1-4-7-13(16)14(5-2)11-8-6-9-12(15)10(11)3/h4,6-9,15H,5H2,1-3H3","CCN(c1cccc(c1C)O)C(=O)C=CC","C13H17N1O2",2.477,0,219.125928794,220.133205246,242.115149874,237.159754352,218.118652342,278.139781709999]
["BTM802",null,null,"ABSJCIJVNIQBGB-UHFFFAOYSA-N","InChI=1S/C30H50O5/c1-5-7-9-11-13-15-17-24(3)22-34-29(32)27-20-19-26(31)21-28(27)30(33)35-23-25(4)18-16-14-12-10-8-6-2/h19-21,24-25,31H,5-18,22-23H2,1-4H3","CCCCCCCCC(COC(=O)c1cc(O)ccc1C(=O)OCC(CCCCCCCC)C)C","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP3A4",128800,"Bis(2-methyldecyl) phthalate","85851-83-8","KROXVIOWGRNMQS-UHFFFAOYSA-N","ABSJCIJVNIQBGB-UHFFFAOYSA-N","InChI=1S/C30H50O5/c1-5-7-9-11-13-15-17-24(3)22-34-29(32)27-20-19-26(31)21-28(27)30(33)35-23-25(4)18-16-14-12-10-8-6-2/h19-21,24-25,31H,5-18,22-23H2,1-4H3","CCCCCCCCC(COC(=O)c1cc(O)ccc1C(=O)OCC(CCCCCCCC)C)C","ABSJCIJVNIQBGB-UHFFFAOYSA-N","InChI=1S/C30H50O5/c1-5-7-9-11-13-15-17-24(3)22-34-29(32)27-20-19-26(31)21-28(27)30(33)35-23-25(4)18-16-14-12-10-8-6-2/h19-21,24-25,31H,5-18,22-23H2,1-4H3","CCCCCCCCC(COC(=O)c1cc(O)ccc1C(=O)OCC(CCCCCCCC)C)C","C30H50O5",11.61,0,490.3658247,491.373101152,513.35504578,508.399650258,489.358548248,549.379677616]
["BTM803",null,null,"ABSJIACQQKIORD-UHFFFAOYSA-N","InChI=1S/C22H42O8S/c1-9-11-13-16(3)20(4,5)30-19(24)17(31(26,27)28)15-18(23)29-21(6,7)22(8,25)14-12-10-2/h16-17,25H,9-15H2,1-8H3,(H,26,27,28)","CCCCC(C(OC(=O)C(S(=O)(=O)O)CC(=O)OC(C(CCCC)(O)C)(C)C)(C)C)C","BTMR1075;BTMR0053","Hydroxylation of penultimate aliphatic tertiary carbon;Hydroxylation of alkyl methine","CYP3A4",89746,"Sodium 1,4-bis(trimethylhexyl) sulphonatosuccinate","61211-10-7","ICPLKUBLLCINEJ-UHFFFAOYSA-N","ABSJIACQQKIORD-UHFFFAOYSA-N","InChI=1S/C22H42O8S/c1-9-11-13-16(3)20(4,5)30-19(24)17(31(26,27)28)15-18(23)29-21(6,7)22(8,25)14-12-10-2/h16-17,25H,9-15H2,1-8H3,(H,26,27,28)","CCCCC(C(OC(=O)C(S(=O)(=O)O)CC(=O)OC(C(CCCC)(O)C)(C)C)(C)C)C","ABSJIACQQKIORD-UHFFFAOYSA-N","InChI=1S/C22H42O8S/c1-9-11-13-16(3)20(4,5)30-19(24)17(31(26,27)28)15-18(23)29-21(6,7)22(8,25)14-12-10-2/h16-17,25H,9-15H2,1-8H3,(H,26,27,28)","CCCCC(C(OC(=O)C(S(=O)(=O)O)CC(=O)OC(C(CCCC)(O)C)(C)C)(C)C)C","C22H42O8S1",4.535,0,466.260039034,467.267315486,489.249260114,484.293864592,465.252762582,525.27389195]
["BTM804",null,null,"ABSJUBKZHKVZRM-UHFFFAOYSA-N","InChI=1S/C14H18N2O5/c1-9-5-4-6-10(2)13(9)16(11(17)8-20-3)15-7-12(18)21-14(15)19/h4-6,12,18H,7-8H2,1-3H3","COCC(=O)N(c1c(C)cccc1C)N1CC(OC1=O)O","BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2",117790,"Oxadixyl","77732-09-3","UWVQIROCRJWDKL-UHFFFAOYSA-N","ABSJUBKZHKVZRM-UHFFFAOYSA-N","InChI=1S/C14H18N2O5/c1-9-5-4-6-10(2)13(9)16(11(17)8-20-3)15-7-12(18)21-14(15)19/h4-6,12,18H,7-8H2,1-3H3","COCC(=O)N(c1c(C)cccc1C)N1CC(OC1=O)O","ABSJUBKZHKVZRM-UHFFFAOYSA-N","InChI=1S/C14H18N2O5/c1-9-5-4-6-10(2)13(9)16(11(17)8-20-3)15-7-12(18)21-14(15)19/h4-6,12,18H,7-8H2,1-3H3","COCC(=O)N(c1c(C)cccc1C)N1CC(OC1=O)O","C14H18N2O5",0.302,0,294.121571696,295.128848148,317.110792776,312.155397254,293.114295244,353.135424612]
["BTM805",null,null,"ABSKZIYCIYEYPA-UHFFFAOYSA-N","InChI=1S/C18H14Cl4N2O2/c19-11-2-1-10(12(20)5-11)8-25-15(7-24-4-3-23-9-24)16-13(21)6-14(22)17-18(16)26-17/h1-6,9,15,17-18H,7-8H2","ClC1=CC(=C(C2C1O2)C(Cn1cncc1)OCc1ccc(cc1Cl)Cl)Cl","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",39406,"MICONAZOLE NITRATE","22832-87-7","BYBLEWFAAKGYCD-UHFFFAOYSA-N","ABSKZIYCIYEYPA-UHFFFAOYSA-N","InChI=1S/C18H14Cl4N2O2/c19-11-2-1-10(12(20)5-11)8-25-15(7-24-4-3-23-9-24)16-13(21)6-14(22)17-18(16)26-17/h1-6,9,15,17-18H,7-8H2","ClC1=CC(=C(C2C1O2)C(Cn1cncc1)OCc1ccc(cc1Cl)Cl)Cl","ABSKZIYCIYEYPA-UHFFFAOYSA-N","InChI=1S/C18H14Cl4N2O2/c19-11-2-1-10(12(20)5-11)8-25-15(7-24-4-3-23-9-24)16-13(21)6-14(22)17-18(16)26-17/h1-6,9,15,17-18H,7-8H2","ClC1=CC(=C(C2C1O2)C(Cn1cncc1)OCc1ccc(cc1Cl)Cl)Cl","C18H14Cl4N2O2",3.948,0,429.980938548,430.988215,452.970159628,448.014764106,428.973662096,488.994791464]
["BTM806",null,null,"ABSNKMSMFPCHCV-UHFFFAOYSA-N","InChI=1S/C7H7BrOS/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,1H3","CSc1ccc(cc1Br)O","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2A6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",33500,"2-Bromothioanisole","19614-16-5","ALAQDUSTXPEHMH-UHFFFAOYSA-N","ABSNKMSMFPCHCV-UHFFFAOYSA-N","InChI=1S/C7H7BrOS/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,1H3","CSc1ccc(cc1Br)O","ABSNKMSMFPCHCV-UHFFFAOYSA-N","InChI=1S/C7H7BrOS/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,1H3","CSc1ccc(cc1Br)O","C7H7Br1O1S1",3.15599999999999,0,217.940098474,218.947374926,240.929319554,235.973924032,216.932822022,276.953951389999]
["BTM807",null,null,"ABSNXNVXBDFCCP-KJSJNBTQSA-N","InChI=1S/C44H39N3O9S2/c1-4-55-38-24-22-32(26-40(38)57(49,50)51)45-30-18-14-28(15-19-30)42(43-34-10-6-8-12-36(34)47(3)44(43)35-11-7-9-13-37(35)48)29-16-20-31(21-17-29)46-33-23-25-39(56-5-2)41(27-33)58(52,53)54/h6-27,45,48H,4-5H2,1-3H3,(H,49,50,51)(H,52,53,54)/b42-29-,46-31?","CCOc1ccc(cc1S(=O)(=O)O)N=C1C=C/C(=C(\\c2c(c3ccccc3O)n(c3c2cccc3)C)/c2ccc(cc2)Nc2ccc(c(c2)S(=O)(=O)O)OCC)/C=C1","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C9;CYP3A4;CYP2D6",99307,"Sodium hydrogen -2-ethoxy-5-[[4-[[4-[(4-ethoxy-3-sulphonatophenyl)amino]phenyl]-(1H-indol-3-yl-1-methyl-2-phenyl)methylene]-2,5-cyclohexadien-1-ylidene]amino]benzenesulphonate","6661-40-1","WQZZADXTGVTHME-UHFFFAOYSA-N","ABSNXNVXBDFCCP-KJSJNBTQSA-N","InChI=1S/C44H39N3O9S2/c1-4-55-38-24-22-32(26-40(38)57(49,50)51)45-30-18-14-28(15-19-30)42(43-34-10-6-8-12-36(34)47(3)44(43)35-11-7-9-13-37(35)48)29-16-20-31(21-17-29)46-33-23-25-39(56-5-2)41(27-33)58(52,53)54/h6-27,45,48H,4-5H2,1-3H3,(H,49,50,51)(H,52,53,54)/b42-29-,46-31?","CCOc1ccc(cc1S(=O)(=O)O)N=C1C=C/C(=C(\\c2c(c3ccccc3O)n(c3c2cccc3)C)/c2ccc(cc2)Nc2ccc(c(c2)S(=O)(=O)O)OCC)/C=C1","ABSNXNVXBDFCCP-UHFFFAOYSA-N","InChI=1S/C44H39N3O9S2/c1-4-55-38-24-22-32(26-40(38)57(49,50)51)45-30-18-14-28(15-19-30)42(43-34-10-6-8-12-36(34)47(3)44(43)35-11-7-9-13-37(35)48)29-16-20-31(21-17-29)46-33-23-25-39(56-5-2)41(27-33)58(52,53)54/h6-27,45,48H,4-5H2,1-3H3,(H,49,50,51)(H,52,53,54)","CCOc1ccc(cc1S(=O)(=O)O)N=C1C=CC(=C(c2c(c3ccccc3O)n(c3c2cccc3)C)c2ccc(cc2)Nc2ccc(c(c2)S(=O)(=O)O)OCC)C=C1","C44H39N3O9S2",7.013,0,817.212771318,818.22004777,840.201992398,835.246596876,816.205494866,876.226624233999]
["BTM808",null,null,"ABSOPRMQTSCSIR-FLIBITNWSA-N","InChI=1S/C11H12N2O3S/c14-12(15)8-11-13(16,6-7-17-11)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2/b11-8-","O=N(=O)/C=C/1\\SCCN1(=O)Cc1ccccc1","BTMR1100","N-Oxidation of aliphatic tertiary amine","CYP1A2;CYP2D6;CYP3A4",141012,"(2E)-3-Benzyl-2-(nitromethylidene)-1,3-thiazolidine","94776-91-7","TULKOBWQIRTXSH-UHFFFAOYSA-N","ABSOPRMQTSCSIR-UHFFFAOYSA-N","InChI=1S/C11H12N2O3S/c14-12(15)8-11-13(16,6-7-17-11)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2","O=N1(CCSC1=C[N+](=O)[O-])Cc1ccccc1","ABSOPRMQTSCSIR-UHFFFAOYSA-N","InChI=1S/C11H12N2O3S/c14-12(15)8-11-13(16,6-7-17-11)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2","O=N1(CCSC1=C[N+](=O)[O-])Cc1ccccc1","C11H12N2O3S1",1.12,0,252.056862994,253.064139446,275.046084074,270.090688552,251.049586542,311.07071591]
["BTM809",null,null,"ABSPJGUGCFWAML-UHFFFAOYSA-N","InChI=1S/C20H32O4/c1-17(16-21)12-8-6-4-2-3-5-7-11-15-24-20(23)18-13-9-10-14-19(18)22/h9-10,13-14,17,21-22H,2-8,11-12,15-16H2,1H3","OCC(CCCCCCCCCCOC(=O)c1ccccc1O)C","BTMR1061","Hydroxylation of terminal methyl","CYP2C9;CYP2C19;CYP3A4",138898,"11-Methyldodecyl salicylate","94110-04-0","GJXOYLAGGXLISX-UHFFFAOYSA-N","ABSPJGUGCFWAML-UHFFFAOYSA-N","InChI=1S/C20H32O4/c1-17(16-21)12-8-6-4-2-3-5-7-11-15-24-20(23)18-13-9-10-14-19(18)22/h9-10,13-14,17,21-22H,2-8,11-12,15-16H2,1H3","OCC(CCCCCCCCCCOC(=O)c1ccccc1O)C","ABSPJGUGCFWAML-UHFFFAOYSA-N","InChI=1S/C20H32O4/c1-17(16-21)12-8-6-4-2-3-5-7-11-15-24-20(23)18-13-9-10-14-19(18)22/h9-10,13-14,17,21-22H,2-8,11-12,15-16H2,1H3","OCC(CCCCCCCCCCOC(=O)c1ccccc1O)C","C20H32O4",6.41499999999999,0,336.230059504,337.237335956,359.219280584,354.263885062,335.222783052,395.24391242]
["BTM810",null,null,"ABSRFZHKJMKWIR-ATXIYDNESA-N","InChI=1S/C34H26N4O14S3/c1-51-28-12-17(3-9-25(28)35-37-27-16-30(54(45,46)47)23-7-5-20(39)15-24(23)33(27)40)18-4-10-26(29(13-18)52-2)36-38-32-31(55(48,49)50)14-19-11-21(53(42,43)44)6-8-22(19)34(32)41/h3-16,27,32,39H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b37-35+,38-36+","COc1cc(ccc1/N=N/C1C(=O)c2ccc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/C1C=C(c2c(C1=O)cc(cc2)O)S(=O)(=O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP2D6;CYP3A4",96641,"trisodium 4-hydroxy-3-[[4-[(1-hydroxy-4-sulphonato-2-naphthyl)azo]-3,3-dimethoxy[1,1-biphenyl]-4-yl]azo]naphthalene-2,7-disulphonate","6473-33-2","QJKDTXFQBXFYPL-UHFFFAOYSA-N","ABSRFZHKJMKWIR-ATXIYDNESA-N","InChI=1S/C34H26N4O14S3/c1-51-28-12-17(3-9-25(28)35-37-27-16-30(54(45,46)47)23-7-5-20(39)15-24(23)33(27)40)18-4-10-26(29(13-18)52-2)36-38-32-31(55(48,49)50)14-19-11-21(53(42,43)44)6-8-22(19)34(32)41/h3-16,27,32,39H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b37-35+,38-36+","COc1cc(ccc1/N=N/C1C(=O)c2ccc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/C1C=C(c2c(C1=O)cc(cc2)O)S(=O)(=O)O","ABSRFZHKJMKWIR-UHFFFAOYSA-N","InChI=1S/C34H26N4O14S3/c1-51-28-12-17(3-9-25(28)35-37-27-16-30(54(45,46)47)23-7-5-20(39)15-24(23)33(27)40)18-4-10-26(29(13-18)52-2)36-38-32-31(55(48,49)50)14-19-11-21(53(42,43)44)6-8-22(19)34(32)41/h3-16,27,32,39H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)","COc1cc(ccc1N=NC1C(=O)c2ccc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)N=NC1C=C(c2c(C1=O)cc(cc2)O)S(=O)(=O)O","C34H26N4O14S3",2.884,0,810.060763742,811.068040194,833.049984822,828.0945893,809.05348729,869.074616658]
["BTM811",null,null,"ABSSKWZDHRSDFX-UHFFFAOYSA-N","InChI=1S/C8H7BrN2O3/c9-4-1-5-7(12)3-10-8(5)6(2-4)11(13)14/h1-2,7,10,12H,3H2","Brc1cc2C(O)CNc2c(c1)N(=O)=O","BTMR1071;BTMR0071","Hydroxylation of heteroalicyclic secondary carbon;Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4",120313,"5-bromo-7-nitroindoline","80166-90-1","VXKXMHDXFLFIFI-UHFFFAOYSA-N","ABSSKWZDHRSDFX-UHFFFAOYSA-N","InChI=1S/C8H7BrN2O3/c9-4-1-5-7(12)3-10-8(5)6(2-4)11(13)14/h1-2,7,10,12H,3H2","Brc1cc2C(O)CNc2c(c1)[N+](=O)[O-]","ABSSKWZDHRSDFX-UHFFFAOYSA-N","InChI=1S/C8H7BrN2O3/c9-4-1-5-7(12)3-10-8(5)6(2-4)11(13)14/h1-2,7,10,12H,3H2","Brc1cc2C(O)CNc2c(c1)[N+](=O)[O-]","C8H7Br1N2O3",2.72699999999999,0,257.964005004,258.971281456,280.953226084,275.997830562,256.956728552,316.977857919999]
["BTM812",null,null,"ABSUWVPRQZZMCI-UHFFFAOYSA-N","InChI=1S/C28H36NO4/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22/h3,5-11,14-15,23-24,26-27,30H,1,4,12-13,16-20H2,2H3/q+1","C=CCCOc1ccc(cc1)C[N+]1(C)C2CCC1CC(C2)OC(=O)C(c1ccccc1)CO","BTMR1190","Terminal desaturation","CYP2C9;CYP2D6;CYP3A4",49643,"Butropium bromide","29025-14-7","ALVDDLOWVXJXCD-UHFFFAOYSA-N","ABSUWVPRQZZMCI-UHFFFAOYSA-N","InChI=1S/C28H36NO4/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22/h3,5-11,14-15,23-24,26-27,30H,1,4,12-13,16-20H2,2H3/q+1","C=CCCOc1ccc(cc1)C[N+]1(C)C2CCC1CC(C2)OC(=O)C(c1ccccc1)CO","ABSUWVPRQZZMCI-UHFFFAOYSA-N","InChI=1S/C28H36NO4/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22/h3,5-11,14-15,23-24,26-27,30H,1,4,12-13,16-20H2,2H3/q+1","C=CCCOc1ccc(cc1)C[N+]1(C)C2CCC1CC(C2)OC(=O)C(c1ccccc1)CO","C28H36N1O4",4.246,1,450.264433642,451.271710094,473.253654722,468.2982592,449.25715719,509.278286558]
["BTM813",null,null,"ABSVOFSFOAEXJK-UHFFFAOYSA-N","InChI=1S/C7H12N2O3/c1-9(2)7(12)4-3-5(10)6(11)8-4/h4-5,10H,3H2,1-2H3,(H,8,11)","O=C(C1N=C(C(C1)O)O)N(C)C","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP3A4",94114,"(S)-N,N-dimethyl-5-oxopyrrolidine-2-carboxamide","63438-53-9","XANBEQKZEYIHTQ-UHFFFAOYSA-N","ABSVOFSFOAEXJK-UHFFFAOYSA-N","InChI=1S/C7H12N2O3/c1-9(2)7(12)4-3-5(10)6(11)8-4/h4-5,10H,3H2,1-2H3,(H,8,11)","O=C(C1N=C(C(C1)O)O)N(C)C","ABSVOFSFOAEXJK-UHFFFAOYSA-N","InChI=1S/C7H12N2O3/c1-9(2)7(12)4-3-5(10)6(11)8-4/h4-5,10H,3H2,1-2H3,(H,8,11)","O=C(C1N=C(C(C1)O)O)N(C)C","C7H12N2O3",-1.04999999999999,0,172.084792264,173.092068716,195.074013344,190.118617822,171.077515812,231.09864518]
["BTM814",null,null,"ABSVSUUJKRDHCG-UHFFFAOYSA-N","InChI=1S/C15H17NO4S/c17-10-9-16(14-6-2-1-3-7-14)12-13-5-4-8-15(11-13)21(18,19)20/h1-8,11,17H,9-10,12H2,(H,18,19,20)","OCCN(c1ccccc1)Cc1cccc(c1)S(=O)(=O)O","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",1061,"3-((Ethylphenylamino)methyl)benzenesulfonic acid","101-11-1","BQGRVFPPZJPWPB-UHFFFAOYSA-N","ABSVSUUJKRDHCG-UHFFFAOYSA-N","InChI=1S/C15H17NO4S/c17-10-9-16(14-6-2-1-3-7-14)12-13-5-4-8-15(11-13)21(18,19)20/h1-8,11,17H,9-10,12H2,(H,18,19,20)","OCCN(c1ccccc1)Cc1cccc(c1)S(=O)(=O)O","ABSVSUUJKRDHCG-UHFFFAOYSA-N","InChI=1S/C15H17NO4S/c17-10-9-16(14-6-2-1-3-7-14)12-13-5-4-8-15(11-13)21(18,19)20/h1-8,11,17H,9-10,12H2,(H,18,19,20)","OCCN(c1ccccc1)Cc1cccc(c1)S(=O)(=O)O","C15H17N1O4S1",1.82599999999999,0,307.087828764,308.095105216,330.077049844,325.121654322,306.080552312,366.101681679999]
["BTM815",null,null,"ABSXTZCTOVJWDC-UHFFFAOYSA-N","InChI=1S/C21H24N4O8S/c1-13(25(12-27)9-15-8-23-18(10-26)24-20(15)22)17(34-21(30)16-4-3-6-31-16)5-7-32-19(29)11-33-14(2)28/h3-4,6,8,12,26H,5,7,9-11H2,1-2H3,(H2,22,23,24)","O=CN(C(=C(SC(=O)c1ccco1)CCOC(=O)COC(=O)C)C)Cc1cnc([nH]c1=N)CO","BTMR1058","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring","CYP2D6;CYP3A4",904,"ACEFURTIAMINE","10072-48-7","MYBUGVXNAHWTOL-UHFFFAOYSA-N","ABSXTZCTOVJWDC-UHFFFAOYSA-N","InChI=1S/C21H24N4O8S/c1-13(25(12-27)9-15-8-23-18(10-26)24-20(15)22)17(34-21(30)16-4-3-6-31-16)5-7-32-19(29)11-33-14(2)28/h3-4,6,8,12,26H,5,7,9-11H2,1-2H3,(H2,22,23,24)","O=CN(C(=C(SC(=O)c1ccco1)CCOC(=O)COC(=O)C)C)Cc1cnc([nH]c1=N)CO","ABSXTZCTOVJWDC-UHFFFAOYSA-N","InChI=1S/C21H24N4O8S/c1-13(25(12-27)9-15-8-23-18(10-26)24-20(15)22)17(34-21(30)16-4-3-6-31-16)5-7-32-19(29)11-33-14(2)28/h3-4,6,8,12,26H,5,7,9-11H2,1-2H3,(H2,22,23,24)","O=CN(C(=C(SC(=O)c1ccco1)CCOC(=O)COC(=O)C)C)Cc1cnc([nH]c1=N)CO","C21H24N4O8S1",0.140999999999999,0,492.131484498,493.13876095,515.120705578,510.165310056,491.124208046,551.145337414]
["BTM816","2-(phenylamino)cyclohexan-1-ol",null,"ABSZYEUMTNJQPI-UHFFFAOYSA-N","InChI=1S/C12H17NO/c14-12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-3,6-7,11-14H,4-5,8-9H2","OC1CCCCC1Nc1ccccc1","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP1A2;CYP2C19;CYP2D6;CYP3A4",30775,"N-Cyclohexylaniline","1821-36-9","TXTHKGMZDDTZFD-UHFFFAOYSA-N","ABSZYEUMTNJQPI-UHFFFAOYSA-N","InChI=1S/C12H17NO/c14-12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-3,6-7,11-14H,4-5,8-9H2","OC1CCCCC1Nc1ccccc1","ABSZYEUMTNJQPI-UHFFFAOYSA-N","InChI=1S/C12H17NO/c14-12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-3,6-7,11-14H,4-5,8-9H2","OC1CCCCC1Nc1ccccc1","C12H17N1O1",2.68399999999999,0,191.131014174,192.138290626,214.120235254,209.164839732,190.123737722,250.14486709]
["BTM817",null,null,"ABTBTRQIICMJSH-UHFFFAOYSA-N","InChI=1S/C16H14N2O6S/c19-14-3-1-2-11-10(14)5-6-12(16(11)21)17-18-13-8-9(25(22,23)24)4-7-15(13)20/h1-5,7-8,14,18-20H,6H2,(H,22,23,24)","O=C1C(=NNc2cc(ccc2O)S(=O)(=O)O)CC=C2C1=CC=CC2O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",44579,"3-[(1,5-dihydroxy-2-naphthyl)azo]-4-hydroxybenzenesulfonic acid","25747-07-3","ZIPMCUXRDDQBLZ-UHFFFAOYSA-N","FEIAUHVJPAVUSK-ISLYRVAYSA-N","InChI=1S/C16H14N2O6S/c19-14-3-1-2-11-10(14)5-6-12(16(11)21)17-18-13-8-9(25(22,23)24)4-7-15(13)20/h1-5,7-8,12,14,19-20H,6H2,(H,22,23,24)/b18-17+","O=C1C(CC=C2C1=CC=CC2O)/N=N/c1cc(ccc1O)S(=O)(=O)O","FEIAUHVJPAVUSK-UHFFFAOYSA-N","InChI=1S/C16H14N2O6S/c19-14-3-1-2-11-10(14)5-6-12(16(11)21)17-18-13-8-9(25(22,23)24)4-7-15(13)20/h1-5,7-8,12,14,19-20H,6H2,(H,22,23,24)","O=C1C(CC=C2C1=CC=CC2O)N=Nc1cc(ccc1O)S(=O)(=O)O","C16H14N2O6S1",-0.180999999999999,0,362.057256918,363.06453337,385.046477998,380.091082476,361.049980466,421.071109833999]
["BTM818",null,null,"ABTCAQBRPNDSPK-MLGMXDONSA-N","InChI=1S/C43H35ClN4O3/c1-25-22-37(45-47-42-31-12-6-4-10-28(31)16-18-39(42)50)26(2)20-34(25)41(33-14-8-9-15-36(33)44)35-21-27(3)38(23-30(35)24-49)46-48-43-32-13-7-5-11-29(32)17-19-40(43)51/h4-23,41,49-51H,24H2,1-3H3/b47-45+,48-46+","OCc1cc(/N=N/c2c(O)ccc3c2cccc3)c(cc1C(c1cc(C)c(cc1C)/N=N/c1c(O)ccc2c1cccc2)c1ccccc1Cl)C","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",99744,"2-Naphthalenol, 1,1'-[[(2-chlorophenyl)methylene]bis[(2,5-dimethyl-4,1-phenylene)azo]]bis-","6706-75-8","RJSNDQUKUMPPJN-UHFFFAOYSA-N","ABTCAQBRPNDSPK-MLGMXDONSA-N","InChI=1S/C43H35ClN4O3/c1-25-22-37(45-47-42-31-12-6-4-10-28(31)16-18-39(42)50)26(2)20-34(25)41(33-14-8-9-15-36(33)44)35-21-27(3)38(23-30(35)24-49)46-48-43-32-13-7-5-11-29(32)17-19-40(43)51/h4-23,41,49-51H,24H2,1-3H3/b47-45+,48-46+","OCc1cc(/N=N/c2c(O)ccc3c2cccc3)c(cc1C(c1cc(C)c(cc1C)/N=N/c1c(O)ccc2c1cccc2)c1ccccc1Cl)C","ABTCAQBRPNDSPK-UHFFFAOYSA-N","InChI=1S/C43H35ClN4O3/c1-25-22-37(45-47-42-31-12-6-4-10-28(31)16-18-39(42)50)26(2)20-34(25)41(33-14-8-9-15-36(33)44)35-21-27(3)38(23-30(35)24-49)46-48-43-32-13-7-5-11-29(32)17-19-40(43)51/h4-23,41,49-51H,24H2,1-3H3","OCc1cc(N=Nc2c(O)ccc3c2cccc3)c(cc1C(c1cc(C)c(cc1C)N=Nc1c(O)ccc2c1cccc2)c1ccccc1Cl)C","C43H35Cl1N4O3",12.0999999999999,0,690.23976873,691.247045182,713.22898981,708.273594288,689.232492278,749.253621646]
["BTM819",null,null,"ABTCHFCOCCUPDO-UHFFFAOYSA-N","InChI=1S/C13H14N4O7S2/c1-25(21,22)16-26(23,24)9-3-5-11(12(7-9)17(19)20)15-8-2-4-10(14)13(18)6-8/h2-7,15-16,18H,14H2,1H3","O=N(=O)c1cc(ccc1Nc1ccc(c(c1)O)N)S(=O)(=O)NS(=O)(=O)C","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",123290,"4-[(4-aminophenyl)amino]-N-(methylsulphonyl)-3-nitrobenzenesulphonamide","83763-50-2","WRQIIXLYPOTIEK-UHFFFAOYSA-N","ABTCHFCOCCUPDO-UHFFFAOYSA-N","InChI=1S/C13H14N4O7S2/c1-25(21,22)16-26(23,24)9-3-5-11(12(7-9)17(19)20)15-8-2-4-10(14)13(18)6-8/h2-7,15-16,18H,14H2,1H3","[O-][N+](=O)c1cc(ccc1Nc1ccc(c(c1)O)N)S(=O)(=O)NS(=O)(=O)C","ABTCHFCOCCUPDO-UHFFFAOYSA-N","InChI=1S/C13H14N4O7S2/c1-25(21,22)16-26(23,24)9-3-5-11(12(7-9)17(19)20)15-8-2-4-10(14)13(18)6-8/h2-7,15-16,18H,14H2,1H3","[O-][N+](=O)c1cc(ccc1Nc1ccc(c(c1)O)N)S(=O)(=O)NS(=O)(=O)C","C13H14N4O7S2",1.63299999999999,0,402.030390288,403.03766674,425.019611368,420.064215846,401.023113836,461.044243203999]
["BTM820",null,null,"ABTCICSIKKPTBK-UHFFFAOYSA-N","InChI=1S/C9H10Cl2O3S/c10-3-4-15(12,13)5-6-1-2-7(11)9-8(6)14-9/h1-2,8-9H,3-5H2","ClCCS(=O)(=O)CC1=CC=C(C2C1O2)Cl","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",110649,"1-chloro-4-[[(2-chloroethyl)sulphonyl]methyl]benzene","71501-39-8","VYKADJACAOZSEZ-UHFFFAOYSA-N","ABTCICSIKKPTBK-UHFFFAOYSA-N","InChI=1S/C9H10Cl2O3S/c10-3-4-15(12,13)5-6-1-2-7(11)9-8(6)14-9/h1-2,8-9H,3-5H2","ClCCS(=O)(=O)CC1=CC=C(C2C1O2)Cl","ABTCICSIKKPTBK-UHFFFAOYSA-N","InChI=1S/C9H10Cl2O3S/c10-3-4-15(12,13)5-6-1-2-7(11)9-8(6)14-9/h1-2,8-9H,3-5H2","ClCCS(=O)(=O)CC1=CC=C(C2C1O2)Cl","C9H10Cl2O3S1",0.763,0,267.97277033,268.980046782,290.96199141,286.006595888,266.965493878,326.986623245999]
["BTM821",null,null,"ABTCXEKXICGYBH-UHFFFAOYSA-N","InChI=1S/C12H20N2O/c1-6-8(3)11(12(14)15)9(4)7(2)10(6)5-13/h12,15H,5,13-14H2,1-4H3","NCc1c(C)c(C)c(c(c1C)C)C(O)N","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2D6;CYP3A4",54127,"Hexamethylbenzene-a1,a4-diamine","32321-30-5","BQBSCHUAHABRME-UHFFFAOYSA-N","ABTCXEKXICGYBH-UHFFFAOYSA-N","InChI=1S/C12H20N2O/c1-6-8(3)11(12(14)15)9(4)7(2)10(6)5-13/h12,15H,5,13-14H2,1-4H3","NCc1c(C)c(C)c(c(c1C)C)C(O)N","ABTCXEKXICGYBH-UHFFFAOYSA-N","InChI=1S/C12H20N2O/c1-6-8(3)11(12(14)15)9(4)7(2)10(6)5-13/h12,15H,5,13-14H2,1-4H3","NCc1c(C)c(C)c(c(c1C)C)C(O)N","C12H20N2O1",1.545,0,208.15756328,209.164839732,231.14678436,226.191388838,207.150286828,267.171416196]
["BTM822",null,null,"ABTDUJPPNLNXSW-UHFFFAOYSA-N","InChI=1S/C15H24N4O3S2/c1-4-7-23-24-14(5-6-20)11(2)18(10-21)9-13-8-17-12(3)19(22)15(13)16/h8,10,20H,4-7,9,16H2,1-3H3","OCCC(=C(N(Cc1cnc(n(=O)c1N)C)C=O)C)SSCCC","BTMR1115","N-Oxidation of pyrimidine","CYP3A4","86212;86211","Prosultiamine","59-58-5","UDCIYVVYDCXLSX-UHFFFAOYSA-N","ABTDUJPPNLNXSW-UHFFFAOYSA-N","InChI=1S/C15H24N4O3S2/c1-4-7-23-24-14(5-6-20)11(2)18(10-21)9-13-8-17-12(3)19(22)15(13)16/h8,10,20H,4-7,9,16H2,1-3H3","OCCC(=C(N(Cc1cnc(n(=O)c1N)C)C=O)C)SSCCC","ABTDUJPPNLNXSW-UHFFFAOYSA-N","InChI=1S/C15H24N4O3S2/c1-4-7-23-24-14(5-6-20)11(2)18(10-21)9-13-8-17-12(3)19(22)15(13)16/h8,10,20H,4-7,9,16H2,1-3H3","OCCC(=C(N(Cc1cnc(n(=O)c1N)C)C=O)C)SSCCC","C15H24N4O3S2",2.12399999999999,0,372.128982128,373.13625858,395.118203208,390.162807686,371.121705676,431.142835044]
["BTM823",null,null,"ABTGHUUCWNLHMR-UHFFFAOYSA-N","InChI=1S/C15H21ClO4/c1-5-8(2)7-18-15(17)10(4)19-12-9(3)6-11(16)13-14(12)20-13/h6,8,10,13-14H,5,7H2,1-4H3","CC(C(=O)OCC(CC)C)OC1=C(C)C=C(C2C1O2)Cl","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",142578,"2-methylbutyl 2-(4-chloro-2-methylphenoxy)propionate","97635-42-2","XALBPNKLACRSBK-UHFFFAOYSA-N","ABTGHUUCWNLHMR-UHFFFAOYSA-N","InChI=1S/C15H21ClO4/c1-5-8(2)7-18-15(17)10(4)19-12-9(3)6-11(16)13-14(12)20-13/h6,8,10,13-14H,5,7H2,1-4H3","CC(C(=O)OCC(CC)C)OC1=C(C)C=C(C2C1O2)Cl","ABTGHUUCWNLHMR-UHFFFAOYSA-N","InChI=1S/C15H21ClO4/c1-5-8(2)7-18-15(17)10(4)19-12-9(3)6-11(16)13-14(12)20-13/h6,8,10,13-14H,5,7H2,1-4H3","CC(C(=O)OCC(CC)C)OC1=C(C)C=C(C2C1O2)Cl","C15H21Cl1O4",2.889,0,300.112836862,301.120113314,323.102057942,318.14666242,299.10556041,359.126689778]
["BTM824",null,null,"ABTJRGPBSWQEDL-UHFFFAOYSA-N","InChI=1S/C21H26N2O4/c1-22(2)7-9-26-14-5-6-15-16-12-19(24)20(27-10-8-23(3)4)13-18(16)21(25)17(15)11-14/h5-6,11-13,24H,7-10H2,1-4H3","CN(CCOc1ccc2c(c1)C(=O)c1c2cc(c(c1)OCCN(C)C)O)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",49138,"2,7-bis[2-(dimethylamino)ethoxy]-9H-fluoren-9-one dihydrochloride","28712-30-3","WVGDOXLWDJMWGP-UHFFFAOYSA-N","ABTJRGPBSWQEDL-UHFFFAOYSA-N","InChI=1S/C21H26N2O4/c1-22(2)7-9-26-14-5-6-15-16-12-19(24)20(27-10-8-23(3)4)13-18(16)21(25)17(15)11-14/h5-6,11-13,24H,7-10H2,1-4H3","CN(CCOc1ccc2c(c1)C(=O)c1c2cc(c(c1)OCCN(C)C)O)C","ABTJRGPBSWQEDL-UHFFFAOYSA-N","InChI=1S/C21H26N2O4/c1-22(2)7-9-26-14-5-6-15-16-12-19(24)20(27-10-8-23(3)4)13-18(16)21(25)17(15)11-14/h5-6,11-13,24H,7-10H2,1-4H3","CN(CCOc1ccc2c(c1)C(=O)c1c2cc(c(c1)OCCN(C)C)O)C","C21H26N2O4",2.356,0,370.189257332,371.196533784,393.178478412,388.22308289,369.18198088,429.203110248]
["BTM825",null,null,"ABTLPKRHACBWBI-RHRRPTPYSA-N","InChI=1S/C24H29ClO7/c25-17-6-5-7-18(14-17)30-16-24(31-12-13-32-24)11-10-20-19(21(26)15-22(20)27)8-3-1-2-4-9-23(28)29/h1,3,5-7,10-11,14,19-20,22,27H,2,4,8-9,12-13,15-16H2,(H,28,29)/b3-1+,11-10+","OC(=O)CCC/C=C/CC1C(=O)CC(C1/C=C/C1(OCCO1)COc1cccc(c1)Cl)O","BTMR0079","Oxidation of secondary alcohol to ketone","CYP2C9",4267,"LANPROSTON","105674-77-9","RWTBSBMVEFAIJX-UHFFFAOYSA-N","ABTLPKRHACBWBI-RHRRPTPYSA-N","InChI=1S/C24H29ClO7/c25-17-6-5-7-18(14-17)30-16-24(31-12-13-32-24)11-10-20-19(21(26)15-22(20)27)8-3-1-2-4-9-23(28)29/h1,3,5-7,10-11,14,19-20,22,27H,2,4,8-9,12-13,15-16H2,(H,28,29)/b3-1+,11-10+","OC(=O)CCC/C=C/CC1C(=O)CC(C1/C=C/C1(OCCO1)COc1cccc(c1)Cl)O","ABTLPKRHACBWBI-UHFFFAOYSA-N","InChI=1S/C24H29ClO7/c25-17-6-5-7-18(14-17)30-16-24(31-12-13-32-24)11-10-20-19(21(26)15-22(20)27)8-3-1-2-4-9-23(28)29/h1,3,5-7,10-11,14,19-20,22,27H,2,4,8-9,12-13,15-16H2,(H,28,29)","OC(=O)CCCC=CCC1C(=O)CC(C1C=CC1(OCCO1)COc1cccc(c1)Cl)O","C24H29Cl1O7",2.594,0,464.160180978,465.16745743,487.149402058,482.194006536,463.152904526,523.174033894]
["BTM826",null,null,"ABTNLEGQQSVBHG-UHFFFAOYSA-N","InChI=1S/C17H21O6PS/c1-2-20-24(25,21-10-9-18)23-12-7-8-14-13-5-3-4-6-15(13)17(19)22-16(14)11-12/h7-8,11,18H,2-6,9-10H2,1H3","OCCOP(=S)(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)OCC","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",83518,"O,O-diethyl O-,8,9,10-tetrahydro-6-oxo-benzo(c)chromen-3-yl phosphorothioate","572-48-5","NSMRHYDOKZAMKJ-UHFFFAOYSA-N","ABTNLEGQQSVBHG-UHFFFAOYSA-N","InChI=1S/C17H21O6PS/c1-2-20-24(25,21-10-9-18)23-12-7-8-14-13-5-3-4-6-15(13)17(19)22-16(14)11-12/h7-8,11,18H,2-6,9-10H2,1H3","OCCOP(=S)(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)OCC","ABTNLEGQQSVBHG-UHFFFAOYSA-N","InChI=1S/C17H21O6PS/c1-2-20-24(25,21-10-9-18)23-12-7-8-14-13-5-3-4-6-15(13)17(19)22-16(14)11-12/h7-8,11,18H,2-6,9-10H2,1H3","OCCOP(=S)(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)OCC","C17H21O6P1S1",4.77099999999999,0,384.079645612,385.086922064,407.068866692,402.11347117,383.07236916,443.093498528]
["BTM827",null,null,"ABTQGYQPIWRRSH-UHFFFAOYSA-N","InChI=1S/C23H24N4O4S/c28-21-15-7-3-4-8-16(15)22(29)27(21)14-11-19-24-20(31-25-19)17-9-10-18(32-17)23(30)26-12-5-1-2-6-13-26/h3-4,7-10,23,30H,1-2,5-6,11-14H2","OC(c1ccc(s1)c1onc(n1)CCN1C(=O)c2c(C1=O)cccc2)N1CCCCCC1","BTMR1077;BTMR1081","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2C19",34395,"2-(2-{5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl}ethyl)-1H-isoindole-1,3(2H)-dione","201545-86-0","QUKKMGJVXHURCY-UHFFFAOYSA-N","ABTQGYQPIWRRSH-UHFFFAOYSA-N","InChI=1S/C23H24N4O4S/c28-21-15-7-3-4-8-16(15)22(29)27(21)14-11-19-24-20(31-25-19)17-9-10-18(32-17)23(30)26-12-5-1-2-6-13-26/h3-4,7-10,23,30H,1-2,5-6,11-14H2","OC(c1ccc(s1)c1onc(n1)CCN1C(=O)c2c(C1=O)cccc2)N1CCCCCC1","ABTQGYQPIWRRSH-UHFFFAOYSA-N","InChI=1S/C23H24N4O4S/c28-21-15-7-3-4-8-16(15)22(29)27(21)14-11-19-24-20(31-25-19)17-9-10-18(32-17)23(30)26-12-5-1-2-6-13-26/h3-4,7-10,23,30H,1-2,5-6,11-14H2","OC(c1ccc(s1)c1onc(n1)CCN1C(=O)c2c(C1=O)cccc2)N1CCCCCC1","C23H24N4O4S1",2.335,0,452.151826018,453.15910247,475.141047098,470.185651576,451.144549566,511.165678933999]
["BTM828",null,null,"ABTSKZOBMISJIF-UHFFFAOYSA-N","InChI=1S/C17H12O/c18-15-6-5-11-7-14-8-12-3-1-2-4-16(12)17(14)10-13(11)9-15/h1-7,9-10,18H,8H2","Oc1ccc2c(c1)cc1c(c2)Cc2c1cccc2","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP2E1;CYP3A4",41603,"2,3-Benzofluorene","243-17-4","HAPOJKSPCGLOOD-UHFFFAOYSA-N","ABTSKZOBMISJIF-UHFFFAOYSA-N","InChI=1S/C17H12O/c18-15-6-5-11-7-14-8-12-3-1-2-4-16(12)17(14)10-13(11)9-15/h1-7,9-10,18H,8H2","Oc1ccc2c(c1)cc1c(c2)Cc2c1cccc2","ABTSKZOBMISJIF-UHFFFAOYSA-N","InChI=1S/C17H12O/c18-15-6-5-11-7-14-8-12-3-1-2-4-16(12)17(14)10-13(11)9-15/h1-7,9-10,18H,8H2","Oc1ccc2c(c1)cc1c(c2)Cc2c1cccc2","C17H12O1",4.76599999999999,0,232.088815004,233.096091456,255.078036084,250.122640562,231.081538552,291.10266792]
["BTM829",null,null,"ABTXXYNUELNFKD-UHFFFAOYSA-N","InChI=1S/C13H10ClNO2/c14-9-5-6-11-13(17-11)12(9)15-10-4-2-1-3-8(10)7-16/h1-7,11,13,15H","O=Cc1ccccc1NC1=C(Cl)C=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",111152,"2-(2-(Chlorophenyl)amino)benzaldehyde","71758-44-6","DAAHPDZFLSFYPJ-UHFFFAOYSA-N","JECAEOAKQFYAJL-NTCAYCPXSA-N","InChI=1S/C13H10ClNO2/c14-9-5-6-11-13(17-11)12(9)15-10-4-2-1-3-8(10)7-16/h1-7,9,11,13H/b15-12+","O=Cc1ccccc1/N=C/1\\C(Cl)C=CC2C1O2","JECAEOAKQFYAJL-UHFFFAOYSA-N","InChI=1S/C13H10ClNO2/c14-9-5-6-11-13(17-11)12(9)15-10-4-2-1-3-8(10)7-16/h1-7,9,11,13H","O=Cc1ccccc1N=C1C(Cl)C=CC2C1O2","C13H10Cl1N1O2",1.424,0,247.04000628,248.047282732,270.02922736,265.073831838,246.032729828,306.053859195999]
["BTM830",null,null,"ABUBKAMLUVOXSP-UHFFFAOYSA-N","InChI=1S/C2H3NO4/c4-1-2-7-3(5)6/h1H,2H2","O=CCON(=O)=O","BTMR1129;BTMR1140;BTMR0105;BTMR1142;BTMR1139;BTMR1245","O-Dealkylation of dialkylether;N-Dealkylation of acyclic secondary amine;Oxidation of primary alcohol to aldehyde;N-Dealkylation of acyclic tertiary amine;N-Dealkylation of tertiary carboxamide","CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2E1;CYP1A2;CYP2A6;CYP2C8;CYP2C19","6435;122072;25780;109555;107607;20065","2,2'-[ethane-1,2-diylbis(oxy)]bisethyl dinitrate;2-(nitropropylamino)ethyl nitrate;2-hydroxyethyl nitrate;trolnitrate;Diethylene glycol dinitrate;sinitrodil","111-22-8;82486-83-7;16051-48-2;7077-34-1;693-21-0;143248-63-9","AGCQZYRSTIRJFM-UHFFFAOYSA-N;HLSBBBUIVPEGKK-UHFFFAOYSA-N;HTKIMWYSDZQQBP-UHFFFAOYSA-N;HWKQNAWCHQMZHK-UHFFFAOYSA-N;LYAGTVMJGHTIDH-UHFFFAOYSA-N;POVFCWQCRHXYAB-UHFFFAOYSA-N","ABUBKAMLUVOXSP-UHFFFAOYSA-N","InChI=1S/C2H3NO4/c4-1-2-7-3(5)6/h1H,2H2","O=CCO[N+](=O)[O-]","ABUBKAMLUVOXSP-UHFFFAOYSA-N","InChI=1S/C2H3NO4/c4-1-2-7-3(5)6/h1H,2H2","O=CCO[N+](=O)[O-]","C2H3N1O4",0.248999999999999,0,105.006207586,106.013484038,127.995428666,123.040033144,103.998931134,164.020060501999]
["BTM831",null,null,"ABUGDCIBUFFDAY-UHFFFAOYSA-N","InChI=1S/C37H61N2O5/c1-6-18-39(19-12-9-13-20-39)31-22-28-26-21-32(41)29-23-33(43-25(3)40)30(38-16-10-8-11-17-38)24-37(29,5)27(26)14-15-36(28,4)35(31)44-34(42)7-2/h6,26-33,35,41H,1,7-24H2,2-5H3/q+1","C=CC[N+]1(CCCCC1)C1CC2C(C1OC(=O)CC)(C)CCC1C2CC(O)C2C1(C)CC(C(C2)OC(=O)C)N1CCCCC1","BTMR0402","6-Hydroxylation of sterol","CYP3A4",24394,"Rapacuronium","156137-99-4","HTIKWNNIPGXLGM-UHFFFAOYSA-N","ABUGDCIBUFFDAY-UHFFFAOYSA-N","InChI=1S/C37H61N2O5/c1-6-18-39(19-12-9-13-20-39)31-22-28-26-21-32(41)29-23-33(43-25(3)40)30(38-16-10-8-11-17-38)24-37(29,5)27(26)14-15-36(28,4)35(31)44-34(42)7-2/h6,26-33,35,41H,1,7-24H2,2-5H3/q+1","C=CC[N+]1(CCCCC1)C1CC2C(C1OC(=O)CC)(C)CCC1C2CC(O)C2C1(C)CC(C(C2)OC(=O)C)N1CCCCC1","ABUGDCIBUFFDAY-UHFFFAOYSA-N","InChI=1S/C37H61N2O5/c1-6-18-39(19-12-9-13-20-39)31-22-28-26-21-32(41)29-23-33(43-25(3)40)30(38-16-10-8-11-17-38)24-37(29,5)27(26)14-15-36(28,4)35(31)44-34(42)7-2/h6,26-33,35,41H,1,7-24H2,2-5H3/q+1","C=CC[N+]1(CCCCC1)C1CC2C(C1OC(=O)CC)(C)CCC1C2CC(O)C2C1(C)CC(C(C2)OC(=O)C)N1CCCCC1","C37H61N2O5",5.98199999999999,1,613.458048072,614.465324524,636.447269152,631.49187363,612.45077162,672.471900987999]
["BTM832",null,null,"ABUHKZZTHQPLGS-UHFFFAOYSA-N","InChI=1S/C13H17ClN2O3/c1-13(2,3)8(17)5-9(18)16-7-4-6(15)11-12(19-11)10(7)14/h4,11-12H,5,15H2,1-3H3,(H,16,18)","OC(=NC1=C(Cl)C2C(C(=C1)N)O2)CC(=O)C(C)(C)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",86579,"Pentanamide, N-(5-amino-2-chlorophenyl)-4,4-dimethyl-3-oxo-","59191-99-0","YCUUYCDRYVMBGY-UHFFFAOYSA-N","ZKRLXZGNPDLDHS-UHFFFAOYSA-N","InChI=1S/C13H17ClN2O3/c1-13(2,3)8(17)5-9(18)16-7-4-6(15)11-12(19-11)10(7)14/h11-12,15H,4-5H2,1-3H3,(H,16,18)","OC(=NC1=C(Cl)C2C(C(=N)C1)O2)CC(=O)C(C)(C)C","ZKRLXZGNPDLDHS-UHFFFAOYSA-N","InChI=1S/C13H17ClN2O3/c1-13(2,3)8(17)5-9(18)16-7-4-6(15)11-12(19-11)10(7)14/h11-12,15H,4-5H2,1-3H3,(H,16,18)","OC(=NC1=C(Cl)C2C(C(=N)C1)O2)CC(=O)C(C)(C)C","C13H17Cl1N2O3",0.289,0,284.092770134,285.100046586,307.081991214,302.126595692,283.085493682,343.10662305]
["BTM834",null,null,"ABUMDKBZEMZRSN-UHFFFAOYSA-N","InChI=1S/C16H22Cl2O4/c1-12(19)6-4-2-3-5-9-21-16(20)11-22-15-8-7-13(17)10-14(15)18/h7-8,10,12,19H,2-6,9,11H2,1H3","CC(CCCCCCOC(=O)COc1ccc(cc1Cl)Cl)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",32870,"2,4-D-octyl [ISO]","1928-44-5","JWEDKKSQRXHXJD-UHFFFAOYSA-N","ABUMDKBZEMZRSN-UHFFFAOYSA-N","InChI=1S/C16H22Cl2O4/c1-12(19)6-4-2-3-5-9-21-16(20)11-22-15-8-7-13(17)10-14(15)18/h7-8,10,12,19H,2-6,9,11H2,1H3","CC(CCCCCCOC(=O)COc1ccc(cc1Cl)Cl)O","ABUMDKBZEMZRSN-UHFFFAOYSA-N","InChI=1S/C16H22Cl2O4/c1-12(19)6-4-2-3-5-9-21-16(20)11-22-15-8-7-13(17)10-14(15)18/h7-8,10,12,19H,2-6,9,11H2,1H3","CC(CCCCCCOC(=O)COc1ccc(cc1Cl)Cl)O","C16H22Cl2O4",4.636,0,348.089514604,349.096791056,371.078735684,366.123340162,347.082238152,407.10336752]
["BTM835","diethyl 2-hydroxyethyl phosphate",null,"ABUPITQJZCZPNC-UHFFFAOYSA-N","InChI=1S/C6H15O5P/c1-3-9-12(8,10-4-2)11-6-5-7/h7H,3-6H2,1-2H3","OCCOP(=O)(OCC)OCC","BTMR1061","Hydroxylation of terminal methyl","CYP2A6;CYP2B6;CYP2C9;CYP2D6;CYP2E1",104573,"Octadecanoic acid, reaction products with diethylenetriamine and triethyl phosphate","68478-72-8","DQWPFSLDHJDLRL-UHFFFAOYSA-N","ABUPITQJZCZPNC-UHFFFAOYSA-N","InChI=1S/C6H15O5P/c1-3-9-12(8,10-4-2)11-6-5-7/h7H,3-6H2,1-2H3","OCCOP(=O)(OCC)OCC","ABUPITQJZCZPNC-UHFFFAOYSA-N","InChI=1S/C6H15O5P/c1-3-9-12(8,10-4-2)11-6-5-7/h7H,3-6H2,1-2H3","OCCOP(=O)(OCC)OCC","C6H15O5P1",-0.552999999999999,0,198.06571007,199.072986522,221.05493115,216.099535628,197.058433618,257.079562986]
["BTM836",null,null,"ABUQAFVUYDNJPR-UHFFFAOYSA-N","InChI=1S/C25H44N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30-25-20-19-23(22-24(25)26)31(28,29)27-2/h3,19-20,22,27H,1,4-18,21,26H2,2H3","C=CCCCCCCCCCCCCCCCCOc1ccc(cc1N)S(=O)(=O)NC","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",142231,"3-amino-N-methyl-4-(octadecyloxy)benzenesulphonamide","97158-35-5","UZSVPPCZPGPYKY-UHFFFAOYSA-N","ABUQAFVUYDNJPR-UHFFFAOYSA-N","InChI=1S/C25H44N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30-25-20-19-23(22-24(25)26)31(28,29)27-2/h3,19-20,22,27H,1,4-18,21,26H2,2H3","C=CCCCCCCCCCCCCCCCCOc1ccc(cc1N)S(=O)(=O)NC","ABUQAFVUYDNJPR-UHFFFAOYSA-N","InChI=1S/C25H44N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30-25-20-19-23(22-24(25)26)31(28,29)27-2/h3,19-20,22,27H,1,4-18,21,26H2,2H3","C=CCCCCCCCCCCCCCCCCOc1ccc(cc1N)S(=O)(=O)NC","C25H44N2O3S1",8.91899999999999,0,452.307264018,453.31454047,475.296485098,470.341089576,451.299987566,511.321116934]
["BTM837",null,null,"ABURTDDUWPWFNM-UHFFFAOYSA-N","InChI=1S/C22H20N2O/c23-15-14-18-17-10-4-6-12-20(17)24(16-8-2-1-3-9-16)22(18)19-11-5-7-13-21(19)25/h1-13,25H,14-15,23H2","NCCc1c(c2ccccc2O)n(c2c1cccc2)c1ccccc1","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2D6",49399,"1,2-diphenyl-1H-indole-3-ethylamine","28856-24-8","RUAJRKRPPGDWBK-UHFFFAOYSA-N","ABURTDDUWPWFNM-UHFFFAOYSA-N","InChI=1S/C22H20N2O/c23-15-14-18-17-10-4-6-12-20(17)24(16-8-2-1-3-9-16)22(18)19-11-5-7-13-21(19)25/h1-13,25H,14-15,23H2","NCCc1c(c2ccccc2O)n(c2c1cccc2)c1ccccc1","ABURTDDUWPWFNM-UHFFFAOYSA-N","InChI=1S/C22H20N2O/c23-15-14-18-17-10-4-6-12-20(17)24(16-8-2-1-3-9-16)22(18)19-11-5-7-13-21(19)25/h1-13,25H,14-15,23H2","NCCc1c(c2ccccc2O)n(c2c1cccc2)c1ccccc1","C22H20N2O1",4.827,0,328.15756328,329.164839732,351.14678436,346.191388838,327.150286828,387.171416195999]
["BTM838",null,null,"ABUSYUVSINHANX-UHFFFAOYSA-N","InChI=1S/C22H25FN4O3/c23-17-7-5-16(6-8-17)15-27-20-4-2-1-3-19(20)25-21(27)24-18-9-11-26(12-10-18)22(29)30-14-13-28/h1-8,18,28H,9-15H2,(H,24,25)","OCCOC(=O)N1CCC(CC1)N=c1[nH]c2c(n1Cc1ccc(cc1)F)cccc2","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",125064,"Ethyl 4-((1-((4-fluorophenyl)methyl)-1H-benzimidazol-2-yl)amino)piperidine-1-carboxylate","84501-68-8","MMPSFTZVUMTCKV-UHFFFAOYSA-N","ABUSYUVSINHANX-UHFFFAOYSA-N","InChI=1S/C22H25FN4O3/c23-17-7-5-16(6-8-17)15-27-20-4-2-1-3-19(20)25-21(27)24-18-9-11-26(12-10-18)22(29)30-14-13-28/h1-8,18,28H,9-15H2,(H,24,25)","OCCOC(=O)N1CCC(CC1)N=c1[nH]c2c(n1Cc1ccc(cc1)F)cccc2","ABUSYUVSINHANX-UHFFFAOYSA-N","InChI=1S/C22H25FN4O3/c23-17-7-5-16(6-8-17)15-27-20-4-2-1-3-19(20)25-21(27)24-18-9-11-26(12-10-18)22(29)30-14-13-28/h1-8,18,28H,9-15H2,(H,24,25)","OCCOC(=O)N1CCC(CC1)N=c1[nH]c2c(n1Cc1ccc(cc1)F)cccc2","C22H25F1N4O3",3.838,0,412.1910689,413.198345352,435.18028998,430.224894458,411.183792448,471.204921815999]
["BTM839",null,null,"ABUWVIJWFVGLGF-VYXCAHDRSA-N","InChI=1S/C33H27N9O8S/c1-18-16-26(40-37-22-10-12-24(13-11-22)51(48,49)50)29(35)30(28(18)34)41-38-21-8-6-20(7-9-21)36-31(44)19-2-4-23(5-3-19)39-42-33(47)15-14-27(43)25(17-33)32(45)46/h2-17,47H,34-35H2,1H3,(H,36,44)(H,45,46)(H,48,49,50)/b40-37+,41-38+,42-39?","OC(=O)C1=CC(O)(N=Nc2ccc(cc2)C(=Nc2ccc(cc2)/N=N/c2c(N)c(C)cc(c2N)/N=N/c2ccc(cc2)S(=O)(=O)O)O)C=CC1=O","BTMR1057","Hydroxylation of carbon gamma to conjugated carbonyl","CYP2C9;CYP3A4",82971,"Benzoic acid, 5-[[4-[[[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)azo]phenyl]azo]phenyl]amino]carbonyl]phenyl]azo]-2-hydroxy-","56918-92-4","FTLNSJNUVCXODY-UHFFFAOYSA-N","ABUWVIJWFVGLGF-VYXCAHDRSA-N","InChI=1S/C33H27N9O8S/c1-18-16-26(40-37-22-10-12-24(13-11-22)51(48,49)50)29(35)30(28(18)34)41-38-21-8-6-20(7-9-21)36-31(44)19-2-4-23(5-3-19)39-42-33(47)15-14-27(43)25(17-33)32(45)46/h2-17,47H,34-35H2,1H3,(H,36,44)(H,45,46)(H,48,49,50)/b40-37+,41-38+,42-39?","OC(=O)C1=CC(O)(N=Nc2ccc(cc2)C(=Nc2ccc(cc2)/N=N/c2c(N)c(C)cc(c2N)/N=N/c2ccc(cc2)S(=O)(=O)O)O)C=CC1=O","ABUWVIJWFVGLGF-UHFFFAOYSA-N","InChI=1S/C33H27N9O8S/c1-18-16-26(40-37-22-10-12-24(13-11-22)51(48,49)50)29(35)30(28(18)34)41-38-21-8-6-20(7-9-21)36-31(44)19-2-4-23(5-3-19)39-42-33(47)15-14-27(43)25(17-33)32(45)46/h2-17,47H,34-35H2,1H3,(H,36,44)(H,45,46)(H,48,49,50)","OC(=O)C1=CC(O)(N=Nc2ccc(cc2)C(=Nc2ccc(cc2)N=Nc2c(N)c(C)cc(c2N)N=Nc2ccc(cc2)S(=O)(=O)O)O)C=CC1=O","C33H27N9O8S1",4.891,0,709.170329644,710.177606096,732.159550724,727.204155202,708.163053192,768.18418256]
["BTM840",null,null,"ABUXBILEWOICGT-UHFFFAOYSA-N","InChI=1S/C11H21NO2/c13-11-7-3-2-6-10(11)12(14)8-4-1-5-9-12/h10-11,13H,1-9H2","OC1CCCCC1N1(=O)CCCCC1","BTMR1099;BTMR1100","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine","CYP2D6;CYP3A4","115864;115872","trans-2-piperidinocyclohexan-1-ol;cis-2-piperidinocyclohexan-1-ol","7581-94-4;7583-84-8","UXCABTUQGBBPPF-UHFFFAOYSA-N","ABUXBILEWOICGT-UHFFFAOYSA-N","InChI=1S/C11H21NO2/c13-11-7-3-2-6-10(11)12(14)8-4-1-5-9-12/h10-11,13H,1-9H2","OC1CCCCC1N1(=O)CCCCC1","ABUXBILEWOICGT-UHFFFAOYSA-N","InChI=1S/C11H21NO2/c13-11-7-3-2-6-10(11)12(14)8-4-1-5-9-12/h10-11,13H,1-9H2","OC1CCCCC1N1(=O)CCCCC1","C11H21N1O2",0.523999999999999,0,199.157228922,200.164505374,222.146450002,217.19105448,198.14995247,258.171081837999]
["BTM841",null,null,"ABUXMOJJPYFAIK-UHFFFAOYSA-N","InChI=1S/C12H16O2/c13-7-6-9-4-5-10-2-1-3-12(14)11(10)8-9/h1-3,9,13-14H,4-8H2","OCCC1CCc2c(C1)c(O)ccc2","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP3A4",79320,"2-Naphthaleneethanol, 1,2,3,4-tetrahydro-","5441-06-05","SNGODQVIALHLFA-UHFFFAOYSA-N","ABUXMOJJPYFAIK-UHFFFAOYSA-N","InChI=1S/C12H16O2/c13-7-6-9-4-5-10-2-1-3-12(14)11(10)8-9/h1-3,9,13-14H,4-8H2","OCCC1CCc2c(C1)c(O)ccc2","ABUXMOJJPYFAIK-UHFFFAOYSA-N","InChI=1S/C12H16O2/c13-7-6-9-4-5-10-2-1-3-12(14)11(10)8-9/h1-3,9,13-14H,4-8H2","OCCC1CCc2c(C1)c(O)ccc2","C12H16O2",2.179,0,192.115029752,193.122306204,215.104250832,210.14885531,191.1077533,251.128882667999]
["BTM842",null,null,"ABUYEHXVKYNVCL-UHFFFAOYSA-N","InChI=1S/C43H67N11O13S2/c1-5-21(3)33-41(63)53-34(22(4)55)42(64)50-26(18-30(45)56)38(60)51-27(43(65)54-15-8-10-28(54)40(62)49-24(9-7-14-44)37(59)47-19-31(46)57)20-69-68-16-13-32(58)48-25(39(61)52-33)17-23-11-12-29(66-6-2)36-35(23)67-36/h11-12,21-22,24-28,33-36,55H,5-10,13-20,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)","NCCCC(C(=NCC(=N)O)O)N=C(C1CCCN1C(=O)C1CSSCCC(=NC(CC2=CC=C(C3C2O3)OCC)C(=NC(C(=NC(C(=NC(C(=N1)O)CC(=N)O)O)C(O)C)O)C(CC)C)O)O)O","BTMR1028","Epoxidation of arene","CYP3A4","133199;133200","Atosiban","90779-69-4","VWXRQYYUEIYXCZ-UHFFFAOYSA-N","ABUYEHXVKYNVCL-UHFFFAOYSA-N","InChI=1S/C43H67N11O13S2/c1-5-21(3)33-41(63)53-34(22(4)55)42(64)50-26(18-30(45)56)38(60)51-27(43(65)54-15-8-10-28(54)40(62)49-24(9-7-14-44)37(59)47-19-31(46)57)20-69-68-16-13-32(58)48-25(39(61)52-33)17-23-11-12-29(66-6-2)36-35(23)67-36/h11-12,21-22,24-28,33-36,55H,5-10,13-20,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)","NCCCC(C(=NCC(=N)O)O)N=C(C1CCCN1C(=O)C1CSSCCC(=NC(CC2=CC=C(C3C2O3)OCC)C(=NC(C(=NC(C(=NC(C(=N1)O)CC(=N)O)O)C(O)C)O)C(CC)C)O)O)O","ABUYEHXVKYNVCL-UHFFFAOYSA-N","InChI=1S/C43H67N11O13S2/c1-5-21(3)33-41(63)53-34(22(4)55)42(64)50-26(18-30(45)56)38(60)51-27(43(65)54-15-8-10-28(54)40(62)49-24(9-7-14-44)37(59)47-19-31(46)57)20-69-68-16-13-32(58)48-25(39(61)52-33)17-23-11-12-29(66-6-2)36-35(23)67-36/h11-12,21-22,24-28,33-36,55H,5-10,13-20,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)","NCCCC(C(=NCC(=N)O)O)N=C(C1CCCN1C(=O)C1CSSCCC(=NC(CC2=CC=C(C3C2O3)OCC)C(=NC(C(=NC(C(=NC(C(=N1)O)CC(=N)O)O)C(O)C)O)C(CC)C)O)O)O","C43H67N11O13S2",-0.738999999999999,0,1009.436122774,1010.443399226,1032.425343854,1027.469948332,1008.428846322,1068.44997569]
["BTM843",null,null,"ABVANOUNYCSICH-UHFFFAOYSA-N","InChI=1S/C11H19N3O2/c1-3-12-11-13-8(2)9(10(16)14-11)6-4-5-7-15/h9,15H,3-7H2,1-2H3,(H,12,14,16)","OCCCCC1C(=NC(=NCC)N=C1O)C","BTMR1061","Hydroxylation of terminal methyl","CYP3A4",41052,"Ethirimol","23947-60-6","ACRJJMIRPWGXPC-UHFFFAOYSA-N","ABVANOUNYCSICH-UHFFFAOYSA-N","InChI=1S/C11H19N3O2/c1-3-12-11-13-8(2)9(10(16)14-11)6-4-5-7-15/h9,15H,3-7H2,1-2H3,(H,12,14,16)","OCCCCC1C(=NC(=NCC)N=C1O)C","ABVANOUNYCSICH-UHFFFAOYSA-N","InChI=1S/C11H19N3O2/c1-3-12-11-13-8(2)9(10(16)14-11)6-4-5-7-15/h9,15H,3-7H2,1-2H3,(H,12,14,16)","OCCCCC1C(=NC(=NCC)N=C1O)C","C11H19N3O2",-0.293,0,225.147726878,226.15500333,248.136947958,243.181552436,224.140450426,284.161579794]
["BTM844",null,null,"ABVANYQDMAXVGX-UHFFFAOYSA-N","InChI=1S/C16H13ClN2O2/c1-19-13-8-14(20)12(17)7-11(13)16(18-9-15(19)21)10-5-3-2-4-6-10/h2-8,20H,9H2,1H3","O=C1CN=C(c2c(N1C)cc(O)c(c2)Cl)c1ccccc1","BTMR1030;BTMR1040","Aromatic hydroxylation of fused benzene ring;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",67878,"Diazepam","439-14-5","AAOVKJBEBIDNHE-UHFFFAOYSA-N","ABVANYQDMAXVGX-UHFFFAOYSA-N","InChI=1S/C16H13ClN2O2/c1-19-13-8-14(20)12(17)7-11(13)16(18-9-15(19)21)10-5-3-2-4-6-10/h2-8,20H,9H2,1H3","O=C1CN=C(c2c(N1C)cc(O)c(c2)Cl)c1ccccc1","ABVANYQDMAXVGX-UHFFFAOYSA-N","InChI=1S/C16H13ClN2O2/c1-19-13-8-14(20)12(17)7-11(13)16(18-9-15(19)21)10-5-3-2-4-6-10/h2-8,20H,9H2,1H3","O=C1CN=C(c2c(N1C)cc(O)c(c2)Cl)c1ccccc1","C16H13Cl1N2O2",2.512,0,300.066555386,301.073831838,323.055776466,318.100380944,299.059278934,359.080408302]
["BTM845",null,null,"ABVBZHRXVASXAY-UHFFFAOYSA-N","InChI=1S/C10H6O4/c11-5-1-2-6-7(3-5)8(12)4-9(13)10(6)14/h1-3,11H,4H2","Oc1ccc2c(c1)C(=O)CC(=O)C2=O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2C9;CYP3A4",103612,"2-hydroxy-1,4-naphthoquinone, sodium salt","68310-00-9","SLJWCCMDGTZEGQ-UHFFFAOYSA-N","ABVBZHRXVASXAY-UHFFFAOYSA-N","InChI=1S/C10H6O4/c11-5-1-2-6-7(3-5)8(12)4-9(13)10(6)14/h1-3,11H,4H2","Oc1ccc2c(c1)C(=O)CC(=O)C2=O","ABVBZHRXVASXAY-UHFFFAOYSA-N","InChI=1S/C10H6O4/c11-5-1-2-6-7(3-5)8(12)4-9(13)10(6)14/h1-3,11H,4H2","Oc1ccc2c(c1)C(=O)CC(=O)C2=O","C10H6O4",0.265,0,190.026608672,191.033885124,213.015829752,208.06043423,189.01933222,249.040461587999]
["BTM846",null,null,"ABVCQXBUNMZAET-UHFFFAOYSA-N","InChI=1S/C11H12O5/c1-5-4-6(10(12)14-2)7(11(13)15-3)9-8(5)16-9/h4,8-9H,1-3H3","COC(=O)C1=C(C=C(C2C1O2)C)C(=O)OC","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1",34332,"Dimethyl 4-methylphthalate","20116-65-8","GICLKLDOSTVQQA-UHFFFAOYSA-N","ABVCQXBUNMZAET-UHFFFAOYSA-N","InChI=1S/C11H12O5/c1-5-4-6(10(12)14-2)7(11(13)15-3)9-8(5)16-9/h4,8-9H,1-3H3","COC(=O)C1=C(C=C(C2C1O2)C)C(=O)OC","ABVCQXBUNMZAET-UHFFFAOYSA-N","InChI=1S/C11H12O5/c1-5-4-6(10(12)14-2)7(11(13)15-3)9-8(5)16-9/h4,8-9H,1-3H3","COC(=O)C1=C(C=C(C2C1O2)C)C(=O)OC","C11H12O5",-0.056,0,224.068473484,225.075749936,247.057694564,242.102299042,223.061197032,283.0823264]
["BTM847","ethyl 3,4-dihydroxy-5-nitrobenzoate",null,"ABVGKYXWLWSHTJ-UHFFFAOYSA-N","InChI=1S/C9H9NO6/c1-2-16-9(13)5-3-6(10(14)15)8(12)7(11)4-5/h3-4,11-12H,2H2,1H3","CCOC(=O)c1cc(O)c(c(c1)N(=O)=O)O","BTMR1037","O-Hydroxylation of phenol","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",32359,"Ethyl 4-hydroxy-3-nitrobenzoate","19013-10-6","FBHJNBWUGONVNS-UHFFFAOYSA-N","ABVGKYXWLWSHTJ-UHFFFAOYSA-N","InChI=1S/C9H9NO6/c1-2-16-9(13)5-3-6(10(14)15)8(12)7(11)4-5/h3-4,11-12H,2H2,1H3","CCOC(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O","ABVGKYXWLWSHTJ-UHFFFAOYSA-N","InChI=1S/C9H9NO6/c1-2-16-9(13)5-3-6(10(14)15)8(12)7(11)4-5/h3-4,11-12H,2H2,1H3","CCOC(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O","C9H9N1O6",2.47999999999999,0,227.042987018,228.05026347,250.032208098,245.076812576,226.035710566,286.056839934]
["BTM848",null,null,"ABVHAUHIGUPMHL-UHFFFAOYSA-N","InChI=1S/C21H27N3O4/c1-3-24(15-16-25)14-13-20(17-7-5-4-6-8-17)23-28-21(26)22-18-9-11-19(27-2)12-10-18/h4-12,25H,3,13-16H2,1-2H3,(H,22,26)","OCCN(CCC(=NOC(=O)Nc1ccc(cc1)OC)c1ccccc1)CC","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",56682,"anidoxime","34297-34-2","XPHBRTNHVJSEQD-UHFFFAOYSA-N","ABVHAUHIGUPMHL-UHFFFAOYSA-N","InChI=1S/C21H27N3O4/c1-3-24(15-16-25)14-13-20(17-7-5-4-6-8-17)23-28-21(26)22-18-9-11-19(27-2)12-10-18/h4-12,25H,3,13-16H2,1-2H3,(H,22,26)","OCCN(CCC(=NOC(=O)Nc1ccc(cc1)OC)c1ccccc1)CC","ABVHAUHIGUPMHL-UHFFFAOYSA-N","InChI=1S/C21H27N3O4/c1-3-24(15-16-25)14-13-20(17-7-5-4-6-8-17)23-28-21(26)22-18-9-11-19(27-2)12-10-18/h4-12,25H,3,13-16H2,1-2H3,(H,22,26)","OCCN(CCC(=NOC(=O)Nc1ccc(cc1)OC)c1ccccc1)CC","C21H27N3O4",3.125,0,385.200156374,386.207432826,408.189377454,403.233981932,384.192879922,444.21400929]
["BTM849",null,null,"ABVHENGJQNRMEG-UHFFFAOYSA-N","InChI=1S/C9H9NO3S/c10-5-8(7-1-4-14-6-7)9(12)13-3-2-11/h1,4,6,8,11H,2-3H2","OCCOC(=O)C(c1cscc1)C#N","BTMR1061","Hydroxylation of terminal methyl","CYP2C9;CYP3A4",36623,"Ethyl 2-cyano-2-(3-thienyl)acetate","21418-54-2","BXETXHHTOKRXCR-UHFFFAOYSA-N","ABVHENGJQNRMEG-UHFFFAOYSA-N","InChI=1S/C9H9NO3S/c10-5-8(7-1-4-14-6-7)9(12)13-3-2-11/h1,4,6,8,11H,2-3H2","OCCOC(=O)C(c1cscc1)C#N","ABVHENGJQNRMEG-UHFFFAOYSA-N","InChI=1S/C9H9NO3S/c10-5-8(7-1-4-14-6-7)9(12)13-3-2-11/h1,4,6,8,11H,2-3H2","OCCOC(=O)C(c1cscc1)C#N","C9H9N1O3S1",-0.0969999999999998,0,211.030313888,212.03759034,234.019534968,229.064139446,210.023037436,270.044166804]
["BTM850",null,null,"ABVHIFZVIMWYQB-UHFFFAOYSA-N","InChI=1S/C14H17N5O5S/c1-9-13(7-20)18-14(24-9)19-15-8-16-25(22,23)12-5-3-11(4-6-12)17-10(2)21/h3-6,8,20H,7H2,1-2H3,(H,15,16)(H,17,21)(H,18,19)","OCc1nc(oc1C)NN=CNS(=O)(=O)c1ccc(cc1)N=C(O)C","BTMR1058","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",46837,"N-(4-(((((4,5-Dimethyloxazol-2-yl)amino)iminomethyl)amino)sulphonyl)phenyl)acetamide","27031-07-8","GVUJSMPEINYUNP-UHFFFAOYSA-N","OLURIHFDEWATBJ-XDJHFCHBSA-N","InChI=1S/C14H17N5O5S/c1-9-13(7-20)18-14(24-9)19-15-8-16-25(22,23)12-5-3-11(4-6-12)17-10(2)21/h3-6,16,20H,7-8H2,1-2H3,(H,17,21)/b19-15+","OCc1nc(oc1C)/N=N/CNS(=O)(=O)c1ccc(cc1)N=C(O)C","OLURIHFDEWATBJ-UHFFFAOYSA-N","InChI=1S/C14H17N5O5S/c1-9-13(7-20)18-14(24-9)19-15-8-16-25(22,23)12-5-3-11(4-6-12)17-10(2)21/h3-6,16,20H,7-8H2,1-2H3,(H,17,21)","OCc1nc(oc1C)N=NCNS(=O)(=O)c1ccc(cc1)N=C(O)C","C14H17N5O5S1",0.513,0,367.095039424,368.102315876,390.084260504,385.128864982,366.087762972,426.108892339999]
["BTM851",null,null,"ABVHUOFVMZTNPI-UHFFFAOYSA-N","InChI=1S/C32H31F2N3O3/c33-32(34)29-22-6-1-3-8-24(22)31(25-9-4-2-7-23(25)30(29)32)37-14-12-36(13-15-37)18-21(39)19-40-28-17-20(38)16-27-26(28)10-5-11-35-27/h1-11,16-17,21,29-31,38-39H,12-15,18-19H2","OC(CN1CCN(CC1)C1c2ccccc2C2C(c3c1cccc3)C2(F)F)COc1cc(O)cc2c1cccn2","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",27595,"LY335979","167465-36-3","IHOVFYSQUDPMCN-UHFFFAOYSA-N","ABVHUOFVMZTNPI-UHFFFAOYSA-N","InChI=1S/C32H31F2N3O3/c33-32(34)29-22-6-1-3-8-24(22)31(25-9-4-2-7-23(25)30(29)32)37-14-12-36(13-15-37)18-21(39)19-40-28-17-20(38)16-27-26(28)10-5-11-35-27/h1-11,16-17,21,29-31,38-39H,12-15,18-19H2","OC(CN1CCN(CC1)C1c2ccccc2C2C(c3c1cccc3)C2(F)F)COc1cc(O)cc2c1cccn2","ABVHUOFVMZTNPI-UHFFFAOYSA-N","InChI=1S/C32H31F2N3O3/c33-32(34)29-22-6-1-3-8-24(22)31(25-9-4-2-7-23(25)30(29)32)37-14-12-36(13-15-37)18-21(39)19-40-28-17-20(38)16-27-26(28)10-5-11-35-27/h1-11,16-17,21,29-31,38-39H,12-15,18-19H2","OC(CN1CCN(CC1)C1c2ccccc2C2C(c3c1cccc3)C2(F)F)COc1cc(O)cc2c1cccn2","C32H31F2N3O3",4.056,0,543.233348282,544.240624734,566.222569362,561.26717384,542.22607183,602.247201198]
["BTM852",null,null,"ABVHWPREXYYHSU-UHFFFAOYSA-N","InChI=1S/C15H16Cl3N5O/c1-23(4-5-24)3-2-20-15-21-8-11(14(19)22-15)10-6-9(16)7-12(17)13(10)18/h5-8H,2-4H2,1H3,(H3,19,20,21,22)","O=CCN(CCN=c1[nH]cc(c(=N)[nH]1)c1cc(Cl)cc(c1Cl)Cl)C","BTMR1145","N-Dealkylation of mixed tertiary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",14026,"sipatrigine","130800-90-7","PDOCBJADCWMDGL-UHFFFAOYSA-N","ABVHWPREXYYHSU-UHFFFAOYSA-N","InChI=1S/C15H16Cl3N5O/c1-23(4-5-24)3-2-20-15-21-8-11(14(19)22-15)10-6-9(16)7-12(17)13(10)18/h5-8H,2-4H2,1H3,(H3,19,20,21,22)","O=CCN(CCN=c1[nH]cc(c(=N)[nH]1)c1cc(Cl)cc(c1Cl)Cl)C","ABVHWPREXYYHSU-UHFFFAOYSA-N","InChI=1S/C15H16Cl3N5O/c1-23(4-5-24)3-2-20-15-21-8-11(14(19)22-15)10-6-9(16)7-12(17)13(10)18/h5-8H,2-4H2,1H3,(H3,19,20,21,22)","O=CCN(CCN=c1[nH]cc(c(=N)[nH]1)c1cc(Cl)cc(c1Cl)Cl)C","C15H16Cl3N5O1",5.172,0,387.042043312,388.049319764,410.031264392,405.07586887,386.03476686,446.055896227999]
["BTM853","5-[3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one","508-79-2","ABVKNZHLRVHZSO-UHFFFAOYSA-N","InChI=1S/C24H34O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13,16-19,25-26,28-29H,4-12,14H2,1H3","OCC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1c1ccc(=O)oc1)C)O","BTMR1172","Reduction of aldehyde to alcohol","CYP3A4",69267,"Bufa-20,22-dienolide, 3,5,14-trihydroxy-19-oxo-, (3ß,5ß)-","465-90-7","TVKPTWJPKVSGJB-UHFFFAOYSA-N","ABVKNZHLRVHZSO-UHFFFAOYSA-N","InChI=1S/C24H34O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13,16-19,25-26,28-29H,4-12,14H2,1H3","OCC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1c1ccc(=O)oc1)C)O","ABVKNZHLRVHZSO-UHFFFAOYSA-N","InChI=1S/C24H34O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13,16-19,25-26,28-29H,4-12,14H2,1H3","OCC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1c1ccc(=O)oc1)C)O","C24H34O6",2.55299999999999,0,418.235538808,419.24281526,441.224759888,436.269364366,417.228262356,477.249391724]
["BTM854",null,null,"ABVMJSZKQTVORJ-UHFFFAOYSA-N","InChI=1S/C15H17FN2O2S/c16-14-3-1-12(2-4-14)15(19)13-5-8-18(20,9-6-13)10-7-17-11-21/h1-4,13H,5-10H2","S=C=NCCN1(=O)CCC(CC1)C(=O)c1ccc(cc1)F","BTMR1099;BTMR1100","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine","CYP1A2;CYP2C19;CYP2D6;CYP3A4",126301,"4-fluorophenyl 1-(2-isothiocyanatoethyl)piperidin-4-yl ketone","84946-22-5","OLRWWWTWDHELJX-UHFFFAOYSA-N","ABVMJSZKQTVORJ-UHFFFAOYSA-N","InChI=1S/C15H17FN2O2S/c16-14-3-1-12(2-4-14)15(19)13-5-8-18(20,9-6-13)10-7-17-11-21/h1-4,13H,5-10H2","S=C=NCCN1(=O)CCC(CC1)C(=O)c1ccc(cc1)F","ABVMJSZKQTVORJ-UHFFFAOYSA-N","InChI=1S/C15H17FN2O2S/c16-14-3-1-12(2-4-14)15(19)13-5-8-18(20,9-6-13)10-7-17-11-21/h1-4,13H,5-10H2","S=C=NCCN1(=O)CCC(CC1)C(=O)c1ccc(cc1)F","C15H17F1N2O2S1",2.305,0,308.099476734,309.106753186,331.088697814,326.133302292,307.092200282,367.113329649999]
["BTM855",null,null,"ABVNVOUZBSIOFQ-UHFFFAOYSA-N","InChI=1S/C20H39N5/c1-3-21-7-4-8-23-20-16-11-15-17-12-22-9-6-18(17)25-19(15)13(2)14(16)5-10-24-20/h13-25H,3-12H2,1-2H3","CCNCCCNC1NCCC2C1CC1C3CNCCC3NC1C2C","BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP2D6;CYP3A4",97563,"pazelliptine","65222-35-7","LPHSYQSMAGVYNT-UHFFFAOYSA-N","ABVNVOUZBSIOFQ-UHFFFAOYSA-N","InChI=1S/C20H39N5/c1-3-21-7-4-8-23-20-16-11-15-17-12-22-9-6-18(17)25-19(15)13(2)14(16)5-10-24-20/h13-25H,3-12H2,1-2H3","CCNCCCNC1NCCC2C1CC1C3CNCCC3NC1C2C","ABVNVOUZBSIOFQ-UHFFFAOYSA-N","InChI=1S/C20H39N5/c1-3-21-7-4-8-23-20-16-11-15-17-12-22-9-6-18(17)25-19(15)13(2)14(16)5-10-24-20/h13-25H,3-12H2,1-2H3","CCNCCCNC1NCCC2C1CC1C3CNCCC3NC1C2C","C20H39N5",1.126,0,349.320546298,350.32782275,372.309767378,367.354371856,348.313269846,408.334399214]
["BTM856",null,null,"ABVOXEAITPUFOA-UHFFFAOYSA-N","InChI=1S/C44H29NO9/c46-41(28-11-4-1-5-12-28)51-35-20-19-27(24-37(35)52-42(47)29-13-6-2-7-14-29)23-34-33-26-39(53-43(48)30-15-8-3-9-16-30)38(25-31(33)21-22-45-34)54-44(49)32-17-10-18-36-40(32)50-36/h1-22,24-26,36,40H,23H2","O=C(c1ccccc1)Oc1cc(ccc1OC(=O)c1ccccc1)Cc1nccc2c1cc(OC(=O)c1ccccc1)c(c2)OC(=O)C1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",85839,"1-((3,4-Bis(benzoyloxy)phenyl)methyl)isoquinoline-6,7-diyl dibenzoate","5878-49-9","MUCMXFLOPWXQCU-UHFFFAOYSA-N","ABVOXEAITPUFOA-UHFFFAOYSA-N","InChI=1S/C44H29NO9/c46-41(28-11-4-1-5-12-28)51-35-20-19-27(24-37(35)52-42(47)29-13-6-2-7-14-29)23-34-33-26-39(53-43(48)30-15-8-3-9-16-30)38(25-31(33)21-22-45-34)54-44(49)32-17-10-18-36-40(32)50-36/h1-22,24-26,36,40H,23H2","O=C(c1ccccc1)Oc1cc(ccc1OC(=O)c1ccccc1)Cc1nccc2c1cc(OC(=O)c1ccccc1)c(c2)OC(=O)C1=CC=CC2C1O2","ABVOXEAITPUFOA-UHFFFAOYSA-N","InChI=1S/C44H29NO9/c46-41(28-11-4-1-5-12-28)51-35-20-19-27(24-37(35)52-42(47)29-13-6-2-7-14-29)23-34-33-26-39(53-43(48)30-15-8-3-9-16-30)38(25-31(33)21-22-45-34)54-44(49)32-17-10-18-36-40(32)50-36/h1-22,24-26,36,40H,23H2","O=C(c1ccccc1)Oc1cc(ccc1OC(=O)c1ccccc1)Cc1nccc2c1cc(OC(=O)c1ccccc1)c(c2)OC(=O)C1=CC=CC2C1O2","C44H29N1O9",7.90099999999999,0,715.184231518,716.19150797,738.173452598,733.218057076,714.176955066,774.198084434]
["BTM857",null,null,"ABVQYPVIXOWBAB-UHFFFAOYSA-N","InChI=1S/C5H12N2O/c1-2-6-5-7(6)3-4-8/h8H,2-5H2,1H3","OCCN1CN1CC","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP2E1;CYP3A4",101584,"1,2-diethyldiaziridine","6794-94-1","PWDZFUBSTVFGCD-UHFFFAOYSA-N","ABVQYPVIXOWBAB-UHFFFAOYSA-N","InChI=1S/C5H12N2O/c1-2-6-5-7(6)3-4-8/h8H,2-5H2,1H3","OCCN1CN1CC","ABVQYPVIXOWBAB-UHFFFAOYSA-N","InChI=1S/C5H12N2O/c1-2-6-5-7(6)3-4-8/h8H,2-5H2,1H3","OCCN1CN1CC","C5H12N2O1",-0.964999999999999,0,116.094963024,117.102239476,139.084184104,134.128788582,115.087686572,175.10881594]
["BTM858",null,null,"ABVRMEYZLJSSMK-UHFFFAOYSA-N","InChI=1S/C24H26O/c1-18-10-6-7-13-21(18)17-22(20-11-4-3-5-12-20)16-19(2)23-14-8-9-15-24(23)25/h3-15,19,22,25H,16-17H2,1-2H3","Cc1ccccc1CC(c1ccccc1)CC(c1ccccc1O)C","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP3A4;CYP2D6",115034,"(1,3-diphenylbutyl)-o-xylene","74921-47-4","CBSMTUWGOKTDIH-UHFFFAOYSA-N","ABVRMEYZLJSSMK-UHFFFAOYSA-N","InChI=1S/C24H26O/c1-18-10-6-7-13-21(18)17-22(20-11-4-3-5-12-20)16-19(2)23-14-8-9-15-24(23)25/h3-15,19,22,25H,16-17H2,1-2H3","Cc1ccccc1CC(c1ccccc1)CC(c1ccccc1O)C","ABVRMEYZLJSSMK-UHFFFAOYSA-N","InChI=1S/C24H26O/c1-18-10-6-7-13-21(18)17-22(20-11-4-3-5-12-20)16-19(2)23-14-8-9-15-24(23)25/h3-15,19,22,25H,16-17H2,1-2H3","Cc1ccccc1CC(c1ccccc1)CC(c1ccccc1O)C","C24H26O1",7.20999999999999,0,330.198365452,331.205641904,353.187586532,348.23219101,329.191089,389.212218368]
["BTM859",null,null,"ABVRXEHSIXMCCQ-YSMZGIGQSA-O","InChI=1S/C31H33Cl2N3O5S/c1-3-34-25-20-23(32)29(33)31(37)30(25)36(17-8-9-18-42(38,39)40)27(34)13-10-14-28-35(4-2)24-19-22(15-16-26(24)41-28)21-11-6-5-7-12-21/h5-7,10-16,19-20,28,37H,3-4,8-9,17-18H2,1-2H3,(H,38,39,40)/p+1/b14-10+,27-13?","CCN1C(/C=C/C=c2[n+](CC)c3c(n2CCCCS(=O)(=O)O)c(O)c(c(c3)Cl)Cl)Oc2c1cc(cc2)c1ccccc1","BTMR1039;BTMR1040","Hydroxylation of aromatic carbon meta to halide group;Hydroxylation of aromatic carbon ortho to halide group","CYP2B6;CYP2C9;CYP2C19;CYP3A4;CYP2C8;CYP2D6",72591,"2-[3-[5,6-dichloro-1-ethyl-1,3-dihydro-3-(4-sulphonatobutyl)-2H-benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-5-phenylbenzoxazolium","50671-46-0","JMPAYCNGHIRJHH-UHFFFAOYSA-O","DZKCYSVNIJGPFH-YSMZGIGQSA-N","InChI=1S/C31H39Cl2N3O5S/c1-3-34-25-20-23(32)29(33)31(37)30(25)36(17-8-9-18-42(38,39)40)27(34)13-10-14-28-35(4-2)24-19-22(15-16-26(24)41-28)21-11-6-5-7-12-21/h5-7,10-16,19,23,25,28-31,37H,3-4,8-9,17-18,20H2,1-2H3,(H,38,39,40)/q+1/b14-10+,27-13?","CC[N+]1C2CC(Cl)C(C(C2N(C1=C/C=C/C1Oc2c(N1CC)cc(cc2)c1ccccc1)CCCCS(=O)(=O)O)O)Cl","DZKCYSVNIJGPFH-UHFFFAOYSA-N","InChI=1S/C31H39Cl2N3O5S/c1-3-34-25-20-23(32)29(33)31(37)30(25)36(17-8-9-18-42(38,39)40)27(34)13-10-14-28-35(4-2)24-19-22(15-16-26(24)41-28)21-11-6-5-7-12-21/h5-7,10-16,19,23,25,28-31,37H,3-4,8-9,17-18,20H2,1-2H3,(H,38,39,40)/q+1","CC[N+]1C2CC(Cl)C(C(C2N(C1=CC=CC1Oc2c(N1CC)cc(cc2)c1ccccc1)CCCCS(=O)(=O)O)O)Cl","C31H39Cl2N3O5S1",null,1,635.198747528,636.20602398,658.187968608,653.232573086,634.191471076,694.212600444]
["BTM860",null,null,"ABVSSKMBMSVDAK-UHFFFAOYSA-N","InChI=1S/C30H37F7N2O5/c1-7-26(3,4)17-9-12-22(19(15-17)27(5,6)8-2)44-23(13-14-40)24(42)38-18-10-11-20(21(41)16-18)39-25(43)28(31,32)29(33,34)30(35,36)37/h9-12,15-16,23,40-41H,7-8,13-14H2,1-6H3,(H,38,42)(H,39,43)","OCCC(C(=Nc1ccc(c(c1)O)N=C(C(C(C(F)(F)F)(F)F)(F)F)O)O)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP2C8;CYP2D6;CYP3A4",57095,"Butyranilide,4'-[2-(2,4-di-tert-pentylphenoxy)butyramido]-2,2,3,3,4,4,4-heptafluoro-2'-hydroxy-","346-10-1","GJVFPXBDZTWODC-UHFFFAOYSA-N","ABVSSKMBMSVDAK-UHFFFAOYSA-N","InChI=1S/C30H37F7N2O5/c1-7-26(3,4)17-9-12-22(19(15-17)27(5,6)8-2)44-23(13-14-40)24(42)38-18-10-11-20(21(41)16-18)39-25(43)28(31,32)29(33,34)30(35,36)37/h9-12,15-16,23,40-41H,7-8,13-14H2,1-6H3,(H,38,42)(H,39,43)","OCCC(C(=Nc1ccc(c(c1)O)N=C(C(C(C(F)(F)F)(F)F)(F)F)O)O)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C","ABVSSKMBMSVDAK-UHFFFAOYSA-N","InChI=1S/C30H37F7N2O5/c1-7-26(3,4)17-9-12-22(19(15-17)27(5,6)8-2)44-23(13-14-40)24(42)38-18-10-11-20(21(41)16-18)39-25(43)28(31,32)29(33,34)30(35,36)37/h9-12,15-16,23,40-41H,7-8,13-14H2,1-6H3,(H,38,42)(H,39,43)","OCCC(C(=Nc1ccc(c(c1)O)N=C(C(C(C(F)(F)F)(F)F)(F)F)O)O)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C","C30H37F7N2O5",8.901,0,638.259069704,639.266346156,661.248290784,656.292895262,637.251793252,697.27292262]
["BTM861",null,null,"ABVSYHZXHOPIOD-UHFFFAOYSA-N","InChI=1S/C36H32N2O5/c39-32-22-20-31(21-23-32)38(25-29-14-6-2-7-15-29)36(41)27-43-34-19-11-10-18-33(34)42-26-35(40)37(30-16-8-3-9-17-30)24-28-12-4-1-5-13-28/h1-23,39H,24-27H2","Oc1ccc(cc1)N(C(=O)COc1ccccc1OCC(=O)N(c1ccccc1)Cc1ccccc1)Cc1ccccc1","BTMR1047;BTMR1035;BTMR1048","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon para to strongly electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2C19",90378,"2,2'-[1,2-phenylenebis(oxy)]bis[N-phenyl-N-(phenylmethyl)acetamide","61595-77-5","PVWNDKPREJPMNY-UHFFFAOYSA-N","ABVSYHZXHOPIOD-UHFFFAOYSA-N","InChI=1S/C36H32N2O5/c39-32-22-20-31(21-23-32)38(25-29-14-6-2-7-15-29)36(41)27-43-34-19-11-10-18-33(34)42-26-35(40)37(30-16-8-3-9-17-30)24-28-12-4-1-5-13-28/h1-23,39H,24-27H2","Oc1ccc(cc1)N(C(=O)COc1ccccc1OCC(=O)N(c1ccccc1)Cc1ccccc1)Cc1ccccc1","ABVSYHZXHOPIOD-UHFFFAOYSA-N","InChI=1S/C36H32N2O5/c39-32-22-20-31(21-23-32)38(25-29-14-6-2-7-15-29)36(41)27-43-34-19-11-10-18-33(34)42-26-35(40)37(30-16-8-3-9-17-30)24-28-12-4-1-5-13-28/h1-23,39H,24-27H2","Oc1ccc(cc1)N(C(=O)COc1ccccc1OCC(=O)N(c1ccccc1)Cc1ccccc1)Cc1ccccc1","C36H32N2O5",6.358,0,572.231122144,573.238398596,595.220343224,590.264947702,571.223845692,631.24497506]
["BTM862","tridecan-1-amine","2869-34-3","ABVVEAHYODGCLZ-UHFFFAOYSA-N","InChI=1S/C13H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-14H2,1H3","CCCCCCCCCCCCCN","BTMR1140","N-Dealkylation of acyclic secondary amine","CYP2B6;CYP2D6",1261,"Tridecanamine, N-tridecyl-, branched and linear","101012-97-9","PZFYOFFTIYJCEW-UHFFFAOYSA-N","ABVVEAHYODGCLZ-UHFFFAOYSA-N","InChI=1S/C13H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-14H2,1H3","CCCCCCCCCCCCCN","ABVVEAHYODGCLZ-UHFFFAOYSA-N","InChI=1S/C13H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-14H2,1H3","CCCCCCCCCCCCCN","C13H29N1",5.90499999999999,0,199.229999938,200.23727639,222.219221018,217.263825496,198.222723486,258.243852853999]
["BTM863",null,null,"ABVVGWPHUFYVNO-UHFFFAOYSA-N","InChI=1S/C22H19F3N4O3/c1-12-16(22(23,24)25)10-17-15(20(12)30)7-9-29(17)21(31)28-14-5-6-19(27-11-14)32-18-4-3-8-26-13(18)2/h3-6,8,10-11,30H,7,9H2,1-2H3,(H,28,31)","OC(=Nc1ccc(nc1)Oc1cccnc1C)N1CCc2c1cc(c(c2O)C)C(F)(F)F","BTMR1032","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",34296,"5-methyl-N-{6-[(2-methylpyridin-3-yl)oxy]pyridin-3-yl}-6-(trifluoromethyl)-2,3-dihydro-1H-indole-1-carboxamide","200940-22-3","ZETBBVYSBABLHL-UHFFFAOYSA-N","ABVVGWPHUFYVNO-UHFFFAOYSA-N","InChI=1S/C22H19F3N4O3/c1-12-16(22(23,24)25)10-17-15(20(12)30)7-9-29(17)21(31)28-14-5-6-19(27-11-14)32-18-4-3-8-26-13(18)2/h3-6,8,10-11,30H,7,9H2,1-2H3,(H,28,31)","OC(=Nc1ccc(nc1)Oc1cccnc1C)N1CCc2c1cc(c(c2O)C)C(F)(F)F","ABVVGWPHUFYVNO-UHFFFAOYSA-N","InChI=1S/C22H19F3N4O3/c1-12-16(22(23,24)25)10-17-15(20(12)30)7-9-29(17)21(31)28-14-5-6-19(27-11-14)32-18-4-3-8-26-13(18)2/h3-6,8,10-11,30H,7,9H2,1-2H3,(H,28,31)","OC(=Nc1ccc(nc1)Oc1cccnc1C)N1CCc2c1cc(c(c2O)C)C(F)(F)F","C22H19F3N4O3",4.34,0,444.140925108,445.14820156,467.130146188,462.174750666,443.133648656,503.154778024]
["BTM864","(2-hydroxyphenyl) 2-hydroxypropanoate",null,"ABVWGODLBSWPHE-UHFFFAOYSA-N","InChI=1S/C9H10O4/c1-6(10)9(12)13-8-5-3-2-4-7(8)11/h2-6,10-11H,1H3","O=C(C(O)C)Oc1ccccc1O","BTMR0052;BTMR1131","O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2C9",87205,"2-methoxyphenyl lactate","59643-85-5","FUSJIKIVYFVQHX-UHFFFAOYSA-N","ABVWGODLBSWPHE-UHFFFAOYSA-N","InChI=1S/C9H10O4/c1-6(10)9(12)13-8-5-3-2-4-7(8)11/h2-6,10-11H,1H3","O=C(C(O)C)Oc1ccccc1O","ABVWGODLBSWPHE-UHFFFAOYSA-N","InChI=1S/C9H10O4/c1-6(10)9(12)13-8-5-3-2-4-7(8)11/h2-6,10-11H,1H3","O=C(C(O)C)Oc1ccccc1O","C9H10O4",0.622,0,182.0579088,183.065185252,205.04712988,200.091734358,181.050632348,241.071761715999]
["BTM865",null,null,"ABVXUIVPGHKGRW-UHFFFAOYSA-N","InChI=1S/C19H24N2O5S2/c22-16-10-12(20-17(23)14(27)9-11-5-2-1-3-6-11)18(24)21-13(19(25)26)7-4-8-15(21)28-16/h1-3,5-6,12-16,22,27H,4,7-10H2,(H,20,23)(H,25,26)","OC1CC(N=C(C(Cc2ccccc2)S)O)C(=O)N2C(S1)CCCC2C(=O)O","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP2C9;CYP3A4",27559,"OMAPATRILAT","167305-00-2","LVRLSYPNFFBYCZ-UHFFFAOYSA-N","ABVXUIVPGHKGRW-UHFFFAOYSA-N","InChI=1S/C19H24N2O5S2/c22-16-10-12(20-17(23)14(27)9-11-5-2-1-3-6-11)18(24)21-13(19(25)26)7-4-8-15(21)28-16/h1-3,5-6,12-16,22,27H,4,7-10H2,(H,20,23)(H,25,26)","OC1CC(N=C(C(Cc2ccccc2)S)O)C(=O)N2C(S1)CCCC2C(=O)O","ABVXUIVPGHKGRW-UHFFFAOYSA-N","InChI=1S/C19H24N2O5S2/c22-16-10-12(20-17(23)14(27)9-11-5-2-1-3-6-11)18(24)21-13(19(25)26)7-4-8-15(21)28-16/h1-3,5-6,12-16,22,27H,4,7-10H2,(H,20,23)(H,25,26)","OC1CC(N=C(C(Cc2ccccc2)S)O)C(=O)N2C(S1)CCCC2C(=O)O","C19H24N2O5S2",1.306,0,424.112663348,425.1199398,447.101884428,442.146488906,423.105386896,483.126516264]
["BTM866",null,null,"ABVYJODROLWIEX-OCEACIFDSA-N","InChI=1S/C24H33N3O4/c1-2-20(28)13-9-7-5-3-4-6-8-12-19-16-17-24(29)22(18-19)26-25-21-14-10-11-15-23(21)27(30)31/h10-11,14-18,20,28-29H,2-9,12-13H2,1H3/b26-25+","CCC(CCCCCCCCCc1ccc(c(c1)/N=N/c1ccccc1N(=O)=O)O)O","BTMR1072","Hydroxylation of antepenultimate aliphatic secondary carbon","CYP1A2;CYP2E1",93752,"4-dodecyl-2-[(2-nitrophenyl)azo]phenol","63216-93-3","HBILSJNKFHVBOX-UHFFFAOYSA-N","ABVYJODROLWIEX-OCEACIFDSA-N","InChI=1S/C24H33N3O4/c1-2-20(28)13-9-7-5-3-4-6-8-12-19-16-17-24(29)22(18-19)26-25-21-14-10-11-15-23(21)27(30)31/h10-11,14-18,20,28-29H,2-9,12-13H2,1H3/b26-25+","CCC(CCCCCCCCCc1ccc(c(c1)/N=N/c1ccccc1[N+](=O)[O-])O)O","ABVYJODROLWIEX-UHFFFAOYSA-N","InChI=1S/C24H33N3O4/c1-2-20(28)13-9-7-5-3-4-6-8-12-19-16-17-24(29)22(18-19)26-25-21-14-10-11-15-23(21)27(30)31/h10-11,14-18,20,28-29H,2-9,12-13H2,1H3","CCC(CCCCCCCCCc1ccc(c(c1)N=Nc1ccccc1[N+](=O)[O-])O)O","C24H33N3O4",8.132,0,427.247106566,428.254383018,450.236327646,445.280932124,426.239830114,486.260959482]
["BTM867",null,null,"ABVYRHCIFODHAR-UHFFFAOYSA-N","InChI=1S/C21H34N2O4/c1-3-11-9-12-10-21(20(26)27-2)17-14(7-8-23(18(11)21)19(12)25)13-5-4-6-15(24)16(13)22-17/h11-19,22,24-25H,3-10H2,1-2H3","CCC1CC2CC3(C1N(C2O)CCC1C3NC2C1CCCC2O)C(=O)OC","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",69383,"Methyl ibogamine-18-carboxylate","467-77-6","LJTRXFYQOVKYKJ-UHFFFAOYSA-N","ABVYRHCIFODHAR-UHFFFAOYSA-N","InChI=1S/C21H34N2O4/c1-3-11-9-12-10-21(20(26)27-2)17-14(7-8-23(18(11)21)19(12)25)13-5-4-6-15(24)16(13)22-17/h11-19,22,24-25H,3-10H2,1-2H3","CCC1CC2CC3(C1N(C2O)CCC1C3NC2C1CCCC2O)C(=O)OC","ABVYRHCIFODHAR-UHFFFAOYSA-N","InChI=1S/C21H34N2O4/c1-3-11-9-12-10-21(20(26)27-2)17-14(7-8-23(18(11)21)19(12)25)13-5-4-6-15(24)16(13)22-17/h11-19,22,24-25H,3-10H2,1-2H3","CCC1CC2CC3(C1N(C2O)CCC1C3NC2C1CCCC2O)C(=O)OC","C21H34N2O4",1.96599999999999,0,378.251857588,379.25913404,401.241078668,396.285683146,377.244581136,437.265710503999]
["BTM868","11-chloroundecan-1-ol",null,"ABVZTCQYYIWWMN-UHFFFAOYSA-N","InChI=1S/C11H23ClO/c12-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2","OCCCCCCCCCCCCl","BTMR1061","Hydroxylation of terminal methyl","CYP2B6",42453,"Undecane, 1-chloro-","2473-03-02","ZHKKNUKCXPWZOP-UHFFFAOYSA-N","ABVZTCQYYIWWMN-UHFFFAOYSA-N","InChI=1S/C11H23ClO/c12-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2","OCCCCCCCCCCCCl","ABVZTCQYYIWWMN-UHFFFAOYSA-N","InChI=1S/C11H23ClO/c12-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2","OCCCCCCCCCCCCl","C11H23Cl1O1",4.54299999999999,0,206.143743066,207.151019518,229.132964146,224.177568624,205.136466614,265.157595982]
["BTM869",null,null,"ABVZYZUQEMMTJZ-FARCUNLSSA-N","InChI=1S/C14H18O3/c15-10-6-1-2-7-11-17-14(16)12-13-8-4-3-5-9-13/h2-5,7-9,15H,1,6,10-12H2/b7-2+","OCCC/C=C/COC(=O)Cc1ccccc1","BTMR1061","Hydroxylation of terminal methyl","CYP2C8",102551,"(E)-hex-2-enyl phenylacetate","68133-78-8","BYGAPGDXGHDYGP-UHFFFAOYSA-N","ABVZYZUQEMMTJZ-FARCUNLSSA-N","InChI=1S/C14H18O3/c15-10-6-1-2-7-11-17-14(16)12-13-8-4-3-5-9-13/h2-5,7-9,15H,1,6,10-12H2/b7-2+","OCCC/C=C/COC(=O)Cc1ccccc1","ABVZYZUQEMMTJZ-UHFFFAOYSA-N","InChI=1S/C14H18O3/c15-10-6-1-2-7-11-17-14(16)12-13-8-4-3-5-9-13/h2-5,7-9,15H,1,6,10-12H2","OCCCC=CCOC(=O)Cc1ccccc1","C14H18O3",2.177,0,234.125594436,235.132870888,257.114815516,252.159419994,233.118317984,293.139447352]
["BTM870",null,null,"ABWAWTTXIDGDJE-UHFFFAOYSA-N","InChI=1S/C12H6O4/c13-11-6-3-1-2-5-9(6)7(12(14)16-11)4-8-10(5)15-8/h1-4,11,13H","OC1OC(=O)c2c3c1cccc3c1c(c2)O1","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",82568,"3-hydroxy-1H,3H-naphtho[1,8-cd]pyran-1-one","5656-90-6","IKHBRFXMNHCNDC-UHFFFAOYSA-N","ABWAWTTXIDGDJE-UHFFFAOYSA-N","InChI=1S/C12H6O4/c13-11-6-3-1-2-5-9(6)7(12(14)16-11)4-8-10(5)15-8/h1-4,11,13H","OC1OC(=O)c2c3c1cccc3c1c(c2)O1","ABWAWTTXIDGDJE-UHFFFAOYSA-N","InChI=1S/C12H6O4/c13-11-6-3-1-2-5-9(6)7(12(14)16-11)4-8-10(5)15-8/h1-4,11,13H","OC1OC(=O)c2c3c1cccc3c1c(c2)O1","C12H6O4",1.902,0,214.026608672,215.033885124,237.015829752,232.06043423,213.01933222,273.040461587999]
["BTM871",null,null,"ABWCLICNSFNPQP-UHFFFAOYSA-N","InChI=1S/C17H21NO2/c1-12(16(19)13-7-4-3-5-8-13)18(2)11-14-9-6-10-15-17(14)20-15/h3-10,12,15-17,19H,11H2,1-2H3","CN(C(C(c1ccccc1)O)C)CC1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4","131654;66756","benzylephedrine;(R*,S*)-(±)a-[1-(methylbenzylamino)ethyl]benzyl alcohol hydrochloride","90-85-7;42407-23-8","KLNGFIBGXXNTLD-UHFFFAOYSA-N","ABWCLICNSFNPQP-UHFFFAOYSA-N","InChI=1S/C17H21NO2/c1-12(16(19)13-7-4-3-5-8-13)18(2)11-14-9-6-10-15-17(14)20-15/h3-10,12,15-17,19H,11H2,1-2H3","CN(C(C(c1ccccc1)O)C)CC1=CC=CC2C1O2","ABWCLICNSFNPQP-UHFFFAOYSA-N","InChI=1S/C17H21NO2/c1-12(16(19)13-7-4-3-5-8-13)18(2)11-14-9-6-10-15-17(14)20-15/h3-10,12,15-17,19H,11H2,1-2H3","CN(C(C(c1ccccc1)O)C)CC1=CC=CC2C1O2","C17H21N1O2",1.618,0,271.157228922,272.164505374,294.146450002,289.19105448,270.14995247,330.171081837999]
["BTM872",null,null,"ABWFMXVWYJSYIT-UHFFFAOYSA-N","InChI=1S/C12H15NO/c1-12(2,3)10-8-9(6-7-13)4-5-11(10)14/h4-5,8,14H,6H2,1-3H3","N#CCc1ccc(c(c1)C(C)(C)C)O","BTMR1045;BTMR1047","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C9;CYP2D6;CYP3A4",125253,"(3-tert-Butylphenyl)acetonitrile","84603-14-5","MTMAASUQMKRKKW-UHFFFAOYSA-N","ABWFMXVWYJSYIT-UHFFFAOYSA-N","InChI=1S/C12H15NO/c1-12(2,3)10-8-9(6-7-13)4-5-11(10)14/h4-5,8,14H,6H2,1-3H3","N#CCc1ccc(c(c1)C(C)(C)C)O","ABWFMXVWYJSYIT-UHFFFAOYSA-N","InChI=1S/C12H15NO/c1-12(2,3)10-8-9(6-7-13)4-5-11(10)14/h4-5,8,14H,6H2,1-3H3","N#CCc1ccc(c(c1)C(C)(C)C)O","C12H15N1O1",2.76,0,189.11536411,190.122640562,212.10458519,207.149189668,188.108087658,248.129217026]
["BTM873",null,null,"ABWGVTFPCNTUCU-UHFFFAOYSA-N","InChI=1S/C16H21NO3/c1-2-14(18)17-9-8-16(19)7-5-11-3-4-13-12(15(11)16)6-10-20-13/h3-4,19H,2,5-10H2,1H3,(H,17,18)","CCC(=NCCC1(O)CCc2c1c1CCOc1cc2)O","BTMR0071","Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4",33562,"Ramelteon","196597-26-9","YLXDSYKOBKBWJQ-UHFFFAOYSA-N","ABWGVTFPCNTUCU-UHFFFAOYSA-N","InChI=1S/C16H21NO3/c1-2-14(18)17-9-8-16(19)7-5-11-3-4-13-12(15(11)16)6-10-20-13/h3-4,19H,2,5-10H2,1H3,(H,17,18)","CCC(=NCCC1(O)CCc2c1c1CCOc1cc2)O","ABWGVTFPCNTUCU-UHFFFAOYSA-N","InChI=1S/C16H21NO3/c1-2-14(18)17-9-8-16(19)7-5-11-3-4-13-12(15(11)16)6-10-20-13/h3-4,19H,2,5-10H2,1H3,(H,17,18)","CCC(=NCCC1(O)CCc2c1c1CCOc1cc2)O","C16H21N1O3",1.495,0,275.152143542,276.159419994,298.141364622,293.1859691,274.14486709,334.165996458]
["BTM874",null,null,"ABWHAWQPSZMAPT-UHFFFAOYSA-N","InChI=1S/C15H12N2OS/c19-15-16-12(9-5-2-1-3-6-9)13(17-15)10-7-4-8-11-14(10)18-11/h1-8,11,13-14H,(H,17,19)","SC1=NC(C(=N1)c1ccccc1)C1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",40376,"4,5-Diphenyl-2-mercaptoimidazole","2349-58-8","MMMCQPJORKNCMC-UHFFFAOYSA-N","ABWHAWQPSZMAPT-UHFFFAOYSA-N","InChI=1S/C15H12N2OS/c19-15-16-12(9-5-2-1-3-6-9)13(17-15)10-7-4-8-11-14(10)18-11/h1-8,11,13-14H,(H,17,19)","SC1=NC(C(=N1)c1ccccc1)C1=CC=CC2C1O2","ABWHAWQPSZMAPT-UHFFFAOYSA-N","InChI=1S/C15H12N2OS/c19-15-16-12(9-5-2-1-3-6-9)13(17-15)10-7-4-8-11-14(10)18-11/h1-8,11,13-14H,(H,17,19)","SC1=NC(C(=N1)c1ccccc1)C1=CC=CC2C1O2","C15H12N2O1S1",1.70799999999999,0,268.067033754,269.074310206,291.056254834,286.100859312,267.059757302,327.08088667]
["BTM875",null,null,"ABWJAHUZXXFOED-UHFFFAOYSA-N","InChI=1S/C28H22N4O12S4/c1-13-3-7-21-25(26(13)48(42,43)44)45-28(30-21)15-4-8-20(23(11-15)47(39,40)41)31-32-24(14(2)33)27(35)29-19-9-10-22(46(36,37)38)18-12-16(34)5-6-17(18)19/h3-12,24,34H,1-2H3,(H,29,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)","Oc1ccc2c(c1)c(ccc2NC(=O)C(C(=O)C)N=Nc1ccc(cc1S(=O)(=O)O)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O)S(=O)(=O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP2D6;CYP3A4",65071,"Trisodium 6-methyl-2-[4-[[2-oxo-1-[[(4-sulphonato-1-naphthyl)amino]carbonyl]propyl]azo]-3-sulphonatophenyl]benzothiazole-7-sulphonate","40842-88-4","KUPOXTSGTQRQMB-UHFFFAOYSA-N","ABWJAHUZXXFOED-UHFFFAOYSA-N","InChI=1S/C28H22N4O12S4/c1-13-3-7-21-25(26(13)48(42,43)44)45-28(30-21)15-4-8-20(23(11-15)47(39,40)41)31-32-24(14(2)33)27(35)29-19-9-10-22(46(36,37)38)18-12-16(34)5-6-17(18)19/h3-12,24,34H,1-2H3,(H,29,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)","Oc1ccc2c(c1)c(ccc2NC(=O)C(C(=O)C)N=Nc1ccc(cc1S(=O)(=O)O)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O)S(=O)(=O)O","ABWJAHUZXXFOED-UHFFFAOYSA-N","InChI=1S/C28H22N4O12S4/c1-13-3-7-21-25(26(13)48(42,43)44)45-28(30-21)15-4-8-20(23(11-15)47(39,40)41)31-32-24(14(2)33)27(35)29-19-9-10-22(46(36,37)38)18-12-16(34)5-6-17(18)19/h3-12,24,34H,1-2H3,(H,29,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)","Oc1ccc2c(c1)c(ccc2NC(=O)C(C(=O)C)N=Nc1ccc(cc1S(=O)(=O)O)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O)S(=O)(=O)O","C28H22N4O12S4",2.183,0,734.011705104,735.018981556,757.000926184,752.045530662,733.004428652,793.02555802]
["BTM876","3-hydroxypropanehydrazide","24535-11-3","ABWKONTVVZNLEU-UHFFFAOYSA-N","InChI=1S/C3H8N2O2/c4-5-3(7)1-2-6/h6H,1-2,4H2,(H,5,7)","NN=C(CCO)O","BTMR1061","Hydroxylation of terminal methyl","CYP3A4",84923,"Propanoic acid, hydrazide (9CI)","5818-15-5","DXGIRFAFSFKYCF-UHFFFAOYSA-N","SFFLRLXZXONLKV-UHFFFAOYSA-N","InChI=1S/C3H8N2O2/c4-5-3(7)1-2-6/h3-4,6-7H,1-2H2","OC(N=N)CCO","SFFLRLXZXONLKV-UHFFFAOYSA-N","InChI=1S/C3H8N2O2/c4-5-3(7)1-2-6/h3-4,6-7H,1-2H2","OC(N=N)CCO","C3H8N2O2",0.0539999999999999,0,104.058577516,105.065853968,127.047798596,122.092403074,103.051301064,163.072430431999]
["BTM877",null,null,"ABWNCWYKAWTOBE-UHFFFAOYSA-N","InChI=1S/C9H4O6/c10-6-2-4-3(1-5(6)7(11)12)8(13)15-9(4)14/h1-2,10H,(H,11,12)","O=C1OC(=O)c2c1cc(C(=O)O)c(c2)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C9;CYP3A4",42993,"POLY(METHYLENEDI-P-PHENYLENE ISOCYANATE- CO-TRIMELLITIC ANHYDRIDE)","25053-57-0","SRPWOOOHEPICQU-UHFFFAOYSA-N","ABWNCWYKAWTOBE-UHFFFAOYSA-N","InChI=1S/C9H4O6/c10-6-2-4-3(1-5(6)7(11)12)8(13)15-9(4)14/h1-2,10H,(H,11,12)","O=C1OC(=O)c2c1cc(C(=O)O)c(c2)O","ABWNCWYKAWTOBE-UHFFFAOYSA-N","InChI=1S/C9H4O6/c10-6-2-4-3(1-5(6)7(11)12)8(13)15-9(4)14/h1-2,10H,(H,11,12)","O=C1OC(=O)c2c1cc(C(=O)O)c(c2)O","C9H4O6",1.16099999999999,0,208.000787848,209.0080643,230.990008928,226.034613406,206.993511396,267.014640764]
["BTM878",null,null,"ABWNLJFBUGZLOY-UHFFFAOYSA-N","InChI=1S/C18H21ClO5/c1-10(2)7-18(21)15(17(18,3)4)16(20)22-8-11-5-13-14(6-12(11)19)24-9-23-13/h5-7,15,21H,8-9H2,1-4H3","CC(=CC1(O)C(C1(C)C)C(=O)OCc1cc2OCOc2cc1Cl)C","BTMR1091;BTMR0071;BTMR1065","Allylic hydroxylation;Hydroxylation of alicyclic secondary carbon","CYP1A2;CYP2C9;CYP2C19;CYP2B6;CYP3A4",108540,"Barthrin","70-43-9","KPMWGGRSOPMANK-UHFFFAOYSA-N","ABWNLJFBUGZLOY-UHFFFAOYSA-N","InChI=1S/C18H21ClO5/c1-10(2)7-18(21)15(17(18,3)4)16(20)22-8-11-5-13-14(6-12(11)19)24-9-23-13/h5-7,15,21H,8-9H2,1-4H3","CC(=CC1(O)C(C1(C)C)C(=O)OCc1cc2OCOc2cc1Cl)C","ABWNLJFBUGZLOY-UHFFFAOYSA-N","InChI=1S/C18H21ClO5/c1-10(2)7-18(21)15(17(18,3)4)16(20)22-8-11-5-13-14(6-12(11)19)24-9-23-13/h5-7,15,21H,8-9H2,1-4H3","CC(=CC1(O)C(C1(C)C)C(=O)OCc1cc2OCOc2cc1Cl)C","C18H21Cl1O5",3.31299999999999,0,352.107751482,353.115027934,375.096972562,370.14157704,351.10047503,411.121604398]
["BTM879",null,null,"ABWPBDDKNYLMGP-UHFFFAOYSA-N","InChI=1S/C34H22Cl2N4O3/c1-3-39-22-10-6-5-8-16(22)18-12-20-26(14-23(18)39)42-33-29(36)31-34(28(35)30(33)37-20)43-27-15-24-19(13-21(27)38-31)17-9-7-11-25(41)32(17)40(24)4-2/h5-15,41H,3-4H2,1-2H3","CCn1c2ccccc2c2c1cc1oc3c(Cl)c4nc5cc6c(cc5oc4c(c3nc1c2)Cl)n(c1c6cccc1O)CC","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",94418,"C.I. Pigment Violet 23","6358-30-1","CGLVZFOCZLHKOH-UHFFFAOYSA-N","ABGYUMZYBXRUKN-UHFFFAOYSA-N","InChI=1S/C34H24Cl2N4O3/c1-3-39-22-10-6-5-8-16(22)18-12-20-26(14-23(18)39)42-33-29(36)31-34(28(35)30(33)37-20)43-27-15-24-19(13-21(27)38-31)17-9-7-11-25(41)32(17)40(24)4-2/h5-15,37-38,41H,3-4H2,1-2H3","CCn1c2ccccc2c2c1cc1oc3c(Cl)c4[nH]c5cc6c(cc5oc4c(c3[nH]c1c2)Cl)n(c1c6cccc1O)CC","ABGYUMZYBXRUKN-UHFFFAOYSA-N","InChI=1S/C34H24Cl2N4O3/c1-3-39-22-10-6-5-8-16(22)18-12-20-26(14-23(18)39)42-33-29(36)31-34(28(35)30(33)37-20)43-27-15-24-19(13-21(27)38-31)17-9-7-11-25(41)32(17)40(24)4-2/h5-15,37-38,41H,3-4H2,1-2H3","CCn1c2ccccc2c2c1cc1oc3c(Cl)c4[nH]c5cc6c(cc5oc4c(c3[nH]c1c2)Cl)n(c1c6cccc1O)CC","C34H24Cl2N4O3",12.52,0,606.122546088,607.12982254,629.111767168,624.156371646,605.115269636,665.136399004]
["BTM880","3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[2,1-b]pyrimidin-4-one",null,"ABWPQNZPAOAQSG-UHFFFAOYSA-N","InChI=1S/C23H27FN4O3/c1-14-18(23(30)28-13-17(29)3-5-21(28)25-14)8-11-27-9-6-15(7-10-27)22-19-4-2-16(24)12-20(19)31-26-22/h2,4,12,15,17,29H,3,5-11,13H2,1H3","OC1CCc2n(C1)c(=O)c(c(n2)C)CCN1CCC(CC1)c1noc2c1ccc(c2)F","BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2",4651,"Risperidone","106266-06-2","RAPZEAPATHNIPO-UHFFFAOYSA-N","ABWPQNZPAOAQSG-UHFFFAOYSA-N","InChI=1S/C23H27FN4O3/c1-14-18(23(30)28-13-17(29)3-5-21(28)25-14)8-11-27-9-6-15(7-10-27)22-19-4-2-16(24)12-20(19)31-26-22/h2,4,12,15,17,29H,3,5-11,13H2,1H3","OC1CCc2n(C1)c(=O)c(c(n2)C)CCN1CCC(CC1)c1noc2c1ccc(c2)F","ABWPQNZPAOAQSG-UHFFFAOYSA-N","InChI=1S/C23H27FN4O3/c1-14-18(23(30)28-13-17(29)3-5-21(28)25-14)8-11-27-9-6-15(7-10-27)22-19-4-2-16(24)12-20(19)31-26-22/h2,4,12,15,17,29H,3,5-11,13H2,1H3","OC1CCc2n(C1)c(=O)c(c(n2)C)CCN1CCC(CC1)c1noc2c1ccc(c2)F","C23H27F1N4O3",2.695,0,426.206718964,427.213995416,449.195940044,444.240544522,425.199442512,485.220571879999]
["BTM881",null,null,"ABWQJFOHMDEKDZ-UHFFFAOYSA-N","InChI=1S/C16H22N2O4/c1-16(2,3)22-14(20)9-18-13-7-5-11(19)8-10(13)4-6-12(17)15(18)21/h5,7-8,12,19H,4,6,9,17H2,1-3H3","O=C(OC(C)(C)C)CN1C(=O)C(N)CCc2c1ccc(c2)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C19;CYP2D6;CYP3A4","5780;5781","1,1-Dimethylethyl ((3S)-3-amino-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetate","109010-60-8","QTEDVVHLTMELTB-UHFFFAOYSA-N","ABWQJFOHMDEKDZ-UHFFFAOYSA-N","InChI=1S/C16H22N2O4/c1-16(2,3)22-14(20)9-18-13-7-5-11(19)8-10(13)4-6-12(17)15(18)21/h5,7-8,12,19H,4,6,9,17H2,1-3H3","O=C(OC(C)(C)C)CN1C(=O)C(N)CCc2c1ccc(c2)O","ABWQJFOHMDEKDZ-UHFFFAOYSA-N","InChI=1S/C16H22N2O4/c1-16(2,3)22-14(20)9-18-13-7-5-11(19)8-10(13)4-6-12(17)15(18)21/h5,7-8,12,19H,4,6,9,17H2,1-3H3","O=C(OC(C)(C)C)CN1C(=O)C(N)CCc2c1ccc(c2)O","C16H22N2O4",1.647,0,306.157957204,307.165233656,329.147178284,324.191782762,305.150680752,365.17181012]
["BTM882",null,null,"ABWRSFGMUNFXLV-UHFFFAOYSA-N","InChI=1S/C22H24N2O4/c1-27-16-8-14-13(7-15(16)25)22-3-4-23-10-11-2-5-28-17-9-19(26)24(14)21(22)20(17)12(11)6-18(22)23/h2,7-8,12,17-18,20-21,25H,3-6,9-10H2,1H3","COc1cc2N3C(=O)CC4C5C3C3(c2cc1O)CCN1C3CC5C(=CCO4)C1","BTMR0052","O-Dealkylation","CYP2D6;CYP3A4","58633;58634;58632","Brucine","357-57-3","RRKTZKIUPZVBMF-UHFFFAOYSA-N","ABWRSFGMUNFXLV-UHFFFAOYSA-N","InChI=1S/C22H24N2O4/c1-27-16-8-14-13(7-15(16)25)22-3-4-23-10-11-2-5-28-17-9-19(26)24(14)21(22)20(17)12(11)6-18(22)23/h2,7-8,12,17-18,20-21,25H,3-6,9-10H2,1H3","COc1cc2N3C(=O)CC4C5C3C3(c2cc1O)CCN1C3CC5C(=CCO4)C1","ABWRSFGMUNFXLV-UHFFFAOYSA-N","InChI=1S/C22H24N2O4/c1-27-16-8-14-13(7-15(16)25)22-3-4-23-10-11-2-5-28-17-9-19(26)24(14)21(22)20(17)12(11)6-18(22)23/h2,7-8,12,17-18,20-21,25H,3-6,9-10H2,1H3","COc1cc2N3C(=O)CC4C5C3C3(c2cc1O)CCN1C3CC5C(=CCO4)C1","C22H24N2O4",-0.194,0,380.173607268,381.18088372,403.162828348,398.207432826,379.166330816,439.187460184]
["BTM883",null,null,"ABWXBQYSTYRRKK-UHFFFAOYSA-N","InChI=1S/C15H15NO4/c1-16-12(8-14(18)19)6-7-13(16)15(20)11-4-2-10(9-17)3-5-11/h2-7,17H,8-9H2,1H3,(H,18,19)","OCc1ccc(cc1)C(=O)c1ccc(n1C)CC(=O)O","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP2C9;CYP2C19;CYP3A4",45282,"Tolmetin","26171-23-3","UPSPUYADGBWSHF-UHFFFAOYSA-N","ABWXBQYSTYRRKK-UHFFFAOYSA-N","InChI=1S/C15H15NO4/c1-16-12(8-14(18)19)6-7-13(16)15(20)11-4-2-10(9-17)3-5-11/h2-7,17H,8-9H2,1H3,(H,18,19)","OCc1ccc(cc1)C(=O)c1ccc(n1C)CC(=O)O","ABWXBQYSTYRRKK-UHFFFAOYSA-N","InChI=1S/C15H15NO4/c1-16-12(8-14(18)19)6-7-13(16)15(20)11-4-2-10(9-17)3-5-11/h2-7,17H,8-9H2,1H3,(H,18,19)","OCc1ccc(cc1)C(=O)c1ccc(n1C)CC(=O)O","C15H15N1O4",1.31599999999999,0,273.10010797,274.107384422,296.08932905,291.133933528,272.092831518,332.113960886]
["BTM884",null,null,"ABWXDHQHKDOFAV-UHFFFAOYSA-N","InChI=1S/C12H3Cl5O2/c13-4-1-3-7-8(16)5(14)2-6(15)12(7)19-11(3)10(18)9(4)17/h1-2,18H","Clc1cc2c(c(c1Cl)O)oc1c2c(Cl)c(cc1Cl)Cl","BTMR1031;BTMR1040;BTMR1039","Aromatic hydroxylation of fused benzene ring;Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2A6;CYP2E1",85886,"1,2,4,7,8-Pentachlorodibenzofuran","58802-15-6","GCFDWHIKRXCUPJ-UHFFFAOYSA-N","ABWXDHQHKDOFAV-UHFFFAOYSA-N","InChI=1S/C12H3Cl5O2/c13-4-1-3-7-8(16)5(14)2-6(15)12(7)19-11(3)10(18)9(4)17/h1-2,18H","Clc1cc2c(c(c1Cl)O)oc1c2c(Cl)c(cc1Cl)Cl","ABWXDHQHKDOFAV-UHFFFAOYSA-N","InChI=1S/C12H3Cl5O2/c13-4-1-3-7-8(16)5(14)2-6(15)12(7)19-11(3)10(18)9(4)17/h1-2,18H","Clc1cc2c(c(c1Cl)O)oc1c2c(Cl)c(cc1Cl)Cl","C12H3Cl5O2",5.857,0,353.857567886,354.864844338,376.846788966,371.891393444,352.850291434,412.871420802]
["BTM885",null,null,"ABWXUFIQCVIZND-UHFFFAOYSA-N","InChI=1S/C8H11NO3S/c1-6-7(13-5-9-6)2-3-12-8(11)4-10/h5,10H,2-4H2,1H3","Cc1ncsc1CCOC(=O)CO","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP2A6",98082,"5-Thiazoleethanol, 4-methyl-, acetate (ester)","656-53-1","CRTCWNPLKVVXIX-UHFFFAOYSA-N","ABWXUFIQCVIZND-UHFFFAOYSA-N","InChI=1S/C8H11NO3S/c1-6-7(13-5-9-6)2-3-12-8(11)4-10/h5,10H,2-4H2,1H3","Cc1ncsc1CCOC(=O)CO","ABWXUFIQCVIZND-UHFFFAOYSA-N","InChI=1S/C8H11NO3S/c1-6-7(13-5-9-6)2-3-12-8(11)4-10/h5,10H,2-4H2,1H3","Cc1ncsc1CCOC(=O)CO","C8H11N1O3S1",-0.173,0,201.045963952,202.053240404,224.035185032,219.07978951,200.0386875,260.059816868]
["BTM886",null,null,"ABWYJHQNWBAXNI-UHFFFAOYSA-N","InChI=1S/C21H21OP/c1-15-6-4-8-18(12-15)23(19-9-5-7-16(2)13-19)21-14-17(3)10-11-20(21)22/h4-14,22H,1-3H3","Cc1cccc(c1)P(c1cc(C)ccc1O)c1cccc(c1)C","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",71295,"dibromobis[tris(m-tolyl)phosphine]cobalt","49651-10-7","LFNXCUNDYSYVJY-UHFFFAOYSA-N","ABWYJHQNWBAXNI-UHFFFAOYSA-N","InChI=1S/C21H21OP/c1-15-6-4-8-18(12-15)23(19-9-5-7-16(2)13-19)21-14-17(3)10-11-20(21)22/h4-14,22H,1-3H3","Cc1cccc(c1)P(c1cc(C)ccc1O)c1cccc(c1)C","ABWYJHQNWBAXNI-UHFFFAOYSA-N","InChI=1S/C21H21OP/c1-15-6-4-8-18(12-15)23(19-9-5-7-16(2)13-19)21-14-17(3)10-11-20(21)22/h4-14,22H,1-3H3","Cc1cccc(c1)P(c1cc(C)ccc1O)c1cccc(c1)C","C21H21O1P1",6.848,0,320.133001782,321.140278234,343.122222862,338.16682734,319.12572533,379.146854697999]
["BTM887",null,null,"ABXAVBQKYXSSQY-UHFFFAOYSA-N","InChI=1S/C16H24N6O/c17-19-10-18-16(23)22-21-15-12-8-4-5-9-13(12)20-14(15)11-6-2-1-3-7-11/h1-3,6-7,12-15,19-20H,4-5,8-10,17H2,(H,18,23)","NNCN=C(N=NC1C2CCCCC2NC1c1ccccc1)O","BTMR1150","N-Dealkylation of hydrazine","CYP1A2;CYP2C8;CYP2C9;CYP2C19",80810,"2-phenyl-3-(1H-1,2,4-triazol-5-ylazo)-1H-indole","55425-38-2","XSGLLCJEBDKHPO-UHFFFAOYSA-N","ABXAVBQKYXSSQY-UHFFFAOYSA-N","InChI=1S/C16H24N6O/c17-19-10-18-16(23)22-21-15-12-8-4-5-9-13(12)20-14(15)11-6-2-1-3-7-11/h1-3,6-7,12-15,19-20H,4-5,8-10,17H2,(H,18,23)","NNCN=C(N=NC1C2CCCCC2NC1c1ccccc1)O","ABXAVBQKYXSSQY-UHFFFAOYSA-N","InChI=1S/C16H24N6O/c17-19-10-18-16(23)22-21-15-12-8-4-5-9-13(12)20-14(15)11-6-2-1-3-7-11/h1-3,6-7,12-15,19-20H,4-5,8-10,17H2,(H,18,23)","NNCN=C(N=NC1C2CCCCC2NC1c1ccccc1)O","C16H24N6O1",2.609,0,316.201159448,317.2084359,339.190380528,334.234985006,315.193882996,375.215012363999]
["BTM889",null,null,"ABXBISUJGPECNR-UHFFFAOYSA-N","InChI=1S/C11H12Cl2O/c1-8(6-11(14)7-12)9-2-4-10(13)5-3-9/h2-6,11,14H,7H2,1H3","ClCC(C=C(c1ccc(cc1)Cl)C)O","BTMR1091;BTMR0071","Allylic hydroxylation","CYP1A2;CYP2C9;CYP2C19;CYP2B6;CYP2D6;CYP3A4",101278,"(E)-1-chloro-4-(4-chloro-1-methyl-1-butenyl)benzene","67903-43-9","VMURKBLKZQMOFG-UHFFFAOYSA-N","ABXBISUJGPECNR-UHFFFAOYSA-N","InChI=1S/C11H12Cl2O/c1-8(6-11(14)7-12)9-2-4-10(13)5-3-9/h2-6,11,14H,7H2,1H3","ClCC(C=C(c1ccc(cc1)Cl)C)O","ABXBISUJGPECNR-UHFFFAOYSA-N","InChI=1S/C11H12Cl2O/c1-8(6-11(14)7-12)9-2-4-10(13)5-3-9/h2-6,11,14H,7H2,1H3","ClCC(C=C(c1ccc(cc1)Cl)C)O","C11H12Cl2O1",3.695,0,230.026520424,231.033796876,253.015741504,248.060345982,229.019243972,289.04037334]
["BTM890",null,null,"ABXBWMUFXWDDCL-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-16-11-8-9(3-5-12(14)15)2-4-10(11)17-7-6-13/h2-6,8H,7H2,1H3,(H,14,15)","O=CCOc1ccc(cc1OC)C=CC(=O)O","BTMR0105","Oxidation of primary alcohol to aldehyde","CYP1A2;CYP2E1",58653,"Cinametic acid","35703-32-3","YNUMZJCKFQVSRH-UHFFFAOYSA-N","ABXBWMUFXWDDCL-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-16-11-8-9(3-5-12(14)15)2-4-10(11)17-7-6-13/h2-6,8H,7H2,1H3,(H,14,15)","O=CCOc1ccc(cc1OC)C=CC(=O)O","ABXBWMUFXWDDCL-UHFFFAOYSA-N","InChI=1S/C12H12O5/c1-16-11-8-9(3-5-12(14)15)2-4-10(11)17-7-6-13/h2-6,8H,7H2,1H3,(H,14,15)","O=CCOc1ccc(cc1OC)C=CC(=O)O","C12H12O5",1.267,0,236.068473484,237.075749936,259.057694564,254.102299042,235.061197032,295.0823264]
["BTM891",null,null,"ABXDXKNCVPQNTG-LSDHQDQOSA-N","InChI=1S/C17H18N6O/c1-2-23(11-13-5-3-4-6-16(13)24)15-9-7-14(8-10-15)20-22-17-18-12-19-21-17/h3-10,12,17,24H,2,11H2,1H3/b22-20+","CCN(c1ccc(cc1)/N=N/C1N=NC=N1)Cc1ccccc1O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2D6",16575,"Benzenemethanamine, N-ethyl-N-[4-(1H-1,2,4-triazol-3-ylazo)phenyl]-","13486-13-0","ZTNFZSZDRKSYSJ-UHFFFAOYSA-N","ABXDXKNCVPQNTG-LSDHQDQOSA-N","InChI=1S/C17H18N6O/c1-2-23(11-13-5-3-4-6-16(13)24)15-9-7-14(8-10-15)20-22-17-18-12-19-21-17/h3-10,12,17,24H,2,11H2,1H3/b22-20+","CCN(c1ccc(cc1)/N=N/C1N=NC=N1)Cc1ccccc1O","ABXDXKNCVPQNTG-UHFFFAOYSA-N","InChI=1S/C17H18N6O/c1-2-23(11-13-5-3-4-6-16(13)24)15-9-7-14(8-10-15)20-22-17-18-12-19-21-17/h3-10,12,17,24H,2,11H2,1H3","CCN(c1ccc(cc1)N=NC1N=NC=N1)Cc1ccccc1O","C17H18N6O1",4.602,0,322.154209256,323.161485708,345.143430336,340.188034814,321.146932804,381.168062171999]
["BTM892",null,null,"ABXGFARLMVIMLY-UHFFFAOYSA-N","InChI=1S/C4H3ClOS/c5-3-1-4(6)7-2-3/h1-2,6H","Clc1csc(c1)O","BTMR1041;BTMR1039","Hydroxylation of aromatic carbon para to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2E1;CYP3A4;CYP2A6;CYP2B6",28709,"3-Chlorothiophene","17249-80-8","QUBJDMPBDURTJT-UHFFFAOYSA-N","ABXGFARLMVIMLY-UHFFFAOYSA-N","InChI=1S/C4H3ClOS/c5-3-1-4(6)7-2-3/h1-2,6H","Clc1csc(c1)O","ABXGFARLMVIMLY-UHFFFAOYSA-N","InChI=1S/C4H3ClOS/c5-3-1-4(6)7-2-3/h1-2,6H","Clc1csc(c1)O","C4H3Cl1O1S1",1.622,0,133.959313156,134.966589608,156.948534236,151.993138714,132.952036704,192.973166071999]
["BTM893",null,null,"ABXGHZDLMVLBAB-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-17(2)8-7-10-13(16(20)21-3)14(19)9-5-4-6-11(18)12(9)15(10)22-17/h4-8,18-19H,1-3H3","COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2O)(C)C","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",80856,"[Name confidential or not available]","55481-88-4","VLGATXOTCNBWIT-UHFFFAOYSA-N","ABXGHZDLMVLBAB-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-17(2)8-7-10-13(16(20)21-3)14(19)9-5-4-6-11(18)12(9)15(10)22-17/h4-8,18-19H,1-3H3","COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2O)(C)C","ABXGHZDLMVLBAB-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-17(2)8-7-10-13(16(20)21-3)14(19)9-5-4-6-11(18)12(9)15(10)22-17/h4-8,18-19H,1-3H3","COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2O)(C)C","C17H16O5",3.682,0,300.099773612,301.107050064,323.088994692,318.13359917,299.09249716,359.113626528]
["BTM894",null,null,"ABXMKWJTTQETNR-UHFFFAOYSA-N","InChI=1S/C19H25N3O2S/c1-22(2)17-9-5-15(6-10-17)20-19(25)21-16-7-11-18(12-8-16)24-14-4-3-13-23/h5-12,23H,3-4,13-14H2,1-2H3,(H2,20,21,25)","OCCCCOc1ccc(cc1)NC(=S)Nc1ccc(cc1)N(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",71860,"Thiambutosine","500-89-0","JYCBKPOKWDDOOV-UHFFFAOYSA-N","ABXMKWJTTQETNR-UHFFFAOYSA-N","InChI=1S/C19H25N3O2S/c1-22(2)17-9-5-15(6-10-17)20-19(25)21-16-7-11-18(12-8-16)24-14-4-3-13-23/h5-12,23H,3-4,13-14H2,1-2H3,(H2,20,21,25)","OCCCCOc1ccc(cc1)NC(=S)Nc1ccc(cc1)N(C)C","ABXMKWJTTQETNR-UHFFFAOYSA-N","InChI=1S/C19H25N3O2S/c1-22(2)17-9-5-15(6-10-17)20-19(25)21-16-7-11-18(12-8-16)24-14-4-3-13-23/h5-12,23H,3-4,13-14H2,1-2H3,(H2,20,21,25)","OCCCCOc1ccc(cc1)NC(=S)Nc1ccc(cc1)N(C)C","C19H25N3O2S1",3.388,0,359.1667478,360.174024252,382.15596888,377.200573358,358.159471348,418.180600715999]
["BTM895",null,null,"ABXRVXROGROWOI-UHFFFAOYSA-N","InChI=1S/C40H37N3O/c1-27-6-4-8-36(24-27)41-33-17-11-30(12-18-33)40(31-13-19-34(20-14-31)42-37-9-5-7-28(2)25-37)32-15-21-35(22-16-32)43-38-26-29(3)10-23-39(38)44/h4-26,40-44H,1-3H3","Cc1cccc(c1)Nc1ccc(cc1)C(c1ccc(cc1)Nc1cc(C)ccc1O)c1ccc(cc1)Nc1cccc(c1)C","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",88512,"Tris[4-[(3-methylphenyl)amino]phenyl]methylium sulphate (2:1)","60518-05-0","BTUSBHOZDJJRNY-UHFFFAOYSA-N","ABXRVXROGROWOI-UHFFFAOYSA-N","InChI=1S/C40H37N3O/c1-27-6-4-8-36(24-27)41-33-17-11-30(12-18-33)40(31-13-19-34(20-14-31)42-37-9-5-7-28(2)25-37)32-15-21-35(22-16-32)43-38-26-29(3)10-23-39(38)44/h4-26,40-44H,1-3H3","Cc1cccc(c1)Nc1ccc(cc1)C(c1ccc(cc1)Nc1cc(C)ccc1O)c1ccc(cc1)Nc1cccc(c1)C","ABXRVXROGROWOI-UHFFFAOYSA-N","InChI=1S/C40H37N3O/c1-27-6-4-8-36(24-27)41-33-17-11-30(12-18-33)40(31-13-19-34(20-14-31)42-37-9-5-7-28(2)25-37)32-15-21-35(22-16-32)43-38-26-29(3)10-23-39(38)44/h4-26,40-44H,1-3H3","Cc1cccc(c1)Nc1ccc(cc1)C(c1ccc(cc1)Nc1cc(C)ccc1O)c1ccc(cc1)Nc1cccc(c1)C","C40H37N3O1",10.6249999999999,0,575.293662834,576.300939286,598.282883914,593.327488392,574.286386382,634.30751575]
["BTM896",null,null,"ABXVKVHYDGTNQJ-UHFFFAOYSA-N","InChI=1S/C14H20Br2N2O/c1-18(12-4-2-3-5-13(12)19)8-9-6-10(15)7-11(16)14(9)17/h6-7,12-13,19H,2-5,8,17H2,1H3","Brc1cc(CN(C2CCCCC2O)C)c(c(c1)Br)N","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",58673,"Bromhexine","3572-43-8","OJGDCBLYJGHCIH-UHFFFAOYSA-N","ABXVKVHYDGTNQJ-UHFFFAOYSA-N","InChI=1S/C14H20Br2N2O/c1-18(12-4-2-3-5-13(12)19)8-9-6-10(15)7-11(16)14(9)17/h6-7,12-13,19H,2-5,8,17H2,1H3","Brc1cc(CN(C2CCCCC2O)C)c(c(c1)Br)N","ABXVKVHYDGTNQJ-UHFFFAOYSA-N","InChI=1S/C14H20Br2N2O/c1-18(12-4-2-3-5-13(12)19)8-9-6-10(15)7-11(16)14(9)17/h6-7,12-13,19H,2-5,8,17H2,1H3","Brc1cc(CN(C2CCCCC2O)C)c(c(c1)Br)N","C14H20Br2N2O1",3.139,0,389.99423908,391.001515532,412.98346016,408.028064638,388.986962628,449.008091995999]
["BTM897",null,null,"ABXVVVJKCDQADY-UHFFFAOYSA-N","InChI=1S/C17H22BrF2N3O4S/c1-2-3-28(26,27)23-11-5-12(24)15(20)13(14(11)19)16(25)10-7-22-17-9(10)4-8(18)6-21-17/h5,8-10,17,21-24H,2-4,6-7H2,1H3","CCCS(=O)(=O)Nc1cc(O)c(c(c1F)C(=O)C1CNC2C1CC(Br)CN2)F","BTMR1041;BTMR1040","Hydroxylation of aromatic carbon para to halide group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP3A4;CYP2C8;CYP2C9;CYP2C19;CYP2D6",134107,"N-[3-(5-Bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide","918504-27-5","TVFGCDQPUZGXMQ-UHFFFAOYSA-N","ABXVVVJKCDQADY-UHFFFAOYSA-N","InChI=1S/C17H22BrF2N3O4S/c1-2-3-28(26,27)23-11-5-12(24)15(20)13(14(11)19)16(25)10-7-22-17-9(10)4-8(18)6-21-17/h5,8-10,17,21-24H,2-4,6-7H2,1H3","CCCS(=O)(=O)Nc1cc(O)c(c(c1F)C(=O)C1CNC2C1CC(Br)CN2)F","ABXVVVJKCDQADY-UHFFFAOYSA-N","InChI=1S/C17H22BrF2N3O4S/c1-2-3-28(26,27)23-11-5-12(24)15(20)13(14(11)19)16(25)10-7-22-17-9(10)4-8(18)6-21-17/h5,8-10,17,21-24H,2-4,6-7H2,1H3","CCCS(=O)(=O)Nc1cc(O)c(c(c1F)C(=O)C1CNC2C1CC(Br)CN2)F","C17H22Br1F2N3O4S1",2.449,0,481.048246244,482.055522696,504.037467324,499.082071802,480.040969792,540.06209916]
["BTM898",null,null,"ABXZCJBCKZOOPL-UHFFFAOYSA-N","InChI=1S/C12H14N4O2/c1-2-16-10(6-7-13-16)15-12(17)14-8-4-3-5-9-11(8)18-9/h3-7,9,11H,2H2,1H3,(H2,14,15,17)","CCn1nccc1NC(=O)NC1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",64789,"Azoluron","4058-90-6","VXCPRNLPDPYSLT-UHFFFAOYSA-N","FYGOGYFKXZUHMA-RIYZIHGNSA-N","InChI=1S/C12H14N4O2/c1-2-16-10(6-7-13-16)15-12(17)14-8-4-3-5-9-11(8)18-9/h3,5-7,9,11H,2,4H2,1H3,(H,15,17)/b14-8+","CCn1nccc1NC(=O)/N=C/1\\CC=CC2C1O2","FYGOGYFKXZUHMA-UHFFFAOYSA-N","InChI=1S/C12H14N4O2/c1-2-16-10(6-7-13-16)15-12(17)14-8-4-3-5-9-11(8)18-9/h3,5-7,9,11H,2,4H2,1H3,(H,15,17)","CCn1nccc1NC(=O)N=C1CC=CC2C1O2","C12H14N4O2",0.563,0,246.111675728,247.11895218,269.100896808,264.145501286,245.104399276,305.125528644]
["BTM899",null,null,"ABXZFMZPRNEEPY-UHFFFAOYSA-N","InChI=1S/C15H20O5S/c1-4-15(13(16)18-5-2,14(17)19-6-3)21-11-9-7-8-10-12(11)20-10/h7-10,12H,4-6H2,1-3H3","CCC(C(=O)OCC)(C(=O)OCC)SC1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP2B6;CYP2C8;CYP2C9;CYP3A4",67127,"Diethyl ethyl(phenylthio)malonate","42798-11-8","MCHPGTVLOOEBQY-UHFFFAOYSA-N","ABXZFMZPRNEEPY-UHFFFAOYSA-N","InChI=1S/C15H20O5S/c1-4-15(13(16)18-5-2,14(17)19-6-3)21-11-9-7-8-10-12(11)20-10/h7-10,12H,4-6H2,1-3H3","CCC(C(=O)OCC)(C(=O)OCC)SC1=CC=CC2C1O2","ABXZFMZPRNEEPY-UHFFFAOYSA-N","InChI=1S/C15H20O5S/c1-4-15(13(16)18-5-2,14(17)19-6-3)21-11-9-7-8-10-12(11)20-10/h7-10,12H,4-6H2,1-3H3","CCC(C(=O)OCC)(C(=O)OCC)SC1=CC=CC2C1O2","C15H20O5S1",2.46,0,312.10314447,313.110420922,335.09236555,330.136970028,311.095868018,371.116997386]
["BTM900","1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol","10139-29-4","ABXZOXDTHTTZJW-UHFFFAOYSA-N","InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2","Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O","BTMR1144","N-Dealkylation of alicyclic tertiary amine","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4","83560;70559","(R)-1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-2-methylisoquinoline-6,7-diol;DL-6,7-dimethoxy-1-((3,4-dimethoxyphenyl)methyl)-2-methylisoquinoline hydrobromide trihydrate","57231-32-0;485-33-6","VHRSWCTVFBWHKE-UHFFFAOYSA-N","ABXZOXDTHTTZJW-UHFFFAOYSA-N","InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2","Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O","ABXZOXDTHTTZJW-UHFFFAOYSA-N","InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2","Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O","C16H17N1O4",2.317,0,287.115758034,288.123034486,310.104979114,305.149583592,286.108481582,346.12961095000003]
["BTM901",null,null,"ABXZSFFRIQKCNE-UHFFFAOYSA-N","InChI=1S/C10H9NO2/c11-8-4-6-2-1-3-9(12)7(6)5-10(8)13/h1-5,12-13H,11H2","Oc1cc2c(cc1N)cccc2O","BTMR1030;BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C19;CYP2D6;CYP2E1;CYP3A4;CYP2C9","40978;78833","6-Aminonaphthol;2-Amino-3-hydroxynaphthalene","23894-12-4;5417-63-0","QYFYIOWLBSPSDM-UHFFFAOYSA-N;ZHVPTERSBUMMHK-UHFFFAOYSA-N","ABXZSFFRIQKCNE-UHFFFAOYSA-N","InChI=1S/C10H9NO2/c11-8-4-6-2-1-3-9(12)7(6)5-10(8)13/h1-5,12-13H,11H2","Oc1cc2c(cc1N)cccc2O","ABXZSFFRIQKCNE-UHFFFAOYSA-N","InChI=1S/C10H9NO2/c11-8-4-6-2-1-3-9(12)7(6)5-10(8)13/h1-5,12-13H,11H2","Oc1cc2c(cc1N)cccc2O","C10H9N1O2",2.088,0,175.063328538,176.07060499,198.052549618,193.097154096,174.056052086,234.077181453999]
["BTM902",null,null,"ABYAHTGYSYHRCF-UHFFFAOYSA-N","InChI=1S/C18H16Cl2N8O10S2/c1-6-11(13(21)30)14(31)28(2-3-29)15(32)12(6)27-26-8-4-7(22-18-24-16(19)23-17(20)25-18)9(39(33,34)35)5-10(8)40(36,37)38/h4-5,12,29H,2-3H2,1H3,(H2,21,30)(H,33,34,35)(H,36,37,38)(H,22,23,24,25)","OCCN1C(=O)C(N=Nc2cc(N=c3nc(Cl)nc([nH]3)Cl)c(cc2S(=O)(=O)O)S(=O)(=O)O)C(=C(C1=O)C(=N)O)C","BTMR1061","Hydroxylation of terminal methyl","CYP2C8;CYP2C9;CYP2D6;CYP3A4",91373,"procion yellow","61951-86-8","OQZPYNVROXAIQI-UHFFFAOYSA-N","ABYAHTGYSYHRCF-UHFFFAOYSA-N","InChI=1S/C18H16Cl2N8O10S2/c1-6-11(13(21)30)14(31)28(2-3-29)15(32)12(6)27-26-8-4-7(22-18-24-16(19)23-17(20)25-18)9(39(33,34)35)5-10(8)40(36,37)38/h4-5,12,29H,2-3H2,1H3,(H2,21,30)(H,33,34,35)(H,36,37,38)(H,22,23,24,25)","OCCN1C(=O)C(N=Nc2cc(N=c3nc(Cl)nc([nH]3)Cl)c(cc2S(=O)(=O)O)S(=O)(=O)O)C(=C(C1=O)C(=N)O)C","ABYAHTGYSYHRCF-UHFFFAOYSA-N","InChI=1S/C18H16Cl2N8O10S2/c1-6-11(13(21)30)14(31)28(2-3-29)15(32)12(6)27-26-8-4-7(22-18-24-16(19)23-17(20)25-18)9(39(33,34)35)5-10(8)40(36,37)38/h4-5,12,29H,2-3H2,1H3,(H2,21,30)(H,33,34,35)(H,36,37,38)(H,22,23,24,25)","OCCN1C(=O)C(N=Nc2cc(N=c3nc(Cl)nc([nH]3)Cl)c(cc2S(=O)(=O)O)S(=O)(=O)O)C(=C(C1=O)C(=N)O)C","C18H16Cl2N8O10S2",-0.968,0,637.980785672,638.988062124,660.970006752,656.01461123,636.97350922,696.994638587999]
["BTM903",null,null,"ABYBLQZXRAWEOC-UHFFFAOYSA-N","InChI=1S/C19H21NO5/c1-10(21)24-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)25-17)7-8-20(13,2)23/h3-6,12-13,15,18,22H,7-9H2,1-2H3","CC(=O)OC1C=CC2C34C1Oc1c4c(CC2N(=O)(CC3)C)ccc1O","BTMR1099;BTMR1100","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine","CYP2D6;CYP3A4","48021;48020","6-Acetylmorphine","2784-73-8","JJGYGPZNTOPXGV-UHFFFAOYSA-N","ABYBLQZXRAWEOC-UHFFFAOYSA-N","InChI=1S/C19H21NO5/c1-10(21)24-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)25-17)7-8-20(13,2)23/h3-6,12-13,15,18,22H,7-9H2,1-2H3","CC(=O)OC1C=CC2C34C1Oc1c4c(CC2N(=O)(CC3)C)ccc1O","ABYBLQZXRAWEOC-UHFFFAOYSA-N","InChI=1S/C19H21NO5/c1-10(21)24-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)25-17)7-8-20(13,2)23/h3-6,12-13,15,18,22H,7-9H2,1-2H3","CC(=O)OC1C=CC2C34C1Oc1c4c(CC2N(=O)(CC3)C)ccc1O","C19H21N1O5",0.406,0,343.141972782,344.149249234,366.131193862,361.17579834,342.13469633,402.155825697999]
["BTM904",null,null,"ABYBNNNHTIZVEN-UHFFFAOYSA-N","InChI=1S/C8H14N2O2/c1-5(2)10-8(12)7(11)6(3)9(10)4/h5,11H,1-4H3","Oc1c(C)n(n(c1=O)C(C)C)C","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP1A2;CYP3A4",144526,"Isopropyldimethylpyrazolone","NA","VZHPEWOXZBDJIY-UHFFFAOYSA-N","ABYBNNNHTIZVEN-UHFFFAOYSA-N","InChI=1S/C8H14N2O2/c1-5(2)10-8(12)7(11)6(3)9(10)4/h5,11H,1-4H3","Oc1c(C)n(n(c1=O)C(C)C)C","ABYBNNNHTIZVEN-UHFFFAOYSA-N","InChI=1S/C8H14N2O2/c1-5(2)10-8(12)7(11)6(3)9(10)4/h5,11H,1-4H3","Oc1c(C)n(n(c1=O)C(C)C)C","C8H14N2O2",0.986,0,170.105527708,171.11280416,193.094748788,188.139353266,169.098251256,229.119380623999]
["BTM905","1-[2-[(2-chlorophenyl)-phenylmethoxy]ethyl]piperazine",null,"ABYCAKSCMPBUOC-UHFFFAOYSA-N","InChI=1S/C19H23ClN2O/c20-18-9-5-4-8-17(18)19(16-6-2-1-3-7-16)23-15-14-22-12-10-21-11-13-22/h1-9,19,21H,10-15H2","Clc1ccccc1C(c1ccccc1)OCCN1CCNCC1","BTMR1144","N-Dealkylation of alicyclic tertiary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",75110,"Chlorbenzoxamine","522-18-9","VEVSKUJZSMGTMM-UHFFFAOYSA-N","ABYCAKSCMPBUOC-UHFFFAOYSA-N","InChI=1S/C19H23ClN2O/c20-18-9-5-4-8-17(18)19(16-6-2-1-3-7-16)23-15-14-22-12-10-21-11-13-22/h1-9,19,21H,10-15H2","Clc1ccccc1C(c1ccccc1)OCCN1CCNCC1","ABYCAKSCMPBUOC-UHFFFAOYSA-N","InChI=1S/C19H23ClN2O/c20-18-9-5-4-8-17(18)19(16-6-2-1-3-7-16)23-15-14-22-12-10-21-11-13-22/h1-9,19,21H,10-15H2","Clc1ccccc1C(c1ccccc1)OCCN1CCNCC1","C19H23Cl1N2O1",3.184,0,330.149891086,331.157167538,353.139112166,348.183716644,329.142614634,389.163744001999]
["BTM906",null,null,"ABYCRMVEUFWNJD-SFQUDFHCSA-N","InChI=1S/C20H24N2O/c1-21(2)20(23)13-12-17-16-9-5-4-8-15(16)14-22(3)19-11-7-6-10-18(17)19/h4-12,20,23H,13-14H2,1-3H3/b17-12+","OC(N(C)C)C/C=C/1\\c2ccccc2CN(c2c1cccc2)C","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2B6;CYP2C19;CYP2D6",11754,"Elantrine(USAN)","1232-85-5","YFFIQHDMUUCCJP-UHFFFAOYSA-N","ABYCRMVEUFWNJD-SFQUDFHCSA-N","InChI=1S/C20H24N2O/c1-21(2)20(23)13-12-17-16-9-5-4-8-15(16)14-22(3)19-11-7-6-10-18(17)19/h4-12,20,23H,13-14H2,1-3H3/b17-12+","OC(N(C)C)C/C=C/1\\c2ccccc2CN(c2c1cccc2)C","ABYCRMVEUFWNJD-UHFFFAOYSA-N","InChI=1S/C20H24N2O/c1-21(2)20(23)13-12-17-16-9-5-4-8-15(16)14-22(3)19-11-7-6-10-18(17)19/h4-12,20,23H,13-14H2,1-3H3","OC(N(C)C)CC=C1c2ccccc2CN(c2c1cccc2)C","C20H24N2O1",3.873,0,308.188863408,309.19613986,331.178084488,326.222688966,307.181586956,367.202716323999]
["BTM907",null,null,"ABYGJNSMUOSNIA-UHFFFAOYSA-N","InChI=1S/C37H48N4O6/c1-23(2)33(41-17-11-16-38-37(41)45)36(44)39-28(19-26-12-7-5-8-13-26)21-30(42)29(20-27-14-9-6-10-15-27)40-32(43)22-46-34-24(3)18-31-35(47-31)25(34)4/h5-10,12-15,18,23,28-31,33,35,42H,11,16-17,19-22H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)","OC(=NC(C(CC(N=C(C(N1CCCN=C1O)C(C)C)O)Cc1ccccc1)O)Cc1ccccc1)COC1=C(C)C2C(C=C1C)O2","BTMR1028","Epoxidation of arene","CYP3A4",32846,"Lopinavir","192725-17-0","KJHKTHWMRKYKJE-UHFFFAOYSA-N","ABYGJNSMUOSNIA-UHFFFAOYSA-N","InChI=1S/C37H48N4O6/c1-23(2)33(41-17-11-16-38-37(41)45)36(44)39-28(19-26-12-7-5-8-13-26)21-30(42)29(20-27-14-9-6-10-15-27)40-32(43)22-46-34-24(3)18-31-35(47-31)25(34)4/h5-10,12-15,18,23,28-31,33,35,42H,11,16-17,19-22H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)","OC(=NC(C(CC(N=C(C(N1CCCN=C1O)C(C)C)O)Cc1ccccc1)O)Cc1ccccc1)COC1=C(C)C2C(C=C1C)O2","ABYGJNSMUOSNIA-UHFFFAOYSA-N","InChI=1S/C37H48N4O6/c1-23(2)33(41-17-11-16-38-37(41)45)36(44)39-28(19-26-12-7-5-8-13-26)21-30(42)29(20-27-14-9-6-10-15-27)40-32(43)22-46-34-24(3)18-31-35(47-31)25(34)4/h5-10,12-15,18,23,28-31,33,35,42H,11,16-17,19-22H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)","OC(=NC(C(CC(N=C(C(N1CCCN=C1O)C(C)C)O)Cc1ccccc1)O)Cc1ccccc1)COC1=C(C)C2C(C=C1C)O2","C37H48N4O6",5.59,0,644.357385296,645.364661748,667.346606376,662.391210854,643.350108844,703.371238212]
["BTM908",null,null,"ABYIHOZQSUBNMP-UHFFFAOYSA-N","InChI=1S/C6H7ClN2O3/c1-11-5-3(10)4(7)8-6(9-5)12-2/h10H,1-2H3","COc1nc(OC)c(c(n1)Cl)O","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C19;CYP2D6;CYP2E1;CYP3A4",93724,"4-Chloro-2,6-dimethoxypyrimidine","6320-15-6","JHNRTJRDRWKAIW-UHFFFAOYSA-N","ABYIHOZQSUBNMP-UHFFFAOYSA-N","InChI=1S/C6H7ClN2O3/c1-11-5-3(10)4(7)8-6(9-5)12-2/h10H,1-2H3","COc1nc(OC)c(c(n1)Cl)O","ABYIHOZQSUBNMP-UHFFFAOYSA-N","InChI=1S/C6H7ClN2O3/c1-11-5-3(10)4(7)8-6(9-5)12-2/h10H,1-2H3","COc1nc(OC)c(c(n1)Cl)O","C6H7Cl1N2O3",1.05199999999999,0,190.014519814,191.021796266,213.003740894,208.048345372,189.007243362,249.02837273]
["BTM909",null,null,"ABYLTHNSXFMNDY-UHFFFAOYSA-N","InChI=1S/C17H16N4O8S2/c1-8-6-12(31(26,27)28)14(16-15(8)29-16)19-18-13-9(2)20-21(17(13)22)10-4-3-5-11(7-10)30(23,24)25/h3-7,13,15-16H,1-2H3,(H,23,24,25)(H,26,27,28)","CC1=CC(=C(C2C1O2)N=NC1C(=NN(C1=O)c1cccc(c1)S(=O)(=O)O)C)S(=O)(=O)O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4","13423;144514","C.I. Pigment 191;4-chloro-5-methyl-2-{2-[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl}benzene-1-sulfonate","129423-54-7;NA","FLNFGIKCCOPBMZ-UHFFFAOYSA-N","ABYLTHNSXFMNDY-UHFFFAOYSA-N","InChI=1S/C17H16N4O8S2/c1-8-6-12(31(26,27)28)14(16-15(8)29-16)19-18-13-9(2)20-21(17(13)22)10-4-3-5-11(7-10)30(23,24)25/h3-7,13,15-16H,1-2H3,(H,23,24,25)(H,26,27,28)","CC1=CC(=C(C2C1O2)N=NC1C(=NN(C1=O)c1cccc(c1)S(=O)(=O)O)C)S(=O)(=O)O","ABYLTHNSXFMNDY-UHFFFAOYSA-N","InChI=1S/C17H16N4O8S2/c1-8-6-12(31(26,27)28)14(16-15(8)29-16)19-18-13-9(2)20-21(17(13)22)10-4-3-5-11(7-10)30(23,24)25/h3-7,13,15-16H,1-2H3,(H,23,24,25)(H,26,27,28)","CC1=CC(=C(C2C1O2)N=NC1C(=NN(C1=O)c1cccc(c1)S(=O)(=O)O)C)S(=O)(=O)O","C17H16N4O8S2",-0.787999999999999,0,468.040954972,469.048231424,491.030176052,486.07478053,467.03367852,527.054807887999]
["BTM910",null,null,"ABYMAVWFUXOMPO-UHFFFAOYSA-N","InChI=1S/C15H23NO4/c1-4-12-6-5-7-13(8-17)15(12)16(14(19)9-18)11(2)10-20-3/h5-7,11,17-18H,4,8-10H2,1-3H3","COCC(N(c1c(CC)cccc1CO)C(=O)CO)C","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP2B6;CYP2C19;CYP3A4",14226,"metolachlor-hydroxy","131068-72-9","YRHZCHBPHOEWCA-UHFFFAOYSA-N","ABYMAVWFUXOMPO-UHFFFAOYSA-N","InChI=1S/C15H23NO4/c1-4-12-6-5-7-13(8-17)15(12)16(14(19)9-18)11(2)10-20-3/h5-7,11,17-18H,4,8-10H2,1-3H3","COCC(N(c1c(CC)cccc1CO)C(=O)CO)C","ABYMAVWFUXOMPO-UHFFFAOYSA-N","InChI=1S/C15H23NO4/c1-4-12-6-5-7-13(8-17)15(12)16(14(19)9-18)11(2)10-20-3/h5-7,11,17-18H,4,8-10H2,1-3H3","COCC(N(c1c(CC)cccc1CO)C(=O)CO)C","C15H23N1O4",0.53,0,281.162708226,282.169984678,304.151929306,299.196533784,280.155431774,340.176561141999]
["BTM911",null,null,"ABYMFNPAMUAVBG-UHFFFAOYSA-N","InChI=1S/C16H15NO4/c1-9-5-3-6-10(2)14(9)17-15(19)13-11(16(20)21)7-4-8-12(13)18/h3-8,18H,1-2H3,(H,17,19)(H,20,21)","Cc1cccc(c1N=C(c1c(O)cccc1C(=O)O)O)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",33051,"Ftaxilide","19368-18-4","LLECMGGNFBKPRH-UHFFFAOYSA-N","ABYMFNPAMUAVBG-UHFFFAOYSA-N","InChI=1S/C16H15NO4/c1-9-5-3-6-10(2)14(9)17-15(19)13-11(16(20)21)7-4-8-12(13)18/h3-8,18H,1-2H3,(H,17,19)(H,20,21)","Cc1cccc(c1N=C(c1c(O)cccc1C(=O)O)O)C","ABYMFNPAMUAVBG-UHFFFAOYSA-N","InChI=1S/C16H15NO4/c1-9-5-3-6-10(2)14(9)17-15(19)13-11(16(20)21)7-4-8-12(13)18/h3-8,18H,1-2H3,(H,17,19)(H,20,21)","Cc1cccc(c1N=C(c1c(O)cccc1C(=O)O)O)C","C16H15N1O4",3.385,0,285.10010797,286.107384422,308.08932905,303.133933528,284.092831518,344.113960886]
["BTM912",null,null,"ABYMWICZUJZFNN-UHFFFAOYSA-N","InChI=1S/C11H18NO4P/c1-3-15-17(14,16-4-2)8-9-5-6-10(12)7-11(9)13/h5-7,13H,3-4,8,12H2,1-2H3","CCOP(=O)(Cc1ccc(cc1O)N)OCC","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",34271,"Diethyl p-aminobenzylphosphonate","20074-79-7","ZVAYUUUQOCPZCZ-UHFFFAOYSA-N","ABYMWICZUJZFNN-UHFFFAOYSA-N","InChI=1S/C11H18NO4P/c1-3-15-17(14,16-4-2)8-9-5-6-10(12)7-11(9)13/h5-7,13H,3-4,8,12H2,1-2H3","CCOP(=O)(Cc1ccc(cc1O)N)OCC","ABYMWICZUJZFNN-UHFFFAOYSA-N","InChI=1S/C11H18NO4P/c1-3-15-17(14,16-4-2)8-9-5-6-10(12)7-11(9)13/h5-7,13H,3-4,8,12H2,1-2H3","CCOP(=O)(Cc1ccc(cc1O)N)OCC","C11H18N1O4P1",0.854,0,259.097344556,260.104621008,282.086565636,277.131170114,258.090068104,318.111197472]
["BTM913",null,null,"ABYQRQPGRXVVKE-UHFFFAOYSA-N","InChI=1S/C18H22O3S/c1-3-5-9-15-13-14-10-7-8-12-16(14)17(11-6-4-2)18(15)22(19,20)21/h4,7-8,10,12-13H,2-3,5-6,9,11H2,1H3,(H,19,20,21)","CCCCc1cc2ccccc2c(c1S(=O)(=O)O)CCC=C","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",128254,"Dibutylnaphthalene-2-sulphonic acid","85567-57-3","WQAHBQDXMLKOGT-UHFFFAOYSA-N","ABYQRQPGRXVVKE-UHFFFAOYSA-N","InChI=1S/C18H22O3S/c1-3-5-9-15-13-14-10-7-8-12-16(14)17(11-6-4-2)18(15)22(19,20)21/h4,7-8,10,12-13H,2-3,5-6,9,11H2,1H3,(H,19,20,21)","CCCCc1cc2ccccc2c(c1S(=O)(=O)O)CCC=C","ABYQRQPGRXVVKE-UHFFFAOYSA-N","InChI=1S/C18H22O3S/c1-3-5-9-15-13-14-10-7-8-12-16(14)17(11-6-4-2)18(15)22(19,20)21/h4,7-8,10,12-13H,2-3,5-6,9,11H2,1H3,(H,19,20,21)","CCCCc1cc2ccccc2c(c1S(=O)(=O)O)CCC=C","C18H22O3S1",5.172,0,318.128965294,319.136241746,341.118186374,336.162790852,317.121688842,377.14281821]
["BTM914","7.epsilon.-Hydroxysolasodine",null,"ABYRKMRYAYCSHD-UHFFFAOYSA-N","InChI=1S/C27H43NO3/c1-15-5-10-27(28-14-15)16(2)24-22(31-27)13-20-23-19(7-9-26(20,24)4)25(3)8-6-18(29)11-17(25)12-21(23)30/h12,15-16,18-24,28-30H,5-11,13-14H2,1-4H3","CC1CCC2(NC1)OC1C(C2C)C2(C(C1)C1C(O)C=C3C(C1CC2)(C)CCC(C3)O)C","BTMR0071","Allylic hydroxylation","CYP3A4",12480,"Solasodine","126-17-0","KWVISVAMQJWJSZ-UHFFFAOYSA-N","ABYRKMRYAYCSHD-UHFFFAOYSA-N","InChI=1S/C27H43NO3/c1-15-5-10-27(28-14-15)16(2)24-22(31-27)13-20-23-19(7-9-26(20,24)4)25(3)8-6-18(29)11-17(25)12-21(23)30/h12,15-16,18-24,28-30H,5-11,13-14H2,1-4H3","CC1CCC2(NC1)OC1C(C2C)C2(C(C1)C1C(O)C=C3C(C1CC2)(C)CCC(C3)O)C","ABYRKMRYAYCSHD-UHFFFAOYSA-N","InChI=1S/C27H43NO3/c1-15-5-10-27(28-14-15)16(2)24-22(31-27)13-20-23-19(7-9-26(20,24)4)25(3)8-6-18(29)11-17(25)12-21(23)30/h12,15-16,18-24,28-30H,5-11,13-14H2,1-4H3","CC1CCC2(NC1)OC1C(C2C)C2(C(C1)C1C(O)C=C3C(C1CC2)(C)CCC(C3)O)C","C27H43N1O3",4.237,0,429.324294246,430.331570698,452.313515326,447.358119804,428.317017794,488.338147162]
["BTM915",null,null,"ABYRYPCAAVMSKQ-UHFFFAOYSA-N","InChI=1S/C26H18ClF2N5O9S2/c1-10-6-11(9-31-25-19(27)24(28)33-26(29)34(25)37)21(16(7-10)45(41,42)43)32-14-8-15(44(38,39)40)20(30)18-17(14)22(35)12-4-2-3-5-13(12)23(18)36/h2-8,31-32H,9,30H2,1H3,(H,38,39,40)(H,41,42,43)","Cc1cc(CNc2c(Cl)c(F)nc(n2=O)F)c(c(c1)S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O","BTMR1115","N-Oxidation of pyrimidine","CYP2C9;CYP3A4",104087,"1-amino-4-[[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-6-sulphophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid","68413-53-6","JMKBMSGQZSPJOC-UHFFFAOYSA-N","ABYRYPCAAVMSKQ-UHFFFAOYSA-N","InChI=1S/C26H18ClF2N5O9S2/c1-10-6-11(9-31-25-19(27)24(28)33-26(29)34(25)37)21(16(7-10)45(41,42)43)32-14-8-15(44(38,39)40)20(30)18-17(14)22(35)12-4-2-3-5-13(12)23(18)36/h2-8,31-32H,9,30H2,1H3,(H,38,39,40)(H,41,42,43)","Cc1cc(CNc2c(Cl)c(F)nc(n2=O)F)c(c(c1)S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O","ABYRYPCAAVMSKQ-UHFFFAOYSA-N","InChI=1S/C26H18ClF2N5O9S2/c1-10-6-11(9-31-25-19(27)24(28)33-26(29)34(25)37)21(16(7-10)45(41,42)43)32-14-8-15(44(38,39)40)20(30)18-17(14)22(35)12-4-2-3-5-13(12)23(18)36/h2-8,31-32H,9,30H2,1H3,(H,38,39,40)(H,41,42,43)","Cc1cc(CNc2c(Cl)c(F)nc(n2=O)F)c(c(c1)S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O","C26H18Cl1F2N5O9S2",6.019,0,681.020252776,682.027529228,704.009473856,699.054078334,680.012976324,740.034105691999]
["BTM916",null,null,"ABYSZIHKEKCPEZ-UHFFFAOYSA-N","InChI=1S/C17H26N2O2/c1-4-11-19-12-6-5-10-17(19,21)16(20)18-15-13(2)8-7-9-14(15)3/h7-9,21H,4-6,10-12H2,1-3H3,(H,18,20)","CCCN1CCCCC1(O)C(=Nc1c(C)cccc1C)O","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2B6;CYP2C19;CYP2D6",14844,"ROPIVACAINE HCL MONOHYDRATE","132112-35-7","ZKMNUMMKYBVTFN-UHFFFAOYSA-N","ABYSZIHKEKCPEZ-UHFFFAOYSA-N","InChI=1S/C17H26N2O2/c1-4-11-19-12-6-5-10-17(19,21)16(20)18-15-13(2)8-7-9-14(15)3/h7-9,21H,4-6,10-12H2,1-3H3,(H,18,20)","CCCN1CCCCC1(O)C(=Nc1c(C)cccc1C)O","ABYSZIHKEKCPEZ-UHFFFAOYSA-N","InChI=1S/C17H26N2O2/c1-4-11-19-12-6-5-10-17(19,21)16(20)18-15-13(2)8-7-9-14(15)3/h7-9,21H,4-6,10-12H2,1-3H3,(H,18,20)","CCCN1CCCCC1(O)C(=Nc1c(C)cccc1C)O","C17H26N2O2",2.41799999999999,0,290.199428092,291.206704544,313.188649172,308.23325365,289.19215164,349.213281007999]
["BTM917",null,null,"ABYUSRCSOTWIOS-MWOVFPFUSA-N","InChI=1S/C38H38Cl2N6O7/c1-18-9-11-28(20(3)13-18)41-37(50)34(22(5)47)45-43-30-16-26(39)24(14-32(30)52-7)25-15-33(53-8)31(17-27(25)40)44-46-35(23(6)48)38(51)42-29-12-10-19(2)36(49)21(29)4/h9-17,34-35,49H,1-8H3,(H,41,50)(H,42,51)/b45-43+,46-44+","COc1cc(c(cc1/N=N/C(C(=Nc1ccc(cc1C)C)O)C(=O)C)Cl)c1cc(OC)c(cc1Cl)/N=N/C(C(=Nc1ccc(c(c1C)O)C)O)C(=O)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9;CYP2D6;CYP3A4",97628,"2,2'-[(2,2'-dichloro-5,5'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2,4-dimethylphenyl)-3-oxobutyramide]","6528-35-4","KRPQDDJZFZZVMZ-UHFFFAOYSA-N","ABYUSRCSOTWIOS-MWOVFPFUSA-N","InChI=1S/C38H38Cl2N6O7/c1-18-9-11-28(20(3)13-18)41-37(50)34(22(5)47)45-43-30-16-26(39)24(14-32(30)52-7)25-15-33(53-8)31(17-27(25)40)44-46-35(23(6)48)38(51)42-29-12-10-19(2)36(49)21(29)4/h9-17,34-35,49H,1-8H3,(H,41,50)(H,42,51)/b45-43+,46-44+","COc1cc(c(cc1/N=N/C(C(=Nc1ccc(cc1C)C)O)C(=O)C)Cl)c1cc(OC)c(cc1Cl)/N=N/C(C(=Nc1ccc(c(c1C)O)C)O)C(=O)C","ABYUSRCSOTWIOS-UHFFFAOYSA-N","InChI=1S/C38H38Cl2N6O7/c1-18-9-11-28(20(3)13-18)41-37(50)34(22(5)47)45-43-30-16-26(39)24(14-32(30)52-7)25-15-33(53-8)31(17-27(25)40)44-46-35(23(6)48)38(51)42-29-12-10-19(2)36(49)21(29)4/h9-17,34-35,49H,1-8H3,(H,41,50)(H,42,51)","COc1cc(c(cc1N=NC(C(=Nc1ccc(cc1C)C)O)C(=O)C)Cl)c1cc(OC)c(cc1Cl)N=NC(C(=Nc1ccc(c(c1C)O)C)O)C(=O)C","C38H38Cl2N6O7",7.953,0,760.217903036,761.225179488,783.207124116,778.251728594,759.210626584,819.231755952]
["BTM918",null,null,"ABYXSJWOOJWZTH-UHFFFAOYSA-N","InChI=1S/C20H22N2O3/c1-22-9-19(15-8-25-15)12-6-14-20(17(19)16(22)10(12)7-24-14)11-4-2-3-5-13(11)21-18(20)23/h2-5,10,12,14-17H,6-9H2,1H3,(H,21,23)","CN1CC2(C3C1C1C2CC(C23C(=Nc3c2cccc3)O)OC1)C1CO1","BTMR0109","Epoxidation of alkene","CYP2C19;CYP2D6;CYP3A4","72854;72853","Gelsemine","509-15-9","NFYYATWFXNPTRM-UHFFFAOYSA-N","ABYXSJWOOJWZTH-UHFFFAOYSA-N","InChI=1S/C20H22N2O3/c1-22-9-19(15-8-25-15)12-6-14-20(17(19)16(22)10(12)7-24-14)11-4-2-3-5-13(11)21-18(20)23/h2-5,10,12,14-17H,6-9H2,1H3,(H,21,23)","CN1CC2(C3C1C1C2CC(C23C(=Nc3c2cccc3)O)OC1)C1CO1","ABYXSJWOOJWZTH-UHFFFAOYSA-N","InChI=1S/C20H22N2O3/c1-22-9-19(15-8-25-15)12-6-14-20(17(19)16(22)10(12)7-24-14)11-4-2-3-5-13(11)21-18(20)23/h2-5,10,12,14-17H,6-9H2,1H3,(H,21,23)","CN1CC2(C3C1C1C2CC(C23C(=Nc3c2cccc3)O)OC1)C1CO1","C20H22N2O3",0.954999999999999,0,338.163042584,339.170319036,361.152263664,356.196868142,337.155766132,397.176895499999]
["BTM919",null,null,"ABYZKQPWRHTJLS-UHFFFAOYSA-N","InChI=1S/C24H27NO3/c1-25-17-11-12-18(25)14-19(13-17)28-24(27)23-20-7-3-2-5-15(20)9-10-16-6-4-8-21(26)22(16)23/h2-8,17-19,23,26H,9-14H2,1H3","CN1C2CCC1CC(C2)OC(=O)C1c2ccccc2CCc2c1c(O)ccc2","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C19;CYP2D6;CYP3A4",88047,"cyheptropine","602-40-4","NAWCPJNPSJBJGQ-UHFFFAOYSA-N","ABYZKQPWRHTJLS-UHFFFAOYSA-N","InChI=1S/C24H27NO3/c1-25-17-11-12-18(25)14-19(13-17)28-24(27)23-20-7-3-2-5-15(20)9-10-16-6-4-8-21(26)22(16)23/h2-8,17-19,23,26H,9-14H2,1H3","CN1C2CCC1CC(C2)OC(=O)C1c2ccccc2CCc2c1c(O)ccc2","ABYZKQPWRHTJLS-UHFFFAOYSA-N","InChI=1S/C24H27NO3/c1-25-17-11-12-18(25)14-19(13-17)28-24(27)23-20-7-3-2-5-15(20)9-10-16-6-4-8-21(26)22(16)23/h2-8,17-19,23,26H,9-14H2,1H3","CN1C2CCC1CC(C2)OC(=O)C1c2ccccc2CCc2c1c(O)ccc2","C24H27N1O3",4.33099999999999,0,377.199093734,378.206370186,400.188314814,395.232919292,376.191817282,436.21294665]
["BTM920",null,null,"ABYZLHIUKOBQTH-UHFFFAOYSA-N","InChI=1S/C9H13Cl3N2O2/c10-9(11,12)6-13-5-3-1-2-4-8(5,16)7(15)14-6/h5-6,13,16H,1-4H2,(H,14,15)","OC1=NC(NC2C1(O)CCCC2)C(Cl)(Cl)Cl","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP2B6;CYP3A4",80994,"2-(Trichloromethyl)quinazolin-4(1H)-one","5558-95-2","BFLBZZSGIIUGIX-UHFFFAOYSA-N","ABYZLHIUKOBQTH-UHFFFAOYSA-N","InChI=1S/C9H13Cl3N2O2/c10-9(11,12)6-13-5-3-1-2-4-8(5,16)7(15)14-6/h5-6,13,16H,1-4H2,(H,14,15)","OC1=NC(NC2C1(O)CCCC2)C(Cl)(Cl)Cl","ABYZLHIUKOBQTH-UHFFFAOYSA-N","InChI=1S/C9H13Cl3N2O2/c10-9(11,12)6-13-5-3-1-2-4-8(5,16)7(15)14-6/h5-6,13,16H,1-4H2,(H,14,15)","OC1=NC(NC2C1(O)CCCC2)C(Cl)(Cl)Cl","C9H13Cl3N2O2",2.47799999999999,0,286.004260806,287.011537258,308.993481886,304.038086364,284.996984354,345.018113722]
["BTM921",null,null,"ABYZXVKWGYADGC-UHFFFAOYSA-N","InChI=1S/C31H38O3/c1-3-5-7-8-10-12-25-19-22-28(30-29(25)34-30)24-15-17-26(18-16-24)31(32)33-27-20-13-23(14-21-27)11-9-6-4-2/h13-22,29-30H,3-12H2,1-2H3","CCCCCCCC1=CC=C(C2C1O2)c1ccc(cc1)C(=O)Oc1ccc(cc1)CCCCC","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",90657,"4-Pentylphenyl 4'-heptyl(1,1'-biphenyl)-4-carboxylate","61733-23-1","PDQIXOGFLRWAKG-UHFFFAOYSA-N","ABYZXVKWGYADGC-UHFFFAOYSA-N","InChI=1S/C31H38O3/c1-3-5-7-8-10-12-25-19-22-28(30-29(25)34-30)24-15-17-26(18-16-24)31(32)33-27-20-13-23(14-21-27)11-9-6-4-2/h13-22,29-30H,3-12H2,1-2H3","CCCCCCCC1=CC=C(C2C1O2)c1ccc(cc1)C(=O)Oc1ccc(cc1)CCCCC","ABYZXVKWGYADGC-UHFFFAOYSA-N","InChI=1S/C31H38O3/c1-3-5-7-8-10-12-25-19-22-28(30-29(25)34-30)24-15-17-26(18-16-24)31(32)33-27-20-13-23(14-21-27)11-9-6-4-2/h13-22,29-30H,3-12H2,1-2H3","CCCCCCCC1=CC=C(C2C1O2)c1ccc(cc1)C(=O)Oc1ccc(cc1)CCCCC","C31H38O3",9.51299999999999,0,458.282095076,459.289371528,481.271316156,476.315920634,457.274818624,517.295947992]
["BTM922",null,null,"ABZGGWXKMWHLHB-UHFFFAOYSA-N","InChI=1S/C12H17N3O4/c16-8-13-5-1-2-11(6-14-9-17)3-4-12(19)7-15-10-18/h11-12,19H,1-7H2","O=C=NCCCC(CCC(CN=C=O)O)CN=C=O","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP2B6;CYP3A4",119298,"1,8-diisocyanato-4-isocyanatomethyloctane","79371-37-2","RHNNQENFSNOGAM-UHFFFAOYSA-N","ABZGGWXKMWHLHB-UHFFFAOYSA-N","InChI=1S/C12H17N3O4/c16-8-13-5-1-2-11(6-14-9-17)3-4-12(19)7-15-10-18/h11-12,19H,1-7H2","O=C=NCCCC(CCC(CN=C=O)O)CN=C=O","ABZGGWXKMWHLHB-UHFFFAOYSA-N","InChI=1S/C12H17N3O4/c16-8-13-5-1-2-11(6-14-9-17)3-4-12(19)7-15-10-18/h11-12,19H,1-7H2","O=C=NCCCC(CCC(CN=C=O)O)CN=C=O","C12H17N3O4",5.23399999999999,0,267.121906054,268.129182506,290.111127134,285.155731612,266.114629602,326.13575897]
["BTM923",null,null,"ABZHGDAQKJCIJB-UHFFFAOYSA-N","InChI=1S/C17H22O4S/c1-16(2)14-8-9-17(16,3)15(18)13(14)10-11-4-6-12(7-5-11)22(19,20)21/h4-7,10,14-15,18H,8-9H2,1-3H3,(H,19,20,21)","OC1C(=Cc2ccc(cc2)S(=O)(=O)O)C2C(C1(C)CC2)(C)C","BTMR1171","Reduction of ketone to alcohol","CYP2C9",81836,"BENZYLIDENE CAMPHOR SULFONIC ACID","56039-58-8","KKJKXQYVUVWWJP-UHFFFAOYSA-N","ABZHGDAQKJCIJB-UHFFFAOYSA-N","InChI=1S/C17H22O4S/c1-16(2)14-8-9-17(16,3)15(18)13(14)10-11-4-6-12(7-5-11)22(19,20)21/h4-7,10,14-15,18H,8-9H2,1-3H3,(H,19,20,21)","OC1C(=Cc2ccc(cc2)S(=O)(=O)O)C2C(C1(C)CC2)(C)C","ABZHGDAQKJCIJB-UHFFFAOYSA-N","InChI=1S/C17H22O4S/c1-16(2)14-8-9-17(16,3)15(18)13(14)10-11-4-6-12(7-5-11)22(19,20)21/h4-7,10,14-15,18H,8-9H2,1-3H3,(H,19,20,21)","OC1C(=Cc2ccc(cc2)S(=O)(=O)O)C2C(C1(C)CC2)(C)C","C17H22O4S1",2.667,0,322.123879914,323.131156366,345.113100994,340.157705472,321.116603462,381.137732829999]
["BTM924",null,null,"ABZHPSPLFJUNAH-UHFFFAOYSA-N","InChI=1S/C12H24NO3/c1-5-13(6-2,7-3)8-9-16-12(15)11(4)10-14/h14H,4-10H2,1-3H3/q+1","OCC(=C)C(=O)OCC[N+](CC)(CC)CC","BTMR0071","Allylic hydroxylation","CYP3A4",93443,"Triethyl[2-[(2-methyl-1-oxoallyl)oxy]ethyl]ammonium ethyl sulphate","63101-12-2","OHMOZMAYJFFKLW-UHFFFAOYSA-N","ABZHPSPLFJUNAH-UHFFFAOYSA-N","InChI=1S/C12H24NO3/c1-5-13(6-2,7-3)8-9-16-12(15)11(4)10-14/h14H,4-10H2,1-3H3/q+1","OCC(=C)C(=O)OCC[N+](CC)(CC)CC","ABZHPSPLFJUNAH-UHFFFAOYSA-N","InChI=1S/C12H24NO3/c1-5-13(6-2,7-3)8-9-16-12(15)11(4)10-14/h14H,4-10H2,1-3H3/q+1","OCC(=C)C(=O)OCC[N+](CC)(CC)CC","C12H24N1O3",0.608,1,230.175618638,231.18289509,253.164839718,248.209444196,229.168342186,289.189471553999]
["BTM925",null,null,"ABZIFZJGZRDQKP-UHFFFAOYSA-N","InChI=1S/C18H13NO4/c20-15-10-9-11-5-1-2-6-12(11)16(15)19-17(21)13-7-3-4-8-14(13)18(22)23/h1-10,20H,(H,19,21)(H,22,23)","OC(=O)c1ccccc1C(=Nc1c(O)ccc2c1cccc2)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",14731,"Naptalam","132-66-1","JXTHEWSKYLZVJC-UHFFFAOYSA-N","ABZIFZJGZRDQKP-UHFFFAOYSA-N","InChI=1S/C18H13NO4/c20-15-10-9-11-5-1-2-6-12(11)16(15)19-17(21)13-7-3-4-8-14(13)18(22)23/h1-10,20H,(H,19,21)(H,22,23)","OC(=O)c1ccccc1C(=Nc1c(O)ccc2c1cccc2)O","ABZIFZJGZRDQKP-UHFFFAOYSA-N","InChI=1S/C18H13NO4/c20-15-10-9-11-5-1-2-6-12(11)16(15)19-17(21)13-7-3-4-8-14(13)18(22)23/h1-10,20H,(H,19,21)(H,22,23)","OC(=O)c1ccccc1C(=Nc1c(O)ccc2c1cccc2)O","C18H13N1O4",3.77,0,307.084457906,308.091734358,330.073678986,325.118283464,306.077181454,366.098310822]
["BTM926",null,null,"ABZISFWHAUHMEJ-UHFFFAOYSA-N","InChI=1S/C36H19N3O6S/c37-30-24(36-39-25-13-22-23(15-27(25)46-36)32(42)19-6-2-1-5-18(19)31(22)41)14-26(38-35(45)16-9-11-17(40)12-10-16)28-29(30)34(44)21-8-4-3-7-20(21)33(28)43/h1-15,40H,37H2,(H,38,45)","Oc1ccc(cc1)C(=O)Nc1cc(c2nc3c(s2)cc2c(c3)C(=O)c3c(C2=O)cccc3)c(c2c1C(=O)c1ccccc1C2=O)N","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",94854,"Benzamide, N-[4-amino-3-(5,10-dihydro-5,10-dioxoanthra[2,3-d]thiazol-2-yl)-9,10-dihydro-9,10-dioxo-1-anthracenyl]-","6371-50-2","LSCZRKJYCZGWDE-UHFFFAOYSA-N","ABZISFWHAUHMEJ-UHFFFAOYSA-N","InChI=1S/C36H19N3O6S/c37-30-24(36-39-25-13-22-23(15-27(25)46-36)32(42)19-6-2-1-5-18(19)31(22)41)14-26(38-35(45)16-9-11-17(40)12-10-16)28-29(30)34(44)21-8-4-3-7-20(21)33(28)43/h1-15,40H,37H2,(H,38,45)","Oc1ccc(cc1)C(=O)Nc1cc(c2nc3c(s2)cc2c(c3)C(=O)c3c(C2=O)cccc3)c(c2c1C(=O)c1ccccc1C2=O)N","ABZISFWHAUHMEJ-UHFFFAOYSA-N","InChI=1S/C36H19N3O6S/c37-30-24(36-39-25-13-22-23(15-27(25)46-36)32(42)19-6-2-1-5-18(19)31(22)41)14-26(38-35(45)16-9-11-17(40)12-10-16)28-29(30)34(44)21-8-4-3-7-20(21)33(28)43/h1-15,40H,37H2,(H,38,45)","Oc1ccc(cc1)C(=O)Nc1cc(c2nc3c(s2)cc2c(c3)C(=O)c3c(C2=O)cccc3)c(c2c1C(=O)c1ccccc1C2=O)N","C36H19N3O6S1",5.42399999999999,0,621.099456088,622.10673254,644.088677168,639.133281646,620.092179636,680.113309004]
["BTM927",null,null,"ABZIWVRYUSXWTI-UHFFFAOYSA-N","InChI=1S/C14H19NO/c1-10-7-12(14(3,4)9-16)8-11(2)13(10)5-6-15/h7-8,16H,5,9H2,1-4H3","N#CCc1c(C)cc(cc1C)C(CO)(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",125970,"Benzeneacetonitrile, 4-(1,1-dimethylethyl)-2,6-dimethyl-","84803-57-6","ZUXNULGHCOXCFL-UHFFFAOYSA-N","ABZIWVRYUSXWTI-UHFFFAOYSA-N","InChI=1S/C14H19NO/c1-10-7-12(14(3,4)9-16)8-11(2)13(10)5-6-15/h7-8,16H,5,9H2,1-4H3","N#CCc1c(C)cc(cc1C)C(CO)(C)C","ABZIWVRYUSXWTI-UHFFFAOYSA-N","InChI=1S/C14H19NO/c1-10-7-12(14(3,4)9-16)8-11(2)13(10)5-6-15/h7-8,16H,5,9H2,1-4H3","N#CCc1c(C)cc(cc1C)C(CO)(C)C","C14H19N1O1",2.275,0,217.146664238,218.15394069,240.135885318,235.180489796,216.139387786,276.160517154]
["BTM928",null,null,"ABZKRRISQVHELR-LMMDZUPGSA-N","InChI=1S/C36H32Cl4N6O5/c1-16-7-8-28(17(2)9-16)41-35(50)33(20(5)47)45-43-30-13-24(37)22(11-26(30)39)23-12-27(40)31(14-25(23)38)44-46-34(21(6)48)36(51)42-29-15-32(49)19(4)10-18(29)3/h7-15,33-34,49H,1-6H3,(H,41,50)(H,42,51)/b45-43?,46-44+","Cc1ccc(c(c1)C)N=C(C(C(=O)C)N=Nc1cc(Cl)c(cc1Cl)c1cc(Cl)c(cc1Cl)/N=N/C(C(=Nc1cc(O)c(cc1C)C)O)C(=O)C)O","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP2C8;CYP2C9;CYP2D6;CYP3A4",37786,"2,2'-[(2,2',5,5'-tetrachloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2,4-dimethylphenyl)-3-oxobutyramide]","22094-93-5","GPWXTTPSHZOIKO-UHFFFAOYSA-N","ABZKRRISQVHELR-LMMDZUPGSA-N","InChI=1S/C36H32Cl4N6O5/c1-16-7-8-28(17(2)9-16)41-35(50)33(20(5)47)45-43-30-13-24(37)22(11-26(30)39)23-12-27(40)31(14-25(23)38)44-46-34(21(6)48)36(51)42-29-15-32(49)19(4)10-18(29)3/h7-15,33-34,49H,1-6H3,(H,41,50)(H,42,51)/b45-43?,46-44+","Cc1ccc(c(c1)C)N=C(C(C(=O)C)N=Nc1cc(Cl)c(cc1Cl)c1cc(Cl)c(cc1Cl)/N=N/C(C(=Nc1cc(O)c(cc1C)C)O)C(=O)C)O","ABZKRRISQVHELR-UHFFFAOYSA-N","InChI=1S/C36H32Cl4N6O5/c1-16-7-8-28(17(2)9-16)41-35(50)33(20(5)47)45-43-30-13-24(37)22(11-26(30)39)23-12-27(40)31(14-25(23)38)44-46-34(21(6)48)36(51)42-29-15-32(49)19(4)10-18(29)3/h7-15,33-34,49H,1-6H3,(H,41,50)(H,42,51)","Cc1ccc(c(c1)C)N=C(C(C(=O)C)N=Nc1cc(Cl)c(cc1Cl)c1cc(Cl)c(cc1Cl)N=NC(C(=Nc1cc(O)c(cc1C)C)O)C(=O)C)O","C36H32Cl4N6O5",9.367,0,768.118829024,769.126105476,791.108050104,786.152654582,767.111552572,827.13268194]
["BTM929",null,null,"ABZKRRISQVHELR-YHVJEMSCSA-N","InChI=1S/C36H32Cl4N6O5/c1-16-7-8-28(17(2)9-16)41-35(50)33(20(5)47)45-43-30-13-24(37)22(11-26(30)39)23-12-27(40)31(14-25(23)38)44-46-34(21(6)48)36(51)42-29-15-32(49)19(4)10-18(29)3/h7-15,33-34,49H,1-6H3,(H,41,50)(H,42,51)/b45-43+,46-44?","Cc1ccc(c(c1)C)N=C(C(C(=O)C)/N=N/c1cc(Cl)c(cc1Cl)c1cc(Cl)c(cc1Cl)N=NC(C(=Nc1cc(O)c(cc1C)C)O)C(=O)C)O","BTMR1045;BTMR1047","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon para to electron donating group","CYP2C8;CYP2C9;CYP2D6;CYP3A4",37786,"2,2'-[(2,2',5,5'-tetrachloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2,4-dimethylphenyl)-3-oxobutyramide]","22094-93-5","GPWXTTPSHZOIKO-UHFFFAOYSA-N","ABZKRRISQVHELR-YHVJEMSCSA-N","InChI=1S/C36H32Cl4N6O5/c1-16-7-8-28(17(2)9-16)41-35(50)33(20(5)47)45-43-30-13-24(37)22(11-26(30)39)23-12-27(40)31(14-25(23)38)44-46-34(21(6)48)36(51)42-29-15-32(49)19(4)10-18(29)3/h7-15,33-34,49H,1-6H3,(H,41,50)(H,42,51)/b45-43+,46-44?","Cc1ccc(c(c1)C)N=C(C(C(=O)C)/N=N/c1cc(Cl)c(cc1Cl)c1cc(Cl)c(cc1Cl)N=NC(C(=Nc1cc(O)c(cc1C)C)O)C(=O)C)O","ABZKRRISQVHELR-UHFFFAOYSA-N","InChI=1S/C36H32Cl4N6O5/c1-16-7-8-28(17(2)9-16)41-35(50)33(20(5)47)45-43-30-13-24(37)22(11-26(30)39)23-12-27(40)31(14-25(23)38)44-46-34(21(6)48)36(51)42-29-15-32(49)19(4)10-18(29)3/h7-15,33-34,49H,1-6H3,(H,41,50)(H,42,51)","Cc1ccc(c(c1)C)N=C(C(C(=O)C)N=Nc1cc(Cl)c(cc1Cl)c1cc(Cl)c(cc1Cl)N=NC(C(=Nc1cc(O)c(cc1C)C)O)C(=O)C)O","C36H32Cl4N6O5",9.367,0,768.118829024,769.126105476,791.108050104,786.152654582,767.111552572,827.13268194]
["BTM930",null,null,"ABZMDAOBESDRHI-UHFFFAOYSA-N","InChI=1S/C10H25N3O4/c11-1-2-12(3-6-14)9-10(17)13(4-7-15)5-8-16/h10,14-17H,1-9,11H2","NCCN(CC(N(CCO)CCO)O)CCO","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2D6",124395,"2,2'-((2-((2-Aminoethyl)(2-hydroxyethyl)amino)ethyl)imino)bisethanol","84083-24-9","AAGUVQQKGCSYKO-UHFFFAOYSA-N","ABZMDAOBESDRHI-UHFFFAOYSA-N","InChI=1S/C10H25N3O4/c11-1-2-12(3-6-14)9-10(17)13(4-7-15)5-8-16/h10,14-17H,1-9,11H2","NCCN(CC(N(CCO)CCO)O)CCO","ABZMDAOBESDRHI-UHFFFAOYSA-N","InChI=1S/C10H25N3O4/c11-1-2-12(3-6-14)9-10(17)13(4-7-15)5-8-16/h10,14-17H,1-9,11H2","NCCN(CC(N(CCO)CCO)O)CCO","C10H25N3O4",-3.522,0,251.18450631,252.191782762,274.17372739,269.218331868,250.177229858,310.198359226]
["BTM931",null,null,"ABZPTOSEQQPYIQ-UHFFFAOYSA-N","InChI=1S/C9H14N2O3S/c1-6-3-7(2)9(8(4-6)5-12)15(13,14)11-10/h3-4,11-12H,5,10H2,1-2H3","OCc1cc(C)cc(c1S(=O)(=O)NN)C","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",26151,"Mesitylene-2-sulphonohydrazide","16182-15-3","JQUBKTQDNVZHIY-UHFFFAOYSA-N","ABZPTOSEQQPYIQ-UHFFFAOYSA-N","InChI=1S/C9H14N2O3S/c1-6-3-7(2)9(8(4-6)5-12)15(13,14)11-10/h3-4,11-12H,5,10H2,1-2H3","OCc1cc(C)cc(c1S(=O)(=O)NN)C","ABZPTOSEQQPYIQ-UHFFFAOYSA-N","InChI=1S/C9H14N2O3S/c1-6-3-7(2)9(8(4-6)5-12)15(13,14)11-10/h3-4,11-12H,5,10H2,1-2H3","OCc1cc(C)cc(c1S(=O)(=O)NN)C","C9H14N2O3S1",0.108999999999999,0,230.072513058,231.07978951,253.061734138,248.106338616,229.065236606,289.086365974]
["BTM932",null,null,"ABZWHKHRPUOUQF-UHFFFAOYSA-N","InChI=1S/C12H13NO/c1-2-13-10-5-3-4-9-8(10)6-7-11-12(9)14-11/h3-7,11-13H,2H2,1H3","CCNc1cccc2c1C=CC1C2O1","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C19;CYP2E1;CYP3A4",8911,"1-Naphthalenamine, N-ethyl-","118-44-5","KDFFXYVOTKKBDI-UHFFFAOYSA-N","ABZWHKHRPUOUQF-UHFFFAOYSA-N","InChI=1S/C12H13NO/c1-2-13-10-5-3-4-9-8(10)6-7-11-12(9)14-11/h3-7,11-13H,2H2,1H3","CCNc1cccc2c1C=CC1C2O1","ABZWHKHRPUOUQF-UHFFFAOYSA-N","InChI=1S/C12H13NO/c1-2-13-10-5-3-4-9-8(10)6-7-11-12(9)14-11/h3-7,11-13H,2H2,1H3","CCNc1cccc2c1C=CC1C2O1","C12H13N1O1",2.085,0,187.099714046,188.106990498,210.088935126,205.133539604,186.092437594,246.113566962]
["BTM933",null,null,"ABZXRGFSSJMJHK-ZQHSETAFSA-N","InChI=1S/C21H23ClN8O5/c1-12-16(10-24)20(25)27-21(26-4-2-5-35-6-3-15(32)11-31)18(12)28-29-19-13(9-23)7-14(30(33)34)8-17(19)22/h7-8,15,31-32H,2-6,11H2,1H3,(H3,25,26,27)/b29-28+","OCC(CCOCCCN=c1[nH]c(N)c(c(c1/N=N/c1c(Cl)cc(cc1C#N)N(=O)=O)C)C#N)O","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP1A2;CYP2B6;CYP2C9;CYP2E1;CYP3A4",106204,"3-Pyridinecarbonitrile, 2-amino-5-[(2-chloro-6-cyano-4-nitrophenyl)azo]-6-[[3-(4-hydroxybutoxy)propyl]amino]-4-methyl-","68877-62-3","XESUQLJISQTRDH-UHFFFAOYSA-N","ABZXRGFSSJMJHK-ZQHSETAFSA-N","InChI=1S/C21H23ClN8O5/c1-12-16(10-24)20(25)27-21(26-4-2-5-35-6-3-15(32)11-31)18(12)28-29-19-13(9-23)7-14(30(33)34)8-17(19)22/h7-8,15,31-32H,2-6,11H2,1H3,(H3,25,26,27)/b29-28+","OCC(CCOCCCN=c1[nH]c(N)c(c(c1/N=N/c1c(Cl)cc(cc1C#N)[N+](=O)[O-])C)C#N)O","ABZXRGFSSJMJHK-UHFFFAOYSA-N","InChI=1S/C21H23ClN8O5/c1-12-16(10-24)20(25)27-21(26-4-2-5-35-6-3-15(32)11-31)18(12)28-29-19-13(9-23)7-14(30(33)34)8-17(19)22/h7-8,15,31-32H,2-6,11H2,1H3,(H3,25,26,27)","OCC(CCOCCCN=c1[nH]c(N)c(c(c1N=Nc1c(Cl)cc(cc1C#N)[N+](=O)[O-])C)C#N)O","C21H23Cl1N8O5",3.025,0,502.147993626,503.155270078,525.137214706,520.181819184,501.140717174,561.161846542]
["BTM934","3,5-dibromo-2,4-dihydroxybenzamide",null,"ACAANIHEXLBHDO-UHFFFAOYSA-N","InChI=1S/C7H5Br2NO3/c8-3-1-2(7(10)13)5(11)4(9)6(3)12/h1,11-12H,(H2,10,13)","OC(=N)c1cc(Br)c(c(c1O)Br)O","BTMR1047;BTMR1040","Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2C8;CYP2D6;CYP3A4;CYP2B6;CYP2C19;CYP2E1",29917,"1-Cyclohexylpiperazine","17766-28-8","UPLRPVGMEIBZLY-UHFFFAOYSA-N","ACAANIHEXLBHDO-UHFFFAOYSA-N","InChI=1S/C7H5Br2NO3/c8-3-1-2(7(10)13)5(11)4(9)6(3)12/h1,11-12H,(H2,10,13)","OC(=N)c1cc(Br)c(c(c1O)Br)O","ACAANIHEXLBHDO-UHFFFAOYSA-N","InChI=1S/C7H5Br2NO3/c8-3-1-2(7(10)13)5(11)4(9)6(3)12/h1,11-12H,(H2,10,13)","OC(=N)c1cc(Br)c(c(c1O)Br)O","C7H5Br2N1O3",3.256,0,308.86361883,309.870895282,331.85283991,326.897444388,307.856342378,367.877471745999]
["BTM935",null,null,"ACABGSCWWAYMCG-UHFFFAOYSA-N","InChI=1S/C37H65NO14/c1-13-25-37(9,45)31(43)23(17-39)27(40)18(2)15-36(8,47-12)32(52-34-28(41)24(38-10)14-19(3)48-34)20(4)29(21(5)33(44)50-25)51-26-16-35(7,46-11)30(42)22(6)49-26/h18-26,28-30,32,34,38-39,41-42,45H,13-17H2,1-12H3","CNC1CC(C)OC(C1O)OC1C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(=O)OC(CC)C(C(=O)C(C(=O)C(CC1(C)OC)C)CO)(C)O","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",144979,"Clarithromycin met 1 -731","NA","GMIIFWIUNWCTDE-UHFFFAOYSA-N","ACABGSCWWAYMCG-UHFFFAOYSA-N","InChI=1S/C37H65NO14/c1-13-25-37(9,45)31(43)23(17-39)27(40)18(2)15-36(8,47-12)32(52-34-28(41)24(38-10)14-19(3)48-34)20(4)29(21(5)33(44)50-25)51-26-16-35(7,46-11)30(42)22(6)49-26/h18-26,28-30,32,34,38-39,41-42,45H,13-17H2,1-12H3","CNC1CC(C)OC(C1O)OC1C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(=O)OC(CC)C(C(=O)C(C(=O)C(CC1(C)OC)C)CO)(C)O","ACABGSCWWAYMCG-UHFFFAOYSA-N","InChI=1S/C37H65NO14/c1-13-25-37(9,45)31(43)23(17-39)27(40)18(2)15-36(8,47-12)32(52-34-28(41)24(38-10)14-19(3)48-34)20(4)29(21(5)33(44)50-25)51-26-16-35(7,46-11)30(42)22(6)49-26/h18-26,28-30,32,34,38-39,41-42,45H,13-17H2,1-12H3","CNC1CC(C)OC(C1O)OC1C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(=O)OC(CC)C(C(=O)C(C(=O)C(CC1(C)OC)C)CO)(C)O","C37H65N1O14",1.236,0,747.44050577,748.447782222,770.42972685,765.474331328,746.433229318,806.454358686]
["BTM936",null,null,"ACACZGNDRNRTTH-UHFFFAOYSA-N","InChI=1S/C26H31FO9/c1-23-6-4-12(28)8-15(23)16(27)9-13-14(23)5-7-24(2)20(13)22(35)25(3,36)26(24,11-19(32)33)21(34)17(29)10-18(30)31/h4-6,8,13,16-17,20,22,29,35-36H,7,9-11H2,1-3H3,(H,30,31)(H,32,33)","OC(=O)CC1(C(=O)C(CC(=O)O)O)C2(C)CC=C3C(C2C(C1(C)O)O)CC(C1=CC(=O)C=CC31C)F","BTMR1075","Hydroxylation of penultimate aliphatic tertiary carbon","CYP3A4",89052,"6ß-fluoro-17,21-dihydroxy-16a-methylpregna-1,4,9(11)-triene-3,20-dione 17,21-di(acetate)","60864-39-3","HATLICOKSHATNX-UHFFFAOYSA-N","ACACZGNDRNRTTH-UHFFFAOYSA-N","InChI=1S/C26H31FO9/c1-23-6-4-12(28)8-15(23)16(27)9-13-14(23)5-7-24(2)20(13)22(35)25(3,36)26(24,11-19(32)33)21(34)17(29)10-18(30)31/h4-6,8,13,16-17,20,22,29,35-36H,7,9-11H2,1-3H3,(H,30,31)(H,32,33)","OC(=O)CC1(C(=O)C(CC(=O)O)O)C2(C)CC=C3C(C2C(C1(C)O)O)CC(C1=CC(=O)C=CC31C)F","ACACZGNDRNRTTH-UHFFFAOYSA-N","InChI=1S/C26H31FO9/c1-23-6-4-12(28)8-15(23)16(27)9-13-14(23)5-7-24(2)20(13)22(35)25(3,36)26(24,11-19(32)33)21(34)17(29)10-18(30)31/h4-6,8,13,16-17,20,22,29,35-36H,7,9-11H2,1-3H3,(H,30,31)(H,32,33)","OC(=O)CC1(C(=O)C(CC(=O)O)O)C2(C)CC=C3C(C2C(C1(C)O)O)CC(C1=CC(=O)C=CC31C)F","C26H31F1O9",0.602,0,506.195210772,507.202487224,529.184431852,524.22903633,505.18793432,565.209063688]
["BTM937",null,null,"ACAFRKYDSOWIFY-UHFFFAOYSA-N","InChI=1S/C21H19N5O3/c22-19(23)14-2-1-13-10-16(5-3-12(13)9-14)29-20(28)17-6-4-15(11-18(17)27)26-21-24-7-8-25-21/h1-6,9-11,27H,7-8H2,(H3,22,23)(H2,24,25,26)","NC(=N)c1ccc2c(c1)ccc(c2)OC(=O)c1ccc(cc1O)NC1=NCCN1","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",3205,"SEPIMOSTAT","103926-64-3","QMRJOIUGPCVZPH-UHFFFAOYSA-N","ACAFRKYDSOWIFY-UHFFFAOYSA-N","InChI=1S/C21H19N5O3/c22-19(23)14-2-1-13-10-16(5-3-12(13)9-14)29-20(28)17-6-4-15(11-18(17)27)26-21-24-7-8-25-21/h1-6,9-11,27H,7-8H2,(H3,22,23)(H2,24,25,26)","NC(=N)c1ccc2c(c1)ccc(c2)OC(=O)c1ccc(cc1O)NC1=NCCN1","ACAFRKYDSOWIFY-UHFFFAOYSA-N","InChI=1S/C21H19N5O3/c22-19(23)14-2-1-13-10-16(5-3-12(13)9-14)29-20(28)17-6-4-15(11-18(17)27)26-21-24-7-8-25-21/h1-6,9-11,27H,7-8H2,(H3,22,23)(H2,24,25,26)","NC(=N)c1ccc2c(c1)ccc(c2)OC(=O)c1ccc(cc1O)NC1=NCCN1","C21H19N5O3",3.839,0,389.148789518,390.15606597,412.138010598,407.182615076,388.141513066,448.162642433999]
["BTM938","4,6-Dichloro-N-ethyl-1,3,5-triazin-2-amine","3440-19-5","ACAHVXOSWOUZAB-UHFFFAOYSA-N","InChI=1S/C5H6Cl2N4/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H,8,9,10,11)","CCN=c1nc(Cl)nc([nH]1)Cl","BTMR1145;BTMR1142","N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2A6;CYP2B6;CYP2C19;CYP2D6;CYP3A4;CYP2E1",28634,"4,6-dichloro-N,N-diethyl-1,3,5-triazin-2-amine","1722-19-6","HYWCPNMPNFJCMD-UHFFFAOYSA-N","ACAHVXOSWOUZAB-UHFFFAOYSA-N","InChI=1S/C5H6Cl2N4/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H,8,9,10,11)","CCN=c1nc(Cl)nc([nH]1)Cl","ACAHVXOSWOUZAB-UHFFFAOYSA-N","InChI=1S/C5H6Cl2N4/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H,8,9,10,11)","CCN=c1nc(Cl)nc([nH]1)Cl","C5H6Cl2N4",1.63899999999999,0,191.996951652,193.004228104,214.986172732,210.03077721,190.9896752,251.010804568]
["BTM939",null,null,"ACAHXQJGYOCWTN-YWZRNLKZSA-N","InChI=1S/C47H30Cl3N7O6/c48-27-11-18-35(49)37(23-27)54-55-39-31-7-3-1-5-25(31)21-33(42(39)58)47(62)53-30-16-14-29(15-17-30)51-45(60)24-9-12-28(13-10-24)52-46(61)34-22-26-6-2-4-8-32(26)40(43(34)59)56-57-41-36(50)19-20-38-44(41)63-38/h1-23,38-40,44H,(H,51,60)(H,52,61)(H,53,62)/b55-54-,57-56?","Clc1ccc(c(c1)/N=N\\C1C(=O)C(=Cc2c1cccc2)C(=O)Nc1ccc(cc1)N=C(c1ccc(cc1)NC(=O)C1=Cc2ccccc2C(C1=O)N=NC1=C(Cl)C=CC2C1O2)O)Cl","BTMR1028","Epoxidation of arene","CYP2B6;CYP2C8;CYP2C9;CYP3A4",112688,"4-[(2,5-dichlorophenyl)azo]-N-[4-[[4-[[[4-[(2,5-dichlorophenyl)azo]-3-hydroxy-2-naphthyl]carbonyl]amino]benzoyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide","72927-73-2","QKQPWTKWRJGJSH-UHFFFAOYSA-N","ACAHXQJGYOCWTN-YWZRNLKZSA-N","InChI=1S/C47H30Cl3N7O6/c48-27-11-18-35(49)37(23-27)54-55-39-31-7-3-1-5-25(31)21-33(42(39)58)47(62)53-30-16-14-29(15-17-30)51-45(60)24-9-12-28(13-10-24)52-46(61)34-22-26-6-2-4-8-32(26)40(43(34)59)56-57-41-36(50)19-20-38-44(41)63-38/h1-23,38-40,44H,(H,51,60)(H,52,61)(H,53,62)/b55-54-,57-56?","Clc1ccc(c(c1)/N=N\\C1C(=O)C(=Cc2c1cccc2)C(=O)Nc1ccc(cc1)N=C(c1ccc(cc1)NC(=O)C1=Cc2ccccc2C(C1=O)N=NC1=C(Cl)C=CC2C1O2)O)Cl","ACAHXQJGYOCWTN-UHFFFAOYSA-N","InChI=1S/C47H30Cl3N7O6/c48-27-11-18-35(49)37(23-27)54-55-39-31-7-3-1-5-25(31)21-33(42(39)58)47(62)53-30-16-14-29(15-17-30)51-45(60)24-9-12-28(13-10-24)52-46(61)34-22-26-6-2-4-8-32(26)40(43(34)59)56-57-41-36(50)19-20-38-44(41)63-38/h1-23,38-40,44H,(H,51,60)(H,52,61)(H,53,62)","Clc1ccc(c(c1)N=NC1C(=O)C(=Cc2c1cccc2)C(=O)Nc1ccc(cc1)N=C(c1ccc(cc1)NC(=O)C1=Cc2ccccc2C(C1=O)N=NC1=C(Cl)C=CC2C1O2)O)Cl","C47H30Cl3N7O6",9.02099999999999,0,893.13231488,894.139591332,916.12153596,911.166140438,892.125038428,952.146167796]
["BTM940",null,null,"ACALEMMPGHOEII-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-9-4-7(11)6(3-8(9)13-9)10(2)5-12-10/h6-8,11H,3-5H2,1-2H3","OC1CC2(C)OC2CC1C1(C)OC1","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",141624,"1-methyl-4-(2-methyloxiranyl)-7-oxabicyclo[4.1.0]heptane","96-08-2","RBHIUNHSNSQJNG-UHFFFAOYSA-N","ACALEMMPGHOEII-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-9-4-7(11)6(3-8(9)13-9)10(2)5-12-10/h6-8,11H,3-5H2,1-2H3","OC1CC2(C)OC2CC1C1(C)OC1","ACALEMMPGHOEII-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-9-4-7(11)6(3-8(9)13-9)10(2)5-12-10/h6-8,11H,3-5H2,1-2H3","OC1CC2(C)OC2CC1C1(C)OC1","C10H16O3",0.420999999999999,0,184.109944372,185.117220824,207.099165452,202.14376993,183.10266792,243.123797288]
["BTM941",null,null,"ACALZIHWTPRZAA-UHFFFAOYSA-N","InChI=1S/C6H4ClFO2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H","Oc1cc(Cl)c(cc1O)F","BTMR1041;BTMR1039","Hydroxylation of aromatic carbon para to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2E1;CYP3A4;CYP2B6;CYP2C19",57340,"4-Chloro-3-fluorophenol","348-60-7","XLHYAEBESNFTCA-UHFFFAOYSA-N","ACALZIHWTPRZAA-UHFFFAOYSA-N","InChI=1S/C6H4ClFO2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H","Oc1cc(Cl)c(cc1O)F","ACALZIHWTPRZAA-UHFFFAOYSA-N","InChI=1S/C6H4ClFO2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H","Oc1cc(Cl)c(cc1O)F","C6H4Cl1F1O2",2.154,0,161.988385278,162.99566173,184.977606358,180.022210836,160.981108826,221.002238193999]
["BTM942",null,null,"ACAOAANBLSYZAJ-UHFFFAOYSA-N","InChI=1S/C20H20N2O3S/c21-18-8-10-19(11-9-18)22(14-16-4-2-1-3-5-16)26(24,25)20-12-6-17(15-23)7-13-20/h1-13,23H,14-15,21H2","OCc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1)N)Cc1ccccc1","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",106886,"Benzenesulfonamide, N-(4-aminophenyl)-4-methyl-N-(phenylmethyl)-","68957-37-9","KICSZWPFAXOJMY-UHFFFAOYSA-N","ACAOAANBLSYZAJ-UHFFFAOYSA-N","InChI=1S/C20H20N2O3S/c21-18-8-10-19(11-9-18)22(14-16-4-2-1-3-5-16)26(24,25)20-12-6-17(15-23)7-13-20/h1-13,23H,14-15,21H2","OCc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1)N)Cc1ccccc1","ACAOAANBLSYZAJ-UHFFFAOYSA-N","InChI=1S/C20H20N2O3S/c21-18-8-10-19(11-9-18)22(14-16-4-2-1-3-5-16)26(24,25)20-12-6-17(15-23)7-13-20/h1-13,23H,14-15,21H2","OCc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1)N)Cc1ccccc1","C20H20N2O3S1",3.36,0,368.11946325,369.126739702,391.10868433,386.153288808,367.112186798,427.133316165999]
["BTM943",null,null,"ACAOGUUCXQIOHL-UHFFFAOYSA-N","InChI=1S/C17H20N2O2S2/c1-10-7-8-12-13(9-10)23-14-17(12,21)15(20)19(16(22)18-14)11-5-3-2-4-6-11/h2-6,10,12-14,21H,7-9H2,1H3,(H,18,22)","CC1CCC2C(C1)SC1C2(O)C(=O)N(C(=N1)S)c1ccccc1","BTMR1054;BTMR1243","alpha-Hydroxylation of carbonyl group;Hydroxylation of alicyclic tertiary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",51047,"7-Methyl-3-phenyl-2-sulfanylidene-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one","299919-85-0","IVSIHDBMSUYSAH-UHFFFAOYSA-N","ACAOGUUCXQIOHL-UHFFFAOYSA-N","InChI=1S/C17H20N2O2S2/c1-10-7-8-12-13(9-10)23-14-17(12,21)15(20)19(16(22)18-14)11-5-3-2-4-6-11/h2-6,10,12-14,21H,7-9H2,1H3,(H,18,22)","CC1CCC2C(C1)SC1C2(O)C(=O)N(C(=N1)S)c1ccccc1","ACAOGUUCXQIOHL-UHFFFAOYSA-N","InChI=1S/C17H20N2O2S2/c1-10-7-8-12-13(9-10)23-14-17(12,21)15(20)19(16(22)18-14)11-5-3-2-4-6-11/h2-6,10,12-14,21H,7-9H2,1H3,(H,18,22)","CC1CCC2C(C1)SC1C2(O)C(=O)N(C(=N1)S)c1ccccc1","C17H20N2O2S2",3.17299999999999,0,348.09661936,349.103895812,371.08584044,366.130444918,347.089342908,407.110472276]
["BTM944",null,null,"ACAQFFDQJHIYOQ-UHFFFAOYSA-N","InChI=1S/C12H14O4/c1-3-16-12(15)7-9-4-5-10(8(2)13)11(14)6-9/h4-6,14H,3,7H2,1-2H3","CCOC(=O)Cc1ccc(c(c1)O)C(=O)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9;CYP2C19",23369,"Ethyl 4-acetylphenylacetate","1528-42-3","UYKWAZSTKGYKOG-UHFFFAOYSA-N","ACAQFFDQJHIYOQ-UHFFFAOYSA-N","InChI=1S/C12H14O4/c1-3-16-12(15)7-9-4-5-10(8(2)13)11(14)6-9/h4-6,14H,3,7H2,1-2H3","CCOC(=O)Cc1ccc(c(c1)O)C(=O)C","ACAQFFDQJHIYOQ-UHFFFAOYSA-N","InChI=1S/C12H14O4/c1-3-16-12(15)7-9-4-5-10(8(2)13)11(14)6-9/h4-6,14H,3,7H2,1-2H3","CCOC(=O)Cc1ccc(c(c1)O)C(=O)C","C12H14O4",2.093,0,222.089208928,223.09648538,245.078430008,240.123034486,221.081932476,281.103061843999]
["BTM945",null,null,"ACAQNGDVYRNVNN-UHFFFAOYSA-N","InChI=1S/C12H18Br2N2O2/c1-12(2,3)16-5-8(17)6-4-7(13)10(15)9(14)11(6)18/h4,8,16-18H,5,15H2,1-3H3","OC(c1cc(Br)c(c(c1O)Br)N)CNC(C)(C)C","BTMR1045;BTMR1041;BTMR1040","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon para to halide group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2C19;CYP2D6;CYP3A4;CYP2B6",66168,"Brombuterol","41937-02-4","PLFUBWPEUSILSL-UHFFFAOYSA-N","ACAQNGDVYRNVNN-UHFFFAOYSA-N","InChI=1S/C12H18Br2N2O2/c1-12(2,3)16-5-8(17)6-4-7(13)10(15)9(14)11(6)18/h4,8,16-18H,5,15H2,1-3H3","OC(c1cc(Br)c(c(c1O)Br)N)CNC(C)(C)C","ACAQNGDVYRNVNN-UHFFFAOYSA-N","InChI=1S/C12H18Br2N2O2/c1-12(2,3)16-5-8(17)6-4-7(13)10(15)9(14)11(6)18/h4,8,16-18H,5,15H2,1-3H3","OC(c1cc(Br)c(c(c1O)Br)N)CNC(C)(C)C","C12H18Br2N2O2",3.03,0,379.973503636,380.980780088,402.962724716,398.007329194,378.966227184,438.987356552]
["BTM946",null,null,"ACARFMUAFBOQPJ-UHFFFAOYSA-N","InChI=1S/C35H37N3O3/c1-22-18-23(2)36-34-32(22)29-12-5-6-13-31(29)38(34)20-24-8-7-11-27(19-24)33(26-9-3-4-10-26)35(41)37-30(21-39)25-14-16-28(40)17-15-25/h5-8,11-19,26,30,33,39-40H,3-4,9-10,20-21H2,1-2H3,(H,37,41)","OCC(c1ccc(cc1)O)N=C(C(c1cccc(c1)Cn1c2ccccc2c2c1nc(C)cc2C)C1CCCC1)O","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP3A4",29885,"Implitapide","177469-96-4","AMNXBQPRODZJQR-UHFFFAOYSA-N","ACARFMUAFBOQPJ-UHFFFAOYSA-N","InChI=1S/C35H37N3O3/c1-22-18-23(2)36-34-32(22)29-12-5-6-13-31(29)38(34)20-24-8-7-11-27(19-24)33(26-9-3-4-10-26)35(41)37-30(21-39)25-14-16-28(40)17-15-25/h5-8,11-19,26,30,33,39-40H,3-4,9-10,20-21H2,1-2H3,(H,37,41)","OCC(c1ccc(cc1)O)N=C(C(c1cccc(c1)Cn1c2ccccc2c2c1nc(C)cc2C)C1CCCC1)O","ACARFMUAFBOQPJ-UHFFFAOYSA-N","InChI=1S/C35H37N3O3/c1-22-18-23(2)36-34-32(22)29-12-5-6-13-31(29)38(34)20-24-8-7-11-27(19-24)33(26-9-3-4-10-26)35(41)37-30(21-39)25-14-16-28(40)17-15-25/h5-8,11-19,26,30,33,39-40H,3-4,9-10,20-21H2,1-2H3,(H,37,41)","OCC(c1ccc(cc1)O)N=C(C(c1cccc(c1)Cn1c2ccccc2c2c1nc(C)cc2C)C1CCCC1)O","C35H37N3O3",7.957,0,547.283492074,548.290768526,570.272713154,565.317317632,546.276215622,606.29734499]
["BTM947",null,null,"ACAWDZXVGBTFOP-UHFFFAOYSA-N","InChI=1S/C10H20Cl2O/c11-8-6-4-2-1-3-5-7-10(13)9-12/h10,13H,1-9H2","ClCCCCCCCCC(CCl)O","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP2B6",36956,"1,10-dichlorodecane","2162-98-3","RBBNTRDPSVZESY-UHFFFAOYSA-N","ACAWDZXVGBTFOP-UHFFFAOYSA-N","InChI=1S/C10H20Cl2O/c11-8-6-4-2-1-3-5-7-10(13)9-12/h10,13H,1-9H2","ClCCCCCCCCC(CCl)O","ACAWDZXVGBTFOP-UHFFFAOYSA-N","InChI=1S/C10H20Cl2O/c11-8-6-4-2-1-3-5-7-10(13)9-12/h10,13H,1-9H2","ClCCCCCCCCC(CCl)O","C10H20Cl2O1",4.207,0,226.08912068,227.096397132,249.07834176,244.122946238,225.081844228,285.102973595999]
["BTM948",null,null,"ACAXLSFPDPFAKS-UHFFFAOYSA-N","InChI=1S/C14H20N2O/c1-3-16(17,4-2)11-10-14(12-15)13-8-6-5-7-9-13/h5-9,14H,3-4,10-11H2,1-2H3","CCN(=O)(CCC(c1ccccc1)C#N)CC","BTMR1100","N-Oxidation of aliphatic tertiary amine","CYP1A2;CYP2D6;CYP3A4",60329,"4-(diethylamino)-2-phenylbutyronitrile","3699-29-4","VZLDFHGDPJUSLD-UHFFFAOYSA-N","ACAXLSFPDPFAKS-UHFFFAOYSA-N","InChI=1S/C14H20N2O/c1-3-16(17,4-2)11-10-14(12-15)13-8-6-5-7-9-13/h5-9,14H,3-4,10-11H2,1-2H3","CCN(=O)(CCC(c1ccccc1)C#N)CC","ACAXLSFPDPFAKS-UHFFFAOYSA-N","InChI=1S/C14H20N2O/c1-3-16(17,4-2)11-10-14(12-15)13-8-6-5-7-9-13/h5-9,14H,3-4,10-11H2,1-2H3","CCN(=O)(CCC(c1ccccc1)C#N)CC","C14H20N2O1",1.352,0,232.15756328,233.164839732,255.14678436,250.191388838,231.150286828,291.171416196]
["BTM949",null,null,"ACBARUAPWFLILP-UHFFFAOYSA-N","InChI=1S/C16H14Cl2O2/c17-12-6-4-11(5-7-12)2-1-3-15(19)14-9-8-13(18)10-16(14)20/h4-10,20H,1-3H2","Clc1ccc(cc1)CCCC(=O)c1ccc(cc1O)Cl","BTMR1045;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2B6",110529,"4'-chloro-4-(4-chlorophenyl)butyrophenone","71463-54-2","MOICKJLUGDYOJQ-UHFFFAOYSA-N","ACBARUAPWFLILP-UHFFFAOYSA-N","InChI=1S/C16H14Cl2O2/c17-12-6-4-11(5-7-12)2-1-3-15(19)14-9-8-13(18)10-16(14)20/h4-10,20H,1-3H2","Clc1ccc(cc1)CCCC(=O)c1ccc(cc1O)Cl","ACBARUAPWFLILP-UHFFFAOYSA-N","InChI=1S/C16H14Cl2O2/c17-12-6-4-11(5-7-12)2-1-3-15(19)14-9-8-13(18)10-16(14)20/h4-10,20H,1-3H2","Clc1ccc(cc1)CCCC(=O)c1ccc(cc1O)Cl","C16H14Cl2O2",5.433,0,308.037085108,309.04436156,331.026306188,326.070910666,307.029808656,367.050938024]
["BTM950",null,null,"ACBFXYNDWIYCMV-UHFFFAOYSA-N","InChI=1S/C12H4Cl4O2/c13-4-1-2-7-9(10(4)15)8-5(14)3-6(17)11(16)12(8)18-7/h1-3,17H","Oc1cc(Cl)c2c(c1Cl)oc1c2c(Cl)c(cc1)Cl","BTMR1030;BTMR1040;BTMR1039","Aromatic hydroxylation of fused benzene ring;Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",109361,"1,2,6,9-Tetrachlorodibenzofuran","70648-18-9","IEPGLLVEBKXASE-UHFFFAOYSA-N","ACBFXYNDWIYCMV-UHFFFAOYSA-N","InChI=1S/C12H4Cl4O2/c13-4-1-2-7-9(10(4)15)8-5(14)3-6(17)11(16)12(8)18-7/h1-3,17H","Oc1cc(Cl)c2c(c1Cl)oc1c2c(Cl)c(cc1)Cl","ACBFXYNDWIYCMV-UHFFFAOYSA-N","InChI=1S/C12H4Cl4O2/c13-4-1-2-7-9(10(4)15)8-5(14)3-6(17)11(16)12(8)18-7/h1-3,17H","Oc1cc(Cl)c2c(c1Cl)oc1c2c(Cl)c(cc1)Cl","C12H4Cl4O2",5.503,0,319.896540208,320.90381666,342.885761288,337.930365766,318.889263756,378.910393124]
["BTM951",null,null,"ACBGXJKHTFJMMW-UHFFFAOYSA-N","InChI=1S/C20H10O4S2/c21-14-6-3-5-11-16-12-8-25(22)9-13(12)20-17(19(16)24-18(11)14)10-4-1-2-7-15(10)26(20)23/h1-9,21H","O=s1cc2c(c1)c1c3cccc(c3oc1c1c2s(=O)c2c1cccc2)O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",98142,"Bis[1]benzothieno[2,3-e:2',3'-g]isobenzofuran-6,8-dione","65689-56-7","SVURJEPUGAOUST-UHFFFAOYSA-N","ACBGXJKHTFJMMW-UHFFFAOYSA-N","InChI=1S/C20H10O4S2/c21-14-6-3-5-11-16-12-8-25(22)9-13(12)20-17(19(16)24-18(11)14)10-4-1-2-7-15(10)26(20)23/h1-9,21H","O=s1cc2c(c1)c1c3cccc(c3oc1c1c2s(=O)c2c1cccc2)O","ACBGXJKHTFJMMW-UHFFFAOYSA-N","InChI=1S/C20H10O4S2/c21-14-6-3-5-11-16-12-8-25(22)9-13(12)20-17(19(16)24-18(11)14)10-4-1-2-7-15(10)26(20)23/h1-9,21H","O=s1cc2c(c1)c1c3cccc(c3oc1c1c2s(=O)c2c1cccc2)O","C20H10O4S2",1.90699999999999,0,378.00205026,379.009326712,400.99127134,396.035875818,376.994773808,437.015903176]
["BTM952",null,null,"ACBILJVGFWWANV-UHFFFAOYSA-N","InChI=1S/C33H44N4O7/c1-6-19-18(5)32(43)36-26(19)12-24-16(3)21(8-10-30(39)40)27(34-24)14-28-22(9-11-31(41)42)17(4)25(35-28)13-29-23(15-38)20(7-2)33(44)37-29/h6-7,12-13,16-17,21-22,24-25,27-28,34-35,38H,1-2,8-11,14-15H2,3-5H3,(H,36,43)(H,37,44)(H,39,40)(H,41,42)","C=CC1=C(CO)C(=CC2NC(C(C2C)CCC(=O)O)CC2NC(C(C2CCC(=O)O)C)C=C2N=C(C(=C2C=C)C)O)N=C1O","BTMR0071;BTMR0054","Allylic hydroxylation;Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",94316,"Bilirubin","635-65-4","BPYKTIZUTYGOLE-UHFFFAOYSA-N","ACBILJVGFWWANV-UHFFFAOYSA-N","InChI=1S/C33H44N4O7/c1-6-19-18(5)32(43)36-26(19)12-24-16(3)21(8-10-30(39)40)27(34-24)14-28-22(9-11-31(41)42)17(4)25(35-28)13-29-23(15-38)20(7-2)33(44)37-29/h6-7,12-13,16-17,21-22,24-25,27-28,34-35,38H,1-2,8-11,14-15H2,3-5H3,(H,36,43)(H,37,44)(H,39,40)(H,41,42)","C=CC1=C(CO)C(=CC2NC(C(C2C)CCC(=O)O)CC2NC(C(C2CCC(=O)O)C)C=C2N=C(C(=C2C=C)C)O)N=C1O","ACBILJVGFWWANV-UHFFFAOYSA-N","InChI=1S/C33H44N4O7/c1-6-19-18(5)32(43)36-26(19)12-24-16(3)21(8-10-30(39)40)27(34-24)14-28-22(9-11-31(41)42)17(4)25(35-28)13-29-23(15-38)20(7-2)33(44)37-29/h6-7,12-13,16-17,21-22,24-25,27-28,34-35,38H,1-2,8-11,14-15H2,3-5H3,(H,36,43)(H,37,44)(H,39,40)(H,41,42)","C=CC1=C(CO)C(=CC2NC(C(C2C)CCC(=O)O)CC2NC(C(C2CCC(=O)O)C)C=C2N=C(C(=C2C=C)C)O)N=C1O","C33H44N4O7",2.279,0,608.320999788,609.32827624,631.310220868,626.354825346,607.313723336,667.334852704]
["BTM953",null,null,"ACBILVKJJJHWNG-UHFFFAOYSA-N","InChI=1S/C9H8O4/c1-12-7-3-2-5(6(11)4-10)8-9(7)13-8/h2-4,8-9H,1H3","COC1=CC=C(C2C1O2)C(=O)C=O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C9;CYP2C19;CYP2E1",5217,"Benzeneacetaldehyde, 4-methoxy-.alpha.-oxo-","1076-95-5","LNZBSIXPXJKKDF-UHFFFAOYSA-N","ACBILVKJJJHWNG-UHFFFAOYSA-N","InChI=1S/C9H8O4/c1-12-7-3-2-5(6(11)4-10)8-9(7)13-8/h2-4,8-9H,1H3","COC1=CC=C(C2C1O2)C(=O)C=O","ACBILVKJJJHWNG-UHFFFAOYSA-N","InChI=1S/C9H8O4/c1-12-7-3-2-5(6(11)4-10)8-9(7)13-8/h2-4,8-9H,1H3","COC1=CC=C(C2C1O2)C(=O)C=O","C9H8O4",-0.479999999999999,0,180.042258736,181.049535188,203.031479816,198.076084294,179.034982284,239.056111651999]
["BTM954",null,null,"ACBLSXZGCAJZCF-UHFFFAOYSA-N","InChI=1S/C13H17NO5/c1-13(8-15)18-7-9(19-13)6-17-12(16)10-4-2-3-5-11(10)14/h2-5,9,15H,6-8,14H2,1H3","OCC1(C)OCC(O1)COC(=O)c1ccccc1N","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2C9;CYP2C19;CYP2D6;CYP3A4",71062,"(2,2-dimethyl-1,3-dioxolan-4-yl)methyl anthranilate","4934-23-0","CPBQBOCHNODNFX-UHFFFAOYSA-N","ACBLSXZGCAJZCF-UHFFFAOYSA-N","InChI=1S/C13H17NO5/c1-13(8-15)18-7-9(19-13)6-17-12(16)10-4-2-3-5-11(10)14/h2-5,9,15H,6-8,14H2,1H3","OCC1(C)OCC(O1)COC(=O)c1ccccc1N","ACBLSXZGCAJZCF-UHFFFAOYSA-N","InChI=1S/C13H17NO5/c1-13(8-15)18-7-9(19-13)6-17-12(16)10-4-2-3-5-11(10)14/h2-5,9,15H,6-8,14H2,1H3","OCC1(C)OCC(O1)COC(=O)c1ccccc1N","C13H17N1O5",0.898999999999999,0,267.110672654,268.117949106,290.099893734,285.144498212,266.103396202,326.12452557]
["BTM955",null,null,"ACBNUSJASXTUOD-UHFFFAOYSA-N","InChI=1S/C21H24ClNO3/c1-25-19-11-14-7-9-23-10-8-21(24,15-3-5-16(22)6-4-15)13-18(23)17(14)12-20(19)26-2/h3-6,11-12,18,24H,7-10,13H2,1-2H3","COc1cc2c(cc1OC)CCN1C2CC(O)(CC1)c1ccc(cc1)Cl","BTMR0071","Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4",23470,"QUILLIFOLINE","15301-89-0","GMZAHGCTRHHQKR-UHFFFAOYSA-N","ACBNUSJASXTUOD-UHFFFAOYSA-N","InChI=1S/C21H24ClNO3/c1-25-19-11-14-7-9-23-10-8-21(24,15-3-5-16(22)6-4-15)13-18(23)17(14)12-20(19)26-2/h3-6,11-12,18,24H,7-10,13H2,1-2H3","COc1cc2c(cc1OC)CCN1C2CC(O)(CC1)c1ccc(cc1)Cl","ACBNUSJASXTUOD-UHFFFAOYSA-N","InChI=1S/C21H24ClNO3/c1-25-19-11-14-7-9-23-10-8-21(24,15-3-5-16(22)6-4-15)13-18(23)17(14)12-20(19)26-2/h3-6,11-12,18,24H,7-10,13H2,1-2H3","COc1cc2c(cc1OC)CCN1C2CC(O)(CC1)c1ccc(cc1)Cl","C21H24Cl1N1O3",3.203,0,373.144471348,374.1517478,396.133692428,391.178296906,372.137194896,432.158324264]
["BTM956",null,null,"ACBPWYQJGLZWNN-UHFFFAOYSA-N","InChI=1S/C26H22ClN3O3/c1-15-7-9-22(16(2)11-15)28-26(33)21-13-17-5-3-4-6-20(17)24(25(21)32)30-29-23-10-8-19(27)12-18(23)14-31/h3-13,24,31H,14H2,1-2H3,(H,28,33)","OCc1cc(Cl)ccc1N=NC1C(=O)C(=Cc2c1cccc2)C(=Nc1ccc(cc1C)C)O","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",112721,"2-Naphthalenecarboxamide, 4-[(4-chloro-2-methylphenyl)azo]-N-(2,4-dimethylphenyl)-3-hydroxy-","72928-10-0","WFBFTKMJFVDWLP-UHFFFAOYSA-N","ACBPWYQJGLZWNN-UHFFFAOYSA-N","InChI=1S/C26H22ClN3O3/c1-15-7-9-22(16(2)11-15)28-26(33)21-13-17-5-3-4-6-20(17)24(25(21)32)30-29-23-10-8-19(27)12-18(23)14-31/h3-13,24,31H,14H2,1-2H3,(H,28,33)","OCc1cc(Cl)ccc1N=NC1C(=O)C(=Cc2c1cccc2)C(=Nc1ccc(cc1C)C)O","ACBPWYQJGLZWNN-UHFFFAOYSA-N","InChI=1S/C26H22ClN3O3/c1-15-7-9-22(16(2)11-15)28-26(33)21-13-17-5-3-4-6-20(17)24(25(21)32)30-29-23-10-8-19(27)12-18(23)14-31/h3-13,24,31H,14H2,1-2H3,(H,28,33)","OCc1cc(Cl)ccc1N=NC1C(=O)C(=Cc2c1cccc2)C(=Nc1ccc(cc1C)C)O","C26H22Cl1N3O3",5.85399999999999,0,459.134969304,460.142245756,482.124190384,477.168794862,458.127692852,518.14882222]
["BTM957",null,null,"ACBQMVSQRFGNKQ-JKPDAUHISA-N","InChI=1S/C31H22N6O10S/c38-25-10-6-18(13-22(25)31(43)44)33-32-17-3-1-16(2-4-17)21-8-5-19(14-28(21)41)34-37-29-27(40)12-9-23(30(29)42)35-36-24-15-20(48(45,46)47)7-11-26(24)39/h1-15,38-42H,(H,43,44)(H,45,46,47)/b33-32+,36-35+,37-34+","Oc1cc(ccc1c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/N=N/c1c(O)ccc(c1O)/N=N/c1cc(ccc1O)S(=O)(=O)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C9;CYP3A4",25842,"disodium [5-[[4-[[2,6-dihydroxy-3-[(2-hydroxy-5-sulphophenyl)azo]phenyl]azo][1,1-biphenyl]-4-yl]azo]salicylato(4-)]cuprate(2-)","16071-86-6","GFYHNSHGXNCVGD-UHFFFAOYSA-N","ACBQMVSQRFGNKQ-JKPDAUHISA-N","InChI=1S/C31H22N6O10S/c38-25-10-6-18(13-22(25)31(43)44)33-32-17-3-1-16(2-4-17)21-8-5-19(14-28(21)41)34-37-29-27(40)12-9-23(30(29)42)35-36-24-15-20(48(45,46)47)7-11-26(24)39/h1-15,38-42H,(H,43,44)(H,45,46,47)/b33-32+,36-35+,37-34+","Oc1cc(ccc1c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/N=N/c1c(O)ccc(c1O)/N=N/c1cc(ccc1O)S(=O)(=O)O","ACBQMVSQRFGNKQ-UHFFFAOYSA-N","InChI=1S/C31H22N6O10S/c38-25-10-6-18(13-22(25)31(43)44)33-32-17-3-1-16(2-4-17)21-8-5-19(14-28(21)41)34-37-29-27(40)12-9-23(30(29)42)35-36-24-15-20(48(45,46)47)7-11-26(24)39/h1-15,38-42H,(H,43,44)(H,45,46,47)","Oc1cc(ccc1c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)N=Nc1c(O)ccc(c1O)N=Nc1cc(ccc1O)S(=O)(=O)O","C31H22N6O10S1",6.924,0,670.111811694,671.119088146,693.101032774,688.145637252,669.104535242,729.12566461]
["BTM958",null,null,"ACBRDUCFJQACPZ-UHFFFAOYSA-N","InChI=1S/C9H13NO3/c1-12-7-3-2-5(6(11)4-10)8-9(7)13-8/h2-3,6,8-9,11H,4,10H2,1H3","COC1=CC=C(C2C1O2)C(CN)O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C19",80566,"a-(aminomethyl)-4-methoxybenzyl alcohol","55275-61-1","LQEPONWCAMNCOY-UHFFFAOYSA-N","ACBRDUCFJQACPZ-UHFFFAOYSA-N","InChI=1S/C9H13NO3/c1-12-7-3-2-5(6(11)4-10)8-9(7)13-8/h2-3,6,8-9,11H,4,10H2,1H3","COC1=CC=C(C2C1O2)C(CN)O","ACBRDUCFJQACPZ-UHFFFAOYSA-N","InChI=1S/C9H13NO3/c1-12-7-3-2-5(6(11)4-10)8-9(7)13-8/h2-3,6,8-9,11H,4,10H2,1H3","COC1=CC=C(C2C1O2)C(CN)O","C9H13N1O3",-1.27399999999999,0,183.089543286,184.096819738,206.078764366,201.123368844,182.082266834,242.103396202]
["BTM959",null,null,"ACBROJWLAOQFFH-UHFFFAOYSA-N","InChI=1S/C25H31BrO6/c26-18(19(27)10-9-14-5-2-1-3-6-14)11-16-17-12-23(28)30-21(17)13-22(16)32-25(29)15-7-4-8-20-24(15)31-20/h4,7-8,11,14,16-17,19-22,24,27H,1-3,5-6,9-10,12-13H2","O=C1OC2C(C1)C(C(C2)OC(=O)C1=CC=CC2C1O2)C=C(C(CCC1CCCCC1)O)Br","BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",139271,"(3aR-(3aalpha,4alpha(S*),5beta,6aalpha))-4-(2-Bromo-5-cyclohexyl-3-hydroxypent-1-enyl)hexahydro-2-oxo-2H-cyclopenta(b)furan-5-yl benzoate","94157-84-3","GDOVIZMRQCTYJJ-UHFFFAOYSA-N","ACBROJWLAOQFFH-UHFFFAOYSA-N","InChI=1S/C25H31BrO6/c26-18(19(27)10-9-14-5-2-1-3-6-14)11-16-17-12-23(28)30-21(17)13-22(16)32-25(29)15-7-4-8-20-24(15)31-20/h4,7-8,11,14,16-17,19-22,24,27H,1-3,5-6,9-10,12-13H2","O=C1OC2C(C1)C(C(C2)OC(=O)C1=CC=CC2C1O2)C=C(C(CCC1CCCCC1)O)Br","ACBROJWLAOQFFH-UHFFFAOYSA-N","InChI=1S/C25H31BrO6/c26-18(19(27)10-9-14-5-2-1-3-6-14)11-16-17-12-23(28)30-21(17)13-22(16)32-25(29)15-7-4-8-20-24(15)31-20/h4,7-8,11,14,16-17,19-22,24,27H,1-3,5-6,9-10,12-13H2","O=C1OC2C(C1)C(C(C2)OC(=O)C1=CC=CC2C1O2)C=C(C(CCC1CCCCC1)O)Br","C25H31Br1O6",4.583,0,506.130401612,507.137678064,529.119622692,524.16422717,505.12312516,565.144254528]
["BTM960",null,null,"ACBSCCQHCZXMSE-UHFFFAOYSA-N","InChI=1S/C17H25NO3/c19-13-4-14-21-16-7-5-15(6-8-16)17(20)9-12-18-10-2-1-3-11-18/h5-8,19H,1-4,9-14H2","OCCCOc1ccc(cc1)C(=O)CCN1CCCCC1","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",59919,"propipocaine","3670-68-6","STHAHFPLLHRRRO-UHFFFAOYSA-N","ACBSCCQHCZXMSE-UHFFFAOYSA-N","InChI=1S/C17H25NO3/c19-13-4-14-21-16-7-5-15(6-8-16)17(20)9-12-18-10-2-1-3-11-18/h5-8,19H,1-4,9-14H2","OCCCOc1ccc(cc1)C(=O)CCN1CCCCC1","ACBSCCQHCZXMSE-UHFFFAOYSA-N","InChI=1S/C17H25NO3/c19-13-4-14-21-16-7-5-15(6-8-16)17(20)9-12-18-10-2-1-3-11-18/h5-8,19H,1-4,9-14H2","OCCCOc1ccc(cc1)C(=O)CCN1CCCCC1","C17H25N1O3",2.01,0,291.18344367,292.190720122,314.17266475,309.217269228,290.176167218,350.197296585999]
["BTM961",null,null,"ACBSHWGUQHGMDQ-UHFFFAOYSA-N","InChI=1S/C17H12N2O10S2/c20-11-2-1-7(3-9(11)17(21)22)18-19-8-4-10-13(30(23,24)25)6-12-16(29-12)15(10)14(5-8)31(26,27)28/h1-7,12,16H,(H,21,22)(H,23,24,25)(H,26,27,28)","OC(=O)C1=CC(N=Nc2cc3c(c(c2)S(=O)(=O)O)C2OC2C=C3S(=O)(=O)O)C=CC1=O","BTMR1027","Epoxidation of arene","CYP2C9;CYP3A4",124992,"5-[(4,8-disulpho-2-naphthyl)azo]salicylic acid","84455-34-5","RVAMFLVFAFMSRV-UHFFFAOYSA-N","ACBSHWGUQHGMDQ-UHFFFAOYSA-N","InChI=1S/C17H12N2O10S2/c20-11-2-1-7(3-9(11)17(21)22)18-19-8-4-10-13(30(23,24)25)6-12-16(29-12)15(10)14(5-8)31(26,27)28/h1-7,12,16H,(H,21,22)(H,23,24,25)(H,26,27,28)","OC(=O)C1=CC(N=Nc2cc3c(c(c2)S(=O)(=O)O)C2OC2C=C3S(=O)(=O)O)C=CC1=O","ACBSHWGUQHGMDQ-UHFFFAOYSA-N","InChI=1S/C17H12N2O10S2/c20-11-2-1-7(3-9(11)17(21)22)18-19-8-4-10-13(30(23,24)25)6-12-16(29-12)15(10)14(5-8)31(26,27)28/h1-7,12,16H,(H,21,22)(H,23,24,25)(H,26,27,28)","OC(=O)C1=CC(N=Nc2cc3c(c(c2)S(=O)(=O)O)C2OC2C=C3S(=O)(=O)O)C=CC1=O","C17H12N2O10S2",-0.185999999999999,0,467.993336064,469.000612516,490.982557144,486.027161622,466.986059612,527.007188979999]
["BTM962",null,null,"ACBSORQLUIQHAY-UHFFFAOYSA-N","InChI=1S/C24H40O4/c1-8-10-17(9-2)15-28-21(26)12-11-18-13-19(23(3,4)5)22(27)20(14-18)24(6,7)16-25/h13-14,17,25,27H,8-12,15-16H2,1-7H3","CCCC(COC(=O)CCc1cc(c(c(c1)C(CO)(C)C)O)C(C)(C)C)CC","BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP2C8;CYP2C9;CYP3A4",12365,"Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-","125643-61-0","PJZFNEYJOZUEGS-UHFFFAOYSA-N","ACBSORQLUIQHAY-UHFFFAOYSA-N","InChI=1S/C24H40O4/c1-8-10-17(9-2)15-28-21(26)12-11-18-13-19(23(3,4)5)22(27)20(14-18)24(6,7)16-25/h13-14,17,25,27H,8-12,15-16H2,1-7H3","CCCC(COC(=O)CCc1cc(c(c(c1)C(CO)(C)C)O)C(C)(C)C)CC","ACBSORQLUIQHAY-UHFFFAOYSA-N","InChI=1S/C24H40O4/c1-8-10-17(9-2)15-28-21(26)12-11-18-13-19(23(3,4)5)22(27)20(14-18)24(6,7)16-25/h13-14,17,25,27H,8-12,15-16H2,1-7H3","CCCC(COC(=O)CCc1cc(c(c(c1)C(CO)(C)C)O)C(C)(C)C)CC","C24H40O4",5.76499999999999,0,392.29265976,393.299936212,415.28188084,410.326485318,391.285383308,451.306512676]
["BTM963",null,null,"ACBVIBAKLSBRQR-LBYUQGKWSA-N","InChI=1S/C28H30N8O7S2/c1-13-8-17(33-35-27-23(29)14(2)9-21(25(27)31)44(38,39)40)4-6-19(13)20-7-5-18(11-16(20)12-37)34-36-28-24(30)15(3)10-22(26(28)32)45(41,42)43/h4-11,37H,12,29-32H2,1-3H3,(H,38,39,40)(H,41,42,43)/b35-33+,36-34+","OCc1cc(ccc1c1ccc(cc1C)/N=N/c1c(N)c(C)cc(c1N)S(=O)(=O)O)/N=N/c1c(N)c(C)cc(c1N)S(=O)(=O)O","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",95452,"Disodium 3,3'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[2,4-diamino-5-methylbenzenesulphonate]","6405-94-3","IFFHSGSQJHGIJB-UHFFFAOYSA-N","ACBVIBAKLSBRQR-LBYUQGKWSA-N","InChI=1S/C28H30N8O7S2/c1-13-8-17(33-35-27-23(29)14(2)9-21(25(27)31)44(38,39)40)4-6-19(13)20-7-5-18(11-16(20)12-37)34-36-28-24(30)15(3)10-22(26(28)32)45(41,42)43/h4-11,37H,12,29-32H2,1-3H3,(H,38,39,40)(H,41,42,43)/b35-33+,36-34+","OCc1cc(ccc1c1ccc(cc1C)/N=N/c1c(N)c(C)cc(c1N)S(=O)(=O)O)/N=N/c1c(N)c(C)cc(c1N)S(=O)(=O)O","ACBVIBAKLSBRQR-UHFFFAOYSA-N","InChI=1S/C28H30N8O7S2/c1-13-8-17(33-35-27-23(29)14(2)9-21(25(27)31)44(38,39)40)4-6-19(13)20-7-5-18(11-16(20)12-37)34-36-28-24(30)15(3)10-22(26(28)32)45(41,42)43/h4-11,37H,12,29-32H2,1-3H3,(H,38,39,40)(H,41,42,43)","OCc1cc(ccc1c1ccc(cc1C)N=Nc1c(N)c(C)cc(c1N)S(=O)(=O)O)N=Nc1c(N)c(C)cc(c1N)S(=O)(=O)O","C28H30N8O7S2",4.77,0,654.16788684,655.175163292,677.15710792,672.201712398,653.160610388,713.181739756]
["BTM964",null,null,"ACBVNJDSXLUREM-UHFFFAOYSA-N","InChI=1S/C37H45N3O6/c1-5-9-19-43-26-13-16-29(32(41)23-26)35-38-36(30-17-14-27(24-33(30)42)44-20-10-6-2)40-37(39-35)31-18-15-28(45-21-11-7-3)25-34(31)46-22-12-8-4/h7,13-18,23-25,41-42H,3,5-6,8-12,19-22H2,1-2,4H3","CCCCOc1cc(OCCC=C)ccc1c1nc(nc(n1)c1ccc(cc1O)OCCCC)c1ccc(cc1O)OCCCC","BTMR1190","Terminal desaturation","CYP2D6;CYP3A4",35770,"Phenol, 2,2'-[6-(2,4-dibutoxyphenyl)-1,3,5-triazine-2,4-diyl]bis[5-butoxy-","208343-47-9","DRXGKQPTFWTTJW-UHFFFAOYSA-N","ACBVNJDSXLUREM-UHFFFAOYSA-N","InChI=1S/C37H45N3O6/c1-5-9-19-43-26-13-16-29(32(41)23-26)35-38-36(30-17-14-27(24-33(30)42)44-20-10-6-2)40-37(39-35)31-18-15-28(45-21-11-7-3)25-34(31)46-22-12-8-4/h7,13-18,23-25,41-42H,3,5-6,8-12,19-22H2,1-2,4H3","CCCCOc1cc(OCCC=C)ccc1c1nc(nc(n1)c1ccc(cc1O)OCCCC)c1ccc(cc1O)OCCCC","ACBVNJDSXLUREM-UHFFFAOYSA-N","InChI=1S/C37H45N3O6/c1-5-9-19-43-26-13-16-29(32(41)23-26)35-38-36(30-17-14-27(24-33(30)42)44-20-10-6-2)40-37(39-35)31-18-15-28(45-21-11-7-3)25-34(31)46-22-12-8-4/h7,13-18,23-25,41-42H,3,5-6,8-12,19-22H2,1-2,4H3","CCCCOc1cc(OCCC=C)ccc1c1nc(nc(n1)c1ccc(cc1O)OCCCC)c1ccc(cc1O)OCCCC","C37H45N3O6",8.868,0,627.33083619,628.338112642,650.32005727,645.364661748,626.323559738,686.344689106]
["BTM965",null,null,"ACBVVXXNOQNFFP-UHFFFAOYSA-N","InChI=1S/C18H20O3/c1-17(2,13-3-7-15(19)8-4-13)11-18(12-21-18)14-5-9-16(20)10-6-14/h3-10,19-20H,11-12H2,1-2H3","Oc1ccc(cc1)C(CC1(CO1)c1ccc(cc1)O)(C)C","BTMR0109","Epoxidation of alkene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",16439,"4-methyl-2 , 4-bis ( 4-hydroxyphenyl ) pent-1-ene","13464-24-9","MZLYLGGRVAFGBY-UHFFFAOYSA-N","ACBVVXXNOQNFFP-UHFFFAOYSA-N","InChI=1S/C18H20O3/c1-17(2,13-3-7-15(19)8-4-13)11-18(12-21-18)14-5-9-16(20)10-6-14/h3-10,19-20H,11-12H2,1-2H3","Oc1ccc(cc1)C(CC1(CO1)c1ccc(cc1)O)(C)C","ACBVVXXNOQNFFP-UHFFFAOYSA-N","InChI=1S/C18H20O3/c1-17(2,13-3-7-15(19)8-4-13)11-18(12-21-18)14-5-9-16(20)10-6-14/h3-10,19-20H,11-12H2,1-2H3","Oc1ccc(cc1)C(CC1(CO1)c1ccc(cc1)O)(C)C","C18H20O3",3.64,0,284.1412445,285.148520952,307.13046558,302.175070058,283.133968048,343.155097416]
["BTM966",null,null,"ACBVZDUMINFQJP-UHFFFAOYSA-N","InChI=1S/C28H42N4O3/c33-12-5-6-16-20(11-12)28(35)19-10-8-15(25-22(19)26(16)32-31-25)14-7-9-18-21-23(29-30-24(14)21)13-3-1-2-4-17(13)27(18)34/h12-26,29-33H,1-11H2","OC1CCC2C(C1)C(=O)C1C3C2NNC3C(CC1)C1CCC2C3C1NNC3C1C(C2=O)CCCC1","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",13337,"[3,3'-Bianthra[1,9-cd]pyrazole]-6,6'(2H,2'H)-dione","129-54-4","ZNDLBTGDGBGUCL-UHFFFAOYSA-N","ACBVZDUMINFQJP-UHFFFAOYSA-N","InChI=1S/C28H42N4O3/c33-12-5-6-16-20(11-12)28(35)19-10-8-15(25-22(19)26(16)32-31-25)14-7-9-18-21-23(29-30-24(14)21)13-3-1-2-4-17(13)27(18)34/h12-26,29-33H,1-11H2","OC1CCC2C(C1)C(=O)C1C3C2NNC3C(CC1)C1CCC2C3C1NNC3C1C(C2=O)CCCC1","ACBVZDUMINFQJP-UHFFFAOYSA-N","InChI=1S/C28H42N4O3/c33-12-5-6-16-20(11-12)28(35)19-10-8-15(25-22(19)26(16)32-31-25)14-7-9-18-21-23(29-30-24(14)21)13-3-1-2-4-17(13)27(18)34/h12-26,29-33H,1-11H2","OC1CCC2C(C1)C(=O)C1C3C2NNC3C(CC1)C1CCC2C3C1NNC3C1C(C2=O)CCCC1","C28H42N4O3",2.572,0,482.325691244,483.332967696,505.314912324,500.359516802,481.318414792,541.33954416]
["BTM967",null,null,"ACCAPHDGKPMELL-UHFFFAOYSA-N","InChI=1S/C13H8Cl2O3/c14-8-4-6(5-9(15)12(8)17)11(16)7-2-1-3-10-13(7)18-10/h1-5,10,13,17H","O=C(c1cc(Cl)c(c(c1)Cl)O)C1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",56571,"3,5-Dichloro-4-hydroxybenzophenone","34183-06-7","HPTDNMHBDPOVLZ-UHFFFAOYSA-N","ACCAPHDGKPMELL-UHFFFAOYSA-N","InChI=1S/C13H8Cl2O3/c14-8-4-6(5-9(15)12(8)17)11(16)7-2-1-3-10-13(7)18-10/h1-5,10,13,17H","O=C(c1cc(Cl)c(c(c1)Cl)O)C1=CC=CC2C1O2","ACCAPHDGKPMELL-UHFFFAOYSA-N","InChI=1S/C13H8Cl2O3/c14-8-4-6(5-9(15)12(8)17)11(16)7-2-1-3-10-13(7)18-10/h1-5,10,13,17H","O=C(c1cc(Cl)c(c(c1)Cl)O)C1=CC=CC2C1O2","C13H8Cl2O3",2.695,0,281.985049536,282.992325988,304.974270616,300.018875094,280.977773084,340.998902452]
["BTM968",null,null,"ACCBETKMPKVJQW-UHFFFAOYSA-N","InChI=1S/C14H21NO6S/c1-3-11-5-4-6-12(7-8-16)14(11)15(10-21-2)13(17)9-22(18,19)20/h4-6,16H,3,7-10H2,1-2H3,(H,18,19,20)","OCCc1cccc(c1N(C(=O)CS(=O)(=O)O)COC)CC","BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",19678,"Alachlor-ESA +Acetochlor-ESA","142363-53-9","UTCJUUGCHWHUNI-UHFFFAOYSA-N","ACCBETKMPKVJQW-UHFFFAOYSA-N","InChI=1S/C14H21NO6S/c1-3-11-5-4-6-12(7-8-16)14(11)15(10-21-2)13(17)9-22(18,19)20/h4-6,16H,3,7-10H2,1-2H3,(H,18,19,20)","OCCc1cccc(c1N(C(=O)CS(=O)(=O)O)COC)CC","ACCBETKMPKVJQW-UHFFFAOYSA-N","InChI=1S/C14H21NO6S/c1-3-11-5-4-6-12(7-8-16)14(11)15(10-21-2)13(17)9-22(18,19)20/h4-6,16H,3,7-10H2,1-2H3,(H,18,19,20)","OCCc1cccc(c1N(C(=O)CS(=O)(=O)O)COC)CC","C14H21N1O6S1",-0.238,0,331.108958132,332.116234584,354.098179212,349.14278369,330.10168168,390.122811047999]
["BTM969",null,null,"ACCDBEFEFFIELV-UHFFFAOYSA-N","InChI=1S/C12H17NO/c1-13-9-11(7-8-12(13)14)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3","CN1CC(CCC1O)c1ccccc1","BTMR1070;BTMR1081","Hydroxylation of heteroalicyclic secondary carbon;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP1A2;CYP2A6;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",33360,"1-methyl-3-phenylpiperidine","19509-11-6","AVIAGAGHRPKXCE-UHFFFAOYSA-N","ACCDBEFEFFIELV-UHFFFAOYSA-N","InChI=1S/C12H17NO/c1-13-9-11(7-8-12(13)14)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3","CN1CC(CCC1O)c1ccccc1","ACCDBEFEFFIELV-UHFFFAOYSA-N","InChI=1S/C12H17NO/c1-13-9-11(7-8-12(13)14)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3","CN1CC(CCC1O)c1ccccc1","C12H17N1O1",1.77199999999999,0,191.131014174,192.138290626,214.120235254,209.164839732,190.123737722,250.14486709]
["BTM970",null,null,"ACCDHECDZFMOAQ-UHFFFAOYSA-N","InChI=1S/C7H5ClO4/c8-2-1-3(9)4(7(10)11)6-5(2)12-6/h1,5-6,9H,(H,10,11)","OC1=C(C2C(C(=C1)Cl)O2)C(=O)O","BTMR1028","Epoxidation of arene","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",73228,"4-Chlorosalicylic acid","5106-98-9","LWXFCZXRFBUOOR-UHFFFAOYSA-N","HZYHEODIAJQWFF-UHFFFAOYSA-N","InChI=1S/C7H5ClO4/c8-2-1-3(9)4(7(10)11)6-5(2)12-6/h1,4-6H,(H,10,11)","OC(=O)C1C(=O)C=C(C2C1O2)Cl","HZYHEODIAJQWFF-UHFFFAOYSA-N","InChI=1S/C7H5ClO4/c8-2-1-3(9)4(7(10)11)6-5(2)12-6/h1,4-6H,(H,10,11)","OC(=O)C1C(=O)C=C(C2C1O2)Cl","C7H5Cl1O4",-0.342999999999999,0,187.98763635,188.994912802,210.97685743,206.021461908,186.980359898,247.001489265999]
["BTM971",null,null,"ACCGIWIZCNUSEA-UHFFFAOYSA-N","InChI=1S/C29H31NO5/c1-2-3-4-5-6-7-10-17-35-20-15-13-19(14-16-20)30-27-24(32)18-23(31)25-26(27)29(34)22-12-9-8-11-21(22)28(25)33/h8-9,11-16,18,30-32H,2-7,10,17H2,1H3","CCCCCCCCCOc1ccc(cc1)Nc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",110353,"9,10-Anthracenedione, 1-hydroxy-4-[[4-(nonyloxy)phenyl]amino]-","71334-46-8","LDBLFGUVYMSWJD-UHFFFAOYSA-N","ACCGIWIZCNUSEA-UHFFFAOYSA-N","InChI=1S/C29H31NO5/c1-2-3-4-5-6-7-10-17-35-20-15-13-19(14-16-20)30-27-24(32)18-23(31)25-26(27)29(34)22-12-9-8-11-21(22)28(25)33/h8-9,11-16,18,30-32H,2-7,10,17H2,1H3","CCCCCCCCCOc1ccc(cc1)Nc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O","ACCGIWIZCNUSEA-UHFFFAOYSA-N","InChI=1S/C29H31NO5/c1-2-3-4-5-6-7-10-17-35-20-15-13-19(14-16-20)30-27-24(32)18-23(31)25-26(27)29(34)22-12-9-8-11-21(22)28(25)33/h8-9,11-16,18,30-32H,2-7,10,17H2,1H3","CCCCCCCCCOc1ccc(cc1)Nc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O","C29H31N1O5",8.04699999999999,0,473.220223102,474.227499554,496.209444182,491.25404866,472.21294665,532.234076018]
["BTM972","4,5-dichlorobenzene-1,2-diol","3428-24-8","ACCHWUWBKYGKNM-UHFFFAOYSA-N","InChI=1S/C6H4Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H","Oc1cc(Cl)c(cc1O)Cl","BTMR1041;BTMR1039","Hydroxylation of aromatic carbon para to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2E1;CYP3A4;CYP2A6;CYP2B6;CYP2C19",64082,"Sodium 3,4-dichlorophenolate","39975-26-3","WDNBURPWRNALGP-UHFFFAOYSA-N","ACCHWUWBKYGKNM-UHFFFAOYSA-N","InChI=1S/C6H4Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H","Oc1cc(Cl)c(cc1O)Cl","ACCHWUWBKYGKNM-UHFFFAOYSA-N","InChI=1S/C6H4Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H","Oc1cc(Cl)c(cc1O)Cl","C6H4Cl2O2",2.615,0,177.958834788,178.96611124,200.948055868,195.992660346,176.951558336,236.972687704]
["BTM973",null,null,"ACCICBCDIKIDAA-UHFFFAOYSA-N","InChI=1S/C9H11N3O/c10-5-1-4-8(13)9-7(11)3-2-6-12-9/h2-3,6,8,13H,1,4,11H2","N#CCCC(c1ncccc1N)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP3A4",125295,"3-aminopyridine-2-butyronitrile","84604-29-5","DYBCZGAECZNGOJ-UHFFFAOYSA-N","ACCICBCDIKIDAA-UHFFFAOYSA-N","InChI=1S/C9H11N3O/c10-5-1-4-8(13)9-7(11)3-2-6-12-9/h2-3,6,8,13H,1,4,11H2","N#CCCC(c1ncccc1N)O","ACCICBCDIKIDAA-UHFFFAOYSA-N","InChI=1S/C9H11N3O/c10-5-1-4-8(13)9-7(11)3-2-6-12-9/h2-3,6,8,13H,1,4,11H2","N#CCCC(c1ncccc1N)O","C9H11N3O1",-0.228,0,177.090212002,178.097488454,200.079433082,195.12403756,176.08293555,236.104064917999]
["BTM974",null,null,"ACCINDUGNNCHNF-UHFFFAOYSA-N","InChI=1S/C11H18ClNO3/c1-2-16-11(15)9-4-6-3-7(12)10(14)5-8(6)13-9/h6-10,13-14H,2-5H2,1H3","CCOC(=O)C1NC2C(C1)CC(C(C2)O)Cl","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",70205,"Ethyl 5-chloroindole-2-carboxylate","4792-67-0","LWKIFKYHCJAIAB-UHFFFAOYSA-N","ACCINDUGNNCHNF-UHFFFAOYSA-N","InChI=1S/C11H18ClNO3/c1-2-16-11(15)9-4-6-3-7(12)10(14)5-8(6)13-9/h6-10,13-14H,2-5H2,1H3","CCOC(=O)C1NC2C(C1)CC(C(C2)O)Cl","ACCINDUGNNCHNF-UHFFFAOYSA-N","InChI=1S/C11H18ClNO3/c1-2-16-11(15)9-4-6-3-7(12)10(14)5-8(6)13-9/h6-10,13-14H,2-5H2,1H3","CCOC(=O)C1NC2C(C1)CC(C(C2)O)Cl","C11H18Cl1N1O3",0.943,0,247.097521156,248.104797608,270.086742236,265.131346714,246.090244704,306.111374072]
["BTM975",null,null,"ACCKWPKUAIEBQB-UHFFFAOYSA-N","InChI=1S/C37H38N2O7/c1-38-12-11-23-16-31(42-4)33-17-25(23)27(38)14-22-7-10-30(41-3)32(15-22)45-24-8-5-21(6-9-24)13-28-35-26(29(40)19-39(28)2)18-34-36(37(35)46-33)44-20-43-34/h5-10,15-18,27-29,40H,11-14,19-20H2,1-4H3","COc1cc2CCN(C3c2cc1Oc1c2C(Cc4ccc(Oc5cc(C3)ccc5OC)cc4)N(C)CC(c2cc2c1OCO2)O)C","BTMR1071;BTMR0071","Hydroxylation of heteroalicyclic secondary carbon;Allylic hydroxylation","CYP1A2;CYP2D6;CYP3A4",70344,"[Name confidential or not available]","481-49-2","YVPXVXANRNDGTA-UHFFFAOYSA-N","ACCKWPKUAIEBQB-UHFFFAOYSA-N","InChI=1S/C37H38N2O7/c1-38-12-11-23-16-31(42-4)33-17-25(23)27(38)14-22-7-10-30(41-3)32(15-22)45-24-8-5-21(6-9-24)13-28-35-26(29(40)19-39(28)2)18-34-36(37(35)46-33)44-20-43-34/h5-10,15-18,27-29,40H,11-14,19-20H2,1-4H3","COc1cc2CCN(C3c2cc1Oc1c2C(Cc4ccc(Oc5cc(C3)ccc5OC)cc4)N(C)CC(c2cc2c1OCO2)O)C","ACCKWPKUAIEBQB-UHFFFAOYSA-N","InChI=1S/C37H38N2O7/c1-38-12-11-23-16-31(42-4)33-17-25(23)27(38)14-22-7-10-30(41-3)32(15-22)45-24-8-5-21(6-9-24)13-28-35-26(29(40)19-39(28)2)18-34-36(37(35)46-33)44-20-43-34/h5-10,15-18,27-29,40H,11-14,19-20H2,1-4H3","COc1cc2CCN(C3c2cc1Oc1c2C(Cc4ccc(Oc5cc(C3)ccc5OC)cc4)N(C)CC(c2cc2c1OCO2)O)C","C37H38N2O7",4.653,0,622.267901576,623.275178028,645.257122656,640.301727134,621.260625124,681.281754491999]
["BTM976",null,null,"ACCLBAQJDQWGPD-UHFFFAOYSA-N","InChI=1S/C12H22O8S/c1-8(2)6-19-11(14)9(21(16,17)18)5-10(13)20-7-12(3,4)15/h8-9,15H,5-7H2,1-4H3,(H,16,17,18)","CC(COC(=O)C(S(=O)(=O)O)CC(=O)OCC(O)(C)C)C","BTMR1075;BTMR0053","Hydroxylation of penultimate aliphatic tertiary carbon;Hydroxylation of alkyl methine","CYP3A4",12776,"DIISOBUTYL SODIUM SULFOSUCCINATE","127-39-9","NNARPPSIYMCXMB-UHFFFAOYSA-N","ACCLBAQJDQWGPD-UHFFFAOYSA-N","InChI=1S/C12H22O8S/c1-8(2)6-19-11(14)9(21(16,17)18)5-10(13)20-7-12(3,4)15/h8-9,15H,5-7H2,1-4H3,(H,16,17,18)","CC(COC(=O)C(S(=O)(=O)O)CC(=O)OCC(O)(C)C)C","ACCLBAQJDQWGPD-UHFFFAOYSA-N","InChI=1S/C12H22O8S/c1-8(2)6-19-11(14)9(21(16,17)18)5-10(13)20-7-12(3,4)15/h8-9,15H,5-7H2,1-4H3,(H,16,17,18)","CC(COC(=O)C(S(=O)(=O)O)CC(=O)OCC(O)(C)C)C","C12H22O8S1",-0.422,0,326.103538394,327.110814846,349.092759474,344.137363952,325.096261942,385.117391309999]
["BTM977",null,null,"ACCLSYBDELVLPA-UHFFFAOYSA-N","InChI=1S/C38H65NO14/c1-14-26-37(9,46)31(43)21(4)28(41)19(2)16-36(8,47-12)33(53-35-29(42)25(39(10)11)15-20(3)49-35)22(5)30(23(6)34(45)51-26)52-27-17-38(18-40,48-13)32(44)24(7)50-27/h19-27,30-31,33,35,40,43,46H,14-18H2,1-13H3","CCC1OC(=O)C(C)C(OC2OC(C)C(=O)C(C2)(OC)CO)C(C)C(OC2OC(C)CC(C2=O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",12899,"Clarithromycin met 3 -743","127140-69-6","BJHQNAONLZUUOB-UHFFFAOYSA-N","ACCLSYBDELVLPA-UHFFFAOYSA-N","InChI=1S/C38H65NO14/c1-14-26-37(9,46)31(43)21(4)28(41)19(2)16-36(8,47-12)33(53-35-29(42)25(39(10)11)15-20(3)49-35)22(5)30(23(6)34(45)51-26)52-27-17-38(18-40,48-13)32(44)24(7)50-27/h19-27,30-31,33,35,40,43,46H,14-18H2,1-13H3","CCC1OC(=O)C(C)C(OC2OC(C)C(=O)C(C2)(OC)CO)C(C)C(OC2OC(C)CC(C2=O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC","ACCLSYBDELVLPA-UHFFFAOYSA-N","InChI=1S/C38H65NO14/c1-14-26-37(9,46)31(43)21(4)28(41)19(2)16-36(8,47-12)33(53-35-29(42)25(39(10)11)15-20(3)49-35)22(5)30(23(6)34(45)51-26)52-27-17-38(18-40,48-13)32(44)24(7)50-27/h19-27,30-31,33,35,40,43,46H,14-18H2,1-13H3","CCC1OC(=O)C(C)C(OC2OC(C)C(=O)C(C2)(OC)CO)C(C)C(OC2OC(C)CC(C2=O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC","C38H65N1O14",0.895999999999999,0,759.44050577,760.447782222,782.42972685,777.474331328,758.433229318,818.454358686]
["BTM978",null,null,"ACCOVJZTHBSOEC-UHFFFAOYSA-N","InChI=1S/C26H39N2O4/c1-3-5-6-7-9-20-31-26-18-14-23(15-19-26)28(30)27-22-12-16-25(17-13-22)32-21-10-8-11-24(29)4-2/h12-19,24,29H,3-11,20-21H2,1-2H3,(H,27,30)/q+1","CCCCCCCOc1ccc(cc1)[N+](=Nc1ccc(cc1)OCCCCC(CC)O)O","BTMR1072","Hydroxylation of antepenultimate aliphatic secondary carbon","CYP1A2;CYP2E1",45656,"Diazene, bis[4-(heptyloxy)phenyl]-, 1-oxide","2635-26-9","JUKZRBBGFZSYTD-UHFFFAOYSA-N","ACCOVJZTHBSOEC-UHFFFAOYSA-N","InChI=1S/C26H39N2O4/c1-3-5-6-7-9-20-31-26-18-14-23(15-19-26)28(30)27-22-12-16-25(17-13-22)32-21-10-8-11-24(29)4-2/h12-19,24,29H,3-11,20-21H2,1-2H3,(H,27,30)/q+1","CCCCCCCOc1ccc(cc1)[N+](=Nc1ccc(cc1)OCCCCC(CC)O)O","ACCOVJZTHBSOEC-UHFFFAOYSA-N","InChI=1S/C26H39N2O4/c1-3-5-6-7-9-20-31-26-18-14-23(15-19-26)28(30)27-22-12-16-25(17-13-22)32-21-10-8-11-24(29)4-2/h12-19,24,29H,3-11,20-21H2,1-2H3,(H,27,30)/q+1","CCCCCCCOc1ccc(cc1)[N+](=Nc1ccc(cc1)OCCCCC(CC)O)O","C26H39N2O4",6.91299999999999,1,443.290982748,444.2982592,466.280203828,461.324808306,442.283706296,502.304835664]
["BTM979",null,null,"ACCOYROACNERLP-UHFFFAOYSA-N","InChI=1S/C20H31NO3S/c22-19(23-13-12-21-10-6-1-2-7-11-21)17(15-8-4-3-5-9-15)16-14-25-20-18(16)24-20/h14-15,17-18,20H,1-13H2","O=C(C(C1=CSC2C1O2)C1CCCCC1)OCCN1CCCCCC1","BTMR0131","Epoxidation of thiophene","CYP2C9;CYP2C19",19383,"cetiedil","14176-10-4","MMNICIJVQJJHHF-UHFFFAOYSA-N","ACCOYROACNERLP-UHFFFAOYSA-N","InChI=1S/C20H31NO3S/c22-19(23-13-12-21-10-6-1-2-7-11-21)17(15-8-4-3-5-9-15)16-14-25-20-18(16)24-20/h14-15,17-18,20H,1-13H2","O=C(C(C1=CSC2C1O2)C1CCCCC1)OCCN1CCCCCC1","ACCOYROACNERLP-UHFFFAOYSA-N","InChI=1S/C20H31NO3S/c22-19(23-13-12-21-10-6-1-2-7-11-21)17(15-8-4-3-5-9-15)16-14-25-20-18(16)24-20/h14-15,17-18,20H,1-13H2","O=C(C(C1=CSC2C1O2)C1CCCCC1)OCCN1CCCCCC1","C20H31N1O3S1",3.86699999999999,0,365.202464592,366.209741044,388.191685672,383.23629015,364.19518814,424.216317508]
["BTM980",null,null,"ACCPUYOAWFQYCZ-UHFFFAOYSA-N","InChI=1S/C16H20ClN5O3/c1-2-20(11-7-4-3-5-8-11)15(24)22-16(25)21(18-19-22)12-9-6-10-13(23)14(12)17/h6,9-11,23H,2-5,7-8H2,1H3","CCN(C(=O)n1nnn(c1=O)c1cccc(c1Cl)O)C1CCCCC1","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",25163,"Fentrazamide","158237-07-1","LLQPHQFNMLZJMP-UHFFFAOYSA-N","ACCPUYOAWFQYCZ-UHFFFAOYSA-N","InChI=1S/C16H20ClN5O3/c1-2-20(11-7-4-3-5-8-11)15(24)22-16(25)21(18-19-22)12-9-6-10-13(23)14(12)17/h6,9-11,23H,2-5,7-8H2,1H3","CCN(C(=O)n1nnn(c1=O)c1cccc(c1Cl)O)C1CCCCC1","ACCPUYOAWFQYCZ-UHFFFAOYSA-N","InChI=1S/C16H20ClN5O3/c1-2-20(11-7-4-3-5-8-11)15(24)22-16(25)21(18-19-22)12-9-6-10-13(23)14(12)17/h6,9-11,23H,2-5,7-8H2,1H3","CCN(C(=O)n1nnn(c1=O)c1cccc(c1Cl)O)C1CCCCC1","C16H20Cl1N5O3",2.991,0,365.12546726,366.132743712,388.11468834,383.159292818,364.118190808,424.139320175999]
["BTM981",null,null,"ACCUWRRNCAYJAT-UHFFFAOYSA-N","InChI=1S/C29H40O8/c1-25(2,3)24(34)35-14-21(33)29-22(36-26(4,5)37-29)12-17-16-11-19(31)18-10-15(30)8-9-27(18,6)23(16)20(32)13-28(17,29)7/h8-10,16-17,19-20,22-23,31-32H,11-14H2,1-7H3","O=C1C=CC2(C(=C1)C(O)CC1C2C(O)CC2(C1CC1C2(OC(O1)(C)C)C(=O)COC(=O)C(C)(C)C)C)C","BTMR0402;BTMR0071;BTMR1057","6-Hydroxylation of sterol;Allylic hydroxylation;Hydroxylation of carbon gamma to conjugated carbonyl","CYP3A4","139145;118886;118887","11beta,21-Dihydroxy-16beta,17-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione 21-pivalate;11beta,21-Dihydroxy-16alpha,17-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione 21-pivalate","94135-27-0;78806-68-5","FAPMGCFSVXGXMO-UHFFFAOYSA-N","ACCUWRRNCAYJAT-UHFFFAOYSA-N","InChI=1S/C29H40O8/c1-25(2,3)24(34)35-14-21(33)29-22(36-26(4,5)37-29)12-17-16-11-19(31)18-10-15(30)8-9-27(18,6)23(16)20(32)13-28(17,29)7/h8-10,16-17,19-20,22-23,31-32H,11-14H2,1-7H3","O=C1C=CC2(C(=C1)C(O)CC1C2C(O)CC2(C1CC1C2(OC(O1)(C)C)C(=O)COC(=O)C(C)(C)C)C)C","ACCUWRRNCAYJAT-UHFFFAOYSA-N","InChI=1S/C29H40O8/c1-25(2,3)24(34)35-14-21(33)29-22(36-26(4,5)37-29)12-17-16-11-19(31)18-10-15(30)8-9-27(18,6)23(16)20(32)13-28(17,29)7/h8-10,16-17,19-20,22-23,31-32H,11-14H2,1-7H3","O=C1C=CC2(C(=C1)C(O)CC1C2C(O)CC2(C1CC1C2(OC(O1)(C)C)C(=O)COC(=O)C(C)(C)C)C)C","C29H40O8",1.705,0,516.27231824,517.279594692,539.26153932,534.306143798,515.265041788,575.286171156]
["BTM982",null,null,"ACCVIPJFOSDDHD-UHFFFAOYSA-N","InChI=1S/C22H24N2O3/c23-22-17(8-6-12-21(22)26)13-16-7-4-5-11-20(16)24-14-18(25)15-27-19-9-2-1-3-10-19/h1-12,18,24-26H,13-15,23H2","OC(CNc1ccccc1Cc1cccc(c1N)O)COc1ccccc1","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",126149,"1-[[[(aminophenyl)methyl]phenyl]amino]-3-phenoxypropan-2-ol","84878-42-2","OGWYQTHMXLXCOH-UHFFFAOYSA-N","ACCVIPJFOSDDHD-UHFFFAOYSA-N","InChI=1S/C22H24N2O3/c23-22-17(8-6-12-21(22)26)13-16-7-4-5-11-20(16)24-14-18(25)15-27-19-9-2-1-3-10-19/h1-12,18,24-26H,13-15,23H2","OC(CNc1ccccc1Cc1cccc(c1N)O)COc1ccccc1","ACCVIPJFOSDDHD-UHFFFAOYSA-N","InChI=1S/C22H24N2O3/c23-22-17(8-6-12-21(22)26)13-16-7-4-5-11-20(16)24-14-18(25)15-27-19-9-2-1-3-10-19/h1-12,18,24-26H,13-15,23H2","OC(CNc1ccccc1Cc1cccc(c1N)O)COc1ccccc1","C22H24N2O3",3.684,0,364.178692648,365.1859691,387.167913728,382.212518206,363.171416196,423.192545563999]
["BTM983",null,null,"ACCWTJVIWBVXDV-UHFFFAOYSA-N","InChI=1S/C16H18O/c1-3-13-11-15(17)9-10-16(13)12(2)14-7-5-4-6-8-14/h4-12,17H,3H2,1-2H3","CCc1cc(O)ccc1C(c1ccccc1)C","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",57942,"Ethyl(1-phenylethyl)benzene","35254-73-0","SCKLXKXVABYWRC-UHFFFAOYSA-N","ACCWTJVIWBVXDV-UHFFFAOYSA-N","InChI=1S/C16H18O/c1-3-13-11-15(17)9-10-16(13)12(2)14-7-5-4-6-8-14/h4-12,17H,3H2,1-2H3","CCc1cc(O)ccc1C(c1ccccc1)C","ACCWTJVIWBVXDV-UHFFFAOYSA-N","InChI=1S/C16H18O/c1-3-13-11-15(17)9-10-16(13)12(2)14-7-5-4-6-8-14/h4-12,17H,3H2,1-2H3","CCc1cc(O)ccc1C(c1ccccc1)C","C16H18O1",4.908,0,226.135765196,227.143041648,249.124986276,244.169590754,225.128488744,285.149618112]
["BTM984",null,null,"ACCWYMAHWXZLQL-UHFFFAOYSA-N","InChI=1S/C11H18N2O/c12-6-2-3-8-7-13-11-9(8)4-1-5-10(11)14/h8-11,13-14H,1-5,7H2","OC1CCCC2C1NCC2CCC#N","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2D6;CYP3A4",67994,"1H-Indole-3-propiononitrile","4414-76-0","QZBSQJAILQLCJF-UHFFFAOYSA-N","ACCWYMAHWXZLQL-UHFFFAOYSA-N","InChI=1S/C11H18N2O/c12-6-2-3-8-7-13-11-9(8)4-1-5-10(11)14/h8-11,13-14H,1-5,7H2","OC1CCCC2C1NCC2CCC#N","ACCWYMAHWXZLQL-UHFFFAOYSA-N","InChI=1S/C11H18N2O/c12-6-2-3-8-7-13-11-9(8)4-1-5-10(11)14/h8-11,13-14H,1-5,7H2","OC1CCCC2C1NCC2CCC#N","C11H18N2O1",0.744999999999999,0,194.141913216,195.149189668,217.131134296,212.175738774,193.134636764,253.155766132]
["BTM985",null,null,"ACCZESYHRYORCE-CYYJNZCTSA-N","InChI=1S/C19H12Cl2N6O8S2/c20-17-23-18(21)25-19(24-17)22-8-1-2-9-7(5-8)6-12(37(32,33)34)13(15(9)28)26-27-14-11(36(29,30)31)4-3-10-16(14)35-10/h1-6,10,16,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25)/b27-26+","Clc1nc(Nc2ccc3c(c2)cc(c(c3O)/N=N/C2=C(C=CC3C2O3)S(=O)(=O)O)S(=O)(=O)O)nc(n1)Cl","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",97559,"7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulphophenyl)azo]naphthalene-2-sulphonic acid","6522-74-3","PXAHDGWGMUDBSR-UHFFFAOYSA-N","ACCZESYHRYORCE-CYYJNZCTSA-N","InChI=1S/C19H12Cl2N6O8S2/c20-17-23-18(21)25-19(24-17)22-8-1-2-9-7(5-8)6-12(37(32,33)34)13(15(9)28)26-27-14-11(36(29,30)31)4-3-10-16(14)35-10/h1-6,10,16,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25)/b27-26+","Clc1nc(Nc2ccc3c(c2)cc(c(c3O)/N=N/C2=C(C=CC3C2O3)S(=O)(=O)O)S(=O)(=O)O)nc(n1)Cl","ACCZESYHRYORCE-UHFFFAOYSA-N","InChI=1S/C19H12Cl2N6O8S2/c20-17-23-18(21)25-19(24-17)22-8-1-2-9-7(5-8)6-12(37(32,33)34)13(15(9)28)26-27-14-11(36(29,30)31)4-3-10-16(14)35-10/h1-6,10,16,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25)","Clc1nc(Nc2ccc3c(c2)cc(c(c3O)N=NC2=C(C=CC3C2O3)S(=O)(=O)O)S(=O)(=O)O)nc(n1)Cl","C19H12Cl2N6O8S2",1.033,0,585.953508284,586.960784736,608.942729364,603.987333842,584.946231832,644.967361199999]
["BTM986",null,null,"ACDAHIRXZPWVEB-UHFFFAOYSA-N","InChI=1S/C40H55N11O20/c41-40-49-31-30(34(61)50-40)46-24(33(60)48-31)15-51(16-52)18-3-1-17(2-4-18)32(59)47-23(39(70)71)8-13-28(56)44-21(37(66)67)6-11-26(54)42-19(35(62)63)5-10-25(53)43-20(36(64)65)7-12-27(55)45-22(38(68)69)9-14-29(57)58/h1-4,16,19-24,30-31,33,40,46,48-49,60H,5-15,41H2,(H,42,54)(H,43,53)(H,44,56)(H,45,55)(H,47,59)(H,50,61)(H,57,58)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)","O=CN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=NC(C(=O)O)CCC(=NC(C(=O)O)CCC(=NC(C(=O)O)CCC(=NC(C(=O)O)CCC(=O)O)O)O)O)O)CC1NC2C(NC1O)NC(N=C2O)N","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP3A4",65660,"10-formylpteroylpentaglutamate","41432-72-8","AIQOHUVZTIREKD-UHFFFAOYSA-N","ACDAHIRXZPWVEB-UHFFFAOYSA-N","InChI=1S/C40H55N11O20/c41-40-49-31-30(34(61)50-40)46-24(33(60)48-31)15-51(16-52)18-3-1-17(2-4-18)32(59)47-23(39(70)71)8-13-28(56)44-21(37(66)67)6-11-26(54)42-19(35(62)63)5-10-25(53)43-20(36(64)65)7-12-27(55)45-22(38(68)69)9-14-29(57)58/h1-4,16,19-24,30-31,33,40,46,48-49,60H,5-15,41H2,(H,42,54)(H,43,53)(H,44,56)(H,45,55)(H,47,59)(H,50,61)(H,57,58)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)","O=CN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=NC(C(=O)O)CCC(=NC(C(=O)O)CCC(=NC(C(=O)O)CCC(=NC(C(=O)O)CCC(=O)O)O)O)O)O)CC1NC2C(NC1O)NC(N=C2O)N","ACDAHIRXZPWVEB-UHFFFAOYSA-N","InChI=1S/C40H55N11O20/c41-40-49-31-30(34(61)50-40)46-24(33(60)48-31)15-51(16-52)18-3-1-17(2-4-18)32(59)47-23(39(70)71)8-13-28(56)44-21(37(66)67)6-11-26(54)42-19(35(62)63)5-10-25(53)43-20(36(64)65)7-12-27(55)45-22(38(68)69)9-14-29(57)58/h1-4,16,19-24,30-31,33,40,46,48-49,60H,5-15,41H2,(H,42,54)(H,43,53)(H,44,56)(H,45,55)(H,47,59)(H,50,61)(H,57,58)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)","O=CN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=NC(C(=O)O)CCC(=NC(C(=O)O)CCC(=NC(C(=O)O)CCC(=NC(C(=O)O)CCC(=O)O)O)O)O)O)CC1NC2C(NC1O)NC(N=C2O)N","C40H55N11O20",-6.53399999999999,0,1009.36248327,1010.369759722,1032.35170435,1027.396308828,1008.355206818,1068.376336186]
["BTM987","(3-methylpyridin-2-yl)methanol",null,"ACDAPUOXXWLLSC-UHFFFAOYSA-N","InChI=1S/C7H9NO/c1-6-3-2-4-8-7(6)5-9/h2-4,9H,5H2,1H3","OCc1ncccc1C","BTMR1058","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring","CYP1A2;CYP2A6;CYP2B6;CYP2C19;CYP2D6;CYP2E1;CYP3A4",85083,"2,3-Dimethylpyridine","583-61-9","HPYNZHMRTTWQTB-UHFFFAOYSA-N","ACDAPUOXXWLLSC-UHFFFAOYSA-N","InChI=1S/C7H9NO/c1-6-3-2-4-8-7(6)5-9/h2-4,9H,5H2,1H3","OCc1ncccc1C","ACDAPUOXXWLLSC-UHFFFAOYSA-N","InChI=1S/C7H9NO/c1-6-3-2-4-8-7(6)5-9/h2-4,9H,5H2,1H3","OCc1ncccc1C","C7H9N1O1",0.274,0,123.068413918,124.07569037,146.057634998,141.102239476,122.061137466,182.082266834]
["BTM988",null,null,"ACDBQLSSIVJCML-UHFFFAOYSA-N","InChI=1S/C9H9N3O2/c13-7-3-6-12-9(14)11-5-2-1-4-8(11)10-12/h1-2,4-5,7H,3,6H2","O=CCCn1nc2n(c1=O)cccc2","BTMR1144","N-Dealkylation of alicyclic tertiary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C19;CYP2D6;CYP3A4",33789,"Trazodone","19794-93-5","PHLBKPHSAVXXEF-UHFFFAOYSA-N","ACDBQLSSIVJCML-UHFFFAOYSA-N","InChI=1S/C9H9N3O2/c13-7-3-6-12-9(14)11-5-2-1-4-8(11)10-12/h1-2,4-5,7H,3,6H2","O=CCCn1nc2n(c1=O)cccc2","ACDBQLSSIVJCML-UHFFFAOYSA-N","InChI=1S/C9H9N3O2/c13-7-3-6-12-9(14)11-5-2-1-4-8(11)10-12/h1-2,4-5,7H,3,6H2","O=CCCn1nc2n(c1=O)cccc2","C9H9N3O2",1.13,0,191.069476558,192.07675301,214.058697638,209.103302116,190.062200106,250.083329473999]
["BTM989",null,null,"ACDDGOXHLXIPNS-UHFFFAOYSA-N","InChI=1S/C6H15O3PS2/c1-4-8-10(11,12)9-6(3)5(2)7/h5-7H,4H2,1-3H3,(H,11,12)","CCOP(=S)(OC(C(O)C)C)S","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2B6;CYP3A4",105757,"O-sec-butyl O-ethyl hydrogen dithiophosphate","68715-90-2","UPJRTKXAGROJTG-UHFFFAOYSA-N","ACDDGOXHLXIPNS-UHFFFAOYSA-N","InChI=1S/C6H15O3PS2/c1-4-8-10(11,12)9-6(3)5(2)7/h5-7H,4H2,1-3H3,(H,11,12)","CCOP(=S)(OC(C(O)C)C)S","ACDDGOXHLXIPNS-UHFFFAOYSA-N","InChI=1S/C6H15O3PS2/c1-4-8-10(11,12)9-6(3)5(2)7/h5-7H,4H2,1-3H3,(H,11,12)","CCOP(=S)(OC(C(O)C)C)S","C6H15O3P1S2",2.262,0,230.02002228999999,231.027298742,253.00924337,248.053847848,229.012745838,289.033875205999]
["BTM990",null,null,"ACDDWUQNAJQPTD-UHFFFAOYSA-N","InChI=1S/C15H22O/c1-3-4-5-12-7-6-11(2)15-10-13(16)8-9-14(12)15/h8-12,16H,3-7H2,1-2H3","CCCCC1CCC(c2c1ccc(c2)O)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP2E1;CYP3A4",128663,"1-butyl-1,2,3,4-tetrahydro-4-methylnaphthalene","85721-23-9","ZAPFTEJQJIGRNN-UHFFFAOYSA-N","ACDDWUQNAJQPTD-UHFFFAOYSA-N","InChI=1S/C15H22O/c1-3-4-5-12-7-6-11(2)15-10-13(16)8-9-14(12)15/h8-12,16H,3-7H2,1-2H3","CCCCC1CCC(c2c1ccc(c2)O)C","ACDDWUQNAJQPTD-UHFFFAOYSA-N","InChI=1S/C15H22O/c1-3-4-5-12-7-6-11(2)15-10-13(16)8-9-14(12)15/h8-12,16H,3-7H2,1-2H3","CCCCC1CCC(c2c1ccc(c2)O)C","C15H22O1",5.793,0,218.167065324,219.174341776,241.156286404,236.200890882,217.159788872,277.18091824]
["BTM991",null,null,"ACDKZWOETQQFNO-UHFFFAOYSA-N","InChI=1S/C18H33NO5/c20-11-9-7-5-3-1-2-4-6-8-10-17(21)24-14-18-12-22-15-19(18)16-23-13-18/h20H,1-16H2","OCCCCCCCCCCCC(=O)OCC12COCN2COC1","BTMR1061","Hydroxylation of terminal methyl","CYP3A4",58394,"1H,3H,5H-oxazolo[3,4-c]oxazol-7a(7H)-ylmethyl laurate","35576-05-7","QRHOVIGWDUTIHK-UHFFFAOYSA-N","ACDKZWOETQQFNO-UHFFFAOYSA-N","InChI=1S/C18H33NO5/c20-11-9-7-5-3-1-2-4-6-8-10-17(21)24-14-18-12-22-15-19(18)16-23-13-18/h20H,1-16H2","OCCCCCCCCCCCC(=O)OCC12COCN2COC1","ACDKZWOETQQFNO-UHFFFAOYSA-N","InChI=1S/C18H33NO5/c20-11-9-7-5-3-1-2-4-6-8-10-17(21)24-14-18-12-22-15-19(18)16-23-13-18/h20H,1-16H2","OCCCCCCCCCCCC(=O)OCC12COCN2COC1","C18H33N1O5",3.20799999999999,0,343.235873166,344.243149618,366.225094246,361.269698724,342.228596714,402.249726081999]
["BTM992",null,null,"ACDLXFKKNHIRFP-UHFFFAOYSA-N","InChI=1S/C10H13NO3/c1-13-10(12)7(11)5-6-3-2-4-8-9(6)14-8/h2-4,7-9H,5,11H2,1H3","COC(=O)C(CC1=CC=CC2C1O2)N","BTMR1028","Epoxidation of arene","CYP1A2","44616;115406;22652","Methyl 3-phenyl-L-alaninate;Methyl L-phenylalaninate hydrochloride;Methyl 3-phenyl-DL-alaninate","2577-90-4;7524-50-7;15028-44-1","VSDUZFOSJDMAFZ-UHFFFAOYSA-N","ACDLXFKKNHIRFP-UHFFFAOYSA-N","InChI=1S/C10H13NO3/c1-13-10(12)7(11)5-6-3-2-4-8-9(6)14-8/h2-4,7-9H,5,11H2,1H3","COC(=O)C(CC1=CC=CC2C1O2)N","ACDLXFKKNHIRFP-UHFFFAOYSA-N","InChI=1S/C10H13NO3/c1-13-10(12)7(11)5-6-3-2-4-8-9(6)14-8/h2-4,7-9H,5,11H2,1H3","COC(=O)C(CC1=CC=CC2C1O2)N","C10H13N1O3",-0.611,0,195.089543286,196.096819738,218.078764366,213.123368844,194.082266834,254.103396202]
["BTM993",null,null,"ACDLYXOYFKCZAE-XQQUEIPISA-N","InChI=1S/C36H28N4O5/c1-21-17-31(32(45-2)20-30(21)38-35(43)22-9-4-3-5-10-22)39-40-33-27-13-7-6-11-24(27)19-28(34(33)42)36(44)37-29-14-8-12-23-18-25(41)15-16-26(23)29/h3-20,33,41H,1-2H3,(H,37,44)(H,38,43)/b40-39+","COc1cc(N=C(c2ccccc2)O)c(cc1/N=N/C1C(=O)C(=Cc2c1cccc2)C(=Nc1cccc2c1ccc(c2)O)O)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2D6;CYP3A4",122866,"4-[[4-(benzoylamino)-2-methoxy-5-methylphenyl]azo]-3-hydroxy-N-1-naphthylnaphthalene-2-carboxamide","83399-83-1","QZWALKBLQYALQX-UHFFFAOYSA-N","ACDLYXOYFKCZAE-XQQUEIPISA-N","InChI=1S/C36H28N4O5/c1-21-17-31(32(45-2)20-30(21)38-35(43)22-9-4-3-5-10-22)39-40-33-27-13-7-6-11-24(27)19-28(34(33)42)36(44)37-29-14-8-12-23-18-25(41)15-16-26(23)29/h3-20,33,41H,1-2H3,(H,37,44)(H,38,43)/b40-39+","COc1cc(N=C(c2ccccc2)O)c(cc1/N=N/C1C(=O)C(=Cc2c1cccc2)C(=Nc1cccc2c1ccc(c2)O)O)C","ACDLYXOYFKCZAE-UHFFFAOYSA-N","InChI=1S/C36H28N4O5/c1-21-17-31(32(45-2)20-30(21)38-35(43)22-9-4-3-5-10-22)39-40-33-27-13-7-6-11-24(27)19-28(34(33)42)36(44)37-29-14-8-12-23-18-25(41)15-16-26(23)29/h3-20,33,41H,1-2H3,(H,37,44)(H,38,43)","COc1cc(N=C(c2ccccc2)O)c(cc1N=NC1C(=O)C(=Cc2c1cccc2)C(=Nc1cccc2c1ccc(c2)O)O)C","C36H28N4O5",7.65399999999999,0,596.205970036,597.213246488,619.195191116,614.239795594,595.198693584,655.219822952]
["BTM994",null,null,"ACDOHABZORQWPU-UHFFFAOYSA-N","InChI=1S/C21H14O2/c22-16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)21(20)23/h1-13,22H","Oc1ccc(cc1)C1=C(c2ccccc2)c2c(C1=O)cccc2","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19;CYP2E1",30369,"2,3-diphenyl-1H-inden-1-one","1801-42-9","POVRXYLNLVVNGW-UHFFFAOYSA-N","ACDOHABZORQWPU-UHFFFAOYSA-N","InChI=1S/C21H14O2/c22-16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)21(20)23/h1-13,22H","Oc1ccc(cc1)C1=C(c2ccccc2)c2c(C1=O)cccc2","ACDOHABZORQWPU-UHFFFAOYSA-N","InChI=1S/C21H14O2/c22-16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)21(20)23/h1-13,22H","Oc1ccc(cc1)C1=C(c2ccccc2)c2c(C1=O)cccc2","C21H14O2",5.13599999999999,0,298.099379688,299.10665614,321.088600768,316.133205246,297.092103236,357.113232604]
["BTM995",null,null,"ACDPRUTUBXKXSP-CYYJNZCTSA-N","InChI=1S/C24H18N4O7S3/c29-13-14-4-1-2-6-18(14)25-21-11-10-19(16-5-3-7-22(23(16)21)38(33,34)35)26-27-24-17-12-15(37(30,31)32)8-9-20(17)28-36-24/h1-12,25,29H,13H2,(H,30,31,32)(H,33,34,35)/b27-26+","OCc1ccccc1Nc1ccc(c2c1c(ccc2)S(=O)(=O)O)/N=N/c1snc2c1cc(cc2)S(=O)(=O)O","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",127470,"Sodium 3-[[4-[(o-tolyl)amino]-5-sulpho-1-naphthyl]azo]-2,1-benzisothiazole-5-sulphonate","85223-33-2","NNBGMAMIGBLSNB-UHFFFAOYSA-N","ACDPRUTUBXKXSP-CYYJNZCTSA-N","InChI=1S/C24H18N4O7S3/c29-13-14-4-1-2-6-18(14)25-21-11-10-19(16-5-3-7-22(23(16)21)38(33,34)35)26-27-24-17-12-15(37(30,31)32)8-9-20(17)28-36-24/h1-12,25,29H,13H2,(H,30,31,32)(H,33,34,35)/b27-26+","OCc1ccccc1Nc1ccc(c2c1c(ccc2)S(=O)(=O)O)/N=N/c1snc2c1cc(cc2)S(=O)(=O)O","ACDPRUTUBXKXSP-UHFFFAOYSA-N","InChI=1S/C24H18N4O7S3/c29-13-14-4-1-2-6-18(14)25-21-11-10-19(16-5-3-7-22(23(16)21)38(33,34)35)26-27-24-17-12-15(37(30,31)32)8-9-20(17)28-36-24/h1-12,25,29H,13H2,(H,30,31,32)(H,33,34,35)","OCc1ccccc1Nc1ccc(c2c1c(ccc2)S(=O)(=O)O)N=Nc1snc2c1cc(cc2)S(=O)(=O)O","C24H18N4O7S3",4.06499999999999,0,570.033761146,571.041037598,593.022982226,588.067586704,569.026484694,629.047614062]
["BTM996",null,null,"ACDPZGUSVDKSFO-ZQHSETAFSA-N","InChI=1S/C26H23N3O6/c1-32-16-7-5-15(6-8-16)28-29-23-22-14(4-10-21-25(22)35-21)12-18(24(23)30)26(31)27-19-13-17(33-2)9-11-20(19)34-3/h4-13,21,25,30H,1-3H3,(H,27,31)/b29-28+","COc1ccc(cc1)/N=N/c1c(O)c(cc2c1C1OC1C=C2)C(=Nc1cc(OC)ccc1OC)O","BTMR1027","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",89416,"2-Naphthalenecarboxamide, N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)azo]-","61050-17-7","SHSVLNIISPYNHX-UHFFFAOYSA-N","ACDPZGUSVDKSFO-ZQHSETAFSA-N","InChI=1S/C26H23N3O6/c1-32-16-7-5-15(6-8-16)28-29-23-22-14(4-10-21-25(22)35-21)12-18(24(23)30)26(31)27-19-13-17(33-2)9-11-20(19)34-3/h4-13,21,25,30H,1-3H3,(H,27,31)/b29-28+","COc1ccc(cc1)/N=N/c1c(O)c(cc2c1C1OC1C=C2)C(=Nc1cc(OC)ccc1OC)O","ACDPZGUSVDKSFO-UHFFFAOYSA-N","InChI=1S/C26H23N3O6/c1-32-16-7-5-15(6-8-16)28-29-23-22-14(4-10-21-25(22)35-21)12-18(24(23)30)26(31)27-19-13-17(33-2)9-11-20(19)34-3/h4-13,21,25,30H,1-3H3,(H,27,31)","COc1ccc(cc1)N=Nc1c(O)c(cc2c1C1OC1C=C2)C(=Nc1cc(OC)ccc1OC)O","C26H23N3O6",5.175,0,473.158685486,474.165961938,496.147906566,491.192511044,472.151409034,532.172538402]
["BTM997",null,null,"ACDRBKDYIWJJFK-HMVPAGMVSA-N","InChI=1S/C45H32N10O22S6/c56-41-29-9-3-24(15-21(29)17-37(82(71,72)73)39(41)54-51-31-11-5-26(19-35(31)80(65,66)67)49-48-23-1-7-28(8-2-23)78(59,60)61)46-45(58)47-25-4-10-30-22(16-25)18-38(83(74,75)76)40(42(30)57)55-52-32-12-6-27(20-36(32)81(68,69)70)50-53-33-13-14-34(79(62,63)64)44-43(33)77-44/h1-20,43-44,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b49-48+,53-50+,54-51+,55-52+","O=C(Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1S(=O)(=O)O)/N=N/C1=CC=C(C2C1O2)S(=O)(=O)O)S(=O)(=O)O","BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",45174,"hexasodium 7,7-(carbonyldiimino)bis[4-hydroxy-3-[[2-sulphonato-4-[(4-sulphonatophenyl)azo]phenyl]azo]naphthalene-2-sulphonate]","2610-10-08","IUNAENBIEJRAKZ-UHFFFAOYSA-N","ACDRBKDYIWJJFK-HMVPAGMVSA-N","InChI=1S/C45H32N10O22S6/c56-41-29-9-3-24(15-21(29)17-37(82(71,72)73)39(41)54-51-31-11-5-26(19-35(31)80(65,66)67)49-48-23-1-7-28(8-2-23)78(59,60)61)46-45(58)47-25-4-10-30-22(16-25)18-38(83(74,75)76)40(42(30)57)55-52-32-12-6-27(20-36(32)81(68,69)70)50-53-33-13-14-34(79(62,63)64)44-43(33)77-44/h1-20,43-44,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b49-48+,53-50+,54-51+,55-52+","O=C(Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1S(=O)(=O)O)/N=N/C1=CC=C(C2C1O2)S(=O)(=O)O)S(=O)(=O)O","ACDRBKDYIWJJFK-UHFFFAOYSA-N","InChI=1S/C45H32N10O22S6/c56-41-29-9-3-24(15-21(29)17-37(82(71,72)73)39(41)54-51-31-11-5-26(19-35(31)80(65,66)67)49-48-23-1-7-28(8-2-23)78(59,60)61)46-45(58)47-25-4-10-30-22(16-25)18-38(83(74,75)76)40(42(30)57)55-52-32-12-6-27(20-36(32)81(68,69)70)50-53-33-13-14-34(79(62,63)64)44-43(33)77-44/h1-20,43-44,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)","O=C(Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1S(=O)(=O)O)N=NC1=CC=C(C2C1O2)S(=O)(=O)O)S(=O)(=O)O","C45H32N10O22S6",2.514,0,1256.001687144,1257.008963596,1278.990908224,1274.035512702,1254.994410692,1315.01554006]
["BTM998",null,null,"ACDRLEAUQLEBDK-UHFFFAOYSA-N","InChI=1S/C30H32ClF3N2O3/c1-35(2)27(38)29(21-9-5-3-6-10-21,22-11-7-4-8-12-22)20-26(37)36-17-15-28(39,16-18-36)23-13-14-25(31)24(19-23)30(32,33)34/h3-14,19,26,37,39H,15-18,20H2,1-2H3","OC(N1CCC(CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl)CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2B6;CYP2C19;CYP2D6",76799,"FLUPERAMIDE","53179-10-5","WPYGCZCMGMVGNO-UHFFFAOYSA-N","ACDRLEAUQLEBDK-UHFFFAOYSA-N","InChI=1S/C30H32ClF3N2O3/c1-35(2)27(38)29(21-9-5-3-6-10-21,22-11-7-4-8-12-22)20-26(37)36-17-15-28(39,16-18-36)23-13-14-25(31)24(19-23)30(32,33)34/h3-14,19,26,37,39H,15-18,20H2,1-2H3","OC(N1CCC(CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl)CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1","ACDRLEAUQLEBDK-UHFFFAOYSA-N","InChI=1S/C30H32ClF3N2O3/c1-35(2)27(38)29(21-9-5-3-6-10-21,22-11-7-4-8-12-22)20-26(37)36-17-15-28(39,16-18-36)23-13-14-25(31)24(19-23)30(32,33)34/h3-14,19,26,37,39H,15-18,20H2,1-2H3","OC(N1CCC(CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl)CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1","C30H32Cl1F3N2O3",5.85499999999999,0,560.205355214,561.212631666,583.194576294,578.239180772,559.198078762,619.21920813]
["BTM999",null,null,"ACDRZDFBJCAEMU-BYYHNAKLSA-N","InChI=1S/C24H18ClN3O3/c1-14-6-2-3-10-19(14)26-24(31)18-12-15-7-4-11-20(29)21(15)22(23(18)30)28-27-17-9-5-8-16(25)13-17/h2-13,22,29H,1H3,(H,26,31)/b28-27+","Clc1cccc(c1)/N=N/C1C(=O)C(=Cc2c1c(O)ccc2)C(=Nc1ccccc1C)O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",37374,"2-Naphthalenecarboxamide, 4-[(3-chlorophenyl)azo]-3-hydroxy-N-(2-methylphenyl)-","21889-25-8","SIUJWUVZFRARLX-UHFFFAOYSA-N","ACDRZDFBJCAEMU-BYYHNAKLSA-N","InChI=1S/C24H18ClN3O3/c1-14-6-2-3-10-19(14)26-24(31)18-12-15-7-4-11-20(29)21(15)22(23(18)30)28-27-17-9-5-8-16(25)13-17/h2-13,22,29H,1H3,(H,26,31)/b28-27+","Clc1cccc(c1)/N=N/C1C(=O)C(=Cc2c1c(O)ccc2)C(=Nc1ccccc1C)O","ACDRZDFBJCAEMU-UHFFFAOYSA-N","InChI=1S/C24H18ClN3O3/c1-14-6-2-3-10-19(14)26-24(31)18-12-15-7-4-11-20(29)21(15)22(23(18)30)28-27-17-9-5-8-16(25)13-17/h2-13,22,29H,1H3,(H,26,31)","Clc1cccc(c1)N=NC1C(=O)C(=Cc2c1c(O)ccc2)C(=Nc1ccccc1C)O","C24H18Cl1N3O3",5.82199999999999,0,431.103669176,432.110945628,454.092890256,449.137494734,430.096392724,490.117522092]
["BTM1000",null,null,"ACDUTRGCYDFUKZ-UHFFFAOYSA-N","InChI=1S/C9H11N3O/c10-6-2-1-4-8-9(12-13)5-3-7-11-8/h3,5,7,12-13H,1-2,4H2","N#CCCCc1ncccc1NO","BTMR0042","N-Hydroxylation of primary arylamine","CYP1A2;CYP2A6;CYP2C19;CYP3A4",125295,"3-aminopyridine-2-butyronitrile","84604-29-5","DYBCZGAECZNGOJ-UHFFFAOYSA-N","ACDUTRGCYDFUKZ-UHFFFAOYSA-N","InChI=1S/C9H11N3O/c10-6-2-1-4-8-9(12-13)5-3-7-11-8/h3,5,7,12-13H,1-2,4H2","N#CCCCc1ncccc1NO","ACDUTRGCYDFUKZ-UHFFFAOYSA-N","InChI=1S/C9H11N3O/c10-6-2-1-4-8-9(12-13)5-3-7-11-8/h3,5,7,12-13H,1-2,4H2","N#CCCCc1ncccc1NO","C9H11N3O1",0.238,0,177.090212002,178.097488454,200.079433082,195.12403756,176.08293555,236.104064917999]
["BTM1001",null,null,"ACDVYDNNNBBULH-UHFFFAOYSA-N","InChI=1S/C29H41N3O5S/c1-6-19(2)26(34)24(36-4)18-25(33)32-15-10-13-23(32)27(37-5)20(3)28(35)31-22(29-30-14-16-38-29)17-21-11-8-7-9-12-21/h7-9,11-12,14,16,19-20,22-24,27H,6,10,13,15,17-18H2,1-5H3,(H,31,35)","COC(C1CCCN1C(=O)CC(C(=O)C(CC)C)OC)C(C(=NC(c1nccs1)Cc1ccccc1)O)C","BTMR1139;BTMR1245","N-Dealkylation of tertiary carboxamide","CYP2C9;CYP3A4",6205,"Dolastatin 10","110417-88-4","OFDNQWIFNXBECV-UHFFFAOYSA-N","ACDVYDNNNBBULH-UHFFFAOYSA-N","InChI=1S/C29H41N3O5S/c1-6-19(2)26(34)24(36-4)18-25(33)32-15-10-13-23(32)27(37-5)20(3)28(35)31-22(29-30-14-16-38-29)17-21-11-8-7-9-12-21/h7-9,11-12,14,16,19-20,22-24,27H,6,10,13,15,17-18H2,1-5H3,(H,31,35)","COC(C1CCCN1C(=O)CC(C(=O)C(CC)C)OC)C(C(=NC(c1nccs1)Cc1ccccc1)O)C","ACDVYDNNNBBULH-UHFFFAOYSA-N","InChI=1S/C29H41N3O5S/c1-6-19(2)26(34)24(36-4)18-25(33)32-15-10-13-23(32)27(37-5)20(3)28(35)31-22(29-30-14-16-38-29)17-21-11-8-7-9-12-21/h7-9,11-12,14,16,19-20,22-24,27H,6,10,13,15,17-18H2,1-5H3,(H,31,35)","COC(C1CCCN1C(=O)CC(C(=O)C(CC)C)OC)C(C(=NC(c1nccs1)Cc1ccccc1)O)C","C29H41N3O5S1",2.436,0,543.276692172,544.283968624,566.265913252,561.31051773,542.26941572,602.290545088]
["BTM1002",null,null,"ACDWUXBEEILJEI-UHFFFAOYSA-N","InChI=1S/C25H24N2O/c28-25(22-13-7-9-18-8-1-2-11-20(18)22)23-17-27(16-19-10-5-6-15-26-19)24-14-4-3-12-21(23)24/h1-4,7-9,11-14,17,19,26H,5-6,10,15-16H2","O=C(c1cccc2c1cccc2)c1cn(c2c1cccc2)CC1CCCCN1","BTMR1144","N-Dealkylation of alicyclic tertiary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",17711,"{1-[(1-Methylpiperidin-2-yl)methyl]-1H-indol-3-yl}(naphthalen-1-yl)methanone","137642-54-7","URKVBEKZCMUTQC-UHFFFAOYSA-N","ACDWUXBEEILJEI-UHFFFAOYSA-N","InChI=1S/C25H24N2O/c28-25(22-13-7-9-18-8-1-2-11-20(18)22)23-17-27(16-19-10-5-6-15-26-19)24-14-4-3-12-21(23)24/h1-4,7-9,11-14,17,19,26H,5-6,10,15-16H2","O=C(c1cccc2c1cccc2)c1cn(c2c1cccc2)CC1CCCCN1","ACDWUXBEEILJEI-UHFFFAOYSA-N","InChI=1S/C25H24N2O/c28-25(22-13-7-9-18-8-1-2-11-20(18)22)23-17-27(16-19-10-5-6-15-26-19)24-14-4-3-12-21(23)24/h1-4,7-9,11-14,17,19,26H,5-6,10,15-16H2","O=C(c1cccc2c1cccc2)c1cn(c2c1cccc2)CC1CCCCN1","C25H24N2O1",5.73199999999999,0,368.188863408,369.19613986,391.178084488,386.222688966,367.181586956,427.202716323999]
["BTM1003",null,null,"ACDWZCIYQRSEBK-UHFFFAOYSA-N","InChI=1S/C7H4Cl2O5S/c8-6-4(10)1-3(7(11)12)2-5(6)15(9,13)14/h1-2,10H,(H,11,12)","OC(=O)c1cc(O)c(c(c1)S(=O)(=O)Cl)Cl","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",42771,"4-Chloro-3-(chlorosulphonyl)benzoic acid","2494-79-3","LYBQQYNSZYSUMT-UHFFFAOYSA-N","ACDWZCIYQRSEBK-UHFFFAOYSA-N","InChI=1S/C7H4Cl2O5S/c8-6-4(10)1-3(7(11)12)2-5(6)15(9,13)14/h1-2,10H,(H,11,12)","OC(=O)c1cc(O)c(c(c1)S(=O)(=O)Cl)Cl","ACDWZCIYQRSEBK-UHFFFAOYSA-N","InChI=1S/C7H4Cl2O5S/c8-6-4(10)1-3(7(11)12)2-5(6)15(9,13)14/h1-2,10H,(H,11,12)","OC(=O)c1cc(O)c(c(c1)S(=O)(=O)Cl)Cl","C7H4Cl2O5S1",1.358,0,269.915649378,270.92292583,292.904870458,287.949474936,268.908372926,328.929502294]
["BTM1004",null,null,"ACDXYEIJDGBYNP-UHFFFAOYSA-N","InChI=1S/C23H27ClN2O3/c24-18-5-6-23-22(13-18)21(20-4-2-1-3-17(20)16-29-23)14-19(28)15-26-9-7-25(8-10-26)11-12-27/h1-6,13-14,19,27-28H,7-12,15-16H2","OCCN1CCN(CC1)CC(C=C1c2cc(Cl)ccc2OCc2c1cccc2)O","BTMR1091;BTMR0071","Allylic hydroxylation","CYP1A2;CYP2C9;CYP2C19;CYP2B6;CYP2D6;CYP3A4",18761,"PINOXEPIN","14008-66-3","RAAHIUIRJUOMAU-UHFFFAOYSA-N","ACDXYEIJDGBYNP-UHFFFAOYSA-N","InChI=1S/C23H27ClN2O3/c24-18-5-6-23-22(13-18)21(20-4-2-1-3-17(20)16-29-23)14-19(28)15-26-9-7-25(8-10-26)11-12-27/h1-6,13-14,19,27-28H,7-12,15-16H2","OCCN1CCN(CC1)CC(C=C1c2cc(Cl)ccc2OCc2c1cccc2)O","ACDXYEIJDGBYNP-UHFFFAOYSA-N","InChI=1S/C23H27ClN2O3/c24-18-5-6-23-22(13-18)21(20-4-2-1-3-17(20)16-29-23)14-19(28)15-26-9-7-25(8-10-26)11-12-27/h1-6,13-14,19,27-28H,7-12,15-16H2","OCCN1CCN(CC1)CC(C=C1c2cc(Cl)ccc2OCc2c1cccc2)O","C23H27Cl1N2O3",2.786,0,414.171020454,415.178296906,437.160241534,432.204846012,413.163744002,473.184873369999]
["BTM1005",null,null,"ACDYLFFCALHIHD-VHEBQXMUSA-N","InChI=1S/C16H15N5O5S/c1-9-14(16(24)21(20-9)10-5-3-2-4-6-10)19-18-12-7-11(27(17,25)26)8-13(22)15(12)23/h2-8,12,14,22H,1H3,(H2,17,25,26)/b19-18+","CC1=NN(C(=O)C1/N=N/C1C=C(C=C(C1=O)O)S(=O)(=O)N)c1ccccc1","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP1A2;CYP3A4",75817,"3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-4-hydroxybenzenesulphonamide","5264-47-1","JUPBKSDWLMTIIW-UHFFFAOYSA-N","HHAVWTWTYFKHDH-VHEBQXMUSA-N","InChI=1S/C16H15N5O5S/c1-9-14(16(24)21(20-9)10-5-3-2-4-6-10)19-18-12-7-11(27(17,25)26)8-13(22)15(12)23/h2-7,12,14H,8H2,1H3,(H2,17,25,26)/b19-18+","CC1=NN(C(=O)C1/N=N/C1C=C(CC(=O)C1=O)S(=O)(=O)N)c1ccccc1","HHAVWTWTYFKHDH-UHFFFAOYSA-N","InChI=1S/C16H15N5O5S/c1-9-14(16(24)21(20-9)10-5-3-2-4-6-10)19-18-12-7-11(27(17,25)26)8-13(22)15(12)23/h2-7,12,14H,8H2,1H3,(H2,17,25,26)","CC1=NN(C(=O)C1N=NC1C=C(CC(=O)C1=O)S(=O)(=O)N)c1ccccc1","C16H15N5O5S1",-0.542999999999999,0,389.07938936,390.086665812,412.06861044,407.113214918,388.072112908,448.093242275999]
["BTM1006",null,null,"ACDYPAJGBBVWBM-UHFFFAOYSA-N","InChI=1S/C31H26N2O4/c1-19-15-28-26(18-27(19)32-20-7-3-2-4-8-20)31(25-17-22(34)10-11-23(25)30(35)37-31)24-12-9-21(16-29(24)36-28)33-13-5-6-14-33/h2-4,7-12,15-18,32,34H,5-6,13-14H2,1H3","Oc1ccc2c(c1)C1(OC2=O)c2cc(Nc3ccccc3)c(cc2Oc2c1ccc(c2)N1CCCC1)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",81312,"2'-anilino-3'-methyl-6'-pyrrolidinylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one","55772-72-0","JFNWGAYGVJGNBG-UHFFFAOYSA-N","ACDYPAJGBBVWBM-UHFFFAOYSA-N","InChI=1S/C31H26N2O4/c1-19-15-28-26(18-27(19)32-20-7-3-2-4-8-20)31(25-17-22(34)10-11-23(25)30(35)37-31)24-12-9-21(16-29(24)36-28)33-13-5-6-14-33/h2-4,7-12,15-18,32,34H,5-6,13-14H2,1H3","Oc1ccc2c(c1)C1(OC2=O)c2cc(Nc3ccccc3)c(cc2Oc2c1ccc(c2)N1CCCC1)C","ACDYPAJGBBVWBM-UHFFFAOYSA-N","InChI=1S/C31H26N2O4/c1-19-15-28-26(18-27(19)32-20-7-3-2-4-8-20)31(25-17-22(34)10-11-23(25)30(35)37-31)24-12-9-21(16-29(24)36-28)33-13-5-6-14-33/h2-4,7-12,15-18,32,34H,5-6,13-14H2,1H3","Oc1ccc2c(c1)C1(OC2=O)c2cc(Nc3ccccc3)c(cc2Oc2c1ccc(c2)N1CCCC1)C","C31H26N2O4",6.51399999999999,0,490.189257332,491.196533784,513.178478412,508.22308289,489.18198088,549.203110247999]
["BTM1154",null,null,"ACLYYVHDXSJXCP-UHFFFAOYSA-N","InChI=1S/C19H26NO8/c1-5-18-10(2)17(3,28-16(18)24)14(22)26-9-11-8-13(21)20(4)7-6-12(19(11,20)25)27-15(18)23/h8,10,12-13,21,25H,5-7,9H2,1-4H3/q+1","CCC12C(=O)OC3CC[N+]4(C3(O)C(=CC4O)COC(=O)C(C2C)(OC1=O)C)C","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP3A4",106052,"Retusamine","6883-16-5","ZNDNHSZHGPQSBN-UHFFFAOYSA-N","ACLYYVHDXSJXCP-UHFFFAOYSA-N","InChI=1S/C19H26NO8/c1-5-18-10(2)17(3,28-16(18)24)14(22)26-9-11-8-13(21)20(4)7-6-12(19(11,20)25)27-15(18)23/h8,10,12-13,21,25H,5-7,9H2,1-4H3/q+1","CCC12C(=O)OC3CC[N+]4(C3(O)C(=CC4O)COC(=O)C(C2C)(OC1=O)C)C","ACLYYVHDXSJXCP-UHFFFAOYSA-N","InChI=1S/C19H26NO8/c1-5-18-10(2)17(3,28-16(18)24)14(22)26-9-11-8-13(21)20(4)7-6-12(19(11,20)25)27-15(18)23/h8,10,12-13,21,25H,5-7,9H2,1-4H3/q+1","CCC12C(=O)OC3CC[N+]4(C3(O)C(=CC4O)COC(=O)C(C2C)(OC1=O)C)C","C19H26N1O8",-0.506999999999999,1,396.165841802,397.173118254,419.155062882,414.19966736,395.15856535,455.179694717999]
["BTM1484",null,null,"ADCDTKGHEBXWOI-UHFFFAOYSA-O","InChI=1S/C26H23OP/c1-21-12-11-19-26(27)25(21)20-28(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-19H,20H2,1H3/p+1","Cc1cccc(c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",23446,"(2-methylbenzyl)triphenylphosphonium bromide","1530-36-5","SOSFPIJMDQEVHN-UHFFFAOYSA-N","ADCDTKGHEBXWOI-UHFFFAOYSA-O","InChI=1S/C26H23OP/c1-21-12-11-19-26(27)25(21)20-28(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-19H,20H2,1H3/p+1","Cc1cccc(c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O","ADCDTKGHEBXWOI-UHFFFAOYSA-O","InChI=1S/C26H23OP/c1-21-12-11-19-26(27)25(21)20-28(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-19H,20H2,1H3/p+1","Cc1cccc(c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O","C26H24O1P1",7.94699999999999,1,383.156476878,384.16375333,406.145697958,401.190302436,382.149200426,442.170329793999]
["BTM1816",null,null,"ADTMGVWQVFVDBN-UHFFFAOYSA-N","InChI=1S/C16H7Br3O/c17-11-4-3-9-12(18)6-10-14-7(5-13(20)16(10)19)1-2-8(11)15(9)14/h1-6,20H","Oc1cc2ccc3c4c2c(c1Br)cc(c4ccc3Br)Br","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP2E1;CYP3A4",104884,"1,4,6-tribromopyrene","68519-97-1","RHRFBPAWKHCKFW-UHFFFAOYSA-N","ADTMGVWQVFVDBN-UHFFFAOYSA-N","InChI=1S/C16H7Br3O/c17-11-4-3-9-12(18)6-10-14-7(5-13(20)16(10)19)1-2-8(11)15(9)14/h1-6,20H","Oc1cc2ccc3c4c2c(c1Br)cc(c4ccc3Br)Br","ADTMGVWQVFVDBN-UHFFFAOYSA-N","InChI=1S/C16H7Br3O/c17-11-4-3-9-12(18)6-10-14-7(5-13(20)16(10)19)1-2-8(11)15(9)14/h1-6,20H","Oc1cc2ccc3c4c2c(c1Br)cc(c4ccc3Br)Br","C16H7Br3O1",7.134,0,451.804703544,452.811979996,474.793924624,469.838529102,450.797427092,510.818556459999]
["BTM2144",null,null,"AELOSIYUKRZOGW-DAPUAIMASA-N","InChI=1S/C25H28N2O7S2/c1-4-26-22-10-7-19(12-17(22)3)24(28)15-27-23-9-5-18(11-16(23)2)13-20-6-8-21(35(29,30)31)14-25(20)36(32,33)34/h5-14,24,26,28H,4,15H2,1-3H3,(H,29,30,31)(H,32,33,34)/b18-13-,27-23+","CCNc1ccc(cc1C)C(C/N=C/1\\C=C/C(=C/c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)/C=C1C)O","BTMR1077;BTMR0071","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2C19",45923,"Sodium hydrogen 4-[[4-(ethylamino)-m-tolyl][4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulphonate","2650-17-1","QSCFWEMDHBJTDY-UHFFFAOYSA-N","AELOSIYUKRZOGW-UHFFFAOYSA-N","InChI=1S/C25H28N2O7S2/c1-4-26-22-10-7-19(12-17(22)3)24(28)15-27-23-9-5-18(11-16(23)2)13-20-6-8-21(35(29,30)31)14-25(20)36(32,33)34/h5-14,24,26,28H,4,15H2,1-3H3,(H,29,30,31)(H,32,33,34)","CCNc1ccc(cc1C)C(CN=C1C=CC(=Cc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)C=C1C)O","AELOSIYUKRZOGW-UHFFFAOYSA-N","InChI=1S/C25H28N2O7S2/c1-4-26-22-10-7-19(12-17(22)3)24(28)15-27-23-9-5-18(11-16(23)2)13-20-6-8-21(35(29,30)31)14-25(20)36(32,33)34/h5-14,24,26,28H,4,15H2,1-3H3,(H,29,30,31)(H,32,33,34)","CCNc1ccc(cc1C)C(CN=C1C=CC(=Cc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)C=C1C)O","C25H28N2O7S2",1.475,0,532.133792716,533.141069168,555.123013796,550.167618274,531.126516264,591.147645631999]
["BTM2477",null,null,"AFCZOYYXVOXTKL-UHFFFAOYSA-N","InChI=1S/C16H13NO2S/c1-10-6-7-12(17-8-9-18)14-15(19)11-4-2-3-5-13(11)20-16(10)14/h2-7,9,17H,8H2,1H3","O=CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C","BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",70161,"Lucanthone","479-50-5","FBQPGGIHOFZRGH-UHFFFAOYSA-N","AFCZOYYXVOXTKL-UHFFFAOYSA-N","InChI=1S/C16H13NO2S/c1-10-6-7-12(17-8-9-18)14-15(19)11-4-2-3-5-13(11)20-16(10)14/h2-7,9,17H,8H2,1H3","O=CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C","AFCZOYYXVOXTKL-UHFFFAOYSA-N","InChI=1S/C16H13NO2S/c1-10-6-7-12(17-8-9-18)14-15(19)11-4-2-3-5-13(11)20-16(10)14/h2-7,9,17H,8H2,1H3","O=CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C","C16H13N1O2S1",3.7,0,283.066699396,284.073975848,306.055920476,301.100524954,282.059422944,342.080552311999]
["BTM2809",null,null,"AFTZDBYIXCFTCT-UHFFFAOYSA-N","InChI=1S/C12H18N2O/c1-10-3-2-4-11(9-10)12(15)14-7-5-13-6-8-14/h2-4,9,12-13,15H,5-8H2,1H3","Cc1cccc(c1)C(N1CCNCC1)O","BTMR1077;BTMR1081","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",76885,"Piperazine, 1-(m-methylbenzyl)-","5321-48-2","VTEOTZPEMDQENX-UHFFFAOYSA-N","AFTZDBYIXCFTCT-UHFFFAOYSA-N","InChI=1S/C12H18N2O/c1-10-3-2-4-11(9-10)12(15)14-7-5-13-6-8-14/h2-4,9,12-13,15H,5-8H2,1H3","Cc1cccc(c1)C(N1CCNCC1)O","AFTZDBYIXCFTCT-UHFFFAOYSA-N","InChI=1S/C12H18N2O/c1-10-3-2-4-11(9-10)12(15)14-7-5-13-6-8-14/h2-4,9,12-13,15H,5-8H2,1H3","Cc1cccc(c1)C(N1CCNCC1)O","C12H18N2O1",1.14499999999999,0,206.141913216,207.149189668,229.131134296,224.175738774,205.134636764,265.155766132]
["BTM3140",null,null,"AGKQLRONEZCYCA-UHFFFAOYSA-N","InChI=1S/C8H5BrCl2O2/c9-8(13)7(12)5-2-1-4(10)3-6(5)11/h1-3,8,13H","Clc1ccc(c(c1)Cl)C(=O)C(Br)O","BTMR1079","Hydroxylation of carbon adjacent to halogen","CYP2E1",45590,"2-Bromo-1-(2,4-dichlorophenyl)ethan-1-one","2631-72-3","DASJDMQCPIDJIF-UHFFFAOYSA-N","AGKQLRONEZCYCA-UHFFFAOYSA-N","InChI=1S/C8H5BrCl2O2/c9-8(13)7(12)5-2-1-4(10)3-6(5)11/h1-3,8,13H","Clc1ccc(c(c1)Cl)C(=O)C(Br)O","AGKQLRONEZCYCA-UHFFFAOYSA-N","InChI=1S/C8H5BrCl2O2/c9-8(13)7(12)5-2-1-4(10)3-6(5)11/h1-3,8,13H","Clc1ccc(c(c1)Cl)C(=O)C(Br)O","C8H5Br1Cl2O2",2.954,0,281.88499772,282.892274172,304.8742188,299.918823278,280.877721268,340.898850636]
["BTM3165",null,null,"AGLSMLROLXTCHU-UHFFFAOYSA-N","InChI=1S/C25H22FN3O4S/c26-19-11-12-22(29-34(32,33)23-10-4-8-18-9-5-14-27-24(18)23)20(16-19)25(31)28-21(13-15-30)17-6-2-1-3-7-17/h1-12,14,16,21,29-30H,13,15H2,(H,28,31)","OCCC(c1ccccc1)N=C(c1cc(F)ccc1NS(=O)(=O)c1cccc2c1nccc2)O","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",70116,"5-fluoro-N-[(1S)-1-phenylpropyl]-2-[(quinolin-8-ylsulfonyl)amino]benzamide","478263-53-5","VYUUPUMKBLIKJV-UHFFFAOYSA-N","AGLSMLROLXTCHU-UHFFFAOYSA-N","InChI=1S/C25H22FN3O4S/c26-19-11-12-22(29-34(32,33)23-10-4-8-18-9-5-14-27-24(18)23)20(16-19)25(31)28-21(13-15-30)17-6-2-1-3-7-17/h1-12,14,16,21,29-30H,13,15H2,(H,28,31)","OCCC(c1ccccc1)N=C(c1cc(F)ccc1NS(=O)(=O)c1cccc2c1nccc2)O","AGLSMLROLXTCHU-UHFFFAOYSA-N","InChI=1S/C25H22FN3O4S/c26-19-11-12-22(29-34(32,33)23-10-4-8-18-9-5-14-27-24(18)23)20(16-19)25(31)28-21(13-15-30)17-6-2-1-3-7-17/h1-12,14,16,21,29-30H,13,15H2,(H,28,31)","OCCC(c1ccccc1)N=C(c1cc(F)ccc1NS(=O)(=O)c1cccc2c1nccc2)O","C25H22F1N3O4S1",4.455,0,479.131505144,480.138781596,502.120726224,497.165330702,478.124228692,538.14535806]
["BTM3492",null,null,"AHCZZLUOYMBFQH-UHFFFAOYSA-N","InChI=1S/C12H23NO/c1-6-10(5)11(8-9(3)4)12(14)13-7-2/h9,11H,5-8H2,1-4H3,(H,13,14)","CCN=C(C(C(=C)CC)CC(C)C)O","BTMR1190","Terminal desaturation","CYP3A4",73333,"2-sec-butyl-N-ethyl-4-methylvaleramide","51115-78-7","QVCDGEQFSCTPBS-UHFFFAOYSA-N","AHCZZLUOYMBFQH-UHFFFAOYSA-N","InChI=1S/C12H23NO/c1-6-10(5)11(8-9(3)4)12(14)13-7-2/h9,11H,5-8H2,1-4H3,(H,13,14)","CCN=C(C(C(=C)CC)CC(C)C)O","AHCZZLUOYMBFQH-UHFFFAOYSA-N","InChI=1S/C12H23NO/c1-6-10(5)11(8-9(3)4)12(14)13-7-2/h9,11H,5-8H2,1-4H3,(H,13,14)","CCN=C(C(C(=C)CC)CC(C)C)O","C12H23N1O1",3.582,0,197.177964366,198.185240818,220.167185446,215.211789924,196.170687914,256.191817282]
["BTM3824",null,null,"AHVGRNLJZJFNGD-UHFFFAOYSA-N","InChI=1S/C19H16N2O3/c1-12-6-2-3-7-13(12)18(23)20-21-19(24)16-10-4-9-15-14(16)8-5-11-17(15)22/h2-11,22H,1H3,(H,20,23)(H,21,24)","OC(=NN=C(c1cccc2c1cccc2O)O)c1ccccc1C","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",123452,"2'-(2-methylbenzoyl)-1-naphthohydrazide","83803-93-4","AHQMKZONOSYJCI-UHFFFAOYSA-N","AHVGRNLJZJFNGD-UHFFFAOYSA-N","InChI=1S/C19H16N2O3/c1-12-6-2-3-7-13(12)18(23)20-21-19(24)16-10-4-9-15-14(16)8-5-11-17(15)22/h2-11,22H,1H3,(H,20,23)(H,21,24)","OC(=NN=C(c1cccc2c1cccc2O)O)c1ccccc1C","AHVGRNLJZJFNGD-UHFFFAOYSA-N","InChI=1S/C19H16N2O3/c1-12-6-2-3-7-13(12)18(23)20-21-19(24)16-10-4-9-15-14(16)8-5-11-17(15)22/h2-11,22H,1H3,(H,20,23)(H,21,24)","OC(=NN=C(c1cccc2c1cccc2O)O)c1ccccc1C","C19H16N2O3",5.87099999999999,0,320.116092392,321.123368844,343.105313472,338.14991795,319.10881594,379.129945307999]
["BTM4156",null,null,"AIOJHSVSIAZMQJ-DHZHZOJOSA-N","InChI=1S/C14H9Cl3O/c15-8-11(9-4-6-10(16)7-5-9)14-12(17)2-1-3-13(14)18/h1-8,18H/b11-8+","Cl/C=C(/c1c(O)cccc1Cl)\\c1ccc(cc1)Cl","BTMR1045;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2E1","21958;21957","o,p'-DDMU","14835-94-0","OQMWNKDFIAFJEO-UHFFFAOYSA-N","AIOJHSVSIAZMQJ-DHZHZOJOSA-N","InChI=1S/C14H9Cl3O/c15-8-11(9-4-6-10(16)7-5-9)14-12(17)2-1-3-13(14)18/h1-8,18H/b11-8+","Cl/C=C(/c1c(O)cccc1Cl)\\c1ccc(cc1)Cl","AIOJHSVSIAZMQJ-UHFFFAOYSA-N","InChI=1S/C14H9Cl3O/c15-8-11(9-4-6-10(16)7-5-9)14-12(17)2-1-3-13(14)18/h1-8,18H","ClC=C(c1c(O)cccc1Cl)c1ccc(cc1)Cl","C14H9Cl3O1",5.942,0,297.971898038,298.97917449,320.961119118,316.005723596,296.964621586,356.985750953999]
["BTM4485",null,null,"AJFYHCBPYOAJSR-UHFFFAOYSA-N","InChI=1S/C12H4Br3ClO3/c13-4-1-7-8(3-6(4)16)19-12-9(18-7)2-5(14)10(15)11(12)17/h1-3,17H","Clc1cc2Oc3c(Oc2cc1Br)cc(c(c3O)Br)Br","BTMR1040;BTMR1039","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",14261,"2 , 3 , 7-tribromo-8-chlorodibenzo-p-dioxin","131167-12-9","VAPXVPBAPGEGAW-UHFFFAOYSA-N","AJFYHCBPYOAJSR-UHFFFAOYSA-N","InChI=1S/C12H4Br3ClO3/c13-4-1-7-8(3-6(4)16)19-12-9(18-7)2-5(14)10(15)11(12)17/h1-3,17H","Clc1cc2Oc3c(Oc2cc1Br)cc(c(c3O)Br)Br","AJFYHCBPYOAJSR-UHFFFAOYSA-N","InChI=1S/C12H4Br3ClO3/c13-4-1-7-8(3-6(4)16)19-12-9(18-7)2-5(14)10(15)11(12)17/h1-3,17H","Clc1cc2Oc3c(Oc2cc1Br)cc(c(c3O)Br)Br","C12H4Br3Cl1O3",5.304,0,467.739910398,468.74718685,490.729131478,485.773735956,466.732633946,526.753763314]
["BTM4817",null,null,"AKBBGKZVJAIHDH-UHFFFAOYSA-N","InChI=1S/C20H28N4O7/c1-3-30-17(26)11-31-15-8-9-24(16(25)10-15)20(28)12(2)22-19(27)14-6-4-13(5-7-14)18(21)23-29/h4-7,12,15-16,18,25H,3,8-11,21H2,1-2H3,(H,22,27)","CCOC(=O)COC1CCN(C(C1)O)C(=O)C(NC(=O)c1ccc(cc1)C(N=O)N)C","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP2D6;CYP3A4",28808,"SIBRAFIBAN","172927-65-0","QLXPHEULWVKIDR-UHFFFAOYSA-N","AKBBGKZVJAIHDH-UHFFFAOYSA-N","InChI=1S/C20H28N4O7/c1-3-30-17(26)11-31-15-8-9-24(16(25)10-15)20(28)12(2)22-19(27)14-6-4-13(5-7-14)18(21)23-29/h4-7,12,15-16,18,25H,3,8-11,21H2,1-2H3,(H,22,27)","CCOC(=O)COC1CCN(C(C1)O)C(=O)C(NC(=O)c1ccc(cc1)C(N=O)N)C","AKBBGKZVJAIHDH-UHFFFAOYSA-N","InChI=1S/C20H28N4O7/c1-3-30-17(26)11-31-15-8-9-24(16(25)10-15)20(28)12(2)22-19(27)14-6-4-13(5-7-14)18(21)23-29/h4-7,12,15-16,18,25H,3,8-11,21H2,1-2H3,(H,22,27)","CCOC(=O)COC1CCN(C(C1)O)C(=O)C(NC(=O)c1ccc(cc1)C(N=O)N)C","C20H28N4O7",0.383999999999999,0,436.195799276,437.203075728,459.185020356,454.229624834,435.188522824,495.209652191999]
["BTM5150",null,null,"AKSZQOFZIRKDMV-UHFFFAOYSA-N","InChI=1S/C14H20O3/c1-9(2)17-13(16)11-7-6-10(8-12(11)15)14(3,4)5/h6-9,15H,1-5H3","CC(OC(=O)c1ccc(cc1O)C(C)(C)C)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19",101624,"Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester","67952-56-1","RTUBKODHZNPRDT-UHFFFAOYSA-N","AKSZQOFZIRKDMV-UHFFFAOYSA-N","InChI=1S/C14H20O3/c1-9(2)17-13(16)11-7-6-10(8-12(11)15)14(3,4)5/h6-9,15H,1-5H3","CC(OC(=O)c1ccc(cc1O)C(C)(C)C)C","AKSZQOFZIRKDMV-UHFFFAOYSA-N","InChI=1S/C14H20O3/c1-9(2)17-13(16)11-7-6-10(8-12(11)15)14(3,4)5/h6-9,15H,1-5H3","CC(OC(=O)c1ccc(cc1O)C(C)(C)C)C","C14H20O3",4.681,0,236.1412445,237.148520952,259.13046558,254.175070058,235.133968048,295.155097416]
["BTM5478",null,null,"ALLHBKPDHUFUCI-UHFFFAOYSA-N","InChI=1S/C38H73N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(43)40-33-35-41(34-32-39-36(3)42)38(44)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h5H,2,4,6-35H2,1,3H3,(H,39,42)(H,40,43)","CCCCCCCCCCCCCCCC(=NCCN(C(=O)CCCCCCCCCCCCCC=C)CCN=C(O)C)O","BTMR1190","Terminal desaturation","CYP3A4",127311,"N-(2-(Acetylamino)ethyl)-N-(2-((1-oxohexadecyl)amino)ethyl)hexadecan-1-amide","85187-60-6","SMIOMPTWIHHAGO-UHFFFAOYSA-N","ALLHBKPDHUFUCI-UHFFFAOYSA-N","InChI=1S/C38H73N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(43)40-33-35-41(34-32-39-36(3)42)38(44)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h5H,2,4,6-35H2,1,3H3,(H,39,42)(H,40,43)","CCCCCCCCCCCCCCCC(=NCCN(C(=O)CCCCCCCCCCCCCC=C)CCN=C(O)C)O","ALLHBKPDHUFUCI-UHFFFAOYSA-N","InChI=1S/C38H73N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(43)40-33-35-41(34-32-39-36(3)42)38(44)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h5H,2,4,6-35H2,1,3H3,(H,39,42)(H,40,43)","CCCCCCCCCCCCCCCC(=NCCN(C(=O)CCCCCCCCCCCCCC=C)CCN=C(O)C)O","C38H73N3O3",14.622,0,619.565193226,620.572469678,642.554414306,637.599018784,618.557916774,678.579046142]
["BTM5810",null,null,"AMBWDXCNRQPMEK-QUPITKGYSA-N","InChI=1S/C43H68ClNO12/c1-10-29-18-24(2)17-25(3)19-34(53-7)38-35(54-8)20-27(5)43(52,57-38)39(48)40(49)45-16-12-11-13-31(45)41(50)56-37(28(6)32(46)21-33(29)47)26(4)22-42(51)15-14-30(44)36(23-42)55-9/h18,22,25,27-32,34-38,46,51-52H,10-17,19-21,23H2,1-9H3/b24-18+,26-22?","CCC1/C=C(\\C)/CC(C)CC(OC)C2OC(O)(C(CC2OC)C)C(=O)C(=O)N2C(C(=O)OC(C(C(CC1=O)O)C)C(=CC1(O)CCC(C(C1)OC)Cl)C)CCCC2","BTMR0071","Allylic hydroxylation","CYP3A4","17518;17520","(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-12-[(1E)-2-(1R,3R,4S)-4-chloro-3- methoxycyclohexyl-1-methylvinyl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy- 13,19,21,27-tetramethyl- 11,28-dioxa-4-aza-tricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetraone.","137071-32-0","KASDHRXLYQOAKZ-UHFFFAOYSA-N","AMBWDXCNRQPMEK-UHFFFAOYSA-N","InChI=1S/C43H68ClNO12/c1-10-29-18-24(2)17-25(3)19-34(53-7)38-35(54-8)20-27(5)43(52,57-38)39(48)40(49)45-16-12-11-13-31(45)41(50)56-37(28(6)32(46)21-33(29)47)26(4)22-42(51)15-14-30(44)36(23-42)55-9/h18,22,25,27-32,34-38,46,51-52H,10-17,19-21,23H2,1-9H3","CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(CC2OC)C)C(=O)C(=O)N2C(C(=O)OC(C(C(CC1=O)O)C)C(=CC1(O)CCC(C(C1)OC)Cl)C)CCCC2","AMBWDXCNRQPMEK-UHFFFAOYSA-N","InChI=1S/C43H68ClNO12/c1-10-29-18-24(2)17-25(3)19-34(53-7)38-35(54-8)20-27(5)43(52,57-38)39(48)40(49)45-16-12-11-13-31(45)41(50)56-37(28(6)32(46)21-33(29)47)26(4)22-42(51)15-14-30(44)36(23-42)55-9/h18,22,25,27-32,34-38,46,51-52H,10-17,19-21,23H2,1-9H3","CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(CC2OC)C)C(=O)C(=O)N2C(C(=O)OC(C(C(CC1=O)O)C)C(=CC1(O)CCC(C(C1)OC)Cl)C)CCCC2","C43H68Cl1N1O12",3.46999999999999,0,825.443004336,826.450280788,848.432225416,843.476829894,824.435727884,884.456857252]
["BTM6136",null,null,"AMUPPIFCEJEJEZ-UHFFFAOYSA-N","InChI=1S/C17H30N4O7/c1-7-2-9-10(3-8(7)5-22)21(4-11(24)14(26)12(25)6-23)15-13(18-9)16(27)20-17(28)19-15/h7-15,18,22-26H,2-6H2,1H3,(H2,19,20,27,28)","OCC(C(C(CN1C2CC(CO)C(CC2NC2C1N=C(O)N=C2O)C)O)O)O","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4","122481;122478","Riboflavin","83-88-5","AUNGANRZJHBGPY-UHFFFAOYSA-N","AMUPPIFCEJEJEZ-UHFFFAOYSA-N","InChI=1S/C17H30N4O7/c1-7-2-9-10(3-8(7)5-22)21(4-11(24)14(26)12(25)6-23)15-13(18-9)16(27)20-17(28)19-15/h7-15,18,22-26H,2-6H2,1H3,(H2,19,20,27,28)","OCC(C(C(CN1C2CC(CO)C(CC2NC2C1N=C(O)N=C2O)C)O)O)O","AMUPPIFCEJEJEZ-UHFFFAOYSA-N","InChI=1S/C17H30N4O7/c1-7-2-9-10(3-8(7)5-22)21(4-11(24)14(26)12(25)6-23)15-13(18-9)16(27)20-17(28)19-15/h7-15,18,22-26H,2-6H2,1H3,(H2,19,20,27,28)","OCC(C(C(CN1C2CC(CO)C(CC2NC2C1N=C(O)N=C2O)C)O)O)O","C17H30N4O7",-2.645,0,402.21144934,403.218725792,425.20067042,420.245274898,401.204172888,461.225302255999]
["BTM6467",null,null,"ANKTXISJRNIWHI-UHFFFAOYSA-N","InChI=1S/C16H11N3O8S/c20-11-3-1-2-8-4-5-12(21)15(14(8)11)18-17-10-6-9(19(23)24)7-13(16(10)22)28(25,26)27/h1-7,15,20,22H,(H,25,26,27)","O=C1C=Cc2c(C1N=Nc1cc(cc(c1O)S(=O)(=O)O)N(=O)=O)c(O)ccc2","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP2C19;CYP2D6;CYP3A4",44870,"2-hydroxy-3-[(2-hydroxy-1-naphthyl)azo]-5-nitrobenzenesulphonic acid","25926-45-8","KHNJUVNDTGRKPF-UHFFFAOYSA-N","ANKTXISJRNIWHI-UHFFFAOYSA-N","InChI=1S/C16H11N3O8S/c20-11-3-1-2-8-4-5-12(21)15(14(8)11)18-17-10-6-9(19(23)24)7-13(16(10)22)28(25,26)27/h1-7,15,20,22H,(H,25,26,27)","O=C1C=Cc2c(C1N=Nc1cc(cc(c1O)S(=O)(=O)O)[N+](=O)[O-])c(O)ccc2","ANKTXISJRNIWHI-UHFFFAOYSA-N","InChI=1S/C16H11N3O8S/c20-11-3-1-2-8-4-5-12(21)15(14(8)11)18-17-10-6-9(19(23)24)7-13(16(10)22)28(25,26)27/h1-7,15,20,22H,(H,25,26,27)","O=C1C=Cc2c(C1N=Nc1cc(cc(c1O)S(=O)(=O)O)[N+](=O)[O-])c(O)ccc2","C16H11N3O8S1",2.72099999999999,0,405.026685072,406.033961524,428.015906152,423.06051063,404.01940862,464.040537987999]
["BTM6797",null,null,"AOCVIGAZUOMZIX-UHFFFAOYSA-N","InChI=1S/C10H12O4/c1-5-6(2)9(12)7(4-8(5)11)10(13)14-3/h4,11-12H,1-3H3","COC(=O)c1cc(O)c(c(c1O)C)C","BTMR1038","p-Hydroxylation of phenol","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",110555,"Methyl hydroxy-3,4-dimethylbenzoate","71477-11-7","HXMXYXKWIPFMAT-UHFFFAOYSA-N","AOCVIGAZUOMZIX-UHFFFAOYSA-N","InChI=1S/C10H12O4/c1-5-6(2)9(12)7(4-8(5)11)10(13)14-3/h4,11-12H,1-3H3","COC(=O)c1cc(O)c(c(c1O)C)C","AOCVIGAZUOMZIX-UHFFFAOYSA-N","InChI=1S/C10H12O4/c1-5-6(2)9(12)7(4-8(5)11)10(13)14-3/h4,11-12H,1-3H3","COC(=O)c1cc(O)c(c(c1O)C)C","C10H12O4",2.027,0,196.073558864,197.080835316,219.062779944,214.107384422,195.066282412,255.087411779999]
["BTM7127",null,null,"AOUFUUBUDZCUPA-UHFFFAOYSA-N","InChI=1S/C7H13NO2/c1-8-3-2-7(10)6(4-8)5-9/h6,9H,2-5H2,1H3","CN1CC(CO)C(=O)CC1","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2D6;CYP3A4",69128,"1,3-dimethyl-4-piperidone","4629-80-5","BGDGMIWDPMJYPP-UHFFFAOYSA-N","AOUFUUBUDZCUPA-UHFFFAOYSA-N","InChI=1S/C7H13NO2/c1-8-3-2-7(10)6(4-8)5-9/h6,9H,2-5H2,1H3","CN1CC(CO)C(=O)CC1","AOUFUUBUDZCUPA-UHFFFAOYSA-N","InChI=1S/C7H13NO2/c1-8-3-2-7(10)6(4-8)5-9/h6,9H,2-5H2,1H3","CN1CC(CO)C(=O)CC1","C7H13N1O2",-0.921999999999999,0,143.094628666,144.101905118,166.083849746,161.128454224,142.087352214,202.108481581999]
["BTM7152",null,null,"AOWAJDSJEKGRBR-UHFFFAOYSA-N","InChI=1S/C22H25NO4/c1-23-15-10-11-16(23)13-17(12-15)26-21(24)22(25,14-6-3-2-4-7-14)18-8-5-9-19-20(18)27-19/h2-9,15-17,19-20,25H,10-13H2,1H3","CN1C2CCC1CC(C2)OC(=O)C(C1=CC=CC2C1O2)(c1ccccc1)O","BTMR1028","Epoxidation of arene","CYP2C19;CYP3A4",59244,"Exo-8-methyl-8-azabicyclo[3.2.1]oct-3-yl diphenylglycolate hydrochloride","36173-66-7","XXVZGWNHSCGMCT-UHFFFAOYSA-N","AOWAJDSJEKGRBR-UHFFFAOYSA-N","InChI=1S/C22H25NO4/c1-23-15-10-11-16(23)13-17(12-15)26-21(24)22(25,14-6-3-2-4-7-14)18-8-5-9-19-20(18)27-19/h2-9,15-17,19-20,25H,10-13H2,1H3","CN1C2CCC1CC(C2)OC(=O)C(C1=CC=CC2C1O2)(c1ccccc1)O","AOWAJDSJEKGRBR-UHFFFAOYSA-N","InChI=1S/C22H25NO4/c1-23-15-10-11-16(23)13-17(12-15)26-21(24)22(25,14-6-3-2-4-7-14)18-8-5-9-19-20(18)27-19/h2-9,15-17,19-20,25H,10-13H2,1H3","CN1C2CCC1CC(C2)OC(=O)C(C1=CC=CC2C1O2)(c1ccccc1)O","C22H25N1O4",2.003,0,367.17835829,368.185634742,390.16757937,385.212183848,366.171081838,426.192211205999]
["BTM7480",null,null,"APPJSZPTAHGGEB-UHFFFAOYSA-N","InChI=1S/C24H33FO7/c1-20(2)31-18-9-14-12-5-6-13-19(30)15(27)7-8-21(13,3)23(12,25)16(28)10-22(14,4)24(18,32-20)17(29)11-26/h12,14,16,18,26,28,30H,5-11H2,1-4H3","OCC(=O)C12OC(OC1CC1C2(C)CC(O)C2(C1CCC1=C(C(=O)CCC21C)O)F)(C)C","BTMR0400;BTMR1055","4-Hydroxylation of sterol;Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4",23284,"9-fluoro-11ß,21-dihydroxy-16a,17-(isopropylidenedioxy)pregn-4-ene-3,20-dione","1524-86-3","TZFZVQNBXVBQDC-UHFFFAOYSA-N","OJWCIVPRWFFVJD-UHFFFAOYSA-N","InChI=1S/C24H33FO7/c1-20(2)31-18-9-14-12-5-6-13-19(30)15(27)7-8-21(13,3)23(12,25)16(28)10-22(14,4)24(18,32-20)17(29)11-26/h12-14,16,18,26,28H,5-11H2,1-4H3","OCC(=O)C12OC(OC1CC1C2(C)CC(O)C2(C1CCC1C2(C)CCC(=O)C1=O)F)(C)C","OJWCIVPRWFFVJD-UHFFFAOYSA-N","InChI=1S/C24H33FO7/c1-20(2)31-18-9-14-12-5-6-13-19(30)15(27)7-8-21(13,3)23(12,25)16(28)10-22(14,4)24(18,32-20)17(29)11-26/h12-14,16,18,26,28H,5-11H2,1-4H3","OCC(=O)C12OC(OC1CC1C2(C)CC(O)C2(C1CCC1C2(C)CCC(=O)C1=O)F)(C)C","C24H33F1O7",0.697,0,452.221031596,453.228308048,475.210252676,470.254857154,451.213755144,511.234884511999]
["BTM7811",null,null,"AQGATEIOVJDGPM-UHFFFAOYSA-N","InChI=1S/C8H4ClF3O2/c9-7(13)5-3(8(10,11)12)1-2-4-6(5)14-4/h1-2,4,6H","ClC(=O)C1=C(C=CC2C1O2)C(F)(F)F","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",52811,"alpha,alpha,alpha-Trifluoro-o-toluoyl chloride","312-94-7","MXIUWSYTQJLIKE-UHFFFAOYSA-N","AQGATEIOVJDGPM-UHFFFAOYSA-N","InChI=1S/C8H4ClF3O2/c9-7(13)5-3(8(10,11)12)1-2-4-6(5)14-4/h1-2,4,6H","ClC(=O)C1=C(C=CC2C1O2)C(F)(F)F","AQGATEIOVJDGPM-UHFFFAOYSA-N","InChI=1S/C8H4ClF3O2/c9-7(13)5-3(8(10,11)12)1-2-4-6(5)14-4/h1-2,4,6H","ClC(=O)C1=C(C=CC2C1O2)C(F)(F)F","C8H4Cl1F3O2",1.456,0,223.985191678,224.99246813,246.974412758,242.019017236,222.977915226,282.999044594]
["BTM8142",null,null,"AQYFNCOAWRIZLL-UHFFFAOYSA-N","InChI=1S/C15H21NO5/c1-10-4-3-5-11(2)15(10)21-9-12(8-17)16-13(18)6-7-14(19)20/h3-5,12,17H,6-9H2,1-2H3,(H,16,18)(H,19,20)","OCC(N=C(CCC(=O)O)O)COc1c(C)cccc1C","BTMR1061","Hydroxylation of terminal methyl","CYP2C19;CYP2D6;CYP3A4",144013,"4-{[1-(2,6-dimethylphenoxy)propan-2-yl]amino}-4-oxobutanoic acid","NOCAS_891593","VLGUKBMOYDQZNE-UHFFFAOYSA-N","AQYFNCOAWRIZLL-UHFFFAOYSA-N","InChI=1S/C15H21NO5/c1-10-4-3-5-11(2)15(10)21-9-12(8-17)16-13(18)6-7-14(19)20/h3-5,12,17H,6-9H2,1-2H3,(H,16,18)(H,19,20)","OCC(N=C(CCC(=O)O)O)COc1c(C)cccc1C","AQYFNCOAWRIZLL-UHFFFAOYSA-N","InChI=1S/C15H21NO5/c1-10-4-3-5-11(2)15(10)21-9-12(8-17)16-13(18)6-7-14(19)20/h3-5,12,17H,6-9H2,1-2H3,(H,16,18)(H,19,20)","OCC(N=C(CCC(=O)O)O)COc1c(C)cccc1C","C15H21N1O5",1.071,0,295.141972782,296.149249234,318.131193862,313.17579834,294.13469633,354.155825698]
["BTM8469",null,null,"ARPJERHMBHNZRS-UHFFFAOYSA-N","InChI=1S/C37H61N2O5/c1-6-19-39(20-11-8-12-21-39)32-23-30-28-14-13-27-22-33(43-26(3)41)31(38-17-9-7-10-18-38)24-37(27,5)29(28)15-16-36(30,4)34(32)44-35(42)25(2)40/h6,25,27-34,40H,1,7-24H2,2-5H3/q+1","C=CC[N+]1(CCCCC1)C1CC2C(C1OC(=O)C(O)C)(C)CCC1C2CCC2C1(C)CC(C(C2)OC(=O)C)N1CCCCC1","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP3A4",24394,"Rapacuronium","156137-99-4","HTIKWNNIPGXLGM-UHFFFAOYSA-N","ARPJERHMBHNZRS-UHFFFAOYSA-N","InChI=1S/C37H61N2O5/c1-6-19-39(20-11-8-12-21-39)32-23-30-28-14-13-27-22-33(43-26(3)41)31(38-17-9-7-10-18-38)24-37(27,5)29(28)15-16-36(30,4)34(32)44-35(42)25(2)40/h6,25,27-34,40H,1,7-24H2,2-5H3/q+1","C=CC[N+]1(CCCCC1)C1CC2C(C1OC(=O)C(O)C)(C)CCC1C2CCC2C1(C)CC(C(C2)OC(=O)C)N1CCCCC1","ARPJERHMBHNZRS-UHFFFAOYSA-N","InChI=1S/C37H61N2O5/c1-6-19-39(20-11-8-12-21-39)32-23-30-28-14-13-27-22-33(43-26(3)41)31(38-17-9-7-10-18-38)24-37(27,5)29(28)15-16-36(30,4)34(32)44-35(42)25(2)40/h6,25,27-34,40H,1,7-24H2,2-5H3/q+1","C=CC[N+]1(CCCCC1)C1CC2C(C1OC(=O)C(O)C)(C)CCC1C2CCC2C1(C)CC(C(C2)OC(=O)C)N1CCCCC1","C37H61N2O5",6.88099999999999,1,613.458048072,614.465324524,636.447269152,631.49187363,612.45077162,672.471900987999]
["BTM8801",null,null,"ASIFLAWPDZXWEV-UHFFFAOYSA-N","InChI=1S/C10H12O3/c1-6-3-4-8(5-12-7(2)11)10-9(6)13-10/h3-4,9-10H,5H2,1-2H3","CC(=O)OCC1=CC=C(C2C1O2)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2E1",37976,"4-Methylbenzyl acetate","2216-45-7","WDCUPFMSLUIQBH-UHFFFAOYSA-N","ASIFLAWPDZXWEV-UHFFFAOYSA-N","InChI=1S/C10H12O3/c1-6-3-4-8(5-12-7(2)11)10-9(6)13-10/h3-4,9-10H,5H2,1-2H3","CC(=O)OCC1=CC=C(C2C1O2)C","ASIFLAWPDZXWEV-UHFFFAOYSA-N","InChI=1S/C10H12O3/c1-6-3-4-8(5-12-7(2)11)10-9(6)13-10/h3-4,9-10H,5H2,1-2H3","CC(=O)OCC1=CC=C(C2C1O2)C","C10H12O3",0.083,0,180.078644244,181.085920696,203.067865324,198.112469802,179.071367792,239.09249716]
["BTM9134",null,null,"ASYLTXSSIHSVQC-UHFFFAOYSA-N","InChI=1S/C25H22BrF3N4O5S/c1-2-18-31-20(13-7-8-13)21(24(30)35)33(18)11-12-9-15-19(26)23(38-22(15)17(34)10-12)14-5-3-4-6-16(14)32-39(36,37)25(27,28)29/h3-6,9-10,13,32,34H,2,7-8,11H2,1H3,(H2,30,35)","CCc1nc(c(n1Cc1cc(O)c2c(c1)c(Br)c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)C(=N)O)C1CC1","BTMR1041;BTMR1031","Hydroxylation of aromatic carbon para to halide group;Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP3A4;CYP2C8;CYP2C9;CYP2C19;CYP2D6",21304,"Saprisartan","146623-69-0","DUEWVPTZCSAMNB-UHFFFAOYSA-N","ASYLTXSSIHSVQC-UHFFFAOYSA-N","InChI=1S/C25H22BrF3N4O5S/c1-2-18-31-20(13-7-8-13)21(24(30)35)33(18)11-12-9-15-19(26)23(38-22(15)17(34)10-12)14-5-3-4-6-16(14)32-39(36,37)25(27,28)29/h3-6,9-10,13,32,34H,2,7-8,11H2,1H3,(H2,30,35)","CCc1nc(c(n1Cc1cc(O)c2c(c1)c(Br)c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)C(=N)O)C1CC1","ASYLTXSSIHSVQC-UHFFFAOYSA-N","InChI=1S/C25H22BrF3N4O5S/c1-2-18-31-20(13-7-8-13)21(24(30)35)33(18)11-12-9-15-19(26)23(38-22(15)17(34)10-12)14-5-3-4-6-16(14)32-39(36,37)25(27,28)29/h3-6,9-10,13,32,34H,2,7-8,11H2,1H3,(H2,30,35)","CCc1nc(c(n1Cc1cc(O)c2c(c1)c(Br)c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)C(=N)O)C1CC1","C25H22Br1F3N4O5S1",5.572,0,626.044638074,627.051914526,649.033859154,644.078463632,625.037361622,685.05849099]
["BTM9463",null,null,"ATPRGMCRGWSHTE-UHFFFAOYSA-N","InChI=1S/C18H21NO4/c1-21-13-6-4-5-11(7-13)18-14-10-16(23-3)15(22-2)8-12(14)9-17(20)19-18/h4-8,10,17-20H,9H2,1-3H3","COc1cccc(c1)C1NC(O)Cc2c1cc(OC)c(c2)OC","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2C9;CYP2D6;CYP3A4",73429,"6,6'-(m-phenylene)bis(1,3,5-triazine-2,4-diamine)","5118-80-9","YXWSSJFORTVBKI-UHFFFAOYSA-N","ATPRGMCRGWSHTE-UHFFFAOYSA-N","InChI=1S/C18H21NO4/c1-21-13-6-4-5-11(7-13)18-14-10-16(23-3)15(22-2)8-12(14)9-17(20)19-18/h4-8,10,17-20H,9H2,1-3H3","COc1cccc(c1)C1NC(O)Cc2c1cc(OC)c(c2)OC","ATPRGMCRGWSHTE-UHFFFAOYSA-N","InChI=1S/C18H21NO4/c1-21-13-6-4-5-11(7-13)18-14-10-16(23-3)15(22-2)8-12(14)9-17(20)19-18/h4-8,10,17-20H,9H2,1-3H3","COc1cccc(c1)C1NC(O)Cc2c1cc(OC)c(c2)OC","C18H21N1O4",1.897,0,315.147058162,316.154334614,338.136279242,333.18088372,314.13978171,374.160911077999]
["BTM9795",null,null,"AUIGCWIJZXIDAS-AKHYSSRDSA-O","InChI=1S/C33H36Cl2N4O5S/c1-3-37-30-20-25(24-10-5-4-6-11-24)14-15-31(30)44-33(37)13-9-12-32-38(16-7-8-19-45(42,43)36-23(2)41)28-21-26(34)27(35)22-29(28)39(32)17-18-40/h4-6,9-15,20-22,33,40H,3,7-8,16-19H2,1-2H3,(H,36,41)/p+1/b13-9+,32-12?","OCCn1c(=C/C=C/C2Oc3c(N2CC)cc(cc3)c2ccccc2)n(c2c1cc(Cl)c(c2)Cl)CCCCS(=O)(=O)[NH+]=C(O)C","BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",76544,"2-[3-[1-[4-[(acetamido)sulphonyl]butyl]-5,6-dichloro-3-ethyl-1,3-dihydro-2H-benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-5-phenylbenzoxazolium bromide","53014-11-2","HPQIJDMWSJYDCA-UHFFFAOYSA-O","AUIGCWIJZXIDAS-AKHYSSRDSA-N","InChI=1S/C33H36Cl2N4O5S/c1-3-37-30-20-25(24-10-5-4-6-11-24)14-15-31(30)44-33(37)13-9-12-32-38(16-7-8-19-45(42,43)36-23(2)41)28-21-26(34)27(35)22-29(28)39(32)17-18-40/h4-6,9-15,20-22,33,40H,3,7-8,16-19H2,1-2H3,(H,36,41)/b13-9+,32-12?","OCCn1c(=C/C=C/C2Oc3c(N2CC)cc(cc3)c2ccccc2)n(c2c1cc(Cl)c(c2)Cl)CCCCS(=O)(=O)N=C(O)C","AUIGCWIJZXIDAS-UHFFFAOYSA-N","InChI=1S/C33H36Cl2N4O5S/c1-3-37-30-20-25(24-10-5-4-6-11-24)14-15-31(30)44-33(37)13-9-12-32-38(16-7-8-19-45(42,43)36-23(2)41)28-21-26(34)27(35)22-29(28)39(32)17-18-40/h4-6,9-15,20-22,33,40H,3,7-8,16-19H2,1-2H3,(H,36,41)","OCCn1c(=CC=CC2Oc3c(N2CC)cc(cc3)c2ccccc2)n(c2c1cc(Cl)c(c2)Cl)CCCCS(=O)(=O)N=C(O)C","C33H36Cl2N4O5S1",8.73899999999999,0,670.178346442,671.185622894,693.167567522,688.212172,669.17106999,729.192199358]
["BTM10121",null,null,"AVAWNWBVOBSJAX-PNHLSOANSA-N","InChI=1S/C29H35NO3/c1-6-24(21-9-7-20(8-10-21)19(2)3)27(22-11-13-23(31)14-12-22)25-15-16-26(29-28(25)33-29)32-18-17-30(4)5/h7-16,19,28-29,31H,6,17-18H2,1-5H3/b27-24-","CC/C(=C(/C1=CC=C(C2C1O2)OCCN(C)C)\\c1ccc(cc1)O)/c1ccc(cc1)C(C)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C9;CYP2C19;CYP3A4",13455,"2-(4-(1-(4-hydroxyphenyl)-2-(4-isopropylphenyl)-1-butenyl)phenoxy)-N,N-dimethylethylamine","129612-87-9","FVVPWVFWOOMXEZ-UHFFFAOYSA-N","AVAWNWBVOBSJAX-PNHLSOANSA-N","InChI=1S/C29H35NO3/c1-6-24(21-9-7-20(8-10-21)19(2)3)27(22-11-13-23(31)14-12-22)25-15-16-26(29-28(25)33-29)32-18-17-30(4)5/h7-16,19,28-29,31H,6,17-18H2,1-5H3/b27-24-","CC/C(=C(/C1=CC=C(C2C1O2)OCCN(C)C)\\c1ccc(cc1)O)/c1ccc(cc1)C(C)C","AVAWNWBVOBSJAX-UHFFFAOYSA-N","InChI=1S/C29H35NO3/c1-6-24(21-9-7-20(8-10-21)19(2)3)27(22-11-13-23(31)14-12-22)25-15-16-26(29-28(25)33-29)32-18-17-30(4)5/h7-16,19,28-29,31H,6,17-18H2,1-5H3","CCC(=C(C1=CC=C(C2C1O2)OCCN(C)C)c1ccc(cc1)O)c1ccc(cc1)C(C)C","C29H35N1O3",6.199,0,445.26169399,446.268970442,468.25091507,463.295519548,444.254417538,504.275546906]
["BTM10452",null,null,"AVTFOZXEZXZORN-UHFFFAOYSA-N","InChI=1S/C16H22ClN3O3/c1-23-12-7-10(18)14(17)15(21)13(12)16(22)19-11-4-6-20-5-2-3-9(11)8-20/h7,9,11,21H,2-6,8,18H2,1H3,(H,19,22)","COc1cc(N)c(c(c1C(=NC1CCN2CC1CCC2)O)O)Cl","BTMR1045;BTMR1040","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2B6",7364,"RENZAPRIDE","112727-80-7","GZSKEXSLDPEFPT-UHFFFAOYSA-N","AVTFOZXEZXZORN-UHFFFAOYSA-N","InChI=1S/C16H22ClN3O3/c1-23-12-7-10(18)14(17)15(21)13(12)16(22)19-11-4-6-20-5-2-3-9(11)8-20/h7,9,11,21H,2-6,8,18H2,1H3,(H,19,22)","COc1cc(N)c(c(c1C(=NC1CCN2CC1CCC2)O)O)Cl","AVTFOZXEZXZORN-UHFFFAOYSA-N","InChI=1S/C16H22ClN3O3/c1-23-12-7-10(18)14(17)15(21)13(12)16(22)19-11-4-6-20-5-2-3-9(11)8-20/h7,9,11,21H,2-6,8,18H2,1H3,(H,19,22)","COc1cc(N)c(c(c1C(=NC1CCN2CC1CCC2)O)O)Cl","C16H22Cl1N3O3",2.42999999999999,0,339.134969304,340.142245756,362.124190384,357.168794862,338.127692852,398.14882222]
["BTM10782",null,null,"AWLDHIZOXYJZCS-PFMFTVBESA-N","InChI=1S/C28H35N3O8/c1-16(2)26-18(4)7-9-23(34)29-11-5-6-17(3)12-19(32)13-20(33)14-24-30-21(15-38-24)27(36)31-22(28(37)39-26)8-10-25(31)35/h5-9,12,15-16,18-19,25-26,32,35H,10-11,13-14H2,1-4H3,(H,29,34)/b6-5+,9-7+,17-12+","OC1=NC/C=C/C(=C/C(O)CC(=O)Cc2nc(C(=O)N3C(=CCC3O)C(=O)OC(C(/C=C/1)C)C(C)C)co2)/C","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP3A4",36615,"Virginiamycin M1","21411-53-0","DAIKHDNSXMZDCU-UHFFFAOYSA-N","AWLDHIZOXYJZCS-UHFFFAOYSA-N","InChI=1S/C28H35N3O8/c1-16(2)26-18(4)7-9-23(34)29-11-5-6-17(3)12-19(32)13-20(33)14-24-30-21(15-38-24)27(36)31-22(28(37)39-26)8-10-25(31)35/h5-9,12,15-16,18-19,25-26,32,35H,10-11,13-14H2,1-4H3,(H,29,34)","OC1=NCC=CC(=CC(O)CC(=O)Cc2nc(C(=O)N3C(=CCC3O)C(=O)OC(C(C=C1)C)C(C)C)co2)C","AWLDHIZOXYJZCS-UHFFFAOYSA-N","InChI=1S/C28H35N3O8/c1-16(2)26-18(4)7-9-23(34)29-11-5-6-17(3)12-19(32)13-20(33)14-24-30-21(15-38-24)27(36)31-22(28(37)39-26)8-10-25(31)35/h5-9,12,15-16,18-19,25-26,32,35H,10-11,13-14H2,1-4H3,(H,29,34)","OC1=NCC=CC(=CC(O)CC(=O)Cc2nc(C(=O)N3C(=CCC3O)C(=O)OC(C(C=C1)C)C(C)C)co2)C","C28H35N3O8",1.297,0,541.24241511,542.249691562,564.23163619,559.276240668,540.235138658,600.256268025999]
["BTM11110",null,null,"AXBRKOGITGPCJU-UHFFFAOYSA-N","InChI=1S/C32H18N2O3/c35-31-24(17-9-2-1-3-10-17)25-18-11-4-6-14-21(18)34-28(25)29-26(19-12-5-7-15-22(19)33(29)31)27(32(34)36)20-13-8-16-23-30(20)37-23/h1-16,23,30H","O=c1c(C2=CC=CC3C2O3)c2c3c4n1c1ccccc1c4c(c(=O)n3c1c2cccc1)c1ccccc1","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP3A4",95758,"Diindolo[3,2,1-de:3',2',1'-ij][1,5]naphthyridine-6,13-dione, 7,14-diphenyl-","6417-51-2","GUBZLBFYUBKAGY-UHFFFAOYSA-N","AXBRKOGITGPCJU-UHFFFAOYSA-N","InChI=1S/C32H18N2O3/c35-31-24(17-9-2-1-3-10-17)25-18-11-4-6-14-21(18)34-28(25)29-26(19-12-5-7-15-22(19)33(29)31)27(32(34)36)20-13-8-16-23-30(20)37-23/h1-16,23,30H","O=c1c(C2=CC=CC3C2O3)c2c3c4n1c1ccccc1c4c(c(=O)n3c1c2cccc1)c1ccccc1","AXBRKOGITGPCJU-UHFFFAOYSA-N","InChI=1S/C32H18N2O3/c35-31-24(17-9-2-1-3-10-17)25-18-11-4-6-14-21(18)34-28(25)29-26(19-12-5-7-15-22(19)33(29)31)27(32(34)36)20-13-8-16-23-30(20)37-23/h1-16,23,30H","O=c1c(C2=CC=CC3C2O3)c2c3c4n1c1ccccc1c4c(c(=O)n3c1c2cccc1)c1ccccc1","C32H18N2O3",7.117,0,478.131742456,479.139018908,501.120963536,496.165568014,477.124466004,537.145595372]
["BTM11355",null,null,"AXOAMHBHAZYASV-UHFFFAOYSA-N","InChI=1S/C23H29NO2/c1-2-3-4-5-6-7-8-9-16-25-20-13-10-18(11-14-20)21-15-12-19(17-24)22-23(21)26-22/h10-15,22-23H,2-9,16H2,1H3","CCCCCCCCCCOc1ccc(cc1)C1=CC=C(C2C1O2)C#N","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",108937,"[1,1'-Biphenyl]-4-carbonitrile, 4'-(decyloxy)-","70247-25-5","VCYXELFOIWRYLA-UHFFFAOYSA-N","AXOAMHBHAZYASV-UHFFFAOYSA-N","InChI=1S/C23H29NO2/c1-2-3-4-5-6-7-8-9-16-25-20-13-10-18(11-14-20)21-15-12-19(17-24)22-23(21)26-22/h10-15,22-23H,2-9,16H2,1H3","CCCCCCCCCCOc1ccc(cc1)C1=CC=C(C2C1O2)C#N","AXOAMHBHAZYASV-UHFFFAOYSA-N","InChI=1S/C23H29NO2/c1-2-3-4-5-6-7-8-9-16-25-20-13-10-18(11-14-20)21-15-12-19(17-24)22-23(21)26-22/h10-15,22-23H,2-9,16H2,1H3","CCCCCCCCCCOc1ccc(cc1)C1=CC=C(C2C1O2)C#N","C23H29N1O2",6.26999999999999,0,351.219829178,352.22710563,374.209050258,369.253654736,350.212552726,410.233682093999]
["BTM11470",null,null,"AXUOTNZEDMBKCN-UHFFFAOYSA-N","InChI=1S/C15H14N4O2/c1-18-15(13-7-3-2-5-12(13)10-20)16-14(17-18)11-6-4-8-19(21)9-11/h2-9,20H,10H2,1H3","OCc1ccccc1c1nc(nn1C)c1cccn(=O)c1","BTMR0096","Pyridine N-oxidation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",77336,"1-methyl-3-(3-pyridyl)-5-(2-hydroxymethylphenyl)-1H-1,2,4-triazole","53415-46-6","UDBQGHIODMCIFZ-UHFFFAOYSA-N","AXUOTNZEDMBKCN-UHFFFAOYSA-N","InChI=1S/C15H14N4O2/c1-18-15(13-7-3-2-5-12(13)10-20)16-14(17-18)11-6-4-8-19(21)9-11/h2-9,20H,10H2,1H3","OCc1ccccc1c1nc(nn1C)c1cccn(=O)c1","AXUOTNZEDMBKCN-UHFFFAOYSA-N","InChI=1S/C15H14N4O2/c1-18-15(13-7-3-2-5-12(13)10-20)16-14(17-18)11-6-4-8-19(21)9-11/h2-9,20H,10H2,1H3","OCc1ccccc1c1nc(nn1C)c1cccn(=O)c1","C15H14N4O2",2.869,0,282.111675728,283.11895218,305.100896808,300.145501286,281.104399276,341.125528644]
["BTM11798","N-propan-2-yl-N-prop-1-en-2-ylcarbamoyl chloride",null,"AYMCRYGRXPAELG-UHFFFAOYSA-N","InChI=1S/C7H12ClNO/c1-5(2)9(6(3)4)7(8)10/h6H,1H2,2-4H3","CC(N(C(=O)Cl)C(=C)C)C","BTMR1190","Terminal desaturation","CYP2A6;CYP2C9;CYP2D6;CYP3A4",32342,"Diisopropylcarbamoyl chloride","19009-39-3","RSAFAYLZKCYUQW-UHFFFAOYSA-N","AYMCRYGRXPAELG-UHFFFAOYSA-N","InChI=1S/C7H12ClNO/c1-5(2)9(6(3)4)7(8)10/h6H,1H2,2-4H3","CC(N(C(=O)Cl)C(=C)C)C","AYMCRYGRXPAELG-UHFFFAOYSA-N","InChI=1S/C7H12ClNO/c1-5(2)9(6(3)4)7(8)10/h6H,1H2,2-4H3","CC(N(C(=O)Cl)C(=C)C)C","C7H12Cl1N1O1",1.82,0,161.060741724,162.068018176,184.049962804,179.094567282,160.053465272,220.07459464]
["BTM12135",null,null,"AZDOTVNBNQUFOE-VHEBQXMUSA-N","InChI=1S/C16H13N3O7S2/c17-9-1-3-10(4-2-9)18-19-11-5-14-13(15(20)6-11)7-12(27(21,22)23)8-16(14)28(24,25)26/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)/b19-18+","Nc1ccc(cc1)/N=N/c1cc(O)c2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",91095,"7-[(4-aminophenyl)azo]naphthalene-1,3-disulphonic acid","61827-77-8","QSKBOKGWPXTVNO-UHFFFAOYSA-N","AZDOTVNBNQUFOE-VHEBQXMUSA-N","InChI=1S/C16H13N3O7S2/c17-9-1-3-10(4-2-9)18-19-11-5-14-13(15(20)6-11)7-12(27(21,22)23)8-16(14)28(24,25)26/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)/b19-18+","Nc1ccc(cc1)/N=N/c1cc(O)c2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O","AZDOTVNBNQUFOE-UHFFFAOYSA-N","InChI=1S/C16H13N3O7S2/c17-9-1-3-10(4-2-9)18-19-11-5-14-13(15(20)6-11)7-12(27(21,22)23)8-16(14)28(24,25)26/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)","Nc1ccc(cc1)N=Nc1cc(O)c2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O","C16H13N3O7S2",1.371,0,423.019491246,424.026767698,446.008712326,441.053316804,422.012214794,482.033344161999]
["BTM12462",null,null,"AZUKBEYFKOJTIF-UHFFFAOYSA-N","InChI=1S/C14H13ClO6S/c1-22(20,21)10-6-5-7(12(15)14(10)19)13(18)11-8(16)3-2-4-9(11)17/h5-6,11,19H,2-4H2,1H3","O=C(c1ccc(c(c1Cl)O)S(=O)(=O)C)C1C(=O)CCCC1=O","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",143533,"sulcotrione","99105-77-8","PQTBTIFWAXVEPB-UHFFFAOYSA-N","AZUKBEYFKOJTIF-UHFFFAOYSA-N","InChI=1S/C14H13ClO6S/c1-22(20,21)10-6-5-7(12(15)14(10)19)13(18)11-8(16)3-2-4-9(11)17/h5-6,11,19H,2-4H2,1H3","O=C(c1ccc(c(c1Cl)O)S(=O)(=O)C)C1C(=O)CCCC1=O","AZUKBEYFKOJTIF-UHFFFAOYSA-N","InChI=1S/C14H13ClO6S/c1-22(20,21)10-6-5-7(12(15)14(10)19)13(18)11-8(16)3-2-4-9(11)17/h5-6,11,19H,2-4H2,1H3","O=C(c1ccc(c(c1Cl)O)S(=O)(=O)C)C1C(=O)CCCC1=O","C14H13Cl1O6S1",1.372,0,344.012136576,345.019413028,367.001357656,362.045962134,343.004860124,403.025989492]
["BTM12796",null,null,"BAMSWNRPJQIHGW-UHFFFAOYSA-N","InChI=1S/C13H19N3O2/c1-13(2,8-17)7-16-12(18)9-3-4-11(15)10(5-9)6-14/h3-5,12,16-18H,7-8,15H2,1-2H3","OCC(CNC(c1ccc(c(c1)C#N)N)O)(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",78980,"Cimbuterol","54239-39-3","BFJCOXKXNAFGAP-UHFFFAOYSA-N","BAMSWNRPJQIHGW-UHFFFAOYSA-N","InChI=1S/C13H19N3O2/c1-13(2,8-17)7-16-12(18)9-3-4-11(15)10(5-9)6-14/h3-5,12,16-18H,7-8,15H2,1-2H3","OCC(CNC(c1ccc(c(c1)C#N)N)O)(C)C","BAMSWNRPJQIHGW-UHFFFAOYSA-N","InChI=1S/C13H19N3O2/c1-13(2,8-17)7-16-12(18)9-3-4-11(15)10(5-9)6-14/h3-5,12,16-18H,7-8,15H2,1-2H3","OCC(CNC(c1ccc(c(c1)C#N)N)O)(C)C","C13H19N3O2",0.311999999999999,0,249.147726878,250.15500333,272.136947958,267.181552436,248.140450426,308.161579794]
["BTM13126",null,null,"BBDFNYGLZSIDCV-UHFFFAOYSA-N","InChI=1S/C42H25N3O7/c46-31-21-30(34-35(36(31)45-42(52)23-13-5-2-6-14-23)38(48)25-16-8-7-15-24(25)37(34)47)43-28-19-9-17-26-32(28)39(49)27-18-10-20-29(33(27)40(26)50)44-41(51)22-11-3-1-4-12-22/h1-21,43,46H,(H,44,51)(H,45,52)","O=C1c2cccc(c2C(=O)c2c1c(ccc2)N=C(c1ccccc1)O)Nc1cc(O)c(c2c1C(=O)c1ccccc1C2=O)N=C(c1ccccc1)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP3A4",13139,"Benzamide, N-[4-[[5-(benzoylamino)-9,10-dihydro-9,10-dioxo-1-anthracenyl]amino]-9,10-dihydro-9,10-dioxo-1-anthracenyl]-","128-89-2","HZCNWAWXJDZEHZ-UHFFFAOYSA-N","BBDFNYGLZSIDCV-UHFFFAOYSA-N","InChI=1S/C42H25N3O7/c46-31-21-30(34-35(36(31)45-42(52)23-13-5-2-6-14-23)38(48)25-16-8-7-15-24(25)37(34)47)43-28-19-9-17-26-32(28)39(49)27-18-10-20-29(33(27)40(26)50)44-41(51)22-11-3-1-4-12-22/h1-21,43,46H,(H,44,51)(H,45,52)","O=C1c2cccc(c2C(=O)c2c1c(ccc2)N=C(c1ccccc1)O)Nc1cc(O)c(c2c1C(=O)c1ccccc1C2=O)N=C(c1ccccc1)O","BBDFNYGLZSIDCV-UHFFFAOYSA-N","InChI=1S/C42H25N3O7/c46-31-21-30(34-35(36(31)45-42(52)23-13-5-2-6-14-23)38(48)25-16-8-7-15-24(25)37(34)47)43-28-19-9-17-26-32(28)39(49)27-18-10-20-29(33(27)40(26)50)44-41(51)22-11-3-1-4-12-22/h1-21,43,46H,(H,44,51)(H,45,52)","O=C1c2cccc(c2C(=O)c2c1c(ccc2)N=C(c1ccccc1)O)Nc1cc(O)c(c2c1C(=O)c1ccccc1C2=O)N=C(c1ccccc1)O","C42H25N3O7",7.54599999999999,0,683.16925017,684.176526622,706.15847125,701.203075728,682.161973718,742.183103086]
["BTM13452",null,null,"BBUGNPPHMTXGBF-UHFFFAOYSA-N","InChI=1S/C24H26Cl2N4O10S/c25-10-5-15-22(40-15)20(26)21(10)30-12-6-16(14(31)3-9(12)4-18(33)34)41-8-13(23(37)28-7-19(35)36)29-17(32)2-1-11(27)24(38)39/h3,5-6,11,13,15,22,30-31H,1-2,4,7-8,27H2,(H,28,37)(H,29,32)(H,33,34)(H,35,36)(H,38,39)","OC(=NC(C(=NCC(=O)O)O)CSc1cc(NC2=C(Cl)C3C(C=C2Cl)O3)c(cc1O)CC(=O)O)CCC(C(=O)O)N","BTMR1028","Epoxidation of arene","CYP2B6;CYP2C8;CYP2C9;CYP3A4",144922,"5-Hydroxy-4-(glutathion-S-yl)-diclofenac","NA","WKRGHIVLZXCMFQ-UHFFFAOYSA-N","MFYDAKXWEMBBPC-OFWBYEQRSA-N","InChI=1S/C24H26Cl2N4O10S/c25-10-5-15-22(40-15)20(26)21(10)30-12-6-16(14(31)3-9(12)4-18(33)34)41-8-13(23(37)28-7-19(35)36)29-17(32)2-1-11(27)24(38)39/h3,5-6,11,13,15,20,22,31H,1-2,4,7-8,27H2,(H,28,37)(H,29,32)(H,33,34)(H,35,36)(H,38,39)/b30-21-","OC(=O)CN=C(C(N=C(CCC(C(=O)O)N)O)CSc1cc(/N=C\\2/C(=CC3C(C2Cl)O3)Cl)c(cc1O)CC(=O)O)O","MFYDAKXWEMBBPC-UHFFFAOYSA-N","InChI=1S/C24H26Cl2N4O10S/c25-10-5-15-22(40-15)20(26)21(10)30-12-6-16(14(31)3-9(12)4-18(33)34)41-8-13(23(37)28-7-19(35)36)29-17(32)2-1-11(27)24(38)39/h3,5-6,11,13,15,20,22,31H,1-2,4,7-8,27H2,(H,28,37)(H,29,32)(H,33,34)(H,35,36)(H,38,39)","OC(=O)CN=C(C(N=C(CCC(C(=O)O)N)O)CSc1cc(N=C2C(=CC3C(C2Cl)O3)Cl)c(cc1O)CC(=O)O)O","C24H26Cl2N4O10S1",-2.831,0,632.074669222,633.081945674,655.063890302,650.10849478,631.06739277,691.088522138]
["BTM13784",null,null,"BCKOKHITYHYPTP-UHFFFAOYSA-N","InChI=1S/C10H12O4/c1-13-7-4-6(2-3-9(11)12)5-8-10(7)14-8/h4-5,8,10H,2-3H2,1H3,(H,11,12)","COC1=CC(=CC2C1O2)CCC(=O)O","BTMR1028","Epoxidation of arene","CYP2C9",4067,"3-(m-Methoxyphenyl)propionic acid","10516-71-9","BJJQJLOZWBZEGA-UHFFFAOYSA-N","BCKOKHITYHYPTP-UHFFFAOYSA-N","InChI=1S/C10H12O4/c1-13-7-4-6(2-3-9(11)12)5-8-10(7)14-8/h4-5,8,10H,2-3H2,1H3,(H,11,12)","COC1=CC(=CC2C1O2)CCC(=O)O","BCKOKHITYHYPTP-UHFFFAOYSA-N","InChI=1S/C10H12O4/c1-13-7-4-6(2-3-9(11)12)5-8-10(7)14-8/h4-5,8,10H,2-3H2,1H3,(H,11,12)","COC1=CC(=CC2C1O2)CCC(=O)O","C10H12O4",0.136,0,196.073558864,197.080835316,219.062779944,214.107384422,195.066282412,255.087411779999]
["BTM14111","2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetaldehyde",null,"BDCJKBMEWCSDLU-UHFFFAOYSA-N","InChI=1S/C19H21ClN2O/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)22-12-10-21(11-13-22)14-15-23/h1-9,15,19H,10-14H2","O=CCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1","BTMR1129","O-Dealkylation of dialkylether","CYP2C9;CYP2D6;CYP3A4;CYP1A2;CYP2C19","116849;78067;116850;123668;13624","2-[2-[4-[(4-chlorophenyl)benzyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)butyrate dihydrochloride;4-(4-chlorobenzhydryl)-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]piperazinediylium maleate;2-(3-benzoylphenyl)propionoyl 2-[2-[4-[(4-chlorophenyl)benzyl]piperazin-1-yl]ethoxy]ethyl maleate;Cetirizine;Levocetirizine","76823-79-5;53859-10-2;76823-83-1;83881-51-0;130018-77-8","AWIJFZONPMDFGE-UHFFFAOYSA-N;VUFOCTSXHUWGPW-UHFFFAOYSA-N;YCPBRLPCFYPPBB-UHFFFAOYSA-N;ZKLPARSLTMPFCP-UHFFFAOYSA-N","BDCJKBMEWCSDLU-UHFFFAOYSA-N","InChI=1S/C19H21ClN2O/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)22-12-10-21(11-13-22)14-15-23/h1-9,15,19H,10-14H2","O=CCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1","BDCJKBMEWCSDLU-UHFFFAOYSA-N","InChI=1S/C19H21ClN2O/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)22-12-10-21(11-13-22)14-15-23/h1-9,15,19H,10-14H2","O=CCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1","C19H21Cl1N2O1",3.409,0,328.134241022,329.141517474,351.123462102,346.16806658,327.12696457,387.148093938]
["BTM14443",null,null,"BDVJNWYWBMTJGQ-UHFFFAOYSA-N","InChI=1S/C34H36N2O5/c1-5-36(18-17-21(2)3)24-15-16-27-30(19-24)41-32-28(34(27,40)26-14-10-9-13-25(26)33(38)39)20-29(22(4)31(32)37)35-23-11-7-6-8-12-23/h6-16,19-21,35,37,40H,5,17-18H2,1-4H3,(H,38,39)","CCN(c1ccc2c(c1)Oc1c(C2(O)c2ccccc2C(=O)O)cc(c(c1O)C)Nc1ccccc1)CCC(C)C","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP2D6;CYP3A4",144691,"Pigment and dye","NA","DPQBTFMVZGXDOO-UHFFFAOYSA-N","BDVJNWYWBMTJGQ-UHFFFAOYSA-N","InChI=1S/C34H36N2O5/c1-5-36(18-17-21(2)3)24-15-16-27-30(19-24)41-32-28(34(27,40)26-14-10-9-13-25(26)33(38)39)20-29(22(4)31(32)37)35-23-11-7-6-8-12-23/h6-16,19-21,35,37,40H,5,17-18H2,1-4H3,(H,38,39)","CCN(c1ccc2c(c1)Oc1c(C2(O)c2ccccc2C(=O)O)cc(c(c1O)C)Nc1ccccc1)CCC(C)C","BDVJNWYWBMTJGQ-UHFFFAOYSA-N","InChI=1S/C34H36N2O5/c1-5-36(18-17-21(2)3)24-15-16-27-30(19-24)41-32-28(34(27,40)26-14-10-9-13-25(26)33(38)39)20-29(22(4)31(32)37)35-23-11-7-6-8-12-23/h6-16,19-21,35,37,40H,5,17-18H2,1-4H3,(H,38,39)","CCN(c1ccc2c(c1)Oc1c(C2(O)c2ccccc2C(=O)O)cc(c(c1O)C)Nc1ccccc1)CCC(C)C","C34H36N2O5",7.081,0,552.262422272,553.269698724,575.251643352,570.29624783,551.25514582,611.276275188]
["BTM14774",null,null,"BENMCDAWHQSWBT-UHFFFAOYSA-N","InChI=1S/C22H31ClO/c23-22-15-18(10-5-9-17-7-3-1-2-4-8-17)13-14-21(22)19-11-6-12-20(24)16-19/h5,10,13-15,17,19-20,24H,1-4,6-9,11-12,16H2","OC1CCCC(C1)c1ccc(cc1Cl)C=CCC1CCCCCC1","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",18429,"3-(hexahydroazepin-1-yl)-1-(3-chloro-4-cyclohexylphenyl)-1-propene hydrochloride","139592-99-7","NDXQJQCGBAIFER-UHFFFAOYSA-N","BENMCDAWHQSWBT-UHFFFAOYSA-N","InChI=1S/C22H31ClO/c23-22-15-18(10-5-9-17-7-3-1-2-4-8-17)13-14-21(22)19-11-6-12-20(24)16-19/h5,10,13-15,17,19-20,24H,1-4,6-9,11-12,16H2","OC1CCCC(C1)c1ccc(cc1Cl)C=CCC1CCCCCC1","BENMCDAWHQSWBT-UHFFFAOYSA-N","InChI=1S/C22H31ClO/c23-22-15-18(10-5-9-17-7-3-1-2-4-8-17)13-14-21(22)19-11-6-12-20(24)16-19/h5,10,13-15,17,19-20,24H,1-4,6-9,11-12,16H2","OC1CCCC(C1)c1ccc(cc1Cl)C=CCC1CCCCCC1","C22H31Cl1O1",8.269,0,346.206343322,347.213619774,369.195564402,364.24016888,345.19906687,405.220196237999]
["BTM15102",null,null,"BFGAFQUXPTXGCK-CYYJNZCTSA-N","InChI=1S/C23H16ClN3O3/c24-19-13-16(28)10-11-20(19)26-27-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)25-15-7-2-1-3-8-15/h1-13,28-29H,(H,25,30)/b27-26+","Oc1ccc(c(c1)Cl)/N=N/c1c(O)c(cc2c1cccc2)C(=Nc1ccccc1)O","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2B6;CYP2C9;CYP2C19;CYP3A4",95619,"4-[(2-chlorophenyl)azo]-3-hydroxy-N-phenylnaphthalene-2-carboxamide","6410-26-0","XNANGTRPTFPPPE-UHFFFAOYSA-N","BFGAFQUXPTXGCK-CYYJNZCTSA-N","InChI=1S/C23H16ClN3O3/c24-19-13-16(28)10-11-20(19)26-27-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)25-15-7-2-1-3-8-15/h1-13,28-29H,(H,25,30)/b27-26+","Oc1ccc(c(c1)Cl)/N=N/c1c(O)c(cc2c1cccc2)C(=Nc1ccccc1)O","BFGAFQUXPTXGCK-UHFFFAOYSA-N","InChI=1S/C23H16ClN3O3/c24-19-13-16(28)10-11-20(19)26-27-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)25-15-7-2-1-3-8-15/h1-13,28-29H,(H,25,30)","Oc1ccc(c(c1)Cl)N=Nc1c(O)c(cc2c1cccc2)C(=Nc1ccccc1)O","C23H16Cl1N3O3",6.918,0,417.088019112,418.095295564,440.077240192,435.12184467,416.08074266,476.101872027999]
["BTM15127",null,null,"BFHGRIZQMBUXCS-UHFFFAOYSA-N","InChI=1S/C14H22O2/c1-3-5-7-10(6-4-2)13-11(15)8-9-12-14(13)16-12/h8-10,12,14-15H,3-7H2,1-2H3","CCCCC(C1=C(O)C=CC2C1O2)CCC","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",61199,"Phenol, 2-(1-propylpentyl)-","37631-10-0","RBSPWYFBQCZMNZ-UHFFFAOYSA-N","HKLSNNWYNZCZKX-UHFFFAOYSA-N","InChI=1S/C14H22O2/c1-3-5-7-10(6-4-2)13-11(15)8-9-12-14(13)16-12/h8-10,12-14H,3-7H2,1-2H3","CCCCC(C1C(=O)C=CC2C1O2)CCC","HKLSNNWYNZCZKX-UHFFFAOYSA-N","InChI=1S/C14H22O2/c1-3-5-7-10(6-4-2)13-11(15)8-9-12-14(13)16-12/h8-10,12-14H,3-7H2,1-2H3","CCCCC(C1C(=O)C=CC2C1O2)CCC","C14H22O2",4.034,0,222.161979944,223.169256396,245.151201024,240.195805502,221.154703492,281.175832859999]
["BTM15457","N-(3-hydroxy-2-methylphenyl)acetamide",null,"BFZGSYWQSPOVCP-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c1-6-8(10-7(2)11)4-3-5-9(6)12/h3-5,12H,1-2H3,(H,10,11)","CC(=Nc1cccc(c1C)O)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2D6;CYP3A4",9855,"2`-Methylacetanilide|o-Acetotoluidide|N-(2-methylphenyl)acetamide","120-66-1","BPEXTIMJLDWDTL-UHFFFAOYSA-N","BFZGSYWQSPOVCP-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c1-6-8(10-7(2)11)4-3-5-9(6)12/h3-5,12H,1-2H3,(H,10,11)","CC(=Nc1cccc(c1C)O)O","BFZGSYWQSPOVCP-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c1-6-8(10-7(2)11)4-3-5-9(6)12/h3-5,12H,1-2H3,(H,10,11)","CC(=Nc1cccc(c1C)O)O","C9H11N1O2",1.398,0,165.078978602,166.086255054,188.068199682,183.11280416,164.07170215,224.092831517999]
["BTM15784",null,null,"BGRQBLWITPOFTC-FMWAKIAMSA-N","InChI=1S/C28H26N6O4S/c1-18-15-20(30-19(2)5-4-14-29)8-11-26(18)32-34-27-12-13-28(25-17-22(35)9-10-24(25)27)33-31-21-6-3-7-23(16-21)39(36,37)38/h3,6-13,15-17,19,30,35H,4-5H2,1-2H3,(H,36,37,38)/b33-31+,34-32+","N#CCCC(Nc1ccc(c(c1)C)/N=N/c1ccc(c2c1ccc(c2)O)/N=N/c1cccc(c1)S(=O)(=O)O)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",128158,"Sodium m-[[4-[[4-[(2-cyanoethyl)ethylamino]-o-tolyl]azo]-1-naphthyl]azo]benzenesulphonate","85536-95-4","NXOPRSHJERDUGT-UHFFFAOYSA-N","BGRQBLWITPOFTC-FMWAKIAMSA-N","InChI=1S/C28H26N6O4S/c1-18-15-20(30-19(2)5-4-14-29)8-11-26(18)32-34-27-12-13-28(25-17-22(35)9-10-24(25)27)33-31-21-6-3-7-23(16-21)39(36,37)38/h3,6-13,15-17,19,30,35H,4-5H2,1-2H3,(H,36,37,38)/b33-31+,34-32+","N#CCCC(Nc1ccc(c(c1)C)/N=N/c1ccc(c2c1ccc(c2)O)/N=N/c1cccc(c1)S(=O)(=O)O)C","BGRQBLWITPOFTC-UHFFFAOYSA-N","InChI=1S/C28H26N6O4S/c1-18-15-20(30-19(2)5-4-14-29)8-11-26(18)32-34-27-12-13-28(25-17-22(35)9-10-24(25)27)33-31-21-6-3-7-23(16-21)39(36,37)38/h3,6-13,15-17,19,30,35H,4-5H2,1-2H3,(H,36,37,38)","N#CCCC(Nc1ccc(c(c1)C)N=Nc1ccc(c2c1ccc(c2)O)N=Nc1cccc(c1)S(=O)(=O)O)C","C28H26N6O4S1",6.053,0,542.173624102,543.180900554,565.162845182,560.20744966,541.16634765,601.187477018]
["BTM16115",null,null,"BHJIGAHKSDUPSS-UHFFFAOYSA-N","InChI=1S/C31H30N4O9/c36-27-22-26(32-15-33-27)35(16-34-22)28-25(44-30(38)18-10-5-2-6-11-18)24(43-31(39)19-12-7-13-20-23(19)41-20)21(42-28)14-40-29(37)17-8-3-1-4-9-17/h1-13,20-26,28,32,34H,14-16H2,(H,33,36)","O=C(C1=CC=CC2C1O2)OC1C(COC(=O)c2ccccc2)OC(C1OC(=O)c1ccccc1)N1CNC2C1NCN=C2O","BTMR1028","Epoxidation of arene","CYP3A4",100042,"Inosine 2',3',5'-tribenzoate","6741-88-4","HYIROYSRWYWYBO-UHFFFAOYSA-N","BHJIGAHKSDUPSS-UHFFFAOYSA-N","InChI=1S/C31H30N4O9/c36-27-22-26(32-15-33-27)35(16-34-22)28-25(44-30(38)18-10-5-2-6-11-18)24(43-31(39)19-12-7-13-20-23(19)41-20)21(42-28)14-40-29(37)17-8-3-1-4-9-17/h1-13,20-26,28,32,34H,14-16H2,(H,33,36)","O=C(C1=CC=CC2C1O2)OC1C(COC(=O)c2ccccc2)OC(C1OC(=O)c1ccccc1)N1CNC2C1NCN=C2O","BHJIGAHKSDUPSS-UHFFFAOYSA-N","InChI=1S/C31H30N4O9/c36-27-22-26(32-15-33-27)35(16-34-22)28-25(44-30(38)18-10-5-2-6-11-18)24(43-31(39)19-12-7-13-20-23(19)41-20)21(42-28)14-40-29(37)17-8-3-1-4-9-17/h1-13,20-26,28,32,34H,14-16H2,(H,33,36)","O=C(C1=CC=CC2C1O2)OC1C(COC(=O)c2ccccc2)OC(C1OC(=O)c1ccccc1)N1CNC2C1NCN=C2O","C31H30N4O9",2.851,0,602.20127858,603.208555032,625.19049966,620.235104138,601.194002128,661.215131495999]
["BTM16441",null,null,"BIAISZMOMXURFX-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-10-7-13(17)12(15(5,6)9-16)8-11(10)14(2,3)4/h7-8,16-17H,9H2,1-6H3","OCC(c1cc(c(cc1O)C)C(C)(C)C)(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",71352,"4,6-Di-tert-butyl-m-cresol","497-39-2","WYSSJDOPILWQDC-UHFFFAOYSA-N","BIAISZMOMXURFX-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-10-7-13(17)12(15(5,6)9-16)8-11(10)14(2,3)4/h7-8,16-17H,9H2,1-6H3","OCC(c1cc(c(cc1O)C)C(C)(C)C)(C)C","BIAISZMOMXURFX-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-10-7-13(17)12(15(5,6)9-16)8-11(10)14(2,3)4/h7-8,16-17H,9H2,1-6H3","OCC(c1cc(c(cc1O)C)C(C)(C)C)(C)C","C15H24O2",3.711,0,236.177630008,237.18490646,259.166851088,254.211455566,235.170353556,295.191482923999]
["BTM16772",null,null,"BITHWMUFSVJOAA-UHFFFAOYSA-N","InChI=1S/C8H9NO3/c9-8(12)7-5(4-10)2-1-3-6(7)11/h1-3,10-11H,4H2,(H2,9,12)","OCc1cccc(c1C(=N)O)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP3A4",56111,"o-(Hydroxymethyl)benzamide","33832-98-3","RULWBFLPUAFFGY-UHFFFAOYSA-N","BITHWMUFSVJOAA-UHFFFAOYSA-N","InChI=1S/C8H9NO3/c9-8(12)7-5(4-10)2-1-3-6(7)11/h1-3,10-11H,4H2,(H2,9,12)","OCc1cccc(c1C(=N)O)O","BITHWMUFSVJOAA-UHFFFAOYSA-N","InChI=1S/C8H9NO3/c9-8(12)7-5(4-10)2-1-3-6(7)11/h1-3,10-11H,4H2,(H2,9,12)","OCc1cccc(c1C(=N)O)O","C8H9N1O3",1.255,0,167.058243158,168.06551961,190.047464238,185.092068716,166.050966706,226.072096074]
["BTM17106",null,null,"BJLWFSPRYYSZBI-UHFFFAOYSA-N","InChI=1S/C4H6Br2O/c1-3(5)4(6)2-7/h7H,2H2,1H3","CC(=C(CO)Br)Br","BTMR0071","Allylic hydroxylation","CYP2B6","33125;33126","2,3-dibromobut-2-ene","19398-48-2","SDEHPRGMSHJNMU-UHFFFAOYSA-N","BJLWFSPRYYSZBI-UHFFFAOYSA-N","InChI=1S/C4H6Br2O/c1-3(5)4(6)2-7/h7H,2H2,1H3","CC(=C(CO)Br)Br","BJLWFSPRYYSZBI-UHFFFAOYSA-N","InChI=1S/C4H6Br2O/c1-3(5)4(6)2-7/h7H,2H2,1H3","CC(=C(CO)Br)Br","C4H6Br2O1",1.275,0,227.878540612,228.885817064,250.867761692,245.91236617,226.87126416,286.892393527999]
["BTM17434",null,null,"BKCQZMOJQJHIBW-DQPVQCHKSA-N","InChI=1S/C19H14N4O7S/c24-16-8-3-11(9-13(16)19(25)26)21-23-15-7-6-14(17-18(15)30-17)22-20-10-1-4-12(5-2-10)31(27,28)29/h1-9,17-18,24H,(H,25,26)(H,27,28,29)/b22-20+,23-21+","OC(=O)c1cc(/N=N/C2=CC=C(C3C2O3)/N=N/c2ccc(cc2)S(=O)(=O)O)ccc1O","BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP2C19;CYP3A4",58508,"Benzoic acid, 2-hydroxy-5-[[4-[(4-sulfophenyl)azo]phenyl]azo]-, disodium salt","3564-27-0","VVHOUPGUNISBKS-UHFFFAOYSA-N","BKCQZMOJQJHIBW-DQPVQCHKSA-N","InChI=1S/C19H14N4O7S/c24-16-8-3-11(9-13(16)19(25)26)21-23-15-7-6-14(17-18(15)30-17)22-20-10-1-4-12(5-2-10)31(27,28)29/h1-9,17-18,24H,(H,25,26)(H,27,28,29)/b22-20+,23-21+","OC(=O)c1cc(/N=N/C2=CC=C(C3C2O3)/N=N/c2ccc(cc2)S(=O)(=O)O)ccc1O","BKCQZMOJQJHIBW-UHFFFAOYSA-N","InChI=1S/C19H14N4O7S/c24-16-8-3-11(9-13(16)19(25)26)21-23-15-7-6-14(17-18(15)30-17)22-20-10-1-4-12(5-2-10)31(27,28)29/h1-9,17-18,24H,(H,25,26)(H,27,28,29)","OC(=O)c1cc(N=NC2=CC=C(C3C2O3)N=Nc2ccc(cc2)S(=O)(=O)O)ccc1O","C19H14N4O7S1",3.136,0,442.058319558,443.06559601,465.047540638,460.092145116,441.051043106,501.072172473999]
["BTM17766",null,null,"BKTQHDSMCJBOBT-UHFFFAOYSA-N","InChI=1S/C15H24O6/c1-8-10-4-3-9(7-16)11-5-6-14(2)19-13(18-12(8)17)15(10,11)21-20-14/h8-13,16-17H,3-7H2,1-2H3","OCC1CCC2C34C1CCC(OO3)(OC4OC(C2C)O)C","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2B6;CYP3A4","121430;111422","[Name confidential or not available]","81496-81-3;71939-50-9","BJDCWCLMFKKGEE-UHFFFAOYSA-N","BKTQHDSMCJBOBT-UHFFFAOYSA-N","InChI=1S/C15H24O6/c1-8-10-4-3-9(7-16)11-5-6-14(2)19-13(18-12(8)17)15(10,11)21-20-14/h8-13,16-17H,3-7H2,1-2H3","OCC1CCC2C34C1CCC(OO3)(OC4OC(C2C)O)C","BKTQHDSMCJBOBT-UHFFFAOYSA-N","InChI=1S/C15H24O6/c1-8-10-4-3-9(7-16)11-5-6-14(2)19-13(18-12(8)17)15(10,11)21-20-14/h8-13,16-17H,3-7H2,1-2H3","OCC1CCC2C34C1CCC(OO3)(OC4OC(C2C)O)C","C15H24O6",1.26099999999999,0,300.157288488,301.16456494,323.146509568,318.191114046,299.150012036,359.171141403999]
["BTM18095",null,null,"BLKZMFZNGAFHSA-KEBLQLLHSA-N","InChI=1S/C30H22N4O16S5/c35-30-28(55(48,49)50)12-16-10-18(52(39,40)41)2-5-22(16)29(30)34-32-25-7-8-26(24-13-19(53(42,43)44)3-6-23(24)25)31-33-27-14-20(54(45,46)47)11-15-9-17(51(36,37)38)1-4-21(15)27/h1-14,29-30,35H,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b33-31+,34-32?","OC1C(N=Nc2ccc(c3c2ccc(c3)S(=O)(=O)O)/N=N/c2cc(cc3c2ccc(c3)S(=O)(=O)O)S(=O)(=O)O)c2ccc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",14037,"Pentasodium 4-[[4-[(3,6-disulphonato-1-naphthyl)azo]-6-sulphonato-1-naphthyl]azo]-3-hydroxynaphthalene-2,7-disulphonate","13083-09-5","OKHXWOLRAAZITF-UHFFFAOYSA-N","BLKZMFZNGAFHSA-KEBLQLLHSA-N","InChI=1S/C30H22N4O16S5/c35-30-28(55(48,49)50)12-16-10-18(52(39,40)41)2-5-22(16)29(30)34-32-25-7-8-26(24-13-19(53(42,43)44)3-6-23(24)25)31-33-27-14-20(54(45,46)47)11-15-9-17(51(36,37)38)1-4-21(15)27/h1-14,29-30,35H,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b33-31+,34-32?","OC1C(N=Nc2ccc(c3c2ccc(c3)S(=O)(=O)O)/N=N/c2cc(cc3c2ccc(c3)S(=O)(=O)O)S(=O)(=O)O)c2ccc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O","BLKZMFZNGAFHSA-UHFFFAOYSA-N","InChI=1S/C30H22N4O16S5/c35-30-28(55(48,49)50)12-16-10-18(52(39,40)41)2-5-22(16)29(30)34-32-25-7-8-26(24-13-19(53(42,43)44)3-6-23(24)25)31-33-27-14-20(54(45,46)47)11-15-9-17(51(36,37)38)1-4-21(15)27/h1-14,29-30,35H,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)","OC1C(N=Nc2ccc(c3c2ccc(c3)S(=O)(=O)O)N=Nc2cc(cc3c2ccc(c3)S(=O)(=O)O)S(=O)(=O)O)c2ccc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O","C30H22N4O16S5",2.19899999999999,0,853.963434314,854.970710766,876.952655394,871.997259872,852.956157862,912.97728723]
["BTM18431","4-(4-propan-2-ylpiperazin-1-yl)phenol","67914-97-0","BMBPGRMBBHKAEP-UHFFFAOYSA-N","InChI=1S/C13H20N2O/c1-11(2)14-7-9-15(10-8-14)12-3-5-13(16)6-4-12/h3-6,11,16H,7-10H2,1-2H3","CC(N1CCN(CC1)c1ccc(cc1)O)C","BTMR0052;BTMR1132;BTMR1131","O-Dealkylation;O-Aryl dealkylation not adjacent to substituted carbon;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2C8",101427,"Terconazole","67915-31-5","BLSQLHNBWJLIBQ-UHFFFAOYSA-N","BMBPGRMBBHKAEP-UHFFFAOYSA-N","InChI=1S/C13H20N2O/c1-11(2)14-7-9-15(10-8-14)12-3-5-13(16)6-4-12/h3-6,11,16H,7-10H2,1-2H3","CC(N1CCN(CC1)c1ccc(cc1)O)C","BMBPGRMBBHKAEP-UHFFFAOYSA-N","InChI=1S/C13H20N2O/c1-11(2)14-7-9-15(10-8-14)12-3-5-13(16)6-4-12/h3-6,11,16H,7-10H2,1-2H3","CC(N1CCN(CC1)c1ccc(cc1)O)C","C13H20N2O1",2.471,0,220.15756328,221.164839732,243.14678436,238.191388838,219.150286828,279.171416196]
["BTM18762",null,null,"BMTPCBPZOBRGSS-UHFFFAOYSA-N","InChI=1S/C14H10I2O5/c15-10-5-7(6-11(18)19)13(20)12(16)14(10)21-9-3-1-8(17)2-4-9/h1-5,17,20H,6H2,(H,18,19)","OC(=O)Cc1cc(I)c(c(c1O)I)Oc1ccc(cc1)O","BTMR1045;BTMR1040;BTMR1041","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon para to halide group","CYP2C8;CYP2C9;CYP2C19;CYP3A4",8220,"4-(4-Hydroxyphenoxy)-3,5-diiodophenylacetic acid","1155-40-4","KKJBNMLZBHFYAE-UHFFFAOYSA-N","BMTPCBPZOBRGSS-UHFFFAOYSA-N","InChI=1S/C14H10I2O5/c15-10-5-7(6-11(18)19)13(20)12(16)14(10)21-9-3-1-8(17)2-4-9/h1-5,17,20H,6H2,(H,18,19)","OC(=O)Cc1cc(I)c(c(c1O)I)Oc1ccc(cc1)O","BMTPCBPZOBRGSS-UHFFFAOYSA-N","InChI=1S/C14H10I2O5/c15-10-5-7(6-11(18)19)13(20)12(16)14(10)21-9-3-1-8(17)2-4-9/h1-5,17,20H,6H2,(H,18,19)","OC(=O)Cc1cc(I)c(c(c1O)I)Oc1ccc(cc1)O","C14H10I2O5",4.254,0,511.86176942,512.869045872,534.8509905,529.895594978,510.854492968,570.875622336]
["BTM19090",null,null,"BNKVCBBZHCBQNN-UHFFFAOYSA-N","InChI=1S/C23H20N2O4S/c26-22-18(14-15-30(28)20-13-7-12-19-21(20)29-19)23(27)25(17-10-5-2-6-11-17)24(22)16-8-3-1-4-9-16/h1-13,18-19,21H,14-15H2","O=C1C(CCS(=O)C2=CC=CC3C2O3)C(=O)N(N1c1ccccc1)c1ccccc1","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C9;CYP2C19;CYP3A4",83230,"Sulfinpyrazone","57-96-5","MBGGBVCUIVRRBF-UHFFFAOYSA-N","BNKVCBBZHCBQNN-UHFFFAOYSA-N","InChI=1S/C23H20N2O4S/c26-22-18(14-15-30(28)20-13-7-12-19-21(20)29-19)23(27)25(17-10-5-2-6-11-17)24(22)16-8-3-1-4-9-16/h1-13,18-19,21H,14-15H2","O=C1C(CCS(=O)C2=CC=CC3C2O3)C(=O)N(N1c1ccccc1)c1ccccc1","BNKVCBBZHCBQNN-UHFFFAOYSA-N","InChI=1S/C23H20N2O4S/c26-22-18(14-15-30(28)20-13-7-12-19-21(20)29-19)23(27)25(17-10-5-2-6-11-17)24(22)16-8-3-1-4-9-16/h1-13,18-19,21H,14-15H2","O=C1C(CCS(=O)C2=CC=CC3C2O3)C(=O)N(N1c1ccccc1)c1ccccc1","C23H20N2O4S1",0.679,0,420.11437787,421.121654322,443.10359895,438.148203428,419.107101418,479.128230785999]
["BTM19115",null,null,"BNMAPUGHMWNCNQ-OCEACIFDSA-N","InChI=1S/C22H26N6O8S/c1-5-20(30)35-9-7-27(8-10-36-21(31)6-2)17-11-15(24-14(3)29)16(12-18(17)34-4)25-26-22-23-13-19(37-22)28(32)33/h5,11-13H,1,6-10H2,2-4H3,(H,24,29)/b26-25+","CCC(=O)OCCN(c1cc(N=C(O)C)c(cc1OC)/N=N/c1ncc(s1)N(=O)=O)CCOC(=O)C=C","BTMR1190","Terminal desaturation","CYP1A2;CYP2A6;CYP2C9;CYP2D6;CYP3A4",130950,"((5-Acetamido-4-((5-nitrothiazol-2-yl)azo)-2-methoxyphenyl)imino)diethyl dipropionate","88938-56-1","FRCAJBYHCIPLTD-UHFFFAOYSA-N","BNMAPUGHMWNCNQ-OCEACIFDSA-N","InChI=1S/C22H26N6O8S/c1-5-20(30)35-9-7-27(8-10-36-21(31)6-2)17-11-15(24-14(3)29)16(12-18(17)34-4)25-26-22-23-13-19(37-22)28(32)33/h5,11-13H,1,6-10H2,2-4H3,(H,24,29)/b26-25+","CCC(=O)OCCN(c1cc(N=C(O)C)c(cc1OC)/N=N/c1ncc(s1)[N+](=O)[O-])CCOC(=O)C=C","BNMAPUGHMWNCNQ-UHFFFAOYSA-N","InChI=1S/C22H26N6O8S/c1-5-20(30)35-9-7-27(8-10-36-21(31)6-2)17-11-15(24-14(3)29)16(12-18(17)34-4)25-26-22-23-13-19(37-22)28(32)33/h5,11-13H,1,6-10H2,2-4H3,(H,24,29)","CCC(=O)OCCN(c1cc(N=C(O)C)c(cc1OC)N=Nc1ncc(s1)[N+](=O)[O-])CCOC(=O)C=C","C22H26N6O8S1",2.88899999999999,0,534.153282582,535.160559034,557.142503662,552.18710814,533.14600613,593.167135498]
["BTM19445",null,null,"BOFZWOAOGDKFBP-UHFFFAOYSA-N","InChI=1S/C13H20N2O5S/c1-4-15(5-2)21(18,19)10-6-7-12(20-3)11(8-10)14-13(17)9-16/h6-8,16H,4-5,9H2,1-3H3,(H,14,17)","CCN(S(=O)(=O)c1ccc(c(c1)N=C(CO)O)OC)CC","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",105000,"N-[5-[(diethylamino)sulphonyl]-2-methoxyphenyl]acetamide","68540-88-5","WTAJWCCKAVQGJM-UHFFFAOYSA-N","BOFZWOAOGDKFBP-UHFFFAOYSA-N","InChI=1S/C13H20N2O5S/c1-4-15(5-2)21(18,19)10-6-7-12(20-3)11(8-10)14-13(17)9-16/h6-8,16H,4-5,9H2,1-3H3,(H,14,17)","CCN(S(=O)(=O)c1ccc(c(c1)N=C(CO)O)OC)CC","BOFZWOAOGDKFBP-UHFFFAOYSA-N","InChI=1S/C13H20N2O5S/c1-4-15(5-2)21(18,19)10-6-7-12(20-3)11(8-10)14-13(17)9-16/h6-8,16H,4-5,9H2,1-3H3,(H,14,17)","CCN(S(=O)(=O)c1ccc(c(c1)N=C(CO)O)OC)CC","C13H20N2O5S1",0.39,0,316.10929249,317.116568942,339.09851357,334.143118048,315.102016038,375.123145406]
["BTM19774",null,null,"BOYKLUHQWYAKPE-JDCMOKTRSA-N","InChI=1S/C30H31N3O11/c1-13-6-5-7-17-18(13)8-16(37)9-19(17)29(41)44-26(30(4)12-42-30)28(40)32-22(27(39)31-20(11-34)14(2)35)23-25(43-15(3)36)24(38)21-10-33(21)23/h5-9,11,20-21,23-26,37-38H,10,12H2,1-4H3,(H,31,39)/b32-22-","O=CC(C(=O)C)N=C(/C(=N\\C(=O)C(C1(C)OC1)OC(=O)c1cc(O)cc2c1cccc2C)/C1N2CC2C(C1OC(=O)C)O)O","BTMR0052;BTMR1133","O-Dealkylation;O-Aryl demethylation","CYP3A4",4702,"Azinomycin B","106486-76-4","PNGWHRHBGQLJTA-UHFFFAOYSA-N","BOYKLUHQWYAKPE-JDCMOKTRSA-N","InChI=1S/C30H31N3O11/c1-13-6-5-7-17-18(13)8-16(37)9-19(17)29(41)44-26(30(4)12-42-30)28(40)32-22(27(39)31-20(11-34)14(2)35)23-25(43-15(3)36)24(38)21-10-33(21)23/h5-9,11,20-21,23-26,37-38H,10,12H2,1-4H3,(H,31,39)/b32-22-","O=CC(C(=O)C)N=C(/C(=N\\C(=O)C(C1(C)OC1)OC(=O)c1cc(O)cc2c1cccc2C)/C1N2CC2C(C1OC(=O)C)O)O","BOYKLUHQWYAKPE-UHFFFAOYSA-N","InChI=1S/C30H31N3O11/c1-13-6-5-7-17-18(13)8-16(37)9-19(17)29(41)44-26(30(4)12-42-30)28(40)32-22(27(39)31-20(11-34)14(2)35)23-25(43-15(3)36)24(38)21-10-33(21)23/h5-9,11,20-21,23-26,37-38H,10,12H2,1-4H3,(H,31,39)","O=CC(C(=O)C)N=C(C(=NC(=O)C(C1(C)OC1)OC(=O)c1cc(O)cc2c1cccc2C)C1N2CC2C(C1OC(=O)C)O)O","C30H31N3O11",1.66899999999999,0,609.195858842,610.203135294,632.185079922,627.2296844,608.18858239,668.209711757999]
["BTM20108",null,null,"BPQCGVFMRFHWKL-SPUNLSNJSA-O","InChI=1S/C40H45N4O3/c1-43-13-11-39-31-5-3-4-6-33(31)41-20-30-28-19-36-40(12-14-44(36,2)23-25(28)10-16-46)32-17-26(47)7-8-34(32)42(38(30)40)21-29(37(39)41)27(18-35(39)43)24(22-43)9-15-45/h3-10,17,20-21,27-28,35-38,45-46H,11-16,18-19,22-23H2,1-2H3/q+1/p+1/b24-9?,25-10+,29-21-,30-20-","OC/C=C/1\\C[N+]2(C)CCC34C2CC1C1=CN2c5ccccc5C56C2C(=CN(C31)c1c4cc(cc1)O)C1CC6[N+](CC5)(CC1=CCO)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2D6;CYP3A4",106209,"Toxiferine","6888-23-9","IIYHWTVUYIYKKG-XJPMYDLASA-N","BPQCGVFMRFHWKL-SPUNLSNJSA-O","InChI=1S/C40H45N4O3/c1-43-13-11-39-31-5-3-4-6-33(31)41-20-30-28-19-36-40(12-14-44(36,2)23-25(28)10-16-46)32-17-26(47)7-8-34(32)42(38(30)40)21-29(37(39)41)27(18-35(39)43)24(22-43)9-15-45/h3-10,17,20-21,27-28,35-38,45-46H,11-16,18-19,22-23H2,1-2H3/q+1/p+1/b24-9?,25-10+,29-21-,30-20-","OC/C=C/1\\C[N+]2(C)CCC34C2CC1C1=CN2c5ccccc5C56C2C(=CN(C31)c1c4cc(cc1)O)C1CC6[N+](CC5)(CC1=CCO)C","BPQCGVFMRFHWKL-IJSCAELZSA-O","InChI=1S/C40H45N4O3/c1-43-13-11-39-31-5-3-4-6-33(31)41-20-30-28-19-36-40(12-14-44(36,2)23-25(28)10-16-46)32-17-26(47)7-8-34(32)42(38(30)40)21-29(37(39)41)27(18-35(39)43)24(22-43)9-15-45/h3-10,17,20-21,27-28,35-38,45-46H,11-16,18-19,22-23H2,1-2H3/q+1/p+1/b24-9?,25-10?,29-21-,30-20-","OCC=C1C[N+]2(C)CCC34C2CC1C1=CN2c5ccccc5C56C2C(=CN(C31)c1c4cc(cc1)O)C1CC6[N+](CC5)(CC1=CCO)C","C40H46N4O3",1.266,2,630.356991372,631.364267824,653.346212452,648.39081693,629.34971492,689.370844288]
["BTM20437",null,null,"BQHISKWENXRAPB-UHFFFAOYSA-N","InChI=1S/C19H23N3O2/c20-18(24)19(21-16-9-5-2-6-10-16)11-12-22(14-17(19)23)13-15-7-3-1-4-8-15/h1-10,17,21,23H,11-14H2,(H2,20,24)","OC(=N)C1(CCN(CC1O)Cc1ccccc1)Nc1ccccc1","BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2",5883,"4-anilino-1-benzylpiperidine-4-carboxamide","1096-03-3","PUFOFCNHIWPPNN-UHFFFAOYSA-N","BQHISKWENXRAPB-UHFFFAOYSA-N","InChI=1S/C19H23N3O2/c20-18(24)19(21-16-9-5-2-6-10-16)11-12-22(14-17(19)23)13-15-7-3-1-4-8-15/h1-10,17,21,23H,11-14H2,(H2,20,24)","OC(=N)C1(CCN(CC1O)Cc1ccccc1)Nc1ccccc1","BQHISKWENXRAPB-UHFFFAOYSA-N","InChI=1S/C19H23N3O2/c20-18(24)19(21-16-9-5-2-6-10-16)11-12-22(14-17(19)23)13-15-7-3-1-4-8-15/h1-10,17,21,23H,11-14H2,(H2,20,24)","OC(=N)C1(CCN(CC1O)Cc1ccccc1)Nc1ccccc1","C19H23N3O2",3.143,0,325.179027006,326.186303458,348.168248086,343.212852564,324.171750554,384.192879922]
["BTM20769","3-(2-hydroxyphenyl)benzene-1,2,4-triol",null,"BQZOAXZLOCOWMI-UHFFFAOYSA-N","InChI=1S/C12H10O4/c13-8-4-2-1-3-7(8)11-9(14)5-6-10(15)12(11)16/h1-6,13-16H","Oc1ccccc1c1c(O)ccc(c1O)O","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C19;CYP2D6;CYP3A4;CYP2E1",133720,"3-(2-Hydroxyphenyl)catechol","91368-55-7","USBNIYMZDQVDSO-UHFFFAOYSA-N","BQZOAXZLOCOWMI-UHFFFAOYSA-N","InChI=1S/C12H10O4/c13-8-4-2-1-3-7(8)11-9(14)5-6-10(15)12(11)16/h1-6,13-16H","Oc1ccccc1c1c(O)ccc(c1O)O","BQZOAXZLOCOWMI-UHFFFAOYSA-N","InChI=1S/C12H10O4/c13-8-4-2-1-3-7(8)11-9(14)5-6-10(15)12(11)16/h1-6,13-16H","Oc1ccccc1c1c(O)ccc(c1O)O","C12H10O4",2.499,0,218.0579088,219.065185252,241.04712988,236.091734358,217.050632348,277.071761715999]
["BTM21102",null,null,"BRRYQPKTKYIREU-UHFFFAOYSA-N","InChI=1S/C11H10N2O2/c12-8-3-1-4-9(7-8)13-6-2-5-10(14)11(13)15/h1-7,14H,12H2","Nc1cccc(c1)n1cccc(c1=O)O","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP1A2;CYP3A4",16000,"Amphenidone","134-37-2","ZVSGUZQJNXHNIL-UHFFFAOYSA-N","BRRYQPKTKYIREU-UHFFFAOYSA-N","InChI=1S/C11H10N2O2/c12-8-3-1-4-9(7-8)13-6-2-5-10(14)11(13)15/h1-7,14H,12H2","Nc1cccc(c1)n1cccc(c1=O)O","BRRYQPKTKYIREU-UHFFFAOYSA-N","InChI=1S/C11H10N2O2/c12-8-3-1-4-9(7-8)13-6-2-5-10(14)11(13)15/h1-7,14H,12H2","Nc1cccc(c1)n1cccc(c1=O)O","C11H10N2O2",2.05499999999999,0,202.07422758,203.081504032,225.06344866,220.108053138,201.066951128,261.088080496]
["BTM21293",null,null,"BSBCXHHQWWSWFW-FMQUCBEESA-N","InChI=1S/C17H16N4O6/c1-10(22)16(17(24)18-11-3-5-12(23)6-4-11)20-19-14-8-7-13(27-2)9-15(14)21(25)26/h3-9,16,23H,1-2H3,(H,18,24)/b20-19+","COc1ccc(c(c1)N(=O)=O)/N=N/C(C(=O)Nc1ccc(cc1)O)C(=O)C","BTMR1047;BTMR1035;BTMR1036;BTMR1048","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene;p-Hydroxylation of anilide;Hydroxylation of benzene on carbon para to strongly electron donating group","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2C19",96926,"2-[(4-methoxy-2-nitrophenyl)azo]acetoacetanilide","6486-21-1","UQVOMHJSPSUJQA-UHFFFAOYSA-N","BSBCXHHQWWSWFW-FMQUCBEESA-N","InChI=1S/C17H16N4O6/c1-10(22)16(17(24)18-11-3-5-12(23)6-4-11)20-19-14-8-7-13(27-2)9-15(14)21(25)26/h3-9,16,23H,1-2H3,(H,18,24)/b20-19+","COc1ccc(c(c1)[N+](=O)[O-])/N=N/C(C(=O)Nc1ccc(cc1)O)C(=O)C","BSBCXHHQWWSWFW-UHFFFAOYSA-N","InChI=1S/C17H16N4O6/c1-10(22)16(17(24)18-11-3-5-12(23)6-4-11)20-19-14-8-7-13(27-2)9-15(14)21(25)26/h3-9,16,23H,1-2H3,(H,18,24)","COc1ccc(c(c1)[N+](=O)[O-])N=NC(C(=O)Nc1ccc(cc1)O)C(=O)C","C17H16N4O6",3.234,0,372.106984272,373.114260724,395.096205352,390.14080983,371.09970782,431.120837188]
["BTM21763",null,null,"BSZMINOQOHEQQC-UHFFFAOYSA-N","InChI=1S/C24H40N2OS2/c1-5-9-11-19(7-3)16-25(17-20(8-4)12-10-6-2)18-26-22-15-21(27)13-14-23(22)29-24(26)28/h13-15,19-20,27H,5-12,16-18H2,1-4H3","CCCCC(CN(Cn1c(=S)sc2c1cc(O)cc2)CC(CCCC)CC)CC","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",4123,"3-(bis(2-ethylhexyl)aminomethyl)benzothiazole-2(3H)-thione","105254-85-1","RDGUHQJBFKFPRI-UHFFFAOYSA-N","BSZMINOQOHEQQC-UHFFFAOYSA-N","InChI=1S/C24H40N2OS2/c1-5-9-11-19(7-3)16-25(17-20(8-4)12-10-6-2)18-26-22-15-21(27)13-14-23(22)29-24(26)28/h13-15,19-20,27H,5-12,16-18H2,1-4H3","CCCCC(CN(Cn1c(=S)sc2c1cc(O)cc2)CC(CCCC)CC)CC","BSZMINOQOHEQQC-UHFFFAOYSA-N","InChI=1S/C24H40N2OS2/c1-5-9-11-19(7-3)16-25(17-20(8-4)12-10-6-2)18-26-22-15-21(27)13-14-23(22)29-24(26)28/h13-15,19-20,27H,5-12,16-18H2,1-4H3","CCCCC(CN(Cn1c(=S)sc2c1cc(O)cc2)CC(CCCC)CC)CC","C24H40N2O1S2",8.711,0,436.25820538,437.265481832,459.24742646,454.292030938,435.250928928,495.272058295999]
["BTM22093",null,null,"BTRTWAGBNUYEHO-UHFFFAOYSA-N","InChI=1S/C13H17NO5/c1-3-18-12(16)10(13(17)19-4-2)11(15)9-6-5-7-14-8-9/h5-8,10-11,15H,3-4H2,1-2H3","CCOC(=O)C(C(c1cccnc1)O)C(=O)OCC","BTMR1077;BTMR0071","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",83890,"Diethyl (3-pyridylmethyl)malonate","57477-12-0","GBCNXGKAGMMHMV-UHFFFAOYSA-N","BTRTWAGBNUYEHO-UHFFFAOYSA-N","InChI=1S/C13H17NO5/c1-3-18-12(16)10(13(17)19-4-2)11(15)9-6-5-7-14-8-9/h5-8,10-11,15H,3-4H2,1-2H3","CCOC(=O)C(C(c1cccnc1)O)C(=O)OCC","BTRTWAGBNUYEHO-UHFFFAOYSA-N","InChI=1S/C13H17NO5/c1-3-18-12(16)10(13(17)19-4-2)11(15)9-6-5-7-14-8-9/h5-8,10-11,15H,3-4H2,1-2H3","CCOC(=O)C(C(c1cccnc1)O)C(=O)OCC","C13H17N1O5",0.832,0,267.110672654,268.117949106,290.099893734,285.144498212,266.103396202,326.12452557]
["BTM22421",null,null,"BUJSHADKRSGAME-UHFFFAOYSA-N","InChI=1S/C20H18F2N4O4/c1-24-4-5-25(10-18(24)27)16-7-15-12(6-14(16)22)19(28)13(20(29)30)9-26(15)17-3-2-11(21)8-23-17/h2-3,6-9,18,27H,4-5,10H2,1H3,(H,29,30)","CN1CCN(CC1O)c1cc2c(cc1F)c(=O)c(cn2c1ccc(cn1)F)C(=O)O","BTMR1070;BTMR1071;BTMR1081","Hydroxylation of heteroalicyclic secondary carbon;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2C19",26763,"FANDOFLOXACIN","164150-99-6","AWCAUUQZTXYMPB-UHFFFAOYSA-N","BUJSHADKRSGAME-UHFFFAOYSA-N","InChI=1S/C20H18F2N4O4/c1-24-4-5-25(10-18(24)27)16-7-15-12(6-14(16)22)19(28)13(20(29)30)9-26(15)17-3-2-11(21)8-23-17/h2-3,6-9,18,27H,4-5,10H2,1H3,(H,29,30)","CN1CCN(CC1O)c1cc2c(cc1F)c(=O)c(cn2c1ccc(cn1)F)C(=O)O","BUJSHADKRSGAME-UHFFFAOYSA-N","InChI=1S/C20H18F2N4O4/c1-24-4-5-25(10-18(24)27)16-7-15-12(6-14(16)22)19(28)13(20(29)30)9-26(15)17-3-2-11(21)8-23-17/h2-3,6-9,18,27H,4-5,10H2,1H3,(H,29,30)","CN1CCN(CC1O)c1cc2c(cc1F)c(=O)c(cn2c1ccc(cn1)F)C(=O)O","C20H18F2N4O4",3.68,0,416.129611496,417.136887948,439.118832576,434.163437054,415.122335044,475.143464412]
["BTM22753",null,null,"BVBFFYCPYIQBIQ-UHFFFAOYSA-N","InChI=1S/C12H9NO2/c13-7-5-9(14)12-8-3-1-2-4-10(8)15-11(12)6-7/h1-6,14H,13H2","Nc1cc(O)c2c(c1)oc1c2cccc1","BTMR1032","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4",65291,"[Name confidential or not available]","4106-66-5","GHQCIALFYKYZGS-UHFFFAOYSA-N","BVBFFYCPYIQBIQ-UHFFFAOYSA-N","InChI=1S/C12H9NO2/c13-7-5-9(14)12-8-3-1-2-4-10(8)15-11(12)6-7/h1-6,14H,13H2","Nc1cc(O)c2c(c1)oc1c2cccc1","BVBFFYCPYIQBIQ-UHFFFAOYSA-N","InChI=1S/C12H9NO2/c13-7-5-9(14)12-8-3-1-2-4-10(8)15-11(12)6-7/h1-6,14H,13H2","Nc1cc(O)c2c(c1)oc1c2cccc1","C12H9N1O2",2.198,0,199.063328538,200.07060499,222.052549618,217.097154096,198.056052086,258.077181453999]
["BTM23081",null,null,"BVRAHGAACZHTLN-UHFFFAOYSA-N","InChI=1S/C11H14ClNO2/c12-9-4-2-1-3-8(9)11(15)5-6-13-7-10(11)14/h1-4,10,13-15H,5-7H2","OC1CNCCC1(O)c1ccccc1Cl","BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2",110657,"4-(2-chlorophenyl)piperidin-4-ol","71501-46-7","AYSRDSVZHJXCLD-UHFFFAOYSA-N","BVRAHGAACZHTLN-UHFFFAOYSA-N","InChI=1S/C11H14ClNO2/c12-9-4-2-1-3-8(9)11(15)5-6-13-7-10(11)14/h1-4,10,13-15H,5-7H2","OC1CNCCC1(O)c1ccccc1Cl","BVRAHGAACZHTLN-UHFFFAOYSA-N","InChI=1S/C11H14ClNO2/c12-9-4-2-1-3-8(9)11(15)5-6-13-7-10(11)14/h1-4,10,13-15H,5-7H2","OC1CNCCC1(O)c1ccccc1Cl","C11H14Cl1N1O2",1.571,0,227.071306408,228.07858286,250.060527488,245.105131966,226.064029956,286.085159324]
["BTM23106","2-(4-chloro-3-hydroxyphenyl)-2-hydroxyacetic acid",null,"BVRWNHJYAKKXKH-UHFFFAOYSA-N","InChI=1S/C8H7ClO4/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,10-11H,(H,12,13)","OC(=O)C(c1ccc(c(c1)O)Cl)O","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP2B6;CYP2C8;CYP2C9;CYP3A4",70984,"4-chloromandelic acid","492-86-4","BWSFWXSSALIZAU-UHFFFAOYSA-N","BVRWNHJYAKKXKH-UHFFFAOYSA-N","InChI=1S/C8H7ClO4/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,10-11H,(H,12,13)","OC(=O)C(c1ccc(c(c1)O)Cl)O","BVRWNHJYAKKXKH-UHFFFAOYSA-N","InChI=1S/C8H7ClO4/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,10-11H,(H,12,13)","OC(=O)C(c1ccc(c(c1)O)Cl)O","C8H7Cl1O4",0.673999999999999,0,202.003286414,203.010562866,224.992507494,220.037111972,200.996009962,261.017139329999]
["BTM23439","3-bromo-5-(trifluoromethyl)phenol",null,"BWJBVICFLRSNNM-UHFFFAOYSA-N","InChI=1S/C7H4BrF3O/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3,12H","Oc1cc(Br)cc(c1)C(F)(F)F","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2A6;CYP2B6;CYP2C9;CYP2E1;CYP3A4",64255,"3-bromo-a,a,a-trifluorotoluene","401-78-5","NNMBNYHMJRJUBC-UHFFFAOYSA-N","BWJBVICFLRSNNM-UHFFFAOYSA-N","InChI=1S/C7H4BrF3O/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3,12H","Oc1cc(Br)cc(c1)C(F)(F)F","BWJBVICFLRSNNM-UHFFFAOYSA-N","InChI=1S/C7H4BrF3O/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3,12H","Oc1cc(Br)cc(c1)C(F)(F)F","C7H4Br1F3O1",3.339,0,239.939762248,240.9470387,262.928983328,257.973587806,238.932485796,298.953615164]
["BTM23769",null,null,"BXBQKRRUZIDCJW-BYYHNAKLSA-N","InChI=1S/C21H24N8O5/c1-12-14(11-23)20(24)26-21(25-5-4-8-33-7-3-2-6-30)16(12)27-28-17-13(10-22)9-15(29(31)32)18-19(17)34-18/h9,18-19,30H,2-8H2,1H3,(H3,24,25,26)/b28-27+","OCCCCOCCCN=c1[nH]c(N)c(c(c1/N=N/C1=C(C#N)C=C(C2C1O2)N(=O)=O)C)C#N","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",106204,"3-Pyridinecarbonitrile, 2-amino-5-[(2-chloro-6-cyano-4-nitrophenyl)azo]-6-[[3-(4-hydroxybutoxy)propyl]amino]-4-methyl-","68877-62-3","XESUQLJISQTRDH-UHFFFAOYSA-N","BXBQKRRUZIDCJW-BYYHNAKLSA-N","InChI=1S/C21H24N8O5/c1-12-14(11-23)20(24)26-21(25-5-4-8-33-7-3-2-6-30)16(12)27-28-17-13(10-22)9-15(29(31)32)18-19(17)34-18/h9,18-19,30H,2-8H2,1H3,(H3,24,25,26)/b28-27+","OCCCCOCCCN=c1[nH]c(N)c(c(c1/N=N/C1=C(C#N)C=C(C2C1O2)[N+](=O)[O-])C)C#N","BXBQKRRUZIDCJW-UHFFFAOYSA-N","InChI=1S/C21H24N8O5/c1-12-14(11-23)20(24)26-21(25-5-4-8-33-7-3-2-6-30)16(12)27-28-17-13(10-22)9-15(29(31)32)18-19(17)34-18/h9,18-19,30H,2-8H2,1H3,(H3,24,25,26)","OCCCCOCCCN=c1[nH]c(N)c(c(c1N=NC1=C(C#N)C=C(C2C1O2)[N+](=O)[O-])C)C#N","C21H24N8O5",1.997,0,468.186965948,469.1942424,491.176187028,486.220791506,467.179689496,527.200818864]
["BTM24103",null,null,"BXTXYXZIKXNQLP-UHFFFAOYSA-N","InChI=1S/C13H14O6/c1-6(14)10-4-9(5-17-7(2)15)11(18-8(3)16)13-12(10)19-13/h4,12-13H,5H2,1-3H3","CC(=O)OCC1=C(OC(=O)C)C2C(C(=C1)C(=O)C)O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",41272,"Ethanone, 1-[4-(acetyloxy)-3-[(acetyloxy)methyl]phenyl]-","24085-06-1","FMKMEWWKBLDKST-UHFFFAOYSA-N","BXTXYXZIKXNQLP-UHFFFAOYSA-N","InChI=1S/C13H14O6/c1-6(14)10-4-9(5-17-7(2)15)11(18-8(3)16)13-12(10)19-13/h4,12-13H,5H2,1-3H3","CC(=O)OCC1=C(OC(=O)C)C2C(C(=C1)C(=O)C)O2","BXTXYXZIKXNQLP-UHFFFAOYSA-N","InChI=1S/C13H14O6/c1-6(14)10-4-9(5-17-7(2)15)11(18-8(3)16)13-12(10)19-13/h4,12-13H,5H2,1-3H3","CC(=O)OCC1=C(OC(=O)C)C2C(C(=C1)C(=O)C)O2","C13H14O6",-0.159,0,266.079038168,267.08631462,289.068259248,284.112863726,265.071761716,325.092891084]
["BTM24432",null,null,"BYLLNFMPKVAVFG-UHFFFAOYSA-N","InChI=1S/C8H6Cl2O2/c9-5-2-1-4(3-6(10)11)7-8(5)12-7/h1-2,7-8H,3H2","ClC(=O)CC1=CC=C(C2C1O2)Cl","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2E1;CYP3A4",42913,"4-Chlorophenylacetyl chloride","25026-34-0","UMQUIRYNOVNYPA-UHFFFAOYSA-N","BYLLNFMPKVAVFG-UHFFFAOYSA-N","InChI=1S/C8H6Cl2O2/c9-5-2-1-4(3-6(10)11)7-8(5)12-7/h1-2,7-8H,3H2","ClC(=O)CC1=CC=C(C2C1O2)Cl","BYLLNFMPKVAVFG-UHFFFAOYSA-N","InChI=1S/C8H6Cl2O2/c9-5-2-1-4(3-6(10)11)7-8(5)12-7/h1-2,7-8H,3H2","ClC(=O)CC1=CC=C(C2C1O2)Cl","C8H6Cl2O2",0.638,0,203.974484852,204.981761304,226.963705932,222.00831041,202.9672084,262.988337768]
["BTM24767","2-amino-3-(4-hydroxyphenyl)-N-naphthalen-2-ylpropanamide",null,"BZBYYTSHGRKCJJ-UHFFFAOYSA-N","InChI=1S/C19H18N2O2/c20-18(11-13-5-9-17(22)10-6-13)19(23)21-16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12,18,22H,11,20H2,(H,21,23)","Oc1ccc(cc1)CC(C(=Nc1ccc2c(c1)cccc2)O)N","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19;CYP2E1",113968,"(S)-2-amino-N-(2-naphthyl)-3-phenylpropionamide","740-57-8","QUOLUWPVABJBKU-UHFFFAOYSA-N","BZBYYTSHGRKCJJ-UHFFFAOYSA-N","InChI=1S/C19H18N2O2/c20-18(11-13-5-9-17(22)10-6-13)19(23)21-16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12,18,22H,11,20H2,(H,21,23)","Oc1ccc(cc1)CC(C(=Nc1ccc2c(c1)cccc2)O)N","BZBYYTSHGRKCJJ-UHFFFAOYSA-N","InChI=1S/C19H18N2O2/c20-18(11-13-5-9-17(22)10-6-13)19(23)21-16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12,18,22H,11,20H2,(H,21,23)","Oc1ccc(cc1)CC(C(=Nc1ccc2c(c1)cccc2)O)N","C19H18N2O2",3.305,0,306.136827836,307.144104288,329.126048916,324.170653394,305.129551384,365.150680751999]
["BTM25099",null,null,"BZRQEAVDVOPORA-UHFFFAOYSA-O","InChI=1S/C10H20N2O2/c1-8(2)10(14)11-9(7-13)6-12(3,4)5/h9,13H,1,6-7H2,2-5H3/p+1","OCC(C[N+](C)(C)C)N=C(C(=C)C)O","BTMR1061","Hydroxylation of terminal methyl","CYP3A4",73839,"Trimethyl[2-[(2-methyl-1-oxoallyl)amino]propyl]ammonium methyl sulphate","51441-65-7","QLBAQQCNCCHNEV-UHFFFAOYSA-O","BZRQEAVDVOPORA-UHFFFAOYSA-O","InChI=1S/C10H20N2O2/c1-8(2)10(14)11-9(7-13)6-12(3,4)5/h9,13H,1,6-7H2,2-5H3/p+1","OCC(C[N+](C)(C)C)N=C(C(=C)C)O","BZRQEAVDVOPORA-UHFFFAOYSA-O","InChI=1S/C10H20N2O2/c1-8(2)10(14)11-9(7-13)6-12(3,4)5/h9,13H,1,6-7H2,2-5H3/p+1","OCC(C[N+](C)(C)C)N=C(C(=C)C)O","C10H21N2O2",-0.343,1,201.160302932,202.167579384,224.149524012,219.19412849,200.15302648,260.174155848]
["BTM25427",null,null,"CAIJKIBTNDYNHC-UHFFFAOYSA-N","InChI=1S/C26H18ClF2N5O9S2/c1-10-6-11(9-30-25-19(27)24(28)32-26(29)33-25)20(15(7-10)44(38,39)40)31-14-8-16(45(41,42)43)21(34-37)18-17(14)22(35)12-4-2-3-5-13(12)23(18)36/h2-8,31,34,37H,9H2,1H3,(H,30,32,33)(H,38,39,40)(H,41,42,43)","ONc1c2c(c(cc1S(=O)(=O)O)Nc1c(CN=c3[nH]c(F)nc(c3Cl)F)cc(cc1S(=O)(=O)O)C)C(=O)c1c(C2=O)cccc1","BTMR0042","N-Hydroxylation of primary arylamine","CYP1A2;CYP2C9;CYP3A4",104087,"1-amino-4-[[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-6-sulphophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid","68413-53-6","JMKBMSGQZSPJOC-UHFFFAOYSA-N","CAIJKIBTNDYNHC-UHFFFAOYSA-N","InChI=1S/C26H18ClF2N5O9S2/c1-10-6-11(9-30-25-19(27)24(28)32-26(29)33-25)20(15(7-10)44(38,39)40)31-14-8-16(45(41,42)43)21(34-37)18-17(14)22(35)12-4-2-3-5-13(12)23(18)36/h2-8,31,34,37H,9H2,1H3,(H,30,32,33)(H,38,39,40)(H,41,42,43)","ONc1c2c(c(cc1S(=O)(=O)O)Nc1c(CN=c3[nH]c(F)nc(c3Cl)F)cc(cc1S(=O)(=O)O)C)C(=O)c1c(C2=O)cccc1","CAIJKIBTNDYNHC-UHFFFAOYSA-N","InChI=1S/C26H18ClF2N5O9S2/c1-10-6-11(9-30-25-19(27)24(28)32-26(29)33-25)20(15(7-10)44(38,39)40)31-14-8-16(45(41,42)43)21(34-37)18-17(14)22(35)12-4-2-3-5-13(12)23(18)36/h2-8,31,34,37H,9H2,1H3,(H,30,32,33)(H,38,39,40)(H,41,42,43)","ONc1c2c(c(cc1S(=O)(=O)O)Nc1c(CN=c3[nH]c(F)nc(c3Cl)F)cc(cc1S(=O)(=O)O)C)C(=O)c1c(C2=O)cccc1","C26H18Cl1F2N5O9S2",4.92099999999999,0,681.020252776,682.027529228,704.009473856,699.054078334,680.012976324,740.034105691999]
["BTM25757",null,null,"CAZIPIIBTFNEEJ-UHFFFAOYSA-N","InChI=1S/C18H21NO3/c1-19-9-8-18-11-4-3-5-13(18)22-17-12(21-2)7-6-10(14(17)18)16(20)15(11)19/h3,5-7,11,13,15-16,20H,4,8-9H2,1-2H3","COc1ccc2c3c1OC1C43CCN(C(C2O)C4CC=C1)C","BTMR0071","Allylic hydroxylation","CYP2C19;CYP2D6;CYP3A4",2902,"Desoxycodeine C","1034-48-6","WGCZJYPFTQGLTI-UHFFFAOYSA-N","CAZIPIIBTFNEEJ-UHFFFAOYSA-N","InChI=1S/C18H21NO3/c1-19-9-8-18-11-4-3-5-13(18)22-17-12(21-2)7-6-10(14(17)18)16(20)15(11)19/h3,5-7,11,13,15-16,20H,4,8-9H2,1-2H3","COc1ccc2c3c1OC1C43CCN(C(C2O)C4CC=C1)C","CAZIPIIBTFNEEJ-UHFFFAOYSA-N","InChI=1S/C18H21NO3/c1-19-9-8-18-11-4-3-5-13(18)22-17-12(21-2)7-6-10(14(17)18)16(20)15(11)19/h3,5-7,11,13,15-16,20H,4,8-9H2,1-2H3","COc1ccc2c3c1OC1C43CCN(C(C2O)C4CC=C1)C","C18H21N1O3",1.081,0,299.152143542,300.159419994,322.141364622,317.1859691,298.14486709,358.165996457999]
["BTM26089",null,null,"CBRKTJDCCJFGKF-UHFFFAOYSA-N","InChI=1S/C20H20N2O3/c21-15-9-10-16(22-11-5-7-12(23)8-6-11)18-17(15)19(24)13-3-1-2-4-14(13)20(18)25/h1-4,9-12,22-23H,5-8,21H2","OC1CCC(CC1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",95528,"1-amino-4-(cyclohexylamino)anthraquinone","6408-45-3","KXKQOXULEPSPIU-UHFFFAOYSA-N","CBRKTJDCCJFGKF-UHFFFAOYSA-N","InChI=1S/C20H20N2O3/c21-15-9-10-16(22-11-5-7-12(23)8-6-11)18-17(15)19(24)13-3-1-2-4-14(13)20(18)25/h1-4,9-12,22-23H,5-8,21H2","OC1CCC(CC1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N","CBRKTJDCCJFGKF-UHFFFAOYSA-N","InChI=1S/C20H20N2O3/c21-15-9-10-16(22-11-5-7-12(23)8-6-11)18-17(15)19(24)13-3-1-2-4-14(13)20(18)25/h1-4,9-12,22-23H,5-8,21H2","OC1CCC(CC1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N","C20H20N2O3",2.52399999999999,0,336.14739252,337.154668972,359.1366136,354.181218078,335.140116068,395.161245435999]
["BTM26417",null,null,"CCINARVPPZGWGY-UHFFFAOYSA-N","InChI=1S/C13H12O2/c1-8-4-2-3-5-10(8)11-6-9(14)7-12-13(11)15-12/h2-7,12-14H,1H3","OC1=CC2OC2C(=C1)c1ccccc1C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",111447,"2'-Methyl(1,1'-biphenyl)-3-ol","71965-05-4","MCSAAIIHOSTYBC-UHFFFAOYSA-N","AARLOZZINHGPDT-UHFFFAOYSA-N","InChI=1S/C13H12O2/c1-8-4-2-3-5-10(8)11-6-9(14)7-12-13(11)15-12/h2-6,12-13H,7H2,1H3","O=C1CC2OC2C(=C1)c1ccccc1C","AARLOZZINHGPDT-UHFFFAOYSA-N","InChI=1S/C13H12O2/c1-8-4-2-3-5-10(8)11-6-9(14)7-12-13(11)15-12/h2-6,12-13H,7H2,1H3","O=C1CC2OC2C(=C1)c1ccccc1C","C13H12O2",1.821,0,200.083729624,201.091006076,223.072950704,218.117555182,199.076453172,259.097582539999]
["BTM26750",null,null,"CCZRBIZOMGFYNF-UHFFFAOYSA-N","InChI=1S/C28H30ClN3O/c1-4-18-32(19-5-2)23-16-12-21(13-17-23)28-31-26(20-10-14-22(30-3)15-11-20)27(33-28)24-8-6-7-9-25(24)29/h6-17,30H,4-5,18-19H2,1-3H3","CCCN(c1ccc(cc1)c1nc(c(o1)c1ccccc1Cl)c1ccc(cc1)NC)CCC","BTMR1145;BTMR1142;BTMR1285","N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine;N-Demethylation of aryldimethylamine","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",255,"4-(5-(2-Chlorophenyl)-4-(4-(dimethylamino)phenyl)-oxazol-2-yl)-N,N-dipropyl-aniline","10004-39-4","CXUCBMXRZGCJIZ-UHFFFAOYSA-N","CCZRBIZOMGFYNF-UHFFFAOYSA-N","InChI=1S/C28H30ClN3O/c1-4-18-32(19-5-2)23-16-12-21(13-17-23)28-31-26(20-10-14-22(30-3)15-11-20)27(33-28)24-8-6-7-9-25(24)29/h6-17,30H,4-5,18-19H2,1-3H3","CCCN(c1ccc(cc1)c1nc(c(o1)c1ccccc1Cl)c1ccc(cc1)NC)CCC","CCZRBIZOMGFYNF-UHFFFAOYSA-N","InChI=1S/C28H30ClN3O/c1-4-18-32(19-5-2)23-16-12-21(13-17-23)28-31-26(20-10-14-22(30-3)15-11-20)27(33-28)24-8-6-7-9-25(24)29/h6-17,30H,4-5,18-19H2,1-3H3","CCCN(c1ccc(cc1)c1nc(c(o1)c1ccccc1Cl)c1ccc(cc1)NC)CCC","C28H30Cl1N3O1",8.06099999999999,0,459.20774032,460.215016772,482.1969614,477.241565878,458.200463868,518.221593236]
["BTM27077",null,null,"CDRHYTYEQQUCNO-MQDKUGBJSA-N","InChI=1S/C18H22O4S/c1-5-9-13-15(11-7-3)18(23(20,21)22)16(12-8-4)14(10-6-2)17(13)19/h5-12,19H,1-4H3,(H,20,21,22)/b9-5+,10-6?,11-7?,12-8?","CC=Cc1c(O)c(/C=C/C)c(c(c1C=CC)S(=O)(=O)O)C=CC","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",25097,"Benzenesulfonic acid, (tetrapropenyl)-, compd. with 2-propanamine (1:1)","157966-96-6","JBCCCOSVJUQMLC-UHFFFAOYSA-N","CDRHYTYEQQUCNO-MQDKUGBJSA-N","InChI=1S/C18H22O4S/c1-5-9-13-15(11-7-3)18(23(20,21)22)16(12-8-4)14(10-6-2)17(13)19/h5-12,19H,1-4H3,(H,20,21,22)/b9-5+,10-6?,11-7?,12-8?","CC=Cc1c(O)c(/C=C/C)c(c(c1C=CC)S(=O)(=O)O)C=CC","CDRHYTYEQQUCNO-UHFFFAOYSA-N","InChI=1S/C18H22O4S/c1-5-9-13-15(11-7-3)18(23(20,21)22)16(12-8-4)14(10-6-2)17(13)19/h5-12,19H,1-4H3,(H,20,21,22)","CC=Cc1c(O)c(C=CC)c(c(c1C=CC)S(=O)(=O)O)C=CC","C18H22O4S1",5.21,0,334.123879914,335.131156366,357.113100994,352.157705472,333.116603462,393.13773283]
["BTM27102",null,null,"CDSQVTRKJNWMNU-UHFFFAOYSA-N","InChI=1S/C5H4ClNO2/c6-2-1-7-5(8)4-3(2)9-4/h1-4H","ClC1C=NC(=O)C2C1O2","BTMR0110","Epoxidation of alkene","CYP2B6;CYP2E1;CYP3A4",66427,"5-chloropyridin-2-ol","4214-79-3","FIXJBLAPUNGMQW-UHFFFAOYSA-N","CDSQVTRKJNWMNU-UHFFFAOYSA-N","InChI=1S/C5H4ClNO2/c6-2-1-7-5(8)4-3(2)9-4/h1-4H","ClC1C=NC(=O)C2C1O2","CDSQVTRKJNWMNU-UHFFFAOYSA-N","InChI=1S/C5H4ClNO2/c6-2-1-7-5(8)4-3(2)9-4/h1-4H","ClC1C=NC(=O)C2C1O2","C5H4Cl1N1O2",-0.0389999999999999,0,144.993056088,146.00033254,167.982277168,163.026881646,143.985779636,204.006909003999]
["BTM27437",null,null,"CEKKDLBUVQZPKR-UHFFFAOYSA-N","InChI=1S/C13H19NO/c1-13(2,3)10-6-4-5-9-7-8-11(15)14-12(9)10/h4-6,11,14-15H,7-8H2,1-3H3","OC1CCc2c(N1)c(ccc2)C(C)(C)C","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2A6;CYP2D6;CYP3A4",115542,"8-(tert-butyl)-1,2,3,4-tetrahydroquinoline","75413-99-9","FTAFKJQTGWHYTC-UHFFFAOYSA-N","CEKKDLBUVQZPKR-UHFFFAOYSA-N","InChI=1S/C13H19NO/c1-13(2,3)10-6-4-5-9-7-8-11(15)14-12(9)10/h4-6,11,14-15H,7-8H2,1-3H3","OC1CCc2c(N1)c(ccc2)C(C)(C)C","CEKKDLBUVQZPKR-UHFFFAOYSA-N","InChI=1S/C13H19NO/c1-13(2,3)10-6-4-5-9-7-8-11(15)14-12(9)10/h4-6,11,14-15H,7-8H2,1-3H3","OC1CCc2c(N1)c(ccc2)C(C)(C)C","C13H19N1O1",2.943,0,205.146664238,206.15394069,228.135885318,223.180489796,204.139387786,264.160517154]
["BTM27765",null,null,"CFBSGLRMAQTONQ-UHFFFAOYSA-N","InChI=1S/C21H14N2O10S2/c24-12-8-15-14(18(9-12)35(31,32)33)6-11(7-17(15)34(28,29)30)22-23-19-13-4-2-1-3-10(13)5-16(20(19)25)21(26)27/h1-9,19,24H,(H,26,27)(H,28,29,30)(H,31,32,33)","Oc1cc2c(c(c1)S(=O)(=O)O)cc(cc2S(=O)(=O)O)N=NC1C(=O)C(=Cc2c1cccc2)C(=O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP3A4",124270,"4-[(4,8-disulpho-2-naphthyl)azo]-3-hydroxy-2-naphthoic acid","84030-35-3","YAIMDYCOACKSLK-UHFFFAOYSA-N","CFBSGLRMAQTONQ-UHFFFAOYSA-N","InChI=1S/C21H14N2O10S2/c24-12-8-15-14(18(9-12)35(31,32)33)6-11(7-17(15)34(28,29)30)22-23-19-13-4-2-1-3-10(13)5-16(20(19)25)21(26)27/h1-9,19,24H,(H,26,27)(H,28,29,30)(H,31,32,33)","Oc1cc2c(c(c1)S(=O)(=O)O)cc(cc2S(=O)(=O)O)N=NC1C(=O)C(=Cc2c1cccc2)C(=O)O","CFBSGLRMAQTONQ-UHFFFAOYSA-N","InChI=1S/C21H14N2O10S2/c24-12-8-15-14(18(9-12)35(31,32)33)6-11(7-17(15)34(28,29)30)22-23-19-13-4-2-1-3-10(13)5-16(20(19)25)21(26)27/h1-9,19,24H,(H,26,27)(H,28,29,30)(H,31,32,33)","Oc1cc2c(c(c1)S(=O)(=O)O)cc(cc2S(=O)(=O)O)N=NC1C(=O)C(=Cc2c1cccc2)C(=O)O","C21H14N2O10S2",1.76999999999999,0,518.008986128,519.01626258,540.998207208,536.042811686,517.001709676,577.022839044]
["BTM28095",null,null,"CFTFTVOGCZETOC-UHFFFAOYSA-N","InChI=1S/C27H29N3O7/c1-17-23(26(31)36-3)25(20-10-7-11-21(14-20)29(33)34)24(18(2)28-17)27(32)37-22-12-13-30(35,16-22)15-19-8-5-4-6-9-19/h4-11,14,22-23,25H,12-13,15-16H2,1-3H3","COC(=O)C1C(=NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OC1CCN(=O)(C1)Cc1ccccc1)C)C","BTMR1099;BTMR1100","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine","CYP1A2;CYP2C8;CYP2C19;CYP2D6;CYP3A4",3743,"mepirodipine","104713-75-9","XHEATHCDTLUVIM-UHFFFAOYSA-N","CFTFTVOGCZETOC-UHFFFAOYSA-N","InChI=1S/C27H29N3O7/c1-17-23(26(31)36-3)25(20-10-7-11-21(14-20)29(33)34)24(18(2)28-17)27(32)37-22-12-13-30(35,16-22)15-19-8-5-4-6-9-19/h4-11,14,22-23,25H,12-13,15-16H2,1-3H3","COC(=O)C1C(=NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC1CCN(=O)(C1)Cc1ccccc1)C)C","CFTFTVOGCZETOC-UHFFFAOYSA-N","InChI=1S/C27H29N3O7/c1-17-23(26(31)36-3)25(20-10-7-11-21(14-20)29(33)34)24(18(2)28-17)27(32)37-22-12-13-30(35,16-22)15-19-8-5-4-6-9-19/h4-11,14,22-23,25H,12-13,15-16H2,1-3H3","COC(=O)C1C(=NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC1CCN(=O)(C1)Cc1ccccc1)C)C","C27H29N3O7",1.504,0,507.200550298,508.20782675,530.189771378,525.234375856,506.193273846,566.214403214]
["BTM28430",null,null,"CGKQKOGPJZZWDM-UHFFFAOYSA-N","InChI=1S/C8H8BrClO/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,8,11H,5H2","OC(Cc1ccc(cc1)Cl)Br","BTMR1079","Hydroxylation of carbon adjacent to halogen","CYP2E1",97641,"1-Bromo-2-(4-chlorophenyl)ethane","6529-53-9","YAFMYKFAUNCQPU-UHFFFAOYSA-N","CGKQKOGPJZZWDM-UHFFFAOYSA-N","InChI=1S/C8H8BrClO/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,8,11H,5H2","OC(Cc1ccc(cc1)Cl)Br","CGKQKOGPJZZWDM-UHFFFAOYSA-N","InChI=1S/C8H8BrClO/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,8,11H,5H2","OC(Cc1ccc(cc1)Cl)Br","C8H8Br1Cl1O1",2.773,0,233.944705486,234.951981938,256.933926566,251.978531044,232.937429034,292.958558402]
["BTM28756",null,null,"CHCFOLMDJIAYGL-UHFFFAOYSA-N","InChI=1S/C12H15NO5/c1-13(7-14)8-4-5-9(11(15)17-2)10(6-8)12(16)18-3/h4-6,14H,7H2,1-3H3","OCN(c1ccc(c(c1)C(=O)OC)C(=O)OC)C","BTMR1283","alpha-Hydroxylation of aryldimethylamine","CYP1A2;CYP2C19;CYP2D6",63669,"Dimethyl 4-dimethylaminophthalate","39617-05-5","IQMSCTLQIWAFDD-UHFFFAOYSA-N","CHCFOLMDJIAYGL-UHFFFAOYSA-N","InChI=1S/C12H15NO5/c1-13(7-14)8-4-5-9(11(15)17-2)10(6-8)12(16)18-3/h4-6,14H,7H2,1-3H3","OCN(c1ccc(c(c1)C(=O)OC)C(=O)OC)C","CHCFOLMDJIAYGL-UHFFFAOYSA-N","InChI=1S/C12H15NO5/c1-13(7-14)8-4-5-9(11(15)17-2)10(6-8)12(16)18-3/h4-6,14H,7H2,1-3H3","OCN(c1ccc(c(c1)C(=O)OC)C(=O)OC)C","C12H15N1O5",1.531,0,253.09502259,254.102299042,276.08424367,271.128848148,252.087746138,312.108875506]
["BTM29087",null,null,"CHTYOACHJPUKLK-UHFFFAOYSA-N","InChI=1S/C15H10BrFN2O2/c16-10-5-9-12(6-13(10)20)19-14(21)7-18-15(9)8-3-1-2-4-11(8)17/h1-6,20H,7H2,(H,19,21)","OC1=Nc2cc(O)c(cc2C(=NC1)c1ccccc1F)Br","BTMR1030;BTMR1040","Aromatic hydroxylation of fused benzene ring;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",45877,"7-Bromo-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one","2647-50-9","ZRKDDZBVSZLOFS-UHFFFAOYSA-N","CHTYOACHJPUKLK-UHFFFAOYSA-N","InChI=1S/C15H10BrFN2O2/c16-10-5-9-12(6-13(10)20)19-14(21)7-18-15(9)8-3-1-2-4-11(8)17/h1-6,20H,7H2,(H,19,21)","OC1=Nc2cc(O)c(cc2C(=NC1)c1ccccc1F)Br","CHTYOACHJPUKLK-UHFFFAOYSA-N","InChI=1S/C15H10BrFN2O2/c16-10-5-9-12(6-13(10)20)19-14(21)7-18-15(9)8-3-1-2-4-11(8)17/h1-6,20H,7H2,(H,19,21)","OC1=Nc2cc(O)c(cc2C(=NC1)c1ccccc1F)Br","C15H10Br1F1N2O2",3.009,0,347.99096868,348.998245132,370.98018976,366.024794238,346.983692228,407.004821596]
["BTM29416",null,null,"CILUTVMDNYCVLD-UHFFFAOYSA-N","InChI=1S/C13H17NO2/c15-12-9-14(7-6-13(12)10-16-13)8-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2","OC1CN(CCC21CO2)Cc1ccccc1","BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2",33935,"6-Benzyl-1-oxa-6-azaspiro(2,5)octane","19867-34-6","KJKHFQBTYMJFNP-UHFFFAOYSA-N","CILUTVMDNYCVLD-UHFFFAOYSA-N","InChI=1S/C13H17NO2/c15-12-9-14(7-6-13(12)10-16-13)8-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2","OC1CN(CCC21CO2)Cc1ccccc1","CILUTVMDNYCVLD-UHFFFAOYSA-N","InChI=1S/C13H17NO2/c15-12-9-14(7-6-13(12)10-16-13)8-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2","OC1CN(CCC21CO2)Cc1ccccc1","C13H17N1O2",0.88,0,219.125928794,220.133205246,242.115149874,237.159754352,218.118652342,278.139781709999]
["BTM29750",null,null,"CJCQRSJKQSSURV-UHFFFAOYSA-N","InChI=1S/C6H11NO2/c1-2-3-7(6-9)4-5-8/h5-6H,2-4H2,1H3","CCCN(CC=O)C=O","BTMR0052;BTMR1131","O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4;CYP2C8",144037,"N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]formamide","NOCAS_891617","UYGPHUXNXJCWGM-UHFFFAOYSA-N","CJCQRSJKQSSURV-UHFFFAOYSA-N","InChI=1S/C6H11NO2/c1-2-3-7(6-9)4-5-8/h5-6H,2-4H2,1H3","CCCN(CC=O)C=O","CJCQRSJKQSSURV-UHFFFAOYSA-N","InChI=1S/C6H11NO2/c1-2-3-7(6-9)4-5-8/h5-6H,2-4H2,1H3","CCCN(CC=O)C=O","C6H11N1O2",0.192999999999999,0,129.078978602,130.086255054,152.068199682,147.11280416,128.07170215,188.092831517999]
["BTM30081","3-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropyl)cyclohexan-1-ol",null,"CJUSMVNBXWYTOZ-UHFFFAOYSA-N","InChI=1S/C19H29NO2/c21-18-10-6-9-17(15-18)19(22,16-7-2-1-3-8-16)11-14-20-12-4-5-13-20/h1-3,7-8,17-18,21-22H,4-6,9-15H2","OC1CCCC(C1)C(c1ccccc1)(CCN1CCCC1)O","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2C9;CYP2C19;CYP2D6;CYP3A4","52564;22784","PROCYCLIDINE HYDROCHLORIDE;Procyclidine hydrochloride","30953-82-3;1508-76-5","WYDUSKDSKCASEF-UHFFFAOYSA-N","CJUSMVNBXWYTOZ-UHFFFAOYSA-N","InChI=1S/C19H29NO2/c21-18-10-6-9-17(15-18)19(22,16-7-2-1-3-8-16)11-14-20-12-4-5-13-20/h1-3,7-8,17-18,21-22H,4-6,9-15H2","OC1CCCC(C1)C(c1ccccc1)(CCN1CCCC1)O","CJUSMVNBXWYTOZ-UHFFFAOYSA-N","InChI=1S/C19H29NO2/c21-18-10-6-9-17(15-18)19(22,16-7-2-1-3-8-16)11-14-20-12-4-5-13-20/h1-3,7-8,17-18,21-22H,4-6,9-15H2","OC1CCCC(C1)C(c1ccccc1)(CCN1CCCC1)O","C19H29N1O2",2.5,0,303.219829178,304.22710563,326.209050258,321.253654736,302.212552726,362.233682093999]
["BTM30408",null,null,"CKKLFPYWSBBLDS-UHFFFAOYSA-N","InChI=1S/C14H12N2OS/c1-10(17)9-16-11-5-2-3-6-12(11)18-13-7-4-8-15-14(13)16/h2-8H,9H2,1H3","CC(=O)CN1c2ccccc2Sc2c1nccc2","BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",11432,"Isothipendyl hydrochloride","1225-60-1","OQJBSDFFQWMKBQ-UHFFFAOYSA-N","CKKLFPYWSBBLDS-UHFFFAOYSA-N","InChI=1S/C14H12N2OS/c1-10(17)9-16-11-5-2-3-6-12(11)18-13-7-4-8-15-14(13)16/h2-8H,9H2,1H3","CC(=O)CN1c2ccccc2Sc2c1nccc2","CKKLFPYWSBBLDS-UHFFFAOYSA-N","InChI=1S/C14H12N2OS/c1-10(17)9-16-11-5-2-3-6-12(11)18-13-7-4-8-15-14(13)16/h2-8H,9H2,1H3","CC(=O)CN1c2ccccc2Sc2c1nccc2","C14H12N2O1S1",3.213,0,256.067033754,257.074310206,279.056254834,274.100859312,255.059757302,315.08088667]
["BTM30741",null,null,"CLBUKJLLFHYVNQ-UHFFFAOYSA-N","InChI=1S/C17H24O3/c1-8-10-5-9(17(8,2)3)6-11(10)12-7-13(18)15(19-4)16-14(12)20-16/h7-11,14,16,18H,5-6H2,1-4H3","COC1=C(O)C=C(C2C1O2)C1CC2CC1C(C2(C)C)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",17644,"(exo,exo)-2-methoxy-5-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)phenol","13746-57-1","HOWLDRFFEKSVNK-UHFFFAOYSA-N","MSQHMJKLEAMXOU-UHFFFAOYSA-N","InChI=1S/C17H24O3/c1-8-10-5-9(17(8,2)3)6-11(10)12-7-13(18)15(19-4)16-14(12)20-16/h7-11,14-16H,5-6H2,1-4H3","COC1C(=O)C=C(C2C1O2)C1CC2CC1C(C2(C)C)C","MSQHMJKLEAMXOU-UHFFFAOYSA-N","InChI=1S/C17H24O3/c1-8-10-5-9(17(8,2)3)6-11(10)12-7-13(18)15(19-4)16-14(12)20-16/h7-11,14-16H,5-6H2,1-4H3","COC1C(=O)C=C(C2C1O2)C1CC2CC1C(C2(C)C)C","C17H24O3",3.48899999999999,0,276.172544628,277.17982108,299.161765708,294.206370186,275.165268176,335.186397544]
["BTM31067",null,null,"CLTQQLCOFBXHNC-UHFFFAOYSA-N","InChI=1S/C14H12N2O2/c15-16-13(10-6-8-12(17)9-7-10)14(18)11-4-2-1-3-5-11/h1-9,13,15,17H","N=NC(C(=O)c1ccccc1)c1ccc(cc1)O","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19;CYP2E1",77360,"Hydrazonodeoxybenzoin","5344-88-7","CQIAYZYYLOHTSZ-UHFFFAOYSA-N","CLTQQLCOFBXHNC-UHFFFAOYSA-N","InChI=1S/C14H12N2O2/c15-16-13(10-6-8-12(17)9-7-10)14(18)11-4-2-1-3-5-11/h1-9,13,15,17H","N=NC(C(=O)c1ccccc1)c1ccc(cc1)O","CLTQQLCOFBXHNC-UHFFFAOYSA-N","InChI=1S/C14H12N2O2/c15-16-13(10-6-8-12(17)9-7-10)14(18)11-4-2-1-3-5-11/h1-9,13,15,17H","N=NC(C(=O)c1ccccc1)c1ccc(cc1)O","C14H12N2O2",3.57,0,240.089877644,241.097154096,263.079098724,258.123703202,239.082601192,299.10373056]
["BTM31092","N-butyl-N-ethyl-1-propylsulfinylformamide","51892-60-5","CLVBKBBNAPWYIO-UHFFFAOYSA-N","InChI=1S/C10H21NO2S/c1-4-7-8-11(6-3)10(12)14(13)9-5-2/h4-9H2,1-3H3","CCCCN(C(=O)S(=O)CCC)CC","BTMR1126","S-Oxidation of thiocarbamate","CYP2A6;CYP2B6;CYP2C9;CYP2D6;CYP2E1;CYP3A4",6724,"Pebulate","1114-71-2","SGEJQUSYQTVSIU-UHFFFAOYSA-N","CLVBKBBNAPWYIO-UHFFFAOYSA-N","InChI=1S/C10H21NO2S/c1-4-7-8-11(6-3)10(12)14(13)9-5-2/h4-9H2,1-3H3","CCCCN(C(=O)S(=O)CCC)CC","CLVBKBBNAPWYIO-UHFFFAOYSA-N","InChI=1S/C10H21NO2S/c1-4-7-8-11(6-3)10(12)14(13)9-5-2/h4-9H2,1-3H3","CCCCN(C(=O)S(=O)CCC)CC","C10H21N1O2S1",0.828,0,219.129299652,220.136576104,242.118520732,237.16312521,218.1220232,278.143152567999]
["BTM31589",null,null,"CMVRDYSGEOUQHS-UHFFFAOYSA-N","InChI=1S/C22H14O/c23-20-8-7-15-9-19-13-22-16(10-17(19)11-18(15)12-20)6-5-14-3-1-2-4-21(14)22/h1-13,23H","Oc1ccc2c(c1)cc1c(c2)cc2c(c1)ccc1c2cccc1","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP2E1;CYP3A4",39027,"Benzo[a]naphthacene","226-88-0","JTRPLRMCBJSBJV-UHFFFAOYSA-N","CMVRDYSGEOUQHS-UHFFFAOYSA-N","InChI=1S/C22H14O/c23-20-8-7-15-9-19-13-22-16(10-17(19)11-18(15)12-20)6-5-14-3-1-2-4-21(14)22/h1-13,23H","Oc1ccc2c(c1)cc1c(c2)cc2c(c1)ccc1c2cccc1","CMVRDYSGEOUQHS-UHFFFAOYSA-N","InChI=1S/C22H14O/c23-20-8-7-15-9-19-13-22-16(10-17(19)11-18(15)12-20)6-5-14-3-1-2-4-21(14)22/h1-13,23H","Oc1ccc2c(c1)cc1c(c2)cc2c(c1)ccc1c2cccc1","C22H14O1",6.67999999999999,0,294.104465068,295.11174152,317.093686148,312.138290626,293.097188616,353.118317984]
["BTM31750",null,null,"CNDMDVUXTUDADG-UHFFFAOYSA-N","InChI=1S/C11H9NO2/c13-7-8-14-10-5-1-3-9-4-2-6-12-11(9)10/h1-7H,8H2","O=CCOc1cccc2c1nccc2","BTMR1129","O-Dealkylation of dialkylether","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",83669,"1,11-Bis(8-quinolinyloxy)-3,6,9-trioxaundecane","57310-75-5","GHYUCQLUMXYVRT-UHFFFAOYSA-N","CNDMDVUXTUDADG-UHFFFAOYSA-N","InChI=1S/C11H9NO2/c13-7-8-14-10-5-1-3-9-4-2-6-12-11(9)10/h1-7H,8H2","O=CCOc1cccc2c1nccc2","CNDMDVUXTUDADG-UHFFFAOYSA-N","InChI=1S/C11H9NO2/c13-7-8-14-10-5-1-3-9-4-2-6-12-11(9)10/h1-7H,8H2","O=CCOc1cccc2c1nccc2","C11H9N1O2",1.83599999999999,0,187.063328538,188.07060499,210.052549618,205.097154096,186.056052086,246.077181453999]
["BTM32081",null,null,"CNUSQUQILJDDAS-UHFFFAOYSA-N","InChI=1S/C15H11NOS/c17-12-7-8-14-11(10-12)6-9-15(16-14)18-13-4-2-1-3-5-13/h1-10,17H","Oc1ccc2c(c1)ccc(n2)Sc1ccccc1","BTMR0052;BTMR1133;BTMR1030","O-Dealkylation;O-Aryl demethylation;Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4;CYP2A6;CYP2B6;CYP2C8","91353;38067","Methyl 2-phenylthio-6-quinolyl ether;Quinoline, 2-(phenylthio)-","61931-86-0;22190-12-1","APNJFVPUIDYMQH-UHFFFAOYSA-N;BCOSVBKPHCKEII-UHFFFAOYSA-N","CNUSQUQILJDDAS-UHFFFAOYSA-N","InChI=1S/C15H11NOS/c17-12-7-8-14-11(10-12)6-9-15(16-14)18-13-4-2-1-3-5-13/h1-10,17H","Oc1ccc2c(c1)ccc(n2)Sc1ccccc1","CNUSQUQILJDDAS-UHFFFAOYSA-N","InChI=1S/C15H11NOS/c17-12-7-8-14-11(10-12)6-9-15(16-14)18-13-4-2-1-3-5-13/h1-10,17H","Oc1ccc2c(c1)ccc(n2)Sc1ccccc1","C15H11N1O1S1",4.003,0,253.056134712,254.063411164,276.045355792,271.08996027,252.04885826,312.069987628]
["BTM32413",null,null,"COMQTLKRQOOYJE-UHFFFAOYSA-N","InChI=1S/C37H29N3O10S3/c41-51(42,43)32-10-4-1-7-28(32)38-25-17-13-23(14-18-25)35(24-15-19-26(20-16-24)39-29-8-2-5-11-33(29)52(44,45)46)27-21-22-31(37-36(27)50-37)40-30-9-3-6-12-34(30)53(47,48)49/h1-22,36-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49)","OS(=O)(=O)c1ccccc1N=C1C=CC(=C(c2ccc(cc2)Nc2ccccc2S(=O)(=O)O)c2ccc(cc2)Nc2ccccc2S(=O)(=O)O)C2C1O2","BTMR0110","Epoxidation of alkene","CYP2C8;CYP2C9;CYP3A4",49582,"Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate","28983-56-4","MVPQGXLTLMQOIQ-UHFFFAOYSA-N","COMQTLKRQOOYJE-UHFFFAOYSA-N","InChI=1S/C37H29N3O10S3/c41-51(42,43)32-10-4-1-7-28(32)38-25-17-13-23(14-18-25)35(24-15-19-26(20-16-24)39-29-8-2-5-11-33(29)52(44,45)46)27-21-22-31(37-36(27)50-37)40-30-9-3-6-12-34(30)53(47,48)49/h1-22,36-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49)","OS(=O)(=O)c1ccccc1N=C1C=CC(=C(c2ccc(cc2)Nc2ccccc2S(=O)(=O)O)c2ccc(cc2)Nc2ccccc2S(=O)(=O)O)C2C1O2","COMQTLKRQOOYJE-UHFFFAOYSA-N","InChI=1S/C37H29N3O10S3/c41-51(42,43)32-10-4-1-7-28(32)38-25-17-13-23(14-18-25)35(24-15-19-26(20-16-24)39-29-8-2-5-11-33(29)52(44,45)46)27-21-22-31(37-36(27)50-37)40-30-9-3-6-12-34(30)53(47,48)49/h1-22,36-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49)","OS(=O)(=O)c1ccccc1N=C1C=CC(=C(c2ccc(cc2)Nc2ccccc2S(=O)(=O)O)c2ccc(cc2)Nc2ccccc2S(=O)(=O)O)C2C1O2","C37H29N3O10S3",5.86,0,771.101506348,772.1087828,794.090727428,789.135331906,770.094229896,830.115359264]
["BTM32740",null,null,"CPDMFLASZFQTDN-UHFFFAOYSA-N","InChI=1S/C25H21N3O7S/c1-13-3-7-20(14(2)9-13)26-25(32)19-11-15-10-16(29)4-6-18(15)23(24(19)31)28-27-21-12-17(36(33,34)35)5-8-22(21)30/h3-12,23,29-30H,1-2H3,(H,26,32)(H,33,34,35)","Oc1ccc2c(c1)C=C(C(=O)C2N=Nc1cc(ccc1O)S(=O)(=O)O)C(=Nc1ccc(cc1C)C)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP3A4",22331,"Sodium 3-[[3-[[(2,4-dimethylphenyl)amino]carbonyl]-2-hydroxy-1-naphthyl]azo]-4-hydroxybenzenesulphonate","14936-97-1","JAFVHUYNHAMIII-UHFFFAOYSA-N","CPDMFLASZFQTDN-UHFFFAOYSA-N","InChI=1S/C25H21N3O7S/c1-13-3-7-20(14(2)9-13)26-25(32)19-11-15-10-16(29)4-6-18(15)23(24(19)31)28-27-21-12-17(36(33,34)35)5-8-22(21)30/h3-12,23,29-30H,1-2H3,(H,26,32)(H,33,34,35)","Oc1ccc2c(c1)C=C(C(=O)C2N=Nc1cc(ccc1O)S(=O)(=O)O)C(=Nc1ccc(cc1C)C)O","CPDMFLASZFQTDN-UHFFFAOYSA-N","InChI=1S/C25H21N3O7S/c1-13-3-7-20(14(2)9-13)26-25(32)19-11-15-10-16(29)4-6-18(15)23(24(19)31)28-27-21-12-17(36(33,34)35)5-8-22(21)30/h3-12,23,29-30H,1-2H3,(H,26,32)(H,33,34,35)","Oc1ccc2c(c1)C=C(C(=O)C2N=Nc1cc(ccc1O)S(=O)(=O)O)C(=Nc1ccc(cc1C)C)O","C25H21N3O7S1",3.825,0,507.110020772,508.117297224,530.099241852,525.14384633,506.10274432,566.123873688]
["BTM33071",null,null,"CPVPSSDAZODDLG-UHFFFAOYSA-N","InChI=1S/C24H50N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-24(28)26-22-29-21-19-23(2)27/h23,27H,3-22H2,1-2H3,(H2,25,26,28)","CCCCCCCCCCCCCCCCCCN=C(NCOCCC(O)C)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP3A4",140420,"1-(butoxymethyl)-3-octadecylurea","94277-84-6","HWSGWVHMCJKESQ-UHFFFAOYSA-N","CPVPSSDAZODDLG-UHFFFAOYSA-N","InChI=1S/C24H50N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-24(28)26-22-29-21-19-23(2)27/h23,27H,3-22H2,1-2H3,(H2,25,26,28)","CCCCCCCCCCCCCCCCCCN=C(NCOCCC(O)C)O","CPVPSSDAZODDLG-UHFFFAOYSA-N","InChI=1S/C24H50N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-24(28)26-22-29-21-19-23(2)27/h23,27H,3-22H2,1-2H3,(H2,25,26,28)","CCCCCCCCCCCCCCCCCCN=C(NCOCCC(O)C)O","C24H50N2O3",9.402,0,414.38214348,415.389419932,437.37136456,432.415969038,413.374867028,473.395996395999]
["BTM33399",null,null,"CQNSRFNGJYIOAF-UHFFFAOYSA-N","InChI=1S/C18H27NO3/c1-14(18(21,22)16-10-6-3-7-11-16)19-13-12-17(20)15-8-4-2-5-9-15/h3,6-7,10-11,14-15,19,21-22H,2,4-5,8-9,12-13H2,1H3","CC(C(c1ccccc1)(O)O)NCCC(=O)C1CCCCC1","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP2D6;CYP3A4",112668,"[R-(R*,S*)]-1-cyclohexyl-3-[(2-hydroxy-1-methyl-2-phenylethyl)amino]propan-1-one hydrochloride","72913-80-5","UEELVIXXTBPOCF-UHFFFAOYSA-N","CQNSRFNGJYIOAF-UHFFFAOYSA-N","InChI=1S/C18H27NO3/c1-14(18(21,22)16-10-6-3-7-11-16)19-13-12-17(20)15-8-4-2-5-9-15/h3,6-7,10-11,14-15,19,21-22H,2,4-5,8-9,12-13H2,1H3","CC(C(c1ccccc1)(O)O)NCCC(=O)C1CCCCC1","CQNSRFNGJYIOAF-UHFFFAOYSA-N","InChI=1S/C18H27NO3/c1-14(18(21,22)16-10-6-3-7-11-16)19-13-12-17(20)15-8-4-2-5-9-15/h3,6-7,10-11,14-15,19,21-22H,2,4-5,8-9,12-13H2,1H3","CC(C(c1ccccc1)(O)O)NCCC(=O)C1CCCCC1","C18H27N1O3",2.22099999999999,0,305.199093734,306.206370186,328.188314814,323.232919292,304.191817282,364.21294665]
["BTM33729",null,null,"CREXWCGCJMGNGJ-UHFFFAOYSA-N","InChI=1S/C6H8N2O3S/c9-2-1-3-4(10)7-6(12)8-5(3)11/h3,9H,1-2H2,(H2,7,8,10,11,12)","OCCC1C(=NC(=S)N=C1O)O","BTMR1061","Hydroxylation of terminal methyl","CYP2E1;CYP3A4",66296,"4,6(1H,5H)-Pyrimidinedione, 5-ethyldihydro-2-thioxo-","42039-81-6","BILGEDJBYOAIMI-UHFFFAOYSA-N","CREXWCGCJMGNGJ-UHFFFAOYSA-N","InChI=1S/C6H8N2O3S/c9-2-1-3-4(10)7-6(12)8-5(3)11/h3,9H,1-2H2,(H2,7,8,10,11,12)","OCCC1C(=NC(=S)N=C1O)O","CREXWCGCJMGNGJ-UHFFFAOYSA-N","InChI=1S/C6H8N2O3S/c9-2-1-3-4(10)7-6(12)8-5(3)11/h3,9H,1-2H2,(H2,7,8,10,11,12)","OCCC1C(=NC(=S)N=C1O)O","C6H8N2O3S1",-1.654,0,188.025562866,189.032839318,211.014783946,206.059388424,187.018286414,247.039415782]
["BTM34061",null,null,"CRXAEWHFGSVWSC-UHFFFAOYSA-N","InChI=1S/C14H29NO/c1-12(2,3)11-9-8-10-14(16,15(11)7)13(4,5)6/h11,16H,8-10H2,1-7H3","CN1C(CCCC1(O)C(C)(C)C)C(C)(C)C","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2B6;CYP2D6",127518,"2,6-di-tert-butyl-1-methylpiperidine","85237-78-1","GWIVMGASCWOOFD-UHFFFAOYSA-N","CRXAEWHFGSVWSC-UHFFFAOYSA-N","InChI=1S/C14H29NO/c1-12(2,3)11-9-8-10-14(16,15(11)7)13(4,5)6/h11,16H,8-10H2,1-7H3","CN1C(CCCC1(O)C(C)(C)C)C(C)(C)C","CRXAEWHFGSVWSC-UHFFFAOYSA-N","InChI=1S/C14H29NO/c1-12(2,3)11-9-8-10-14(16,15(11)7)13(4,5)6/h11,16H,8-10H2,1-7H3","CN1C(CCCC1(O)C(C)(C)C)C(C)(C)C","C14H29N1O1",3.369,0,227.224914558,228.23219101,250.214135638,245.258740116,226.217638106,286.238767474]
["BTM34392",null,null,"CSOFQDVOBIWBLS-UHFFFAOYSA-N","InChI=1S/C21H20Cl2N2O6S/c22-16-3-6-19(20(23)9-16)21(13-25-8-7-24-14-25)29-11-17(31-21)12-30-32(27,28)18-4-1-15(10-26)2-5-18/h1-9,14,17,26H,10-13H2","OCc1ccc(cc1)S(=O)(=O)OCC1COC(O1)(Cn1cncc1)c1ccc(cc1Cl)Cl","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4","128402;16072","cis-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-ylmethyl toluene-p-sulphonate;1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-methylbenzenesulfonate (ester), (2R,4R)-rel-","85650-50-6;134071-44-6","WAXNIYHZFWRPGS-UHFFFAOYSA-N","CSOFQDVOBIWBLS-UHFFFAOYSA-N","InChI=1S/C21H20Cl2N2O6S/c22-16-3-6-19(20(23)9-16)21(13-25-8-7-24-14-25)29-11-17(31-21)12-30-32(27,28)18-4-1-15(10-26)2-5-18/h1-9,14,17,26H,10-13H2","OCc1ccc(cc1)S(=O)(=O)OCC1COC(O1)(Cn1cncc1)c1ccc(cc1Cl)Cl","CSOFQDVOBIWBLS-UHFFFAOYSA-N","InChI=1S/C21H20Cl2N2O6S/c22-16-3-6-19(20(23)9-16)21(13-25-8-7-24-14-25)29-11-17(31-21)12-30-32(27,28)18-4-1-15(10-26)2-5-18/h1-9,14,17,26H,10-13H2","OCc1ccc(cc1)S(=O)(=O)OCC1COC(O1)(Cn1cncc1)c1ccc(cc1Cl)Cl","C21H20Cl2N2O6S1",2.15699999999999,0,498.04191253,499.049188982,521.03113361,516.075738088,497.034636078,557.055765446]
["BTM34726",null,null,"CTFXDGQIHLFSAM-FMWAKIAMSA-N","InChI=1S/C27H25Cl2N7O5S/c1-5-35(6-2)27-30-23(15-8-7-9-20-25(15)41-20)26(42-27)34-32-19-13-21(39-3)18(12-22(19)40-4)31-33-24-16(28)10-14(36(37)38)11-17(24)29/h7-13,20,25H,5-6H2,1-4H3/b33-31+,34-32+","CCN(c1nc(c(s1)/N=N/c1cc(OC)c(cc1OC)/N=N/c1c(Cl)cc(cc1Cl)N(=O)=O)C1=CC=CC2C1O2)CC","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",119980,"5-[[4-[(2,6-dichloro-4-nitrophenyl)azo]-2,5-dimethoxyphenyl]azo]-N,N-diethyl-4-phenyl-2-thiazol-2-amine","80030-27-9","SKVOGRRSRURXIL-UHFFFAOYSA-N","CTFXDGQIHLFSAM-FMWAKIAMSA-N","InChI=1S/C27H25Cl2N7O5S/c1-5-35(6-2)27-30-23(15-8-7-9-20-25(15)41-20)26(42-27)34-32-19-13-21(39-3)18(12-22(19)40-4)31-33-24-16(28)10-14(36(37)38)11-17(24)29/h7-13,20,25H,5-6H2,1-4H3/b33-31+,34-32+","CCN(c1nc(c(s1)/N=N/c1cc(OC)c(cc1OC)/N=N/c1c(Cl)cc(cc1Cl)[N+](=O)[O-])C1=CC=CC2C1O2)CC","CTFXDGQIHLFSAM-UHFFFAOYSA-N","InChI=1S/C27H25Cl2N7O5S/c1-5-35(6-2)27-30-23(15-8-7-9-20-25(15)41-20)26(42-27)34-32-19-13-21(39-3)18(12-22(19)40-4)31-33-24-16(28)10-14(36(37)38)11-17(24)29/h7-13,20,25H,5-6H2,1-4H3","CCN(c1nc(c(s1)N=Nc1cc(OC)c(cc1OC)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])C1=CC=CC2C1O2)CC","C27H25Cl2N7O5S1",7.391,0,629.10149312,630.108769572,652.0907142,647.135318678,628.094216668,688.115346036]
["BTM35055",null,null,"CTWRLUQOHXRFJN-UHFFFAOYSA-N","InChI=1S/C15H10O8S3/c16-12-6-9(25(18,19)20)2-1-8(12)5-14-15(17)11-4-3-10(26(21,22)23)7-13(11)24-14/h1-7,16H,(H,18,19,20)(H,21,22,23)","Oc1cc(ccc1C=C1Sc2c(C1=O)ccc(c2)S(=O)(=O)O)S(=O)(=O)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9;CYP2C19;CYP3A4",104858,"Dipotassium 2,3-dihydro-3-oxo-2-[(4-sulphonatophenyl)methylene]benzo[b]thiophene-6-sulphonate","68516-62-1","HFNVTAIITUKJQM-UHFFFAOYSA-N","CTWRLUQOHXRFJN-UHFFFAOYSA-N","InChI=1S/C15H10O8S3/c16-12-6-9(25(18,19)20)2-1-8(12)5-14-15(17)11-4-3-10(26(21,22)23)7-13(11)24-14/h1-7,16H,(H,18,19,20)(H,21,22,23)","Oc1cc(ccc1C=C1Sc2c(C1=O)ccc(c2)S(=O)(=O)O)S(=O)(=O)O","CTWRLUQOHXRFJN-UHFFFAOYSA-N","InChI=1S/C15H10O8S3/c16-12-6-9(25(18,19)20)2-1-8(12)5-14-15(17)11-4-3-10(26(21,22)23)7-13(11)24-14/h1-7,16H,(H,18,19,20)(H,21,22,23)","Oc1cc(ccc1C=C1Sc2c(C1=O)ccc(c2)S(=O)(=O)O)S(=O)(=O)O","C15H10O8S3",0.757999999999999,0,413.95377947,414.961055922,436.94300055,431.987605028,412.946503018,472.967632386]
["BTM35080",null,null,"CTYKGSWKOQHZNC-UHFFFAOYSA-N","InChI=1S/C8H10N2O4/c1-14-7-3(8(12)13)2-4(9)5(10)6(7)11/h2,11H,9-10H2,1H3,(H,12,13)","COc1c(cc(c(c1O)N)N)C(=O)O","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C19;CYP2D6;CYP3A4;CYP2E1",86826,"4,5-diamino-o-anisic acid","59338-91-9","LYFZXIXVTGAHSZ-UHFFFAOYSA-N","CTYKGSWKOQHZNC-UHFFFAOYSA-N","InChI=1S/C8H10N2O4/c1-14-7-3(8(12)13)2-4(9)5(10)6(7)11/h2,11H,9-10H2,1H3,(H,12,13)","COc1c(cc(c(c1O)N)N)C(=O)O","CTYKGSWKOQHZNC-UHFFFAOYSA-N","InChI=1S/C8H10N2O4/c1-14-7-3(8(12)13)2-4(9)5(10)6(7)11/h2,11H,9-10H2,1H3,(H,12,13)","COc1c(cc(c(c1O)N)N)C(=O)O","C8H10N2O4",-0.327,0,198.06405682,199.071333272,221.0532779,216.097882378,197.056780368,257.077909736]
["BTM35412",null,null,"CUPBYVVDOANZCL-UHFFFAOYSA-N","InChI=1S/C52H61ClN2O9S/c1-10-51(6,7)39-31-40(52(8,9)11-2)45-46(64-45)44(39)61-29-15-18-43(56)54-34-19-28-41(53)42(30-34)55-49(58)47(48(57)50(3,4)5)63-36-22-26-38(27-23-36)65(59,60)37-24-20-35(21-25-37)62-32-33-16-13-12-14-17-33/h12-14,16-17,19-28,30-31,45-47H,10-11,15,18,29,32H2,1-9H3,(H,54,56)(H,55,58)","CCC(C1=CC(=C(C2C1O2)OCCCC(=Nc1ccc(c(c1)N=C(C(C(=O)C(C)(C)C)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OCc1ccccc1)O)Cl)O)C(CC)(C)C)(C)C","BTMR1028","Epoxidation of arene","CYP2B6;CYP2C8;CYP2C9;CYP3A4",52254,"N-[5-[[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]-1-ox","30744-85-5","AHFGXYNQFIKDFT-UHFFFAOYSA-N","CUPBYVVDOANZCL-UHFFFAOYSA-N","InChI=1S/C52H61ClN2O9S/c1-10-51(6,7)39-31-40(52(8,9)11-2)45-46(64-45)44(39)61-29-15-18-43(56)54-34-19-28-41(53)42(30-34)55-49(58)47(48(57)50(3,4)5)63-36-22-26-38(27-23-36)65(59,60)37-24-20-35(21-25-37)62-32-33-16-13-12-14-17-33/h12-14,16-17,19-28,30-31,45-47H,10-11,15,18,29,32H2,1-9H3,(H,54,56)(H,55,58)","CCC(C1=CC(=C(C2C1O2)OCCCC(=Nc1ccc(c(c1)N=C(C(C(=O)C(C)(C)C)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OCc1ccccc1)O)Cl)O)C(CC)(C)C)(C)C","CUPBYVVDOANZCL-UHFFFAOYSA-N","InChI=1S/C52H61ClN2O9S/c1-10-51(6,7)39-31-40(52(8,9)11-2)45-46(64-45)44(39)61-29-15-18-43(56)54-34-19-28-41(53)42(30-34)55-49(58)47(48(57)50(3,4)5)63-36-22-26-38(27-23-36)65(59,60)37-24-20-35(21-25-37)62-32-33-16-13-12-14-17-33/h12-14,16-17,19-28,30-31,45-47H,10-11,15,18,29,32H2,1-9H3,(H,54,56)(H,55,58)","CCC(C1=CC(=C(C2C1O2)OCCCC(=Nc1ccc(c(c1)N=C(C(C(=O)C(C)(C)C)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OCc1ccccc1)O)Cl)O)C(CC)(C)C)(C)C","C52H61Cl1N2O9S1",10.506,0,924.378629992,925.385906444,947.367851072,942.41245555,923.37135354,983.392482908]
["BTM35741",null,null,"CVFIUMODLKVULX-UHFFFAOYSA-N","InChI=1S/C18H23NO2/c1-18(15-10-6-4-7-11-15,16-12-8-5-9-13-16)21-14-17(20)19(2)3/h4-13,17,20H,14H2,1-3H3","OC(N(C)C)COC(c1ccccc1)(c1ccccc1)C","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2B6;CYP2C19;CYP2D6",58679,"Moxastine","3572-74-5","BBIMHFSPNXQFAH-UHFFFAOYSA-N","CVFIUMODLKVULX-UHFFFAOYSA-N","InChI=1S/C18H23NO2/c1-18(15-10-6-4-7-11-15,16-12-8-5-9-13-16)21-14-17(20)19(2)3/h4-13,17,20H,14H2,1-3H3","OC(N(C)C)COC(c1ccccc1)(c1ccccc1)C","CVFIUMODLKVULX-UHFFFAOYSA-N","InChI=1S/C18H23NO2/c1-18(15-10-6-4-7-11-15,16-12-8-5-9-13-16)21-14-17(20)19(2)3/h4-13,17,20H,14H2,1-3H3","OC(N(C)C)COC(c1ccccc1)(c1ccccc1)C","C18H23N1O2",3.137,0,285.172878986,286.180155438,308.162100066,303.206704544,284.165602534,344.186731902]
["BTM36073",null,null,"CVXGXSDREVTCDU-CCVNUDIWSA-N","InChI=1S/C33H46N4O7/c1-7-19-18(6)31(41)37-26(19)13-24-16(4)21(9-10-30(39)40)27(34-24)14-28-22(11-29(38)33(43)44)17(5)23(35-28)12-25-15(3)20(8-2)32(42)36-25/h14,16,21,24-27,29,34,38H,7-13H2,1-6H3,(H,36,42)(H,37,41)(H,39,40)(H,43,44)/b28-14+","CCC1=C(C)C(N=C1O)CC1=N/C(=C/C2NC(C(C2CCC(=O)O)C)CC2N=C(C(=C2CC)C)O)/C(=C1C)CC(C(=O)O)O","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP3A4",31459,"3,18-diethyl-1,4,5,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionic acid","1856-98-0","KDCCOOGTVSRCHX-UHFFFAOYSA-N","CVXGXSDREVTCDU-CCVNUDIWSA-N","InChI=1S/C33H46N4O7/c1-7-19-18(6)31(41)37-26(19)13-24-16(4)21(9-10-30(39)40)27(34-24)14-28-22(11-29(38)33(43)44)17(5)23(35-28)12-25-15(3)20(8-2)32(42)36-25/h14,16,21,24-27,29,34,38H,7-13H2,1-6H3,(H,36,42)(H,37,41)(H,39,40)(H,43,44)/b28-14+","CCC1=C(C)C(N=C1O)CC1=N/C(=C/C2NC(C(C2CCC(=O)O)C)CC2N=C(C(=C2CC)C)O)/C(=C1C)CC(C(=O)O)O","CVXGXSDREVTCDU-UHFFFAOYSA-N","InChI=1S/C33H46N4O7/c1-7-19-18(6)31(41)37-26(19)13-24-16(4)21(9-10-30(39)40)27(34-24)14-28-22(11-29(38)33(43)44)17(5)23(35-28)12-25-15(3)20(8-2)32(42)36-25/h14,16,21,24-27,29,34,38H,7-13H2,1-6H3,(H,36,42)(H,37,41)(H,39,40)(H,43,44)","CCC1=C(C)C(N=C1O)CC1=NC(=CC2NC(C(C2CCC(=O)O)C)CC2N=C(C(=C2CC)C)O)C(=C1C)CC(C(=O)O)O","C33H46N4O7",0.869,0,610.336649852,611.343926304,633.325870932,628.37047541,609.3293734,669.350502768]
["BTM36405",null,null,"CWPJVGLVBVDQPV-UHFFFAOYSA-N","InChI=1S/C22H32O4/c1-12-9-17-15-11-19(25)18-10-14(24)5-7-20(18,3)16(15)6-8-21(17,4)22(12,26)13(2)23/h6,12,15,17-19,25-26H,5,7-11H2,1-4H3","O=C1CCC2(C(C1)C(O)CC1C2=CCC2(C1CC(C2(O)C(=O)C)C)C)C","BTMR0402","6-Hydroxylation of sterol","CYP3A4",17262,"17-hydroxy-16ß-methyl-5ß-pregn-9(11)-ene-3,20-dione","13656-78-5","SYVXMCCIFBTGFR-UHFFFAOYSA-N","CWPJVGLVBVDQPV-UHFFFAOYSA-N","InChI=1S/C22H32O4/c1-12-9-17-15-11-19(25)18-10-14(24)5-7-20(18,3)16(15)6-8-21(17,4)22(12,26)13(2)23/h6,12,15,17-19,25-26H,5,7-11H2,1-4H3","O=C1CCC2(C(C1)C(O)CC1C2=CCC2(C1CC(C2(O)C(=O)C)C)C)C","CWPJVGLVBVDQPV-UHFFFAOYSA-N","InChI=1S/C22H32O4/c1-12-9-17-15-11-19(25)18-10-14(24)5-7-20(18,3)16(15)6-8-21(17,4)22(12,26)13(2)23/h6,12,15,17-19,25-26H,5,7-11H2,1-4H3","O=C1CCC2(C(C1)C(O)CC1C2=CCC2(C1CC(C2(O)C(=O)C)C)C)C","C22H32O4",1.052,0,360.230059504,361.237335956,383.219280584,378.263885062,359.222783052,419.24391242]
["BTM36732",null,null,"CXEXJGCLHRLHDG-UHFFFAOYSA-N","InChI=1S/C14H8Cl2O4/c15-6-1-2-7-8-4-12(17)11(16)5-10(8)14(20,13(18)19)9(7)3-6/h1-5,17,20H,(H,18,19)","Clc1ccc2c(c1)C(O)(C(=O)O)c1c2cc(c(c1)Cl)O","BTMR1030;BTMR1040","Aromatic hydroxylation of fused benzene ring;Hydroxylation of aromatic carbon ortho to halide group","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",36979,"9H-Fluorene-9-carboxylic acid, 2,7-dichloro-9-hydroxy-, methyl ester","21634-96-8","VUIOHZGBOYTDSL-UHFFFAOYSA-N","CXEXJGCLHRLHDG-UHFFFAOYSA-N","InChI=1S/C14H8Cl2O4/c15-6-1-2-7-8-4-12(17)11(16)5-10(8)14(20,13(18)19)9(7)3-6/h1-5,17,20H,(H,18,19)","Clc1ccc2c(c1)C(O)(C(=O)O)c1c2cc(c(c1)Cl)O","CXEXJGCLHRLHDG-UHFFFAOYSA-N","InChI=1S/C14H8Cl2O4/c15-6-1-2-7-8-4-12(17)11(16)5-10(8)14(20,13(18)19)9(7)3-6/h1-5,17,20H,(H,18,19)","Clc1ccc2c(c1)C(O)(C(=O)O)c1c2cc(c(c1)Cl)O","C14H8Cl2O4",3.181,0,309.979964156,310.987240608,332.969185236,328.013789714,308.972687704,368.993817072]
["BTM37062",null,null,"CXVZKMHORGRPGE-UHFFFAOYSA-N","InChI=1S/C32H32N8O/c41-23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32/h1-2,7-9,14-15,18-21,28,30,37,41H,3-6,10-13H2,(H,33,34,35,36,38,39,40)","Oc1cccc2c1c1=NC3NC(C4C3CCCC4)N=C3N=C(N=C4N=C(N=c2[nH]1)C1CCCCC41)c1c3cccc1","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",21435,"29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32 copper","147-14-8","IEQIEDJGQAUEQZ-UHFFFAOYSA-N","CXVZKMHORGRPGE-UHFFFAOYSA-N","InChI=1S/C32H32N8O/c41-23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32/h1-2,7-9,14-15,18-21,28,30,37,41H,3-6,10-13H2,(H,33,34,35,36,38,39,40)","Oc1cccc2c1c1=NC3NC(C4C3CCCC4)N=C3N=C(N=C4N=C(N=c2[nH]1)C1CCCCC41)c1c3cccc1","CXVZKMHORGRPGE-UHFFFAOYSA-N","InChI=1S/C32H32N8O/c41-23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32/h1-2,7-9,14-15,18-21,28,30,37,41H,3-6,10-13H2,(H,33,34,35,36,38,39,40)","Oc1cccc2c1c1=NC3NC(C4C3CCCC4)N=C3N=C(N=C4N=C(N=c2[nH]1)C1CCCCC41)c1c3cccc1","C32H32N8O1",5.92699999999999,0,544.269907724,545.277184176,567.259128804,562.303733282,543.262631272,603.28376064]
["BTM37389",null,null,"CYMZQZBVCAKTOI-UHFFFAOYSA-N","InChI=1S/C28H46O5/c1-5-9-11-13-17-23(7-3)21-32-26(29)24-18-14-15-19-25(24)27(30)33-22-28(31,8-4)20-16-12-10-6-2/h14-15,18-19,23,31H,5-13,16-17,20-22H2,1-4H3","CCCCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCCCC)(CC)O)CC","BTMR0053","Hydroxylation of alkyl methine","CYP3A4",128798,"Bis(2-ethyloctyl) phthalate","85851-81-6","ORKHXMGDPOGDKE-UHFFFAOYSA-N","CYMZQZBVCAKTOI-UHFFFAOYSA-N","InChI=1S/C28H46O5/c1-5-9-11-13-17-23(7-3)21-32-26(29)24-18-14-15-19-25(24)27(30)33-22-28(31,8-4)20-16-12-10-6-2/h14-15,18-19,23,31H,5-13,16-17,20-22H2,1-4H3","CCCCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCCCC)(CC)O)CC","CYMZQZBVCAKTOI-UHFFFAOYSA-N","InChI=1S/C28H46O5/c1-5-9-11-13-17-23(7-3)21-32-26(29)24-18-14-15-19-25(24)27(30)33-22-28(31,8-4)20-16-12-10-6-2/h14-15,18-19,23,31H,5-13,16-17,20-22H2,1-4H3","CCCCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCCCC)(CC)O)CC","C28H46O5",9.546,0,462.334524572,463.341801024,485.323745652,480.36835013,461.32724812,521.348377488]
["BTM37721",null,null,"CZFHJKPSWSKZCJ-UHFFFAOYSA-N","InChI=1S/C10H21NO/c1-3-5-7-11(9-10-12)8-6-4-2/h3,12H,1,4-10H2,2H3","CCCCN(CCC=C)CCO","BTMR1190","Terminal desaturation","CYP2D6;CYP3A4",1995,"2-(Dibutylamino)ethanol","102-81-8","IWSZDQRGNFLMJS-UHFFFAOYSA-N","CZFHJKPSWSKZCJ-UHFFFAOYSA-N","InChI=1S/C10H21NO/c1-3-5-7-11(9-10-12)8-6-4-2/h3,12H,1,4-10H2,2H3","CCCCN(CCC=C)CCO","CZFHJKPSWSKZCJ-UHFFFAOYSA-N","InChI=1S/C10H21NO/c1-3-5-7-11(9-10-12)8-6-4-2/h3,12H,1,4-10H2,2H3","CCCCN(CCC=C)CCO","C10H21N1O1",1.68799999999999,0,171.162314302,172.169590754,194.151535382,189.19613986,170.15503785,230.176167218]
["BTM38056",null,null,"CZXFHIIWPDUDBS-UHFFFAOYSA-N","InChI=1S/C19H21ClN2OS/c1-21-8-10-22(11-9-21)15-12-13-4-2-3-5-16(13)24-17-7-6-14(20)19(23)18(15)17/h2-7,15,23H,8-12H2,1H3","CN1CCN(CC1)C1Cc2ccccc2Sc2c1c(O)c(cc2)Cl","BTMR1032;BTMR1040","Aromatic hydroxylation of fused benzene ring;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2E1",66861,"1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazinium methanesulphonate","42505-79-3","XRYLGRGAWQSVQW-UHFFFAOYSA-N","CZXFHIIWPDUDBS-UHFFFAOYSA-N","InChI=1S/C19H21ClN2OS/c1-21-8-10-22(11-9-21)15-12-13-4-2-3-5-16(13)24-17-7-6-14(20)19(23)18(15)17/h2-7,15,23H,8-12H2,1H3","CN1CCN(CC1)C1Cc2ccccc2Sc2c1c(O)c(cc2)Cl","CZXFHIIWPDUDBS-UHFFFAOYSA-N","InChI=1S/C19H21ClN2OS/c1-21-8-10-22(11-9-21)15-12-13-4-2-3-5-16(13)24-17-7-6-14(20)19(23)18(15)17/h2-7,15,23H,8-12H2,1H3","CN1CCN(CC1)C1Cc2ccccc2Sc2c1c(O)c(cc2)Cl","C19H21Cl1N2O1S1",3.776,0,360.106311752,361.113588204,383.095532832,378.14013731,359.0990353,419.120164668]
["BTM38384",null,null,"DANWGFDVVKPFSU-UHFFFAOYSA-N","InChI=1S/C11H7ClO3/c12-11(13)15-8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H","ClC(=O)Oc1cccc2c1C=CC1C2O1","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",61114,"Carbonochloridic acid, 1-naphthalenyl ester","3759-61-3","JRUFQZPDRRGHEF-UHFFFAOYSA-N","DANWGFDVVKPFSU-UHFFFAOYSA-N","InChI=1S/C11H7ClO3/c12-11(13)15-8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H","ClC(=O)Oc1cccc2c1C=CC1C2O1","DANWGFDVVKPFSU-UHFFFAOYSA-N","InChI=1S/C11H7ClO3/c12-11(13)15-8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H","ClC(=O)Oc1cccc2c1C=CC1C2O1","C11H7Cl1O3",2.197,0,222.008371794,223.015648246,244.997592874,240.042197352,221.001095342,281.02222471]
["BTM38717",null,null,"DBGBUIGEBIABED-UHFFFAOYSA-N","InChI=1S/C30H20Cl3F2N3O5S/c1-15(39)14-44(42,43)37-24-10-9-23(34)26(27(24)35)28(40)20-13-38(30(41)25-21(32)3-2-4-22(25)33)29-19(20)11-17(12-36-29)16-5-7-18(31)8-6-16/h2-13,15,37,39H,14H2,1H3","Clc1ccc(cc1)c1cnc2c(c1)c(cn2C(=O)c1c(Cl)cccc1Cl)C(=O)c1c(F)ccc(c1F)NS(=O)(=O)CC(O)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",12620,"N-{3-[5-(4-Chlorophenyl)-1-(2,6-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide","1262985-23-8","PPUPUTQAJAIAIF-UHFFFAOYSA-N","DBGBUIGEBIABED-UHFFFAOYSA-N","InChI=1S/C30H20Cl3F2N3O5S/c1-15(39)14-44(42,43)37-24-10-9-23(34)26(27(24)35)28(40)20-13-38(30(41)25-21(32)3-2-4-22(25)33)29-19(20)11-17(12-36-29)16-5-7-18(31)8-6-16/h2-13,15,37,39H,14H2,1H3","Clc1ccc(cc1)c1cnc2c(c1)c(cn2C(=O)c1c(Cl)cccc1Cl)C(=O)c1c(F)ccc(c1F)NS(=O)(=O)CC(O)C","DBGBUIGEBIABED-UHFFFAOYSA-N","InChI=1S/C30H20Cl3F2N3O5S/c1-15(39)14-44(42,43)37-24-10-9-23(34)26(27(24)35)28(40)20-13-38(30(41)25-21(32)3-2-4-22(25)33)29-19(20)11-17(12-36-29)16-5-7-18(31)8-6-16/h2-13,15,37,39H,14H2,1H3","Clc1ccc(cc1)c1cnc2c(c1)c(cn2C(=O)c1c(Cl)cccc1Cl)C(=O)c1c(F)ccc(c1F)NS(=O)(=O)CC(O)C","C30H20Cl3F2N3O5S1",7.694,0,677.01573103,678.023007482,700.00495211,695.049556588,676.008454578,736.029583946]
["BTM39049",null,null,"DBXSIYGCVBGVHE-UHFFFAOYSA-N","InChI=1S/C25H20N4O5/c1-34-21-13-17(30)10-11-20(21)27-25(33)19-12-15-4-2-3-5-18(15)22(23(19)31)29-28-16-8-6-14(7-9-16)24(26)32/h2-13,22,30H,1H3,(H2,26,32)(H,27,33)","COc1cc(O)ccc1N=C(C1=Cc2ccccc2C(C1=O)N=Nc1ccc(cc1)C(=O)N)O","BTMR1047;BTMR1036;BTMR1048","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of anilide;Hydroxylation of benzene on carbon para to strongly electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",60306,"2-Naphthalenecarboxamide, 4-[[4-(aminocarbonyl)phenyl]azo]-3-hydroxy-N-(2-methoxyphenyl)-","36968-27-1","PLKIOOBNCYGSFU-UHFFFAOYSA-N","DBXSIYGCVBGVHE-UHFFFAOYSA-N","InChI=1S/C25H20N4O5/c1-34-21-13-17(30)10-11-20(21)27-25(33)19-12-15-4-2-3-5-18(15)22(23(19)31)29-28-16-8-6-14(7-9-16)24(26)32/h2-13,22,30H,1H3,(H2,26,32)(H,27,33)","COc1cc(O)ccc1N=C(C1=Cc2ccccc2C(C1=O)N=Nc1ccc(cc1)C(=O)N)O","DBXSIYGCVBGVHE-UHFFFAOYSA-N","InChI=1S/C25H20N4O5/c1-34-21-13-17(30)10-11-20(21)27-25(33)19-12-15-4-2-3-5-18(15)22(23(19)31)29-28-16-8-6-14(7-9-16)24(26)32/h2-13,22,30H,1H3,(H2,26,32)(H,27,33)","COc1cc(O)ccc1N=C(C1=Cc2ccccc2C(C1=O)N=Nc1ccc(cc1)C(=O)N)O","C25H20N4O5",3.776,0,456.14336978,457.150646232,479.13259086,474.177195338,455.136093328,515.157222696]
["BTM39070",null,null,"DBYZHULCFZQEBM-UHFFFAOYSA-N","InChI=1S/C11H15NO4/c1-2-15-6-7-16-9-5-3-4-8(13)10(9)11(12)14/h3-5,13H,2,6-7H2,1H3,(H2,12,14)","CCOCCOc1cccc(c1C(=N)O)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",23477,"ETOSALAMIDE","15302-15-5","XBNRCMFFZFCWMH-UHFFFAOYSA-N","DBYZHULCFZQEBM-UHFFFAOYSA-N","InChI=1S/C11H15NO4/c1-2-15-6-7-16-9-5-3-4-8(13)10(9)11(12)14/h3-5,13H,2,6-7H2,1H3,(H2,12,14)","CCOCCOc1cccc(c1C(=N)O)O","DBYZHULCFZQEBM-UHFFFAOYSA-N","InChI=1S/C11H15NO4/c1-2-15-6-7-16-9-5-3-4-8(13)10(9)11(12)14/h3-5,13H,2,6-7H2,1H3,(H2,12,14)","CCOCCOc1cccc(c1C(=N)O)O","C11H15N1O4",2.214,0,225.10010797,226.107384422,248.08932905,243.133933528,224.092831518,284.113960886]
["BTM39401",null,null,"DCRIVKURRALSIW-UHFFFAOYSA-N","InChI=1S/C6H4Cl2FNO/c7-2-1-3(10)6(11)4(8)5(2)9/h1,11H,10H2","Nc1cc(Cl)c(c(c1O)Cl)F","BTMR1045;BTMR1041;BTMR1046;BTMR1040;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon para to halide group;Hydroxylation of benzene on carbon ortho to strongly electron donating group;Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2E1;CYP2A6;CYP2B6",47244,"3,5-dichloro-4-fluoroaniline","2729-34-2","NKTZSKQMAITPBQ-UHFFFAOYSA-N","DCRIVKURRALSIW-UHFFFAOYSA-N","InChI=1S/C6H4Cl2FNO/c7-2-1-3(10)6(11)4(8)5(2)9/h1,11H,10H2","Nc1cc(Cl)c(c(c1O)Cl)F","DCRIVKURRALSIW-UHFFFAOYSA-N","InChI=1S/C6H4Cl2FNO/c7-2-1-3(10)6(11)4(8)5(2)9/h1,11H,10H2","Nc1cc(Cl)c(c(c1O)Cl)F","C6H4Cl2F1N1O1",2.633,0,194.965397378,195.97267383,217.954618458,212.999222936,193.958120926,253.979250294]
["BTM39728",null,null,"DDIRFHBRYGKPJQ-UHFFFAOYSA-N","InChI=1S/C13H14ClN3O3/c1-8-6-13(20)17(16-8)10-3-2-9(7-11(10)18)15-12(19)4-5-14/h2-3,7,18H,4-6H2,1H3,(H,15,19)","ClCCC(=Nc1ccc(c(c1)O)N1N=C(CC1=O)C)O","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",119561,"3-chloro-N-[4-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)phenyl]propionamide","79817-54-2","ASYBFXIALSKIAS-UHFFFAOYSA-N","DDIRFHBRYGKPJQ-UHFFFAOYSA-N","InChI=1S/C13H14ClN3O3/c1-8-6-13(20)17(16-8)10-3-2-9(7-11(10)18)15-12(19)4-5-14/h2-3,7,18H,4-6H2,1H3,(H,15,19)","ClCCC(=Nc1ccc(c(c1)O)N1N=C(CC1=O)C)O","DDIRFHBRYGKPJQ-UHFFFAOYSA-N","InChI=1S/C13H14ClN3O3/c1-8-6-13(20)17(16-8)10-3-2-9(7-11(10)18)15-12(19)4-5-14/h2-3,7,18H,4-6H2,1H3,(H,15,19)","ClCCC(=Nc1ccc(c(c1)O)N1N=C(CC1=O)C)O","C13H14Cl1N3O3",1.22999999999999,0,295.072369048,296.0796455,318.061590128,313.106194606,294.065092596,354.086221964]
["BTM40060",null,null,"DDZSORAYRQUEFI-UHFFFAOYSA-N","InChI=1S/C45H80O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45(5)36-34-40-38(3)43(41(37-46)39(4)44(40)49-45)48-42(47)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h46H,6-37H2,1-5H3","CCCCCCCCCCCCCCCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCCCCCCCCCCCCCC)CO","BTMR0071;BTMR1058","Allylic hydroxylation;Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring","CYP3A4",57041,"3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl hexadecanoate","34562-29-3","HNWBPMDFXRYUGL-UHFFFAOYSA-N","DDZSORAYRQUEFI-UHFFFAOYSA-N","InChI=1S/C45H80O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45(5)36-34-40-38(3)43(41(37-46)39(4)44(40)49-45)48-42(47)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h46H,6-37H2,1-5H3","CCCCCCCCCCCCCCCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCCCCCCCCCCCCCC)CO","DDZSORAYRQUEFI-UHFFFAOYSA-N","InChI=1S/C45H80O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45(5)36-34-40-38(3)43(41(37-46)39(4)44(40)49-45)48-42(47)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h46H,6-37H2,1-5H3","CCCCCCCCCCCCCCCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCCCCCCCCCCCCCC)CO","C45H80O4",18.418,0,684.60566104,685.612937492,707.59488212,702.639486598,683.598384588,743.619513955999]
["BTM40391",null,null,"DEQZCLUMBCCTJT-QQSCQKRMSA-N","InChI=1S/C22H24N2O2S2/c1-3-23-17-6-4-5-7-19(17)27-21(23)12-15(2)13-22-24(10-11-25)18-14-16(26)8-9-20(18)28-22/h4-9,12-14,22,25-26H,3,10-11H2,1-2H3/b15-13?,21-12-","OCCN1C(C=C(/C=c/2\\sc3c(n2CC)cccc3)C)Sc2c1cc(O)cc2","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",124973,"2-[3-(3-ethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-3-(2-hydroxyethyl)benzothiazolium bromide","84434-66-2","ZMODZVYLQHUMNM-UHFFFAOYSA-N","DEQZCLUMBCCTJT-UHFFFAOYSA-N","InChI=1S/C22H24N2O2S2/c1-3-23-17-6-4-5-7-19(17)27-21(23)12-15(2)13-22-24(10-11-25)18-14-16(26)8-9-20(18)28-22/h4-9,12-14,22,25-26H,3,10-11H2,1-2H3","OCCN1C(C=C(C=c2sc3c(n2CC)cccc3)C)Sc2c1cc(O)cc2","DEQZCLUMBCCTJT-UHFFFAOYSA-N","InChI=1S/C22H24N2O2S2/c1-3-23-17-6-4-5-7-19(17)27-21(23)12-15(2)13-22-24(10-11-25)18-14-16(26)8-9-20(18)28-22/h4-9,12-14,22,25-26H,3,10-11H2,1-2H3","OCCN1C(C=C(C=c2sc3c(n2CC)cccc3)C)Sc2c1cc(O)cc2","C22H24N2O2S2",5.297,0,412.127919488,413.13519594,435.117140568,430.161745046,411.120643036,471.141772404]
["BTM40717",null,null,"DFJSFQWFRYOFIP-UHFFFAOYSA-N","InChI=1S/C11H12O3/c1-8(12)11(13)7-9-3-5-10(14-2)6-4-9/h3-7,13H,1-2H3","COc1ccc(cc1)C=C(C(=O)C)O","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP1A2;CYP3A4","140572;140573","3-Buten-2-one, 4-(4-methoxyphenyl)-","943-88-4","WRRZKDVBPZBNJN-UHFFFAOYSA-N","AWHLGUBTBBGMBB-UHFFFAOYSA-N","InChI=1S/C11H12O3/c1-8(12)11(13)7-9-3-5-10(14-2)6-4-9/h3-6H,7H2,1-2H3","COc1ccc(cc1)CC(=O)C(=O)C","AWHLGUBTBBGMBB-UHFFFAOYSA-N","InChI=1S/C11H12O3/c1-8(12)11(13)7-9-3-5-10(14-2)6-4-9/h3-6H,7H2,1-2H3","COc1ccc(cc1)CC(=O)C(=O)C","C11H12O3",1.27999999999999,0,192.078644244,193.085920696,215.067865324,210.112469802,191.071367792,251.09249716]
["BTM41050",null,null,"DFZZNRZNGRLZDX-UHFFFAOYSA-N","InChI=1S/C22H25ClN2O4/c1-24-10-12-25(13-11-24)21(27)15-29-22(28)19(14-26)17-8-6-16(7-9-17)18-4-2-3-5-20(18)23/h2-9,19,26H,10-15H2,1H3","OCC(c1ccc(cc1)c1ccccc1Cl)C(=O)OCC(=O)N1CCN(CC1)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",5541,"BIFEPROFEN","108210-73-7","UGBNNXAIXQVUOI-UHFFFAOYSA-N","DFZZNRZNGRLZDX-UHFFFAOYSA-N","InChI=1S/C22H25ClN2O4/c1-24-10-12-25(13-11-24)21(27)15-29-22(28)19(14-26)17-8-6-16(7-9-17)18-4-2-3-5-20(18)23/h2-9,19,26H,10-15H2,1H3","OCC(c1ccc(cc1)c1ccccc1Cl)C(=O)OCC(=O)N1CCN(CC1)C","DFZZNRZNGRLZDX-UHFFFAOYSA-N","InChI=1S/C22H25ClN2O4/c1-24-10-12-25(13-11-24)21(27)15-29-22(28)19(14-26)17-8-6-16(7-9-17)18-4-2-3-5-20(18)23/h2-9,19,26H,10-15H2,1H3","OCC(c1ccc(cc1)c1ccccc1Cl)C(=O)OCC(=O)N1CCN(CC1)C","C22H25Cl1N2O4",2.371,0,416.15028501,417.157561462,439.13950609,434.184110568,415.143008558,475.164137926]
["BTM41378",null,null,"DGSVFCYEUDKSOR-UHFFFAOYSA-N","InChI=1S/C9H10O4/c1-4-3-6(9(12)13)8(11)5(2)7(4)10/h3,10-11H,1-2H3,(H,12,13)","OC(=O)c1cc(C)c(c(c1O)C)O","BTMR1045;BTMR1047","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C19;CYP3A4",70952,"4-Hydroxy-3,5-dimethylbenzoic acid","4919-37-3","OMNHTTWQSSUZHO-UHFFFAOYSA-N","DGSVFCYEUDKSOR-UHFFFAOYSA-N","InChI=1S/C9H10O4/c1-4-3-6(9(12)13)8(11)5(2)7(4)10/h3,10-11H,1-2H3,(H,12,13)","OC(=O)c1cc(C)c(c(c1O)C)O","DGSVFCYEUDKSOR-UHFFFAOYSA-N","InChI=1S/C9H10O4/c1-4-3-6(9(12)13)8(11)5(2)7(4)10/h3,10-11H,1-2H3,(H,12,13)","OC(=O)c1cc(C)c(c(c1O)C)O","C9H10O4",1.706,0,182.0579088,183.065185252,205.04712988,200.091734358,181.050632348,241.071761715999]
["BTM41708",null,null,"DHJVHZBPBSHDCH-UHFFFAOYSA-N","InChI=1S/C16H14O/c1-10-3-5-12-9-15-13(8-14(12)7-10)6-4-11(2)16(15)17/h3-9,17H,1-2H3","Cc1ccc2c(c1)cc1c(c2)c(O)c(cc1)C","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP3A4",89834,"2,6-Dimethylanthracene","613-26-3","AYRABHFHMLXKBT-UHFFFAOYSA-N","DHJVHZBPBSHDCH-UHFFFAOYSA-N","InChI=1S/C16H14O/c1-10-3-5-12-9-15-13(8-14(12)7-10)6-4-11(2)16(15)17/h3-9,17H,1-2H3","Cc1ccc2c(c1)cc1c(c2)c(O)c(cc1)C","DHJVHZBPBSHDCH-UHFFFAOYSA-N","InChI=1S/C16H14O/c1-10-3-5-12-9-15-13(8-14(12)7-10)6-4-11(2)16(15)17/h3-9,17H,1-2H3","Cc1ccc2c(c1)cc1c(c2)c(O)c(cc1)C","C16H14O1",4.81099999999999,0,222.104465068,223.11174152,245.093686148,240.138290626,221.097188616,281.118317984]
["BTM42084",null,null,"DIEPSGKZTIDNAM-UHFFFAOYSA-N","InChI=1S/C54H77N11O11S2/c1-29(26-66)45-54(76)63-44(53(75)65-46(30(2)67)47(57)69)28-78-77-27-43(62-48(70)38(56)22-32-14-17-33-9-3-4-10-34(33)21-32)52(74)60-41(23-31-15-18-36(68)19-16-31)50(72)61-42(24-35-25-58-39-12-6-5-11-37(35)39)51(73)59-40(49(71)64-45)13-7-8-20-55/h3-4,9-10,14-19,21,29-30,35,37-46,58,66-68H,5-8,11-13,20,22-28,55-56H2,1-2H3,(H2,57,69)(H,59,73)(H,60,74)(H,61,72)(H,62,70)(H,63,76)(H,64,71)(H,65,75)","NCCCCC1N=C(O)C(CC2CNC3C2CCCC3)N=C(O)C(Cc2ccc(cc2)O)N=C(O)C(CSSCC(N=C(C(N=C1O)C(CO)C)O)C(=NC(C(=N)O)C(O)C)O)N=C(C(Cc1ccc2c(c1)cccc2)N)O","BTMR1061","Hydroxylation of terminal methyl","CYP3A4",5627,"lanreotide","108736-35-2","PUDHBTGHUJUUFI-UHFFFAOYSA-N","DIEPSGKZTIDNAM-UHFFFAOYSA-N","InChI=1S/C54H77N11O11S2/c1-29(26-66)45-54(76)63-44(53(75)65-46(30(2)67)47(57)69)28-78-77-27-43(62-48(70)38(56)22-32-14-17-33-9-3-4-10-34(33)21-32)52(74)60-41(23-31-15-18-36(68)19-16-31)50(72)61-42(24-35-25-58-39-12-6-5-11-37(35)39)51(73)59-40(49(71)64-45)13-7-8-20-55/h3-4,9-10,14-19,21,29-30,35,37-46,58,66-68H,5-8,11-13,20,22-28,55-56H2,1-2H3,(H2,57,69)(H,59,73)(H,60,74)(H,61,72)(H,62,70)(H,63,76)(H,64,71)(H,65,75)","NCCCCC1N=C(O)C(CC2CNC3C2CCCC3)N=C(O)C(Cc2ccc(cc2)O)N=C(O)C(CSSCC(N=C(C(N=C1O)C(CO)C)O)C(=NC(C(=N)O)C(O)C)O)N=C(C(Cc1ccc2c(c1)cccc2)N)O","DIEPSGKZTIDNAM-UHFFFAOYSA-N","InChI=1S/C54H77N11O11S2/c1-29(26-66)45-54(76)63-44(53(75)65-46(30(2)67)47(57)69)28-78-77-27-43(62-48(70)38(56)22-32-14-17-33-9-3-4-10-34(33)21-32)52(74)60-41(23-31-15-18-36(68)19-16-31)50(72)61-42(24-35-25-58-39-12-6-5-11-37(35)39)51(73)59-40(49(71)64-45)13-7-8-20-55/h3-4,9-10,14-19,21,29-30,35,37-46,58,66-68H,5-8,11-13,20,22-28,55-56H2,1-2H3,(H2,57,69)(H,59,73)(H,60,74)(H,61,72)(H,62,70)(H,63,76)(H,64,71)(H,65,75)","NCCCCC1N=C(O)C(CC2CNC3C2CCCC3)N=C(O)C(Cc2ccc(cc2)O)N=C(O)C(CSSCC(N=C(C(N=C1O)C(CO)C)O)C(=NC(C(=N)O)C(O)C)O)N=C(C(Cc1ccc2c(c1)cccc2)N)O","C54H77N11O11S2",2.813,0,1119.524543854,1120.531820306,1142.513764934,1137.558369412,1118.517267402,1178.53839677]
["BTM42369",null,null,"DIUCJULONJPTBG-UHFFFAOYSA-N","InChI=1S/C25H38O3/c1-3-5-18-7-10-20(11-8-18)21-12-14-22(15-13-21)25(27)28-24-16-9-19(6-4-2)17-23(24)26/h12-15,18-20,23-24,26H,3-11,16-17H2,1-2H3","CCCC1CCC(CC1)c1ccc(cc1)C(=O)OC1CCC(CC1O)CCC","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2C9;CYP2C19;CYP3A4",112846,"4-propylcyclohexyl [trans(trans)]-4-(4-propylcyclohexyl)benzoate","72983-69-8","DABPIGVWYIYREQ-UHFFFAOYSA-N","DIUCJULONJPTBG-UHFFFAOYSA-N","InChI=1S/C25H38O3/c1-3-5-18-7-10-20(11-8-18)21-12-14-22(15-13-21)25(27)28-24-16-9-19(6-4-2)17-23(24)26/h12-15,18-20,23-24,26H,3-11,16-17H2,1-2H3","CCCC1CCC(CC1)c1ccc(cc1)C(=O)OC1CCC(CC1O)CCC","DIUCJULONJPTBG-UHFFFAOYSA-N","InChI=1S/C25H38O3/c1-3-5-18-7-10-20(11-8-18)21-12-14-22(15-13-21)25(27)28-24-16-9-19(6-4-2)17-23(24)26/h12-15,18-20,23-24,26H,3-11,16-17H2,1-2H3","CCCC1CCC(CC1)c1ccc(cc1)C(=O)OC1CCC(CC1O)CCC","C25H38O3",8.60899999999999,0,386.282095076,387.289371528,409.271316156,404.315920634,385.274818624,445.295947992]
["BTM42701",null,null,"DJLZABNBTUBSDV-UHFFFAOYSA-N","InChI=1S/C13H22N2O2/c14-7-3-1-2-4-8-15-10-11-9-12(16)5-6-13(11)17/h5-6,9,15-17H,1-4,7-8,10,14H2","NCCCCCCNCc1cc(O)ccc1O","BTMR1038","p-Hydroxylation of phenol","CYP1A2;CYP2C19;CYP2D6;CYP2E1;CYP3A4",126151,"[[(6-aminohexyl)amino]methyl]phenol","84878-44-4","NZCBLUIHFQLYIG-UHFFFAOYSA-N","DJLZABNBTUBSDV-UHFFFAOYSA-N","InChI=1S/C13H22N2O2/c14-7-3-1-2-4-8-15-10-11-9-12(16)5-6-13(11)17/h5-6,9,15-17H,1-4,7-8,10,14H2","NCCCCCCNCc1cc(O)ccc1O","DJLZABNBTUBSDV-UHFFFAOYSA-N","InChI=1S/C13H22N2O2/c14-7-3-1-2-4-8-15-10-11-9-12(16)5-6-13(11)17/h5-6,9,15-17H,1-4,7-8,10,14H2","NCCCCCCNCc1cc(O)ccc1O","C13H22N2O2",1.807,0,238.168127964,239.175404416,261.157349044,256.201953522,237.160851512,297.181980879999]
["BTM43035",null,null,"DKCRNUHOMSPWBN-QNEJGDQOSA-N","InChI=1S/C24H16Cl2N6O/c25-23-28-22(29-24(26)30-23)13-27-18-7-6-16-11-20(21(33)12-17(16)10-18)32-31-19-8-5-14-3-1-2-4-15(14)9-19/h1-12,27,33H,13H2/b32-31+","Clc1nc(CNc2ccc3c(c2)cc(c(c3)/N=N/c2ccc3c(c2)cccc3)O)nc(n1)Cl","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C19;CYP2D6;CYP3A4",11287,"[Name confidential or not available]","12226-04-9","KJPUOJVUFLEJRP-UHFFFAOYSA-N","DKCRNUHOMSPWBN-QNEJGDQOSA-N","InChI=1S/C24H16Cl2N6O/c25-23-28-22(29-24(26)30-23)13-27-18-7-6-16-11-20(21(33)12-17(16)10-18)32-31-19-8-5-14-3-1-2-4-15(14)9-19/h1-12,27,33H,13H2/b32-31+","Clc1nc(CNc2ccc3c(c2)cc(c(c3)/N=N/c2ccc3c(c2)cccc3)O)nc(n1)Cl","DKCRNUHOMSPWBN-UHFFFAOYSA-N","InChI=1S/C24H16Cl2N6O/c25-23-28-22(29-24(26)30-23)13-27-18-7-6-16-11-20(21(33)12-17(16)10-18)32-31-19-8-5-14-3-1-2-4-15(14)9-19/h1-12,27,33H,13H2","Clc1nc(CNc2ccc3c(c2)cc(c(c3)N=Nc2ccc3c(c2)cccc3)O)nc(n1)Cl","C24H16Cl2N6O1",6.00999999999999,0,474.076264612,475.083541064,497.065485692,492.11009017,473.06898816,533.090117528]
["BTM43056",null,null,"DKEMHAWOZKRGQR-UHFFFAOYSA-N","InChI=1S/C10H14O/c1-4-8-5-6(2)9-10(11-9)7(8)3/h5,9-10H,4H2,1-3H3","CCC1=C(C)C2C(C(=C1)C)O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2E1;CYP3A4",29466,"2-Ethyl-p-xylene","1758-88-9","AXIUBBVSOWPLDA-UHFFFAOYSA-N","DKEMHAWOZKRGQR-UHFFFAOYSA-N","InChI=1S/C10H14O/c1-4-8-5-6(2)9-10(11-9)7(8)3/h5,9-10H,4H2,1-3H3","CCC1=C(C)C2C(C(=C1)C)O2","DKEMHAWOZKRGQR-UHFFFAOYSA-N","InChI=1S/C10H14O/c1-4-8-5-6(2)9-10(11-9)7(8)3/h5,9-10H,4H2,1-3H3","CCC1=C(C)C2C(C(=C1)C)O2","C10H14O1",1.236,0,150.104465068,151.11174152,173.093686148,168.138290626,149.097188616,209.118317984]
["BTM43390",null,null,"DKVXJXFCSMDBAO-UHFFFAOYSA-N","InChI=1S/C18H26O6/c1-3-5-6-7-8-9-13(19)16-12(11-15(21)24-4-2)10-14(20)17(22)18(16)23/h10,20,22-23H,3-9,11H2,1-2H3","CCCCCCCC(=O)c1c(CC(=O)OCC)cc(c(c1O)O)O","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP2C8;CYP3A4",53985,"CYTOSPORONE B","321661-62-5","UVVWQQKSNZLUQA-UHFFFAOYSA-N","DKVXJXFCSMDBAO-UHFFFAOYSA-N","InChI=1S/C18H26O6/c1-3-5-6-7-8-9-13(19)16-12(11-15(21)24-4-2)10-14(20)17(22)18(16)23/h10,20,22-23H,3-9,11H2,1-2H3","CCCCCCCC(=O)c1c(CC(=O)OCC)cc(c(c1O)O)O","DKVXJXFCSMDBAO-UHFFFAOYSA-N","InChI=1S/C18H26O6/c1-3-5-6-7-8-9-13(19)16-12(11-15(21)24-4-2)10-14(20)17(22)18(16)23/h10,20,22-23H,3-9,11H2,1-2H3","CCCCCCCC(=O)c1c(CC(=O)OCC)cc(c(c1O)O)O","C18H26O6",4.969,0,338.172938552,339.180215004,361.162159632,356.20676411,337.1656621,397.186791468]
["BTM43718",null,null,"DLMQDFMCZLXUIG-UHFFFAOYSA-N","InChI=1S/C9H6ClNO/c10-6-4-5-11-7-2-1-3-8(12)9(6)7/h1-5,12H","Oc1cccc2c1c(Cl)ccn2","BTMR1032;BTMR1039","Aromatic hydroxylation of fused benzene ring;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4;CYP2A6;CYP2E1",89525,"4-Chloroquinoline","611-35-8","KNDOFJFSHZCKGT-UHFFFAOYSA-N","DLMQDFMCZLXUIG-UHFFFAOYSA-N","InChI=1S/C9H6ClNO/c10-6-4-5-11-7-2-1-3-8(12)9(6)7/h1-5,12H","Oc1cccc2c1c(Cl)ccn2","DLMQDFMCZLXUIG-UHFFFAOYSA-N","InChI=1S/C9H6ClNO/c10-6-4-5-11-7-2-1-3-8(12)9(6)7/h1-5,12H","Oc1cccc2c1c(Cl)ccn2","C9H6Cl1N1O1",2.341,0,179.013791532,180.021067984,202.003012612,197.04761709,178.00651508,238.027644448]
["BTM44052",null,null,"DMFFGNTXAMYXCQ-UHFFFAOYSA-N","InChI=1S/C15H21NO3/c1-2-16-14-10-6-5-9-13(14)15(18)19-12-8-4-3-7-11-17/h2,5-6,9-10,17H,3-4,7-8,11-12H2,1H3","OCCCCCCOC(=O)c1ccccc1N=CC","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4",112818,"Benzoic acid, 2-(ethylideneamino)-, hexyl ester","72968-69-5","SLZBWFCFGYFQBU-UHFFFAOYSA-N","DMFFGNTXAMYXCQ-UHFFFAOYSA-N","InChI=1S/C15H21NO3/c1-2-16-14-10-6-5-9-13(14)15(18)19-12-8-4-3-7-11-17/h2,5-6,9-10,17H,3-4,7-8,11-12H2,1H3","OCCCCCCOC(=O)c1ccccc1N=CC","DMFFGNTXAMYXCQ-UHFFFAOYSA-N","InChI=1S/C15H21NO3/c1-2-16-14-10-6-5-9-13(14)15(18)19-12-8-4-3-7-11-17/h2,5-6,9-10,17H,3-4,7-8,11-12H2,1H3","OCCCCCCOC(=O)c1ccccc1N=CC","C15H21N1O3",2.651,0,263.152143542,264.159419994,286.141364622,281.1859691,262.14486709,322.165996458]
["BTM44384",null,null,"DMXMWOHZVYNJBW-UHFFFAOYSA-N","InChI=1S/C16H23N3O4/c1-3-15(12(2)20)16(21)18-10-8-17(9-11-18)13-4-6-14(7-5-13)19(22)23/h4-7,12,15,20H,3,8-11H2,1-2H3","CCC(C(=O)N1CCN(CC1)c1ccc(cc1)N(=O)=O)C(O)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",95973,"[Name confidential or not available]","6428-56-4","JHHMREOUQZWGPN-UHFFFAOYSA-N","DMXMWOHZVYNJBW-UHFFFAOYSA-N","InChI=1S/C16H23N3O4/c1-3-15(12(2)20)16(21)18-10-8-17(9-11-18)13-4-6-14(7-5-13)19(22)23/h4-7,12,15,20H,3,8-11H2,1-2H3","CCC(C(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])C(O)C","DMXMWOHZVYNJBW-UHFFFAOYSA-N","InChI=1S/C16H23N3O4/c1-3-15(12(2)20)16(21)18-10-8-17(9-11-18)13-4-6-14(7-5-13)19(22)23/h4-7,12,15,20H,3,8-11H2,1-2H3","CCC(C(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])C(O)C","C16H23N3O4",2.118,0,321.168856246,322.176132698,344.158077326,339.202681804,320.161579794,380.182709162]
["BTM44715",null,null,"DNORRIBPCAZXKT-UHFFFAOYSA-N","InChI=1S/C18H25ClN2O2/c1-12-7-8-15(22)17(19)18(12)20-16(23)9-11-21-10-3-5-13-4-2-6-14(13)21/h7-8,13-14,22H,2-6,9-11H2,1H3,(H,20,23)","OC(=Nc1c(C)ccc(c1Cl)O)CCN1CCCC2C1CCC2","BTMR1047;BTMR1040","Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",62741,"rodocaine","38821-80-6","ICLIXBRUSBYXEV-UHFFFAOYSA-N","DNORRIBPCAZXKT-UHFFFAOYSA-N","InChI=1S/C18H25ClN2O2/c1-12-7-8-15(22)17(19)18(12)20-16(23)9-11-21-10-3-5-13-4-2-6-14(13)21/h7-8,13-14,22H,2-6,9-11H2,1H3,(H,20,23)","OC(=Nc1c(C)ccc(c1Cl)O)CCN1CCCC2C1CCC2","DNORRIBPCAZXKT-UHFFFAOYSA-N","InChI=1S/C18H25ClN2O2/c1-12-7-8-15(22)17(19)18(12)20-16(23)9-11-21-10-3-5-13-4-2-6-14(13)21/h7-8,13-14,22H,2-6,9-11H2,1H3,(H,20,23)","OC(=Nc1c(C)ccc(c1Cl)O)CCN1CCCC2C1CCC2","C18H25Cl1N2O2",3.342,0,336.16045577,337.167732222,359.14967685,354.194281328,335.153179318,395.174308686]
["BTM45045",null,null,"DOGJYJWNKBAXMZ-UHFFFAOYSA-N","InChI=1S/C14H20O4/c1-5-7-10-8-11(15-4)13(14-12(10)18-14)17-9(3)16-6-2/h5,7-9,12,14H,6H2,1-4H3","CCOC(OC1=C(OC)C=C(C2C1O2)C=CC)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4","124237;124236","Benzene, 1-(1-ethoxyethoxy)-2-methoxy-4-(1-propen-1-yl)-","84029-92-5","JLSRPGJKIAJORX-UHFFFAOYSA-N","DOGJYJWNKBAXMZ-UHFFFAOYSA-N","InChI=1S/C14H20O4/c1-5-7-10-8-11(15-4)13(14-12(10)18-14)17-9(3)16-6-2/h5,7-9,12,14H,6H2,1-4H3","CCOC(OC1=C(OC)C=C(C2C1O2)C=CC)C","DOGJYJWNKBAXMZ-UHFFFAOYSA-N","InChI=1S/C14H20O4/c1-5-7-10-8-11(15-4)13(14-12(10)18-14)17-9(3)16-6-2/h5,7-9,12,14H,6H2,1-4H3","CCOC(OC1=C(OC)C=C(C2C1O2)C=CC)C","C14H20O4",2.52999999999999,0,252.13615912,253.143435572,275.1253802,270.169984678,251.128882668,311.150012035999]
["BTM45371",null,null,"DOXQZWJESGSILA-UHFFFAOYSA-N","InChI=1S/C13H11NO6S/c1-2-13(17)14-10-6-9-7(4-12(10)16)3-8(5-11(9)15)21(18,19)20/h2-6,15-16H,1H2,(H,14,17)(H,18,19,20)","C=CC(=O)Nc1cc2c(O)cc(cc2cc1O)S(=O)(=O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",119311,"Sodium 4-hydroxy-6-[(1-oxoallyl)amino]naphthalene-2-sulphonate","79410-64-3","IXJRONJZKDKVSQ-UHFFFAOYSA-N","DOXQZWJESGSILA-UHFFFAOYSA-N","InChI=1S/C13H11NO6S/c1-2-13(17)14-10-6-9-7(4-12(10)16)3-8(5-11(9)15)21(18,19)20/h2-6,15-16H,1H2,(H,14,17)(H,18,19,20)","C=CC(=O)Nc1cc2c(O)cc(cc2cc1O)S(=O)(=O)O","DOXQZWJESGSILA-UHFFFAOYSA-N","InChI=1S/C13H11NO6S/c1-2-13(17)14-10-6-9-7(4-12(10)16)3-8(5-11(9)15)21(18,19)20/h2-6,15-16H,1H2,(H,14,17)(H,18,19,20)","C=CC(=O)Nc1cc2c(O)cc(cc2cc1O)S(=O)(=O)O","C13H11N1O6S1",1.045,0,309.030707812,310.037984264,332.019928892,327.06453337,308.02343136,368.044560727999]
["BTM45701",null,null,"DPOOWGGZSVMLNW-UHFFFAOYSA-N","InChI=1S/C10H11NO4/c1-14-8(12)5-11-10(13)6-3-2-4-7-9(6)15-7/h2-4,7,9H,5H2,1H3,(H,11,13)","COC(=O)CNC(=O)C1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C19;CYP3A4",10287,"Glycine, N-benzoyl-, methyl ester","1205-08-9","XTKVNQKOTKPCKM-UHFFFAOYSA-N","DPOOWGGZSVMLNW-UHFFFAOYSA-N","InChI=1S/C10H11NO4/c1-14-8(12)5-11-10(13)6-3-2-4-7-9(6)15-7/h2-4,7,9H,5H2,1H3,(H,11,13)","COC(=O)CNC(=O)C1=CC=CC2C1O2","DPOOWGGZSVMLNW-UHFFFAOYSA-N","InChI=1S/C10H11NO4/c1-14-8(12)5-11-10(13)6-3-2-4-7-9(6)15-7/h2-4,7,9H,5H2,1H3,(H,11,13)","COC(=O)CNC(=O)C1=CC=CC2C1O2","C10H11N1O4",-0.589,0,209.068807842,210.076084294,232.058028922,227.1026334,208.06153139,268.082660758]
["BTM46032",null,null,"DQFLPJWVTZOPEB-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c1-6(11)10-7-4-3-5-8(13-2)9(7)12/h3-5,12H,1-2H3,(H,10,11)","COc1cccc(c1O)N=C(O)C","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2A6;CYP2E1",85854,"3-Methoxyacetanilide","588-16-9","OIEFZHJNURGFFI-UHFFFAOYSA-N","DQFLPJWVTZOPEB-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c1-6(11)10-7-4-3-5-8(13-2)9(7)12/h3-5,12H,1-2H3,(H,10,11)","COc1cccc(c1O)N=C(O)C","DQFLPJWVTZOPEB-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c1-6(11)10-7-4-3-5-8(13-2)9(7)12/h3-5,12H,1-2H3,(H,10,11)","COc1cccc(c1O)N=C(O)C","C9H11N1O3",0.818999999999999,0,181.073893222,182.081169674,204.063114302,199.10771878,180.06661677,240.087746138]
["BTM46360",null,null,"DQWBEVVPEPDFPT-UHFFFAOYSA-N","InChI=1S/C10H19NO/c1-9(2)4-7-5-10(3,6-9)8(12)11-7/h7-8,11-12H,4-6H2,1-3H3","OC1NC2CC1(C)CC(C2)(C)C","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP2D6;CYP3A4",77398,"1,3,3-trimethyl-6-azabicyclo[3.2.1]octane","53460-46-1","FRAKHUZTNLUGPB-UHFFFAOYSA-N","DQWBEVVPEPDFPT-UHFFFAOYSA-N","InChI=1S/C10H19NO/c1-9(2)4-7-5-10(3,6-9)8(12)11-7/h7-8,11-12H,4-6H2,1-3H3","OC1NC2CC1(C)CC(C2)(C)C","DQWBEVVPEPDFPT-UHFFFAOYSA-N","InChI=1S/C10H19NO/c1-9(2)4-7-5-10(3,6-9)8(12)11-7/h7-8,11-12H,4-6H2,1-3H3","OC1NC2CC1(C)CC(C2)(C)C","C10H19N1O1",2.079,0,169.146664238,170.15394069,192.135885318,187.180489796,168.139387786,228.160517154]
["BTM46691",null,null,"DRPAVGGEWXYSHK-UHFFFAOYSA-N","InChI=1S/C11H18N2O2/c1-8-7-10(3-4-11(8)12)13(5-6-14)9(2)15/h3-4,7,9,14-15H,5-6,12H2,1-2H3","OCCN(c1ccc(c(c1)C)N)C(O)C","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2B6;CYP2C19;CYP2D6",22085,"2-(4-amino-N-ethyl-m-toluidino)ethanol nitrate","14876-25-6","QTLHLXYADXCVCF-UHFFFAOYSA-N","DRPAVGGEWXYSHK-UHFFFAOYSA-N","InChI=1S/C11H18N2O2/c1-8-7-10(3-4-11(8)12)13(5-6-14)9(2)15/h3-4,7,9,14-15H,5-6,12H2,1-2H3","OCCN(c1ccc(c(c1)C)N)C(O)C","DRPAVGGEWXYSHK-UHFFFAOYSA-N","InChI=1S/C11H18N2O2/c1-8-7-10(3-4-11(8)12)13(5-6-14)9(2)15/h3-4,7,9,14-15H,5-6,12H2,1-2H3","OCCN(c1ccc(c(c1)C)N)C(O)C","C11H18N2O2",0.819,0,210.136827836,211.144104288,233.126048916,228.170653394,209.129551384,269.150680751999]
["BTM47024",null,null,"DSGWAOVZBVGSGJ-UHFFFAOYSA-N","InChI=1S/C15H10F3NO2/c16-15(17,18)14(21)19-10-2-4-12-9(6-10)5-8-1-3-11(20)7-13(8)12/h1-4,6-7,20H,5H2,(H,19,21)","Oc1ccc2c(c1)c1ccc(cc1C2)NC(=O)C(F)(F)F","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",59400,"N-(2-Fluorenyl)-2,2,2-trifluoroacetamide","363-17-7","XPHPBNGAXWJHHP-UHFFFAOYSA-N","DSGWAOVZBVGSGJ-UHFFFAOYSA-N","InChI=1S/C15H10F3NO2/c16-15(17,18)14(21)19-10-2-4-12-9(6-10)5-8-1-3-11(20)7-13(8)12/h1-4,6-7,20H,5H2,(H,19,21)","Oc1ccc2c(c1)c1ccc(cc1C2)NC(=O)C(F)(F)F","DSGWAOVZBVGSGJ-UHFFFAOYSA-N","InChI=1S/C15H10F3NO2/c16-15(17,18)14(21)19-10-2-4-12-9(6-10)5-8-1-3-11(20)7-13(8)12/h1-4,6-7,20H,5H2,(H,19,21)","Oc1ccc2c(c1)c1ccc(cc1C2)NC(=O)C(F)(F)F","C15H10F3N1O2",3.453,0,293.06636317,294.073639622,316.05558425,311.100188728,292.059086718,352.080216086]
["BTM47046",null,null,"DSIKOQQXUVZHNW-UHFFFAOYSA-N","InChI=1S/C25H23N3O2/c26-19-10-6-17(7-11-19)25(30,23-15-12-20(27)16-24(23)29)18-8-13-22(14-9-18)28-21-4-2-1-3-5-21/h1-16,28-30H,26-27H2","Nc1ccc(cc1)C(c1ccc(cc1O)N)(c1ccc(cc1)Nc1ccccc1)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",102084,"Benzenemethanol, 4-amino-.alpha.-(4-aminophenyl)-.alpha.-[4-(phenylamino)phenyl]-","68039-51-0","PKYBTWMTSARYJR-UHFFFAOYSA-N","DSIKOQQXUVZHNW-UHFFFAOYSA-N","InChI=1S/C25H23N3O2/c26-19-10-6-17(7-11-19)25(30,23-15-12-20(27)16-24(23)29)18-8-13-22(14-9-18)28-21-4-2-1-3-5-21/h1-16,28-30H,26-27H2","Nc1ccc(cc1)C(c1ccc(cc1O)N)(c1ccc(cc1)Nc1ccccc1)O","DSIKOQQXUVZHNW-UHFFFAOYSA-N","InChI=1S/C25H23N3O2/c26-19-10-6-17(7-11-19)25(30,23-15-12-20(27)16-24(23)29)18-8-13-22(14-9-18)28-21-4-2-1-3-5-21/h1-16,28-30H,26-27H2","Nc1ccc(cc1)C(c1ccc(cc1O)N)(c1ccc(cc1)Nc1ccccc1)O","C25H23N3O2",4.354,0,397.179027006,398.186303458,420.168248086,415.212852564,396.171750554,456.192879922]
["BTM47378","3-(2-ethyltetrazol-5-yl)-1-methyl-1-oxido-5,6-dihydro-2H-pyridin-1-ium",null,"DTAHTIJECGXNNN-UHFFFAOYSA-N","InChI=1S/C9H15N5O/c1-3-13-11-9(10-12-13)8-5-4-6-14(2,15)7-8/h5H,3-4,6-7H2,1-2H3","CCn1nnc(n1)C1=CCCN(=O)(C1)C","BTMR1099;BTMR1100","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine","CYP1A2;CYP2C19;CYP2D6;CYP3A4",10131,"ALVAMELINE","120241-31-8","RNMOMKCRCIRYCZ-UHFFFAOYSA-N","DTAHTIJECGXNNN-UHFFFAOYSA-N","InChI=1S/C9H15N5O/c1-3-13-11-9(10-12-13)8-5-4-6-14(2,15)7-8/h5H,3-4,6-7H2,1-2H3","CCn1nnc(n1)C1=CCCN(=O)(C1)C","DTAHTIJECGXNNN-UHFFFAOYSA-N","InChI=1S/C9H15N5O/c1-3-13-11-9(10-12-13)8-5-4-6-14(2,15)7-8/h5H,3-4,6-7H2,1-2H3","CCn1nnc(n1)C1=CCCN(=O)(C1)C","C9H15N5O1",-0.321,0,209.12766015,210.134936602,232.11688123,227.161485708,208.120383698,268.141513065999]
["BTM47705",null,null,"DTSDWFAAFXPNSB-UHFFFAOYSA-N","InChI=1S/C21H26Cl2O3/c1-10(2)13-7-18(22)12(5)15(20(13)25)6-16-17(9-24)19(23)8-14(11(3)4)21(16)26/h7-8,10-11,24-26H,6,9H2,1-5H3","OCc1c(Cl)cc(c(c1Cc1c(C)c(Cl)cc(c1O)C(C)C)O)C(C)C","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",24580,"Biclotymol [INN:DCF]","15686-33-6","HNOOXWDWUSLXOB-UHFFFAOYSA-N","DTSDWFAAFXPNSB-UHFFFAOYSA-N","InChI=1S/C21H26Cl2O3/c1-10(2)13-7-18(22)12(5)15(20(13)25)6-16-17(9-24)19(23)8-14(11(3)4)21(16)26/h7-8,10-11,24-26H,6,9H2,1-5H3","OCc1c(Cl)cc(c(c1Cc1c(C)c(Cl)cc(c1O)C(C)C)O)C(C)C","DTSDWFAAFXPNSB-UHFFFAOYSA-N","InChI=1S/C21H26Cl2O3/c1-10(2)13-7-18(22)12(5)15(20(13)25)6-16-17(9-24)19(23)8-14(11(3)4)21(16)26/h7-8,10-11,24-26H,6,9H2,1-5H3","OCc1c(Cl)cc(c(c1Cc1c(C)c(Cl)cc(c1O)C(C)C)O)C(C)C","C21H26Cl2O3",6.012,0,396.125900112,397.133176564,419.115121192,414.15972567,395.11862366,455.139753028]
["BTM48037","Hexyl 2-hydroxybenzoate","6259-76-3","DUKPKQFHJQGTGU-UHFFFAOYSA-N","InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3","CCCCCCOC(=O)c1ccccc1O","BTMR0052;BTMR1131","O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2C19;CYP3A4",110795,"Hexyl o-anisate","71605-88-4","UMXZQFHEWNEFNM-UHFFFAOYSA-N","DUKPKQFHJQGTGU-UHFFFAOYSA-N","InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3","CCCCCCOC(=O)c1ccccc1O","DUKPKQFHJQGTGU-UHFFFAOYSA-N","InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3","CCCCCCOC(=O)c1ccccc1O","C13H18O3",4.469,0,222.125594436,223.132870888,245.114815516,240.159419994,221.118317984,281.139447352]
["BTM48369",null,null,"DVCDVNNOJRMMAA-UHFFFAOYSA-N","InChI=1S/C25H32N2O5/c1-27-22(29)14-5-2-10-12-4-7-16-20-19(12)13(8-9-25(20,32)24(31)26-21(16)28)11-3-6-15(23(27)30)18(14)17(10)11/h10-20,32H,2-9H2,1H3,(H,26,28,31)","CN1C(=O)C2CCC3C4C2C(C1=O)CCC4C1C2C3CCC3C2C(CC1)(O)C(=O)N=C3O","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP3A4",101219,"Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2-methyl-","67892-42-6","ZXEZSSQZWHFUTK-UHFFFAOYSA-N","DVCDVNNOJRMMAA-UHFFFAOYSA-N","InChI=1S/C25H32N2O5/c1-27-22(29)14-5-2-10-12-4-7-16-20-19(12)13(8-9-25(20,32)24(31)26-21(16)28)11-3-6-15(23(27)30)18(14)17(10)11/h10-20,32H,2-9H2,1H3,(H,26,28,31)","CN1C(=O)C2CCC3C4C2C(C1=O)CCC4C1C2C3CCC3C2C(CC1)(O)C(=O)N=C3O","DVCDVNNOJRMMAA-UHFFFAOYSA-N","InChI=1S/C25H32N2O5/c1-27-22(29)14-5-2-10-12-4-7-16-20-19(12)13(8-9-25(20,32)24(31)26-21(16)28)11-3-6-15(23(27)30)18(14)17(10)11/h10-20,32H,2-9H2,1H3,(H,26,28,31)","CN1C(=O)C2CCC3C4C2C(C1=O)CCC4C1C2C3CCC3C2C(CC1)(O)C(=O)N=C3O","C25H32N2O5",2.97,0,440.231122144,441.238398596,463.220343224,458.264947702,439.223845692,499.24497506]
["BTM48697",null,null,"DVTKZDGENPXYEL-UHFFFAOYSA-N","InChI=1S/C10H13NO/c11-6-10(4-5-10)7-2-1-3-8-9(7)12-8/h1-3,8-9H,4-6,11H2","NCC1(CC1)C1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C19;CYP3A4",135426,"1-(Phenylcyclopropyl)methylamine","935-42-2","FUEMGCALFIHXAS-UHFFFAOYSA-N","DVTKZDGENPXYEL-UHFFFAOYSA-N","InChI=1S/C10H13NO/c11-6-10(4-5-10)7-2-1-3-8-9(7)12-8/h1-3,8-9H,4-6,11H2","NCC1(CC1)C1=CC=CC2C1O2","DVTKZDGENPXYEL-UHFFFAOYSA-N","InChI=1S/C10H13NO/c11-6-10(4-5-10)7-2-1-3-8-9(7)12-8/h1-3,8-9H,4-6,11H2","NCC1(CC1)C1=CC=CC2C1O2","C10H13N1O1",-0.263,0,163.099714046,164.106990498,186.088935126,181.133539604,162.092437594,222.113566962]
["BTM49030",null,null,"DWMGIOPJJOYACY-UHFFFAOYSA-N","InChI=1S/C21H20Cl2O4/c1-21(2)14(10-17(22)23)18(21)20(24)25-11-12-5-3-6-13(9-12)26-15-7-4-8-16-19(15)27-16/h3-10,14,16,18-19H,11H2,1-2H3","ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)OC1=CC=CC2C1O2)Cl","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4","75824;74514;75367;74515","permethrin;(+)- trans -Permethrin;Cyclopropanecarboxylic acid, 3-(2,2-dichloroethe","52645-53-1;51877-74-8;52341-32-9","RLLPVAHGXHCWKJ-UHFFFAOYSA-N","DWMGIOPJJOYACY-UHFFFAOYSA-N","InChI=1S/C21H20Cl2O4/c1-21(2)14(10-17(22)23)18(21)20(24)25-11-12-5-3-6-13(9-12)26-15-7-4-8-16-19(15)27-16/h3-10,14,16,18-19H,11H2,1-2H3","ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)OC1=CC=CC2C1O2)Cl","DWMGIOPJJOYACY-UHFFFAOYSA-N","InChI=1S/C21H20Cl2O4/c1-21(2)14(10-17(22)23)18(21)20(24)25-11-12-5-3-6-13(9-12)26-15-7-4-8-16-19(15)27-16/h3-10,14,16,18-19H,11H2,1-2H3","ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)OC1=CC=CC2C1O2)Cl","C21H20Cl2O4",4.778,0,406.07386454,407.081140992,429.06308562,424.107690098,405.066588088,465.087717456]
["BTM49362",null,null,"DXFAAOPIOUQVTL-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-21-15-11(13(17)10-6-3-2-4-7-10)8-5-9-12(15)14(18)16(19)20/h2-9,14,18H,1H3,(H,19,20)","COc1c(cccc1C(=O)c1ccccc1)C(C(=O)O)O","BTMR1077;BTMR1054","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;alpha-Hydroxylation of carbonyl group","CYP1A2;CYP2C8;CYP2C9;CYP3A4;CYP2C19",37728,"(3-Benzoyl-2-methoxyphenyl)acetic acid","22071-32-5","OTSCNWKNPQLUII-UHFFFAOYSA-N","DXFAAOPIOUQVTL-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-21-15-11(13(17)10-6-3-2-4-7-10)8-5-9-12(15)14(18)16(19)20/h2-9,14,18H,1H3,(H,19,20)","COc1c(cccc1C(=O)c1ccccc1)C(C(=O)O)O","DXFAAOPIOUQVTL-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-21-15-11(13(17)10-6-3-2-4-7-10)8-5-9-12(15)14(18)16(19)20/h2-9,14,18H,1H3,(H,19,20)","COc1c(cccc1C(=O)c1ccccc1)C(C(=O)O)O","C16H14O5",1.92699999999999,0,286.084123548,287.0914,309.073344628,304.117949106,285.076847096,345.097976464]
["BTM49690",null,null,"DXVWSVSAYLDUAG-UHFFFAOYSA-N","InChI=1S/C17H26O5/c1-3-4-5-6-14(19)17(21)15(20)10-8-12-7-9-13(18)16(11-12)22-2/h7,9,11,14,17-19,21H,3-6,8,10H2,1-2H3","CCCCCC(C(C(=O)CCc1ccc(c(c1)OC)O)O)O","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP2C9;CYP2C19;CYP3A4",40432,"(6)-Gingerol","23513-14-6","NLDDIKRKFXEWBK-UHFFFAOYSA-N","DXVWSVSAYLDUAG-UHFFFAOYSA-N","InChI=1S/C17H26O5/c1-3-4-5-6-14(19)17(21)15(20)10-8-12-7-9-13(18)16(11-12)22-2/h7,9,11,14,17-19,21H,3-6,8,10H2,1-2H3","CCCCCC(C(C(=O)CCc1ccc(c(c1)OC)O)O)O","DXVWSVSAYLDUAG-UHFFFAOYSA-N","InChI=1S/C17H26O5/c1-3-4-5-6-14(19)17(21)15(20)10-8-12-7-9-13(18)16(11-12)22-2/h7,9,11,14,17-19,21H,3-6,8,10H2,1-2H3","CCCCCC(C(C(=O)CCc1ccc(c(c1)OC)O)O)O","C17H26O5",2.006,0,310.178023932,311.185300384,333.167245012,328.21184949,309.17074748,369.191876848]
["BTM50026",null,null,"DYNNCLRVCQRRID-UHFFFAOYSA-N","InChI=1S/C12H18O5/c1-11(2,16-14)8-6-5-7-9(10(8)13)12(3,4)17-15/h5-7,13-15H,1-4H3","OOC(c1cccc(c1O)C(OO)(C)C)(C)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19",111670,"[Name confidential or not available]","721-26-6","IROSBXFYXRIPRU-UHFFFAOYSA-N","DYNNCLRVCQRRID-UHFFFAOYSA-N","InChI=1S/C12H18O5/c1-11(2,16-14)8-6-5-7-9(10(8)13)12(3,4)17-15/h5-7,13-15H,1-4H3","OOC(c1cccc(c1O)C(OO)(C)C)(C)C","DYNNCLRVCQRRID-UHFFFAOYSA-N","InChI=1S/C12H18O5/c1-11(2,16-14)8-6-5-7-9(10(8)13)12(3,4)17-15/h5-7,13-15H,1-4H3","OOC(c1cccc(c1O)C(OO)(C)C)(C)C","C12H18O5",1.366,0,242.115423676,243.122700128,265.104644756,260.149249234,241.108147224,301.129276592]
["BTM50354",null,null,"DZEPUOPETVLSQN-UHFFFAOYSA-N","InChI=1S/C28H25N3O4/c1-4-30(5-2)19-14-15-21-23(16-19)34-26-24(17(3)29-31(26)18-10-7-6-8-11-18)28(21)25-20(27(33)35-28)12-9-13-22(25)32/h6-16,32H,4-5H2,1-3H3","CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3c(O)ccc2)c(nn1c1ccccc1)C)CC","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",46953,"7-(diethylamino)-1-phenylspiro[[1]benzopyrano[2,3-c]pyrazole-4(1H),1'(3'H)-isobenzofuran]-3'-one","27116-62-7","IEPMNIMZSVAHQF-UHFFFAOYSA-N","DZEPUOPETVLSQN-UHFFFAOYSA-N","InChI=1S/C28H25N3O4/c1-4-30(5-2)19-14-15-21-23(16-19)34-26-24(17(3)29-31(26)18-10-7-6-8-11-18)28(21)25-20(27(33)35-28)12-9-13-22(25)32/h6-16,32H,4-5H2,1-3H3","CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3c(O)ccc2)c(nn1c1ccccc1)C)CC","DZEPUOPETVLSQN-UHFFFAOYSA-N","InChI=1S/C28H25N3O4/c1-4-30(5-2)19-14-15-21-23(16-19)34-26-24(17(3)29-31(26)18-10-7-6-8-11-18)28(21)25-20(27(33)35-28)12-9-13-22(25)32/h6-16,32H,4-5H2,1-3H3","CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3c(O)ccc2)c(nn1c1ccccc1)C)CC","C28H25N3O4",6.30599999999999,0,467.18450631,468.191782762,490.17372739,485.218331868,466.177229858,526.198359226]
["BTM50686",null,null,"DZVDFAZWGRRAOD-UHFFFAOYSA-N","InChI=1S/C10H9N3O3S/c14-8-3-1-4-9(7-8)17(15,16)13-10-11-5-2-6-12-10/h1-7,14H,(H,11,12,13)","Oc1cccc(c1)S(=O)(=O)Nc1ncccn1","BTMR0052;BTMR1132;BTMR1131","O-Dealkylation;O-Aryl dealkylation not adjacent to substituted carbon;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2B6",57079,"glymidine sodium","3459-20-9","GFTIHHDWNALSPB-UHFFFAOYSA-N","DZVDFAZWGRRAOD-UHFFFAOYSA-N","InChI=1S/C10H9N3O3S/c14-8-3-1-4-9(7-8)17(15,16)13-10-11-5-2-6-12-10/h1-7,14H,(H,11,12,13)","Oc1cccc(c1)S(=O)(=O)Nc1ncccn1","DZVDFAZWGRRAOD-UHFFFAOYSA-N","InChI=1S/C10H9N3O3S/c14-8-3-1-4-9(7-8)17(15,16)13-10-11-5-2-6-12-10/h1-7,14H,(H,11,12,13)","Oc1cccc(c1)S(=O)(=O)Nc1ncccn1","C10H9N3O3S1",0.744,0,251.036461908,252.04373836,274.025682988,269.070287466,250.029185456,310.050314823999]
["BTM51016","3-methoxy-5-methylbenzene-1,2-diol",null,"FALWUVSXNUUXQA-UHFFFAOYSA-N","InChI=1S/C8H10O3/c1-5-3-6(9)8(10)7(4-5)11-2/h3-4,9-10H,1-2H3","COc1cc(C)cc(c1O)O","BTMR1047;BTMR0052;BTMR1131","Hydroxylation of benzene on carbon para to electron donating group;O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2C9;CYP2D6;CYP2C19;CYP2E1","53907;7383;99084","3-Methoxy-5-methylphenol;5,6-Dimethoxy-m-cresol;4-Methyl-2,6-dimethoxyphenol","3209-13-0;1128-32-1;6638-05-7","NOTCZLKDULMKBR-UHFFFAOYSA-N;XBGHSBRNXBJICG-UHFFFAOYSA-N;ZFBNNSOJNZBLLS-UHFFFAOYSA-N","FALWUVSXNUUXQA-UHFFFAOYSA-N","InChI=1S/C8H10O3/c1-5-3-6(9)8(10)7(4-5)11-2/h3-4,9-10H,1-2H3","COc1cc(C)cc(c1O)O","FALWUVSXNUUXQA-UHFFFAOYSA-N","InChI=1S/C8H10O3/c1-5-3-6(9)8(10)7(4-5)11-2/h3-4,9-10H,1-2H3","COc1cc(C)cc(c1O)O","C8H10O3",1.723,0,154.06299418,155.070270632,177.05221526,172.096819738,153.055717728,213.076847096]
["BTM51037",null,null,"FAMVJFNVPYXYRO-UHFFFAOYSA-N","InChI=1S/C11H11ClO2/c1-7-3-4-9(10(14)5-7)11(12)8(2)6-13/h3-6,14H,1-2H3","O=CC(=C(c1ccc(cc1O)C)Cl)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",110222,"3-chloro-3-(4-methylphenyl)methacrylaldehyde","71209-67-1","MLERDVFIFKHLCJ-UHFFFAOYSA-N","FAMVJFNVPYXYRO-UHFFFAOYSA-N","InChI=1S/C11H11ClO2/c1-7-3-4-9(10(14)5-7)11(12)8(2)6-13/h3-6,14H,1-2H3","O=CC(=C(c1ccc(cc1O)C)Cl)C","FAMVJFNVPYXYRO-UHFFFAOYSA-N","InChI=1S/C11H11ClO2/c1-7-3-4-9(10(14)5-7)11(12)8(2)6-13/h3-6,14H,1-2H3","O=CC(=C(c1ccc(cc1O)C)Cl)C","C11H11Cl1O2",2.779,0,210.044757302,211.052033754,233.033978382,228.07858286,209.03748085,269.058610217999]
["BTM51367",null,null,"FBDUFOCIKVSAOI-UHFFFAOYSA-N","InChI=1S/C8H16N2O/c1-5-2-6-8(7(11)3-5)10-4-9-6/h5-11H,2-4H2,1H3","CC1CC(O)C2C(C1)NCN2","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2D6;CYP3A4",90085,"1H-Benzimidazole, 5-methyl-","614-97-1","RWXZXCZBMQPOBF-UHFFFAOYSA-N","FBDUFOCIKVSAOI-UHFFFAOYSA-N","InChI=1S/C8H16N2O/c1-5-2-6-8(7(11)3-5)10-4-9-6/h5-11H,2-4H2,1H3","CC1CC(O)C2C(C1)NCN2","FBDUFOCIKVSAOI-UHFFFAOYSA-N","InChI=1S/C8H16N2O/c1-5-2-6-8(7(11)3-5)10-4-9-6/h5-11H,2-4H2,1H3","CC1CC(O)C2C(C1)NCN2","C8H16N2O1",0.567999999999999,0,156.126263152,157.133539604,179.115484232,174.16008871,155.1189867,215.140116068]
["BTM51697",null,null,"FBVPQUPTZVZZJU-UHFFFAOYSA-N","InChI=1S/C19H22N3O/c1-14-8-4-6-10-16(14)21-20-12-18-19(2,13-23)15-9-5-7-11-17(15)22(18)3/h4-11,23H,12-13H2,1-3H3/q+1","OCC1(C)C(=[N+](c2c1cccc2)C)CN=Nc1ccccc1C","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",123870,"1,3,3-trimethyl-2-[(methylphenylhydrazono)methyl]-3H-indolium acetate","83949-77-3","ANEFCHNAZNNBDI-UHFFFAOYSA-N","FBVPQUPTZVZZJU-UHFFFAOYSA-N","InChI=1S/C19H22N3O/c1-14-8-4-6-10-16(14)21-20-12-18-19(2,13-23)15-9-5-7-11-17(15)22(18)3/h4-11,23H,12-13H2,1-3H3/q+1","OCC1(C)C(=[N+](c2c1cccc2)C)CN=Nc1ccccc1C","FBVPQUPTZVZZJU-UHFFFAOYSA-N","InChI=1S/C19H22N3O/c1-14-8-4-6-10-16(14)21-20-12-18-19(2,13-23)15-9-5-7-11-17(15)22(18)3/h4-11,23H,12-13H2,1-3H3/q+1","OCC1(C)C(=[N+](c2c1cccc2)C)CN=Nc1ccccc1C","C19H22N3O1",4.016,1,308.176287354,309.183563806,331.165508434,326.210112912,307.169010902,367.19014027]
["BTM52021",null,null,"FCMRTYTUKYQALD-UHFFFAOYSA-N","InChI=1S/C13H11Cl2F4N3O2/c14-7-1-8(15)10-11(24-10)9(7)6(2-22-5-20-4-21-22)3-23-13(18,19)12(16)17/h1,4-6,10-12H,2-3H2","ClC1=CC(=C(C2C1O2)C(Cn1cncn1)COC(C(F)F)(F)F)Cl","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",7209,"Tetraconazole","112281-77-3","LQDARGUHUSPFNL-UHFFFAOYSA-N","FCMRTYTUKYQALD-UHFFFAOYSA-N","InChI=1S/C13H11Cl2F4N3O2/c14-7-1-8(15)10-11(24-10)9(7)6(2-22-5-20-4-21-22)3-23-13(18,19)12(16)17/h1,4-6,10-12H,2-3H2","ClC1=CC(=C(C2C1O2)C(Cn1cncn1)COC(C(F)F)(F)F)Cl","FCMRTYTUKYQALD-UHFFFAOYSA-N","InChI=1S/C13H11Cl2F4N3O2/c14-7-1-8(15)10-11(24-10)9(7)6(2-22-5-20-4-21-22)3-23-13(18,19)12(16)17/h1,4-6,10-12H,2-3H2","ClC1=CC(=C(C2C1O2)C(Cn1cncn1)COC(C(F)F)(F)F)Cl","C13H11Cl2F4N3O2",2.01,0,387.016444842,388.023721294,410.005665922,405.0502704,386.00916839,446.030297757999]
["BTM52359",null,null,"FDEFSNJCEXWRBC-TVTQXXARSA-N","InChI=1S/C40H31N3O7S2/c1-24-22-29(23-36(44)38(24)41)37(27-10-16-30(17-11-27)42-34-20-14-25-6-2-4-8-32(25)39(34)51(45,46)47)28-12-18-31(19-13-28)43-35-21-15-26-7-3-5-9-33(26)40(35)52(48,49)50/h2-23,42,44H,41H2,1H3,(H,45,46,47)(H,48,49,50)/b37-28?,43-31-","OS(=O)(=O)c1c(ccc2c1cccc2)Nc1ccc(cc1)C(=C1C=C/C(=N/c2ccc3c(c2S(=O)(=O)O)cccc3)/C=C1)c1cc(C)c(c(c1)O)N","BTMR1046","Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP2C8;CYP2C9;CYP3A4",15027,"Sodium hydrogen 2-[[4-[(4-amino-m-tolyl)[4-[(sulphonato-2-naphthyl)amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]amino]naphthalene-1-sulphonate","1324-86-3","RBCWGABHTKNOQV-UHFFFAOYSA-N","FDEFSNJCEXWRBC-TVTQXXARSA-N","InChI=1S/C40H31N3O7S2/c1-24-22-29(23-36(44)38(24)41)37(27-10-16-30(17-11-27)42-34-20-14-25-6-2-4-8-32(25)39(34)51(45,46)47)28-12-18-31(19-13-28)43-35-21-15-26-7-3-5-9-33(26)40(35)52(48,49)50/h2-23,42,44H,41H2,1H3,(H,45,46,47)(H,48,49,50)/b37-28?,43-31-","OS(=O)(=O)c1c(ccc2c1cccc2)Nc1ccc(cc1)C(=C1C=C/C(=N/c2ccc3c(c2S(=O)(=O)O)cccc3)/C=C1)c1cc(C)c(c(c1)O)N","FDEFSNJCEXWRBC-UHFFFAOYSA-N","InChI=1S/C40H31N3O7S2/c1-24-22-29(23-36(44)38(24)41)37(27-10-16-30(17-11-27)42-34-20-14-25-6-2-4-8-32(25)39(34)51(45,46)47)28-12-18-31(19-13-28)43-35-21-15-26-7-3-5-9-33(26)40(35)52(48,49)50/h2-23,42,44H,41H2,1H3,(H,45,46,47)(H,48,49,50)","OS(=O)(=O)c1c(ccc2c1cccc2)Nc1ccc(cc1)C(=C1C=CC(=Nc2ccc3c(c2S(=O)(=O)O)cccc3)C=C1)c1cc(C)c(c(c1)O)N","C40H31N3O7S2",7.877,0,729.160341822,730.167618274,752.149562902,747.19416738,728.15306537,788.174194738]
["BTM52686","2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide",null,"FDTZUTSGGSRHQF-UHFFFAOYSA-N","InChI=1S/C10H7N3O4S/c14-7-4-2-1-3-6(7)9(15)12-10-11-5-8(18-10)13(16)17/h1-5,14H,(H,11,12,15)","Oc1ccccc1C(=Nc1ncc(s1)N(=O)=O)O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2D6",96138,"Benzamido-2-nitro-5-thiazole","64398-84-1","TYUHMMUUMWZPDB-UHFFFAOYSA-N","FDTZUTSGGSRHQF-UHFFFAOYSA-N","InChI=1S/C10H7N3O4S/c14-7-4-2-1-3-6(7)9(15)12-10-11-5-8(18-10)13(16)17/h1-5,14H,(H,11,12,15)","Oc1ccccc1C(=Nc1ncc(s1)[N+](=O)[O-])O","FDTZUTSGGSRHQF-UHFFFAOYSA-N","InChI=1S/C10H7N3O4S/c14-7-4-2-1-3-6(7)9(15)12-10-11-5-8(18-10)13(16)17/h1-5,14H,(H,11,12,15)","Oc1ccccc1C(=Nc1ncc(s1)[N+](=O)[O-])O","C10H7N3O4S1",1.78,0,265.015726464,266.023002916,288.004947544,283.049552022,264.008450012,324.02957938]
["BTM53017",null,null,"FELQEQFSVLXXGY-UHFFFAOYSA-N","InChI=1S/C25H24N8O8S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33(41)19(24(39)40)13(9-42-23(18)33)10-43-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)","Oc1ccc(cc1)C(C(=NC1C(=O)N2(=O)C1SCC(=C2C(=O)O)CSc1nnnn1C)O)N=C(c1c[nH]c(cc1=O)C)O","BTMR1116","Oxidation of nitrogen in strained ring system","CYP3A4",109604,"Cefpiramide","70797-11-4","PWAUCHMQEXVFJR-UHFFFAOYSA-N","FELQEQFSVLXXGY-UHFFFAOYSA-N","InChI=1S/C25H24N8O8S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33(41)19(24(39)40)13(9-42-23(18)33)10-43-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)","Oc1ccc(cc1)C(C(=NC1C(=O)N2(=O)C1SCC(=C2C(=O)O)CSc1nnnn1C)O)N=C(c1c[nH]c(cc1=O)C)O","FELQEQFSVLXXGY-UHFFFAOYSA-N","InChI=1S/C25H24N8O8S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33(41)19(24(39)40)13(9-42-23(18)33)10-43-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)","Oc1ccc(cc1)C(C(=NC1C(=O)N2(=O)C1SCC(=C2C(=O)O)CSc1nnnn1C)O)N=C(c1c[nH]c(cc1=O)C)O","C25H24N8O8S2",2.507,0,628.115851268,629.12312772,651.105072348,646.149676826,627.108574816,687.129704183999]
["BTM53347",null,null,"FFBYQLFYFIMTGP-BYYHNAKLSA-N","InChI=1S/C24H18ClN3O4/c1-32-21-8-3-2-7-20(21)26-24(31)19-11-14-9-10-17(29)13-18(14)22(23(19)30)28-27-16-6-4-5-15(25)12-16/h2-13,29-30H,1H3,(H,26,31)/b28-27+","COc1ccccc1N=C(c1cc2ccc(cc2c(c1O)/N=N/c1cccc(c1)Cl)O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",37375,"2-Naphthalenecarboxamide, 4-[(3-chlorophenyl)azo]-3-hydroxy-N-(2-methoxyphenyl)-","21889-27-0","KJDVTHBTAGHDAM-UHFFFAOYSA-N","FFBYQLFYFIMTGP-BYYHNAKLSA-N","InChI=1S/C24H18ClN3O4/c1-32-21-8-3-2-7-20(21)26-24(31)19-11-14-9-10-17(29)13-18(14)22(23(19)30)28-27-16-6-4-5-15(25)12-16/h2-13,29-30H,1H3,(H,26,31)/b28-27+","COc1ccccc1N=C(c1cc2ccc(cc2c(c1O)/N=N/c1cccc(c1)Cl)O)O","FFBYQLFYFIMTGP-UHFFFAOYSA-N","InChI=1S/C24H18ClN3O4/c1-32-21-8-3-2-7-20(21)26-24(31)19-11-14-9-10-17(29)13-18(14)22(23(19)30)28-27-16-6-4-5-15(25)12-16/h2-13,29-30H,1H3,(H,26,31)","COc1ccccc1N=C(c1cc2ccc(cc2c(c1O)N=Nc1cccc(c1)Cl)O)O","C24H18Cl1N3O4",6.833,0,447.098583796,448.105860248,470.087804876,465.132409354,446.091307344,506.112436712]
["BTM53675",null,null,"FFRZZARZVFJKFN-UHFFFAOYSA-N","InChI=1S/C12H12O4/c1-2-7-15-11-5-3-4-6-12(11)16-9-10(14)8-13/h1,3-6,8,10,14H,7,9H2","C#CCOc1ccccc1OCC(C=O)O","BTMR1140","N-Dealkylation of acyclic secondary amine","CYP1A2;CYP2C19;CYP2D6;CYP3A4",69627,"pargolol","47082-97-3","UFNAECVCKNHAKN-UHFFFAOYSA-N","FFRZZARZVFJKFN-UHFFFAOYSA-N","InChI=1S/C12H12O4/c1-2-7-15-11-5-3-4-6-12(11)16-9-10(14)8-13/h1,3-6,8,10,14H,7,9H2","C#CCOc1ccccc1OCC(C=O)O","FFRZZARZVFJKFN-UHFFFAOYSA-N","InChI=1S/C12H12O4/c1-2-7-15-11-5-3-4-6-12(11)16-9-10(14)8-13/h1,3-6,8,10,14H,7,9H2","C#CCOc1ccccc1OCC(C=O)O","C12H12O4",1.04199999999999,0,220.073558864,221.080835316,243.062779944,238.107384422,219.066282412,279.087411779999]
["BTM54007",null,null,"FGJNYDSOWKXOID-UHFFFAOYSA-N","InChI=1S/C14H13FN2O/c15-13-3-1-11(2-4-13)14(18)12-5-8-17(9-6-12)10-7-16/h1-5H,6,8-10H2","N#CCN1CCC(=CC1)C(=O)c1ccc(cc1)F","BTMR1191","N-Dehydrogenation of aliphatic azaheterocyclene","CYP2D6",125568,"4-(4-fluorobenzoyl)piperidine-1-acetonitrile","84682-24-6","MSMHDJPCXSJKSY-UHFFFAOYSA-N","FGJNYDSOWKXOID-UHFFFAOYSA-N","InChI=1S/C14H13FN2O/c15-13-3-1-11(2-4-13)14(18)12-5-8-17(9-6-12)10-7-16/h1-5H,6,8-10H2","N#CCN1CCC(=CC1)C(=O)c1ccc(cc1)F","FGJNYDSOWKXOID-UHFFFAOYSA-N","InChI=1S/C14H13FN2O/c15-13-3-1-11(2-4-13)14(18)12-5-8-17(9-6-12)10-7-16/h1-5H,6,8-10H2","N#CCN1CCC(=CC1)C(=O)c1ccc(cc1)F","C14H13F1N2O1",1.444,0,244.101191256,245.108467708,267.090412336,262.135016814,243.093914804,303.115044171999]
["BTM54333",null,null,"FHBKRCUXJWXFLH-UHFFFAOYSA-N","InChI=1S/C14H18N2O/c15-8-5-12-6-9-16(10-7-12)11-13-3-1-2-4-14(13)17/h1-4,12,17H,5-7,9-11H2","N#CCC1CCN(CC1)Cc1ccccc1O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP3A4;CYP2D6",118560,"1-benzylpiperidine-4-acetonitrile","78056-67-4","ZKOHFVJCKMHYSL-UHFFFAOYSA-N","FHBKRCUXJWXFLH-UHFFFAOYSA-N","InChI=1S/C14H18N2O/c15-8-5-12-6-9-16(10-7-12)11-13-3-1-2-4-14(13)17/h1-4,12,17H,5-7,9-11H2","N#CCC1CCN(CC1)Cc1ccccc1O","FHBKRCUXJWXFLH-UHFFFAOYSA-N","InChI=1S/C14H18N2O/c15-8-5-12-6-9-16(10-7-12)11-13-3-1-2-4-14(13)17/h1-4,12,17H,5-7,9-11H2","N#CCC1CCN(CC1)Cc1ccccc1O","C14H18N2O1",1.75599999999999,0,230.141913216,231.149189668,253.131134296,248.175738774,229.134636764,289.155766132]
["BTM54664",null,null,"FHSRHURNPSPJAR-FMWAKIAMSA-N","InChI=1S/C28H22N6O8S2/c1-14(35)30-25-10-11-26(28-27(25)42-28)34-32-23-8-9-24(20-13-16(44(39,40)41)3-5-18(20)23)33-31-22-7-6-21(29)19-12-15(43(36,37)38)2-4-17(19)22/h2-13,27-28H,29H2,1H3,(H,30,35)(H,36,37,38)(H,39,40,41)/b33-31+,34-32+","CC(=NC1=CC=C(C2C1O2)/N=N/c1ccc(c2c1ccc(c2)S(=O)(=O)O)/N=N/c1ccc(c2c1ccc(c2)S(=O)(=O)O)N)O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP3A4",101378,"Disodium 5-[(4-acetamidophenyl)azo]-8-[(4-amino-6-sulphonatonaphthyl)azo]naphthalene-2-sulphonate","67906-49-4","YMCDLYQFJLDWNW-UHFFFAOYSA-N","FHSRHURNPSPJAR-FMWAKIAMSA-N","InChI=1S/C28H22N6O8S2/c1-14(35)30-25-10-11-26(28-27(25)42-28)34-32-23-8-9-24(20-13-16(44(39,40)41)3-5-18(20)23)33-31-22-7-6-21(29)19-12-15(43(36,37)38)2-4-17(19)22/h2-13,27-28H,29H2,1H3,(H,30,35)(H,36,37,38)(H,39,40,41)/b33-31+,34-32+","CC(=NC1=CC=C(C2C1O2)/N=N/c1ccc(c2c1ccc(c2)S(=O)(=O)O)/N=N/c1ccc(c2c1ccc(c2)S(=O)(=O)O)N)O","FHSRHURNPSPJAR-UHFFFAOYSA-N","InChI=1S/C28H22N6O8S2/c1-14(35)30-25-10-11-26(28-27(25)42-28)34-32-23-8-9-24(20-13-16(44(39,40)41)3-5-18(20)23)33-31-22-7-6-21(29)19-12-15(43(36,37)38)2-4-17(19)22/h2-13,27-28H,29H2,1H3,(H,30,35)(H,36,37,38)(H,39,40,41)","CC(=NC1=CC=C(C2C1O2)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)O)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)O)N)O","C28H22N6O8S2",3.36299999999999,0,634.094053184,635.101329636,657.083274264,652.127878742,633.086776732,693.107906099999]
["BTM54995",null,null,"FILSNMFGXAIDDG-UHFFFAOYSA-N","InChI=1S/C24H32O4/c25-20(16-8-3-1-2-5-11-17-12-6-4-7-13-17)21-22(26)18-14-9-10-15-19(18)23(27)24(21)28/h9-10,14-15,17,20-21,25H,1-8,11-13,16H2","OC(C1C(=O)C(=O)c2c(C1=O)cccc2)CCCCCCCC1CCCCC1","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP1A2;CYP2B6;CYP2C9;CYP3A4",20990,"menoctone","14561-42-3","SDFFNMXZRDOWAF-UHFFFAOYSA-N","FILSNMFGXAIDDG-UHFFFAOYSA-N","InChI=1S/C24H32O4/c25-20(16-8-3-1-2-5-11-17-12-6-4-7-13-17)21-22(26)18-14-9-10-15-19(18)23(27)24(21)28/h9-10,14-15,17,20-21,25H,1-8,11-13,16H2","OC(C1C(=O)C(=O)c2c(C1=O)cccc2)CCCCCCCC1CCCCC1","FILSNMFGXAIDDG-UHFFFAOYSA-N","InChI=1S/C24H32O4/c25-20(16-8-3-1-2-5-11-17-12-6-4-7-13-17)21-22(26)18-14-9-10-15-19(18)23(27)24(21)28/h9-10,14-15,17,20-21,25H,1-8,11-13,16H2","OC(C1C(=O)C(=O)c2c(C1=O)cccc2)CCCCCCCC1CCCCC1","C24H32O4",7.287,0,384.230059504,385.237335956,407.219280584,402.263885062,383.222783052,443.24391242]
["BTM55016",null,null,"FINHHXLSYKGKQH-UHFFFAOYSA-N","InChI=1S/C25H37FN2O3/c1-16-25(22-8-7-21(31-2)14-23(22)27-16)18-9-11-28(12-10-18)15-20(29)13-24(30)17-3-5-19(26)6-4-17/h3-6,16,18,20-23,25,27,29H,7-15H2,1-2H3","COC1CCC2C(C1)NC(C2C1CCN(CC1)CC(CC(=O)c1ccc(cc1)F)O)C","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP2C9;CYP3A4",75042,"MINDOPERONE","52157-83-2","URAQFJBGJKTOGQ-UHFFFAOYSA-N","FINHHXLSYKGKQH-UHFFFAOYSA-N","InChI=1S/C25H37FN2O3/c1-16-25(22-8-7-21(31-2)14-23(22)27-16)18-9-11-28(12-10-18)15-20(29)13-24(30)17-3-5-19(26)6-4-17/h3-6,16,18,20-23,25,27,29H,7-15H2,1-2H3","COC1CCC2C(C1)NC(C2C1CCN(CC1)CC(CC(=O)c1ccc(cc1)F)O)C","FINHHXLSYKGKQH-UHFFFAOYSA-N","InChI=1S/C25H37FN2O3/c1-16-25(22-8-7-21(31-2)14-23(22)27-16)18-9-11-28(12-10-18)15-20(29)13-24(30)17-3-5-19(26)6-4-17/h3-6,16,18,20-23,25,27,29H,7-15H2,1-2H3","COC1CCC2C(C1)NC(C2C1CCN(CC1)CC(CC(=O)c1ccc(cc1)F)O)C","C25H37F1N2O3",2.885,0,432.278821264,433.286097716,455.268042344,450.312646822,431.271544812,491.292674179999]
["BTM55348","2,5-dihydroxyfluoren-9-one",null,"FJEHTZGPOWPYTC-UHFFFAOYSA-N","InChI=1S/C13H8O3/c14-7-4-5-8-10(6-7)13(16)9-2-1-3-11(15)12(8)9/h1-6,14-15H","Oc1ccc2c(c1)C(=O)c1c2c(O)ccc1","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4",107841,"2-Hydroxyfluoren-9-one","6949-73-1","GXUBPHMYNSICJC-UHFFFAOYSA-N","FJEHTZGPOWPYTC-UHFFFAOYSA-N","InChI=1S/C13H8O3/c14-7-4-5-8-10(6-7)13(16)9-2-1-3-11(15)12(8)9/h1-6,14-15H","Oc1ccc2c(c1)C(=O)c1c2c(O)ccc1","FJEHTZGPOWPYTC-UHFFFAOYSA-N","InChI=1S/C13H8O3/c14-7-4-5-8-10(6-7)13(16)9-2-1-3-11(15)12(8)9/h1-6,14-15H","Oc1ccc2c(c1)C(=O)c1c2c(O)ccc1","C13H8O3",2.682,0,212.047344116,213.054620568,235.036565196,230.081169674,211.040067664,271.061197032]
["BTM55680",null,null,"FJWPVHBLWQFPSE-GHVJWSGMSA-N","InChI=1S/C17H15BrN6O4/c1-10(26)21-16-7-12(20-4-5-25)2-3-15(16)22-23-17-11(9-19)6-13(24(27)28)8-14(17)18/h2-3,6-8,20,25H,4-5H2,1H3,(H,21,26)/b23-22+","OCCNc1ccc(c(c1)N=C(O)C)/N=N/c1c(Br)cc(cc1C#N)N(=O)=O","BTMR1145;BTMR1142","N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",18997,"Acetamide, N-[5-[bis(2-hydroxyethyl)amino]-2-[(2-bromo-6-cyano-4-nitrophenyl)azo]phenyl]-","14071-35-3","TZGRVPGNUHVFOB-UHFFFAOYSA-N","FJWPVHBLWQFPSE-GHVJWSGMSA-N","InChI=1S/C17H15BrN6O4/c1-10(26)21-16-7-12(20-4-5-25)2-3-15(16)22-23-17-11(9-19)6-13(24(27)28)8-14(17)18/h2-3,6-8,20,25H,4-5H2,1H3,(H,21,26)/b23-22+","OCCNc1ccc(c(c1)N=C(O)C)/N=N/c1c(Br)cc(cc1C#N)[N+](=O)[O-]","FJWPVHBLWQFPSE-UHFFFAOYSA-N","InChI=1S/C17H15BrN6O4/c1-10(26)21-16-7-12(20-4-5-25)2-3-15(16)22-23-17-11(9-19)6-13(24(27)28)8-14(17)18/h2-3,6-8,20,25H,4-5H2,1H3,(H,21,26)","OCCNc1ccc(c(c1)N=C(O)C)N=Nc1c(Br)cc(cc1C#N)[N+](=O)[O-]","C17H15Br1N6O4",3.046,0,446.03381592,447.041092372,469.023037,464.067641478,445.026539468,505.047668836]
["BTM56008",null,null,"FKMZUCCAQSOOGL-UHFFFAOYSA-N","InChI=1S/C11H19BrN2O3/c12-6-1-2-8-9(10(6)15)5(4-14-8)3-7(13)11(16)17/h5-10,14-15H,1-4,13H2,(H,16,17)","OC(=O)C(CC1CNC2C1C(O)C(CC2)Br)N","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",97889,"5-bromo-DL-tryptophan","6548-09-0","KZDNJQUJBMDHJW-UHFFFAOYSA-N","FKMZUCCAQSOOGL-UHFFFAOYSA-N","InChI=1S/C11H19BrN2O3/c12-6-1-2-8-9(10(6)15)5(4-14-8)3-7(13)11(16)17/h5-10,14-15H,1-4,13H2,(H,16,17)","OC(=O)C(CC1CNC2C1C(O)C(CC2)Br)N","FKMZUCCAQSOOGL-UHFFFAOYSA-N","InChI=1S/C11H19BrN2O3/c12-6-1-2-8-9(10(6)15)5(4-14-8)3-7(13)11(16)17/h5-10,14-15H,1-4,13H2,(H,16,17)","OC(=O)C(CC1CNC2C1C(O)C(CC2)Br)N","C11H19Br1N2O3",-2.173,0,306.057905388,307.06518184,329.047126468,324.091730946,305.050628936,365.071758303999]
["BTM56341",null,null,"FLEGEBKMNCEPSH-UHFFFAOYSA-N","InChI=1S/C16H14O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h3-9,15,17H,2H2,1H3","CCc1ccc2c(c1)C(=O)c1c(C2O)cccc1","BTMR1171","Reduction of ketone to alcohol","CYP2C9",124023,"2-Ethylanthracene-9,10-dione","84-51-5","SJEBAWHUJDUKQK-UHFFFAOYSA-N","FLEGEBKMNCEPSH-UHFFFAOYSA-N","InChI=1S/C16H14O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h3-9,15,17H,2H2,1H3","CCc1ccc2c(c1)C(=O)c1c(C2O)cccc1","FLEGEBKMNCEPSH-UHFFFAOYSA-N","InChI=1S/C16H14O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h3-9,15,17H,2H2,1H3","CCc1ccc2c(c1)C(=O)c1c(C2O)cccc1","C16H14O2",3.21899999999999,0,238.099379688,239.10665614,261.088600768,256.133205246,237.092103236,297.113232603999]
["BTM56668",null,null,"FLUIUUBCQFYYHQ-UHFFFAOYSA-N","InChI=1S/C24H19Cl2N3O3/c1-32-21-9-5-4-8-19(21)27-24(31)17-12-14-6-2-3-7-16(14)22(23(17)30)29-28-20-13-15(25)10-11-18(20)26/h2-13,22-23,30H,1H3,(H,27,31)","COc1ccccc1N=C(C1=Cc2ccccc2C(C1O)N=Nc1cc(Cl)ccc1Cl)O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",95634,"2-Naphthalenecarboxamide, 4-[(2,5-dichlorophenyl)azo]-3-hydroxy-N-(2-methoxyphenyl)-","6410-38-4","XDJYVHRABUFEDC-UHFFFAOYSA-N","FLUIUUBCQFYYHQ-UHFFFAOYSA-N","InChI=1S/C24H19Cl2N3O3/c1-32-21-9-5-4-8-19(21)27-24(31)17-12-14-6-2-3-7-16(14)22(23(17)30)29-28-20-13-15(25)10-11-18(20)26/h2-13,22-23,30H,1H3,(H,27,31)","COc1ccccc1N=C(C1=Cc2ccccc2C(C1O)N=Nc1cc(Cl)ccc1Cl)O","FLUIUUBCQFYYHQ-UHFFFAOYSA-N","InChI=1S/C24H19Cl2N3O3/c1-32-21-9-5-4-8-19(21)27-24(31)17-12-14-6-2-3-7-16(14)22(23(17)30)29-28-20-13-15(25)10-11-18(20)26/h2-13,22-23,30H,1H3,(H,27,31)","COc1ccccc1N=C(C1=Cc2ccccc2C(C1O)N=Nc1cc(Cl)ccc1Cl)O","C24H19Cl2N3O3",6.153,0,467.080346918,468.08762337,490.069567998,485.114172476,466.073070466,526.094199834]
["BTM57000",null,null,"FMLLMRQHJZAMAE-UVTDQMKNSA-N","InChI=1S/C21H28NO8/c1-5-14-10-13(2)20(3,30-17(24)11-23)19(26)28-12-15-6-8-22(4)9-7-16(21(15,22)27)29-18(14)25/h5-6,10,13,16,23,27H,1,7-9,11-12H2,2-4H3/q+1/b14-10-","OCC(=O)OC1(C)C(=O)OCC2=CC[N+]3(C2(O)C(OC(=O)C(=CC1C)C=C)CC3)C","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP3A4",56328,"Clivorine","33979-15-6","NEHWGXHBNGZJNY-PTNGSMBKSA-N","FMLLMRQHJZAMAE-UVTDQMKNSA-N","InChI=1S/C21H28NO8/c1-5-14-10-13(2)20(3,30-17(24)11-23)19(26)28-12-15-6-8-22(4)9-7-16(21(15,22)27)29-18(14)25/h5-6,10,13,16,23,27H,1,7-9,11-12H2,2-4H3/q+1/b14-10-","OCC(=O)OC1(C)C(=O)OCC2=CC[N+]3(C2(O)C(OC(=O)C(=CC1C)C=C)CC3)C","FMLLMRQHJZAMAE-UVTDQMKNSA-N","InChI=1S/C21H28NO8/c1-5-14-10-13(2)20(3,30-17(24)11-23)19(26)28-12-15-6-8-22(4)9-7-16(21(15,22)27)29-18(14)25/h5-6,10,13,16,23,27H,1,7-9,11-12H2,2-4H3/q+1/b14-10-","OCC(=O)OC1(C)C(=O)OCC2=CC[N+]3(C2(O)C(OC(=O)C(=CC1C)C=C)CC3)C","C21H28N1O8",-0.709,1,422.181491866,423.188768318,445.170712946,440.215317424,421.174215414,481.195344782]
["BTM57332",null,null,"FNEJOSZXFVVQPM-UHFFFAOYSA-N","InChI=1S/C13H19ClNO4PS2/c1-9(2)15(10-5-6-11(14)12(16)7-10)13(17)8-22-20(21,18-3)19-4/h5-7,9,16H,8H2,1-4H3","COP(=S)(SCC(=O)N(c1ccc(c(c1)O)Cl)C(C)C)OC","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",95908,"S-[2-[(4-chlorophenyl)(isopropyl)amino]-2-oxoethyl] O,O-dimethyl dithiophosphate","64249-01-0","NXQDBZGWYSEGFL-UHFFFAOYSA-N","FNEJOSZXFVVQPM-UHFFFAOYSA-N","InChI=1S/C13H19ClNO4PS2/c1-9(2)15(10-5-6-11(14)12(16)7-10)13(17)8-22-20(21,18-3)19-4/h5-7,9,16H,8H2,1-4H3","COP(=S)(SCC(=O)N(c1ccc(c(c1)O)Cl)C(C)C)OC","FNEJOSZXFVVQPM-UHFFFAOYSA-N","InChI=1S/C13H19ClNO4PS2/c1-9(2)15(10-5-6-11(14)12(16)7-10)13(17)8-22-20(21,18-3)19-4/h5-7,9,16H,8H2,1-4H3","COP(=S)(SCC(=O)N(c1ccc(c(c1)O)Cl)C(C)C)OC","C13H19Cl1N1O4P1S2",3.706,0,383.018163758,384.02544021,406.007384838,401.051989316,382.010887306,442.032016674]
["BTM57659",null,null,"FNVYDJPPWSZETD-UHFFFAOYSA-N","InChI=1S/C11H19N3O/c1-10(9-15)6-8-13-14(2)11-5-3-4-7-12-11/h3-5,7,10,13,15H,6,8-9H2,1-2H3","OCC(CCNN(c1ccccn1)C)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",94255,"Pyridine, 2-[1-methyl-2-(3-methylbutyl)hydrazino]-","63467-97-0","IQPZCFUMELJXPS-UHFFFAOYSA-N","FNVYDJPPWSZETD-UHFFFAOYSA-N","InChI=1S/C11H19N3O/c1-10(9-15)6-8-13-14(2)11-5-3-4-7-12-11/h3-5,7,10,13,15H,6,8-9H2,1-2H3","OCC(CCNN(c1ccccn1)C)C","FNVYDJPPWSZETD-UHFFFAOYSA-N","InChI=1S/C11H19N3O/c1-10(9-15)6-8-13-14(2)11-5-3-4-7-12-11/h3-5,7,10,13,15H,6,8-9H2,1-2H3","OCC(CCNN(c1ccccn1)C)C","C11H19N3O1",1.335,0,209.152812258,210.16008871,232.142033338,227.186637816,208.145535806,268.166665173999]
["BTM57997",null,null,"FOPMOVCVIHGIEF-UHFFFAOYSA-N","InChI=1S/C30H45N5O6/c1-15(2)11-22-27(38)34-10-6-9-23(34)30(40)35(22)28(39)29(3,41-30)32-25(36)16-12-18-17-7-5-8-20-24(17)19(26(37)31-20)13-21(18)33(4)14-16/h12,15-17,19-24,26,31,37,40H,5-11,13-14H2,1-4H3,(H,32,36)","CC(CC1C(=O)N2CCCC2C2(N1C(=O)C(O2)(C)N=C(C1CN(C)C2C(=C1)C1CCCC3C1C(C2)C(N3)O)O)O)C","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP3A4","81929;87168","Ergosine;Ergosinine","561-94-4;596-88-3","NESVMZOPWPCFAU-UHFFFAOYSA-N","FOPMOVCVIHGIEF-UHFFFAOYSA-N","InChI=1S/C30H45N5O6/c1-15(2)11-22-27(38)34-10-6-9-23(34)30(40)35(22)28(39)29(3,41-30)32-25(36)16-12-18-17-7-5-8-20-24(17)19(26(37)31-20)13-21(18)33(4)14-16/h12,15-17,19-24,26,31,37,40H,5-11,13-14H2,1-4H3,(H,32,36)","CC(CC1C(=O)N2CCCC2C2(N1C(=O)C(O2)(C)N=C(C1CN(C)C2C(=C1)C1CCCC3C1C(C2)C(N3)O)O)O)C","FOPMOVCVIHGIEF-UHFFFAOYSA-N","InChI=1S/C30H45N5O6/c1-15(2)11-22-27(38)34-10-6-9-23(34)30(40)35(22)28(39)29(3,41-30)32-25(36)16-12-18-17-7-5-8-20-24(17)19(26(37)31-20)13-21(18)33(4)14-16/h12,15-17,19-24,26,31,37,40H,5-11,13-14H2,1-4H3,(H,32,36)","CC(CC1C(=O)N2CCCC2C2(N1C(=O)C(O2)(C)N=C(C1CN(C)C2C(=C1)C1CCCC3C1C(C2)C(N3)O)O)O)C","C30H45N5O6",0.861999999999999,0,571.33698421,572.344260662,594.32620529,589.370809768,570.329707758,630.350837126]
["BTM58324",null,null,"FPHZKQYNOFGDMR-UHFFFAOYSA-N","InChI=1S/C24H26N4O/c1-19-9-8-14-22(26-19)17-25-28-16-15-27(18-23(28)29)24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-14,17,23-24,29H,15-16,18H2,1H3","Cc1cccc(n1)C=NN1CCN(CC1O)C(c1ccccc1)c1ccccc1","BTMR1070;BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2A6;CYP2C9;CYP2D6;CYP3A4",59055,"ropizine","3601-19-2","UZDGLRYWBSKLQY-UHFFFAOYSA-N","FPHZKQYNOFGDMR-UHFFFAOYSA-N","InChI=1S/C24H26N4O/c1-19-9-8-14-22(26-19)17-25-28-16-15-27(18-23(28)29)24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-14,17,23-24,29H,15-16,18H2,1H3","Cc1cccc(n1)C=NN1CCN(CC1O)C(c1ccccc1)c1ccccc1","FPHZKQYNOFGDMR-UHFFFAOYSA-N","InChI=1S/C24H26N4O/c1-19-9-8-14-22(26-19)17-25-28-16-15-27(18-23(28)29)24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-14,17,23-24,29H,15-16,18H2,1H3","Cc1cccc(n1)C=NN1CCN(CC1O)C(c1ccccc1)c1ccccc1","C24H26N4O1",3.954,0,386.210661492,387.217937944,409.199882572,404.24448705,385.20338504,445.224514407999]
["BTM58655",null,null,"FPZXRXNKZPIUPI-UHFFFAOYSA-N","InChI=1S/C7H9NO3S2/c9-1-2-11-6(10)3-5-4-13-7(12)8-5/h9H,1-4H2","OCCOC(=O)CC1=NC(=S)SC1","BTMR1061","Hydroxylation of terminal methyl","CYP2A6;CYP3A4",62338,"Ethyl 2,3-dihydro-2-thioxothiazol-4-acetate","38449-49-9","IEMFGOMTOIXGAB-UHFFFAOYSA-N","FPZXRXNKZPIUPI-UHFFFAOYSA-N","InChI=1S/C7H9NO3S2/c9-1-2-11-6(10)3-5-4-13-7(12)8-5/h9H,1-4H2","OCCOC(=O)CC1=NC(=S)SC1","FPZXRXNKZPIUPI-UHFFFAOYSA-N","InChI=1S/C7H9NO3S2/c9-1-2-11-6(10)3-5-4-13-7(12)8-5/h9H,1-4H2","OCCOC(=O)CC1=NC(=S)SC1","C7H9N1O3S2",-1.073,0,219.002384618,220.00966107,241.991605698,237.036210176,217.995108166,278.016237533999]
["BTM58986",null,null,"FQSBQEZHRPJWLB-UHFFFAOYSA-N","InChI=1S/C13H13N3O2/c14-7-2-1-3-9(4-7)16-13(17)10-5-8(15)6-11-12(10)18-11/h1-6,11-12H,14-15H2,(H,16,17)","NC1=CC2OC2C(=C1)C(=O)Nc1cccc(c1)N","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",1063,"Benzamide, 3-amino-N-(3-aminophenyl)-","101-12-2","OMIOAPDWNQGXED-UHFFFAOYSA-N","VOSVFDCSWYJRMR-UHFFFAOYSA-N","InChI=1S/C13H13N3O2/c14-7-2-1-3-9(4-7)16-13(17)10-5-8(15)6-11-12(10)18-11/h1-5,11-12,15H,6,14H2,(H,16,17)","N=C1CC2OC2C(=C1)C(=O)Nc1cccc(c1)N","VOSVFDCSWYJRMR-UHFFFAOYSA-N","InChI=1S/C13H13N3O2/c14-7-2-1-3-9(4-7)16-13(17)10-5-8(15)6-11-12(10)18-11/h1-5,11-12,15H,6,14H2,(H,16,17)","N=C1CC2OC2C(=C1)C(=O)Nc1cccc(c1)N","C13H13N3O2",0.00400000000000005,0,243.100776686,244.108053138,266.089997766,261.134602244,242.093500234,302.114629602]
["BTM59007",null,null,"FQTJEBBPPMOOPR-UHFFFAOYSA-N","InChI=1S/C11H17N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7H2,12H3,(H2,13,15)","[NH]CC(COc1ccc(cc1)CC(=N)O)O","BTMR0051","N-Deisopropylation","CYP1A2;CYP2C19;CYP3A4","49818;135327","Atenolol;ATENOLOL","29122-68-7;93379-54-5","METKIMKYRPQLGS-UHFFFAOYSA-N","LCJKYGWTEJICBJ-UHFFFAOYSA-N","InChI=1S/C11H15N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,12,14H,5-7H2,(H2,13,15)","[NH]CC(COc1ccc(cc1)CC(=N)O)O","LCJKYGWTEJICBJ-UHFFFAOYSA-N","InChI=1S/C11H15N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,12,14H,5-7H2,(H2,13,15)","[NH]CC(COc1ccc(cc1)CC(=N)O)O","C11H15N2O3",0.855999999999999,0,223.10826736,224.115543812,246.09748844,241.142092918,222.100990908,282.122120276]
["BTM59337",null,null,"FRLCJRWDZYFCCN-UHFFFAOYSA-N","InChI=1S/C13H19NO3S/c1-10-5-7-13(8-6-10)18(16,17)14-11-3-2-4-12(15)9-11/h5-8,11-12,14-15H,2-4,9H2,1H3","OC1CCCC(C1)NS(=O)(=O)c1ccc(cc1)C","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",119727,"N-Cyclohexyl-4-methylbenzenesulfonamide","80-30-8","DKYVVNLWACXMDW-UHFFFAOYSA-N","FRLCJRWDZYFCCN-UHFFFAOYSA-N","InChI=1S/C13H19NO3S/c1-10-5-7-13(8-6-10)18(16,17)14-11-3-2-4-12(15)9-11/h5-8,11-12,14-15H,2-4,9H2,1H3","OC1CCCC(C1)NS(=O)(=O)c1ccc(cc1)C","FRLCJRWDZYFCCN-UHFFFAOYSA-N","InChI=1S/C13H19NO3S/c1-10-5-7-13(8-6-10)18(16,17)14-11-3-2-4-12(15)9-11/h5-8,11-12,14-15H,2-4,9H2,1H3","OC1CCCC(C1)NS(=O)(=O)c1ccc(cc1)C","C13H19N1O3S1",1.895,0,269.108564208,270.11584066,292.097785288,287.142389766,268.101287756,328.122417124]
["BTM59669",null,null,"FSDRWAQYHDDMPH-UHFFFAOYSA-N","InChI=1S/C13H12O4/c1-8(14)13(16)17-10-6-9-4-2-3-5-11(9)12(15)7-10/h2-8,14-15H,1H3","O=C(C(O)C)Oc1cc(O)c2c(c1)cccc2","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C9;CYP2C19;CYP3A4",135020,"2-naphthyl lactate","93-43-6","RTXHNOBSQMHTSB-UHFFFAOYSA-N","FSDRWAQYHDDMPH-UHFFFAOYSA-N","InChI=1S/C13H12O4/c1-8(14)13(16)17-10-6-9-4-2-3-5-11(9)12(15)7-10/h2-8,14-15H,1H3","O=C(C(O)C)Oc1cc(O)c2c(c1)cccc2","FSDRWAQYHDDMPH-UHFFFAOYSA-N","InChI=1S/C13H12O4/c1-8(14)13(16)17-10-6-9-4-2-3-5-11(9)12(15)7-10/h2-8,14-15H,1H3","O=C(C(O)C)Oc1cc(O)c2c(c1)cccc2","C13H12O4",2.156,0,232.073558864,233.080835316,255.062779944,250.107384422,231.066282412,291.087411779999]
["BTM59995",null,null,"FSUYQOYAPVYVHS-UHFFFAOYSA-N","InChI=1S/C10H7BrO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,12H","Brc1ccc2c(c1)cccc2O","BTMR1031;BTMR0052","Aromatic hydroxylation of fused benzene ring;O-Dealkylation","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2A6;CYP2C19;CYP2E1","84707;79994","Naphthalene, 2-bromo-;6-Bromo-1-methoxynaphthalene","580-13-2;54828-63-6","APSMUYYLXZULMS-UHFFFAOYSA-N;SKRSSNLRBLWLCE-UHFFFAOYSA-N","FSUYQOYAPVYVHS-UHFFFAOYSA-N","InChI=1S/C10H7BrO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,12H","Brc1ccc2c(c1)cccc2O","FSUYQOYAPVYVHS-UHFFFAOYSA-N","InChI=1S/C10H7BrO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,12H","Brc1ccc2c(c1)cccc2O","C10H7Br1O1",3.68,0,221.968027744,222.975304196,244.957248824,240.001853302,220.960751292,280.981880659999]
["BTM60328",null,null,"FTMVLXFWRBBSTI-UHFFFAOYSA-N","InChI=1S/C6H4I2O/c7-3-1-4(8)6-5(2-3)9-6/h1-2,5-6H","IC1=CC2OC2C(=C1)I","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2E1;CYP3A4",92516,"Benzene, 1,3-diiodo-","626-00-6","SFPQFQUXAJOWNF-UHFFFAOYSA-N","FTMVLXFWRBBSTI-UHFFFAOYSA-N","InChI=1S/C6H4I2O/c7-3-1-4(8)6-5(2-3)9-6/h1-2,5-6H","IC1=CC2OC2C(=C1)I","FTMVLXFWRBBSTI-UHFFFAOYSA-N","InChI=1S/C6H4I2O/c7-3-1-4(8)6-5(2-3)9-6/h1-2,5-6H","IC1=CC2OC2C(=C1)I","C6H4I2O1",2.394,0,345.835160748,346.8424372,368.824381828,363.868986306,344.827884296,404.849013664]
["BTM60655",null,null,"FUDLLDSICZLJEE-QJNBNOODSA-N","InChI=1S/C16H16N2O3/c19-14-6-2-1-5-13(14)11-17-9-10-18-12-16(21)8-4-3-7-15(16)20/h1-8,11-13,21H,9-10H2/b17-11?,18-12+","O=C1C=CC=CC1C=NCC/N=C/C1(O)C=CC=CC1=O","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP3A4",19353,"Salcomine","14167-18-1","ILOPMLHGESPUKK-UHFFFAOYSA-N","FUDLLDSICZLJEE-QJNBNOODSA-N","InChI=1S/C16H16N2O3/c19-14-6-2-1-5-13(14)11-17-9-10-18-12-16(21)8-4-3-7-15(16)20/h1-8,11-13,21H,9-10H2/b17-11?,18-12+","O=C1C=CC=CC1C=NCC/N=C/C1(O)C=CC=CC1=O","FUDLLDSICZLJEE-UHFFFAOYSA-N","InChI=1S/C16H16N2O3/c19-14-6-2-1-5-13(14)11-17-9-10-18-12-16(21)8-4-3-7-15(16)20/h1-8,11-13,21H,9-10H2","O=C1C=CC=CC1C=NCCN=CC1(O)C=CC=CC1=O","C16H16N2O3",0.341,0,284.116092392,285.123368844,307.105313472,302.14991795,283.10881594,343.129945307999]
["BTM60985",null,null,"FUVOYKDQOILPRA-UHFFFAOYSA-N","InChI=1S/C18H15NO/c1-2-4-13(5-3-1)18(14-8-10-19-11-9-14)15-6-7-16-17(12-15)20-16/h1-12,16-18H","c1ccc(cc1)C(c1ccncc1)C1=CC2C(C=C1)O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",60001,"4-(Diphenylmethyl)pyridine","3678-72-6","ZWLWOTHDIGRTNE-UHFFFAOYSA-N","FUVOYKDQOILPRA-UHFFFAOYSA-N","InChI=1S/C18H15NO/c1-2-4-13(5-3-1)18(14-8-10-19-11-9-14)15-6-7-16-17(12-15)20-16/h1-12,16-18H","c1ccc(cc1)C(c1ccncc1)C1=CC2C(C=C1)O2","FUVOYKDQOILPRA-UHFFFAOYSA-N","InChI=1S/C18H15NO/c1-2-4-13(5-3-1)18(14-8-10-19-11-9-14)15-6-7-16-17(12-15)20-16/h1-12,16-18H","c1ccc(cc1)C(c1ccncc1)C1=CC2C(C=C1)O2","C18H15N1O1",3.014,0,261.11536411,262.122640562,284.10458519,279.149189668,260.108087658,320.129217026]
["BTM61316",null,null,"FVMIFMNUQCIIHJ-UHFFFAOYSA-N","InChI=1S/C30H32N2O15S5/c33-24-12-6-21(7-13-24)28(50(39,40)41)19-30(52(45,46)47)32-23-10-16-26(17-11-23)48(34,35)25-14-8-22(9-15-25)31-29(51(42,43)44)18-27(49(36,37)38)20-4-2-1-3-5-20/h1-17,27-33H,18-19H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)","Oc1ccc(cc1)C(S(=O)(=O)O)CC(S(=O)(=O)O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(S(=O)(=O)O)CC(S(=O)(=O)O)c1ccccc1","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP2C8;CYP2C9;CYP2D6;CYP3A4",15341,"Solasulfone","133-65-3","HCCUQCPVNVAHMV-UHFFFAOYSA-N","FVMIFMNUQCIIHJ-UHFFFAOYSA-N","InChI=1S/C30H32N2O15S5/c33-24-12-6-21(7-13-24)28(50(39,40)41)19-30(52(45,46)47)32-23-10-16-26(17-11-23)48(34,35)25-14-8-22(9-15-25)31-29(51(42,43)44)18-27(49(36,37)38)20-4-2-1-3-5-20/h1-17,27-33H,18-19H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)","Oc1ccc(cc1)C(S(=O)(=O)O)CC(S(=O)(=O)O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(S(=O)(=O)O)CC(S(=O)(=O)O)c1ccccc1","FVMIFMNUQCIIHJ-UHFFFAOYSA-N","InChI=1S/C30H32N2O15S5/c33-24-12-6-21(7-13-24)28(50(39,40)41)19-30(52(45,46)47)32-23-10-16-26(17-11-23)48(34,35)25-14-8-22(9-15-25)31-29(51(42,43)44)18-27(49(36,37)38)20-4-2-1-3-5-20/h1-17,27-33H,18-19H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)","Oc1ccc(cc1)C(S(=O)(=O)O)CC(S(=O)(=O)O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(S(=O)(=O)O)CC(S(=O)(=O)O)c1ccccc1","C30H32N2O15S5",-0.232999999999999,0,820.040621994,821.047898446,843.029843074,838.074447552,819.033345542,879.05447491]
["BTM61644",null,null,"FWCCUXOMLCNDCT-UHFFFAOYSA-N","InChI=1S/C9H16N2O3/c1-7(12)4-2-3-5-11-6-8(13)10-9(11)14/h7,12H,2-6H2,1H3,(H,10,13,14)","CC(CCCCN1CC(=NC1=O)O)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP3A4",127716,"1-hexylimidazolidine-2,4-dione","85391-25-9","HFSWPCFMUVLFTM-UHFFFAOYSA-N","FWCCUXOMLCNDCT-UHFFFAOYSA-N","InChI=1S/C9H16N2O3/c1-7(12)4-2-3-5-11-6-8(13)10-9(11)14/h7,12H,2-6H2,1H3,(H,10,13,14)","CC(CCCCN1CC(=NC1=O)O)O","FWCCUXOMLCNDCT-UHFFFAOYSA-N","InChI=1S/C9H16N2O3/c1-7(12)4-2-3-5-11-6-8(13)10-9(11)14/h7,12H,2-6H2,1H3,(H,10,13,14)","CC(CCCCN1CC(=NC1=O)O)O","C9H16N2O3",-0.0159999999999995,0,200.116092392,201.123368844,223.105313472,218.14991795,199.10881594,259.129945308]
["BTM61976",null,null,"FWUOKQBWUXTXEZ-UHFFFAOYSA-N","InChI=1S/C33H50N4O7/c1-6-19-16(3)26(36-32(19)43)12-24-17(4)21(8-10-30(39)40)28(34-24)14-29-22(9-11-31(41)42)18(5)25(35-29)13-27-20(7-2)23(15-38)33(44)37-27/h6,17-18,21-22,24-29,34-35,38H,1,7-15H2,2-5H3,(H,36,43)(H,37,44)(H,39,40)(H,41,42)","CCC1=C(CO)C(=NC1CC1NC(C(C1C)CCC(=O)O)CC1NC(C(C1CCC(=O)O)C)CC1N=C(C(=C1C)C=C)O)O","BTMR0071;BTMR0054","Allylic hydroxylation;Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",28606,"Urobilinogen","17208-65-0","KSQFFJKKJAEKTB-UHFFFAOYSA-N","FWUOKQBWUXTXEZ-UHFFFAOYSA-N","InChI=1S/C33H50N4O7/c1-6-19-16(3)26(36-32(19)43)12-24-17(4)21(8-10-30(39)40)28(34-24)14-29-22(9-11-31(41)42)18(5)25(35-29)13-27-20(7-2)23(15-38)33(44)37-27/h6,17-18,21-22,24-29,34-35,38H,1,7-15H2,2-5H3,(H,36,43)(H,37,44)(H,39,40)(H,41,42)","CCC1=C(CO)C(=NC1CC1NC(C(C1C)CCC(=O)O)CC1NC(C(C1CCC(=O)O)C)CC1N=C(C(=C1C)C=C)O)O","FWUOKQBWUXTXEZ-UHFFFAOYSA-N","InChI=1S/C33H50N4O7/c1-6-19-16(3)26(36-32(19)43)12-24-17(4)21(8-10-30(39)40)28(34-24)14-29-22(9-11-31(41)42)18(5)25(35-29)13-27-20(7-2)23(15-38)33(44)37-27/h6,17-18,21-22,24-29,34-35,38H,1,7-15H2,2-5H3,(H,36,43)(H,37,44)(H,39,40)(H,41,42)","CCC1=C(CO)C(=NC1CC1NC(C(C1C)CCC(=O)O)CC1NC(C(C1CCC(=O)O)C)CC1N=C(C(=C1C)C=C)O)O","C33H50N4O7",1.893,0,614.36794998,615.375226432,637.35717106,632.401775538,613.360673528,673.381802896]
["BTM62249",null,null,"FXKIGNSDOUIXHM-UHFFFAOYSA-N","InChI=1S/C28H21NO3/c1-17-7-10-19(11-8-17)29-20-12-13-23-26(16-20)31-25-14-9-18(2)15-24(25)28(23)22-6-4-3-5-21(22)27(30)32-28/h3-16,29H,1-2H3","Cc1ccc(cc1)Nc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(cc1)C","BTMR1145;BTMR1142","N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",66533,"6'-[ethyl(4-methylphenyl)amino]-2'-methyl-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one","42228-32-0","WZEDZFRFJVWYBI-UHFFFAOYSA-N","FXKIGNSDOUIXHM-UHFFFAOYSA-N","InChI=1S/C28H21NO3/c1-17-7-10-19(11-8-17)29-20-12-13-23-26(16-20)31-25-14-9-18(2)15-24(25)28(23)22-6-4-3-5-21(22)27(30)32-28/h3-16,29H,1-2H3","Cc1ccc(cc1)Nc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(cc1)C","FXKIGNSDOUIXHM-UHFFFAOYSA-N","InChI=1S/C28H21NO3/c1-17-7-10-19(11-8-17)29-20-12-13-23-26(16-20)31-25-14-9-18(2)15-24(25)28(23)22-6-4-3-5-21(22)27(30)32-28/h3-16,29H,1-2H3","Cc1ccc(cc1)Nc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(cc1)C","C28H21N1O3",6.733,0,419.152143542,420.159419994,442.141364622,437.1859691,418.14486709,478.165996457999]
["BTM62638",null,null,"FYFVTTDKHONDQU-YOLAWTTASA-N","InChI=1S/C28H37Cl2NO3/c1-9-11-12-23(26(33)31-21-16-20(29)18(10-2)24(30)25(21)32)34-22-14-13-17(27(3,4)5)15-19(22)28(6,7)8/h10,13-16,23,32H,9,11-12H2,1-8H3/b18-10?,31-21+","CCCCC(C(=O)/N=C/1\\C=C(Cl)C(=CC)C(=C1O)Cl)Oc1ccc(cc1C(C)(C)C)C(C)(C)C","BTMR1018","Oxidation of p-substituted anilide","CYP2C9;CYP2D6;CYP3A4",143543,"2-(2,4-bis(1,1-dimethylethyl)phenoxy)-N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-hexanamide","99141-89-6","SKVLTVVEHFKQNY-UHFFFAOYSA-N","AHWWBYSDMWDCGA-YOLAWTTASA-N","InChI=1S/C28H37Cl2NO3/c1-9-11-12-23(26(33)31-21-16-20(29)18(10-2)24(30)25(21)32)34-22-14-13-17(27(3,4)5)15-19(22)28(6,7)8/h10,13-16,23-24H,9,11-12H2,1-8H3/b18-10?,31-21+","CCCCC(C(=O)/N=C/1\\C=C(Cl)C(=CC)C(C1=O)Cl)Oc1ccc(cc1C(C)(C)C)C(C)(C)C","AHWWBYSDMWDCGA-UHFFFAOYSA-N","InChI=1S/C28H37Cl2NO3/c1-9-11-12-23(26(33)31-21-16-20(29)18(10-2)24(30)25(21)32)34-22-14-13-17(27(3,4)5)15-19(22)28(6,7)8/h10,13-16,23-24H,9,11-12H2,1-8H3","CCCCC(C(=O)N=C1C=C(Cl)C(=CC)C(C1=O)Cl)Oc1ccc(cc1C(C)(C)C)C(C)(C)C","C28H37Cl2N1O3",8.283,0,505.215049474,506.222325926,528.204270554,523.248875032,504.207773022,564.22890239]
["BTM62970",null,null,"FYWLKPARYATZJO-UHFFFAOYSA-N","InChI=1S/C13H9BrO2/c14-10-7-6-9(12-13(10)16-12)11(15)8-4-2-1-3-5-8/h1-7,12-13H","O=C(c1ccccc1)C1=CC=C(C2C1O2)Br","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",131662,"4-Bromobenzophenone","90-90-4","KEOLYBMGRQYQTN-UHFFFAOYSA-N","FYWLKPARYATZJO-UHFFFAOYSA-N","InChI=1S/C13H9BrO2/c14-10-7-6-9(12-13(10)16-12)11(15)8-4-2-1-3-5-8/h1-7,12-13H","O=C(c1ccccc1)C1=CC=C(C2C1O2)Br","FYWLKPARYATZJO-UHFFFAOYSA-N","InChI=1S/C13H9BrO2/c14-10-7-6-9(12-13(10)16-12)11(15)8-4-2-1-3-5-8/h1-7,12-13H","O=C(c1ccccc1)C1=CC=C(C2C1O2)Br","C13H9Br1O2",2.28,0,275.978592428,276.98586888,298.967813508,294.012417986,274.971315976,334.992445344]
["BTM62991",null,null,"FYXSOAAONQCZCD-UHFFFAOYSA-N","InChI=1S/C45H24N2O6/c48-22-17-18-23-24-19-20-33(27-9-3-10-28(37(24)27)42(50)32(23)21-22)46-34-14-5-12-30-39(34)44(52)31-13-6-16-36(40(31)45(30)53)47-35-15-4-11-29-38(35)43(51)26-8-2-1-7-25(26)41(29)49/h1-21,46-48H","Oc1ccc2c(c1)C(=O)c1c3c2ccc(c3ccc1)Nc1cccc2c1C(=O)c1cccc(c1C2=O)Nc1cccc2c1C(=O)c1ccccc1C2=O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP3A4",127133,"1-((9,10-Dihydro-9,10-dioxo-1-anthryl)amino)-5-((7-oxo-7Hbenz(de)-3-anthryl)amino)anthraquinone","85153-41-9","FBOXESQFFWYKPR-UHFFFAOYSA-N","FYXSOAAONQCZCD-UHFFFAOYSA-N","InChI=1S/C45H24N2O6/c48-22-17-18-23-24-19-20-33(27-9-3-10-28(37(24)27)42(50)32(23)21-22)46-34-14-5-12-30-39(34)44(52)31-13-6-16-36(40(31)45(30)53)47-35-15-4-11-29-38(35)43(51)26-8-2-1-7-25(26)41(29)49/h1-21,46-48H","Oc1ccc2c(c1)C(=O)c1c3c2ccc(c3ccc1)Nc1cccc2c1C(=O)c1cccc(c1C2=O)Nc1cccc2c1C(=O)c1ccccc1C2=O","FYXSOAAONQCZCD-UHFFFAOYSA-N","InChI=1S/C45H24N2O6/c48-22-17-18-23-24-19-20-33(27-9-3-10-28(37(24)27)42(50)32(23)21-22)46-34-14-5-12-30-39(34)44(52)31-13-6-16-36(40(31)45(30)53)47-35-15-4-11-29-38(35)43(51)26-8-2-1-7-25(26)41(29)49/h1-21,46-48H","Oc1ccc2c(c1)C(=O)c1c3c2ccc(c3ccc1)Nc1cccc2c1C(=O)c1cccc(c1C2=O)Nc1cccc2c1C(=O)c1ccccc1C2=O","C45H24N2O6",8.95,0,688.163436508,689.17071296,711.152657588,706.197262066,687.156160056,747.177289424]
["BTM63324",null,null,"FZPHQIVOGUUYGG-QURGRASLSA-N","InChI=1S/C19H12N4O6/c1-29-15-7-9(23(27)28)5-6-13(15)21-22-14-8-12-16-10(17(14)24)3-2-4-11(16)18(25)20-19(12)26/h2-8,14H,1H3,(H,20,25,26)/b22-21+","COc1cc(ccc1/N=N/C1C=C2C(=O)N=C(c3c2c(C1=O)ccc3)O)N(=O)=O","BTMR1147","N-Dealkylation of dicarboximide","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4",66673,"1H-Benz[de]isoquinoline-1,3(2H)-dione, 6-hydroxy-5-[(2-methoxy-4-nitrophenyl)azo]-2-methyl-","42357-98-2","NJBSIBYIDSREMP-UHFFFAOYSA-N","FZPHQIVOGUUYGG-QURGRASLSA-N","InChI=1S/C19H12N4O6/c1-29-15-7-9(23(27)28)5-6-13(15)21-22-14-8-12-16-10(17(14)24)3-2-4-11(16)18(25)20-19(12)26/h2-8,14H,1H3,(H,20,25,26)/b22-21+","COc1cc(ccc1/N=N/C1C=C2C(=O)N=C(c3c2c(C1=O)ccc3)O)[N+](=O)[O-]","FZPHQIVOGUUYGG-UHFFFAOYSA-N","InChI=1S/C19H12N4O6/c1-29-15-7-9(23(27)28)5-6-13(15)21-22-14-8-12-16-10(17(14)24)3-2-4-11(16)18(25)20-19(12)26/h2-8,14H,1H3,(H,20,25,26)","COc1cc(ccc1N=NC1C=C2C(=O)N=C(c3c2c(C1=O)ccc3)O)[N+](=O)[O-]","C19H12N4O6",3.44,0,392.075684144,393.082960596,415.064905224,410.109509702,391.068407692,451.08953706]
["BTM63654",null,null,"GAHCQJQFESGIDO-UHFFFAOYSA-N","InChI=1S/C7H12Cl2O3Si/c1-5(10)6(11)12-3-2-4-13-7(8)9/h7,10H,1-4,13H2","ClC([SiH2]CCCOC(=O)C(=C)O)Cl","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4",110738,"3-(dichloromethylsilyl)propyl acrylate","71550-63-5","UYPCIZUYNUWPGX-UHFFFAOYSA-N","IFRGKZHXYPBZMF-UHFFFAOYSA-N","InChI=1S/C7H12Cl2O3Si/c1-5(10)6(11)12-3-2-4-13-7(8)9/h7H,2-4,13H2,1H3","ClC([SiH2]CCCOC(=O)C(=O)C)Cl","IFRGKZHXYPBZMF-UHFFFAOYSA-N","InChI=1S/C7H12Cl2O3Si/c1-5(10)6(11)12-3-2-4-13-7(8)9/h7H,2-4,13H2,1H3","ClC([SiH2]CCCOC(=O)C(=O)C)Cl","C7H12Cl2O3Si1",1.794,0,241.993276154,243.000552606,264.982497234,260.027101712,240.985999702,301.00712907]
["BTM63985",null,null,"GAWXVUDWOIODRQ-UHFFFAOYSA-N","InChI=1S/C33H53NO6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-39-32(38)26-21-22-28(40-25(2)3)27(24-26)34-31(37)29(35)30(36)33(4,5)6/h21-22,24-25H,7-20,23H2,1-6H3,(H,34,37)","CCCCCCCCCCCCCCCCOC(=O)c1ccc(c(c1)N=C(C(=O)C(=O)C(C)(C)C)O)OC(C)C","BTMR1147","N-Dealkylation of dicarboximide","CYP2D6;CYP3A4",36105,"hexadecyl 3-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxovaleramido]-4-isopropoxybenzoate","210706-50-6","OFNQIOIGFHZHSY-UHFFFAOYSA-N","GAWXVUDWOIODRQ-UHFFFAOYSA-N","InChI=1S/C33H53NO6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-39-32(38)26-21-22-28(40-25(2)3)27(24-26)34-31(37)29(35)30(36)33(4,5)6/h21-22,24-25H,7-20,23H2,1-6H3,(H,34,37)","CCCCCCCCCCCCCCCCOC(=O)c1ccc(c(c1)N=C(C(=O)C(=O)C(C)(C)C)O)OC(C)C","GAWXVUDWOIODRQ-UHFFFAOYSA-N","InChI=1S/C33H53NO6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-39-32(38)26-21-22-28(40-25(2)3)27(24-26)34-31(37)29(35)30(36)33(4,5)6/h21-22,24-25H,7-20,23H2,1-6H3,(H,34,37)","CCCCCCCCCCCCCCCCOC(=O)c1ccc(c(c1)N=C(C(=O)C(=O)C(C)(C)C)O)OC(C)C","C33H53N1O6",10.505,0,559.387288426,560.394564878,582.376509506,577.421113984,558.380011974,618.401141342]
["BTM64316",null,null,"GBNWSJSKIUPGHD-UHFFFAOYSA-N","InChI=1S/C4H5NO/c5-2-3-1-4(3)6/h3-4,6H,1H2","OC1CC1C#N","BTMR1065","Hydroxylation of alicyclic secondary carbon","CYP2B6",80220,"Cyclopropanecarbonitrile","5500-21-0","AUQDITHEDVOTCU-UHFFFAOYSA-N","GBNWSJSKIUPGHD-UHFFFAOYSA-N","InChI=1S/C4H5NO/c5-2-3-1-4(3)6/h3-4,6H,1H2","OC1CC1C#N","GBNWSJSKIUPGHD-UHFFFAOYSA-N","InChI=1S/C4H5NO/c5-2-3-1-4(3)6/h3-4,6H,1H2","OC1CC1C#N","C4H5N1O1",-0.792999999999999,0,83.03711379,84.044390242,106.02633487,101.070939348,82.029837338,142.050966706]
["BTM64644",null,null,"GCFLZMNQLVPIPI-UHFFFAOYSA-N","InChI=1S/C14H16Cl3NO7S/c1-26(23,24)9-4-2-8(3-5-9)14(21,22)10(7-25-11(19)6-15)18-13(20)12(16)17/h2-5,10,12,21-22H,6-7H2,1H3,(H,18,20)","ClCC(=O)OCC(C(c1ccc(cc1)S(=O)(=O)C)(O)O)N=C(C(Cl)Cl)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP2C9;CYP3A4",126022,"2-[(dichloroacetyl)amino]-3-hydroxy-3-[4-(methylsulphonyl)phenyl]propyl chloroacetate","84824-83-9","ZSZQRRIQRPRATF-UHFFFAOYSA-N","GCFLZMNQLVPIPI-UHFFFAOYSA-N","InChI=1S/C14H16Cl3NO7S/c1-26(23,24)9-4-2-8(3-5-9)14(21,22)10(7-25-11(19)6-15)18-13(20)12(16)17/h2-5,10,12,21-22H,6-7H2,1H3,(H,18,20)","ClCC(=O)OCC(C(c1ccc(cc1)S(=O)(=O)C)(O)O)N=C(C(Cl)Cl)O","GCFLZMNQLVPIPI-UHFFFAOYSA-N","InChI=1S/C14H16Cl3NO7S/c1-26(23,24)9-4-2-8(3-5-9)14(21,22)10(7-25-11(19)6-15)18-13(20)12(16)17/h2-5,10,12,21-22H,6-7H2,1H3,(H,18,20)","ClCC(=O)OCC(C(c1ccc(cc1)S(=O)(=O)C)(O)O)N=C(C(Cl)Cl)O","C14H16Cl3N1O7S1",0.889999999999999,0,446.971305722,447.978582174,469.960526802,465.00513128,445.96402927,505.985158638]
["BTM64974",null,null,"GCXLMWVJPNQSPY-UHFFFAOYSA-N","InChI=1S/C20H16Br2O/c21-19-12-8-17(9-13-19)16-6-10-18(11-7-16)20(22,23)14-15-4-2-1-3-5-15/h1-13,23H,14H2","Brc1ccc(cc1)c1ccc(cc1)C(Cc1ccccc1)(Br)O","BTMR1077;BTMR1079","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Hydroxylation of carbon adjacent to halogen","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2E1",88262,"4-bromo-4'-(1-bromo-2-phenylethyl)-1,1'-biphenyl","60313-31-7","SGBOLLXQHLREDZ-UHFFFAOYSA-N","GCXLMWVJPNQSPY-UHFFFAOYSA-N","InChI=1S/C20H16Br2O/c21-19-12-8-17(9-13-19)16-6-10-18(11-7-16)20(22,23)14-15-4-2-1-3-5-15/h1-13,23H,14H2","Brc1ccc(cc1)c1ccc(cc1)C(Cc1ccccc1)(Br)O","GCXLMWVJPNQSPY-UHFFFAOYSA-N","InChI=1S/C20H16Br2O/c21-19-12-8-17(9-13-19)16-6-10-18(11-7-16)20(22,23)14-15-4-2-1-3-5-15/h1-13,23H,14H2","Brc1ccc(cc1)c1ccc(cc1)C(Cc1ccccc1)(Br)O","C20H16Br2O1",6.35199999999999,0,429.956790932,430.964067384,452.946012012,447.99061649,428.94951448,488.970643847999]
["BTM65306",null,null,"GDOOVJGLHXCPCS-UHFFFAOYSA-N","InChI=1S/C20H19NO5/c1-3-21-11(2)17(14-6-4-5-7-16(14)21)18(22)13-9-8-12(19(23)24)10-15(13)20(25)26/h4-10,18,22H,3H2,1-2H3,(H,23,24)(H,25,26)","CCn1c(C)c(c2c1cccc2)C(c1ccc(cc1C(=O)O)C(=O)O)O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",100453,"4-[(1-Ethyl-2-methyl-1H-indol-3-yl)carbonyl]isophthalic acid","67697-32-9","RUEPPNNHGBTSCH-UHFFFAOYSA-N","GDOOVJGLHXCPCS-UHFFFAOYSA-N","InChI=1S/C20H19NO5/c1-3-21-11(2)17(14-6-4-5-7-16(14)21)18(22)13-9-8-12(19(23)24)10-15(13)20(25)26/h4-10,18,22H,3H2,1-2H3,(H,23,24)(H,25,26)","CCn1c(C)c(c2c1cccc2)C(c1ccc(cc1C(=O)O)C(=O)O)O","GDOOVJGLHXCPCS-UHFFFAOYSA-N","InChI=1S/C20H19NO5/c1-3-21-11(2)17(14-6-4-5-7-16(14)21)18(22)13-9-8-12(19(23)24)10-15(13)20(25)26/h4-10,18,22H,3H2,1-2H3,(H,23,24)(H,25,26)","CCn1c(C)c(c2c1cccc2)C(c1ccc(cc1C(=O)O)C(=O)O)O","C20H19N1O5",3.08699999999999,0,353.126322718,354.13359917,376.115543798,371.160148276,352.119046266,412.140175634]
["BTM65632",null,null,"GEGQNVROGPYKMP-UHFFFAOYSA-N","InChI=1S/C40H71NO15/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(56-37-32(54-28(42)16-2)26(41(12,13)49)17-21(4)51-37)23(6)31(24(7)36(46)53-27)55-29-19-39(10,50-14)34(45)25(8)52-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3","CCC(=O)OC1C(OC(CC1N(=O)(C)C)C)OC1C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(=O)OC(CC)C(C(C(C(=O)C(CC1(C)O)C)C)O)(C)O","BTMR1100","N-Oxidation of aliphatic tertiary amine","CYP3A4",15997,"Erythromycin propionate","134-36-1","TYQXKHPOXXXCTP-UHFFFAOYSA-N","GEGQNVROGPYKMP-UHFFFAOYSA-N","InChI=1S/C40H71NO15/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(56-37-32(54-28(42)16-2)26(41(12,13)49)17-21(4)51-37)23(6)31(24(7)36(46)53-27)55-29-19-39(10,50-14)34(45)25(8)52-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3","CCC(=O)OC1C(OC(CC1N(=O)(C)C)C)OC1C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(=O)OC(CC)C(C(C(C(=O)C(CC1(C)O)C)C)O)(C)O","GEGQNVROGPYKMP-UHFFFAOYSA-N","InChI=1S/C40H71NO15/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(56-37-32(54-28(42)16-2)26(41(12,13)49)17-21(4)51-37)23(6)31(24(7)36(46)53-27)55-29-19-39(10,50-14)34(45)25(8)52-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3","CCC(=O)OC1C(OC(CC1N(=O)(C)C)C)OC1C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(=O)OC(CC)C(C(C(C(=O)C(CC1(C)O)C)C)O)(C)O","C40H71N1O15",1.476,0,805.482370582,806.489647034,828.471591662,823.51619614,804.47509413,864.496223498]
["BTM65965",null,null,"GEWSXDSJRYWKLO-UHFFFAOYSA-O","InChI=1S/C37H44Cl2N2O3/c1-27(2)44-30-11-6-8-28(22-30)23-35(43)40-17-7-12-37(26-40,31-24-32(38)33(39)25-34(31)42)16-21-41-18-13-36(14-19-41,15-20-41)29-9-4-3-5-10-29/h3-6,8-11,22,24-25,27H,7,12-21,23,26H2,1-2H3/p+1","CC(Oc1cccc(c1)CC(=O)N1CCCC(C1)(CC[N+]12CCC(CC1)(CC2)c1ccccc1)c1cc(Cl)c(cc1O)Cl)C","BTMR1039;BTMR1045;BTMR1041","Hydroxylation of aromatic carbon meta to halide group;Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon para to halide group","CYP2B6;CYP2C19;CYP3A4;CYP2C8;CYP2D6",23487,"SR 140333","153050-21-6","RPDFDSQFBCJTDY-UHFFFAOYSA-N","GEWSXDSJRYWKLO-UHFFFAOYSA-O","InChI=1S/C37H44Cl2N2O3/c1-27(2)44-30-11-6-8-28(22-30)23-35(43)40-17-7-12-37(26-40,31-24-32(38)33(39)25-34(31)42)16-21-41-18-13-36(14-19-41,15-20-41)29-9-4-3-5-10-29/h3-6,8-11,22,24-25,27H,7,12-21,23,26H2,1-2H3/p+1","CC(Oc1cccc(c1)CC(=O)N1CCCC(C1)(CC[N+]12CCC(CC1)(CC2)c1ccccc1)c1cc(Cl)c(cc1O)Cl)C","GEWSXDSJRYWKLO-UHFFFAOYSA-O","InChI=1S/C37H44Cl2N2O3/c1-27(2)44-30-11-6-8-28(22-30)23-35(43)40-17-7-12-37(26-40,31-24-32(38)33(39)25-34(31)42)16-21-41-18-13-36(14-19-41,15-20-41)29-9-4-3-5-10-29/h3-6,8-11,22,24-25,27H,7,12-21,23,26H2,1-2H3/p+1","CC(Oc1cccc(c1)CC(=O)N1CCCC(C1)(CC[N+]12CCC(CC1)(CC2)c1ccccc1)c1cc(Cl)c(cc1O)Cl)C","C37H45Cl2N2O3",7.229,1,635.28072374,636.288000192,658.26994482,653.314549298,634.273447288,694.294576656]
["BTM66298",null,null,"GFOJUTNMZILFNP-UHFFFAOYSA-N","InChI=1S/C15H13FO3/c1-9(15(18)19)10-5-6-13(14(17)8-10)11-3-2-4-12(16)7-11/h2-9,17H,1H3,(H,18,19)","OC(=O)C(c1ccc(c(c1)O)c1cccc(c1)F)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C9;CYP2C19",29743,"fluprofen","17692-38-5","TYCOFFBAZNSQOJ-UHFFFAOYSA-N","GFOJUTNMZILFNP-UHFFFAOYSA-N","InChI=1S/C15H13FO3/c1-9(15(18)19)10-5-6-13(14(17)8-10)11-3-2-4-12(16)7-11/h2-9,17H,1H3,(H,18,19)","OC(=O)C(c1ccc(c(c1)O)c1cccc(c1)F)C","GFOJUTNMZILFNP-UHFFFAOYSA-N","InChI=1S/C15H13FO3/c1-9(15(18)19)10-5-6-13(14(17)8-10)11-3-2-4-12(16)7-11/h2-9,17H,1H3,(H,18,19)","OC(=O)C(c1ccc(c(c1)O)c1cccc(c1)F)C","C15H13F1O3",3.358,0,260.084872476,261.092148928,283.074093556,278.118698034,259.077596024,319.098725391999]
["BTM66625",null,null,"GGGPFVDWCAWPQL-UHFFFAOYSA-N","InChI=1S/C35H50N2O12S/c38-13-21-46-17-9-36(10-18-47-22-14-39)30-5-1-3-28(25-30)35(29-4-2-6-32(26-29)50(43,44)45)33-8-7-31(27-34(33)42)37(11-19-48-23-15-40)12-20-49-24-16-41/h1-8,25-27,35,38-42H,9-24H2,(H,43,44,45)","OCCOCCN(c1ccc(c(c1)O)C(c1cccc(c1)S(=O)(=O)O)c1cccc(c1)N(CCOCCO)CCOCCO)CCOCCO","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C9;CYP3A4",133205,"Poly(oxy-1,2-ethanediyl), ?,?,?,?-[[(2-sulfophenyl)methyliumylidene]bis(4,1-phenylenenitrilodi-2,1-ethanediyl)]tetrakis[?-hydroxy-, chloride, sodium salt (1:1:1)","9079-33-8","JIOQCEKQCHDLTP-UHFFFAOYSA-N","GGGPFVDWCAWPQL-UHFFFAOYSA-N","InChI=1S/C35H50N2O12S/c38-13-21-46-17-9-36(10-18-47-22-14-39)30-5-1-3-28(25-30)35(29-4-2-6-32(26-29)50(43,44)45)33-8-7-31(27-34(33)42)37(11-19-48-23-15-40)12-20-49-24-16-41/h1-8,25-27,35,38-42H,9-24H2,(H,43,44,45)","OCCOCCN(c1ccc(c(c1)O)C(c1cccc(c1)S(=O)(=O)O)c1cccc(c1)N(CCOCCO)CCOCCO)CCOCCO","GGGPFVDWCAWPQL-UHFFFAOYSA-N","InChI=1S/C35H50N2O12S/c38-13-21-46-17-9-36(10-18-47-22-14-39)30-5-1-3-28(25-30)35(29-4-2-6-32(26-29)50(43,44)45)33-8-7-31(27-34(33)42)37(11-19-48-23-15-40)12-20-49-24-16-41/h1-8,25-27,35,38-42H,9-24H2,(H,43,44,45)","OCCOCCN(c1ccc(c(c1)O)C(c1cccc(c1)S(=O)(=O)O)c1cccc(c1)N(CCOCCO)CCOCCO)CCOCCO","C35H50N2O12S1",0.453999999999999,0,722.30844579,723.315722242,745.29766687,740.342271348,721.301169338,781.322298706]
["BTM66959",null,null,"GGWLSLLQZLCHFW-UHFFFAOYSA-N","InChI=1S/C7H6ClNO4/c1-13-7-3-5(9(11)12)6(10)2-4(7)8/h2-3,10H,1H3","COc1cc(N(=O)=O)c(cc1Cl)O","BTMR1039;BTMR0052;BTMR1131","Hydroxylation of aromatic carbon meta to halide group;O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon","CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4;CYP1A2;CYP2D6;CYP2C8","974;107737","2-Chloro-5-nitroanisole;4-Chloro-2,5-dimethoxynitrobenzene","1009-36-5;6940-53-0","JXIJUAWSDBACEB-UHFFFAOYSA-N;ORLPGMKKCAEWOW-UHFFFAOYSA-N","GGWLSLLQZLCHFW-UHFFFAOYSA-N","InChI=1S/C7H6ClNO4/c1-13-7-3-5(9(11)12)6(10)2-4(7)8/h2-3,10H,1H3","COc1cc([N+](=O)[O-])c(cc1Cl)O","GGWLSLLQZLCHFW-UHFFFAOYSA-N","InChI=1S/C7H6ClNO4/c1-13-7-3-5(9(11)12)6(10)2-4(7)8/h2-3,10H,1H3","COc1cc([N+](=O)[O-])c(cc1Cl)O","C7H6Cl1N1O4",2.90299999999999,0,202.998535392,204.005811844,225.987756472,221.03236095,201.99125894,262.012388307999]
["BTM66980",null,null,"GGXOKJSURJIAMJ-UHFFFAOYSA-N","InChI=1S/C15H20N2O3/c18-13-15(20-14(19)16-13)7-10-17(11-8-15)9-6-12-4-2-1-3-5-12/h1-5,13,18H,6-11H2,(H,16,19)","OC1N=C(OC21CCN(CC2)CCc1ccccc1)O","BTMR1070;BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2D6;CYP3A4",72355,"Fenspiride","5053-06-05","FVNFBBAOMBJTST-UHFFFAOYSA-N","GGXOKJSURJIAMJ-UHFFFAOYSA-N","InChI=1S/C15H20N2O3/c18-13-15(20-14(19)16-13)7-10-17(11-8-15)9-6-12-4-2-1-3-5-12/h1-5,13,18H,6-11H2,(H,16,19)","OC1N=C(OC21CCN(CC2)CCc1ccccc1)O","GGXOKJSURJIAMJ-UHFFFAOYSA-N","InChI=1S/C15H20N2O3/c18-13-15(20-14(19)16-13)7-10-17(11-8-15)9-6-12-4-2-1-3-5-12/h1-5,13,18H,6-11H2,(H,16,19)","OC1N=C(OC21CCN(CC2)CCc1ccccc1)O","C15H20N2O3",1.87799999999999,0,276.14739252,277.154668972,299.1366136,294.181218078,275.140116068,335.161245436]
["BTM67312",null,null,"GHNJKRQPLWUJGC-JEIPZWNWSA-N","InChI=1S/C31H25N3O6S/c1-40-27-17-16-23(41(38,39)31(37)20-10-4-2-5-11-20)19-26(27)33-34-28-24-15-9-8-12-21(24)18-25(29(28)35)30(36)32-22-13-6-3-7-14-22/h2-19,31,35,37H,1H3,(H,32,36)/b34-33+","COc1ccc(cc1/N=N/c1c(O)c(cc2c1cccc2)C(=Nc1ccccc1)O)S(=O)(=O)C(c1ccccc1)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP3A4",83657,"2-Naphthalenecarboxamide, 3-hydroxy-4-[[2-methoxy-5-[(phenylmethyl)sulfonyl]phenyl]azo]-N-phenyl-","57301-22-1","TYKQBZSGHJRQAL-UHFFFAOYSA-N","GHNJKRQPLWUJGC-JEIPZWNWSA-N","InChI=1S/C31H25N3O6S/c1-40-27-17-16-23(41(38,39)31(37)20-10-4-2-5-11-20)19-26(27)33-34-28-24-15-9-8-12-21(24)18-25(29(28)35)30(36)32-22-13-6-3-7-14-22/h2-19,31,35,37H,1H3,(H,32,36)/b34-33+","COc1ccc(cc1/N=N/c1c(O)c(cc2c1cccc2)C(=Nc1ccccc1)O)S(=O)(=O)C(c1ccccc1)O","GHNJKRQPLWUJGC-UHFFFAOYSA-N","InChI=1S/C31H25N3O6S/c1-40-27-17-16-23(41(38,39)31(37)20-10-4-2-5-11-20)19-26(27)33-34-28-24-15-9-8-12-21(24)18-25(29(28)35)30(36)32-22-13-6-3-7-14-22/h2-19,31,35,37H,1H3,(H,32,36)","COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=Nc1ccccc1)O)S(=O)(=O)C(c1ccccc1)O","C31H25N3O6S1",6.819,0,567.14640628,568.153682732,590.13562736,585.180231838,566.139129828,626.160259196]
["BTM67644",null,null,"GIEPJVBJRPHMTO-JKXKNPJSSA-N","InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(3)9-6-12-20(18,4)14-21/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5+,11-10+,15-7?,16-13?","OCC1(C)CCCC(=C1/C=C/C(=C/C=C/C(=CC(=O)O)C)C)C","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4","76530;51409;69973","9-cis Retinoic acid;9-cis-Retinoic acid;13-cis Retinoic acid","5300-03-8;302-79-4;4759-48-2","SHGAZHPCJJPHSC-UHFFFAOYSA-N","GIEPJVBJRPHMTO-GFYRXDNHSA-N","InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(3)9-6-12-20(18,4)14-21/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5+,11-10+,15-7+,16-13?","OCC1(C)CCCC(=C1/C=C/C(=C/C=C/C(=CC(=O)O)C)/C)C","GIEPJVBJRPHMTO-UHFFFAOYSA-N","InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(3)9-6-12-20(18,4)14-21/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)","OCC1(C)CCCC(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C","C20H28O3",4.06699999999999,0,316.203844756,317.211121208,339.193065836,334.237670314,315.196568304,375.217697672]
["BTM67972",null,null,"GIVYDEHSMOUNEO-UHFFFAOYSA-N","InChI=1S/C23H15N3O7/c27-18-11-14(26(32)33)10-17(21(29)13-6-2-1-3-7-13)20(18)24-19(28)12-25-22(30)15-8-4-5-9-16(15)23(25)31/h1-11,27H,12H2,(H,24,28)","OC(=Nc1c(O)cc(cc1C(=O)c1ccccc1)N(=O)=O)CN1C(=O)c2c(C1=O)cccc2","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",55446,"N-(2-Benzoyl-4-nitrophenyl)-1,3-dihydro-1,3-dioxo-2H-isoindole-2-acetamide","33311-76-1","LOSQQICCFSLPSF-UHFFFAOYSA-N","GIVYDEHSMOUNEO-UHFFFAOYSA-N","InChI=1S/C23H15N3O7/c27-18-11-14(26(32)33)10-17(21(29)13-6-2-1-3-7-13)20(18)24-19(28)12-25-22(30)15-8-4-5-9-16(15)23(25)31/h1-11,27H,12H2,(H,24,28)","OC(=Nc1c(O)cc(cc1C(=O)c1ccccc1)[N+](=O)[O-])CN1C(=O)c2c(C1=O)cccc2","GIVYDEHSMOUNEO-UHFFFAOYSA-N","InChI=1S/C23H15N3O7/c27-18-11-14(26(32)33)10-17(21(29)13-6-2-1-3-7-13)20(18)24-19(28)12-25-22(30)15-8-4-5-9-16(15)23(25)31/h1-11,27H,12H2,(H,24,28)","OC(=Nc1c(O)cc(cc1C(=O)c1ccccc1)[N+](=O)[O-])CN1C(=O)c2c(C1=O)cccc2","C23H15N3O7",3.214,0,445.09099985,446.098276302,468.08022093,463.124825408,444.083723398,504.104852765999]
["BTM68304",null,null,"GJOWRKXSCMLKDA-HVMBLDELSA-N","InChI=1S/C34H28N6O15S4/c1-14-9-16(3-6-22(14)37-39-24-8-5-20-25(57(47,48)49)13-26(58(50,51)52)30(36)29(20)33(24)42)19-4-7-23(15(2)32(19)41)38-40-31-27(59(53,54)55)11-17-10-18(56(44,45)46)12-21(35)28(17)34(31)43/h3-13,24,31,41H,35-36H2,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b39-37+,40-38+","Cc1c(ccc(c1O)c1ccc(c(c1)C)/N=N/C1C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)/N=N/C1C(=O)c2c(N)cc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C9;CYP2D6;CYP3A4",36746,"[Name confidential or not available]","2150-53-0","GQRQITOYQONYLS-UHFFFAOYSA-N","GJOWRKXSCMLKDA-HVMBLDELSA-N","InChI=1S/C34H28N6O15S4/c1-14-9-16(3-6-22(14)37-39-24-8-5-20-25(57(47,48)49)13-26(58(50,51)52)30(36)29(20)33(24)42)19-4-7-23(15(2)32(19)41)38-40-31-27(59(53,54)55)11-17-10-18(56(44,45)46)12-21(35)28(17)34(31)43/h3-13,24,31,41H,35-36H2,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b39-37+,40-38+","Cc1c(ccc(c1O)c1ccc(c(c1)C)/N=N/C1C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)/N=N/C1C(=O)c2c(N)cc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O","GJOWRKXSCMLKDA-UHFFFAOYSA-N","InChI=1S/C34H28N6O15S4/c1-14-9-16(3-6-22(14)37-39-24-8-5-20-25(57(47,48)49)13-26(58(50,51)52)30(36)29(20)33(24)42)19-4-7-23(15(2)32(19)41)38-40-31-27(59(53,54)55)11-17-10-18(56(44,45)46)12-21(35)28(17)34(31)43/h3-13,24,31,41H,35-36H2,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)","Cc1c(ccc(c1O)c1ccc(c(c1)C)N=NC1C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)N=NC1C(=O)c2c(N)cc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O","C34H28N6O15S4",1.79799999999999,0,888.049547176,889.056823628,911.038768256,906.083372734,887.042270724,947.063400091999]
["BTM68631",null,null,"GKGMXKYSFDRNDV-XXMLAHGFSA-N","InChI=1S/C26H20N4O9S2/c31-21-8-4-17(5-9-21)27-29-19-3-1-16(25(14-19)40(34,35)36)2-12-23-24(33)13-20(15-26(23)41(37,38)39)30-28-18-6-10-22(32)11-7-18/h1-15,17-18,33H,(H,34,35,36)(H,37,38,39)/b12-2+,29-27?,30-28+","O=C1C=CC(C=C1)N=Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1c(O)cc(cc1S(=O)(=O)O)/N=N/C1C=CC(=O)C=C1","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C9;CYP2C19;CYP3A4",98730,"Dilithium disodium 4,4'-bis[(4-hydroxyphenyl)azo]stilbene-2,2'-disulphonate","66104-72-1","WQRXSXJIQHFCNP-UHFFFAOYSA-N","GKGMXKYSFDRNDV-XXMLAHGFSA-N","InChI=1S/C26H20N4O9S2/c31-21-8-4-17(5-9-21)27-29-19-3-1-16(25(14-19)40(34,35)36)2-12-23-24(33)13-20(15-26(23)41(37,38)39)30-28-18-6-10-22(32)11-7-18/h1-15,17-18,33H,(H,34,35,36)(H,37,38,39)/b12-2+,29-27?,30-28+","O=C1C=CC(C=C1)N=Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1c(O)cc(cc1S(=O)(=O)O)/N=N/C1C=CC(=O)C=C1","GKGMXKYSFDRNDV-UHFFFAOYSA-N","InChI=1S/C26H20N4O9S2/c31-21-8-4-17(5-9-21)27-29-19-3-1-16(25(14-19)40(34,35)36)2-12-23-24(33)13-20(15-26(23)41(37,38)39)30-28-18-6-10-22(32)11-7-18/h1-15,17-18,33H,(H,34,35,36)(H,37,38,39)","O=C1C=CC(C=C1)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1c(O)cc(cc1S(=O)(=O)O)N=NC1C=CC(=O)C=C1","C26H20N4O9S2",2.402,0,596.06716972,597.074446172,619.0563908,614.100995278,595.059893268,655.081022636]
["BTM68966",null,null,"GKZFYOCTCKTSGZ-ACUGHMOFSA-N","InChI=1S/C38H29N7O6/c1-19-14-25(30(46)18-29(19)43-45-33-24-11-7-5-9-21(24)16-27(35(33)48)37(50)40-3)38-41-28-13-12-22(17-31(28)51-38)42-44-32-23-10-6-4-8-20(23)15-26(34(32)47)36(49)39-2/h4-18,32-33,46H,1-3H3,(H,39,49)(H,40,50)/b44-42?,45-43+","CN=C(C1=Cc2ccccc2C(C1=O)N=Nc1ccc2c(c1)oc(n2)c1cc(C)c(cc1O)/N=N/C1C(=O)C(=Cc2c1cccc2)C(=NC)O)O","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP2C8;CYP2D6;CYP3A4",133257,"3-hydroxy-4-[[4-[6-[[2-hydroxy-3-[(methylamino)carbonyl]naphthyl]azo]benzoxazol-2-yl]-2-methylphenyl]azo]-N-methylnaphthalene-2-carboxamide","90883-74-2","XNOVMGVJEYVLRO-UHFFFAOYSA-N","GKZFYOCTCKTSGZ-ACUGHMOFSA-N","InChI=1S/C38H29N7O6/c1-19-14-25(30(46)18-29(19)43-45-33-24-11-7-5-9-21(24)16-27(35(33)48)37(50)40-3)38-41-28-13-12-22(17-31(28)51-38)42-44-32-23-10-6-4-8-20(23)15-26(34(32)47)36(49)39-2/h4-18,32-33,46H,1-3H3,(H,39,49)(H,40,50)/b44-42?,45-43+","CN=C(C1=Cc2ccccc2C(C1=O)N=Nc1ccc2c(c1)oc(n2)c1cc(C)c(cc1O)/N=N/C1C(=O)C(=Cc2c1cccc2)C(=NC)O)O","GKZFYOCTCKTSGZ-UHFFFAOYSA-N","InChI=1S/C38H29N7O6/c1-19-14-25(30(46)18-29(19)43-45-33-24-11-7-5-9-21(24)16-27(35(33)48)37(50)40-3)38-41-28-13-12-22(17-31(28)51-38)42-44-32-23-10-6-4-8-20(23)15-26(34(32)47)36(49)39-2/h4-18,32-33,46H,1-3H3,(H,39,49)(H,40,50)","CN=C(C1=Cc2ccccc2C(C1=O)N=Nc1ccc2c(c1)oc(n2)c1cc(C)c(cc1O)N=NC1C(=O)C(=Cc2c1cccc2)C(=NC)O)O","C38H29N7O6",7.12799999999999,0,679.217931718,680.22520817,702.207152798,697.251757276,678.210655266,738.231784634]
["BTM69302",null,null,"GLPYJUYAPYXWMG-SOFGYWHQSA-N","InChI=1S/C17H15NO4/c1-11(19)18-13-7-9-17(22)14(10-13)16(21)8-6-12-4-2-3-5-15(12)20/h2-10,20,22H,1H3,(H,18,19)/b8-6+","CC(=Nc1ccc(c(c1)C(=O)/C=C/c1ccccc1O)O)O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP3A4;CYP2D6",41975,"N-[4-hydroxy-3-(1-oxo-3-phenylallyl)phenyl]acetamide","24449-58-9","PQOXQUOIPRIKBV-UHFFFAOYSA-N","GLPYJUYAPYXWMG-SOFGYWHQSA-N","InChI=1S/C17H15NO4/c1-11(19)18-13-7-9-17(22)14(10-13)16(21)8-6-12-4-2-3-5-15(12)20/h2-10,20,22H,1H3,(H,18,19)/b8-6+","CC(=Nc1ccc(c(c1)C(=O)/C=C/c1ccccc1O)O)O","GLPYJUYAPYXWMG-UHFFFAOYSA-N","InChI=1S/C17H15NO4/c1-11(19)18-13-7-9-17(22)14(10-13)16(21)8-6-12-4-2-3-5-15(12)20/h2-10,20,22H,1H3,(H,18,19)","CC(=Nc1ccc(c(c1)C(=O)C=Cc1ccccc1O)O)O","C17H15N1O4",3.021,0,297.10010797,298.107384422,320.08932905,315.133933528,296.092831518,356.113960886]
["BTM69629",null,null,"GMHOMMFBTVGROV-FRKPEAEDSA-N","InChI=1S/C25H36O6/c1-16(10-11-19-17(2)8-6-13-24(19,3)4)7-5-9-18-12-14-25(29,31-22(18)27)20-15-21(26)30-23(20)28/h7,12,14-15,18,22-23,27-29H,5-6,8-11,13H2,1-4H3/b16-7+","C/C(=C\\CCC1C=CC(OC1O)(O)C1=CC(=O)OC1O)/CCC1=C(C)CCCC1(C)C","BTMR1057","Hydroxylation of carbon gamma to conjugated carbonyl","CYP3A4",144501,"5-Hydroxy-4-{(2R)-6-hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexen-1-yl]-5,6-dihydro-2H-pyran-2-yl}-2(5H)-furanone","NA","IHBISWKFXRKGKM-UHFFFAOYSA-N","GMHOMMFBTVGROV-FRKPEAEDSA-N","InChI=1S/C25H36O6/c1-16(10-11-19-17(2)8-6-13-24(19,3)4)7-5-9-18-12-14-25(29,31-22(18)27)20-15-21(26)30-23(20)28/h7,12,14-15,18,22-23,27-29H,5-6,8-11,13H2,1-4H3/b16-7+","C/C(=C\\CCC1C=CC(OC1O)(O)C1=CC(=O)OC1O)/CCC1=C(C)CCCC1(C)C","GMHOMMFBTVGROV-UHFFFAOYSA-N","InChI=1S/C25H36O6/c1-16(10-11-19-17(2)8-6-13-24(19,3)4)7-5-9-18-12-14-25(29,31-22(18)27)20-15-21(26)30-23(20)28/h7,12,14-15,18,22-23,27-29H,5-6,8-11,13H2,1-4H3","CC(=CCCC1C=CC(OC1O)(O)C1=CC(=O)OC1O)CCC1=C(C)CCCC1(C)C","C25H36O6",4.177,0,432.251188872,433.258465324,455.240409952,450.28501443,431.24391242,491.265041788]
["BTM69961",null,null,"GMXGFWFQTGNFSK-UHFFFAOYSA-N","InChI=1S/C19H26N6O8S2/c1-24(8-10-34(27,28)29)22-20-16-6-4-14(12-18(16)26)15-5-7-17(19(13-15)33-3)21-23-25(2)9-11-35(30,31)32/h4-7,12-13,26H,8-11H2,1-3H3,(H,27,28,29)(H,30,31,32)","COc1cc(ccc1N=NN(CCS(=O)(=O)O)C)c1ccc(c(c1)O)N=NN(CCS(=O)(=O)O)C","BTMR0052;BTMR1131","O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2C8",28165,"Disodium 2,2'-[(3,3'-dimethoxy-4,4'-biphenylylene)bis[azo(methylimino)]]di(ethanesulphonate)","17011-51-7","FSZFXRCDOWDSHN-UHFFFAOYSA-N","GMXGFWFQTGNFSK-UHFFFAOYSA-N","InChI=1S/C19H26N6O8S2/c1-24(8-10-34(27,28)29)22-20-16-6-4-14(12-18(16)26)15-5-7-17(19(13-15)33-3)21-23-25(2)9-11-35(30,31)32/h4-7,12-13,26H,8-11H2,1-3H3,(H,27,28,29)(H,30,31,32)","COc1cc(ccc1N=NN(CCS(=O)(=O)O)C)c1ccc(c(c1)O)N=NN(CCS(=O)(=O)O)C","GMXGFWFQTGNFSK-UHFFFAOYSA-N","InChI=1S/C19H26N6O8S2/c1-24(8-10-34(27,28)29)22-20-16-6-4-14(12-18(16)26)15-5-7-17(19(13-15)33-3)21-23-25(2)9-11-35(30,31)32/h4-7,12-13,26H,8-11H2,1-3H3,(H,27,28,29)(H,30,31,32)","COc1cc(ccc1N=NN(CCS(=O)(=O)O)C)c1ccc(c(c1)O)N=NN(CCS(=O)(=O)O)C","C19H26N6O8S2",-0.456999999999999,0,530.125353312,531.132629764,553.114574392,548.15917887,529.11807686,589.139206227999]
["BTM70294",null,null,"GNOBUOCAVBJDJZ-FMQUCBEESA-N","InChI=1S/C17H13N3O7S2/c1-8-4-9(18)2-3-13(8)19-20-14-7-11-12(16-17(14)27-16)5-10(28(21,22)23)6-15(11)29(24,25)26/h2-7H,18H2,1H3,(H,21,22,23)(H,24,25,26)/b20-19+","Nc1ccc(c(c1)C)/N=N/c1cc2c(c3c1O3)cc(cc2S(=O)(=O)O)S(=O)(=O)O","BTMR1027","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",42779,"1,3-Naphthalenedisulfonic acid, 7-[(4-amino-2-methylphenyl)azo]-","2494-93-1","LKAKVHLFQWPGQR-UHFFFAOYSA-N","GNOBUOCAVBJDJZ-FMQUCBEESA-N","InChI=1S/C17H13N3O7S2/c1-8-4-9(18)2-3-13(8)19-20-14-7-11-12(16-17(14)27-16)5-10(28(21,22)23)6-15(11)29(24,25)26/h2-7H,18H2,1H3,(H,21,22,23)(H,24,25,26)/b20-19+","Nc1ccc(c(c1)C)/N=N/c1cc2c(c3c1O3)cc(cc2S(=O)(=O)O)S(=O)(=O)O","GNOBUOCAVBJDJZ-UHFFFAOYSA-N","InChI=1S/C17H13N3O7S2/c1-8-4-9(18)2-3-13(8)19-20-14-7-11-12(16-17(14)27-16)5-10(28(21,22)23)6-15(11)29(24,25)26/h2-7H,18H2,1H3,(H,21,22,23)(H,24,25,26)","Nc1ccc(c(c1)C)N=Nc1cc2c(c3c1O3)cc(cc2S(=O)(=O)O)S(=O)(=O)O","C17H13N3O7S2",1.462,0,435.019491246,436.026767698,458.008712326,453.053316804,434.012214794,494.033344161999]
["BTM70625",null,null,"GOGPIUZPQQKWLF-UHFFFAOYSA-N","InChI=1S/C29H27N3O11S2/c1-16-8-13-21(26-25(16)43-26)45(39,40)44-28-23(30-22(34)15-41-20-6-4-3-5-7-20)27(35)31(28)24(17(2)33)29(36)42-14-18-9-11-19(12-10-18)32(37)38/h3-13,23-26,28H,14-15H2,1-2H3,(H,30,34)","OC(=NC1C(=O)N(C1SS(=O)(=O)C1=CC=C(C2C1O2)C)C(C(=O)OCc1ccc(cc1)N(=O)=O)C(=O)C)COc1ccccc1","BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",83986,"(4-nitrophenyl)methyl [2R-[1(E),2a,3a]]-a-(1-hydroxyethylidene)-4-oxo-3-[(phenoxyacetyl)amino]-2-[[(p-tolyl)sulphonyl]thio]azetidine-1-acetate","57561-88-3","DBXYFVQAQCNZDW-UHFFFAOYSA-N","GOGPIUZPQQKWLF-UHFFFAOYSA-N","InChI=1S/C29H27N3O11S2/c1-16-8-13-21(26-25(16)43-26)45(39,40)44-28-23(30-22(34)15-41-20-6-4-3-5-7-20)27(35)31(28)24(17(2)33)29(36)42-14-18-9-11-19(12-10-18)32(37)38/h3-13,23-26,28H,14-15H2,1-2H3,(H,30,34)","OC(=NC1C(=O)N(C1SS(=O)(=O)C1=CC=C(C2C1O2)C)C(C(=O)OCc1ccc(cc1)[N+](=O)[O-])C(=O)C)COc1ccccc1","GOGPIUZPQQKWLF-UHFFFAOYSA-N","InChI=1S/C29H27N3O11S2/c1-16-8-13-21(26-25(16)43-26)45(39,40)44-28-23(30-22(34)15-41-20-6-4-3-5-7-20)27(35)31(28)24(17(2)33)29(36)42-14-18-9-11-19(12-10-18)32(37)38/h3-13,23-26,28H,14-15H2,1-2H3,(H,30,34)","OC(=NC1C(=O)N(C1SS(=O)(=O)C1=CC=C(C2C1O2)C)C(C(=O)OCc1ccc(cc1)[N+](=O)[O-])C(=O)C)COc1ccccc1","C29H27N3O11S2",1.227,0,657.108700174,658.115976626,680.097921254,675.142525732,656.101423722,716.12255309]
["BTM70956",null,null,"GOXXYFFIIGTEKE-UHFFFAOYSA-N","InChI=1S/C13H17NO3/c14-12-8-4-3-7-11(12)13(16)17-10-6-2-1-5-9-15/h3-4,7-9H,1-2,5-6,10,14H2","O=CCCCCCOC(=O)c1ccccc1N","BTMR0052","O-Dealkylation","CYP2C9;CYP2C19;CYP2D6;CYP3A4",54871,"9,10-Anthracenedione, 1-amino-2-[[6-[(2-aminobenzoyl)oxy]hexyl]oxy]-4-hydroxy-","32873-14-6","LNGCJIMMQCMQFL-UHFFFAOYSA-N","GOXXYFFIIGTEKE-UHFFFAOYSA-N","InChI=1S/C13H17NO3/c14-12-8-4-3-7-11(12)13(16)17-10-6-2-1-5-9-15/h3-4,7-9H,1-2,5-6,10,14H2","O=CCCCCCOC(=O)c1ccccc1N","GOXXYFFIIGTEKE-UHFFFAOYSA-N","InChI=1S/C13H17NO3/c14-12-8-4-3-7-11(12)13(16)17-10-6-2-1-5-9-15/h3-4,7-9H,1-2,5-6,10,14H2","O=CCCCCCOC(=O)c1ccccc1N","C13H17N1O3",2.598,0,235.120843414,236.128119866,258.110064494,253.154668972,234.113566962,294.13469633]
["BTM70977",null,null,"GOYSNMVZMYDBSU-UHFFFAOYSA-N","InChI=1S/C22H21ClN2O6/c1-13(22(27)29-12-20-19(26)8-9-28-20)30-15-3-5-16(6-4-15)31-21-11-24-18-10-14(23)2-7-17(18)25-21/h2-7,10-11,13,19-20,26H,8-9,12H2,1H3","Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1OCCC1O)C","BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2","34238;9664","(+/-) tetrahydrofurfuryl (R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenyloxy]propionate;Quizalofop-P-tefuryl","200509-41-7;119738-06-6","BBKDWPHJZANJGB-UHFFFAOYSA-N","GOYSNMVZMYDBSU-UHFFFAOYSA-N","InChI=1S/C22H21ClN2O6/c1-13(22(27)29-12-20-19(26)8-9-28-20)30-15-3-5-16(6-4-15)31-21-11-24-18-10-14(23)2-7-17(18)25-21/h2-7,10-11,13,19-20,26H,8-9,12H2,1H3","Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1OCCC1O)C","GOYSNMVZMYDBSU-UHFFFAOYSA-N","InChI=1S/C22H21ClN2O6/c1-13(22(27)29-12-20-19(26)8-9-28-20)30-15-3-5-16(6-4-15)31-21-11-24-18-10-14(23)2-7-17(18)25-21/h2-7,10-11,13,19-20,26H,8-9,12H2,1H3","Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1OCCC1O)C","C22H21Cl1N2O6",3.26,0,444.108814122,445.116090574,467.098035202,462.14263968,443.10153767,503.122667038]
["BTM71309",null,null,"GPQGIPOMIIKXLI-UHFFFAOYSA-N","InChI=1S/C29H14N2O6/c30-24-16(9-8-15-23(24)27(35)13-5-2-1-4-12(13)25(15)33)29-31-19-10-17-18(11-21(19)37-29)26(34)14-6-3-7-20(32)22(14)28(17)36/h1-11,32H,30H2","Nc1c(ccc2c1C(=O)c1ccccc1C2=O)c1nc2c(o1)cc1c(c2)C(=O)c2c(C1=O)cccc2O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",40806,"Anthra[2,3-d]oxazole-5,10-dione, 2-(1-amino-9,10-dihydro-9,10-dioxo-2-anthracenyl)-","2379-79-5","RHEVAQGXLUQWBM-UHFFFAOYSA-N","GPQGIPOMIIKXLI-UHFFFAOYSA-N","InChI=1S/C29H14N2O6/c30-24-16(9-8-15-23(24)27(35)13-5-2-1-4-12(13)25(15)33)29-31-19-10-17-18(11-21(19)37-29)26(34)14-6-3-7-20(32)22(14)28(17)36/h1-11,32H,30H2","Nc1c(ccc2c1C(=O)c1ccccc1C2=O)c1nc2c(o1)cc1c(c2)C(=O)c2c(C1=O)cccc2O","GPQGIPOMIIKXLI-UHFFFAOYSA-N","InChI=1S/C29H14N2O6/c30-24-16(9-8-15-23(24)27(35)13-5-2-1-4-12(13)25(15)33)29-31-19-10-17-18(11-21(19)37-29)26(34)14-6-3-7-20(32)22(14)28(17)36/h1-11,32H,30H2","Nc1c(ccc2c1C(=O)c1ccccc1C2=O)c1nc2c(o1)cc1c(c2)C(=O)c2c(C1=O)cccc2O","C29H14N2O6",4.109,0,486.085186188,487.09246264,509.074407268,504.119011746,485.077909736,545.099039104]
["BTM71641",null,null,"GQGIADHJULRGRD-UHFFFAOYSA-N","InChI=1S/C30H24FN9O11S3/c1-14-5-3-4-6-20(14)33-30-35-28(31)34-29(36-30)32-16-7-10-23(52(43,44)45)21(11-16)37-38-25-15(2)39-40(27(25)42)17-12-19-18(24(13-17)53(46,47)48)8-9-22(41)26(19)54(49,50)51/h3-13,25,41H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,32,33,34,35,36)","CC1=NN(C(=O)C1N=Nc1cc(ccc1S(=O)(=O)O)N=c1nc(F)[nH]c(=Nc2ccccc2C)[nH]1)c1cc2c(c(c1)S(=O)(=O)O)ccc(c2S(=O)(=O)O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP2D6;CYP3A4",108439,"Trisodium 3-[4-[[5-[[4-fluoro-6-[(o-tolyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphonatophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]naphthalene-1,5-disulphonate","69929-13-1","WOIDAJKHLTVIQX-UHFFFAOYSA-N","GQGIADHJULRGRD-UHFFFAOYSA-N","InChI=1S/C30H24FN9O11S3/c1-14-5-3-4-6-20(14)33-30-35-28(31)34-29(36-30)32-16-7-10-23(52(43,44)45)21(11-16)37-38-25-15(2)39-40(27(25)42)17-12-19-18(24(13-17)53(46,47)48)8-9-22(41)26(19)54(49,50)51/h3-13,25,41H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,32,33,34,35,36)","CC1=NN(C(=O)C1N=Nc1cc(ccc1S(=O)(=O)O)N=c1nc(F)[nH]c(=Nc2ccccc2C)[nH]1)c1cc2c(c(c1)S(=O)(=O)O)ccc(c2S(=O)(=O)O)O","GQGIADHJULRGRD-UHFFFAOYSA-N","InChI=1S/C30H24FN9O11S3/c1-14-5-3-4-6-20(14)33-30-35-28(31)34-29(36-30)32-16-7-10-23(52(43,44)45)21(11-16)37-38-25-15(2)39-40(27(25)42)17-12-19-18(24(13-17)53(46,47)48)8-9-22(41)26(19)54(49,50)51/h3-13,25,41H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,32,33,34,35,36)","CC1=NN(C(=O)C1N=Nc1cc(ccc1S(=O)(=O)O)N=c1nc(F)[nH]c(=Nc2ccccc2C)[nH]1)c1cc2c(c(c1)S(=O)(=O)O)ccc(c2S(=O)(=O)O)O","C30H24F1N9O11S3",3.539,0,801.074143068,802.08141952,824.063364148,819.107968626,800.066866616,860.087995984]
["BTM71971",null,null,"GQXWFNXTUBOFSX-UHFFFAOYSA-N","InChI=1S/C40H42N2O10S2/c43-34-19-10-18-31(29(34)24-52-54(49,50)27-14-5-2-6-15-27)42-32-21-22-33(38-37(32)39(45)28-16-9-20-35(44)36(28)40(38)46)41-30-17-8-7-11-25(30)23-51-53(47,48)26-12-3-1-4-13-26/h1-6,9,12-16,20-22,25,29-31,34,41-44H,7-8,10-11,17-19,23-24H2","OC1CCCC(C1COS(=O)(=O)c1ccccc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1)NC1CCCCC1COS(=O)(=O)c1ccccc1","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",109772,"Disodium [(9,10-dihydro-5-hydroxy-9,10-dioxo-1,4-anthrylene)bis(iminocyclohexane-1,2-diylmethylene)]bis(benzenesulphonate)","70900-31-1","OGIQQDUDIXBLEM-UHFFFAOYSA-N","GQXWFNXTUBOFSX-UHFFFAOYSA-N","InChI=1S/C40H42N2O10S2/c43-34-19-10-18-31(29(34)24-52-54(49,50)27-14-5-2-6-15-27)42-32-21-22-33(38-37(32)39(45)28-16-9-20-35(44)36(28)40(38)46)41-30-17-8-7-11-25(30)23-51-53(47,48)26-12-3-1-4-13-26/h1-6,9,12-16,20-22,25,29-31,34,41-44H,7-8,10-11,17-19,23-24H2","OC1CCCC(C1COS(=O)(=O)c1ccccc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1)NC1CCCCC1COS(=O)(=O)c1ccccc1","GQXWFNXTUBOFSX-UHFFFAOYSA-N","InChI=1S/C40H42N2O10S2/c43-34-19-10-18-31(29(34)24-52-54(49,50)27-14-5-2-6-15-27)42-32-21-22-33(38-37(32)39(45)28-16-9-20-35(44)36(28)40(38)46)41-30-17-8-7-11-25(30)23-51-53(47,48)26-12-3-1-4-13-26/h1-6,9,12-16,20-22,25,29-31,34,41-44H,7-8,10-11,17-19,23-24H2","OC1CCCC(C1COS(=O)(=O)c1ccccc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1)NC1CCCCC1COS(=O)(=O)c1ccccc1","C40H42N2O10S2",6.192,0,774.228087024,775.235363476,797.217308104,792.261912582,773.220810572,833.24193994]
["BTM72301",null,null,"GROSVQPGKBQLDD-UHFFFAOYSA-N","InChI=1S/C17H27NO6/c1-15(2,3)24-14(22)18-12(13(20)21)16-4-9-6-17(23,8-16)7-10(5-16)11(9)19/h9-12,19,23H,4-8H2,1-3H3,(H,18,22)(H,20,21)","OC(=O)C(C12CC3CC(C2)(CC(C1)C3O)O)N=C(OC(C)(C)C)O","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",59200,"(2S)-[(tert-butoxycarbonyl)amino](3-hydroxytricyclo[3.3.1.1 3,7]dec-1-yl)acetic acid","361442-00-4","UKCKDSNFBFHSHC-UHFFFAOYSA-N","GROSVQPGKBQLDD-UHFFFAOYSA-N","InChI=1S/C17H27NO6/c1-15(2,3)24-14(22)18-12(13(20)21)16-4-9-6-17(23,8-16)7-10(5-16)11(9)19/h9-12,19,23H,4-8H2,1-3H3,(H,18,22)(H,20,21)","OC(=O)C(C12CC3CC(C2)(CC(C1)C3O)O)N=C(OC(C)(C)C)O","GROSVQPGKBQLDD-UHFFFAOYSA-N","InChI=1S/C17H27NO6/c1-15(2,3)24-14(22)18-12(13(20)21)16-4-9-6-17(23,8-16)7-10(5-16)11(9)19/h9-12,19,23H,4-8H2,1-3H3,(H,18,22)(H,20,21)","OC(=O)C(C12CC3CC(C2)(CC(C1)C3O)O)N=C(OC(C)(C)C)O","C17H27N1O6",1.32399999999999,0,341.183837594,342.191114046,364.173058674,359.217663152,340.176561142,400.19769051]
["BTM72805",null,null,"GSQOMEAMUUAIAL-MDZDMXLPSA-N","InChI=1S/C21H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(25)19(24)22-21(23)26/h9-10,20,25H,2-8,11-18H2,1H3,(H,22,24,26)/b10-9+","CCCCCCCC/C=C/CCCCCCCCN1C(=O)N=C(C1O)O","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP3A4",126972,"(Z)-1-(9-octadecenyl)imidazolidine-2,4-dione","85117-84-6","SQIFBRMDYIBIHY-UHFFFAOYSA-N","GSQOMEAMUUAIAL-MDZDMXLPSA-N","InChI=1S/C21H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(25)19(24)22-21(23)26/h9-10,20,25H,2-8,11-18H2,1H3,(H,22,24,26)/b10-9+","CCCCCCCC/C=C/CCCCCCCCN1C(=O)N=C(C1O)O","GSQOMEAMUUAIAL-UHFFFAOYSA-N","InChI=1S/C21H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(25)19(24)22-21(23)26/h9-10,20,25H,2-8,11-18H2,1H3,(H,22,24,26)","CCCCCCCCC=CCCCCCCCCN1C(=O)N=C(C1O)O","C21H38N2O3",7.919,0,366.288243096,367.295519548,389.277464176,384.322068654,365.280966644,425.302096011999]
["BTM72964",null,null,"GSYXKARXIMZQTF-UHFFFAOYSA-N","InChI=1S/C18H21ClN2O/c1-21(2)11-13(22)10-15-14-5-3-4-6-17(14)20-18-8-7-12(19)9-16(15)18/h3-9,13,15,20,22H,10-11H2,1-2H3","CN(CC(CC1c2ccccc2Nc2c1cc(Cl)cc2)O)C","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2E1;CYP3A4",76702,"clomacran","5310-55-4","JFRLWWDJCFYFSU-UHFFFAOYSA-N","GSYXKARXIMZQTF-UHFFFAOYSA-N","InChI=1S/C18H21ClN2O/c1-21(2)11-13(22)10-15-14-5-3-4-6-17(14)20-18-8-7-12(19)9-16(15)18/h3-9,13,15,20,22H,10-11H2,1-2H3","CN(CC(CC1c2ccccc2Nc2c1cc(Cl)cc2)O)C","GSYXKARXIMZQTF-UHFFFAOYSA-N","InChI=1S/C18H21ClN2O/c1-21(2)11-13(22)10-15-14-5-3-4-6-17(14)20-18-8-7-12(19)9-16(15)18/h3-9,13,15,20,22H,10-11H2,1-2H3","CN(CC(CC1c2ccccc2Nc2c1cc(Cl)cc2)O)C","C18H21Cl1N2O1",3.298,0,316.134241022,317.141517474,339.123462102,334.16806658,315.12696457,375.148093938]
["BTM73296",null,null,"GTQNFJHCUIESAI-UHFFFAOYSA-N","InChI=1S/C29H24N4O7/c1-18-23(4-2-6-26(18)32(37)38)28(35)30-21-12-8-19(9-13-21)16-20-10-14-22(15-11-20)31-29(36)24-5-3-7-27(33(39)40)25(24)17-34/h2-15,34H,16-17H2,1H3,(H,30,35)(H,31,36)","OCc1c(cccc1N(=O)=O)C(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)c1cccc(c1C)N(=O)=O","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",94806,"N,N-diethyl-4-nitroso-o-toluidine","6370-25-8","DLMXANYSPWXVHV-UHFFFAOYSA-N","GTQNFJHCUIESAI-UHFFFAOYSA-N","InChI=1S/C29H24N4O7/c1-18-23(4-2-6-26(18)32(37)38)28(35)30-21-12-8-19(9-13-21)16-20-10-14-22(15-11-20)31-29(36)24-5-3-7-27(33(39)40)25(24)17-34/h2-15,34H,16-17H2,1H3,(H,30,35)(H,31,36)","OCc1c(cccc1[N+](=O)[O-])C(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)c1cccc(c1C)[N+](=O)[O-]","GTQNFJHCUIESAI-UHFFFAOYSA-N","InChI=1S/C29H24N4O7/c1-18-23(4-2-6-26(18)32(37)38)28(35)30-21-12-8-19(9-13-21)16-20-10-14-22(15-11-20)31-29(36)24-5-3-7-27(33(39)40)25(24)17-34/h2-15,34H,16-17H2,1H3,(H,30,35)(H,31,36)","OCc1c(cccc1[N+](=O)[O-])C(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)c1cccc(c1C)[N+](=O)[O-]","C29H24N4O7",5.129,0,540.164499148,541.1717756,563.153720228,558.198324706,539.157222696,599.178352063999]
["BTM73624",null,null,"GUICDRCPQVDEBV-QURGRASLSA-N","InChI=1S/C16H17N7O3/c1-10-13(9-17)16(19-7-2-8-24)20-15(18)14(10)22-21-11-3-5-12(6-4-11)23(25)26/h3-6,24H,2,7-8H2,1H3,(H3,18,19,20)/b22-21+","OCCCNc1[nH]c(=N)c(c(c1C#N)C)/N=N/c1ccc(cc1)N(=O)=O","BTMR1129","O-Dealkylation of dialkylether","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",127916,"6-amino-4-methyl-5-[(4-nitrophenyl)azo]-2-[[3-(2-phenoxyethoxy)propyl]amino]nicotinonitrile","85409-74-1","PBFPIWUOXLTYMA-UHFFFAOYSA-N","GUICDRCPQVDEBV-QURGRASLSA-N","InChI=1S/C16H17N7O3/c1-10-13(9-17)16(19-7-2-8-24)20-15(18)14(10)22-21-11-3-5-12(6-4-11)23(25)26/h3-6,24H,2,7-8H2,1H3,(H3,18,19,20)/b22-21+","OCCCNc1[nH]c(=N)c(c(c1C#N)C)/N=N/c1ccc(cc1)[N+](=O)[O-]","GUICDRCPQVDEBV-UHFFFAOYSA-N","InChI=1S/C16H17N7O3/c1-10-13(9-17)16(19-7-2-8-24)20-15(18)14(10)22-21-11-3-5-12(6-4-11)23(25)26/h3-6,24H,2,7-8H2,1H3,(H3,18,19,20)","OCCCNc1[nH]c(=N)c(c(c1C#N)C)N=Nc1ccc(cc1)[N+](=O)[O-]","C16H17N7O3",4.274,0,355.139287474,356.146563926,378.128508554,373.173113032,354.132011022,414.15314039]
["BTM73955","2-Methoxy-4-nitroaniline","97-52-9","GVBHRNIWBGTNQA-UHFFFAOYSA-N","InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3","COc1cc(ccc1N)N(=O)=O","BTMR1141;BTMR1140","N-Dealkylation of secondary arylalkylamine;N-Dealkylation of acyclic secondary amine","CYP1A2;CYP2C19;CYP2D6;CYP2E1;CYP3A4;CYP2C9",98690,"2-Hydroxyethylamino-5-nitroanisole","66095-81-6","DZFVBIGUJAYIFJ-UHFFFAOYSA-N","GVBHRNIWBGTNQA-UHFFFAOYSA-N","InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3","COc1cc(ccc1N)[N+](=O)[O-]","GVBHRNIWBGTNQA-UHFFFAOYSA-N","InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3","COc1cc(ccc1N)[N+](=O)[O-]","C7H8N2O3",1.01199999999999,0,168.053492136,169.060768588,191.042713216,186.087317694,167.046215684,227.067345052]
["BTM74286",null,null,"GVTLZJHHQMQPAU-UHFFFAOYSA-N","InChI=1S/C8H5BrCl2O2/c9-3-8(13)4-1-7(12)6(11)2-5(4)10/h1-2,12H,3H2","BrCC(=O)c1cc(O)c(cc1Cl)Cl","BTMR1041;BTMR1040","Hydroxylation of aromatic carbon para to halide group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2E1;CYP3A4;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19",45590,"2-Bromo-1-(2,4-dichlorophenyl)ethan-1-one","2631-72-3","DASJDMQCPIDJIF-UHFFFAOYSA-N","GVTLZJHHQMQPAU-UHFFFAOYSA-N","InChI=1S/C8H5BrCl2O2/c9-3-8(13)4-1-7(12)6(11)2-5(4)10/h1-2,12H,3H2","BrCC(=O)c1cc(O)c(cc1Cl)Cl","GVTLZJHHQMQPAU-UHFFFAOYSA-N","InChI=1S/C8H5BrCl2O2/c9-3-8(13)4-1-7(12)6(11)2-5(4)10/h1-2,12H,3H2","BrCC(=O)c1cc(O)c(cc1Cl)Cl","C8H5Br1Cl2O2",3.312,0,281.88499772,282.892274172,304.8742188,299.918823278,280.877721268,340.898850636]
["BTM74615",null,null,"GWLRARNIOQUREN-UHFFFAOYSA-N","InChI=1S/C15H12O2S/c1-8-6-9(2)15-10(7-8)14(17)13-11(16)4-3-5-12(13)18-15/h3-7,16H,1-2H3","Cc1cc(C)c2c(c1)c(=O)c1c(s2)cccc1O","BTMR1032","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",116297,"2,4-dimethylthioxanthen-9-one","76293-13-5","LCHAFMWSFCONOO-UHFFFAOYSA-N","GWLRARNIOQUREN-UHFFFAOYSA-N","InChI=1S/C15H12O2S/c1-8-6-9(2)15-10(7-8)14(17)13-11(16)4-3-5-12(13)18-15/h3-7,16H,1-2H3","Cc1cc(C)c2c(c1)c(=O)c1c(s2)cccc1O","GWLRARNIOQUREN-UHFFFAOYSA-N","InChI=1S/C15H12O2S/c1-8-6-9(2)15-10(7-8)14(17)13-11(16)4-3-5-12(13)18-15/h3-7,16H,1-2H3","Cc1cc(C)c2c(c1)c(=O)c1c(s2)cccc1O","C15H12O2S1",4.289,0,256.055800354,257.063076806,279.045021434,274.089625912,255.048523902,315.069653269999]
["BTM74945",null,null,"GXFBFTIEQQCNRZ-UHFFFAOYSA-N","InChI=1S/C13H18O/c1-10(2)13(4,14)11(3)12-8-6-5-7-9-12/h5-9,11,14H,1H2,2-4H3","CC(C(C(=C)C)(O)C)c1ccccc1","BTMR1091;BTMR0071;BTMR1075","Allylic hydroxylation;Hydroxylation of penultimate aliphatic tertiary carbon","CYP1A2;CYP2C9;CYP2B6;CYP3A4",128855,"(1,2,3-trimethylbut-3-enyl)benzene","85895-82-5","ZFZCDJRTJOBZBK-UHFFFAOYSA-N","GXFBFTIEQQCNRZ-UHFFFAOYSA-N","InChI=1S/C13H18O/c1-10(2)13(4,14)11(3)12-8-6-5-7-9-12/h5-9,11,14H,1H2,2-4H3","CC(C(C(=C)C)(O)C)c1ccccc1","GXFBFTIEQQCNRZ-UHFFFAOYSA-N","InChI=1S/C13H18O/c1-10(2)13(4,14)11(3)12-8-6-5-7-9-12/h5-9,11,14H,1H2,2-4H3","CC(C(C(=C)C)(O)C)c1ccccc1","C13H18O1",2.341,0,190.135765196,191.143041648,213.124986276,208.169590754,189.128488744,249.149618111999]
["BTM74966",null,null,"GXGJCQKYFGCNLT-UHFFFAOYSA-N","InChI=1S/C22H23ClN2O3/c1-2-28-22(27)25-10-7-14(8-11-25)20-17-6-5-16(23)13-18(17)19(26)12-15-4-3-9-24-21(15)20/h3-6,9,13,19,26H,2,7-8,10-12H2,1H3","CCOC(=O)N1CCC(=C2c3ncccc3CC(c3c2ccc(c3)Cl)O)CC1","BTMR0071","Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4",119538,"Loratadine","79794-75-5","JCCNYMKQOSZNPW-UHFFFAOYSA-N","GXGJCQKYFGCNLT-UHFFFAOYSA-N","InChI=1S/C22H23ClN2O3/c1-2-28-22(27)25-10-7-14(8-11-25)20-17-6-5-16(23)13-18(17)19(26)12-15-4-3-9-24-21(15)20/h3-6,9,13,19,26H,2,7-8,10-12H2,1H3","CCOC(=O)N1CCC(=C2c3ncccc3CC(c3c2ccc(c3)Cl)O)CC1","GXGJCQKYFGCNLT-UHFFFAOYSA-N","InChI=1S/C22H23ClN2O3/c1-2-28-22(27)25-10-7-14(8-11-25)20-17-6-5-16(23)13-18(17)19(26)12-15-4-3-9-24-21(15)20/h3-6,9,13,19,26H,2,7-8,10-12H2,1H3","CCOC(=O)N1CCC(=C2c3ncccc3CC(c3c2ccc(c3)Cl)O)CC1","C22H23Cl1N2O3",2.842,0,398.139720326,399.146996778,421.128941406,416.173545884,397.132443874,457.153573241999]
["BTM75299",null,null,"GXZIQDDHFCSMML-UHFFFAOYSA-N","InChI=1S/C17H24N2O3/c20-14-7-5-6-13(12-14)18-17(21)22-16-9-2-1-8-15(16)19-10-3-4-11-19/h5-7,12,15-16,20H,1-4,8-11H2,(H,18,21)","Oc1cccc(c1)N=C(OC1CCCCC1N1CCCC1)O","BTMR0052;BTMR1132;BTMR1131","O-Dealkylation;O-Aryl dealkylation not adjacent to substituted carbon;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",3659,"PENTACAINE","104485-01-0","HVYGHQWGUABUST-UHFFFAOYSA-N","GXZIQDDHFCSMML-UHFFFAOYSA-N","InChI=1S/C17H24N2O3/c20-14-7-5-6-13(12-14)18-17(21)22-16-9-2-1-8-15(16)19-10-3-4-11-19/h5-7,12,15-16,20H,1-4,8-11H2,(H,18,21)","Oc1cccc(c1)N=C(OC1CCCCC1N1CCCC1)O","GXZIQDDHFCSMML-UHFFFAOYSA-N","InChI=1S/C17H24N2O3/c20-14-7-5-6-13(12-14)18-17(21)22-16-9-2-1-8-15(16)19-10-3-4-11-19/h5-7,12,15-16,20H,1-4,8-11H2,(H,18,21)","Oc1cccc(c1)N=C(OC1CCCCC1N1CCCC1)O","C17H24N2O3",2.998,0,304.178692648,305.1859691,327.167913728,322.212518206,303.171416196,363.192545563999]
["BTM75634",null,null,"GYQFFVDFDMRCCV-UHFFFAOYSA-N","InChI=1S/C10H17N3/c1-3-13(2)9-8-12-10-6-4-5-7-11-10/h4-7H,3,8-9H2,1-2H3,(H,11,12)","CCN(CCNc1ccccn1)C","BTMR1145;BTMR1142","N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2E1",56128,"N-[(4-bromophenyl)methyl]-N'-ethyl-N'-methyl-N-2-pyridylethylenediamine maleate","33855-47-9","CVDWZZYMAPXHMF-UHFFFAOYSA-N","GYQFFVDFDMRCCV-UHFFFAOYSA-N","InChI=1S/C10H17N3/c1-3-13(2)9-8-12-10-6-4-5-7-11-10/h4-7H,3,8-9H2,1-2H3,(H,11,12)","CCN(CCNc1ccccn1)C","GYQFFVDFDMRCCV-UHFFFAOYSA-N","InChI=1S/C10H17N3/c1-3-13(2)9-8-12-10-6-4-5-7-11-10/h4-7H,3,8-9H2,1-2H3,(H,11,12)","CCN(CCNc1ccccn1)C","C10H17N3",1.42,0,179.142247574,180.149524026,202.131468654,197.176073132,178.134971122,238.156100489999]
["BTM75964",null,null,"GZHBEPXXDRKNEM-UHFFFAOYSA-N","InChI=1S/C5H6Cl2N2O3/c1-5(2-10)3(11)8(6)4(12)9(5)7/h10H,2H2,1H3","CC1(CO)N(Cl)C(=O)N(C1=O)Cl","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2B6;CYP2C8;CYP2C9;CYP3A4",8927,"1,3-Dichloro-5,5-dimethylhydantoin","118-52-5","KEQGZUUPPQEDPF-UHFFFAOYSA-N","GZHBEPXXDRKNEM-UHFFFAOYSA-N","InChI=1S/C5H6Cl2N2O3/c1-5(2-10)3(11)8(6)4(12)9(5)7/h10H,2H2,1H3","CC1(CO)N(Cl)C(=O)N(C1=O)Cl","GZHBEPXXDRKNEM-UHFFFAOYSA-N","InChI=1S/C5H6Cl2N2O3/c1-5(2-10)3(11)8(6)4(12)9(5)7/h10H,2H2,1H3","CC1(CO)N(Cl)C(=O)N(C1=O)Cl","C5H6Cl2N2O3",-0.013,0,211.975547492,212.982823944,234.964768572,230.00937305,210.96827104,270.989400408]
["BTM76295",null,null,"GZXPWZSKCWDQRO-UHFFFAOYSA-N","InChI=1S/C16H14Cl4O/c1-2-3-4-9-5-6-10(13(21)7-9)11-8-12(17)15(19)16(20)14(11)18/h5-8,21H,2-4H2,1H3","CCCCc1ccc(c(c1)O)c1cc(Cl)c(c(c1Cl)Cl)Cl","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",130966,"4'-n-butyl-2 , 3 , 4 , 5-tetrachlorobiphenyl","88966-70-5","FPVXNYKFPZNACZ-UHFFFAOYSA-N","GZXPWZSKCWDQRO-UHFFFAOYSA-N","InChI=1S/C16H14Cl4O/c1-2-3-4-9-5-6-10(13(21)7-9)11-8-12(17)15(19)16(20)14(11)18/h5-8,21H,2-4H2,1H3","CCCCc1ccc(c(c1)O)c1cc(Cl)c(c(c1Cl)Cl)Cl","GZXPWZSKCWDQRO-UHFFFAOYSA-N","InChI=1S/C16H14Cl4O/c1-2-3-4-9-5-6-10(13(21)7-9)11-8-12(17)15(19)16(20)14(11)18/h5-8,21H,2-4H2,1H3","CCCCc1ccc(c(c1)O)c1cc(Cl)c(c(c1Cl)Cl)Cl","C16H14Cl4O1",8.083,0,361.979875908,362.98715236,384.969096988,380.013701466,360.972599456,420.993728823999]
["BTM76627",null,null,"HARCOTOGXMRBCT-UHFFFAOYSA-N","InChI=1S/C12H19NO/c1-12(2,3)10-5-4-9(6-7-13)8-11(10)14/h4,10-11,14H,5-6,8H2,1-3H3","OC1CC(=CCC1C(C)(C)C)CC#N","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2C19",100423,"4-(isobutyl)-1-cyclohexene-1-acetonitrile","67674-39-9","VULUGUUMOZAEKH-UHFFFAOYSA-N","HARCOTOGXMRBCT-UHFFFAOYSA-N","InChI=1S/C12H19NO/c1-12(2,3)10-5-4-9(6-7-13)8-11(10)14/h4,10-11,14H,5-6,8H2,1-3H3","OC1CC(=CCC1C(C)(C)C)CC#N","HARCOTOGXMRBCT-UHFFFAOYSA-N","InChI=1S/C12H19NO/c1-12(2,3)10-5-4-9(6-7-13)8-11(10)14/h4,10-11,14H,5-6,8H2,1-3H3","OC1CC(=CCC1C(C)(C)C)CC#N","C12H19N1O1",1.956,0,193.146664238,194.15394069,216.135885318,211.180489796,192.139387786,252.160517154]
["BTM76956","2,3-dibromocyclohexan-1-ol",null,"HBJQXJQYFXUJTJ-UHFFFAOYSA-N","InChI=1S/C6H10Br2O/c7-4-2-1-3-5(9)6(4)8/h4-6,9H,1-3H2","BrC1C(O)CCCC1Br","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4","78486;114243","1,2-dibromocyclohexane;trans-1,2-dibromocyclohexane","5401-62-7;7429-37-0","CZNHKZKWKJNOTE-UHFFFAOYSA-N","HBJQXJQYFXUJTJ-UHFFFAOYSA-N","InChI=1S/C6H10Br2O/c7-4-2-1-3-5(9)6(4)8/h4-6,9H,1-3H2","BrC1C(O)CCCC1Br","HBJQXJQYFXUJTJ-UHFFFAOYSA-N","InChI=1S/C6H10Br2O/c7-4-2-1-3-5(9)6(4)8/h4-6,9H,1-3H2","BrC1C(O)CCCC1Br","C6H10Br2O1",2.356,0,255.90984074,256.917117192,278.89906182,273.943666298,254.902564288,314.923693655999]
["BTM77291",null,null,"HCCGNKLIKQISNJ-UHFFFAOYSA-N","InChI=1S/C20H18O3/c1-23-17-13-11-16(12-14-17)20(22,15-7-3-2-4-8-15)18-9-5-6-10-19(18)21/h2-14,21-22H,1H3","COc1ccc(cc1)C(c1ccccc1O)(c1ccccc1)O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2D6",125698,"(4-Methoxyphenyl) diphenylmethanol","847-83-6","WCRRRAKYYPJJMP-UHFFFAOYSA-N","HCCGNKLIKQISNJ-UHFFFAOYSA-N","InChI=1S/C20H18O3/c1-23-17-13-11-16(12-14-17)20(22,15-7-3-2-4-8-15)18-9-5-6-10-19(18)21/h2-14,21-22H,1H3","COc1ccc(cc1)C(c1ccccc1O)(c1ccccc1)O","HCCGNKLIKQISNJ-UHFFFAOYSA-N","InChI=1S/C20H18O3/c1-23-17-13-11-16(12-14-17)20(22,15-7-3-2-4-8-15)18-9-5-6-10-19(18)21/h2-14,21-22H,1H3","COc1ccc(cc1)C(c1ccccc1O)(c1ccccc1)O","C20H18O3",4.691,0,306.125594436,307.132870888,329.114815516,324.159419994,305.118317984,365.139447352]
["BTM77619",null,null,"HCTKDTVCVOELOX-UHFFFAOYSA-N","InChI=1S/C16H16N2O/c1-9-6-17-15-12(11(9)3)4-5-13-14(8-19)10(2)7-18-16(13)15/h4-7,19H,8H2,1-3H3","OCc1c(C)cnc2c1ccc1c2ncc(c1C)C","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",27211,"1,10-Phenanthroline, 3,4,7,8-tetramethyl-","1660-93-1","NPAXPTHCUCUHPT-UHFFFAOYSA-N","HCTKDTVCVOELOX-UHFFFAOYSA-N","InChI=1S/C16H16N2O/c1-9-6-17-15-12(11(9)3)4-5-13-14(8-19)10(2)7-18-16(13)15/h4-7,19H,8H2,1-3H3","OCc1c(C)cnc2c1ccc1c2ncc(c1C)C","HCTKDTVCVOELOX-UHFFFAOYSA-N","InChI=1S/C16H16N2O/c1-9-6-17-15-12(11(9)3)4-5-13-14(8-19)10(2)7-18-16(13)15/h4-7,19H,8H2,1-3H3","OCc1c(C)cnc2c1ccc1c2ncc(c1C)C","C16H16N2O1",2.306,0,252.126263152,253.133539604,275.115484232,270.16008871,251.1189867,311.140116067999]
["BTM77953",null,null,"HDLHLYQFQBDCBT-UHFFFAOYSA-N","InChI=1S/C20H26N2O3/c1-3-11-8-12-9-15-17(11)22(19(12)24)7-6-20(15)18(23)14-10-13(25-2)4-5-16(14)21-20/h4-5,10-12,15,17,19,21,24H,3,6-9H2,1-2H3","CCC1CC2CC3C1N(C2O)CCC13Nc2c(C1=O)cc(cc2)OC","BTMR1070;BTMR1081","Hydroxylation of heteroalicyclic secondary carbon;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2C19",69427,"Voaluteine, 18-de(methoxycarbonyl)-","468-11-1","DQOMBBVESFBJLX-UHFFFAOYSA-N","HDLHLYQFQBDCBT-UHFFFAOYSA-N","InChI=1S/C20H26N2O3/c1-3-11-8-12-9-15-17(11)22(19(12)24)7-6-20(15)18(23)14-10-13(25-2)4-5-16(14)21-20/h4-5,10-12,15,17,19,21,24H,3,6-9H2,1-2H3","CCC1CC2CC3C1N(C2O)CCC13Nc2c(C1=O)cc(cc2)OC","HDLHLYQFQBDCBT-UHFFFAOYSA-N","InChI=1S/C20H26N2O3/c1-3-11-8-12-9-15-17(11)22(19(12)24)7-6-20(15)18(23)14-10-13(25-2)4-5-16(14)21-20/h4-5,10-12,15,17,19,21,24H,3,6-9H2,1-2H3","CCC1CC2CC3C1N(C2O)CCC13Nc2c(C1=O)cc(cc2)OC","C20H26N2O3",2.62799999999999,0,342.194342712,343.201619164,365.183563792,360.22816827,341.18706626,401.208195627999]
["BTM78285",null,null,"HEDZFTYIBGCQPS-CKGXMVFYSA-N","InChI=1S/C36H25N7O11S3/c37-20-7-6-19-14-34(57(52,53)54)35(36(45)24(19)15-20)43-42-31-13-12-30(26-17-32(44)33(18-27(26)31)56(49,50)51)41-40-29-11-10-28(39-38-21-4-2-1-3-5-21)23-9-8-22(16-25(23)29)55(46,47)48/h1-18,35,44H,37H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-38+,41-40+,43-42?","Nc1ccc2c(c1)C(=O)C(C(=C2)S(=O)(=O)O)N=Nc1ccc(c2c1cc(c(c2)O)S(=O)(=O)O)/N=N/c1ccc(c2c1cc(cc2)S(=O)(=O)O)/N=N/c1ccccc1","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP3A4",1545,"Trisodium 8-[(7-amino-1-hydroxy-3-sulphonato-2-naphthyl)azo]-5-[[4-(phenylazo)-7-sulphonatonaphthyl]azo]naphthalene-2-sulphonate","10134-33-5","VHPFAMUQDQOSRU-UHFFFAOYSA-N","HEDZFTYIBGCQPS-CKGXMVFYSA-N","InChI=1S/C36H25N7O11S3/c37-20-7-6-19-14-34(57(52,53)54)35(36(45)24(19)15-20)43-42-31-13-12-30(26-17-32(44)33(18-27(26)31)56(49,50)51)41-40-29-11-10-28(39-38-21-4-2-1-3-5-21)23-9-8-22(16-25(23)29)55(46,47)48/h1-18,35,44H,37H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-38+,41-40+,43-42?","Nc1ccc2c(c1)C(=O)C(C(=C2)S(=O)(=O)O)N=Nc1ccc(c2c1cc(c(c2)O)S(=O)(=O)O)/N=N/c1ccc(c2c1cc(cc2)S(=O)(=O)O)/N=N/c1ccccc1","HEDZFTYIBGCQPS-UHFFFAOYSA-N","InChI=1S/C36H25N7O11S3/c37-20-7-6-19-14-34(57(52,53)54)35(36(45)24(19)15-20)43-42-31-13-12-30(26-17-32(44)33(18-27(26)31)56(49,50)51)41-40-29-11-10-28(39-38-21-4-2-1-3-5-21)23-9-8-22(16-25(23)29)55(46,47)48/h1-18,35,44H,37H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)","Nc1ccc2c(c1)C(=O)C(C(=C2)S(=O)(=O)O)N=Nc1ccc(c2c1cc(c(c2)O)S(=O)(=O)O)N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1ccccc1","C36H25N7O11S3",6.329,0,827.07741688,828.084693332,850.06663796,845.111242438,826.070140428,886.091269796]
["BTM78613",null,null,"HEVYOJSYVNGUKF-UHFFFAOYSA-N","InChI=1S/C9H12ClNO4/c10-8-1-2-11(5-7(8)6-13)9(14)15-4-3-12/h6,12H,1-5H2","OCCOC(=O)N1CCC(=C(C1)C=O)Cl","BTMR1061","Hydroxylation of terminal methyl","CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",141910,"Ethyl 4-chloro-3-formyl-5,6-dihydro-2H-pyridine-1-carboxylate","96507-72-1","BMUCDCSKVFZPSS-UHFFFAOYSA-N","HEVYOJSYVNGUKF-UHFFFAOYSA-N","InChI=1S/C9H12ClNO4/c10-8-1-2-11(5-7(8)6-13)9(14)15-4-3-12/h6,12H,1-5H2","OCCOC(=O)N1CCC(=C(C1)C=O)Cl","HEVYOJSYVNGUKF-UHFFFAOYSA-N","InChI=1S/C9H12ClNO4/c10-8-1-2-11(5-7(8)6-13)9(14)15-4-3-12/h6,12H,1-5H2","OCCOC(=O)N1CCC(=C(C1)C=O)Cl","C9H12Cl1N1O4",-0.57,0,233.045485584,234.052762036,256.034706664,251.079311142,232.038209132,292.059338499999]
["BTM78944",null,null,"HFNIPJHWKCVMSZ-UHFFFAOYSA-N","InChI=1S/C19H29ClO4/c1-3-17(21)9-7-5-4-6-8-12-23-19(22)14-24-18-11-10-16(20)13-15(18)2/h10-11,13,17,21H,3-9,12,14H2,1-2H3","CCC(CCCCCCCOC(=O)COc1ccc(cc1C)Cl)O","BTMR1072","Hydroxylation of antepenultimate aliphatic secondary carbon","CYP1A2",100951,"Decyl (4-chloro-2-methylphenoxy)acetate","67829-81-6","CFONOMUMGULYJB-UHFFFAOYSA-N","HFNIPJHWKCVMSZ-UHFFFAOYSA-N","InChI=1S/C19H29ClO4/c1-3-17(21)9-7-5-4-6-8-12-23-19(22)14-24-18-11-10-16(20)13-15(18)2/h10-11,13,17,21H,3-9,12,14H2,1-2H3","CCC(CCCCCCCOC(=O)COc1ccc(cc1C)Cl)O","HFNIPJHWKCVMSZ-UHFFFAOYSA-N","InChI=1S/C19H29ClO4/c1-3-17(21)9-7-5-4-6-8-12-23-19(22)14-24-18-11-10-16(20)13-15(18)2/h10-11,13,17,21H,3-9,12,14H2,1-2H3","CCC(CCCCCCCOC(=O)COc1ccc(cc1C)Cl)O","C19H29Cl1O4",5.167,0,356.175437118,357.18271357,379.164658198,374.209262676,355.168160666,415.189290034]
["BTM78965",null,null,"HFODAOULZQILSS-UHFFFAOYSA-N","InChI=1S/C8H9O6P/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,4-5,10H,3H2,(H2,11,12,13)","O=CCc1ccc(c(c1)O)OP(=O)(O)O","BTMR1140","N-Dealkylation of acyclic secondary amine","CYP2C19;CYP2D6;CYP3A4",3179,"N-methyldopamine 4-O-phosphate","103878-96-2","WHEGQKBWPSOMHG-UHFFFAOYSA-N","HFODAOULZQILSS-UHFFFAOYSA-N","InChI=1S/C8H9O6P/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,4-5,10H,3H2,(H2,11,12,13)","O=CCc1ccc(c(c1)O)OP(=O)(O)O","HFODAOULZQILSS-UHFFFAOYSA-N","InChI=1S/C8H9O6P/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,4-5,10H,3H2,(H2,11,12,13)","O=CCc1ccc(c(c1)O)OP(=O)(O)O","C8H9O6P1",-0.644,0,232.013674498,233.02095095,255.002895578,250.047500056,231.006398046,291.027527414]
["BTM79296",null,null,"HGEVHWKPENNJAN-UHFFFAOYSA-N","InChI=1S/C39H47N13O4S2/c1-25-2-9-31-32(22-25)57-36(43-31)26-3-5-28(6-4-26)47-48-34-33(58(54,55)56)24-27-23-29(7-8-30(27)35(34)53)42-37-44-38(51-18-14-49(12-10-40)15-19-51)46-39(45-37)52-20-16-50(13-11-41)17-21-52/h2-9,22-24,34-35,53H,10-21,40-41H2,1H3,(H,54,55,56)(H,42,44,45,46)","NCCN1CCN(CC1)c1nc(Nc2ccc3c(c2)C=C(C(C3O)N=Nc2ccc(cc2)c2nc3c(s2)cc(cc3)C)S(=O)(=O)O)nc(n1)N1CCN(CC1)CCN","BTMR1171","Reduction of ketone to alcohol","CYP2C9",127651,"7-[[4,6-bis[4-(2-aminoethyl)-1-piperazinyl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methylbenzothiazol-2-yl)phenyl]azo]naphthalene-2-sulphonic acid hydrochloride","85305-17-5","TXRMIZZUJCRLJK-UHFFFAOYSA-N","HGEVHWKPENNJAN-UHFFFAOYSA-N","InChI=1S/C39H47N13O4S2/c1-25-2-9-31-32(22-25)57-36(43-31)26-3-5-28(6-4-26)47-48-34-33(58(54,55)56)24-27-23-29(7-8-30(27)35(34)53)42-37-44-38(51-18-14-49(12-10-40)15-19-51)46-39(45-37)52-20-16-50(13-11-41)17-21-52/h2-9,22-24,34-35,53H,10-21,40-41H2,1H3,(H,54,55,56)(H,42,44,45,46)","NCCN1CCN(CC1)c1nc(Nc2ccc3c(c2)C=C(C(C3O)N=Nc2ccc(cc2)c2nc3c(s2)cc(cc3)C)S(=O)(=O)O)nc(n1)N1CCN(CC1)CCN","HGEVHWKPENNJAN-UHFFFAOYSA-N","InChI=1S/C39H47N13O4S2/c1-25-2-9-31-32(22-25)57-36(43-31)26-3-5-28(6-4-26)47-48-34-33(58(54,55)56)24-27-23-29(7-8-30(27)35(34)53)42-37-44-38(51-18-14-49(12-10-40)15-19-51)46-39(45-37)52-20-16-50(13-11-41)17-21-52/h2-9,22-24,34-35,53H,10-21,40-41H2,1H3,(H,54,55,56)(H,42,44,45,46)","NCCN1CCN(CC1)c1nc(Nc2ccc3c(c2)C=C(C(C3O)N=Nc2ccc(cc2)c2nc3c(s2)cc(cc3)C)S(=O)(=O)O)nc(n1)N1CCN(CC1)CCN","C39H47N13O4S2",2.47,0,825.331538574,826.338815026,848.320759654,843.365364132,824.324262122,884.34539149]
["BTM79629","(8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate","4438-22-6","HGWPFSBHDACWNL-UHFFFAOYSA-N","InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3","OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2(=O)C","BTMR1099;BTMR1100","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine","CYP2C19;CYP2D6;CYP3A4","52005;1093;73062;15150;73061;1092","Hyoscyamine hydrobromide;Hyoscyamine;Atropine;D-Hyoscyamine","306-03-6;101-31-5;51-55-8;13269-35-7","RKUNBYITZUJHSG-UHFFFAOYSA-N","HGWPFSBHDACWNL-UHFFFAOYSA-N","InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3","OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2(=O)C","HGWPFSBHDACWNL-UHFFFAOYSA-N","InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3","OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2(=O)C","C17H23N1O4",1.06999999999999,0,305.162708226,306.169984678,328.151929306,323.196533784,304.155431774,364.176561142]
["BTM79956","5-butyl-5-hydroxy-1,3-diazinane-2,4,6-trione",null,"HHPBGHMHWDRESV-UHFFFAOYSA-N","InChI=1S/C8H12N2O4/c1-2-3-4-8(14)5(11)9-7(13)10-6(8)12/h14H,2-4H2,1H3,(H2,9,10,11,12,13)","CCCCC1(O)C(=NC(=O)N=C1O)O","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP3A4",33399,"5-butyl-1H,3H,5H-pyrimidine-2,4,6-trione","1953-33-9","HTKIZIQFMHVTRJ-UHFFFAOYSA-N","HHPBGHMHWDRESV-UHFFFAOYSA-N","InChI=1S/C8H12N2O4/c1-2-3-4-8(14)5(11)9-7(13)10-6(8)12/h14H,2-4H2,1H3,(H2,9,10,11,12,13)","CCCCC1(O)C(=NC(=O)N=C1O)O","HHPBGHMHWDRESV-UHFFFAOYSA-N","InChI=1S/C8H12N2O4/c1-2-3-4-8(14)5(11)9-7(13)10-6(8)12/h14H,2-4H2,1H3,(H2,9,10,11,12,13)","CCCCC1(O)C(=NC(=O)N=C1O)O","C8H12N2O4",1.238,0,200.079706884,201.086983336,223.068927964,218.113532442,199.072430432,259.0935598]
["BTM80293",null,null,"HIHSEMSQLDQEPJ-UHFFFAOYSA-N","InChI=1S/C8H6Br4O/c9-2-1-3-4(10)5(11)6(12)8-7(3)13-8/h7-8H,1-2H2","BrCCC1=C(Br)C(=C(C2C1O2)Br)Br","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2E1;CYP3A4",113025,"Tribromo(2-bromoethyl)benzene","73056-39-0","MEKQOTKEKRIAOX-UHFFFAOYSA-N","HIHSEMSQLDQEPJ-UHFFFAOYSA-N","InChI=1S/C8H6Br4O/c9-2-1-3-4(10)5(11)6(12)8-7(3)13-8/h7-8H,1-2H2","BrCCC1=C(Br)C(=C(C2C1O2)Br)Br","HIHSEMSQLDQEPJ-UHFFFAOYSA-N","InChI=1S/C8H6Br4O/c9-2-1-3-4(10)5(11)6(12)8-7(3)13-8/h7-8H,1-2H2","BrCCC1=C(Br)C(=C(C2C1O2)Br)Br","C8H6Br4O1",3.39099999999999,0,433.715216412,434.722492864,456.704437492,451.74904197,432.70793996,492.729069328]
["BTM80625",null,null,"HIYLYMVUUKFCNQ-UHFFFAOYSA-N","InChI=1S/C31H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-31(35)33-26-20-25-32-30(24-27-34)28-29-21-17-16-18-22-29/h2,16-18,21-22,30,32,34H,1,3-15,19-20,23-28H2,(H,33,35)","C=CCCCCCCCCCCCCCCCC(=NCCCNC(Cc1ccccc1)CCO)O","BTMR1190","Terminal desaturation","CYP3A4",138755,"Benzyl(2-hydroxyethyl)methyl[3-[(1-oxooctadecyl)amino]propyl]ammonium chloride","94108-36-8","PBLWCPGRXXHTIB-UHFFFAOYSA-N","HIYLYMVUUKFCNQ-UHFFFAOYSA-N","InChI=1S/C31H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-31(35)33-26-20-25-32-30(24-27-34)28-29-21-17-16-18-22-29/h2,16-18,21-22,30,32,34H,1,3-15,19-20,23-28H2,(H,33,35)","C=CCCCCCCCCCCCCCCCC(=NCCCNC(Cc1ccccc1)CCO)O","HIYLYMVUUKFCNQ-UHFFFAOYSA-N","InChI=1S/C31H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-31(35)33-26-20-25-32-30(24-27-34)28-29-21-17-16-18-22-29/h2,16-18,21-22,30,32,34H,1,3-15,19-20,23-28H2,(H,33,35)","C=CCCCCCCCCCCCCCCCC(=NCCCNC(Cc1ccccc1)CCO)O","C31H54N2O2",10.076,0,486.418528988,487.42580544,509.407750068,504.452354546,485.411252536,545.432381904]
["BTM80954",null,null,"HJPGTRFVIQFNAZ-UHFFFAOYSA-N","InChI=1S/C26H38O6S/c1-23(2,3)22(31)33-13-20(30)26(32)9-8-16-15-7-6-14-10-17(27)18(28)11-24(14,4)21(15)19(29)12-25(16,26)5/h10,15-16,18-19,21,28-29,32H,6-9,11-13H2,1-5H3","OC1CC2(C)C(C3C1C1(C)CC(O)C(=O)C=C1CC3)CCC2(O)C(=O)CSC(=O)C(C)(C)C","BTMR0398","2-Hydroxylation of sterol","CYP3A4",80977,"S-[11ß,17-dihydroxypregn-4-ene-3,20-dione] 21-(thiopivalate)","55560-96-8","BISFDZNIUZIKJD-UHFFFAOYSA-N","HJPGTRFVIQFNAZ-UHFFFAOYSA-N","InChI=1S/C26H38O6S/c1-23(2,3)22(31)33-13-20(30)26(32)9-8-16-15-7-6-14-10-17(27)18(28)11-24(14,4)21(15)19(29)12-25(16,26)5/h10,15-16,18-19,21,28-29,32H,6-9,11-13H2,1-5H3","OC1CC2(C)C(C3C1C1(C)CC(O)C(=O)C=C1CC3)CCC2(O)C(=O)CSC(=O)C(C)(C)C","HJPGTRFVIQFNAZ-UHFFFAOYSA-N","InChI=1S/C26H38O6S/c1-23(2,3)22(31)33-13-20(30)26(32)9-8-16-15-7-6-14-10-17(27)18(28)11-24(14,4)21(15)19(29)12-25(16,26)5/h10,15-16,18-19,21,28-29,32H,6-9,11-13H2,1-5H3","OC1CC2(C)C(C3C1C1(C)CC(O)C(=O)C=C1CC3)CCC2(O)C(=O)CSC(=O)C(C)(C)C","C26H38O6S1",1.471,0,478.238909666,479.246186118,501.228130746,496.272735224,477.231633214,537.252762582]
["BTM81286",null,null,"HKHWAOHEIILKNQ-UHFFFAOYSA-N","InChI=1S/C20H18O9/c1-25-17(21)11-5-3-4-6-12(11)18(22)27-9-10-28-19(23)13-7-8-14-16(29-14)15(13)20(24)26-2/h3-8,14,16H,9-10H2,1-2H3","COC(=O)C1=C(C=CC2C1O2)C(=O)OCCOC(=O)c1ccccc1C(=O)OC","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP3A4",35295,"1,2-ethanediyl dimethyl phthalate","2055-00-7","VMTRIKRTABFUOS-UHFFFAOYSA-N","HKHWAOHEIILKNQ-UHFFFAOYSA-N","InChI=1S/C20H18O9/c1-25-17(21)11-5-3-4-6-12(11)18(22)27-9-10-28-19(23)13-7-8-14-16(29-14)15(13)20(24)26-2/h3-8,14,16H,9-10H2,1-2H3","COC(=O)C1=C(C=CC2C1O2)C(=O)OCCOC(=O)c1ccccc1C(=O)OC","HKHWAOHEIILKNQ-UHFFFAOYSA-N","InChI=1S/C20H18O9/c1-25-17(21)11-5-3-4-6-12(11)18(22)27-9-10-28-19(23)13-7-8-14-16(29-14)15(13)20(24)26-2/h3-8,14,16H,9-10H2,1-2H3","COC(=O)C1=C(C=CC2C1O2)C(=O)OCCOC(=O)c1ccccc1C(=O)OC","C20H18O9",1.777,0,402.095082156,403.102358608,425.084303236,420.128907714,401.087805704,461.108935072]
["BTM81614",null,null,"HKZZPMPWYLGOHQ-ZFTXWBFGSA-N","InChI=1S/C48H73NO14/c1-23(2)41-25(4)14-15-47(63-41)21-32-18-31(62-47)13-12-24(3)42(60-38-20-35(54-11)44(29(8)57-38)61-37-19-34(53-10)39(49-9)28(7)56-37)27(6)43-36(59-43)17-30-22-55-45-40(50)26(5)16-33(46(51)58-32)48(30,45)52/h12,14-17,23,25,27-29,31-45,49-50,52H,13,18-22H2,1-11H3/b24-12+,30-17+","COC1CC(OC(C1OC1CC(OC)C(C(O1)C)NC)C)OC1/C(=C/CC2CC(OC(=O)C3C4(/C(=C/C5C(C1C)O5)/COC4C(C(=C3)C)O)O)CC1(O2)C=CC(C(O1)C(C)C)C)/C","BTMR0110","Epoxidation of alkene","CYP3A4",10780,"Emamectin B1b","121424-52-0","DXIOOXFZLKCVHK-UHFFFAOYSA-N","HKZZPMPWYLGOHQ-UHFFFAOYSA-N","InChI=1S/C48H73NO14/c1-23(2)41-25(4)14-15-47(63-41)21-32-18-31(62-47)13-12-24(3)42(60-38-20-35(54-11)44(29(8)57-38)61-37-19-34(53-10)39(49-9)28(7)56-37)27(6)43-36(59-43)17-30-22-55-45-40(50)26(5)16-33(46(51)58-32)48(30,45)52/h12,14-17,23,25,27-29,31-45,49-50,52H,13,18-22H2,1-11H3","COC1CC(OC(C1OC1CC(OC)C(C(O1)C)NC)C)OC1C(=CCC2CC(OC(=O)C3C4(C(=CC5C(C1C)O5)COC4C(C(=C3)C)O)O)CC1(O2)C=CC(C(O1)C(C)C)C)C","HKZZPMPWYLGOHQ-UHFFFAOYSA-N","InChI=1S/C48H73NO14/c1-23(2)41-25(4)14-15-47(63-41)21-32-18-31(62-47)13-12-24(3)42(60-38-20-35(54-11)44(29(8)57-38)61-37-19-34(53-10)39(49-9)28(7)56-37)27(6)43-36(59-43)17-30-22-55-45-40(50)26(5)16-33(46(51)58-32)48(30,45)52/h12,14-17,23,25,27-29,31-45,49-50,52H,13,18-22H2,1-11H3","COC1CC(OC(C1OC1CC(OC)C(C(O1)C)NC)C)OC1C(=CCC2CC(OC(=O)C3C4(C(=CC5C(C1C)O5)COC4C(C(=C3)C)O)O)CC1(O2)C=CC(C(O1)C(C)C)C)C","C48H73N1O14",1.493,0,887.503106026,888.510382478,910.492327106,905.536931584,886.495829574,946.516958942]
["BTM81944",null,null,"HLRGHLXSDSDNHV-UHFFFAOYSA-N","InChI=1S/C30H26O5S2/c1-30(2,37(34,35)27-18-8-21(20-31)9-19-27)29(33)24-12-16-26(17-13-24)36-25-14-10-23(11-15-25)28(32)22-6-4-3-5-7-22/h3-19,31H,20H2,1-2H3","OCc1ccc(cc1)S(=O)(=O)C(C(=O)c1ccc(cc1)Sc1ccc(cc1)C(=O)c1ccccc1)(C)C","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",47193,"1-Propanone, 1-[4-[(4-benzoylphenyl)thio]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonyl]-","272460-97-6","JZKPKNSYAHAKJY-UHFFFAOYSA-N","HLRGHLXSDSDNHV-UHFFFAOYSA-N","InChI=1S/C30H26O5S2/c1-30(2,37(34,35)27-18-8-21(20-31)9-19-27)29(33)24-12-16-26(17-13-24)36-25-14-10-23(11-15-25)28(32)22-6-4-3-5-7-22/h3-19,31H,20H2,1-2H3","OCc1ccc(cc1)S(=O)(=O)C(C(=O)c1ccc(cc1)Sc1ccc(cc1)C(=O)c1ccccc1)(C)C","HLRGHLXSDSDNHV-UHFFFAOYSA-N","InChI=1S/C30H26O5S2/c1-30(2,37(34,35)27-18-8-21(20-31)9-19-27)29(33)24-12-16-26(17-13-24)36-25-14-10-23(11-15-25)28(32)22-6-4-3-5-7-22/h3-19,31H,20H2,1-2H3","OCc1ccc(cc1)S(=O)(=O)C(C(=O)c1ccc(cc1)Sc1ccc(cc1)C(=O)c1ccccc1)(C)C","C30H26O5S2",6.071,0,530.122165392,531.129441844,553.111386472,548.15599095,529.11488894,589.136018308]
["BTM82278",null,null,"HMKDBPKMFKVOBN-OCOZRVBESA-N","InChI=1S/C23H19N3O10S3/c1-12-5-7-14(37(28,29)26-16-3-2-4-19-23(16)36-19)10-17(12)24-25-22-18(27)8-6-13-9-15(38(30,31)32)11-20(21(13)22)39(33,34)35/h2-11,19,22-23,26H,1H3,(H,30,31,32)(H,33,34,35)/b25-24+","Cc1ccc(cc1/N=N/C1C(=O)C=Cc2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)NC1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP2C9;CYP2C19;CYP3A4",127890,"Disodium 8-[[5-anilinosulphonyl-2-methylphenyl]azo]-7-hydroxynaphthalene-1,3-disulphonate","85409-51-4","WFILMWMTSXOYHK-UHFFFAOYSA-N","MJLQRHXKQLMDLT-WCUYERGVSA-N","InChI=1S/C23H19N3O10S3/c1-12-5-7-14(37(28,29)26-16-3-2-4-19-23(16)36-19)10-17(12)24-25-22-18(27)8-6-13-9-15(38(30,31)32)11-20(21(13)22)39(33,34)35/h2,4-11,19,22-23H,3H2,1H3,(H,30,31,32)(H,33,34,35)/b25-24+,26-16+","Cc1ccc(cc1/N=N/C1C(=O)C=Cc2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)/N=C/1\\CC=CC2C1O2","MJLQRHXKQLMDLT-UHFFFAOYSA-N","InChI=1S/C23H19N3O10S3/c1-12-5-7-14(37(28,29)26-16-3-2-4-19-23(16)36-19)10-17(12)24-25-22-18(27)8-6-13-9-15(38(30,31)32)11-20(21(13)22)39(33,34)35/h2,4-11,19,22-23H,3H2,1H3,(H,30,31,32)(H,33,34,35)","Cc1ccc(cc1N=NC1C(=O)C=Cc2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)N=C1CC=CC2C1O2","C23H19N3O10S3",0.444999999999999,0,593.023256028,594.03053248,616.012477108,611.057081586,592.015979576,652.037108944]
["BTM82611",null,null,"HNBMLKZRGJOXRR-UHFFFAOYSA-N","InChI=1S/C28H28F17N3O9S/c1-5-48(8-9-55-19(51)46-15-7-6-14(4)17(10-15)47-20(52)57-16(11-49)12-56-18(50)13(2)3)58(53,54)28(44,45)26(39,40)24(35,36)22(31,32)21(29,30)23(33,34)25(37,38)27(41,42)43/h6-7,10,16,49H,2,5,8-9,11-12H2,1,3-4H3,(H,46,51)(H,47,52)","OCC(OC(=Nc1cc(ccc1C)N=C(OCCN(S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC)O)O)COC(=O)C(=C)C","BTMR1061","Hydroxylation of terminal methyl","CYP2C9;CYP2D6;CYP3A4",103494,"POLYFLGSID_880599","68298-72-6","WUGSPVXFVQZHFC-UHFFFAOYSA-N","HNBMLKZRGJOXRR-UHFFFAOYSA-N","InChI=1S/C28H28F17N3O9S/c1-5-48(8-9-55-19(51)46-15-7-6-14(4)17(10-15)47-20(52)57-16(11-49)12-56-18(50)13(2)3)58(53,54)28(44,45)26(39,40)24(35,36)22(31,32)21(29,30)23(33,34)25(37,38)27(41,42)43/h6-7,10,16,49H,2,5,8-9,11-12H2,1,3-4H3,(H,46,51)(H,47,52)","OCC(OC(=Nc1cc(ccc1C)N=C(OCCN(S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC)O)O)COC(=O)C(=C)C","HNBMLKZRGJOXRR-UHFFFAOYSA-N","InChI=1S/C28H28F17N3O9S/c1-5-48(8-9-55-19(51)46-15-7-6-14(4)17(10-15)47-20(52)57-16(11-49)12-56-18(50)13(2)3)58(53,54)28(44,45)26(39,40)24(35,36)22(31,32)21(29,30)23(33,34)25(37,38)27(41,42)43/h6-7,10,16,49H,2,5,8-9,11-12H2,1,3-4H3,(H,46,51)(H,47,52)","OCC(OC(=Nc1cc(ccc1C)N=C(OCCN(S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC)O)O)COC(=O)C(=C)C","C28H28F17N3O9S1",8.573,0,905.127479636,906.134756088,928.116700716,923.161305194,904.120203184,964.141332551999]
["BTM82760",null,null,"HNJFZLJHQUUVCU-UHFFFAOYSA-N","InChI=1S/C9H3Cl3O4/c10-7(13)2-1-3(8(11)14)5-6(16-5)4(2)9(12)15/h1,5-6H","ClC(=O)C1=C(C(=O)Cl)C2C(C(=C1)C(=O)Cl)O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",62587,"Benzene-1,2,4-tricarbonyl trichloride","3867-55-8","CJPIDIRJSIUWRJ-UHFFFAOYSA-N","HNJFZLJHQUUVCU-UHFFFAOYSA-N","InChI=1S/C9H3Cl3O4/c10-7(13)2-1-3(8(11)14)5-6(16-5)4(2)9(12)15/h1,5-6H","ClC(=O)C1=C(C(=O)Cl)C2C(C(=C1)C(=O)Cl)O2","HNJFZLJHQUUVCU-UHFFFAOYSA-N","InChI=1S/C9H3Cl3O4/c10-7(13)2-1-3(8(11)14)5-6(16-5)4(2)9(12)15/h1,5-6H","ClC(=O)C1=C(C(=O)Cl)C2C(C(=C1)C(=O)Cl)O2","C9H3Cl3O4",0.665,0,279.909691706,280.916968158,302.898912786,297.943517264,278.902415254,338.923544622]
["BTM82968",null,null,"HNULJBKGBQYLQP-UHFFFAOYSA-N","InChI=1S/C21H34O/c1-17(2)20-14-12-19(13-15-20)11-7-9-18(3)10-8-16-21(4,5)22-6/h12-15,17H,3,7-11,16H2,1-2,4-6H3","COC(CCCC(=C)CCCc1ccc(cc1)C(C)C)(C)C","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP3A4",78180,"AI 3-36206","53905-38-7","LTNBHNLTEGZRFB-UHFFFAOYSA-N","HNULJBKGBQYLQP-UHFFFAOYSA-N","InChI=1S/C21H34O/c1-17(2)20-14-12-19(13-15-20)11-7-9-18(3)10-8-16-21(4,5)22-6/h12-15,17H,3,7-11,16H2,1-2,4-6H3","COC(CCCC(=C)CCCc1ccc(cc1)C(C)C)(C)C","HNULJBKGBQYLQP-UHFFFAOYSA-N","InChI=1S/C21H34O/c1-17(2)20-14-12-19(13-15-20)11-7-9-18(3)10-8-16-21(4,5)22-6/h12-15,17H,3,7-11,16H2,1-2,4-6H3","COC(CCCC(=C)CCCc1ccc(cc1)C(C)C)(C)C","C21H34O1",6.964,0,302.260965708,303.26824216,325.250186788,320.294791266,301.253689256,361.274818624]
["BTM83298",null,null,"HOMYQBVDTHVMHN-UHFFFAOYSA-N","InChI=1S/C20H41NO/c1-4-5-6-7-8-9-11-14-17-20(22)18-15-12-10-13-16-19-21(2)3/h4,20,22H,1,5-19H2,2-3H3","C=CCCCCCCCCC(CCCCCCCN(C)C)O","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP2B6;CYP3A4",48288,"N,N-dimethyloctadecenylamine","28061-69-0","NABLCQIWURCHTP-UHFFFAOYSA-N","HOMYQBVDTHVMHN-UHFFFAOYSA-N","InChI=1S/C20H41NO/c1-4-5-6-7-8-9-11-14-17-20(22)18-15-12-10-13-16-19-21(2)3/h4,20,22H,1,5-19H2,2-3H3","C=CCCCCCCCCC(CCCCCCCN(C)C)O","HOMYQBVDTHVMHN-UHFFFAOYSA-N","InChI=1S/C20H41NO/c1-4-5-6-7-8-9-11-14-17-20(22)18-15-12-10-13-16-19-21(2)3/h4,20,22H,1,5-19H2,2-3H3","C=CCCCCCCCCC(CCCCCCCN(C)C)O","C20H41N1O1",6.92799999999999,0,311.318814942,312.326091394,334.308036022,329.3526405,310.31153849,370.332667857999]
["BTM83630",null,null,"HPCWQBZOLXGPRN-UHFFFAOYSA-N","InChI=1S/C18H21ClN4O2S/c19-9-6-13-17(20-7-9)23-18(22-13)26-8-15(24)21-12-3-1-2-11-10(12)4-5-14-16(11)25-14/h1-5,9,13-14,16-18,20,22-23H,6-8H2,(H,21,24)","ClC1CNC2C(C1)NC(N2)SCC(=Nc1cccc2c1C=CC1C2O1)O","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",76406,"(E,Z)-4-(2-butenylidene)-3,5,5-trimethylcyclohex-2-en-1-one","5298-13-5","QINJLKXBJLKZJB-UHFFFAOYSA-N","HPCWQBZOLXGPRN-UHFFFAOYSA-N","InChI=1S/C18H21ClN4O2S/c19-9-6-13-17(20-7-9)23-18(22-13)26-8-15(24)21-12-3-1-2-11-10(12)4-5-14-16(11)25-14/h1-5,9,13-14,16-18,20,22-23H,6-8H2,(H,21,24)","ClC1CNC2C(C1)NC(N2)SCC(=Nc1cccc2c1C=CC1C2O1)O","HPCWQBZOLXGPRN-UHFFFAOYSA-N","InChI=1S/C18H21ClN4O2S/c19-9-6-13-17(20-7-9)23-18(22-13)26-8-15(24)21-12-3-1-2-11-10(12)4-5-14-16(11)25-14/h1-5,9,13-14,16-18,20,22-23H,6-8H2,(H,21,24)","ClC1CNC2C(C1)NC(N2)SCC(=Nc1cccc2c1C=CC1C2O1)O","C18H21Cl1N4O2S1",1.461,0,392.107374392,393.114650844,415.096595472,410.14119995,391.10009794,451.121227307999]
["BTM83958",null,null,"HPUHRFILJSHCFO-UHFFFAOYSA-N","InChI=1S/C20H21ClN2O3/c1-13(2)11-22-12-17(24)23(3)16-10-9-15(21)20(26)18(16)19(25)14-7-5-4-6-8-14/h4-10,22,26H,1,11-12H2,2-3H3","CC(=C)CNCC(=O)N(c1ccc(c(c1C(=O)c1ccccc1)O)Cl)C","BTMR1045;BTMR1040","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2B6",110105,"N-methyl-N-methyl-2-allyl-2-benzoyl-4-chloroglycinanilide","71119-12-5","QJPROCZAUFTKEV-UHFFFAOYSA-N","HPUHRFILJSHCFO-UHFFFAOYSA-N","InChI=1S/C20H21ClN2O3/c1-13(2)11-22-12-17(24)23(3)16-10-9-15(21)20(26)18(16)19(25)14-7-5-4-6-8-14/h4-10,22,26H,1,11-12H2,2-3H3","CC(=C)CNCC(=O)N(c1ccc(c(c1C(=O)c1ccccc1)O)Cl)C","HPUHRFILJSHCFO-UHFFFAOYSA-N","InChI=1S/C20H21ClN2O3/c1-13(2)11-22-12-17(24)23(3)16-10-9-15(21)20(26)18(16)19(25)14-7-5-4-6-8-14/h4-10,22,26H,1,11-12H2,2-3H3","CC(=C)CNCC(=O)N(c1ccc(c(c1C(=O)c1ccccc1)O)Cl)C","C20H21Cl1N2O3",3.369,0,372.124070262,373.131346714,395.113291342,390.15789582,371.11679381,431.137923178]
["BTM84288",null,null,"HQMRGXGVRCPMFL-NVQSTNCTSA-N","InChI=1S/C26H30BrClN6O11/c1-4-6-24(37)44-8-7-32(23(36)14-45-25(38)13-28)20-11-18(29-15(3)35)19(12-22(20)43-5-2)30-31-26-17(27)9-16(33(39)40)10-21(26)34(41)42/h9-12,23,36H,4-8,13-14H2,1-3H3,(H,29,35)/b31-30+","CCCC(=O)OCCN(c1cc(N=C(O)C)c(cc1OCC)/N=N/c1c(Br)cc(cc1N(=O)=O)N(=O)=O)C(COC(=O)CCl)O","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2B6;CYP2D6",128784,"2-[[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl][2-[(chloroacetyl)oxy]ethyl]amino]ethyl butyrate","85851-53-2","JVKVLNPRPMQFPS-UHFFFAOYSA-N","HQMRGXGVRCPMFL-NVQSTNCTSA-N","InChI=1S/C26H30BrClN6O11/c1-4-6-24(37)44-8-7-32(23(36)14-45-25(38)13-28)20-11-18(29-15(3)35)19(12-22(20)43-5-2)30-31-26-17(27)9-16(33(39)40)10-21(26)34(41)42/h9-12,23,36H,4-8,13-14H2,1-3H3,(H,29,35)/b31-30+","CCCC(=O)OCCN(c1cc(N=C(O)C)c(cc1OCC)/N=N/c1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(COC(=O)CCl)O","HQMRGXGVRCPMFL-UHFFFAOYSA-N","InChI=1S/C26H30BrClN6O11/c1-4-6-24(37)44-8-7-32(23(36)14-45-25(38)13-28)20-11-18(29-15(3)35)19(12-22(20)43-5-2)30-31-26-17(27)9-16(33(39)40)10-21(26)34(41)42/h9-12,23,36H,4-8,13-14H2,1-3H3,(H,29,35)","CCCC(=O)OCCN(c1cc(N=C(O)C)c(cc1OCC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(COC(=O)CCl)O","C26H30Br1Cl1N6O11",5.411,0,716.08444645,717.091722902,739.07366753,734.118272008,715.077169998,775.098299366]
["BTM84622",null,null,"HREOFSZMUPSWBL-UHFFFAOYSA-N","InChI=1S/C23H18N2O3/c24-25-21-18-13-16(26)11-12-17(18)22(27)20(21)23(28)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19-21,24,26H","N=NC1c2cc(O)ccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",73156,"2-(diphenylacetyl)-1H-indene-1,3(2H)-dione 1-hydrazone","5102-79-4","DIKLWHCFHJCPLY-UHFFFAOYSA-N","HREOFSZMUPSWBL-UHFFFAOYSA-N","InChI=1S/C23H18N2O3/c24-25-21-18-13-16(26)11-12-17(18)22(27)20(21)23(28)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19-21,24,26H","N=NC1c2cc(O)ccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1","HREOFSZMUPSWBL-UHFFFAOYSA-N","InChI=1S/C23H18N2O3/c24-25-21-18-13-16(26)11-12-17(18)22(27)20(21)23(28)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19-21,24,26H","N=NC1c2cc(O)ccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1","C23H18N2O3",4.163,0,370.131742456,371.139018908,393.120963536,388.165568014,369.124466004,429.145595371999]
["BTM84949",null,null,"HRWNQRQFMMGOTK-UHFFFAOYSA-N","InChI=1S/C19H22O4/c1-14(20)4-3-5-15-6-10-18(11-7-15)23-19(21)16-8-12-17(22-2)13-9-16/h6-14,20H,3-5H2,1-2H3","COc1ccc(cc1)C(=O)Oc1ccc(cc1)CCCC(O)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",62297,"Benzoic acid, 4-methoxy-, 4-pentylphenyl ester","38444-13-2","UISXVYOLBGBYCV-UHFFFAOYSA-N","HRWNQRQFMMGOTK-UHFFFAOYSA-N","InChI=1S/C19H22O4/c1-14(20)4-3-5-15-6-10-18(11-7-15)23-19(21)16-8-12-17(22-2)13-9-16/h6-14,20H,3-5H2,1-2H3","COc1ccc(cc1)C(=O)Oc1ccc(cc1)CCCC(O)C","HRWNQRQFMMGOTK-UHFFFAOYSA-N","InChI=1S/C19H22O4/c1-14(20)4-3-5-15-6-10-18(11-7-15)23-19(21)16-8-12-17(22-2)13-9-16/h6-14,20H,3-5H2,1-2H3","COc1ccc(cc1)C(=O)Oc1ccc(cc1)CCCC(O)C","C19H22O4",4.173,0,314.151809184,315.159085636,337.141030264,332.185634742,313.144532732,373.1656621]
["BTM85281",null,null,"HSQMFKGWXFUKLI-PWZXTVSBSA-N","InChI=1S/C40H27N7O14S4/c41-21-4-7-25-20(14-21)15-38(65(59,60)61)39(40(25)49)47-46-35-13-11-33(27-9-6-24(19-30(27)35)62(50,51)52)45-44-32-10-12-34(29-18-23(48)5-8-26(29)32)43-42-22-16-31-28(37(17-22)64(56,57)58)2-1-3-36(31)63(53,54)55/h1-19,39,48H,41H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b43-42+,45-44+,47-46?","Nc1ccc2c(c1)C=C(C(C2=O)N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)/N=N/c1ccc(c2c1ccc(c2)O)/N=N/c1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O)S(=O)(=O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP3A4",67916,"Direct Blue 71","4399-55-7","VUUSMNZPKLSQRY-UHFFFAOYSA-N","HSQMFKGWXFUKLI-PWZXTVSBSA-N","InChI=1S/C40H27N7O14S4/c41-21-4-7-25-20(14-21)15-38(65(59,60)61)39(40(25)49)47-46-35-13-11-33(27-9-6-24(19-30(27)35)62(50,51)52)45-44-32-10-12-34(29-18-23(48)5-8-26(29)32)43-42-22-16-31-28(37(17-22)64(56,57)58)2-1-3-36(31)63(53,54)55/h1-19,39,48H,41H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b43-42+,45-44+,47-46?","Nc1ccc2c(c1)C=C(C(C2=O)N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)/N=N/c1ccc(c2c1ccc(c2)O)/N=N/c1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O)S(=O)(=O)O","HSQMFKGWXFUKLI-UHFFFAOYSA-N","InChI=1S/C40H27N7O14S4/c41-21-4-7-25-20(14-21)15-38(65(59,60)61)39(40(25)49)47-46-35-13-11-33(27-9-6-24(19-30(27)35)62(50,51)52)45-44-32-10-12-34(29-18-23(48)5-8-26(29)32)43-42-22-16-31-28(37(17-22)64(56,57)58)2-1-3-36(31)63(53,54)55/h1-19,39,48H,41H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)","Nc1ccc2c(c1)C=C(C(C2=O)N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1ccc(c2c1ccc(c2)O)N=Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O)S(=O)(=O)O","C40H27N7O14S4",4.902,0,957.049881534,958.057157986,980.039102614,975.083707092,956.042605082,1016.06373445]
["BTM85608",null,null,"HTHXUFNPUXQJEZ-UHFFFAOYSA-N","InChI=1S/C13H21NO/c14-5-8-1-6-2-9(8)12-7-3-10(13(6)12)11(15)4-7/h6-13,15H,1-5,14H2","NCC1CC2CC1C1C2C2CC1CC2O","BTMR1067;BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2B6;CYP3A4;CYP2D6",76130,"Decahydro-1,4:5,8-dimethanonaphthalene-2-(methylamine)","52794-33-9","IEYQVYKGCHQONX-UHFFFAOYSA-N","HTHXUFNPUXQJEZ-UHFFFAOYSA-N","InChI=1S/C13H21NO/c14-5-8-1-6-2-9(8)12-7-3-10(13(6)12)11(15)4-7/h6-13,15H,1-5,14H2","NCC1CC2CC1C1C2C2CC1CC2O","HTHXUFNPUXQJEZ-UHFFFAOYSA-N","InChI=1S/C13H21NO/c14-5-8-1-6-2-9(8)12-7-3-10(13(6)12)11(15)4-7/h6-13,15H,1-5,14H2","NCC1CC2CC1C1C2C2CC1CC2O","C13H21N1O1",1.61099999999999,0,207.162314302,208.169590754,230.151535382,225.19613986,206.15503785,266.176167218]
["BTM85940",null,null,"HTZZXMHFILFJAT-GGFUHWEBSA-N","InChI=1S/C38H53N3O6/c1-6-10-12-25(8-3)23-46-29-18-19-30(32(42)22-29)37-39-36(27-14-16-28(45-5)17-15-27)40-38(41-37)31-20-21-33(35(44)34(31)43)47-24-26(9-4)13-11-7-2/h14-22,25-26,31,36,38-41,44H,6-13,23-24H2,1-5H3/b37-30+","CCCCC(COC1=CC(=O)/C(=C/2\\NC(NC(N2)C2C=CC(=C(C2=O)O)OCC(CCCC)CC)c2ccc(cc2)OC)/C=C1)CC","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4",31777,"BIS-ETHYLHEXYLOXYPHENOL METHOXYPHENYL TRIAZINE","187393-00-6","AQGOHUHQZGLULO-UHFFFAOYSA-N","CHMFZMNCFOASBX-UHFFFAOYSA-N","InChI=1S/C38H53N3O6/c1-6-10-12-25(8-3)23-46-29-18-19-30(32(42)22-29)37-39-36(27-14-16-28(45-5)17-15-27)40-38(41-37)31-20-21-33(35(44)34(31)43)47-24-26(9-4)13-11-7-2/h14-22,25-26,30-31,33,36,38,40H,6-13,23-24H2,1-5H3,(H,39,41)","CCCCC(COC1=CC(=O)C(C=C1)C1=NC(NC(N1)c1ccc(cc1)OC)C1C=CC(C(=O)C1=O)OCC(CCCC)CC)CC","CHMFZMNCFOASBX-UHFFFAOYSA-N","InChI=1S/C38H53N3O6/c1-6-10-12-25(8-3)23-46-29-18-19-30(32(42)22-29)37-39-36(27-14-16-28(45-5)17-15-27)40-38(41-37)31-20-21-33(35(44)34(31)43)47-24-26(9-4)13-11-7-2/h14-22,25-26,30-31,33,36,38,40H,6-13,23-24H2,1-5H3,(H,39,41)","CCCCC(COC1=CC(=O)C(C=C1)C1=NC(NC(N1)c1ccc(cc1)OC)C1C=CC(C(=O)C1=O)OCC(CCCC)CC)CC","C38H53N3O6",7.369,0,647.393436446,648.400712898,670.382657526,665.427262004,646.386159994,706.407289362]
["BTM86271",null,null,"HUQKYAYTBARLCO-UHFFFAOYSA-N","InChI=1S/C19H29NO2/c21-18-12-6-7-14-20(18)15-13-19(22,17-10-4-5-11-17)16-8-2-1-3-9-16/h1-3,8-9,17-18,21-22H,4-7,10-15H2","OC1CCCCN1CCC(c1ccccc1)(C1CCCC1)O","BTMR1081;BTMR1070","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N;Hydroxylation of heteroalicyclic secondary carbon","CYP2B6;CYP2C19;CYP2D6;CYP2C9;CYP3A4",12461,"cycrimine hydrochloride","126-02-3","SWRUZBWLEWHWRI-UHFFFAOYSA-N","HUQKYAYTBARLCO-UHFFFAOYSA-N","InChI=1S/C19H29NO2/c21-18-12-6-7-14-20(18)15-13-19(22,17-10-4-5-11-17)16-8-2-1-3-9-16/h1-3,8-9,17-18,21-22H,4-7,10-15H2","OC1CCCCN1CCC(c1ccccc1)(C1CCCC1)O","HUQKYAYTBARLCO-UHFFFAOYSA-N","InChI=1S/C19H29NO2/c21-18-12-6-7-14-20(18)15-13-19(22,17-10-4-5-11-17)16-8-2-1-3-9-16/h1-3,8-9,17-18,21-22H,4-7,10-15H2","OC1CCCCN1CCC(c1ccccc1)(C1CCCC1)O","C19H29N1O2",3.417,0,303.219829178,304.22710563,326.209050258,321.253654736,302.212552726,362.233682093999]
["BTM86598","1,2-di(pyridin-2-yl)ethane-1,2-diol","1141-05-5","HVIBJFDEUPZPPC-UHFFFAOYSA-N","InChI=1S/C12H12N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11-12,15-16H","OC(C(c1ccccn1)O)c1ccccn1","BTMR1171","Reduction of ketone to alcohol","CYP2C9",7844,"2-hydroxy-1,2-di-2-pyridylethanone","1141-06-6","ZKBDAJDDDOIASC-UHFFFAOYSA-N","HVIBJFDEUPZPPC-UHFFFAOYSA-N","InChI=1S/C12H12N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11-12,15-16H","OC(C(c1ccccn1)O)c1ccccn1","HVIBJFDEUPZPPC-UHFFFAOYSA-N","InChI=1S/C12H12N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11-12,15-16H","OC(C(c1ccccn1)O)c1ccccn1","C12H12N2O2",0.0919999999999999,0,216.089877644,217.097154096,239.079098724,234.123703202,215.082601192,275.10373056]
["BTM86930",null,null,"HVYWVYUREBHKTK-UHFFFAOYSA-N","InChI=1S/C19H18ClFN2O4S/c1-2-28(26,27)8-7-23-16-10-17(24)14(20)9-13(16)19(22-11-18(23)25)12-5-3-4-6-15(12)21/h3-6,9-10,24H,2,7-8,11H2,1H3","CCS(=O)(=O)CCN1C(=O)CN=C(c2c1cc(O)c(c2)Cl)c1ccccc1F","BTMR1030;BTMR1040","Aromatic hydroxylation of fused benzene ring;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",74881,"elfazepam","52042-01-0","BSPSXMXQKZZNFP-UHFFFAOYSA-N","HVYWVYUREBHKTK-UHFFFAOYSA-N","InChI=1S/C19H18ClFN2O4S/c1-2-28(26,27)8-7-23-16-10-17(24)14(20)9-13(16)19(22-11-18(23)25)12-5-3-4-6-15(12)21/h3-6,9-10,24H,2,7-8,11H2,1H3","CCS(=O)(=O)CCN1C(=O)CN=C(c2c1cc(O)c(c2)Cl)c1ccccc1F","HVYWVYUREBHKTK-UHFFFAOYSA-N","InChI=1S/C19H18ClFN2O4S/c1-2-28(26,27)8-7-23-16-10-17(24)14(20)9-13(16)19(22-11-18(23)25)12-5-3-4-6-15(12)21/h3-6,9-10,24H,2,7-8,11H2,1H3","CCS(=O)(=O)CCN1C(=O)CN=C(c2c1cc(O)c(c2)Cl)c1ccccc1F","C19H18Cl1F1N2O4S1",2.846,0,424.065983716,425.073260168,447.055204796,442.099809274,423.058707264,483.079836631999]
["BTM86955",null,null,"HWAMGJPPDSUGGF-UHFFFAOYSA-N","InChI=1S/C41H58N4O11/c1-10-31-41(8)35(45(39(51)56-41)17-12-11-16-44-21-29(43-22-44)28-14-13-15-42-20-28)25(4)32(47)23(2)19-40(7,52-9)36(26(5)33(48)27(6)37(50)54-31)55-38-34(49)30(46)18-24(3)53-38/h13-15,20-27,31,34-36,38,49H,10-12,16-19H2,1-9H3","CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(=O)C2O)C(CC(C(=O)C(C2C1(C)OC(=O)N2CCCCn1cnc(c1)c1cccnc1)C)C)(C)OC","BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP3A4","32537;32536;32538","Telithromycin","191114-48-4","LJVAJPDWBABPEJ-UHFFFAOYSA-N","HWAMGJPPDSUGGF-UHFFFAOYSA-N","InChI=1S/C41H58N4O11/c1-10-31-41(8)35(45(39(51)56-41)17-12-11-16-44-21-29(43-22-44)28-14-13-15-42-20-28)25(4)32(47)23(2)19-40(7,52-9)36(26(5)33(48)27(6)37(50)54-31)55-38-34(49)30(46)18-24(3)53-38/h13-15,20-27,31,34-36,38,49H,10-12,16-19H2,1-9H3","CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(=O)C2O)C(CC(C(=O)C(C2C1(C)OC(=O)N2CCCCn1cnc(c1)c1cccnc1)C)C)(C)OC","HWAMGJPPDSUGGF-UHFFFAOYSA-N","InChI=1S/C41H58N4O11/c1-10-31-41(8)35(45(39(51)56-41)17-12-11-16-44-21-29(43-22-44)28-14-13-15-42-20-28)25(4)32(47)23(2)19-40(7,52-9)36(26(5)33(48)27(6)37(50)54-31)55-38-34(49)30(46)18-24(3)53-38/h13-15,20-27,31,34-36,38,49H,10-12,16-19H2,1-9H3","CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(=O)C2O)C(CC(C(=O)C(C2C1(C)OC(=O)N2CCCCn1cnc(c1)c1cccnc1)C)C)(C)OC","C41H58N4O11",2.754,0,782.410208716,783.417485168,805.399429796,800.444034274,781.402932264,841.424061632]
["BTM87281",null,null,"HWSIAORTLAXISJ-LFYBBSHMSA-N","InChI=1S/C18H27NO6/c1-11-9-12(5-8-20)16(21)25-14-4-7-19-6-3-13(15(14)19)10-24-17(22)18(11,2)23/h5,11,13-15,20,23H,3-4,6-10H2,1-2H3/b12-5+","OC/C=C/1\\CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2","BTMR0071","Allylic hydroxylation","CYP3A4","34877;70282","Neoplatyphylline;Platyphylline","20361-77-7;480-78-4","BTHCJHQOYFUIMG-UHFFFAOYSA-N","HWSIAORTLAXISJ-LFYBBSHMSA-N","InChI=1S/C18H27NO6/c1-11-9-12(5-8-20)16(21)25-14-4-7-19-6-3-13(15(14)19)10-24-17(22)18(11,2)23/h5,11,13-15,20,23H,3-4,6-10H2,1-2H3/b12-5+","OC/C=C/1\\CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2","HWSIAORTLAXISJ-UHFFFAOYSA-N","InChI=1S/C18H27NO6/c1-11-9-12(5-8-20)16(21)25-14-4-7-19-6-3-13(15(14)19)10-24-17(22)18(11,2)23/h5,11,13-15,20,23H,3-4,6-10H2,1-2H3","OCC=C1CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2","C18H27N1O6",0.355999999999999,0,353.183837594,354.191114046,376.173058674,371.217663152,352.176561142,412.19769051]
["BTM87612",null,null,"HXKPPELYJAGJQC-UHFFFAOYSA-N","InChI=1S/C28H25N3O4/c1-4-30(18(3)32)20-14-15-23-24(16-20)34-26-25(17(2)29-31(26)19-10-6-5-7-11-19)28(23)22-13-9-8-12-21(22)27(33)35-28/h5-16,18,32H,4H2,1-3H3","CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)c(nn1c1ccccc1)C)C(O)C","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2C19;CYP2D6",46953,"7-(diethylamino)-1-phenylspiro[[1]benzopyrano[2,3-c]pyrazole-4(1H),1'(3'H)-isobenzofuran]-3'-one","27116-62-7","IEPMNIMZSVAHQF-UHFFFAOYSA-N","HXKPPELYJAGJQC-UHFFFAOYSA-N","InChI=1S/C28H25N3O4/c1-4-30(18(3)32)20-14-15-23-24(16-20)34-26-25(17(2)29-31(26)19-10-6-5-7-11-19)28(23)22-13-9-8-12-21(22)27(33)35-28/h5-16,18,32H,4H2,1-3H3","CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)c(nn1c1ccccc1)C)C(O)C","HXKPPELYJAGJQC-UHFFFAOYSA-N","InChI=1S/C28H25N3O4/c1-4-30(18(3)32)20-14-15-23-24(16-20)34-26-25(17(2)29-31(26)19-10-6-5-7-11-19)28(23)22-13-9-8-12-21(22)27(33)35-28/h5-16,18,32H,4H2,1-3H3","CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)c(nn1c1ccccc1)C)C(O)C","C28H25N3O4",6.177,0,467.18450631,468.191782762,490.17372739,485.218331868,466.177229858,526.198359226]
["BTM87939",null,null,"HYACFFLMEMJAGT-UHFFFAOYSA-N","InChI=1S/C11H13BrO3/c12-8-5-7(6-9-11(8)15-9)14-10-3-1-2-4-13-10/h5-6,9-11H,1-4H2","BrC1=CC(=CC2C1O2)OC1CCCCO1","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",84578,"2-(3-Bromophenoxy)tetrahydro-2H-pyran","57999-49-2","YDIPSMGGPVMCHP-UHFFFAOYSA-N","HYACFFLMEMJAGT-UHFFFAOYSA-N","InChI=1S/C11H13BrO3/c12-8-5-7(6-9-11(8)15-9)14-10-3-1-2-4-13-10/h5-6,9-11H,1-4H2","BrC1=CC(=CC2C1O2)OC1CCCCO1","HYACFFLMEMJAGT-UHFFFAOYSA-N","InChI=1S/C11H13BrO3/c12-8-5-7(6-9-11(8)15-9)14-10-3-1-2-4-13-10/h5-6,9-11H,1-4H2","BrC1=CC(=CC2C1O2)OC1CCCCO1","C11H13Br1O3",2.189,0,272.004807176,273.012083628,294.994028256,290.038632734,270.997530724,331.018660091999]
["BTM88273",null,null,"HYRVYEHYVFGEOD-UHFFFAOYSA-N","InChI=1S/C23H10N2O3/c26-21-12-6-2-1-5-11(12)14-9-18-24-15-8-4-3-7-13(15)23(27)25(18)16-10-17-22(28-17)20(21)19(14)16/h1-10H","O=c1c2c3oc3cc3c2c(c2c1cccc2)cc1n3c(=O)c2c(n1)cccc2","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2E1;CYP3A4",38279,"Naphtho[1',2',3':4,5]quino[2,1-b]quinazoline-5,10-dione","22281-18-1","ZQCQJALTXDGORV-UHFFFAOYSA-N","HYRVYEHYVFGEOD-UHFFFAOYSA-N","InChI=1S/C23H10N2O3/c26-21-12-6-2-1-5-11(12)14-9-18-24-15-8-4-3-7-13(15)23(27)25(18)16-10-17-22(28-17)20(21)19(14)16/h1-10H","O=c1c2c3oc3cc3c2c(c2c1cccc2)cc1n3c(=O)c2c(n1)cccc2","HYRVYEHYVFGEOD-UHFFFAOYSA-N","InChI=1S/C23H10N2O3/c26-21-12-6-2-1-5-11(12)14-9-18-24-15-8-4-3-7-13(15)23(27)25(18)16-10-17-22(28-17)20(21)19(14)16/h1-10H","O=c1c2c3oc3cc3c2c(c2c1cccc2)cc1n3c(=O)c2c(n1)cccc2","C23H10N2O3",5.058,0,362.0691422,363.076418652,385.05836328,380.102967758,361.061865748,421.082995115999]
["BTM88603",null,null,"HZIPRYPGDHKMRL-UHFFFAOYSA-N","InChI=1S/C14H8O8S/c15-5-1-2-6-7(3-5)13(18)11-10(12(6)17)8(16)4-9(14(11)19)23(20,21)22/h1-4,15-16,19H,(H,20,21,22)","Oc1ccc2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)S(=O)(=O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",20761,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-","145-48-2","CCQSBGJULPBARL-UHFFFAOYSA-N","HZIPRYPGDHKMRL-UHFFFAOYSA-N","InChI=1S/C14H8O8S/c15-5-1-2-6-7(3-5)13(18)11-10(12(6)17)8(16)4-9(14(11)19)23(20,21)22/h1-4,15-16,19H,(H,20,21,22)","Oc1ccc2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)S(=O)(=O)O","HZIPRYPGDHKMRL-UHFFFAOYSA-N","InChI=1S/C14H8O8S/c15-5-1-2-6-7(3-5)13(18)11-10(12(6)17)8(16)4-9(14(11)19)23(20,21)22/h1-4,15-16,19H,(H,20,21,22)","Oc1ccc2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)S(=O)(=O)O","C14H8O8S1",1.771,0,335.993987946,337.001264398,358.983209026,354.027813504,334.986711494,395.007840861999]
["BTM88931",null,null,"HZZULRGRMGODDF-UHFFFAOYSA-N","InChI=1S/C14H10O8S2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)8-4-2-6-10(12(8)13)24(20,21)22/h1-6,13,15H,(H,17,18,19)(H,20,21,22)","OC1c2cccc(c2C(=O)c2c1c(ccc2)S(=O)(=O)O)S(=O)(=O)O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",8602,"9,10-dioxoanthracene-1,5-disulphonic acid","117-14-6","OZTBHAGJSKTDGM-UHFFFAOYSA-N","HZZULRGRMGODDF-UHFFFAOYSA-N","InChI=1S/C14H10O8S2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)8-4-2-6-10(12(8)13)24(20,21)22/h1-6,13,15H,(H,17,18,19)(H,20,21,22)","OC1c2cccc(c2C(=O)c2c1c(ccc2)S(=O)(=O)O)S(=O)(=O)O","HZZULRGRMGODDF-UHFFFAOYSA-N","InChI=1S/C14H10O8S2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)8-4-2-6-10(12(8)13)24(20,21)22/h1-6,13,15H,(H,17,18,19)(H,20,21,22)","OC1c2cccc(c2C(=O)c2c1c(ccc2)S(=O)(=O)O)S(=O)(=O)O","C14H10O8S2",-0.494,0,369.98170874,370.988985192,392.97092982,388.015534298,368.974432288,428.995561655999]
["BTM89264",null,null,"IAQUWWRTDFTAAT-UHFFFAOYSA-N","InChI=1S/C15H25NO3/c17-12-5-6-13(19-8-9-7-18-9)14-10-3-1-2-4-11(10)16-15(12)14/h9-17H,1-8H2","OC1CCC(C2C1NC1C2CCCC1)OCC1CO1","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2D6;CYP3A4",74726,"9H-Carbazole, 4-(2-oxiranylmethoxy)-","51997-51-4","SVWKIGRDISDRLO-UHFFFAOYSA-N","IAQUWWRTDFTAAT-UHFFFAOYSA-N","InChI=1S/C15H25NO3/c17-12-5-6-13(19-8-9-7-18-9)14-10-3-1-2-4-11(10)16-15(12)14/h9-17H,1-8H2","OC1CCC(C2C1NC1C2CCCC1)OCC1CO1","IAQUWWRTDFTAAT-UHFFFAOYSA-N","InChI=1S/C15H25NO3/c17-12-5-6-13(19-8-9-7-18-9)14-10-3-1-2-4-11(10)16-15(12)14/h9-17H,1-8H2","OC1CCC(C2C1NC1C2CCCC1)OCC1CO1","C15H25N1O3",1.33199999999999,0,267.18344367,268.190720122,290.17266475,285.217269228,266.176167218,326.197296586]
["BTM89595",null,null,"IBJPGBJZBHGZLV-UHFFFAOYSA-N","InChI=1S/C13H18O3/c1-9(14)8-10-4-6-11(7-5-10)12(15)13(2,3)16/h4-7,9,14,16H,8H2,1-3H3","CC(Cc1ccc(cc1)C(=O)C(O)(C)C)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2B6;CYP2C9;CYP2E1",103959,"1-Propanone, 2-hydroxy-2-methyl-1-(4-propylphenyl)-","68400-52-2","VOGSBOVWPQXXAH-UHFFFAOYSA-N","IBJPGBJZBHGZLV-UHFFFAOYSA-N","InChI=1S/C13H18O3/c1-9(14)8-10-4-6-11(7-5-10)12(15)13(2,3)16/h4-7,9,14,16H,8H2,1-3H3","CC(Cc1ccc(cc1)C(=O)C(O)(C)C)O","IBJPGBJZBHGZLV-UHFFFAOYSA-N","InChI=1S/C13H18O3/c1-9(14)8-10-4-6-11(7-5-10)12(15)13(2,3)16/h4-7,9,14,16H,8H2,1-3H3","CC(Cc1ccc(cc1)C(=O)C(O)(C)C)O","C13H18O3",1.305,0,222.125594436,223.132870888,245.114815516,240.159419994,221.118317984,281.139447352]
["BTM89927",null,null,"IBZRXMNOXFZVSD-UHFFFAOYSA-N","InChI=1S/C14H20O3/c1-11(2)9-12-3-5-13(6-4-12)10-14(16)17-8-7-15/h3-6,11,15H,7-10H2,1-2H3","OCCOC(=O)Cc1ccc(cc1)CC(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP2C8;CYP2C9",24476,"Ethyl 4-isobutylphenylacetate","15649-02-2","UWULXAQFAQOSSY-UHFFFAOYSA-N","IBZRXMNOXFZVSD-UHFFFAOYSA-N","InChI=1S/C14H20O3/c1-11(2)9-12-3-5-13(6-4-12)10-14(16)17-8-7-15/h3-6,11,15H,7-10H2,1-2H3","OCCOC(=O)Cc1ccc(cc1)CC(C)C","IBZRXMNOXFZVSD-UHFFFAOYSA-N","InChI=1S/C14H20O3/c1-11(2)9-12-3-5-13(6-4-12)10-14(16)17-8-7-15/h3-6,11,15H,7-10H2,1-2H3","OCCOC(=O)Cc1ccc(cc1)CC(C)C","C14H20O3",3.039,0,236.1412445,237.148520952,259.13046558,254.175070058,235.133968048,295.155097416]
["BTM90259",null,null,"ICRGNPLNTHKBMJ-FMQUCBEESA-N","InChI=1S/C17H13ClN4O6S/c1-9-16(20-19-11-4-2-3-10(5-11)8-23)17(25)22(21-9)13-7-15(29(26,27)28)14(24)6-12(13)18/h2-8,16,24H,1H3,(H,26,27,28)/b20-19+","O=Cc1cccc(c1)/N=N/C1C(=NN(C1=O)c1cc(c(cc1Cl)O)S(=O)(=O)O)C","BTMR1047;BTMR1039","Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",135846,"4-chloro-3-[4-[(3-formylphenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid","93778-49-5","OWWLDYMLENILKR-UHFFFAOYSA-N","ICRGNPLNTHKBMJ-FMQUCBEESA-N","InChI=1S/C17H13ClN4O6S/c1-9-16(20-19-11-4-2-3-10(5-11)8-23)17(25)22(21-9)13-7-15(29(26,27)28)14(24)6-12(13)18/h2-8,16,24H,1H3,(H,26,27,28)/b20-19+","O=Cc1cccc(c1)/N=N/C1C(=NN(C1=O)c1cc(c(cc1Cl)O)S(=O)(=O)O)C","ICRGNPLNTHKBMJ-UHFFFAOYSA-N","InChI=1S/C17H13ClN4O6S/c1-9-16(20-19-11-4-2-3-10(5-11)8-23)17(25)22(21-9)13-7-15(29(26,27)28)14(24)6-12(13)18/h2-8,16,24H,1H3,(H,26,27,28)","O=Cc1cccc(c1)N=NC1C(=NN(C1=O)c1cc(c(cc1Cl)O)S(=O)(=O)O)C","C17H13Cl1N4O6S1",3.36,0,436.024432616,437.031709068,459.013653696,454.058258174,435.017156164,495.038285532]
["BTM90586",null,null,"IDHPIYWBKBJRAJ-UHFFFAOYSA-N","InChI=1S/C8H10N6O/c9-11-7-5-2-1-4(15)3-6(5)8(12-10)14-13-7/h1-3,15H,9-10H2,(H,11,13)(H,12,14)","NN=c1[nH][nH]c(=NN)c2c1ccc(c2)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP3A4",70518,"Dihydralazine","484-23-1","VQKLRVZQQYVIJW-UHFFFAOYSA-N","IDHPIYWBKBJRAJ-UHFFFAOYSA-N","InChI=1S/C8H10N6O/c9-11-7-5-2-1-4(15)3-6(5)8(12-10)14-13-7/h1-3,15H,9-10H2,(H,11,13)(H,12,14)","NN=c1[nH][nH]c(=NN)c2c1ccc(c2)O","IDHPIYWBKBJRAJ-UHFFFAOYSA-N","InChI=1S/C8H10N6O/c9-11-7-5-2-1-4(15)3-6(5)8(12-10)14-13-7/h1-3,15H,9-10H2,(H,11,13)(H,12,14)","NN=c1[nH][nH]c(=NN)c2c1ccc(c2)O","C8H10N6O1",1.54,0,206.091609,207.098885452,229.08083008,224.125434558,205.084332548,265.105461915999]
["BTM90918",null,null,"IDXNCFMJSMTYEB-UHFFFAOYSA-N","InChI=1S/C23H16Cl2N6O11S3/c24-21-29-22(25)31-23(30-21)28-10-5-4-8(6-13(10)44(37,38)39)27-11-7-14(45(40,41)42)18(26)17-16(11)20(33)15-9(19(17)32)2-1-3-12(15)43(34,35)36/h1-7,19,27,32H,26H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,28,29,30,31)","Clc1nc(Cl)[nH]c(=Nc2ccc(cc2S(=O)(=O)O)Nc2cc(c(c3c2C(=O)c2c(C3O)cccc2S(=O)(=O)O)N)S(=O)(=O)O)n1","BTMR1171","Reduction of ketone to alcohol","CYP2C9",21956,"Trisodium 5-amino-8-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-sulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracenedisulphonate","14835-74-6","VBWKKLHSIWHSFC-UHFFFAOYSA-N","IDXNCFMJSMTYEB-UHFFFAOYSA-N","InChI=1S/C23H16Cl2N6O11S3/c24-21-29-22(25)31-23(30-21)28-10-5-4-8(6-13(10)44(37,38)39)27-11-7-14(45(40,41)42)18(26)17-16(11)20(33)15-9(19(17)32)2-1-3-12(15)43(34,35)36/h1-7,19,27,32H,26H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,28,29,30,31)","Clc1nc(Cl)[nH]c(=Nc2ccc(cc2S(=O)(=O)O)Nc2cc(c(c3c2C(=O)c2c(C3O)cccc2S(=O)(=O)O)N)S(=O)(=O)O)n1","IDXNCFMJSMTYEB-UHFFFAOYSA-N","InChI=1S/C23H16Cl2N6O11S3/c24-21-29-22(25)31-23(30-21)28-10-5-4-8(6-13(10)44(37,38)39)27-11-7-14(45(40,41)42)18(26)17-16(11)20(33)15-9(19(17)32)2-1-3-12(15)43(34,35)36/h1-7,19,27,32H,26H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,28,29,30,31)","Clc1nc(Cl)[nH]c(=Nc2ccc(cc2S(=O)(=O)O)Nc2cc(c(c3c2C(=O)c2c(C3O)cccc2S(=O)(=O)O)N)S(=O)(=O)O)n1","C23H16Cl2N6O11S3",0.426,0,717.941623002,718.948899454,740.930844082,735.97544856,716.93434655,776.955475917999]
["BTM90944",null,null,"IDYVIOQTBVOSGC-UHFFFAOYSA-N","InChI=1S/C11H10N2O2/c12-11(15)13-8-4-5-9-7(6-8)2-1-3-10(9)14/h1-6,14H,(H3,12,13,15)","OC(=N)Nc1ccc2c(c1)cccc2O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C19;CYP3A4",14245,"2-Naphthylurea","13114-62-0","MRSYBIDUQWAWBO-UHFFFAOYSA-N","IDYVIOQTBVOSGC-UHFFFAOYSA-N","InChI=1S/C11H10N2O2/c12-11(15)13-8-4-5-9-7(6-8)2-1-3-10(9)14/h1-6,14H,(H3,12,13,15)","OC(=N)Nc1ccc2c(c1)cccc2O","IDYVIOQTBVOSGC-UHFFFAOYSA-N","InChI=1S/C11H10N2O2/c12-11(15)13-8-4-5-9-7(6-8)2-1-3-10(9)14/h1-6,14H,(H3,12,13,15)","OC(=N)Nc1ccc2c(c1)cccc2O","C11H10N2O2",2.654,0,202.07422758,203.081504032,225.06344866,220.108053138,201.066951128,261.088080496]
["BTM91271",null,null,"IEPDTXZOJMNLPI-UHFFFAOYSA-N","InChI=1S/C10H10Cl2O3/c1-10(2,9(12)14)15-6-3-4-7(11)8(13)5-6/h3-5,13H,1-2H3","ClC(=O)C(Oc1ccc(c(c1)O)Cl)(C)C","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",65482,"(p-chlorophenoxy)isobutyroyl chloride","41267-93-0","OODRWLGKUBMFLZ-UHFFFAOYSA-N","IEPDTXZOJMNLPI-UHFFFAOYSA-N","InChI=1S/C10H10Cl2O3/c1-10(2,9(12)14)15-6-3-4-7(11)8(13)5-6/h3-5,13H,1-2H3","ClC(=O)C(Oc1ccc(c(c1)O)Cl)(C)C","IEPDTXZOJMNLPI-UHFFFAOYSA-N","InChI=1S/C10H10Cl2O3/c1-10(2,9(12)14)15-6-3-4-7(11)8(13)5-6/h3-5,13H,1-2H3","ClC(=O)C(Oc1ccc(c(c1)O)Cl)(C)C","C10H10Cl2O3",2.832,0,248.0006996,249.007976052,270.98992068,266.034525158,246.993423148,307.014552516]
["BTM91605",null,null,"IFGUNXJYIPOTTJ-UHFFFAOYSA-N","InChI=1S/C13H15Cl2NO2/c1-3-7-16(2)8-4-9-18-11-6-5-10(14)13(17)12(11)15/h1,5-6,17H,4,7-9H2,2H3","CN(CC#C)CCCOc1ccc(c(c1Cl)O)Cl","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",29944,"Clorgyline","17780-72-2","BTFHLQRNAMSNLC-UHFFFAOYSA-N","IFGUNXJYIPOTTJ-UHFFFAOYSA-N","InChI=1S/C13H15Cl2NO2/c1-3-7-16(2)8-4-9-18-11-6-5-10(14)13(17)12(11)15/h1,5-6,17H,4,7-9H2,2H3","CN(CC#C)CCCOc1ccc(c(c1Cl)O)Cl","IFGUNXJYIPOTTJ-UHFFFAOYSA-N","InChI=1S/C13H15Cl2NO2/c1-3-7-16(2)8-4-9-18-11-6-5-10(14)13(17)12(11)15/h1,5-6,17H,4,7-9H2,2H3","CN(CC#C)CCCOc1ccc(c(c1Cl)O)Cl","C13H15Cl2N1O2",3.25399999999999,0,287.04798415,288.055260602,310.03720523,305.081809708,286.040707698,346.061837066]
["BTM91933",null,null,"IFVXZVYVEBNRFX-XUTLUUPISA-N","InChI=1S/C15H14N6/c1-2-4-12(5-3-1)10-16-13-6-8-14(9-7-13)19-21-15-17-11-18-20-15/h1-9,11,15-16H,10H2/b21-19+","c1ccc(cc1)CNc1ccc(cc1)/N=N/C1N=NC=N1","BTMR1145;BTMR1142","N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4","84868;16575","Benzenemethanamine, N-methyl-N-[4-(1H-1,2,4-triazol-3-ylazo)phenyl]-;Benzenemethanamine, N-ethyl-N-[4-(1H-1,2,4-triazol-3-ylazo)phenyl]-","58104-38-4;13486-13-0","YRQXWHZMFQHGAA-UHFFFAOYSA-N;ZTNFZSZDRKSYSJ-UHFFFAOYSA-N","IFVXZVYVEBNRFX-XUTLUUPISA-N","InChI=1S/C15H14N6/c1-2-4-12(5-3-1)10-16-13-6-8-14(9-7-13)19-21-15-17-11-18-20-15/h1-9,11,15-16H,10H2/b21-19+","c1ccc(cc1)CNc1ccc(cc1)/N=N/C1N=NC=N1","IFVXZVYVEBNRFX-UHFFFAOYSA-N","InChI=1S/C15H14N6/c1-2-4-12(5-3-1)10-16-13-6-8-14(9-7-13)19-21-15-17-11-18-20-15/h1-9,11,15-16H,10H2","c1ccc(cc1)CNc1ccc(cc1)N=NC1N=NC=N1","C15H14N6",4.022,0,278.127994508,279.13527096,301.117215588,296.161820066,277.120718056,337.141847424]
["BTM92264",null,null,"IGOYYAXDGSDDQA-UHFFFAOYSA-N","InChI=1S/C3H4F4O2/c4-2(5,1-8)3(6,7)9/h8-9H,1H2","OCC(C(F)(F)O)(F)F","BTMR1079","Hydroxylation of carbon adjacent to halogen","CYP2E1",116019,"1-Propanol, 2,2,3,3-tetrafluoro-","76-37-9","NBUKAOOFKZFCGD-UHFFFAOYSA-N","IGOYYAXDGSDDQA-UHFFFAOYSA-N","InChI=1S/C3H4F4O2/c4-2(5,1-8)3(6,7)9/h8-9H,1H2","OCC(C(F)(F)O)(F)F","IGOYYAXDGSDDQA-UHFFFAOYSA-N","InChI=1S/C3H4F4O2/c4-2(5,1-8)3(6,7)9/h8-9H,1H2","OCC(C(F)(F)O)(F)F","C3H4F4O2",0.380999999999999,0,148.014742168,149.02201862,171.003963248,166.048567726,147.007465716,207.028595083999]
["BTM92596",null,null,"IHGFXGCMHLYHKO-UHFFFAOYSA-N","InChI=1S/C10H13ClN2O2S/c11-8-2-1-3-9(13-8)16-7(4-5-12)6-10(14)15/h1-3,7H,4-6,12H2,(H,14,15)","NCCC(Sc1cccc(n1)Cl)CC(=O)O","BTMR1188","Ring opening of N-substituted piperidine","CYP3A4",143188,"anpirtoline","98330-05-3","GGALEXMXDMUMDM-UHFFFAOYSA-N","IHGFXGCMHLYHKO-UHFFFAOYSA-N","InChI=1S/C10H13ClN2O2S/c11-8-2-1-3-9(13-8)16-7(4-5-12)6-10(14)15/h1-3,7H,4-6,12H2,(H,14,15)","NCCC(Sc1cccc(n1)Cl)CC(=O)O","IHGFXGCMHLYHKO-UHFFFAOYSA-N","InChI=1S/C10H13ClN2O2S/c11-8-2-1-3-9(13-8)16-7(4-5-12)6-10(14)15/h1-3,7H,4-6,12H2,(H,14,15)","NCCC(Sc1cccc(n1)Cl)CC(=O)O","C10H13Cl1N2O2S1",1.243,0,260.038626116,261.045902568,283.027847196,278.072451674,259.031349664,319.052479031999]
["BTM92997",null,null,"IIBBLRPMXAPLMD-UHFFFAOYSA-N","InChI=1S/C15H15ClN2O2/c16-10-4-5-13-12(7-10)15(17-8-14(20)18-13)9-2-1-3-11(19)6-9/h4-7,11,19H,1-3,8H2,(H,18,20)","OC1CCCC(=C1)C1=NCC(=Nc2c1cc(Cl)cc2)O","BTMR1091;BTMR1068;BTMR0071","Allylic hydroxylation;Hydroxylation of alicyclic secondary carbon","CYP1A2;CYP2C9;CYP2C19;CYP2C8;CYP2D6;CYP3A4;CYP2B6",3131,"NORTETRAZEPAM","10379-11-0","FDRMSENAXZDFTN-UHFFFAOYSA-N","IIBBLRPMXAPLMD-UHFFFAOYSA-N","InChI=1S/C15H15ClN2O2/c16-10-4-5-13-12(7-10)15(17-8-14(20)18-13)9-2-1-3-11(19)6-9/h4-7,11,19H,1-3,8H2,(H,18,20)","OC1CCCC(=C1)C1=NCC(=Nc2c1cc(Cl)cc2)O","IIBBLRPMXAPLMD-UHFFFAOYSA-N","InChI=1S/C15H15ClN2O2/c16-10-4-5-13-12(7-10)15(17-8-14(20)18-13)9-2-1-3-11(19)6-9/h4-7,11,19H,1-3,8H2,(H,18,20)","OC1CCCC(=C1)C1=NCC(=Nc2c1cc(Cl)cc2)O","C15H15Cl1N2O2",1.549,0,290.08220545,291.089481902,313.07142653,308.116031008,289.074928998,349.096058365999]
["BTM93253",null,null,"IIONKMQWZPSLLM-DYFOJMMBSA-N","InChI=1S/C39H47N3O5/c1-7-38(4,5)32-23-27(39(6,8-2)25-43)19-20-35(32)47-22-14-13-21-40-37(46)31-24-34(29-16-9-10-17-30(29)36(31)45)42-41-33-18-12-11-15-28(33)26(3)44/h9-12,15-20,23-24,43,45H,7-8,13-14,21-22,25H2,1-6H3,(H,40,46)/b42-41-","CCC(c1cc(ccc1OCCCCN=C(c1cc(/N=N\\c2ccccc2C(=O)C)c2c(c1O)cccc2)O)C(CO)(CC)C)(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP2C8;CYP2D6;CYP3A4",54007,"2-Naphthalenecarboxamide, 4-[(2-acetylphenyl)azo]-N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-","32180-77-1","KONWYIUWNVFTHQ-UHFFFAOYSA-N","IIONKMQWZPSLLM-DYFOJMMBSA-N","InChI=1S/C39H47N3O5/c1-7-38(4,5)32-23-27(39(6,8-2)25-43)19-20-35(32)47-22-14-13-21-40-37(46)31-24-34(29-16-9-10-17-30(29)36(31)45)42-41-33-18-12-11-15-28(33)26(3)44/h9-12,15-20,23-24,43,45H,7-8,13-14,21-22,25H2,1-6H3,(H,40,46)/b42-41-","CCC(c1cc(ccc1OCCCCN=C(c1cc(/N=N\\c2ccccc2C(=O)C)c2c(c1O)cccc2)O)C(CO)(CC)C)(C)C","IIONKMQWZPSLLM-UHFFFAOYSA-N","InChI=1S/C39H47N3O5/c1-7-38(4,5)32-23-27(39(6,8-2)25-43)19-20-35(32)47-22-14-13-21-40-37(46)31-24-34(29-16-9-10-17-30(29)36(31)45)42-41-33-18-12-11-15-28(33)26(3)44/h9-12,15-20,23-24,43,45H,7-8,13-14,21-22,25H2,1-6H3,(H,40,46)","CCC(c1cc(ccc1OCCCCN=C(c1cc(N=Nc2ccccc2C(=O)C)c2c(c1O)cccc2)O)C(CO)(CC)C)(C)C","C39H47N3O5",10.157,0,637.351571634,638.358848086,660.340792714,655.385397192,636.344295182,696.36542455]
["BTM93584",null,null,"IJGZQOAMJXRECD-UHFFFAOYSA-N","InChI=1S/C6H6Br3Cl3O/c7-1-2(10)3(11)5(12)6(9,13)4(1)8/h1-5,13H","ClC1C(Cl)C(Cl)C(C(C1Br)Br)(O)Br","BTMR1079","Hydroxylation of carbon adjacent to halogen","CYP2E1",51942,"1,2,3-tribromo-4,5,6-trichlorocyclohexane","30554-73-5","ZDEQCIGFZLZXBZ-UHFFFAOYSA-N","IJGZQOAMJXRECD-UHFFFAOYSA-N","InChI=1S/C6H6Br3Cl3O/c7-1-2(10)3(11)5(12)6(9,13)4(1)8/h1-5,13H","ClC1C(Cl)C(Cl)C(C(C1Br)Br)(O)Br","IJGZQOAMJXRECD-UHFFFAOYSA-N","InChI=1S/C6H6Br3Cl3O/c7-1-2(10)3(11)5(12)6(9,13)4(1)8/h1-5,13H","ClC1C(Cl)C(Cl)C(C(C1Br)Br)(O)Br","C6H6Br3Cl3O1",3.938,0,435.703436642,436.710713094,458.692657722,453.7372622,434.69616019,494.717289557999]
["BTM93917",null,null,"IJYUIKSYAHYZRV-UHFFFAOYSA-N","InChI=1S/C11H16N2O2/c1-6-4-9(14)5-7(2)10(6)13-11(15)8(3)12/h4-5,8,14H,12H2,1-3H3,(H,13,15)","CC(C(=O)Nc1c(C)cc(cc1C)O)N","BTMR1047;BTMR1036;BTMR1048","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of anilide;Hydroxylation of benzene on carbon para to strongly electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2E1;CYP2A6;CYP2B6;CYP2C19",58898,"TOCAINIDE HYDROCHLORIDE","35891-93-1","BUJAGSGYPOAWEI-UHFFFAOYSA-N","IJYUIKSYAHYZRV-UHFFFAOYSA-N","InChI=1S/C11H16N2O2/c1-6-4-9(14)5-7(2)10(6)13-11(15)8(3)12/h4-5,8,14H,12H2,1-3H3,(H,13,15)","CC(C(=O)Nc1c(C)cc(cc1C)O)N","IJYUIKSYAHYZRV-UHFFFAOYSA-N","InChI=1S/C11H16N2O2/c1-6-4-9(14)5-7(2)10(6)13-11(15)8(3)12/h4-5,8,14H,12H2,1-3H3,(H,13,15)","CC(C(=O)Nc1c(C)cc(cc1C)O)N","C11H16N2O2",0.744,0,208.121177772,209.128454224,231.110398852,226.15500333,207.11390132,267.135030688]
["BTM94251",null,null,"IKPVPZXZFGBFBC-UHFFFAOYSA-N","InChI=1S/C24H30O3S/c1-22(2)13-14-23(3,4)20-15-17(9-12-19(20)22)24(5)21(27-24)16-7-10-18(11-8-16)28(6,25)26/h7-12,15,21H,13-14H2,1-6H3","CC1(OC1c1ccc(cc1)S(=O)(=O)C)c1ccc2c(c1)C(C)(C)CCC2(C)C","BTMR0109","Epoxidation of alkene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",4272,"SUMAROTENE","105687-93-2","AUCWKKVIBKHRED-UHFFFAOYSA-N","IKPVPZXZFGBFBC-UHFFFAOYSA-N","InChI=1S/C24H30O3S/c1-22(2)13-14-23(3,4)20-15-17(9-12-19(20)22)24(5)21(27-24)16-7-10-18(11-8-16)28(6,25)26/h7-12,15,21H,13-14H2,1-6H3","CC1(OC1c1ccc(cc1)S(=O)(=O)C)c1ccc2c(c1)C(C)(C)CCC2(C)C","IKPVPZXZFGBFBC-UHFFFAOYSA-N","InChI=1S/C24H30O3S/c1-22(2)13-14-23(3,4)20-15-17(9-12-19(20)22)24(5)21(27-24)16-7-10-18(11-8-16)28(6,25)26/h7-12,15,21H,13-14H2,1-6H3","CC1(OC1c1ccc(cc1)S(=O)(=O)C)c1ccc2c(c1)C(C)(C)CCC2(C)C","C24H30O3S1",6.361,0,398.19156555,399.198842002,421.18078663,416.225391108,397.184289098,457.205418465999]
["BTM94581",null,null,"ILHCGZPGKQBDKP-UHFFFAOYSA-N","InChI=1S/C35H45Cl2NO7/c1-33-11-9-25(39)18-23(33)5-8-27-28-10-12-35(44,34(28,2)20-29(41)32(27)33)30(42)21-45-31(43)19-26(40)17-22-3-6-24(7-4-22)38(15-13-36)16-14-37/h3-4,6-7,9,11,18,26-29,32,40-41,44H,5,8,10,12-17,19-21H2,1-2H3","ClCCN(c1ccc(cc1)CC(CC(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)O)CCCl","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP3A4",49729,"Prednimustine","29069-24-7","HFVNWDWLWUCIHC-UHFFFAOYSA-N","ILHCGZPGKQBDKP-UHFFFAOYSA-N","InChI=1S/C35H45Cl2NO7/c1-33-11-9-25(39)18-23(33)5-8-27-28-10-12-35(44,34(28,2)20-29(41)32(27)33)30(42)21-45-31(43)19-26(40)17-22-3-6-24(7-4-22)38(15-13-36)16-14-37/h3-4,6-7,9,11,18,26-29,32,40-41,44H,5,8,10,12-17,19-21H2,1-2H3","ClCCN(c1ccc(cc1)CC(CC(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)O)CCCl","ILHCGZPGKQBDKP-UHFFFAOYSA-N","InChI=1S/C35H45Cl2NO7/c1-33-11-9-25(39)18-23(33)5-8-27-28-10-12-35(44,34(28,2)20-29(41)32(27)33)30(42)21-45-31(43)19-26(40)17-22-3-6-24(7-4-22)38(15-13-36)16-14-37/h3-4,6-7,9,11,18,26-29,32,40-41,44H,5,8,10,12-17,19-21H2,1-2H3","ClCCN(c1ccc(cc1)CC(CC(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)O)CCCl","C35H45Cl2N1O7",4.09699999999999,0,661.25730821,662.264584662,684.24652929,679.291133768,660.250031758,720.271161125999]
["BTM94912",null,null,"IMAAHUQUTCULFN-UHFFFAOYSA-N","InChI=1S/C24H26O/c1-16-12-13-20(14-17(16)2)22(19-8-5-4-6-9-19)15-18(3)21-10-7-11-23-24(21)25-23/h4-14,18,22-24H,15H2,1-3H3","CC(C1=CC=CC2C1O2)CC(c1ccc(c(c1)C)C)c1ccccc1","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",82519,"4-(1,3-diphenylbutyl)-o-xylene","56525-86-1","LWURZOGQVAFYIE-UHFFFAOYSA-N","IMAAHUQUTCULFN-UHFFFAOYSA-N","InChI=1S/C24H26O/c1-16-12-13-20(14-17(16)2)22(19-8-5-4-6-9-19)15-18(3)21-10-7-11-23-24(21)25-23/h4-14,18,22-24H,15H2,1-3H3","CC(C1=CC=CC2C1O2)CC(c1ccc(c(c1)C)C)c1ccccc1","IMAAHUQUTCULFN-UHFFFAOYSA-N","InChI=1S/C24H26O/c1-16-12-13-20(14-17(16)2)22(19-8-5-4-6-9-19)15-18(3)21-10-7-11-23-24(21)25-23/h4-14,18,22-24H,15H2,1-3H3","CC(C1=CC=CC2C1O2)CC(c1ccc(c(c1)C)C)c1ccccc1","C24H26O1",5.87499999999999,0,330.198365452,331.205641904,353.187586532,348.23219101,329.191089,389.212218368]
["BTM94937",null,null,"IMBWZADJDVNMOM-UHFFFAOYSA-N","InChI=1S/C27H36ClFO6/c1-14-9-16-17-11-26(29,34)19-10-15(30)7-8-25(19,6)27(17,28)20(32)12-24(16,5)21(14)18(31)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,20-21,32,34H,9,11-13H2,1-6H3","O=C1C=CC2(C(=C1)C(O)(F)CC1C2(Cl)C(O)CC2(C1CC(C2C(=O)COC(=O)C(C)(C)C)C)C)C","BTMR1057","Hydroxylation of carbon gamma to conjugated carbonyl","CYP3A4","56463;56464","Clocortolone pivalate","34097-16-0","SXYZQZLHAIHKKY-UHFFFAOYSA-N","IMBWZADJDVNMOM-UHFFFAOYSA-N","InChI=1S/C27H36ClFO6/c1-14-9-16-17-11-26(29,34)19-10-15(30)7-8-25(19,6)27(17,28)20(32)12-24(16,5)21(14)18(31)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,20-21,32,34H,9,11-13H2,1-6H3","O=C1C=CC2(C(=C1)C(O)(F)CC1C2(Cl)C(O)CC2(C1CC(C2C(=O)COC(=O)C(C)(C)C)C)C)C","IMBWZADJDVNMOM-UHFFFAOYSA-N","InChI=1S/C27H36ClFO6/c1-14-9-16-17-11-26(29,34)19-10-15(30)7-8-25(19,6)27(17,28)20(32)12-24(16,5)21(14)18(31)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,20-21,32,34H,9,11-13H2,1-6H3","O=C1C=CC2(C(=C1)C(O)(F)CC1C2(Cl)C(O)CC2(C1CC(C2C(=O)COC(=O)C(C)(C)C)C)C)C","C27H36Cl1F1O6",2.895,0,510.218444782,511.225721234,533.207665862,528.25227034,509.21116833,569.232297698]
["BTM95264",null,null,"IMSNGYIQATXGFG-UHFFFAOYSA-N","InChI=1S/C13H8Cl3NO3/c14-10-4-2-8(12(16)13(10)18)5-7-1-3-9(17(19)20)6-11(7)15/h1-4,6,18H,5H2","Clc1cc(ccc1Cc1ccc(c(c1Cl)O)Cl)N(=O)=O","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",72074,"2-Chloro-1-((2,4-dichlorophenyl)methyl)-4-nitrobenzene","50274-96-9","CVIPZLAFYGJMQY-UHFFFAOYSA-N","IMSNGYIQATXGFG-UHFFFAOYSA-N","InChI=1S/C13H8Cl3NO3/c14-10-4-2-8(12(16)13(10)18)5-7-1-3-9(17(19)20)6-11(7)15/h1-4,6,18H,5H2","Clc1cc(ccc1Cc1ccc(c(c1Cl)O)Cl)[N+](=O)[O-]","IMSNGYIQATXGFG-UHFFFAOYSA-N","InChI=1S/C13H8Cl3NO3/c14-10-4-2-8(12(16)13(10)18)5-7-1-3-9(17(19)20)6-11(7)15/h1-4,6,18H,5H2","Clc1cc(ccc1Cc1ccc(c(c1Cl)O)Cl)[N+](=O)[O-]","C13H8Cl3N1O3",5.129,0,330.956976256,331.964252708,353.946197336,348.990801814,329.949699804,389.970829172]
["BTM95595",null,null,"INJZFXRJGMJHDA-UHFFFAOYSA-N","InChI=1S/C48H42O6Si4/c49-55(39-23-8-1-9-24-39,40-25-10-2-11-26-40)52-57(42-29-14-4-15-30-42,43-31-16-5-17-32-43)54-58(44-33-18-6-19-34-44,45-35-20-7-21-36-45)53-56(50,41-27-12-3-13-28-41)47-38-22-37-46-48(47)51-46/h1-38,46,48-50H","O[Si](C1=CC=CC2C1O2)(c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)O","BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",31981,"Octaphenyltetrasiloxane-1,7-diol","18840-65-8","ODCVZHDUAQFKHJ-UHFFFAOYSA-N","INJZFXRJGMJHDA-UHFFFAOYSA-N","InChI=1S/C48H42O6Si4/c49-55(39-23-8-1-9-24-39,40-25-10-2-11-26-40)52-57(42-29-14-4-15-30-42,43-31-16-5-17-32-43)54-58(44-33-18-6-19-34-44,45-35-20-7-21-36-45)53-56(50,41-27-12-3-13-28-41)47-38-22-37-46-48(47)51-46/h1-38,46,48-50H","O[Si](C1=CC=CC2C1O2)(c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)O","INJZFXRJGMJHDA-UHFFFAOYSA-N","InChI=1S/C48H42O6Si4/c49-55(39-23-8-1-9-24-39,40-25-10-2-11-26-40)52-57(42-29-14-4-15-30-42,43-31-16-5-17-32-43)54-58(44-33-18-6-19-34-44,45-35-20-7-21-36-45)53-56(50,41-27-12-3-13-28-41)47-38-22-37-46-48(47)51-46/h1-38,46,48-50H","O[Si](C1=CC=CC2C1O2)(c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)O","C48H42O6Si4",13.4469999999999,0,826.205845024,827.213121476,849.195066104,844.239670582,825.198568572,885.21969794]
["BTM95923",null,null,"IOBHCAJEXQETPD-UHFFFAOYSA-N","InChI=1S/C7H6ClFO/c1-3-2-4(8)6-7(10-6)5(3)9/h2,6-7H,1H3","ClC1=CC(=C(C2C1O2)F)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2E1;CYP3A4",68603,"5-chloro-2-fluorotoluene","452-66-4","JOXXHDGUTVUBDL-UHFFFAOYSA-N","IOBHCAJEXQETPD-UHFFFAOYSA-N","InChI=1S/C7H6ClFO/c1-3-2-4(8)6-7(10-6)5(3)9/h2,6-7H,1H3","ClC1=CC(=C(C2C1O2)F)C","IOBHCAJEXQETPD-UHFFFAOYSA-N","InChI=1S/C7H6ClFO/c1-3-2-4(8)6-7(10-6)5(3)9/h2,6-7H,1H3","ClC1=CC(=C(C2C1O2)F)C","C7H6Cl1F1O1",0.892,0,160.009120722,161.016397174,182.998341802,178.04294628,159.00184427,219.022973638]
["BTM96254",null,null,"IOSDKBUDKRBDER-UHFFFAOYSA-N","InChI=1S/C25H20ClN3O4/c1-14-11-16(26)13-20(30)22(14)28-29-23-17-8-4-3-7-15(17)12-18(24(23)31)25(32)27-19-9-5-6-10-21(19)33-2/h3-13,23,30H,1-2H3,(H,27,32)","COc1ccccc1N=C(C1=Cc2ccccc2C(C1=O)N=Nc1c(C)cc(cc1O)Cl)O","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2B6;CYP2C9;CYP2C19;CYP3A4",100232,"2-Naphthalenecarboxamide, 4-[(4-chloro-2-methylphenyl)azo]-3-hydroxy-N-(2-methoxyphenyl)-","67599-18-2","CHAQYCYCELYYQA-UHFFFAOYSA-N","IOSDKBUDKRBDER-UHFFFAOYSA-N","InChI=1S/C25H20ClN3O4/c1-14-11-16(26)13-20(30)22(14)28-29-23-17-8-4-3-7-15(17)12-18(24(23)31)25(32)27-19-9-5-6-10-21(19)33-2/h3-13,23,30H,1-2H3,(H,27,32)","COc1ccccc1N=C(C1=Cc2ccccc2C(C1=O)N=Nc1c(C)cc(cc1O)Cl)O","IOSDKBUDKRBDER-UHFFFAOYSA-N","InChI=1S/C25H20ClN3O4/c1-14-11-16(26)13-20(30)22(14)28-29-23-17-8-4-3-7-15(17)12-18(24(23)31)25(32)27-19-9-5-6-10-21(19)33-2/h3-13,23,30H,1-2H3,(H,27,32)","COc1ccccc1N=C(C1=Cc2ccccc2C(C1=O)N=Nc1c(C)cc(cc1O)Cl)O","C25H20Cl1N3O4",5.737,0,461.11423386,462.121510312,484.10345494,479.148059418,460.106957408,520.128086775999]
["BTM96587",null,null,"IPJUBLBQEKAVKB-QNEJGDQOSA-N","InChI=1S/C28H35BrN6O11/c1-5-8-26(38)45-11-9-33(10-12-46-28(39)24(37)6-2)22-15-20(30-17(4)36)21(16-25(22)44-7-3)31-32-27-19(29)13-18(34(40)41)14-23(27)35(42)43/h13-16,24,37H,5-12H2,1-4H3,(H,30,36)/b32-31+","CCCC(=O)OCCN(c1cc(N=C(O)C)c(cc1OCC)/N=N/c1c(Br)cc(cc1N(=O)=O)N(=O)=O)CCOC(=O)C(CC)O","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP2A6;CYP2C8;CYP2C9;CYP2D6;CYP3A4",36935,"[[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl]imino]diethylene dibutyrate","21615-32-7","VJADXSDIUFPTKO-UHFFFAOYSA-N","IPJUBLBQEKAVKB-QNEJGDQOSA-N","InChI=1S/C28H35BrN6O11/c1-5-8-26(38)45-11-9-33(10-12-46-28(39)24(37)6-2)22-15-20(30-17(4)36)21(16-25(22)44-7-3)31-32-27-19(29)13-18(34(40)41)14-23(27)35(42)43/h13-16,24,37H,5-12H2,1-4H3,(H,30,36)/b32-31+","CCCC(=O)OCCN(c1cc(N=C(O)C)c(cc1OCC)/N=N/c1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CCOC(=O)C(CC)O","IPJUBLBQEKAVKB-UHFFFAOYSA-N","InChI=1S/C28H35BrN6O11/c1-5-8-26(38)45-11-9-33(10-12-46-28(39)24(37)6-2)22-15-20(30-17(4)36)21(16-25(22)44-7-3)31-32-27-19(29)13-18(34(40)41)14-23(27)35(42)43/h13-16,24,37H,5-12H2,1-4H3,(H,30,36)","CCCC(=O)OCCN(c1cc(N=C(O)C)c(cc1OCC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CCOC(=O)C(CC)O","C28H35Br1N6O11",5.556,0,710.1547189,711.161995352,733.14393998,728.188544458,709.147442448,769.168571815999]
["BTM96914",null,null,"IQCKBHORCUSBDL-UHFFFAOYSA-N","InChI=1S/C8H6ClNO5/c1-15-8(12)6-4(9)2-3-5(7(6)11)10(13)14/h2-3,11H,1H3","COC(=O)c1c(Cl)ccc(c1O)N(=O)=O","BTMR1045;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2E1",93387,"Benzoic acid, 2-chloro-5-nitro-, methyl ester","6307-82-0","VCYWZLGOWNCJNJ-UHFFFAOYSA-N","IQCKBHORCUSBDL-UHFFFAOYSA-N","InChI=1S/C8H6ClNO5/c1-15-8(12)6-4(9)2-3-5(7(6)11)10(13)14/h2-3,11H,1H3","COC(=O)c1c(Cl)ccc(c1O)[N+](=O)[O-]","IQCKBHORCUSBDL-UHFFFAOYSA-N","InChI=1S/C8H6ClNO5/c1-15-8(12)6-4(9)2-3-5(7(6)11)10(13)14/h2-3,11H,1H3","COC(=O)c1c(Cl)ccc(c1O)[N+](=O)[O-]","C8H6Cl1N1O5",3.35299999999999,0,230.993450012,232.000726464,253.982671092,249.02727557,229.98617356,290.007302928]
["BTM97246",null,null,"IQSYJDZOEITIFO-UHFFFAOYSA-N","InChI=1S/C40H52ClN5O8/c1-44-37-34(38(50)45(2)40(44)52)46(26-43-37)33(35(48)27-18-20-28(53-3)21-19-27)36(49)31-30(41)23-22-29(32(31)42)39(51)54-25-17-15-13-11-9-7-5-4-6-8-10-12-14-16-24-47/h18-23,26,33,47H,4-17,24-25,42H2,1-3H3","OCCCCCCCCCCCCCCCCOC(=O)c1ccc(c(c1N)C(=O)C(n1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)c1ccc(cc1)OC)Cl","BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP3A4",90314,"Hexadecyl 4-chloro-3-[3-(4-methoxyphenyl)-1,3-dioxo-2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl]anthranilate","61526-69-0","OFKODGKYJDOSSO-UHFFFAOYSA-N","IQSYJDZOEITIFO-UHFFFAOYSA-N","InChI=1S/C40H52ClN5O8/c1-44-37-34(38(50)45(2)40(44)52)46(26-43-37)33(35(48)27-18-20-28(53-3)21-19-27)36(49)31-30(41)23-22-29(32(31)42)39(51)54-25-17-15-13-11-9-7-5-4-6-8-10-12-14-16-24-47/h18-23,26,33,47H,4-17,24-25,42H2,1-3H3","OCCCCCCCCCCCCCCCCOC(=O)c1ccc(c(c1N)C(=O)C(n1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)c1ccc(cc1)OC)Cl","IQSYJDZOEITIFO-UHFFFAOYSA-N","InChI=1S/C40H52ClN5O8/c1-44-37-34(38(50)45(2)40(44)52)46(26-43-37)33(35(48)27-18-20-28(53-3)21-19-27)36(49)31-30(41)23-22-29(32(31)42)39(51)54-25-17-15-13-11-9-7-5-4-6-8-10-12-14-16-24-47/h18-23,26,33,47H,4-17,24-25,42H2,1-3H3","OCCCCCCCCCCCCCCCCOC(=O)c1ccc(c(c1N)C(=O)C(n1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)c1ccc(cc1)OC)Cl","C40H52Cl1N5O8",11.6459999999999,0,765.350441384,766.357717836,788.339662464,783.384266942,764.343164932,824.364294299999]
["BTM97578",null,null,"IRLSONJOPIMWEE-UHFFFAOYSA-N","InChI=1S/C11H13N3O2/c1-7-8(2)12-14(11(7)15)10-5-3-9(13-16)4-6-10/h3-7,13,16H,1-2H3","ONc1ccc(cc1)N1N=C(C(C1=O)C)C","BTMR0042;BTMR1103","N-Hydroxylation of primary arylamine;N-Hydroxylation of aniline to hydroxylamine","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4;CYP2C8",50271,"2-(4-aminophenyl)-2,4-dihydro-4,5-dimethyl-3H-pyrazol-3-one","29458-30-8","UOCOWPDBMOCDPI-UHFFFAOYSA-N","IRLSONJOPIMWEE-UHFFFAOYSA-N","InChI=1S/C11H13N3O2/c1-7-8(2)12-14(11(7)15)10-5-3-9(13-16)4-6-10/h3-7,13,16H,1-2H3","ONc1ccc(cc1)N1N=C(C(C1=O)C)C","IRLSONJOPIMWEE-UHFFFAOYSA-N","InChI=1S/C11H13N3O2/c1-7-8(2)12-14(11(7)15)10-5-3-9(13-16)4-6-10/h3-7,13,16H,1-2H3","ONc1ccc(cc1)N1N=C(C(C1=O)C)C","C11H13N3O2",1.013,0,219.100776686,220.108053138,242.089997766,237.134602244,218.093500234,278.114629602]
["BTM97904",null,null,"ISDSAXOBSHJINE-RIJBWFKDSA-N","InChI=1S/C34H29N11O7/c1-16-29(32(49)44(42-16)21-7-3-18(35)4-8-21)41-39-26-15-22(46)9-10-23(26)31(48)37-20-6-11-25(24(14-20)34(51)52)38-40-30-17(2)43-45(33(30)50)27-12-5-19(36)13-28(27)47/h3-15,29-30,46-47H,35-36H2,1-2H3,(H,37,48)(H,51,52)/b40-38+,41-39?","Nc1ccc(cc1)N1N=C(C(C1=O)N=Nc1cc(O)ccc1C(=Nc1ccc(c(c1)C(=O)O)/N=N/C1C(=NN(C1=O)c1ccc(cc1O)N)C)O)C","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP2C8;CYP2C9;CYP3A4",126385,"2-[[1-(4-aminophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-5-[[2-[[1-(4-aminophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-4-hydroxybenzoyl]amino]benzoic acid","84963-13-3","MKBSTXWFJZHRPL-UHFFFAOYSA-N","ISDSAXOBSHJINE-RIJBWFKDSA-N","InChI=1S/C34H29N11O7/c1-16-29(32(49)44(42-16)21-7-3-18(35)4-8-21)41-39-26-15-22(46)9-10-23(26)31(48)37-20-6-11-25(24(14-20)34(51)52)38-40-30-17(2)43-45(33(30)50)27-12-5-19(36)13-28(27)47/h3-15,29-30,46-47H,35-36H2,1-2H3,(H,37,48)(H,51,52)/b40-38+,41-39?","Nc1ccc(cc1)N1N=C(C(C1=O)N=Nc1cc(O)ccc1C(=Nc1ccc(c(c1)C(=O)O)/N=N/C1C(=NN(C1=O)c1ccc(cc1O)N)C)O)C","ISDSAXOBSHJINE-UHFFFAOYSA-N","InChI=1S/C34H29N11O7/c1-16-29(32(49)44(42-16)21-7-3-18(35)4-8-21)41-39-26-15-22(46)9-10-23(26)31(48)37-20-6-11-25(24(14-20)34(51)52)38-40-30-17(2)43-45(33(30)50)27-12-5-19(36)13-28(27)47/h3-15,29-30,46-47H,35-36H2,1-2H3,(H,37,48)(H,51,52)","Nc1ccc(cc1)N1N=C(C(C1=O)N=Nc1cc(O)ccc1C(=Nc1ccc(c(c1)C(=O)O)N=NC1C(=NN(C1=O)c1ccc(cc1O)N)C)O)C","C34H29N11O7",3.554,0,703.225142378,704.23241883,726.214363458,721.258967936,702.217865926,762.238995294]
["BTM98234",null,null,"ISVYBNGVAGDAHA-UHFFFAOYSA-N","InChI=1S/C13H28N2O/c1-12(2)9-11(10-13(3,4)15-12)14-7-5-6-8-16/h11,14-16H,5-10H2,1-4H3","OCCCCNC1CC(C)(C)NC(C1)(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP2D6;CYP3A4",59247,"N-butyl-2,2,6,6-tetramethylpiperidin-4-amine","36177-92-1","FDAKZQLBIFPGSV-UHFFFAOYSA-N","ISVYBNGVAGDAHA-UHFFFAOYSA-N","InChI=1S/C13H28N2O/c1-12(2)9-11(10-13(3,4)15-12)14-7-5-6-8-16/h11,14-16H,5-10H2,1-4H3","OCCCCNC1CC(C)(C)NC(C1)(C)C","ISVYBNGVAGDAHA-UHFFFAOYSA-N","InChI=1S/C13H28N2O/c1-12(2)9-11(10-13(3,4)15-12)14-7-5-6-8-16/h11,14-16H,5-10H2,1-4H3","OCCCCNC1CC(C)(C)NC(C1)(C)C","C13H28N2O1",1.742,0,228.220163536,229.227439988,251.209384616,246.253989094,227.212887084,287.234016452]
["BTM98560",null,null,"ITPDTZFNZXBWLC-UHFFFAOYSA-N","InChI=1S/C15H19NO6/c1-15(10-22-15)14(20)21-9-12(17)7-16(8-13(18)19)11-5-3-2-4-6-11/h2-6,12,17H,7-10H2,1H3,(H,18,19)","OC(CN(c1ccccc1)CC(=O)O)COC(=O)C1(C)OC1","BTMR0109","Epoxidation of alkene","CYP2C9;CYP2D6;CYP3A4",70831,"N-[2-hydroxy-3-[(2-methyl-1-oxoallyl)oxy]propyl]-N-phenylglycine","4896-81-5","GPLACOONWGSIIP-UHFFFAOYSA-N","ITPDTZFNZXBWLC-UHFFFAOYSA-N","InChI=1S/C15H19NO6/c1-15(10-22-15)14(20)21-9-12(17)7-16(8-13(18)19)11-5-3-2-4-6-11/h2-6,12,17H,7-10H2,1H3,(H,18,19)","OC(CN(c1ccccc1)CC(=O)O)COC(=O)C1(C)OC1","ITPDTZFNZXBWLC-UHFFFAOYSA-N","InChI=1S/C15H19NO6/c1-15(10-22-15)14(20)21-9-12(17)7-16(8-13(18)19)11-5-3-2-4-6-11/h2-6,12,17H,7-10H2,1H3,(H,18,19)","OC(CN(c1ccccc1)CC(=O)O)COC(=O)C1(C)OC1","C15H19N1O6",0.456999999999999,0,309.121237338,310.12851379,332.110458418,327.155062896,308.113960886,368.135090254]
["BTM98892",null,null,"IUGCTJQHUQRUSO-UHFFFAOYSA-N","InChI=1S/C8H5Cl3O2/c9-3-7(13)8-5(11)1-4(10)2-6(8)12/h1-2,12H,3H2","ClCC(=O)c1c(O)cc(cc1Cl)Cl","BTMR1045;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2E1",66881,"2,2',4'-Trichloroacetophenone","4252-78-2","VYWPPRLJNVHPEU-UHFFFAOYSA-N","IUGCTJQHUQRUSO-UHFFFAOYSA-N","InChI=1S/C8H5Cl3O2/c9-3-7(13)8-5(11)1-4(10)2-6(8)12/h1-2,12H,3H2","ClCC(=O)c1c(O)cc(cc1Cl)Cl","IUGCTJQHUQRUSO-UHFFFAOYSA-N","InChI=1S/C8H5Cl3O2/c9-3-7(13)8-5(11)1-4(10)2-6(8)12/h1-2,12H,3H2","ClCC(=O)c1c(O)cc(cc1Cl)Cl","C8H5Cl3O2",3.403,0,237.93551253,238.942788982,260.92473361,255.969338088,236.928236078,296.949365446]
["BTM98918",null,null,"IUHSPSQJVCBJCC-UHFFFAOYSA-N","InChI=1S/C15H25N3O5/c1-3-23-15(21)13-17-12-8(14(20)18-13)4-7-5-11(22-2)10(19)6-9(7)16-12/h7-13,16-17,19H,3-6H2,1-2H3,(H,18,20)","CCOC(=O)C1NC2NC3CC(O)C(CC3CC2C(=N1)O)OC","BTMR1129","O-Dealkylation of dialkylether","CYP3A4",80387,"CP-32,387","55149-05-8","KIDJDJMACBOHKQ-UHFFFAOYSA-N","IUHSPSQJVCBJCC-UHFFFAOYSA-N","InChI=1S/C15H25N3O5/c1-3-23-15(21)13-17-12-8(14(20)18-13)4-7-5-11(22-2)10(19)6-9(7)16-12/h7-13,16-17,19H,3-6H2,1-2H3,(H,18,20)","CCOC(=O)C1NC2NC3CC(O)C(CC3CC2C(=N1)O)OC","IUHSPSQJVCBJCC-UHFFFAOYSA-N","InChI=1S/C15H25N3O5/c1-3-23-15(21)13-17-12-8(14(20)18-13)4-7-5-11(22-2)10(19)6-9(7)16-12/h7-13,16-17,19H,3-6H2,1-2H3,(H,18,20)","CCOC(=O)C1NC2NC3CC(O)C(CC3CC2C(=N1)O)OC","C15H25N3O5",-0.753999999999999,0,327.17942093,328.186697382,350.16864201,345.213246488,326.172144478,386.193273845999]
["BTM99247",null,null,"IUYASUOJNSTPMV-UHFFFAOYSA-N","InChI=1S/C38H48N2O8/c1-9-30(48-31-20-19-26(38(7,11-3)23-41)22-28(31)37(5,6)10-2)35(44)39-27-16-14-15-25(21-27)33(43)34(47-24(4)42)36(45)40-29-17-12-13-18-32(29)46-8/h12-22,30,34,41H,9-11,23H2,1-8H3,(H,39,44)(H,40,45)","CCC(C(=Nc1cccc(c1)C(=O)C(C(=Nc1ccccc1OC)O)OC(=O)C)O)Oc1ccc(cc1C(CC)(C)C)C(CO)(CC)C","BTMR1061","Hydroxylation of terminal methyl","CYP2C8;CYP2D6;CYP3A4",93359,"2-[3-[2-(2,4-di-tert-pentyl)phenoxy]butyrylamino]phenyl]-1-[N-(2-methoxyphenyl)carbamoyl]-2-oxoethyl acetate","63059-53-0","OPZPPMXBESQJPI-UHFFFAOYSA-N","IUYASUOJNSTPMV-UHFFFAOYSA-N","InChI=1S/C38H48N2O8/c1-9-30(48-31-20-19-26(38(7,11-3)23-41)22-28(31)37(5,6)10-2)35(44)39-27-16-14-15-25(21-27)33(43)34(47-24(4)42)36(45)40-29-17-12-13-18-32(29)46-8/h12-22,30,34,41H,9-11,23H2,1-8H3,(H,39,44)(H,40,45)","CCC(C(=Nc1cccc(c1)C(=O)C(C(=Nc1ccccc1OC)O)OC(=O)C)O)Oc1ccc(cc1C(CC)(C)C)C(CO)(CC)C","IUYASUOJNSTPMV-UHFFFAOYSA-N","InChI=1S/C38H48N2O8/c1-9-30(48-31-20-19-26(38(7,11-3)23-41)22-28(31)37(5,6)10-2)35(44)39-27-16-14-15-25(21-27)33(43)34(47-24(4)42)36(45)40-29-17-12-13-18-32(29)46-8/h12-22,30,34,41H,9-11,23H2,1-8H3,(H,39,44)(H,40,45)","CCC(C(=Nc1cccc(c1)C(=O)C(C(=Nc1ccccc1OC)O)OC(=O)C)O)Oc1ccc(cc1C(CC)(C)C)C(CO)(CC)C","C38H48N2O8",6.846,0,660.341066516,661.348342968,683.330287596,678.374892074,659.333790064,719.354919432]
["BTM99583",null,null,"IVRHOJUDNDUIOL-UHFFFAOYSA-N","InChI=1S/C15H22O/c1-3-13(16)9-8-12-10-11(2)14-6-4-5-7-15(12)14/h4-7,11-13,16H,3,8-10H2,1-2H3","CCC(CCC1CC(c2c1cccc2)C)O","BTMR1072","Hydroxylation of antepenultimate aliphatic secondary carbon","CYP1A2;CYP2E1",128658,"1-methyl-3-pentylindan","85721-18-2","WYJGPGQXRYNHKF-UHFFFAOYSA-N","IVRHOJUDNDUIOL-UHFFFAOYSA-N","InChI=1S/C15H22O/c1-3-13(16)9-8-12-10-11(2)14-6-4-5-7-15(12)14/h4-7,11-13,16H,3,8-10H2,1-2H3","CCC(CCC1CC(c2c1cccc2)C)O","IVRHOJUDNDUIOL-UHFFFAOYSA-N","InChI=1S/C15H22O/c1-3-13(16)9-8-12-10-11(2)14-6-4-5-7-15(12)14/h4-7,11-13,16H,3,8-10H2,1-2H3","CCC(CCC1CC(c2c1cccc2)C)O","C15H22O1",4.114,0,218.167065324,219.174341776,241.156286404,236.200890882,217.159788872,277.18091824]
["BTM99916",null,null,"IWJGPQKNYVARAJ-ZOFXZNKMSA-N","InChI=1S/C34H30N6O8S2/c1-17-11-19(4-9-27(17)37-39-31-30(50(46,47)48)15-22-13-23(35)7-8-25(22)33(31)41)20-5-10-28(18(2)12-20)38-40-32-29(49(43,44)45)14-21-3-6-24(36)16-26(21)34(32)42/h3-16,31-32,34,42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)/b39-37?,40-38+","OS(=O)(=O)C1=Cc2cc(N)ccc2C(=O)C1N=Nc1ccc(cc1C)c1ccc(c(c1)C)/N=N/C1C(O)c2cc(N)ccc2C=C1S(=O)(=O)O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",98846,"Disodium 6-amino-3-[[4'-[(6-amino-1-hydroxy-3-sulphonato-2-naphthyl)azo]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]azo]-4-hydroxynaphthalene-2-sulphonate","66214-52-6","DKEUAXNWMZGRMF-UHFFFAOYSA-N","IWJGPQKNYVARAJ-ZOFXZNKMSA-N","InChI=1S/C34H30N6O8S2/c1-17-11-19(4-9-27(17)37-39-31-30(50(46,47)48)15-22-13-23(35)7-8-25(22)33(31)41)20-5-10-28(18(2)12-20)38-40-32-29(49(43,44)45)14-21-3-6-24(36)16-26(21)34(32)42/h3-16,31-32,34,42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)/b39-37?,40-38+","OS(=O)(=O)C1=Cc2cc(N)ccc2C(=O)C1N=Nc1ccc(cc1C)c1ccc(c(c1)C)/N=N/C1C(O)c2cc(N)ccc2C=C1S(=O)(=O)O","IWJGPQKNYVARAJ-UHFFFAOYSA-N","InChI=1S/C34H30N6O8S2/c1-17-11-19(4-9-27(17)37-39-31-30(50(46,47)48)15-22-13-23(35)7-8-25(22)33(31)41)20-5-10-28(18(2)12-20)38-40-32-29(49(43,44)45)14-21-3-6-24(36)16-26(21)34(32)42/h3-16,31-32,34,42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)","OS(=O)(=O)C1=Cc2cc(N)ccc2C(=O)C1N=Nc1ccc(cc1C)c1ccc(c(c1)C)N=NC1C(O)c2cc(N)ccc2C=C1S(=O)(=O)O","C34H30N6O8S2",2.93099999999999,0,714.15665344,715.163929892,737.14587452,732.190478998,713.149376988,773.170506355999]
["BTM100246","4-dimethylaminobutan-2-ol",null,"IXAXPXLEJPTDGO-UHFFFAOYSA-N","InChI=1S/C6H15NO/c1-6(8)4-5-7(2)3/h6,8H,4-5H2,1-3H3","CN(CCC(O)C)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2A6;CYP2B6;CYP2C9;CYP2D6;CYP2E1;CYP3A4",134812,"N,N-dimethylbutylamine","927-62-8","DJEQZVQFEPKLOY-UHFFFAOYSA-N","IXAXPXLEJPTDGO-UHFFFAOYSA-N","InChI=1S/C6H15NO/c1-6(8)4-5-7(2)3/h6,8H,4-5H2,1-3H3","CN(CCC(O)C)C","IXAXPXLEJPTDGO-UHFFFAOYSA-N","InChI=1S/C6H15NO/c1-6(8)4-5-7(2)3/h6,8H,4-5H2,1-3H3","CN(CCC(O)C)C","C6H15N1O1",0.171999999999999,0,117.11536411,118.122640562,140.10458519,135.149189668,116.108087658,176.129217026]
["BTM100577",null,null,"IXRPJGVQBSXAHJ-UHFFFAOYSA-N","InChI=1S/C16H34N2O/c1-13(18-14-9-7-6-8-10-14)11-15(2,3)17-12-16(4,5)19/h13-14,17-19H,6-12H2,1-5H3","CC(CC(NCC(O)(C)C)(C)C)NC1CCCCC1","BTMR1075;BTMR0053","Hydroxylation of penultimate aliphatic tertiary carbon;Hydroxylation of alkyl methine","CYP2B6;CYP2D6;CYP3A4",101766,"N4-cyclohexyl-2-methyl-N2-(2-methylpropyl)pentane-2,4-diamine","67990-16-3","ZYRAUVPYOBILQC-UHFFFAOYSA-N","IXRPJGVQBSXAHJ-UHFFFAOYSA-N","InChI=1S/C16H34N2O/c1-13(18-14-9-7-6-8-10-14)11-15(2,3)17-12-16(4,5)19/h13-14,17-19H,6-12H2,1-5H3","CC(CC(NCC(O)(C)C)(C)C)NC1CCCCC1","IXRPJGVQBSXAHJ-UHFFFAOYSA-N","InChI=1S/C16H34N2O/c1-13(18-14-9-7-6-8-10-14)11-15(2,3)17-12-16(4,5)19/h13-14,17-19H,6-12H2,1-5H3","CC(CC(NCC(O)(C)C)(C)C)NC1CCCCC1","C16H34N2O1",3.129,0,270.267113728,271.27439018,293.256334808,288.300939286,269.259837276,329.280966643999]
["BTM100906","4-[12,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one",null,"IYJMSDVSVHDVGT-UHFFFAOYSA-N","InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3","COC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1CCC2(C(C1)CCC1C2CC(O)C2(C1(O)CCC2C1=CC(=O)OC1)C)C","BTMR1129","O-Dealkylation of dialkylether","CYP3A4",74277,"Card-20(22)-enolide, 3-[(O-2,6-dideoxy-3,4-di-O-methyl-ß-d-ribo-hexopyranosyl-(1?4)-O-2,6-dideoxy-ß-d-ribo-hexopyranosyl-(1?4)-2,6-dideoxy-ß-d-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3ß,5ß,12ß)-","51740-66-0","NWWMTMVMHKTERH-UHFFFAOYSA-N","IYJMSDVSVHDVGT-UHFFFAOYSA-N","InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3","COC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1CCC2(C(C1)CCC1C2CC(O)C2(C1(O)CCC2C1=CC(=O)OC1)C)C","IYJMSDVSVHDVGT-UHFFFAOYSA-N","InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3","COC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1CCC2(C(C1)CCC1C2CC(O)C2(C1(O)CCC2C1=CC(=O)OC1)C)C","C42H66O14",2.264,0,794.445256792,795.452533244,817.434477872,812.47908235,793.43798034,853.459109708]
["BTM101237",null,null,"IZAMPNCEVODQNV-UHFFFAOYSA-N","InChI=1S/C20H27N2O3S/c1-21(10-13-22(2)11-6-7-12-22)19(23)20(24,15-8-4-3-5-9-15)17-14-16-18(25-16)26-17/h3-5,8-9,14,16,18,24H,6-7,10-13H2,1-2H3/q+1","CN(C(=O)C(c1ccccc1)(C1=CC2C(S1)O2)O)CC[N+]1(C)CCCC1","BTMR0131","Epoxidation of thiophene","CYP2C9;CYP2C19",45105,"DOTEFONIUM BROMIDE","26058-50-4","JTZHVSMDSHENLZ-UHFFFAOYSA-N","IZAMPNCEVODQNV-UHFFFAOYSA-N","InChI=1S/C20H27N2O3S/c1-21(10-13-22(2)11-6-7-12-22)19(23)20(24,15-8-4-3-5-9-15)17-14-16-18(25-16)26-17/h3-5,8-9,14,16,18,24H,6-7,10-13H2,1-2H3/q+1","CN(C(=O)C(c1ccccc1)(C1=CC2C(S1)O2)O)CC[N+]1(C)CCCC1","IZAMPNCEVODQNV-UHFFFAOYSA-N","InChI=1S/C20H27N2O3S/c1-21(10-13-22(2)11-6-7-12-22)19(23)20(24,15-8-4-3-5-9-15)17-14-16-18(25-16)26-17/h3-5,8-9,14,16,18,24H,6-7,10-13H2,1-2H3/q+1","CN(C(=O)C(c1ccccc1)(C1=CC2C(S1)O2)O)CC[N+]1(C)CCCC1","C20H27N2O3S1",0.889,1,375.174238474,376.181514926,398.163459554,393.208064032,374.166962022,434.188091389999]
["BTM101571",null,null,"IZQWNWYLETZQDP-UHFFFAOYSA-N","InChI=1S/C15H22N2O2/c1-13(18)11-15(19)12-16-7-9-17(10-8-16)14-5-3-2-4-6-14/h2-6,15,19H,7-12H2,1H3","OC(CC(=O)C)CN1CCN(CC1)c1ccccc1","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP1A2;CYP2B6;CYP2C9;CYP3A4",88849,"5-(4-phenyl-1-piperazinyl)pentan-2-one hydrochloride","60753-22-2","LZGUSKVMQCBGSX-UHFFFAOYSA-N","IZQWNWYLETZQDP-UHFFFAOYSA-N","InChI=1S/C15H22N2O2/c1-13(18)11-15(19)12-16-7-9-17(10-8-16)14-5-3-2-4-6-14/h2-6,15,19H,7-12H2,1H3","OC(CC(=O)C)CN1CCN(CC1)c1ccccc1","IZQWNWYLETZQDP-UHFFFAOYSA-N","InChI=1S/C15H22N2O2/c1-13(18)11-15(19)12-16-7-9-17(10-8-16)14-5-3-2-4-6-14/h2-6,15,19H,7-12H2,1H3","OC(CC(=O)C)CN1CCN(CC1)c1ccccc1","C15H22N2O2",1.127,0,262.168127964,263.175404416,285.157349044,280.201953522,261.160851512,321.181980879999]
["BTM101899",null,null,"JAGKHISTOCDVMS-UHFFFAOYSA-N","InChI=1S/C19H16O5/c1-11(20)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(21)10-16(14)24-19(17)23/h2-8,10,15,17,21H,9H2,1H3","CC(=O)CC(C1C(=O)Oc2c(C1=O)ccc(c2)O)c1ccccc1","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4","80812;13295;80815","(S)-Warfarin;warfarin sodium;(R)-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2-benzopyrone","5543-57-7;129-06-6;5543-58-8","FQEPJUOLUDFINX-UHFFFAOYSA-N","JAGKHISTOCDVMS-UHFFFAOYSA-N","InChI=1S/C19H16O5/c1-11(20)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(21)10-16(14)24-19(17)23/h2-8,10,15,17,21H,9H2,1H3","CC(=O)CC(C1C(=O)Oc2c(C1=O)ccc(c2)O)c1ccccc1","JAGKHISTOCDVMS-UHFFFAOYSA-N","InChI=1S/C19H16O5/c1-11(20)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(21)10-16(14)24-19(17)23/h2-8,10,15,17,21H,9H2,1H3","CC(=O)CC(C1C(=O)Oc2c(C1=O)ccc(c2)O)c1ccccc1","C19H16O5",1.89299999999999,0,324.099773612,325.107050064,347.088994692,342.13359917,323.09249716,383.113626528]
["BTM102231",null,null,"JAXQZJHWXCKZPH-BUHFOSPRSA-N","InChI=1S/C44H30N6O16S3/c45-39-31(68(61,62)63)17-28(35-37(39)43(56)24-4-2-1-3-23(24)41(35)54)47-19-5-7-20(8-6-19)49-33(52)13-14-34(53)50-27-12-9-21(15-30(27)67(58,59)60)48-29-18-32(69(64,65)66)40(46)38-36(29)42(55)25-11-10-22(51)16-26(25)44(38)57/h1-18,47-48,51H,45-46H2,(H,49,52)(H,50,53)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b14-13+","O=C(Nc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O)/C=C/C(=Nc1ccc(cc1S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccc(cc1C2=O)O)N)S(=O)(=O)O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP3A4",111332,"Trisodium 1-amino-4-[[4-[[4-[[4-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulphonato-1-anthryl)amino]phenyl]amino]-1,4-dioxobut-2-enyl]amino]-3-sulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate","71873-44-4","HGMYURCFCJBSQZ-UHFFFAOYSA-N","JAXQZJHWXCKZPH-BUHFOSPRSA-N","InChI=1S/C44H30N6O16S3/c45-39-31(68(61,62)63)17-28(35-37(39)43(56)24-4-2-1-3-23(24)41(35)54)47-19-5-7-20(8-6-19)49-33(52)13-14-34(53)50-27-12-9-21(15-30(27)67(58,59)60)48-29-18-32(69(64,65)66)40(46)38-36(29)42(55)25-11-10-22(51)16-26(25)44(38)57/h1-18,47-48,51H,45-46H2,(H,49,52)(H,50,53)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b14-13+","O=C(Nc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O)/C=C/C(=Nc1ccc(cc1S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccc(cc1C2=O)O)N)S(=O)(=O)O)O","JAXQZJHWXCKZPH-UHFFFAOYSA-N","InChI=1S/C44H30N6O16S3/c45-39-31(68(61,62)63)17-28(35-37(39)43(56)24-4-2-1-3-23(24)41(35)54)47-19-5-7-20(8-6-19)49-33(52)13-14-34(53)50-27-12-9-21(15-30(27)67(58,59)60)48-29-18-32(69(64,65)66)40(46)38-36(29)42(55)25-11-10-22(51)16-26(25)44(38)57/h1-18,47-48,51H,45-46H2,(H,49,52)(H,50,53)(H,58,59,60)(H,61,62,63)(H,64,65,66)","O=C(Nc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O)C=CC(=Nc1ccc(cc1S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccc(cc1C2=O)O)N)S(=O)(=O)O)O","C44H30N6O16S3",3.50999999999999,0,994.08804113,995.095317582,1017.07726221,1012.121866688,993.080764678,1053.10189404599]
["BTM102558",null,null,"JBPPKPGQHSPSAG-ZDCXGXRMSA-N","InChI=1S/C42H34N4O3/c1-24-23-35(44-45-38-30-14-8-7-11-27(30)18-20-36(38)47)26(3)22-33(24)37(28-12-5-4-6-13-28)29-17-19-34(25(2)21-29)43-46-39-31-15-9-10-16-32(31)41-42(49-41)40(39)48/h4-23,37-39,41-42H,1-3H3/b45-44+,46-43+","Cc1cc(/N=N/C2C(=O)C=Cc3c2cccc3)c(cc1C(c1ccc(c(c1)C)/N=N/C1C(=O)C2OC2c2c1cccc2)c1ccccc1)C","BTMR0110","Epoxidation of alkene","CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP3A4",98679,"1-[[4-[[4-[(2-hydroxy-1-naphthyl)azo]-2,5-dimethylphenyl]phenylmethyl]-2-methylphenyl]azo]-2-naphthol","66085-70-9","DGGYZZFUFRLCJZ-UHFFFAOYSA-N","JBPPKPGQHSPSAG-ZDCXGXRMSA-N","InChI=1S/C42H34N4O3/c1-24-23-35(44-45-38-30-14-8-7-11-27(30)18-20-36(38)47)26(3)22-33(24)37(28-12-5-4-6-13-28)29-17-19-34(25(2)21-29)43-46-39-31-15-9-10-16-32(31)41-42(49-41)40(39)48/h4-23,37-39,41-42H,1-3H3/b45-44+,46-43+","Cc1cc(/N=N/C2C(=O)C=Cc3c2cccc3)c(cc1C(c1ccc(c(c1)C)/N=N/C1C(=O)C2OC2c2c1cccc2)c1ccccc1)C","JBPPKPGQHSPSAG-UHFFFAOYSA-N","InChI=1S/C42H34N4O3/c1-24-23-35(44-45-38-30-14-8-7-11-27(30)18-20-36(38)47)26(3)22-33(24)37(28-12-5-4-6-13-28)29-17-19-34(25(2)21-29)43-46-39-31-15-9-10-16-32(31)41-42(49-41)40(39)48/h4-23,37-39,41-42H,1-3H3","Cc1cc(N=NC2C(=O)C=Cc3c2cccc3)c(cc1C(c1ccc(c(c1)C)N=NC1C(=O)C2OC2c2c1cccc2)c1ccccc1)C","C42H34N4O3",9.222,0,642.263090988,643.27036744,665.252312068,660.296916546,641.255814536,701.276943904]
["BTM102892","2-hydroxy-2-phenylacetaldehyde","34025-29-1","JCISRQNKHZNVHJ-UHFFFAOYSA-N","InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6,8,10H","O=CC(c1ccccc1)O","BTMR1140;BTMR1144;BTMR1147;BTMR1141;BTMR1129;BTMR1142","N-Dealkylation of acyclic secondary amine;N-Dealkylation of alicyclic tertiary amine;N-Dealkylation of dicarboximide;N-Dealkylation of secondary arylalkylamine;O-Dealkylation of dialkylether;N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2B6","97955;79618;118969;103285;98333;118968;67909;24275;59117;93393;38611;39954;98334;54480","a-[[[(2-aminophenyl)methyl]methylamino]methyl]benzyl alcohol;Oxpheneridine and its salts;Beta-hydroxy-3-methylfentanyl;1-(2-hydroxy-2-phenylethyl)pyrrolidine-2,5-dione;2-cyclohexylamino-1-phenylethanol;Beta-hydroxyfentanyl;a-[[(2-hydroxyethyl)amino]methyl]benzyl alcohol;[Name confidential or not available];FENYRIPOL;fepradinol;a-(ethoxymethyl)benzyl alcohol;2-(Benzyl(2-hydroxyethyl)amino)-1-phenylethanol;a-[(methylamino)methyl]benzyl alcohol;a-[(2-pyridylamino)methyl]benzyl alcohol monohydrochloride","65514-97-8;546-32-7;78995-14-9;68239-22-5;6589-48-6;78995-10-5;4397-15-3;15591-40-9;3607-24-7;63075-47-8;22383-53-5;23175-18-0;6589-55-5;326-43-2","ABIHESWMALVBQC-UHFFFAOYSA-N;DBDXZFAMJLGFGD-UHFFFAOYSA-N;FRPRNNRJTCONEC-UHFFFAOYSA-N;HSSJOOBLHQOTFM-UHFFFAOYSA-N;ISYFTHDLBGNHQW-UHFFFAOYSA-N;JEFVHLMGRUJLET-UHFFFAOYSA-N;LHUDRSNXNPORPA-UHFFFAOYSA-N;LYWIFGDFJLWXHK-UHFFFAOYSA-N;OHHIAWWXDMYFGP-UHFFFAOYSA-N;PVOOBRUZWPQOER-UHFFFAOYSA-N;XSBXONDDSWGYMG-UHFFFAOYSA-N;YACKUJVZHUOMIV-UHFFFAOYSA-N;ZCTYHONEGJTYQV-UHFFFAOYSA-N;ZEAJXCPGHPJVNP-UHFFFAOYSA-N","JCISRQNKHZNVHJ-UHFFFAOYSA-N","InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6,8,10H","O=CC(c1ccccc1)O","JCISRQNKHZNVHJ-UHFFFAOYSA-N","InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6,8,10H","O=CC(c1ccccc1)O","C8H8O2",0.872,0,136.052429496,137.059705948,159.041650576,154.086255054,135.045153044,195.066282411999]
["BTM102917",null,null,"JCKKUKJEPTWVMX-HOLUKEDKSA-N","InChI=1S/C16H23NO/c1-14(5-3-7-15(2)13-18)6-4-8-16-9-11-17-12-10-16/h6-7,9-12,18H,3-5,8,13H2,1-2H3/b14-6+,15-7?","OCC(=CCC/C(=C/CCc1ccncc1)/C)C","BTMR1091;BTMR0071","Allylic hydroxylation","CYP1A2;CYP2C9;CYP2C19;CYP2B6;CYP2D6;CYP3A4","62368;62367","HOMOGERANYL PYRIDINE","38462-23-6","OVJCOXQJBRJIRJ-UHFFFAOYSA-N","JCKKUKJEPTWVMX-HOLUKEDKSA-N","InChI=1S/C16H23NO/c1-14(5-3-7-15(2)13-18)6-4-8-16-9-11-17-12-10-16/h6-7,9-12,18H,3-5,8,13H2,1-2H3/b14-6+,15-7?","OCC(=CCC/C(=C/CCc1ccncc1)/C)C","JCKKUKJEPTWVMX-UHFFFAOYSA-N","InChI=1S/C16H23NO/c1-14(5-3-7-15(2)13-18)6-4-8-16-9-11-17-12-10-16/h6-7,9-12,18H,3-5,8,13H2,1-2H3","OCC(=CCCC(=CCCc1ccncc1)C)C","C16H23N1O1",2.97,0,245.177964366,246.185240818,268.167185446,263.211789924,244.170687914,304.191817282]
["BTM103503",null,null,"JDRYPHRGBHOFBF-UHFFFAOYSA-N","InChI=1S/C14H11ClO3/c1-9-2-5-11(6-3-9)18-14(17)12-7-4-10(15)8-13(12)16/h2-8,16H,1H3","Cc1ccc(cc1)OC(=O)c1ccc(cc1O)Cl","BTMR1045;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2E1",22650,"p-tolyl 4-chlorobenzoate","15024-10-9","FNKKDQKBNWQMMW-UHFFFAOYSA-N","JDRYPHRGBHOFBF-UHFFFAOYSA-N","InChI=1S/C14H11ClO3/c1-9-2-5-11(6-3-9)18-14(17)12-7-4-10(15)8-13(12)16/h2-8,16H,1H3","Cc1ccc(cc1)OC(=O)c1ccc(cc1O)Cl","JDRYPHRGBHOFBF-UHFFFAOYSA-N","InChI=1S/C14H11ClO3/c1-9-2-5-11(6-3-9)18-14(17)12-7-4-10(15)8-13(12)16/h2-8,16H,1H3","Cc1ccc(cc1)OC(=O)c1ccc(cc1O)Cl","C14H11Cl1O3",4.606,0,262.039671922,263.046948374,285.028893002,280.07349748,261.03239547,321.053524838]
["BTM103578",null,null,"JDVVEUPPTDRZRP-UHFFFAOYSA-N","InChI=1S/C19H30NO2/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3/h9-13,18H,4,6-8,14-15H2,1-3,5H3/q+1","CCC(=C)C(c1ccccc1)C(=O)OCC[N+](CC)(CC)C","BTMR1190","Terminal desaturation","CYP2D6;CYP3A4",131566,"Diethyl(methyl)(2-(3-methyl-2-phenylvaleryloxy)ethyl)ammonium bromide","90-22-2","UPPMZCXMQRVMME-UHFFFAOYSA-N","JDVVEUPPTDRZRP-UHFFFAOYSA-N","InChI=1S/C19H30NO2/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3/h9-13,18H,4,6-8,14-15H2,1-3,5H3/q+1","CCC(=C)C(c1ccccc1)C(=O)OCC[N+](CC)(CC)C","JDVVEUPPTDRZRP-UHFFFAOYSA-N","InChI=1S/C19H30NO2/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3/h9-13,18H,4,6-8,14-15H2,1-3,5H3/q+1","CCC(=C)C(c1ccccc1)C(=O)OCC[N+](CC)(CC)C","C19H30N1O2",3.587,1,304.22765421,305.234930662,327.21687529,322.261479768,303.220377758,363.241507126]
["BTM103910",null,null,"JEOFBCDFBHRBFU-UHFFFAOYSA-N","InChI=1S/C16H20O/c1-9(2)11-5-6-13-12(7-11)8-14(10(3)4)16-15(13)17-16/h5-10,15-16H,1-4H3","CC(C1=Cc2cc(ccc2C2C1O2)C(C)C)C","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2E1;CYP3A4",64654,"2,7-diisopropylnaphthalene","40458-98-8","YGDMAJYAQCDTNG-UHFFFAOYSA-N","JEOFBCDFBHRBFU-UHFFFAOYSA-N","InChI=1S/C16H20O/c1-9(2)11-5-6-13-12(7-11)8-14(10(3)4)16-15(13)17-16/h5-10,15-16H,1-4H3","CC(C1=Cc2cc(ccc2C2C1O2)C(C)C)C","JEOFBCDFBHRBFU-UHFFFAOYSA-N","InChI=1S/C16H20O/c1-9(2)11-5-6-13-12(7-11)8-14(10(3)4)16-15(13)17-16/h5-10,15-16H,1-4H3","CC(C1=Cc2cc(ccc2C2C1O2)C(C)C)C","C16H20O1",4.24,0,228.15141526,229.158691712,251.14063634,246.185240818,227.144138808,287.165268176]
["BTM104237",null,null,"JFGQLXVJXZBMKL-UHFFFAOYSA-N","InChI=1S/C8H7F4NO2/c9-7(10)8(11,12)15-6-3-4(13)1-2-5(6)14/h1-3,7,14H,13H2","FC(C(Oc1cc(N)ccc1O)(F)F)F","BTMR1047;BTMR1048","Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of benzene on carbon para to strongly electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2C19;CYP2E1",122638,"3-(1,1,2,2-tetrafluoroethoxy)aniline","831-75-4","MWDPEBMCVXNSPL-UHFFFAOYSA-N","JFGQLXVJXZBMKL-UHFFFAOYSA-N","InChI=1S/C8H7F4NO2/c9-7(10)8(11,12)15-6-3-4(13)1-2-5(6)14/h1-3,7,14H,13H2","FC(C(Oc1cc(N)ccc1O)(F)F)F","JFGQLXVJXZBMKL-UHFFFAOYSA-N","InChI=1S/C8H7F4NO2/c9-7(10)8(11,12)15-6-3-4(13)1-2-5(6)14/h1-3,7,14H,13H2","FC(C(Oc1cc(N)ccc1O)(F)F)F","C8H7F4N1O2",2.06299999999999,0,225.041291274,226.048567726,248.030512354,243.075116832,224.034014822,284.055144189999]
["BTM104569",null,null,"JFYBXROHXARREQ-BSRQYYOTSA-N","InChI=1S/C30H24ClN7O13S4/c1-38(18-5-3-2-4-6-18)30-34-28(31)33-29(35-30)32-17-7-8-20-15(9-17)12-25(55(49,50)51)26(27(20)39)37-36-22-14-21-16(11-24(22)54(46,47)48)10-19(52(40,41)42)13-23(21)53(43,44)45/h2-14,26-27,39H,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,32,33,34,35)/b37-36+","OS(=O)(=O)c1cc(cc2c1cc(/N=N/C1C(O)c3ccc(cc3C=C1S(=O)(=O)O)Nc1nc(Cl)nc(n1)N(c1ccccc1)C)c(c2)S(=O)(=O)O)S(=O)(=O)O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",115649,"Ammonium trisodium 7-[[6-[[4-chloro-6-(methylphenylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulphonato-2-naphthyl]azo]naphthalene-1,3,6-trisulphonate","75559-05-6","BELHJEUYWANXFY-UHFFFAOYSA-N","JFYBXROHXARREQ-BSRQYYOTSA-N","InChI=1S/C30H24ClN7O13S4/c1-38(18-5-3-2-4-6-18)30-34-28(31)33-29(35-30)32-17-7-8-20-15(9-17)12-25(55(49,50)51)26(27(20)39)37-36-22-14-21-16(11-24(22)54(46,47)48)10-19(52(40,41)42)13-23(21)53(43,44)45/h2-14,26-27,39H,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,32,33,34,35)/b37-36+","OS(=O)(=O)c1cc(cc2c1cc(/N=N/C1C(O)c3ccc(cc3C=C1S(=O)(=O)O)Nc1nc(Cl)nc(n1)N(c1ccccc1)C)c(c2)S(=O)(=O)O)S(=O)(=O)O","JFYBXROHXARREQ-UHFFFAOYSA-N","InChI=1S/C30H24ClN7O13S4/c1-38(18-5-3-2-4-6-18)30-34-28(31)33-29(35-30)32-17-7-8-20-15(9-17)12-25(55(49,50)51)26(27(20)39)37-36-22-14-21-16(11-24(22)54(46,47)48)10-19(52(40,41)42)13-23(21)53(43,44)45/h2-14,26-27,39H,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,32,33,34,35)","OS(=O)(=O)c1cc(cc2c1cc(N=NC1C(O)c3ccc(cc3C=C1S(=O)(=O)O)Nc1nc(Cl)nc(n1)N(c1ccccc1)C)c(c2)S(=O)(=O)O)S(=O)(=O)O","C30H24Cl1N7O13S4",0.964999999999999,0,853.000344528,854.00762098,875.989565608,871.034170086,851.993068076,912.014197444]
["BTM104896",null,null,"JGODMDQMIHNTOG-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-2-14-8-4-3-7-5-9(12)11(13)15-10(7)6-8/h3-6,12H,2H2,1H3","CCOc1ccc2c(c1)oc(=O)c(c2)O","BTMR1055;BTMR0082","Hydroxylation of carbon alpha to conjugated carbonyl;7-Hydroxylation of coumarin","CYP1A2;CYP3A4",52619,"7-Ethoxycoumarin","31005-02-4","LIFAQMGORKPVDH-UHFFFAOYSA-N","JGODMDQMIHNTOG-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-2-14-8-4-3-7-5-9(12)11(13)15-10(7)6-8/h3-6,12H,2H2,1H3","CCOc1ccc2c(c1)oc(=O)c(c2)O","JGODMDQMIHNTOG-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-2-14-8-4-3-7-5-9(12)11(13)15-10(7)6-8/h3-6,12H,2H2,1H3","CCOc1ccc2c(c1)oc(=O)c(c2)O","C11H10O4",2.74299999999999,0,206.0579088,207.065185252,229.04712988,224.091734358,205.050632348,265.071761715999]
["BTM105227",null,null,"JHFJMVSRHCAKDT-UHFFFAOYSA-N","InChI=1S/C16H15NO3S2/c1-22(19,20)12-7-8-16-14(11-12)17(9-4-10-18)13-5-2-3-6-15(13)21-16/h2-3,5-8,10-11H,4,9H2,1H3","O=CCCN1c2cc(ccc2Sc2c1cccc2)S(=O)(=O)C","BTMR1144","N-Dealkylation of alicyclic tertiary amine","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",18754,"metopimazine","14008-44-7","BQDBKDMTIJBJLA-UHFFFAOYSA-N","JHFJMVSRHCAKDT-UHFFFAOYSA-N","InChI=1S/C16H15NO3S2/c1-22(19,20)12-7-8-16-14(11-12)17(9-4-10-18)13-5-2-3-6-15(13)21-16/h2-3,5-8,10-11H,4,9H2,1H3","O=CCCN1c2cc(ccc2Sc2c1cccc2)S(=O)(=O)C","JHFJMVSRHCAKDT-UHFFFAOYSA-N","InChI=1S/C16H15NO3S2/c1-22(19,20)12-7-8-16-14(11-12)17(9-4-10-18)13-5-2-3-6-15(13)21-16/h2-3,5-8,10-11H,4,9H2,1H3","O=CCCN1c2cc(ccc2Sc2c1cccc2)S(=O)(=O)C","C16H15N1O3S2",3.565,0,333.04933481,334.056611262,356.03855589,351.083160368,332.042058358,392.063187726]
["BTM105559",null,null,"JHVZIFDHWOEPNY-UHFFFAOYSA-N","InChI=1S/C65H100N14O19S2/c1-38(81)49(35-80)72-64(97)51-37-100-99-36-50(73-60(93)46(27-40-9-4-3-5-10-40)68-53(85)31-76-19-21-77(32-54(86)87)23-25-79(34-56(90)91)26-24-78(22-20-76)33-55(88)89)63(96)70-47(28-41-14-16-43(83)17-15-41)61(94)71-48(29-42-30-67-58-44(42)11-8-13-52(58)84)62(95)69-45(12-6-7-18-66)59(92)75-57(39(2)82)65(98)74-51/h3-5,9-10,14-17,38-39,42,44-52,57-58,67,80-84H,6-8,11-13,18-37,66H2,1-2H3,(H,68,85)(H,69,95)(H,70,96)(H,71,94)(H,72,97)(H,73,93)(H,74,98)(H,75,92)(H,86,87)(H,88,89)(H,90,91)","NCCCCC1N=C(O)C(CC2CNC3C2CCCC3O)N=C(O)C(Cc2ccc(cc2)O)N=C(O)C(CSSCC(N=C(C(N=C1O)C(O)C)O)C(=NC(C(O)C)CO)O)N=C(C(Cc1ccccc1)N=C(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O)O","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",35042,"Edotreotide","204318-14-9","RZHKDBRREKOZEW-UHFFFAOYSA-N","JHVZIFDHWOEPNY-UHFFFAOYSA-N","InChI=1S/C65H100N14O19S2/c1-38(81)49(35-80)72-64(97)51-37-100-99-36-50(73-60(93)46(27-40-9-4-3-5-10-40)68-53(85)31-76-19-21-77(32-54(86)87)23-25-79(34-56(90)91)26-24-78(22-20-76)33-55(88)89)63(96)70-47(28-41-14-16-43(83)17-15-41)61(94)71-48(29-42-30-67-58-44(42)11-8-13-52(58)84)62(95)69-45(12-6-7-18-66)59(92)75-57(39(2)82)65(98)74-51/h3-5,9-10,14-17,38-39,42,44-52,57-58,67,80-84H,6-8,11-13,18-37,66H2,1-2H3,(H,68,85)(H,69,95)(H,70,96)(H,71,94)(H,72,97)(H,73,93)(H,74,98)(H,75,92)(H,86,87)(H,88,89)(H,90,91)","NCCCCC1N=C(O)C(CC2CNC3C2CCCC3O)N=C(O)C(Cc2ccc(cc2)O)N=C(O)C(CSSCC(N=C(C(N=C1O)C(O)C)O)C(=NC(C(O)C)CO)O)N=C(C(Cc1ccccc1)N=C(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O)O","JHVZIFDHWOEPNY-UHFFFAOYSA-N","InChI=1S/C65H100N14O19S2/c1-38(81)49(35-80)72-64(97)51-37-100-99-36-50(73-60(93)46(27-40-9-4-3-5-10-40)68-53(85)31-76-19-21-77(32-54(86)87)23-25-79(34-56(90)91)26-24-78(22-20-76)33-55(88)89)63(96)70-47(28-41-14-16-43(83)17-15-41)61(94)71-48(29-42-30-67-58-44(42)11-8-13-52(58)84)62(95)69-45(12-6-7-18-66)59(92)75-57(39(2)82)65(98)74-51/h3-5,9-10,14-17,38-39,42,44-52,57-58,67,80-84H,6-8,11-13,18-37,66H2,1-2H3,(H,68,85)(H,69,95)(H,70,96)(H,71,94)(H,72,97)(H,73,93)(H,74,98)(H,75,92)(H,86,87)(H,88,89)(H,90,91)","NCCCCC1N=C(O)C(CC2CNC3C2CCCC3O)N=C(O)C(Cc2ccc(cc2)O)N=C(O)C(CSSCC(N=C(C(N=C1O)C(O)C)O)C(=NC(C(O)C)CO)O)N=C(C(Cc1ccccc1)N=C(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O)O","C65H100N14O19S2",-3.98,0,1444.67305858,1445.680335032,1467.66227966,1462.706884138,1443.665782128,1503.686911496]
["BTM105887",null,null,"JIOSDXLRJLFVRC-UHFFFAOYSA-N","InChI=1S/C14H30O6P2/c1-10(2)17-21(15,18-11(3)4)14(9)22(16,19-12(5)6)20-13(7)8/h11-14H,1H2,2-9H3","CC(OP(=O)(C(P(=O)(OC(=C)C)OC(C)C)C)OC(C)C)C","BTMR1190","Terminal desaturation","CYP2D6;CYP3A4",4413,"Tetrakis(1-methylethyl) ethylidenebisphosphonate","10596-16-4","OXOGLFBPOCMQCA-UHFFFAOYSA-N","JIOSDXLRJLFVRC-UHFFFAOYSA-N","InChI=1S/C14H30O6P2/c1-10(2)17-21(15,18-11(3)4)14(9)22(16,19-12(5)6)20-13(7)8/h11-14H,1H2,2-9H3","CC(OP(=O)(C(P(=O)(OC(=C)C)OC(C)C)C)OC(C)C)C","JIOSDXLRJLFVRC-UHFFFAOYSA-N","InChI=1S/C14H30O6P2/c1-10(2)17-21(15,18-11(3)4)14(9)22(16,19-12(5)6)20-13(7)8/h11-14H,1H2,2-9H3","CC(OP(=O)(C(P(=O)(OC(=C)C)OC(C)C)C)OC(C)C)C","C14H30O6P2",2.86,0,356.15176166,357.159038112,379.14098274,374.185587218,355.144485208,415.165614576]
["BTM106218",null,null,"JJFDQMYVOHAXBC-FOWTUZBSSA-N","InChI=1S/C52H50N14O21S6/c53-43(67)19-21-65(27-29-7-3-1-4-8-29)51-61-47(59-48(62-51)56-36-24-33(88(69,70)71)14-17-39(36)90(75,76)77)55-32-13-11-31(41(23-32)92(81,82)83)12-16-35-42(93(84,85)86)26-38(46-45(35)87-46)58-50-60-49(57-37-25-34(89(72,73)74)15-18-40(37)91(78,79)80)63-52(64-50)66(22-20-44(54)68)28-30-9-5-2-6-10-30/h1-18,23-26,45-46H,19-22,27-28H2,(H2,53,67)(H2,54,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H2,55,56,59,61,62)(H2,57,58,60,63,64)/b16-12+","OC(=N)CCN(c1[nH]c(=NC2=CC(=C(C3C2O3)/C=C/c2ccc(cc2S(=O)(=O)O)N=c2[nH]c(=Nc3cc(ccc3S(=O)(=O)O)S(=O)(=O)O)[nH]c(n2)N(Cc2ccccc2)CCC(=N)O)S(=O)(=O)O)[nH]c(=Nc2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)n1)Cc1ccccc1","BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",102563,"Hexasodium 2,2'-[vinylenebis[(3-sulphonato-4,1-phenylene)imino[6-[(3-amino-3-oxopropyl)(phenylmethyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulphonate)","68134-04-3","BVYBXZAVJFSTNA-UHFFFAOYSA-N","JJFDQMYVOHAXBC-FOWTUZBSSA-N","InChI=1S/C52H50N14O21S6/c53-43(67)19-21-65(27-29-7-3-1-4-8-29)51-61-47(59-48(62-51)56-36-24-33(88(69,70)71)14-17-39(36)90(75,76)77)55-32-13-11-31(41(23-32)92(81,82)83)12-16-35-42(93(84,85)86)26-38(46-45(35)87-46)58-50-60-49(57-37-25-34(89(72,73)74)15-18-40(37)91(78,79)80)63-52(64-50)66(22-20-44(54)68)28-30-9-5-2-6-10-30/h1-18,23-26,45-46H,19-22,27-28H2,(H2,53,67)(H2,54,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H2,55,56,59,61,62)(H2,57,58,60,63,64)/b16-12+","OC(=N)CCN(c1[nH]c(=NC2=CC(=C(C3C2O3)/C=C/c2ccc(cc2S(=O)(=O)O)N=c2[nH]c(=Nc3cc(ccc3S(=O)(=O)O)S(=O)(=O)O)[nH]c(n2)N(Cc2ccccc2)CCC(=N)O)S(=O)(=O)O)[nH]c(=Nc2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)n1)Cc1ccccc1","JJFDQMYVOHAXBC-UHFFFAOYSA-N","InChI=1S/C52H50N14O21S6/c53-43(67)19-21-65(27-29-7-3-1-4-8-29)51-61-47(59-48(62-51)56-36-24-33(88(69,70)71)14-17-39(36)90(75,76)77)55-32-13-11-31(41(23-32)92(81,82)83)12-16-35-42(93(84,85)86)26-38(46-45(35)87-46)58-50-60-49(57-37-25-34(89(72,73)74)15-18-40(37)91(78,79)80)63-52(64-50)66(22-20-44(54)68)28-30-9-5-2-6-10-30/h1-18,23-26,45-46H,19-22,27-28H2,(H2,53,67)(H2,54,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H2,55,56,59,61,62)(H2,57,58,60,63,64)","OC(=N)CCN(c1[nH]c(=NC2=CC(=C(C3C2O3)C=Cc2ccc(cc2S(=O)(=O)O)N=c2[nH]c(=Nc3cc(ccc3S(=O)(=O)O)S(=O)(=O)O)[nH]c(n2)N(Cc2ccccc2)CCC(=N)O)S(=O)(=O)O)[nH]c(=Nc2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)n1)Cc1ccccc1","C52H50N14O21S6",2.349,0,1398.15991914,1399.167195592,1421.14914022,1416.193744698,1397.152642688,1457.173772056]
["BTM106545","2-(3,5-dimethylpyridin-2-yl)ethanol",null,"JJWHNEPBZFMEJS-UHFFFAOYSA-N","InChI=1S/C9H13NO/c1-7-5-8(2)9(3-4-11)10-6-7/h5-6,11H,3-4H2,1-2H3","OCCc1ncc(cc1C)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C19;CYP2E1;CYP3A4",7236,"2-Ethyl-3,5-dimethylpyridine","1123-96-2","QLUUXTUCKOZMEL-UHFFFAOYSA-N","JJWHNEPBZFMEJS-UHFFFAOYSA-N","InChI=1S/C9H13NO/c1-7-5-8(2)9(3-4-11)10-6-7/h5-6,11H,3-4H2,1-2H3","OCCc1ncc(cc1C)C","JJWHNEPBZFMEJS-UHFFFAOYSA-N","InChI=1S/C9H13NO/c1-7-5-8(2)9(3-4-11)10-6-7/h5-6,11H,3-4H2,1-2H3","OCCc1ncc(cc1C)C","C9H13N1O1",0.657999999999999,0,151.099714046,152.106990498,174.088935126,169.133539604,150.092437594,210.113566962]
["BTM106876",null,null,"JKMQGOFKSSNCAZ-UHFFFAOYSA-N","InChI=1S/C25H32O3/c1-3-4-19-7-15-24(16-8-19)28-25(27)23-13-11-22(12-14-23)21-9-5-20(6-10-21)17-18(2)26/h7-8,11-16,18,20-21,26H,3-6,9-10,17H2,1-2H3","CCCc1ccc(cc1)OC(=O)c1ccc(cc1)C1CCC(CC1)CC(O)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",112713,"4-propylphenyl trans-4-(4-propylcyclohexyl)benzoate","72928-02-0","TVAPGSSMRUFIFN-UHFFFAOYSA-N","JKMQGOFKSSNCAZ-UHFFFAOYSA-N","InChI=1S/C25H32O3/c1-3-4-19-7-15-24(16-8-19)28-25(27)23-13-11-22(12-14-23)21-9-5-20(6-10-21)17-18(2)26/h7-8,11-16,18,20-21,26H,3-6,9-10,17H2,1-2H3","CCCc1ccc(cc1)OC(=O)c1ccc(cc1)C1CCC(CC1)CC(O)C","JKMQGOFKSSNCAZ-UHFFFAOYSA-N","InChI=1S/C25H32O3/c1-3-4-19-7-15-24(16-8-19)28-25(27)23-13-11-22(12-14-23)21-9-5-20(6-10-21)17-18(2)26/h7-8,11-16,18,20-21,26H,3-6,9-10,17H2,1-2H3","CCCc1ccc(cc1)OC(=O)c1ccc(cc1)C1CCC(CC1)CC(O)C","C25H32O3",7.53799999999999,0,380.235144884,381.242421336,403.224365964,398.268970442,379.227868432,439.2489978]
["BTM106901",null,null,"JKNXULPMQDDEND-UHFFFAOYSA-N","InChI=1S/C26H42O5/c1-5-20(2)11-7-6-10-18-30-25(28)23-12-8-9-13-24(23)26(29)31-19-22(4)15-14-21(3)16-17-27/h8-9,12-13,20-22,27H,5-7,10-11,14-19H2,1-4H3","OCCC(CCC(COC(=O)c1ccccc1C(=O)OCCCCCC(CC)C)C)C","BTMR1061","Hydroxylation of terminal methyl","CYP3A4",128794,"2,5-dimethylheptyl 6-methyloctyl phthalate","85851-77-0","PHPAWJHCSXLDCE-UHFFFAOYSA-N","JKNXULPMQDDEND-UHFFFAOYSA-N","InChI=1S/C26H42O5/c1-5-20(2)11-7-6-10-18-30-25(28)23-12-8-9-13-24(23)26(29)31-19-22(4)15-14-21(3)16-17-27/h8-9,12-13,20-22,27H,5-7,10-11,14-19H2,1-4H3","OCCC(CCC(COC(=O)c1ccccc1C(=O)OCCCCCC(CC)C)C)C","JKNXULPMQDDEND-UHFFFAOYSA-N","InChI=1S/C26H42O5/c1-5-20(2)11-7-6-10-18-30-25(28)23-12-8-9-13-24(23)26(29)31-19-22(4)15-14-21(3)16-17-27/h8-9,12-13,20-22,27H,5-7,10-11,14-19H2,1-4H3","OCCC(CCC(COC(=O)c1ccccc1C(=O)OCCCCCC(CC)C)C)C","C26H42O5",8.125,0,434.303224444,435.310500896,457.292445524,452.337050002,433.295947992,493.31707736]
["BTM107227",null,null,"JLFNWSSENNNOKU-UHFFFAOYSA-N","InChI=1S/C16H17BrClN3O4/c17-13-10(18)5-9-14(15(13)24)20-7-21(16(9)25)6-8(22)4-11-12(23)2-1-3-19-11/h5,7,11-12,19,23-24H,1-4,6H2","O=C(Cn1cnc2c(c1=O)cc(c(c2O)Br)Cl)CC1NCCCC1O","BTMR1039;BTMR1031;BTMR1040","Hydroxylation of aromatic carbon meta to halide group;Aromatic hydroxylation of fused benzene ring;Hydroxylation of aromatic carbon ortho to halide group","CYP2B6;CYP2C9;CYP2C19;CYP3A4;CYP2C8;CYP2D6","29072;81427","7-bromo-6-chloro-3-[3-(3-hydroxy-2-piperidyl)-2-oxopropyl]quinazolin-4(3H)-one monohydrobromide;Halofuginon","17395-31-2;55837-20-2","LVASCWIMLIKXLA-UHFFFAOYSA-N","JLFNWSSENNNOKU-UHFFFAOYSA-N","InChI=1S/C16H17BrClN3O4/c17-13-10(18)5-9-14(15(13)24)20-7-21(16(9)25)6-8(22)4-11-12(23)2-1-3-19-11/h5,7,11-12,19,23-24H,1-4,6H2","O=C(Cn1cnc2c(c1=O)cc(c(c2O)Br)Cl)CC1NCCCC1O","JLFNWSSENNNOKU-UHFFFAOYSA-N","InChI=1S/C16H17BrClN3O4/c17-13-10(18)5-9-14(15(13)24)20-7-21(16(9)25)6-8(22)4-11-12(23)2-1-3-19-11/h5,7,11-12,19,23-24H,1-4,6H2","O=C(Cn1cnc2c(c1=O)cc(c(c2O)Br)Cl)CC1NCCCC1O","C16H17Br1Cl1N3O4",2.401,0,429.009096664,430.016373116,451.998317744,447.042922222,428.001820212,488.02294958]
["BTM107557",null,null,"JLWKOPSTMCABDG-UHFFFAOYSA-N","InChI=1S/C15H16N4O3/c1-17-12(21)8-13(22)19(10-6-4-3-5-7-10)14-11(9-20)16-18(2)15(14)17/h3-7,20H,8-9H2,1-2H3","OCc1nn(c2c1N(C(=O)CC(=O)N2C)c1ccccc1)C","BTMR1058","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",118738,"ZOMEBAZAM","78466-70-3","BFWACMHTIVUWJS-UHFFFAOYSA-N","JLWKOPSTMCABDG-UHFFFAOYSA-N","InChI=1S/C15H16N4O3/c1-17-12(21)8-13(22)19(10-6-4-3-5-7-10)14-11(9-20)16-18(2)15(14)17/h3-7,20H,8-9H2,1-2H3","OCc1nn(c2c1N(C(=O)CC(=O)N2C)c1ccccc1)C","JLWKOPSTMCABDG-UHFFFAOYSA-N","InChI=1S/C15H16N4O3/c1-17-12(21)8-13(22)19(10-6-4-3-5-7-10)14-11(9-20)16-18(2)15(14)17/h3-7,20H,8-9H2,1-2H3","OCc1nn(c2c1N(C(=O)CC(=O)N2C)c1ccccc1)C","C15H16N4O3",0.0679999999999999,0,300.122240412,301.129516864,323.111461492,318.15606597,299.11496396,359.136093327999]
["BTM107889",null,null,"JMNPKVVYPMVQSK-UHFFFAOYSA-O","InChI=1S/C23H25NO3S/c1-24(2)18-10-15(11-19(24)23-22(18)27-23)26-21-16-6-4-3-5-13(16)12-28-20-8-7-14(25)9-17(20)21/h3-9,15,18-19,21-23H,10-12H2,1-2H3/p+1","Oc1ccc2c(c1)C(OC1CC3C4C(C(C1)[N+]3(C)C)O4)c1ccccc1CS2","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",130650,"SEVITROPIUM MESILATE","88199-75-1","VMIKXEZBKRRAJD-UHFFFAOYSA-N","JMNPKVVYPMVQSK-UHFFFAOYSA-O","InChI=1S/C23H25NO3S/c1-24(2)18-10-15(11-19(24)23-22(18)27-23)26-21-16-6-4-3-5-13(16)12-28-20-8-7-14(25)9-17(20)21/h3-9,15,18-19,21-23H,10-12H2,1-2H3/p+1","Oc1ccc2c(c1)C(OC1CC3C4C(C(C1)[N+]3(C)C)O4)c1ccccc1CS2","JMNPKVVYPMVQSK-UHFFFAOYSA-O","InChI=1S/C23H25NO3S/c1-24(2)18-10-15(11-19(24)23-22(18)27-23)26-21-16-6-4-3-5-13(16)12-28-20-8-7-14(25)9-17(20)21/h3-9,15,18-19,21-23H,10-12H2,1-2H3/p+1","Oc1ccc2c(c1)C(OC1CC3C4C(C(C1)[N+]3(C)C)O4)c1ccccc1CS2","C23H26N1O3S1",2.807,1,396.163339432,397.170615884,419.152560512,414.19716499,395.15606298,455.177192347999]
["BTM108217",null,null,"JNEDIYXIALKQOC-YHTMAJSVSA-N","InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,6-7,9-10,12-13H,1,3-5,8,11,14-17H2,(H,19,20)/b7-6+,10-9+,13-12+","C=CCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O","BTMR1190","Terminal desaturation","CYP1A2;CYP2A6;CYP2C9;CYP3A4",72441,"gamma-Linolenic Acid","506-26-3","VZCCETWTMQHEPK-UHFFFAOYSA-N","JNEDIYXIALKQOC-YHTMAJSVSA-N","InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,6-7,9-10,12-13H,1,3-5,8,11,14-17H2,(H,19,20)/b7-6+,10-9+,13-12+","C=CCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O","JNEDIYXIALKQOC-UHFFFAOYSA-N","InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,6-7,9-10,12-13H,1,3-5,8,11,14-17H2,(H,19,20)","C=CCCCC=CCC=CCC=CCCCCC(=O)O","C18H28O2",7.172,0,276.208930136,277.216206588,299.198151216,294.242755694,275.201653684,335.222783052]
["BTM108550",null,null,"JNWMYKHBLNLJJY-QURGRASLSA-N","InChI=1S/C19H13ClN2O6S/c1-2-12-15(20)8-11(29(26,27)28)9-16(12)21-22-17-13-6-4-3-5-10(13)7-14(18(17)23)19(24)25/h2-9,17H,1H2,(H,24,25)(H,26,27,28)/b22-21+","C=Cc1c(/N=N/C2C(=O)C(=Cc3c2cccc3)C(=O)O)cc(cc1Cl)S(=O)(=O)O","BTMR1190","Terminal desaturation","CYP2C9;CYP3A4",101231,"Calcium 4-[(3-chloro-2-ethyl-5-sulphonatophenyl)azo]-3-hydroxy-2-naphthoate","67892-49-3","WIEOMGSTISTNQF-UHFFFAOYSA-N","JNWMYKHBLNLJJY-QURGRASLSA-N","InChI=1S/C19H13ClN2O6S/c1-2-12-15(20)8-11(29(26,27)28)9-16(12)21-22-17-13-6-4-3-5-10(13)7-14(18(17)23)19(24)25/h2-9,17H,1H2,(H,24,25)(H,26,27,28)/b22-21+","C=Cc1c(/N=N/C2C(=O)C(=Cc3c2cccc3)C(=O)O)cc(cc1Cl)S(=O)(=O)O","JNWMYKHBLNLJJY-UHFFFAOYSA-N","InChI=1S/C19H13ClN2O6S/c1-2-12-15(20)8-11(29(26,27)28)9-16(12)21-22-17-13-6-4-3-5-10(13)7-14(18(17)23)19(24)25/h2-9,17H,1H2,(H,24,25)(H,26,27,28)","C=Cc1c(N=NC2C(=O)C(=Cc3c2cccc3)C(=O)O)cc(cc1Cl)S(=O)(=O)O","C19H13Cl1N2O6S1",3.664,0,432.018284596,433.025561048,455.007505676,450.052110154,431.011008144,491.032137512]
["BTM108881",null,null,"JONVQTKPNLAKHZ-REAXSJHFSA-N","InChI=1S/C43H58N4O13/c1-20-11-12-28-42(7,59-28)41(55)45-32-26(19-44-47-16-14-46(9)15-17-47)36(52)29-30(37(32)53)35(51)24(5)39-31(29)40(54)43(8,60-39)57-18-13-27(56-10)21(2)38(58-25(6)48)23(4)34(50)22(3)33(20)49/h11-13,18-23,26-28,32-34,38,49-51H,14-17H2,1-10H3,(H,45,55)/b12-11?,18-13+,44-19?","COC1/C=C/OC2(C)Oc3c(C2=O)c2C(=O)C(C=NN4CCN(CC4)C)C(C(=O)c2c(c3C)O)N=C(C2(C(C=CC(C(C(C(C(C(C1C)OC(=O)C)C)O)C)O)C)O2)C)O","BTMR0110","Epoxidation of alkene","CYP3A4",15275,"Rifampin","13292-46-1","JSZANMOUQUVQQK-UHFFFAOYSA-N","JONVQTKPNLAKHZ-UHFFFAOYSA-N","InChI=1S/C43H58N4O13/c1-20-11-12-28-42(7,59-28)41(55)45-32-26(19-44-47-16-14-46(9)15-17-47)36(52)29-30(37(32)53)35(51)24(5)39-31(29)40(54)43(8,60-39)57-18-13-27(56-10)21(2)38(58-25(6)48)23(4)34(50)22(3)33(20)49/h11-13,18-23,26-28,32-34,38,49-51H,14-17H2,1-10H3,(H,45,55)","COC1C=COC2(C)Oc3c(C2=O)c2C(=O)C(C=NN4CCN(CC4)C)C(C(=O)c2c(c3C)O)N=C(C2(C(C=CC(C(C(C(C(C(C1C)OC(=O)C)C)O)C)O)C)O2)C)O","JONVQTKPNLAKHZ-UHFFFAOYSA-N","InChI=1S/C43H58N4O13/c1-20-11-12-28-42(7,59-28)41(55)45-32-26(19-44-47-16-14-46(9)15-17-47)36(52)29-30(37(32)53)35(51)24(5)39-31(29)40(54)43(8,60-39)57-18-13-27(56-10)21(2)38(58-25(6)48)23(4)34(50)22(3)33(20)49/h11-13,18-23,26-28,32-34,38,49-51H,14-17H2,1-10H3,(H,45,55)","COC1C=COC2(C)Oc3c(C2=O)c2C(=O)C(C=NN4CCN(CC4)C)C(C(=O)c2c(c3C)O)N=C(C2(C(C=CC(C(C(C(C(C(C1C)OC(=O)C)C)O)C)O)C)O2)C)O","C43H58N4O13",1.815,0,838.400037956,839.407314408,861.389259036,856.433863514,837.392761504,897.413890872]
["BTM109213",null,null,"JPGRGASNXBUIJD-UHFFFAOYSA-N","InChI=1S/C27H58N4O/c1-2-3-4-5-8-11-17-26-27(32-26)18-12-9-6-7-10-13-20-29-22-15-24-31-25-16-23-30-21-14-19-28/h26-27,29-31H,2-25,28H2,1H3","CCCCCCCCC1OC1CCCCCCCCNCCCNCCCNCCCN","BTMR0109","Epoxidation of alkene","CYP2D6",99868,"(Z)-N-(3-aminopropyl)-N-[3-(9-octadecenylamino)propyl]propane-1,3-diamine","67228-83-5","XWNMFDCGCAFWHB-UHFFFAOYSA-N","JPGRGASNXBUIJD-UHFFFAOYSA-N","InChI=1S/C27H58N4O/c1-2-3-4-5-8-11-17-26-27(32-26)18-12-9-6-7-10-13-20-29-22-15-24-31-25-16-23-30-21-14-19-28/h26-27,29-31H,2-25,28H2,1H3","CCCCCCCCC1OC1CCCCCCCCNCCCNCCCNCCCN","JPGRGASNXBUIJD-UHFFFAOYSA-N","InChI=1S/C27H58N4O/c1-2-3-4-5-8-11-17-26-27(32-26)18-12-9-6-7-10-13-20-29-22-15-24-31-25-16-23-30-21-14-19-28/h26-27,29-31H,2-25,28H2,1H3","CCCCCCCCC1OC1CCCCCCCCNCCCNCCCNCCCN","C27H58N4O1",6.35799999999999,0,454.461062516,455.468338968,477.450283596,472.494888074,453.453786064,513.474915432]
["BTM109543",null,null,"JPZGQSJKIPREER-UHFFFAOYSA-N","InChI=1S/C14H12N6O2/c1-7-4-11(21)19-20-12(7)9-2-3-10(14-13(9)22-14)18-17-8(5-15)6-16/h2-3,7-8,12-14H,4H2,1H3","N#CC(N=NC1=CC=C(C2C1O2)C1N=NC(=O)CC1C)C#N","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4","19296;14549","Levosimendan;simendan","141505-33-1;131741-08-7","IQABWTPEEWBTMC-UHFFFAOYSA-N","JPZGQSJKIPREER-UHFFFAOYSA-N","InChI=1S/C14H12N6O2/c1-7-4-11(21)19-20-12(7)9-2-3-10(14-13(9)22-14)18-17-8(5-15)6-16/h2-3,7-8,12-14H,4H2,1H3","N#CC(N=NC1=CC=C(C2C1O2)C1N=NC(=O)CC1C)C#N","JPZGQSJKIPREER-UHFFFAOYSA-N","InChI=1S/C14H12N6O2/c1-7-4-11(21)19-20-12(7)9-2-3-10(14-13(9)22-14)18-17-8(5-15)6-16/h2-3,7-8,12-14H,4H2,1H3","N#CC(N=NC1=CC=C(C2C1O2)C1N=NC(=O)CC1C)C#N","C14H12N6O2",-0.213999999999999,0,296.102173684,297.109450136,319.091394764,314.135999242,295.094897232,355.1160266]
["BTM109870",null,null,"JQRBQSUXBPYYEH-UHFFFAOYSA-N","InChI=1S/C11H18NO/c1-12(2,3)8-7-9-5-4-6-10-11(9)13-10/h4-6,10-11H,7-8H2,1-3H3/q+1","C[N+](CCC1=CC=CC2C1O2)(C)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",59086,"Trimethyl(a-methylbenzyl)ammonium bromide","36043-87-5","XYUGFPLAOGMREF-UHFFFAOYSA-N","JQRBQSUXBPYYEH-UHFFFAOYSA-N","InChI=1S/C11H18NO/c1-12(2,3)8-7-9-5-4-6-10-11(9)13-10/h4-6,10-11H,7-8H2,1-3H3/q+1","C[N+](CCC1=CC=CC2C1O2)(C)C","JQRBQSUXBPYYEH-UHFFFAOYSA-N","InChI=1S/C11H18NO/c1-12(2,3)8-7-9-5-4-6-10-11(9)13-10/h4-6,10-11H,7-8H2,1-3H3/q+1","C[N+](CCC1=CC=CC2C1O2)(C)C","C11H18N1O1",0.021,1,180.138839206,181.146115658,203.128060286,198.172664764,179.131562754,239.152692121999]
["BTM110203","3-ethenoxy-2-methylpropan-1-ol",null,"JRINZCRAMUDLEF-UHFFFAOYSA-N","InChI=1S/C6H12O2/c1-3-8-5-6(2)4-7/h3,6-7H,1,4-5H2,2H3","CC(CO)COC=C","BTMR1061","Hydroxylation of terminal methyl","CYP2A6;CYP2E1",5719,"Propane, 1-(ethenyloxy)-2-methyl-","109-53-5","OZCMOJQQLBXBKI-UHFFFAOYSA-N","JRINZCRAMUDLEF-UHFFFAOYSA-N","InChI=1S/C6H12O2/c1-3-8-5-6(2)4-7/h3,6-7H,1,4-5H2,2H3","CC(CO)COC=C","JRINZCRAMUDLEF-UHFFFAOYSA-N","InChI=1S/C6H12O2/c1-3-8-5-6(2)4-7/h3,6-7H,1,4-5H2,2H3","CC(CO)COC=C","C6H12O2",0.77,0,116.083729624,117.091006076,139.072950704,134.117555182,115.076453172,175.097582539999]
["BTM110536",null,null,"JRZMGLRSUYOTFJ-BYMSKALGSA-N","InChI=1S/C22H16N4O5S/c27-19-12-5-13-3-1-2-4-16(13)20(19)26-25-18-11-10-17(21-22(18)31-21)24-23-14-6-8-15(9-7-14)32(28,29)30/h1-12,20-22H,(H,28,29,30)/b24-23+,26-25?","O=C1C=Cc2c(C1N=NC1=CC=C(C3C1O3)/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",61305,"4-[[4-[(2-hydroxy-1-naphthyl)azo]phenyl]azo]benzenesulphonic acid","37678-79-8","FXUIXXCERCRGGX-UHFFFAOYSA-N","JRZMGLRSUYOTFJ-BYMSKALGSA-N","InChI=1S/C22H16N4O5S/c27-19-12-5-13-3-1-2-4-16(13)20(19)26-25-18-11-10-17(21-22(18)31-21)24-23-14-6-8-15(9-7-14)32(28,29)30/h1-12,20-22H,(H,28,29,30)/b24-23+,26-25?","O=C1C=Cc2c(C1N=NC1=CC=C(C3C1O3)/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2","JRZMGLRSUYOTFJ-UHFFFAOYSA-N","InChI=1S/C22H16N4O5S/c27-19-12-5-13-3-1-2-4-16(13)20(19)26-25-18-11-10-17(21-22(18)31-21)24-23-14-6-8-15(9-7-14)32(28,29)30/h1-12,20-22H,(H,28,29,30)","O=C1C=Cc2c(C1N=NC1=CC=C(C3C1O3)N=Nc1ccc(cc1)S(=O)(=O)O)cccc2","C22H16N4O5S1",3.118,0,448.084140382,449.091416834,471.073361462,466.11796594,447.07686393,507.097993297999]
["BTM110862",null,null,"JSQMPVKZLZCRNV-UHFFFAOYSA-N","InChI=1S/C9H9ClO4/c10-5-1-2-6-9(14-6)8(5)13-4-3-7(11)12/h1-2,6,9H,3-4H2,(H,11,12)","OC(=O)CCOC1=C(Cl)C=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",111019,"3-(2-Chlorophenoxy)propionic acid","7170-45-8","UZFYWLRSVDZCSF-UHFFFAOYSA-N","JSQMPVKZLZCRNV-UHFFFAOYSA-N","InChI=1S/C9H9ClO4/c10-5-1-2-6-9(14-6)8(5)13-4-3-7(11)12/h1-2,6,9H,3-4H2,(H,11,12)","OC(=O)CCOC1=C(Cl)C=CC2C1O2","JSQMPVKZLZCRNV-UHFFFAOYSA-N","InChI=1S/C9H9ClO4/c10-5-1-2-6-9(14-6)8(5)13-4-3-7(11)12/h1-2,6,9H,3-4H2,(H,11,12)","OC(=O)CCOC1=C(Cl)C=CC2C1O2","C9H9Cl1O4",0.702,0,216.018936478,217.02621293,239.008157558,234.052762036,215.011660026,275.032789393999]
["BTM110887",null,null,"JSRRIHDCPHFJPY-UHFFFAOYSA-N","InChI=1S/C12H2Br8O/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1,21H","Oc1c(Br)c(Br)c(c(c1Br)Br)c1c(Br)c(Br)cc(c1Br)Br","BTMR1047;BTMR1040;BTMR1039","Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2A6;CYP2B6",86408,"2,2',3,3',5,5',6,6'-Octabromobiphenyl","59080-41-0","IQIHDBRYKJLECA-UHFFFAOYSA-N","JSRRIHDCPHFJPY-UHFFFAOYSA-N","InChI=1S/C12H2Br8O/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1,21H","Oc1c(Br)c(Br)c(c(c1Br)Br)c1c(Br)c(Br)cc(c1Br)Br","JSRRIHDCPHFJPY-UHFFFAOYSA-N","InChI=1S/C12H2Br8O/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1,21H","Oc1c(Br)c(Br)c(c(c1Br)Br)c1c(Br)c(Br)cc(c1Br)Br","C12H2Br8O1",9.93999999999999,0,793.357267884,794.364544336,816.346488964,811.391093442,792.349991432,852.3711208]
["BTM111214",null,null,"JTHIJFMRZYOMSC-NVXZRVIBSA-N","InChI=1S/C46H75NO15/c1-13-16-33-28(7)36(59-37-22-32(48)40(30(9)58-37)60-44(47)53)23-46(55,62-33)29(8)41(51)45(10,54)42-34(56-11)18-15-17-24(3)19-26(5)38(49)31(14-2)39(50)27(6)20-25(4)21-35(57-12)43(52)61-42/h13,15-18,20-21,26-34,36-42,48-51,54-55H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,35-21-","C/C=C/C1OC(O)(CC(C1C)OC1CC(O)C(C(O1)C)OC(=N)O)C(C(C(C1OC(=O)/C(=C/C(=C/C(C)C(O)C(C(C(C/C(=C/C=C/C1OC)/C)C)O)CC)/C)/OC)(O)C)O)C","BTMR1075;BTMR0053","Hydroxylation of penultimate aliphatic tertiary carbon;Hydroxylation of alkyl methine","CYP3A4",121008,"Concanamycin A","80890-47-7","DJZCTUVALDDONK-UHFFFAOYSA-N","JTHIJFMRZYOMSC-LKHZVTBXSA-N","InChI=1S/C46H75NO15/c1-13-16-33-28(7)36(59-37-22-32(48)40(30(9)58-37)60-44(47)53)23-46(55,62-33)29(8)41(51)45(10,54)42-34(56-11)18-15-17-24(3)19-26(5)38(49)31(14-2)39(50)27(6)20-25(4)21-35(57-12)43(52)61-42/h13,15-18,20-21,26-34,36-42,48-51,54-55H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15?,24-17?,25-20?,35-21?","C/C=C/C1OC(O)(CC(C1C)OC1CC(O)C(C(O1)C)OC(=N)O)C(C(C(C1OC(=O)C(=CC(=CC(C)C(O)C(C(C(CC(=CC=CC1OC)C)C)O)CC)C)OC)(O)C)O)C","JTHIJFMRZYOMSC-UHFFFAOYSA-N","InChI=1S/C46H75NO15/c1-13-16-33-28(7)36(59-37-22-32(48)40(30(9)58-37)60-44(47)53)23-46(55,62-33)29(8)41(51)45(10,54)42-34(56-11)18-15-17-24(3)19-26(5)38(49)31(14-2)39(50)27(6)20-25(4)21-35(57-12)43(52)61-42/h13,15-18,20-21,26-34,36-42,48-51,54-55H,14,19,22-23H2,1-12H3,(H2,47,53)","CC=CC1OC(O)(CC(C1C)OC1CC(O)C(C(O1)C)OC(=N)O)C(C(C(C1OC(=O)C(=CC(=CC(C)C(O)C(C(C(CC(=CC=CC1OC)C)C)O)CC)C)OC)(O)C)O)C","C46H75N1O15",5.22399999999999,0,881.51367071,882.520947162,904.50289179,899.547496268,880.506394258,940.527523626]
["BTM111548",null,null,"JTXXWOIVZWZFCK-UHFFFAOYSA-N","InChI=1S/C21H28NO/c23-21(16-7-3-1-4-8-16,9-12-22-10-5-2-6-11-22)20-15-13-17-18(14-15)19(17)20/h1,3-4,7-8,10,15,17-20,23H,2,5-6,9,11-14H2/q+1","OC(C1C2CC3C1C3C2)(c1ccccc1)CC[N+]1=CCCCC1","BTMR1187","Formation of imminium ion from N-substituted piperidine","CYP2C19;CYP3A4",21166,"Triperiden","14617-17-5","VZBIEBUSGOHPRM-UHFFFAOYSA-N","JTXXWOIVZWZFCK-UHFFFAOYSA-N","InChI=1S/C21H28NO/c23-21(16-7-3-1-4-8-16,9-12-22-10-5-2-6-11-22)20-15-13-17-18(14-15)19(17)20/h1,3-4,7-8,10,15,17-20,23H,2,5-6,9,11-14H2/q+1","OC(C1C2CC3C1C3C2)(c1ccccc1)CC[N+]1=CCCCC1","JTXXWOIVZWZFCK-UHFFFAOYSA-N","InChI=1S/C21H28NO/c23-21(16-7-3-1-4-8-16,9-12-22-10-5-2-6-11-22)20-15-13-17-18(14-15)19(17)20/h1,3-4,7-8,10,15,17-20,23H,2,5-6,9,11-14H2/q+1","OC(C1C2CC3C1C3C2)(c1ccccc1)CC[N+]1=CCCCC1","C21H28N1O1",4.071,1,310.217089526,311.224365978,333.206310606,328.250915084,309.209813074,369.230942441999]
["BTM111880",null,null,"JUOYGOHTZCDYRE-UHFFFAOYSA-N","InChI=1S/C15H22O6/c1-7-9-4-5-14(3)19-13-15(9,21-20-14)10(6-11(7)16)8(2)12(17)18-13/h7-11,13,16H,4-6H2,1-3H3","OC1CC2C(C)C(=O)OC3C42C(C1C)CCC(OO4)(O3)C","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",95307,"Artemisinin","63968-64-9","BLUAFEHZUWYNDE-UHFFFAOYSA-N","JUOYGOHTZCDYRE-UHFFFAOYSA-N","InChI=1S/C15H22O6/c1-7-9-4-5-14(3)19-13-15(9,21-20-14)10(6-11(7)16)8(2)12(17)18-13/h7-11,13,16H,4-6H2,1-3H3","OC1CC2C(C)C(=O)OC3C42C(C1C)CCC(OO4)(O3)C","JUOYGOHTZCDYRE-UHFFFAOYSA-N","InChI=1S/C15H22O6/c1-7-9-4-5-14(3)19-13-15(9,21-20-14)10(6-11(7)16)8(2)12(17)18-13/h7-11,13,16H,4-6H2,1-3H3","OC1CC2C(C)C(=O)OC3C42C(C1C)CCC(OO4)(O3)C","C15H22O6",1.587,0,298.141638424,299.148914876,321.130859504,316.175463982,297.134361972,357.155491339999]
["BTM112208",null,null,"JVHNMCCZJAACLD-UHFFFAOYSA-N","InChI=1S/C10H11F2NO5S/c1-5(14)4-19(17,18)13-7-3-2-6(11)8(9(7)12)10(15)16/h2-3,5,13-14H,4H2,1H3,(H,15,16)","CC(CS(=O)(=O)Nc1ccc(c(c1F)C(=O)O)F)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",6187,"2,6-Difluoro-3-[(propane-1-sulfonyl)amino]benzoic acid","1103234-56-5","RTAWCKGXCGSFJI-UHFFFAOYSA-N","JVHNMCCZJAACLD-UHFFFAOYSA-N","InChI=1S/C10H11F2NO5S/c1-5(14)4-19(17,18)13-7-3-2-6(11)8(9(7)12)10(15)16/h2-3,5,13-14H,4H2,1H3,(H,15,16)","CC(CS(=O)(=O)Nc1ccc(c(c1F)C(=O)O)F)O","JVHNMCCZJAACLD-UHFFFAOYSA-N","InChI=1S/C10H11F2NO5S/c1-5(14)4-19(17,18)13-7-3-2-6(11)8(9(7)12)10(15)16/h2-3,5,13-14H,4H2,1H3,(H,15,16)","CC(CS(=O)(=O)Nc1ccc(c(c1F)C(=O)O)F)O","C10H11F2N1O5S1",1.31399999999999,0,295.032599592,296.039876044,318.021820672,313.06642515,294.02532314,354.046452507999]
["BTM112540",null,null,"JVYNPVAGYDECAS-UHFFFAOYSA-N","InChI=1S/C16H15BrO3/c17-11-14(18)16(15(19)20,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14,18H,11H2,(H,19,20)","BrCC(C(c1ccccc1)(c1ccccc1)C(=O)O)O","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP2B6;CYP2C9;CYP3A4",61410,"4-Bromo-2,2-diphenylbutyric acid","37742-98-6","GFIYIIRFIODLLU-UHFFFAOYSA-N","JVYNPVAGYDECAS-UHFFFAOYSA-N","InChI=1S/C16H15BrO3/c17-11-14(18)16(15(19)20,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14,18H,11H2,(H,19,20)","BrCC(C(c1ccccc1)(c1ccccc1)C(=O)O)O","JVYNPVAGYDECAS-UHFFFAOYSA-N","InChI=1S/C16H15BrO3/c17-11-14(18)16(15(19)20,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14,18H,11H2,(H,19,20)","BrCC(C(c1ccccc1)(c1ccccc1)C(=O)O)O","C16H15Br1O3",3.834,0,334.02045724,335.027733692,357.00967832,352.054282798,333.013180788,393.034310155999]
["BTM112871",null,null,"JWQKMFTZPHIEKO-UHFFFAOYSA-N","InChI=1S/C23H28N2O4/c1-28-21-19(10-11-20(26)22(21)29-2)23(27)24-16-12-17-8-9-18(13-16)25(17)14-15-6-4-3-5-7-15/h3-7,10-11,16-18,26H,8-9,12-14H2,1-2H3,(H,24,27)","COc1c(ccc(c1OC)O)C(=NC1CC2CCC(C1)N2Cc1ccccc1)O","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C9;CYP2D6;CYP3A4",116357,"tropapride","76352-13-1","PCIWCYUKRZFCMF-UHFFFAOYSA-N","JWQKMFTZPHIEKO-UHFFFAOYSA-N","InChI=1S/C23H28N2O4/c1-28-21-19(10-11-20(26)22(21)29-2)23(27)24-16-12-17-8-9-18(13-16)25(17)14-15-6-4-3-5-7-15/h3-7,10-11,16-18,26H,8-9,12-14H2,1-2H3,(H,24,27)","COc1c(ccc(c1OC)O)C(=NC1CC2CCC(C1)N2Cc1ccccc1)O","JWQKMFTZPHIEKO-UHFFFAOYSA-N","InChI=1S/C23H28N2O4/c1-28-21-19(10-11-20(26)22(21)29-2)23(27)24-16-12-17-8-9-18(13-16)25(17)14-15-6-4-3-5-7-15/h3-7,10-11,16-18,26H,8-9,12-14H2,1-2H3,(H,24,27)","COc1c(ccc(c1OC)O)C(=NC1CC2CCC(C1)N2Cc1ccccc1)O","C23H28N2O4",3.753,0,396.204907396,397.212183848,419.194128476,414.238732954,395.197630944,455.218760312]
["BTM113202",null,null,"JXIVCWGGLZFWDB-UHFFFAOYSA-N","InChI=1S/C16H22O2/c1-10-8-15(2,3)12-7-14(18)11(9-17)6-13(12)16(10,4)5/h6-7,9-10,18H,8H2,1-5H3","O=Cc1cc2c(cc1O)C(C)(C)CC(C2(C)C)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",7599,"2-Naphthalenecarboxaldehyde, 5,6,7,8-tetrahydro-5,5,7,8,8-pentamethyl-","113221-73-1","IQAZVEUAPIOTDC-UHFFFAOYSA-N","JXIVCWGGLZFWDB-UHFFFAOYSA-N","InChI=1S/C16H22O2/c1-10-8-15(2,3)12-7-14(18)11(9-17)6-13(12)16(10,4)5/h6-7,9-10,18H,8H2,1-5H3","O=Cc1cc2c(cc1O)C(C)(C)CC(C2(C)C)C","JXIVCWGGLZFWDB-UHFFFAOYSA-N","InChI=1S/C16H22O2/c1-10-8-15(2,3)12-7-14(18)11(9-17)6-13(12)16(10,4)5/h6-7,9-10,18H,8H2,1-5H3","O=Cc1cc2c(cc1O)C(C)(C)CC(C2(C)C)C","C16H22O2",5.543,0,246.161979944,247.169256396,269.151201024,264.195805502,245.154703492,305.175832859999]
["BTM113481",null,null,"JXXWPDYSJISLKC-UHFFFAOYSA-N","InChI=1S/C18H20N3O4S/c1-12-3-5-13(6-4-12)26-17-10-14(15(21-19)9-16(17)24-2)20-11-18(23)25-8-7-22/h3-6,9-10,20,22H,7-8,11H2,1-2H3/q+1","OCCOC(=O)CNc1cc(Sc2ccc(cc2)C)c(cc1[N+]#N)OC","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",129658,"2-[(ethoxycarbonyl)methylamino]-5-methoxy-4-[(4-methylphenyl)thio]benzenediazonium hydrogen sulphate","86808-51-7","RVVMGJOPLPEDKX-UHFFFAOYSA-N","JXXWPDYSJISLKC-UHFFFAOYSA-N","InChI=1S/C18H20N3O4S/c1-12-3-5-13(6-4-12)26-17-10-14(15(21-19)9-16(17)24-2)20-11-18(23)25-8-7-22/h3-6,9-10,20,22H,7-8,11H2,1-2H3/q+1","OCCOC(=O)CNc1cc(Sc2ccc(cc2)C)c(cc1[N+]#N)OC","JXXWPDYSJISLKC-UHFFFAOYSA-N","InChI=1S/C18H20N3O4S/c1-12-3-5-13(6-4-12)26-17-10-14(15(21-19)9-16(17)24-2)20-11-18(23)25-8-7-22/h3-6,9-10,20,22H,7-8,11H2,1-2H3/q+1","OCCOC(=O)CNc1cc(Sc2ccc(cc2)C)c(cc1[N+]#N)OC","C18H20N3O4S1",2.721,1,374.11745188,375.124728332,397.10667296,392.151277438,373.110175428,433.131304796]
["BTM113862",null,null,"JYQHBPJZGOBBMF-UHFFFAOYSA-N","InChI=1S/C29H41NO8/c1-36-13-14-37-18-21(27(34)38-23-9-7-19-5-4-6-20(19)15-23)17-29(11-2-3-12-29)28(35)30-22-8-10-24(26(32)33)25(31)16-22/h7,9,15,21-22,24-25,31H,2-6,8,10-14,16-18H2,1H3,(H,30,35)(H,32,33)","COCCOCC(C(=O)Oc1ccc2c(c1)CCC2)CC1(CCCC1)C(=NC1CCC(C(C1)O)C(=O)O)O","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2D6;CYP3A4","9170;11747","Candoxatril;CANDOXATRIL","118785-03-8;123122-55-4","ZTWZVMIYIIVABD-UHFFFAOYSA-N","JYQHBPJZGOBBMF-UHFFFAOYSA-N","InChI=1S/C29H41NO8/c1-36-13-14-37-18-21(27(34)38-23-9-7-19-5-4-6-20(19)15-23)17-29(11-2-3-12-29)28(35)30-22-8-10-24(26(32)33)25(31)16-22/h7,9,15,21-22,24-25,31H,2-6,8,10-14,16-18H2,1H3,(H,30,35)(H,32,33)","COCCOCC(C(=O)Oc1ccc2c(c1)CCC2)CC1(CCCC1)C(=NC1CCC(C(C1)O)C(=O)O)O","JYQHBPJZGOBBMF-UHFFFAOYSA-N","InChI=1S/C29H41NO8/c1-36-13-14-37-18-21(27(34)38-23-9-7-19-5-4-6-20(19)15-23)17-29(11-2-3-12-29)28(35)30-22-8-10-24(26(32)33)25(31)16-22/h7,9,15,21-22,24-25,31H,2-6,8,10-14,16-18H2,1H3,(H,30,35)(H,32,33)","COCCOCC(C(=O)Oc1ccc2c(c1)CCC2)CC1(CCCC1)C(=NC1CCC(C(C1)O)C(=O)O)O","C29H41N1O8",3.552,0,531.283217282,532.290493734,554.272438362,549.31704284,530.27594083,590.297070197999]
["BTM114193",null,null,"JZHOQMSOQKZHJE-UHFFFAOYSA-N","InChI=1S/C22H22N2O3/c1-2-3-5-11-16-21(26)23-14-17(15-9-6-4-7-10-15)20-18(24(23)22(16)27)12-8-13-19(20)25/h4,6-10,12-14,16,25H,2-3,5,11H2,1H3","CCCCCC1C(=O)n2n(C1=O)c1cccc(c1c(c2)c1ccccc1)O","BTMR1032","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",35313,"cinnopentazone","2056-56-6","KATBVKFXGKGUFE-UHFFFAOYSA-N","JZHOQMSOQKZHJE-UHFFFAOYSA-N","InChI=1S/C22H22N2O3/c1-2-3-5-11-16-21(26)23-14-17(15-9-6-4-7-10-15)20-18(24(23)22(16)27)12-8-13-19(20)25/h4,6-10,12-14,16,25H,2-3,5,11H2,1H3","CCCCCC1C(=O)n2n(C1=O)c1cccc(c1c(c2)c1ccccc1)O","JZHOQMSOQKZHJE-UHFFFAOYSA-N","InChI=1S/C22H22N2O3/c1-2-3-5-11-16-21(26)23-14-17(15-9-6-4-7-10-15)20-18(24(23)22(16)27)12-8-13-19(20)25/h4,6-10,12-14,16,25H,2-3,5,11H2,1H3","CCCCCC1C(=O)n2n(C1=O)c1cccc(c1c(c2)c1ccccc1)O","C22H22N2O3",4.29299999999999,0,362.163042584,363.170319036,385.152263664,380.196868142,361.155766132,421.176895499999]
["BTM114525",null,null,"JZYQLAYNJFYILY-YCRREMRBSA-N","InChI=1S/C13H16O4/c1-3-9(2)6-7-17-13(16)11-5-4-10(14)8-12(11)15/h3-5,8,14-15H,6-7H2,1-2H3/b9-3+","C/C=C(/CCOC(=O)c1ccc(cc1O)O)\\C","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP2C9;CYP3A4","97826;97825","3-methyl-3-pentenyl salicylate","65416-15-1","DUVODKYLTOFNJW-UHFFFAOYSA-N","JZYQLAYNJFYILY-YCRREMRBSA-N","InChI=1S/C13H16O4/c1-3-9(2)6-7-17-13(16)11-5-4-10(14)8-12(11)15/h3-5,8,14-15H,6-7H2,1-2H3/b9-3+","C/C=C(/CCOC(=O)c1ccc(cc1O)O)\\C","JZYQLAYNJFYILY-UHFFFAOYSA-N","InChI=1S/C13H16O4/c1-3-9(2)6-7-17-13(16)11-5-4-10(14)8-12(11)15/h3-5,8,14-15H,6-7H2,1-2H3","CC=C(CCOC(=O)c1ccc(cc1O)O)C","C13H16O4",3.145,0,236.104858992,237.112135444,259.094080072,254.13868455,235.09758254,295.118711907999]
["BTM114853",null,null,"KAPATDAYCAGUSJ-UHFFFAOYSA-N","InChI=1S/C10H20N2O2/c1-3-12(4-2)10(14)8-6-5-7-11-9(8)13/h8-9,11,13H,3-7H2,1-2H3","CCN(C(=O)C1CCCNC1O)CC","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP2D6;CYP3A4",55918,"N,N-diethylpiperidine-3-carboxamide","3367-95-1","ZXQKYQVJDRTTLZ-UHFFFAOYSA-N","KAPATDAYCAGUSJ-UHFFFAOYSA-N","InChI=1S/C10H20N2O2/c1-3-12(4-2)10(14)8-6-5-7-11-9(8)13/h8-9,11,13H,3-7H2,1-2H3","CCN(C(=O)C1CCCNC1O)CC","KAPATDAYCAGUSJ-UHFFFAOYSA-N","InChI=1S/C10H20N2O2/c1-3-12(4-2)10(14)8-6-5-7-11-9(8)13/h8-9,11,13H,3-7H2,1-2H3","CCN(C(=O)C1CCCNC1O)CC","C10H20N2O2",0.841,0,200.1524779,201.159754352,223.14169898,218.186303458,199.145201448,259.166330815999]
["BTM114878","88488-97-5","88488-97-5","KAQLRXMJTBTBCX-UHFFFAOYSA-N","InChI=1S/C22H14O/c23-16-9-10-19-21-12-15-6-2-1-5-14(15)11-20(21)17-7-3-4-8-18(17)22(19)13-16/h1-13,23H","Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP2E1;CYP3A4",36728,"Dibenz[a,c]anthracene","215-58-7","RAASUWZPTOJQAY-UHFFFAOYSA-N","KAQLRXMJTBTBCX-UHFFFAOYSA-N","InChI=1S/C22H14O/c23-16-9-10-19-21-12-15-6-2-1-5-14(15)11-20(21)17-7-3-4-8-18(17)22(19)13-16/h1-13,23H","Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1","KAQLRXMJTBTBCX-UHFFFAOYSA-N","InChI=1S/C22H14O/c23-16-9-10-19-21-12-15-6-2-1-5-14(15)11-20(21)17-7-3-4-8-18(17)22(19)13-16/h1-13,23H","Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1","C22H14O1",6.67999999999999,0,294.104465068,295.11174152,317.093686148,312.138290626,293.097188616,353.118317984]
["BTM115205",null,null,"KBIGBBTXJZWONI-UHFFFAOYSA-N","InChI=1S/C7H7ClOS/c8-5-2-1-4(3-10)6-7(5)9-6/h1-2,6-7,10H,3H2","SCC1=CC=C(C2C1O2)Cl","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C9;CYP2E1;CYP3A4",92477,"p-Chlorotoluene-alpha-thiol","6258-66-8","GKQXPTHQTXCXEV-UHFFFAOYSA-N","KBIGBBTXJZWONI-UHFFFAOYSA-N","InChI=1S/C7H7ClOS/c8-5-2-1-4(3-10)6-7(5)9-6/h1-2,6-7,10H,3H2","SCC1=CC=C(C2C1O2)Cl","KBIGBBTXJZWONI-UHFFFAOYSA-N","InChI=1S/C7H7ClOS/c8-5-2-1-4(3-10)6-7(5)9-6/h1-2,6-7,10H,3H2","SCC1=CC=C(C2C1O2)Cl","C7H7Cl1O1S1",0.92,0,173.990613284,174.997889736,196.979834364,192.024438842,172.983336832,233.004466199999]
["BTM115537",null,null,"KCAGQBCVDMMOAO-UHFFFAOYSA-N","InChI=1S/C18H26O8/c1-2-22-9-10-24-12-14-26-18(21)16-6-4-3-5-15(16)17(20)25-13-11-23-8-7-19/h3-6,19H,2,7-14H2,1H3","OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOCC","BTMR1129","O-Dealkylation of dialkylether","CYP3A4",8684,"Bis(2-(2-ethoxyethoxy)ethyl) phthalate","117-85-1","BWTZODIETZQWSD-UHFFFAOYSA-N","KCAGQBCVDMMOAO-UHFFFAOYSA-N","InChI=1S/C18H26O8/c1-2-22-9-10-24-12-14-26-18(21)16-6-4-3-5-15(16)17(20)25-13-11-23-8-7-19/h3-6,19H,2,7-14H2,1H3","OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOCC","KCAGQBCVDMMOAO-UHFFFAOYSA-N","InChI=1S/C18H26O8/c1-2-22-9-10-24-12-14-26-18(21)16-6-4-3-5-15(16)17(20)25-13-11-23-8-7-19/h3-6,19H,2,7-14H2,1H3","OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOCC","C18H26O8",1.03799999999999,0,370.162767792,371.170044244,393.151988872,388.19659335,369.15549134,429.176620708]
["BTM115868",null,null,"KCRYHBLJWYPSHL-UHFFFAOYSA-N","InChI=1S/C29H22N4O6S/c34-25-15-14-20(40(38,39)33-23-13-7-6-12-22(23)29(36)37)17-24(25)31-32-27-21-11-5-4-8-18(21)16-26(35)28(27)30-19-9-2-1-3-10-19/h1-17,24,30,33,35H,(H,36,37)","O=C1C=CC(=CC1N=Nc1c(Nc2ccccc2)c(O)cc2c1cccc2)S(=O)(=O)Nc1ccccc1C(=O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP3A4",119570,"2-[[[4-hydroxy-3-[[2-(phenylamino)-1-naphthyl]azo]phenyl]sulphonyl]amino]benzoic acid","79817-64-4","FRDBZXOGFRMCPS-UHFFFAOYSA-N","KCRYHBLJWYPSHL-UHFFFAOYSA-N","InChI=1S/C29H22N4O6S/c34-25-15-14-20(40(38,39)33-23-13-7-6-12-22(23)29(36)37)17-24(25)31-32-27-21-11-5-4-8-18(21)16-26(35)28(27)30-19-9-2-1-3-10-19/h1-17,24,30,33,35H,(H,36,37)","O=C1C=CC(=CC1N=Nc1c(Nc2ccccc2)c(O)cc2c1cccc2)S(=O)(=O)Nc1ccccc1C(=O)O","KCRYHBLJWYPSHL-UHFFFAOYSA-N","InChI=1S/C29H22N4O6S/c34-25-15-14-20(40(38,39)33-23-13-7-6-12-22(23)29(36)37)17-24(25)31-32-27-21-11-5-4-8-18(21)16-26(35)28(27)30-19-9-2-1-3-10-19/h1-17,24,30,33,35H,(H,36,37)","O=C1C=CC(=CC1N=Nc1c(Nc2ccccc2)c(O)cc2c1cccc2)S(=O)(=O)Nc1ccccc1C(=O)O","C29H22N4O6S1",5.615,0,554.126005194,555.133281646,577.115226274,572.159830752,553.118728742,613.13985811]
["BTM116195",null,null,"KDJMRLMEJMFLER-UHFFFAOYSA-N","InChI=1S/C15H10Cl2N4O4/c16-9-5-10-15(25-10)13(17)14(9)20-12(22)6-11(19-20)18-7-1-3-8(4-2-7)21(23)24/h1-5,10,15H,6H2,(H,18,19)","O=C1CC(=NN1C1=C(Cl)C2C(C=C1Cl)O2)Nc1ccc(cc1)N(=O)=O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",56708,"3H-Pyrazol-3-one, 2,4-dihydro-5-[(4-nitrophenyl)amino]-2-(2,4,6-trichlorophenyl)-","34320-82-6","NTDRZJLMIOFNLK-UHFFFAOYSA-N","KDJMRLMEJMFLER-UHFFFAOYSA-N","InChI=1S/C15H10Cl2N4O4/c16-9-5-10-15(25-10)13(17)14(9)20-12(22)6-11(19-20)18-7-1-3-8(4-2-7)21(23)24/h1-5,10,15H,6H2,(H,18,19)","O=C1CC(=NN1C1=C(Cl)C2C(C=C1Cl)O2)Nc1ccc(cc1)[N+](=O)[O-]","KDJMRLMEJMFLER-UHFFFAOYSA-N","InChI=1S/C15H10Cl2N4O4/c16-9-5-10-15(25-10)13(17)14(9)20-12(22)6-11(19-20)18-7-1-3-8(4-2-7)21(23)24/h1-5,10,15H,6H2,(H,18,19)","O=C1CC(=NN1C1=C(Cl)C2C(C=C1Cl)O2)Nc1ccc(cc1)[N+](=O)[O-]","C15H10Cl2N4O4",2.535,0,380.00791026,381.015186712,402.99713134,398.041735818,379.000633808,439.021763176]
["BTM116527","6-(dimethylaminomethyl)-1-(3-hydroxyphenyl)cyclohexane-1,3-diol",null,"KEBATUUZCBAPEK-UHFFFAOYSA-N","InChI=1S/C15H23NO3/c1-16(2)10-12-6-7-14(18)9-15(12,19)11-4-3-5-13(17)8-11/h3-5,8,12,14,17-19H,6-7,9-10H2,1-2H3","CN(CC1CCC(CC1(O)c1cccc(c1)O)O)C","BTMR1132;BTMR0052;BTMR1133;BTMR1131","O-Aryl dealkylation not adjacent to substituted carbon;O-Dealkylation;O-Aryl demethylation;O-Aryl dealkylation adjacent to substituted carbon","CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",31745,"AXOMADOL","187219-95-0","LQJLLAOISDVBJM-UHFFFAOYSA-N","KEBATUUZCBAPEK-UHFFFAOYSA-N","InChI=1S/C15H23NO3/c1-16(2)10-12-6-7-14(18)9-15(12,19)11-4-3-5-13(17)8-11/h3-5,8,12,14,17-19H,6-7,9-10H2,1-2H3","CN(CC1CCC(CC1(O)c1cccc(c1)O)O)C","KEBATUUZCBAPEK-UHFFFAOYSA-N","InChI=1S/C15H23NO3/c1-16(2)10-12-6-7-14(18)9-15(12,19)11-4-3-5-13(17)8-11/h3-5,8,12,14,17-19H,6-7,9-10H2,1-2H3","CN(CC1CCC(CC1(O)c1cccc(c1)O)O)C","C15H23N1O3",0.871999999999999,0,265.167793606,266.175070058,288.157014686,283.201619164,264.160517154,324.181646522]
["BTM116855",null,null,"KETGTEKWVWXZJY-UHFFFAOYSA-N","InChI=1S/C38H43N3O/c1-6-40(7-2)32-21-15-29(16-22-32)38(30-17-23-33(24-18-30)41(8-3)28(5)42)36-25-26-37(35-12-10-9-11-34(35)36)39-31-19-13-27(4)14-20-31/h9-26,28,38-39,42H,6-8H2,1-5H3","CCN(c1ccc(cc1)C(c1ccc(c2c1cccc2)Nc1ccc(cc1)C)c1ccc(cc1)N(C(O)C)CC)CC","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2B6;CYP2C19;CYP2D6",69518,"[Name confidential or not available]","4692-38-0","DBHURVUQYKEAIL-UHFFFAOYSA-N","KETGTEKWVWXZJY-UHFFFAOYSA-N","InChI=1S/C38H43N3O/c1-6-40(7-2)32-21-15-29(16-22-32)38(30-17-23-33(24-18-30)41(8-3)28(5)42)36-25-26-37(35-12-10-9-11-34(35)36)39-31-19-13-27(4)14-20-31/h9-26,28,38-39,42H,6-8H2,1-5H3","CCN(c1ccc(cc1)C(c1ccc(c2c1cccc2)Nc1ccc(cc1)C)c1ccc(cc1)N(C(O)C)CC)CC","KETGTEKWVWXZJY-UHFFFAOYSA-N","InChI=1S/C38H43N3O/c1-6-40(7-2)32-21-15-29(16-22-32)38(30-17-23-33(24-18-30)41(8-3)28(5)42)36-25-26-37(35-12-10-9-11-34(35)36)39-31-19-13-27(4)14-20-31/h9-26,28,38-39,42H,6-8H2,1-5H3","CCN(c1ccc(cc1)C(c1ccc(c2c1cccc2)Nc1ccc(cc1)C)c1ccc(cc1)N(C(O)C)CC)CC","C38H43N3O1",10.1449999999999,0,557.340613026,558.347889478,580.329834106,575.374438584,556.333336574,616.354465941999]
["BTM117188","3-Phenylbenzaldehyde","1204-60-0","KFKSIUOALVIACE-UHFFFAOYSA-N","InChI=1S/C13H10O/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-10H","O=Cc1cccc(c1)c1ccccc1","BTMR1144","N-Dealkylation of alicyclic tertiary amine","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",57681,"BIFEPRUNOX","350992-10-8","CYGODHVAJQTCBG-UHFFFAOYSA-N","KFKSIUOALVIACE-UHFFFAOYSA-N","InChI=1S/C13H10O/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-10H","O=Cc1cccc(c1)c1ccccc1","KFKSIUOALVIACE-UHFFFAOYSA-N","InChI=1S/C13H10O/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-10H","O=Cc1cccc(c1)c1ccccc1","C13H10O1",3.658,0,182.07316494,183.080441392,205.06238602,200.106990498,181.065888488,241.087017856]
["BTM117522",null,null,"KGCOUKUCHTWGGD-UHFFFAOYSA-N","InChI=1S/C18H22FN5O9S/c1-10(19)18(27,33-14(25)9-30-2)15-11(6-5-7-20-15)34(28,29)24-17(26)23-16-21-12(31-3)8-13(22-16)32-4/h5-8,10,27H,9H2,1-4H3,(H2,21,22,23,24,26)","COCC(=O)OC(c1ncccc1S(=O)(=O)NC(=Nc1nc(OC)cc(n1)OC)O)(C(F)C)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP2C8;CYP2C9;CYP2D6;CYP3A4",65505,"flucetosulfuron","412928-75-7","FICWGWVVIRLNRB-UHFFFAOYSA-N","KGCOUKUCHTWGGD-UHFFFAOYSA-N","InChI=1S/C18H22FN5O9S/c1-10(19)18(27,33-14(25)9-30-2)15-11(6-5-7-20-15)34(28,29)24-17(26)23-16-21-12(31-3)8-13(22-16)32-4/h5-8,10,27H,9H2,1-4H3,(H2,21,22,23,24,26)","COCC(=O)OC(c1ncccc1S(=O)(=O)NC(=Nc1nc(OC)cc(n1)OC)O)(C(F)C)O","KGCOUKUCHTWGGD-UHFFFAOYSA-N","InChI=1S/C18H22FN5O9S/c1-10(19)18(27,33-14(25)9-30-2)15-11(6-5-7-20-15)34(28,29)24-17(26)23-16-21-12(31-3)8-13(22-16)32-4/h5-8,10,27H,9H2,1-4H3,(H2,21,22,23,24,26)","COCC(=O)OC(c1ncccc1S(=O)(=O)NC(=Nc1nc(OC)cc(n1)OC)O)(C(F)C)O","C18H22F1N5O9S1",0.638999999999999,0,503.112226264,504.119502716,526.101447344,521.146051822,502.104949812,562.12607918]
["BTM117850",null,null,"KGTVHTUSWPRZKS-UHFFFAOYSA-N","InChI=1S/C23H28N2O6/c1-3-15(2)20(25-23(30)31-14-17-9-11-18(26)12-10-17)21(27)24-19(22(28)29)13-16-7-5-4-6-8-16/h4-12,15,19-20,26H,3,13-14H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)","CCC(C(C(=NC(C(=O)O)Cc1ccccc1)O)N=C(OCc1ccc(cc1)O)O)C","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP3A4",15099,"3-Phenyl-N-(N-((phenylmethoxy)carbonyl)-L-isoleucyl)-L-alanine","13254-07-4","ARWIWKBRNYMFJM-UHFFFAOYSA-N","KGTVHTUSWPRZKS-UHFFFAOYSA-N","InChI=1S/C23H28N2O6/c1-3-15(2)20(25-23(30)31-14-17-9-11-18(26)12-10-17)21(27)24-19(22(28)29)13-16-7-5-4-6-8-16/h4-12,15,19-20,26H,3,13-14H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)","CCC(C(C(=NC(C(=O)O)Cc1ccccc1)O)N=C(OCc1ccc(cc1)O)O)C","KGTVHTUSWPRZKS-UHFFFAOYSA-N","InChI=1S/C23H28N2O6/c1-3-15(2)20(25-23(30)31-14-17-9-11-18(26)12-10-17)21(27)24-19(22(28)29)13-16-7-5-4-6-8-16/h4-12,15,19-20,26H,3,13-14H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)","CCC(C(C(=NC(C(=O)O)Cc1ccccc1)O)N=C(OCc1ccc(cc1)O)O)C","C23H28N2O6",3.82,0,428.194736636,429.202013088,451.183957716,446.228562194,427.187460184,487.208589552]
["BTM118181",null,null,"KHMKRWCDHVPWCU-UHFFFAOYSA-N","InChI=1S/C19H24O2/c1-18(2,3)16-12-14(8-11-17(16)21)19(4,5)13-6-9-15(20)10-7-13/h6-12,20-21H,1-5H3","Oc1ccc(cc1)C(c1ccc(c(c1)C(C)(C)C)O)(C)C","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19;CYP2E1",82031,"2-(1,1-Dimethylethyl)-4-(1-methyl-1-phenylethyl)phenol","56187-92-9","UYHCLPYFSWPVDZ-UHFFFAOYSA-N","KHMKRWCDHVPWCU-UHFFFAOYSA-N","InChI=1S/C19H24O2/c1-18(2,3)16-12-14(8-11-17(16)21)19(4,5)13-6-9-15(20)10-7-13/h6-12,20-21H,1-5H3","Oc1ccc(cc1)C(c1ccc(c(c1)C(C)(C)C)O)(C)C","KHMKRWCDHVPWCU-UHFFFAOYSA-N","InChI=1S/C19H24O2/c1-18(2,3)16-12-14(8-11-17(16)21)19(4,5)13-6-9-15(20)10-7-13/h6-12,20-21H,1-5H3","Oc1ccc(cc1)C(c1ccc(c(c1)C(C)(C)C)O)(C)C","C19H24O2",6.128,0,284.177630008,285.18490646,307.166851088,302.211455566,283.170353556,343.191482924]
["BTM118512",null,null,"KIEAPMLTIHMOFT-UHFFFAOYSA-N","InChI=1S/C30H20ClN7O14S3/c31-28-34-29(32-13-3-4-15(27(41)42)18(39)9-13)36-30(35-28)33-17-10-14(53(43,44)45)7-12-8-20(54(46,47)48)23(24(40)21(12)17)38-37-16-5-1-11-2-6-19-25(52-19)22(11)26(16)55(49,50)51/h1-10,19,23,25,39H,(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,32,33,34,35,36)","Clc1[nH]c(=Nc2cc(cc3c2C(=O)C(C(=C3)S(=O)(=O)O)N=Nc2ccc3c(c2S(=O)(=O)O)C2OC2C=C3)S(=O)(=O)O)[nH]c(=Nc2ccc(c(c2)O)C(=O)O)n1","BTMR1027","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",128715,"Tetrasodium 4-[[4-chloro-6-[[8-hydroxy-3,6-disulphonato-7-[(1-sulphonato-2-naphthyl)azo]-1-naphthyl]amino]-1,3,5-triazin-2-yl]amino]salicylate","85750-22-7","MUPNQOIXDLNIIK-UHFFFAOYSA-N","KIEAPMLTIHMOFT-UHFFFAOYSA-N","InChI=1S/C30H20ClN7O14S3/c31-28-34-29(32-13-3-4-15(27(41)42)18(39)9-13)36-30(35-28)33-17-10-14(53(43,44)45)7-12-8-20(54(46,47)48)23(24(40)21(12)17)38-37-16-5-1-11-2-6-19-25(52-19)22(11)26(16)55(49,50)51/h1-10,19,23,25,39H,(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,32,33,34,35,36)","Clc1[nH]c(=Nc2cc(cc3c2C(=O)C(C(=C3)S(=O)(=O)O)N=Nc2ccc3c(c2S(=O)(=O)O)C2OC2C=C3)S(=O)(=O)O)[nH]c(=Nc2ccc(c(c2)O)C(=O)O)n1","KIEAPMLTIHMOFT-UHFFFAOYSA-N","InChI=1S/C30H20ClN7O14S3/c31-28-34-29(32-13-3-4-15(27(41)42)18(39)9-13)36-30(35-28)33-17-10-14(53(43,44)45)7-12-8-20(54(46,47)48)23(24(40)21(12)17)38-37-16-5-1-11-2-6-19-25(52-19)22(11)26(16)55(49,50)51/h1-10,19,23,25,39H,(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,32,33,34,35,36)","Clc1[nH]c(=Nc2cc(cc3c2C(=O)C(C(=C3)S(=O)(=O)O)N=Nc2ccc3c(c2S(=O)(=O)O)C2OC2C=C3)S(=O)(=O)O)[nH]c(=Nc2ccc(c(c2)O)C(=O)O)n1","C30H20Cl1N7O14S3",1.407,0,832.99188829,833.999164742,855.98110937,851.025713848,831.984611838,892.005741206]
["BTM118840",null,null,"KIVGOMRJIUEUCG-UHFFFAOYSA-N","InChI=1S/C7H6FNO4/c1-12-5-3(8)2-4(9(10)11)6-7(5)13-6/h2,6-7H,1H3","COC1=C(F)C=C(C2C1O2)N(=O)=O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",68809,"2-Fluoro-4-nitroanisole","455-93-6","XGMVTXUXZUPGGY-UHFFFAOYSA-N","KIVGOMRJIUEUCG-UHFFFAOYSA-N","InChI=1S/C7H6FNO4/c1-12-5-3(8)2-4(9(10)11)6-7(5)13-6/h2,6-7H,1H3","COC1=C(F)C=C(C2C1O2)[N+](=O)[O-]","KIVGOMRJIUEUCG-UHFFFAOYSA-N","InChI=1S/C7H6FNO4/c1-12-5-3(8)2-4(9(10)11)6-7(5)13-6/h2,6-7H,1H3","COC1=C(F)C=C(C2C1O2)[N+](=O)[O-]","C7H6F1N1O4",0.588,0,187.028085882,188.035362334,210.017306962,205.06191144,186.02080943,246.041938798]
["BTM118865",null,null,"KIWNBKWNDAACNH-FMQUCBEESA-N","InChI=1S/C18H16N2O8S2/c1-9-5-10(2)16(29(23,24)25)7-14(9)19-20-15-8-17(30(26,27)28)13-6-11(21)3-4-12(13)18(15)22/h3-8,21-22H,1-2H3,(H,23,24,25)(H,26,27,28)/b20-19+","Oc1ccc2c(c1)c(cc(c2O)/N=N/c1cc(c(cc1C)C)S(=O)(=O)O)S(=O)(=O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C9;CYP2C19;CYP3A4","68773;22255","FD&C Red 4;FD&C Red 4 parent","4548-53-2;14918-59-3","DZCOAQKTFAIFRV-UHFFFAOYSA-N","KIWNBKWNDAACNH-FMQUCBEESA-N","InChI=1S/C18H16N2O8S2/c1-9-5-10(2)16(29(23,24)25)7-14(9)19-20-15-8-17(30(26,27)28)13-6-11(21)3-4-12(13)18(15)22/h3-8,21-22H,1-2H3,(H,23,24,25)(H,26,27,28)/b20-19+","Oc1ccc2c(c1)c(cc(c2O)/N=N/c1cc(c(cc1C)C)S(=O)(=O)O)S(=O)(=O)O","KIWNBKWNDAACNH-UHFFFAOYSA-N","InChI=1S/C18H16N2O8S2/c1-9-5-10(2)16(29(23,24)25)7-14(9)19-20-15-8-17(30(26,27)28)13-6-11(21)3-4-12(13)18(15)22/h3-8,21-22H,1-2H3,(H,23,24,25)(H,26,27,28)","Oc1ccc2c(c1)c(cc(c2O)N=Nc1cc(c(cc1C)C)S(=O)(=O)O)S(=O)(=O)O","C18H16N2O8S2",2.23399999999999,0,452.034806952,453.042083404,475.024028032,470.06863251,451.0275305,511.048659867999]
["BTM119195",null,null,"KJMIPLSDMUWDLU-YFHOEESVSA-N","InChI=1S/C46H69NO14/c1-25-16-34-39-36(23-44(59-39)28(4)21-41(6,52)24-47-44)57-43(19-25,56-34)20-26(2)38-29(5)31(48)22-45(53,60-38)40(51)35-18-33-32(54-35)17-27(3)46(58-33)15-14-42(61-46)13-9-11-30(55-42)10-7-8-12-37(49)50/h7,9-10,13,25,27-36,38-40,47-48,51-53H,2,8,11-12,14-24H2,1,3-6H3,(H,49,50)/b10-7-","OC(=O)CC/C=C\\C1CC=CC2(O1)CCC1(O2)OC2CC(OC2CC1C)C(C1(O)CC(O)C(C(O1)C(=C)CC12CC(C)CC(O1)C1C(O2)CC2(O1)NCC(CC2C)(C)O)C)O","BTMR1075","Hydroxylation of penultimate aliphatic tertiary carbon","CYP3A4",56888,"22-Desmethyl-23-hydroxyazaspiracid","344422-51-1","VQUZGOMLLDAZQP-UHFFFAOYSA-N","KJMIPLSDMUWDLU-YFHOEESVSA-N","InChI=1S/C46H69NO14/c1-25-16-34-39-36(23-44(59-39)28(4)21-41(6,52)24-47-44)57-43(19-25,56-34)20-26(2)38-29(5)31(48)22-45(53,60-38)40(51)35-18-33-32(54-35)17-27(3)46(58-33)15-14-42(61-46)13-9-11-30(55-42)10-7-8-12-37(49)50/h7,9-10,13,25,27-36,38-40,47-48,51-53H,2,8,11-12,14-24H2,1,3-6H3,(H,49,50)/b10-7-","OC(=O)CC/C=C\\C1CC=CC2(O1)CCC1(O2)OC2CC(OC2CC1C)C(C1(O)CC(O)C(C(O1)C(=C)CC12CC(C)CC(O1)C1C(O2)CC2(O1)NCC(CC2C)(C)O)C)O","KJMIPLSDMUWDLU-UHFFFAOYSA-N","InChI=1S/C46H69NO14/c1-25-16-34-39-36(23-44(59-39)28(4)21-41(6,52)24-47-44)57-43(19-25,56-34)20-26(2)38-29(5)31(48)22-45(53,60-38)40(51)35-18-33-32(54-35)17-27(3)46(58-33)15-14-42(61-46)13-9-11-30(55-42)10-7-8-12-37(49)50/h7,9-10,13,25,27-36,38-40,47-48,51-53H,2,8,11-12,14-24H2,1,3-6H3,(H,49,50)","OC(=O)CCC=CC1CC=CC2(O1)CCC1(O2)OC2CC(OC2CC1C)C(C1(O)CC(O)C(C(O1)C(=C)CC12CC(C)CC(O1)C1C(O2)CC2(O1)NCC(CC2C)(C)O)C)O","C46H69N1O14",2.967,0,859.471805898,860.47908235,882.461026978,877.505631456,858.464529446,918.485658814]
["BTM119528",null,null,"KKBVEHRWGVYAHX-UHFFFAOYSA-N","InChI=1S/C21H33NO7/c1-3-4-5-6-7-8-9-10-11-17(23)21(27)22(2)13-20(26)29-14-16-12-18(24)19(25)15-28-16/h12,17,23H,3-11,13-15H2,1-2H3","CCCCCCCCCCC(C(=O)N(CC(=O)OCC1=CC(=O)C(=O)CO1)C)O","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP3A4",138216,"(5-Hydroxy-4-oxo-4H-pyran-2-yl)methyl N-methyl-N-(1-oxododecyl)aminoacetate","94030-74-7","YLUFDIXWBOPSTP-UHFFFAOYSA-N","KKBVEHRWGVYAHX-UHFFFAOYSA-N","InChI=1S/C21H33NO7/c1-3-4-5-6-7-8-9-10-11-17(23)21(27)22(2)13-20(26)29-14-16-12-18(24)19(25)15-28-16/h12,17,23H,3-11,13-15H2,1-2H3","CCCCCCCCCCC(C(=O)N(CC(=O)OCC1=CC(=O)C(=O)CO1)C)O","KKBVEHRWGVYAHX-UHFFFAOYSA-N","InChI=1S/C21H33NO7/c1-3-4-5-6-7-8-9-10-11-17(23)21(27)22(2)13-20(26)29-14-16-12-18(24)19(25)15-28-16/h12,17,23H,3-11,13-15H2,1-2H3","CCCCCCCCCCC(C(=O)N(CC(=O)OCC1=CC(=O)C(=O)CO1)C)O","C21H33N1O7",3.18599999999999,0,411.225702406,412.232978858,434.214923486,429.259527964,410.218425954,470.239555321999]
["BTM119860",null,null,"KKSAGFAKPCGTNW-UHFFFAOYSA-N","InChI=1S/C7H5Cl3O/c8-3-4-5(9)1-2-6(11)7(4)10/h1-2,11H,3H2","ClCc1c(Cl)ccc(c1Cl)O","BTMR1041;BTMR1040","Hydroxylation of aromatic carbon para to halide group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2E1;CYP3A4;CYP2A6;CYP2B6;CYP2D6",34376,"alpha-2,6-Trichlorotoluene","2014-83-7","LBOBESSDSGODDD-UHFFFAOYSA-N","KKSAGFAKPCGTNW-UHFFFAOYSA-N","InChI=1S/C7H5Cl3O/c8-3-4-5(9)1-2-6(11)7(4)10/h1-2,11H,3H2","ClCc1c(Cl)ccc(c1Cl)O","KKSAGFAKPCGTNW-UHFFFAOYSA-N","InChI=1S/C7H5Cl3O/c8-3-4-5(9)1-2-6(11)7(4)10/h1-2,11H,3H2","ClCc1c(Cl)ccc(c1Cl)O","C7H5Cl3O1",3.323,0,209.94059791,210.947874362,232.92981899,227.974423468,208.933321458,268.954450825999]
["BTM120187",null,null,"KLJJVPCITFBCNF-UHFFFAOYSA-N","InChI=1S/C13H7Cl2NO2S/c14-7-5-9-12(10(17)6-7)19-11-4-2-1-3-8(11)16(9)13(15)18/h1-6,17H","Clc1cc(O)c2c(c1)N(C(=O)Cl)c1c(S2)cccc1","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",60032,"2-Chloro-10H-phenothiazine-10-carbonyl chloride","36798-98-8","WIUVDRZGTJXTCE-UHFFFAOYSA-N","KLJJVPCITFBCNF-UHFFFAOYSA-N","InChI=1S/C13H7Cl2NO2S/c14-7-5-9-12(10(17)6-7)19-11-4-2-1-3-8(11)16(9)13(15)18/h1-6,17H","Clc1cc(O)c2c(c1)N(C(=O)Cl)c1c(S2)cccc1","KLJJVPCITFBCNF-UHFFFAOYSA-N","InChI=1S/C13H7Cl2NO2S/c14-7-5-9-12(10(17)6-7)19-11-4-2-1-3-8(11)16(9)13(15)18/h1-6,17H","Clc1cc(O)c2c(c1)N(C(=O)Cl)c1c(S2)cccc1","C13H7Cl2N1O2S1",3.769,0,310.957454624,311.964731076,333.946675704,328.991280182,309.950178172,369.97130754]
["BTM120518",null,null,"KMBRIVBZPGQHNX-UHFFFAOYSA-N","InChI=1S/C16H18N2O5S/c1-9(2)22-11-5-3-10(4-6-11)16(19)18-24(20,21)13-8-7-12(17)14-15(13)23-14/h3-9,14-15H,17H2,1-2H3,(H,18,19)","CC(Oc1ccc(cc1)C(=O)NS(=O)(=O)C1=CC=C(C2C1O2)N)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",8346,"sulfaproxyline","116-42-7","FBFBRAFXKGRRHI-UHFFFAOYSA-N","UEJJLFIAONZKRA-UHFFFAOYSA-N","InChI=1S/C16H18N2O5S/c1-9(2)22-11-5-3-10(4-6-11)16(19)18-24(20,21)13-8-7-12(17)14-15(13)23-14/h3-6,8-9,14-15,17H,7H2,1-2H3,(H,18,19)","CC(Oc1ccc(cc1)C(=O)NS(=O)(=O)C1=CCC(=N)C2C1O2)C","UEJJLFIAONZKRA-UHFFFAOYSA-N","InChI=1S/C16H18N2O5S/c1-9(2)22-11-5-3-10(4-6-11)16(19)18-24(20,21)13-8-7-12(17)14-15(13)23-14/h3-6,8-9,14-15,17H,7H2,1-2H3,(H,18,19)","CC(Oc1ccc(cc1)C(=O)NS(=O)(=O)C1=CCC(=N)C2C1O2)C","C16H18N2O5S1",1.153,0,350.093642426,351.100918878,373.082863506,368.127467984,349.086365974,409.107495341999]
["BTM120848",null,null,"KMTMHBNZKBACTN-UHFFFAOYSA-N","InChI=1S/C20H23N3O2/c24-19-20(23(14-21-19)16-7-4-8-17-18(16)25-17)9-11-22(12-10-20)13-15-5-2-1-3-6-15/h1-8,17-18H,9-14H2,(H,21,24)","OC1=NCN(C21CCN(CC2)Cc1ccccc1)C1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",142377,"8-benzyl-1-phenyl-1,3,8-triazaspiro[4,5]decan-4-one","974-41-4","QMECPMOWMNRLSL-UHFFFAOYSA-N","KMTMHBNZKBACTN-UHFFFAOYSA-N","InChI=1S/C20H23N3O2/c24-19-20(23(14-21-19)16-7-4-8-17-18(16)25-17)9-11-22(12-10-20)13-15-5-2-1-3-6-15/h1-8,17-18H,9-14H2,(H,21,24)","OC1=NCN(C21CCN(CC2)Cc1ccccc1)C1=CC=CC2C1O2","KMTMHBNZKBACTN-UHFFFAOYSA-N","InChI=1S/C20H23N3O2/c24-19-20(23(14-21-19)16-7-4-8-17-18(16)25-17)9-11-22(12-10-20)13-15-5-2-1-3-6-15/h1-8,17-18H,9-14H2,(H,21,24)","OC1=NCN(C21CCN(CC2)Cc1ccccc1)C1=CC=CC2C1O2","C20H23N3O2",2.375,0,337.179027006,338.186303458,360.168248086,355.212852564,336.171750554,396.192879922]
["BTM121179",null,null,"KNKJWHJFQZUALA-HTQJGULXSA-N","InChI=1S/C37H27N7O6/c1-38-35(48)27-16-20-5-3-4-6-25(20)31(33(27)46)44-42-23-11-14-29-30(18-23)50-37(40-29)19-7-9-22(10-8-19)41-43-32-26-13-12-24(45)15-21(26)17-28(34(32)47)36(49)39-2/h3-18,31-32,45H,1-2H3,(H,38,48)(H,39,49)/b43-41?,44-42+","CN=C(C1=Cc2ccccc2C(C1=O)/N=N/c1ccc2c(c1)oc(n2)c1ccc(cc1)N=NC1C(=O)C(=Cc2c1ccc(c2)O)C(=NC)O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2D6;CYP3A4",133256,"3-hydroxy-4-[[4-[6-[[2-hydroxy-3-[(methylamino)carbonyl]naphthyl]azo]benzoxazol-2-yl]phenyl]azo]-N-methylnaphthalene-2-carboxamide","90883-70-8","HLFKRZPTBSHXLL-UHFFFAOYSA-N","KNKJWHJFQZUALA-HTQJGULXSA-N","InChI=1S/C37H27N7O6/c1-38-35(48)27-16-20-5-3-4-6-25(20)31(33(27)46)44-42-23-11-14-29-30(18-23)50-37(40-29)19-7-9-22(10-8-19)41-43-32-26-13-12-24(45)15-21(26)17-28(34(32)47)36(49)39-2/h3-18,31-32,45H,1-2H3,(H,38,48)(H,39,49)/b43-41?,44-42+","CN=C(C1=Cc2ccccc2C(C1=O)/N=N/c1ccc2c(c1)oc(n2)c1ccc(cc1)N=NC1C(=O)C(=Cc2c1ccc(c2)O)C(=NC)O)O","KNKJWHJFQZUALA-UHFFFAOYSA-N","InChI=1S/C37H27N7O6/c1-38-35(48)27-16-20-5-3-4-6-25(20)31(33(27)46)44-42-23-11-14-29-30(18-23)50-37(40-29)19-7-9-22(10-8-19)41-43-32-26-13-12-24(45)15-21(26)17-28(34(32)47)36(49)39-2/h3-18,31-32,45H,1-2H3,(H,38,48)(H,39,49)","CN=C(C1=Cc2ccccc2C(C1=O)N=Nc1ccc2c(c1)oc(n2)c1ccc(cc1)N=NC1C(=O)C(=Cc2c1ccc(c2)O)C(=NC)O)O","C37H27N7O6",6.902,0,665.202281654,666.209558106,688.191502734,683.236107212,664.195005202,724.21613457]
["BTM121512",null,null,"KOANCQHVIPEBCF-UHFFFAOYSA-N","InChI=1S/C28H38F3N5O3/c1-19-25(20(2)33-18-32-19)26(38)34-11-9-27(3,10-12-34)35-13-14-36(23(15-35)16-37)24(17-39-4)21-5-7-22(8-6-21)28(29,30)31/h5-8,18,23-24,37H,9-17H2,1-4H3","COCC(N1CCN(CC1CO)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2C9;CYP2C19;CYP3A4",87640,"Vicriviroc maleate","599179-03-0","CNPVJJQCETWNEU-UHFFFAOYSA-N","KOANCQHVIPEBCF-UHFFFAOYSA-N","InChI=1S/C28H38F3N5O3/c1-19-25(20(2)33-18-32-19)26(38)34-11-9-27(3,10-12-34)35-13-14-36(23(15-35)16-37)24(17-39-4)21-5-7-22(8-6-21)28(29,30)31/h5-8,18,23-24,37H,9-17H2,1-4H3","COCC(N1CCN(CC1CO)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F","KOANCQHVIPEBCF-UHFFFAOYSA-N","InChI=1S/C28H38F3N5O3/c1-19-25(20(2)33-18-32-19)26(38)34-11-9-27(3,10-12-34)35-13-14-36(23(15-35)16-37)24(17-39-4)21-5-7-22(8-6-21)28(29,30)31/h5-8,18,23-24,37H,9-17H2,1-4H3","COCC(N1CCN(CC1CO)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F","C28H38F3N5O3",2.238,0,549.292674726,550.299951178,572.281895806,567.326500284,548.285398274,608.306527642]
["BTM121840",null,null,"KORAEXSIXJZYOQ-UHFFFAOYSA-N","InChI=1S/C37H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-38(29-24-27(36(41)42)23-28(25-29)37(43)44)35(40)30-20-18-26-19-21-31-34(45-31)32(26)33(30)39/h18-21,23-25,31,34,39H,2-17,22H2,1H3,(H,41,42)(H,43,44)","CCCCCCCCCCCCCCCCCCN(C(=O)c1ccc2c(c1O)C1OC1C=C2)c1cc(cc(c1)C(=O)O)C(=O)O","BTMR1027","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",46165,"5-[[(1-hydroxy-2-naphthyl)carbonyl]octadecylamino]phthalic acid","26639-29-2","OBCOPYLXZAHBGX-UHFFFAOYSA-N","KORAEXSIXJZYOQ-UHFFFAOYSA-N","InChI=1S/C37H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-38(29-24-27(36(41)42)23-28(25-29)37(43)44)35(40)30-20-18-26-19-21-31-34(45-31)32(26)33(30)39/h18-21,23-25,31,34,39H,2-17,22H2,1H3,(H,41,42)(H,43,44)","CCCCCCCCCCCCCCCCCCN(C(=O)c1ccc2c(c1O)C1OC1C=C2)c1cc(cc(c1)C(=O)O)C(=O)O","KORAEXSIXJZYOQ-UHFFFAOYSA-N","InChI=1S/C37H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-38(29-24-27(36(41)42)23-28(25-29)37(43)44)35(40)30-20-18-26-19-21-31-34(45-31)32(26)33(30)39/h18-21,23-25,31,34,39H,2-17,22H2,1H3,(H,41,42)(H,43,44)","CCCCCCCCCCCCCCCCCCN(C(=O)c1ccc2c(c1O)C1OC1C=C2)c1cc(cc(c1)C(=O)O)C(=O)O","C37H49N1O7",11.6979999999999,0,619.350902918,620.35817937,642.340123998,637.384728476,618.343626466,678.364755833999]
["BTM122171",null,null,"KPHRTAWJVLMMFD-UHFFFAOYSA-N","InChI=1S/C17H14N2O6S/c20-16-11-6-2-1-5-10(11)15(26(23,24)25)9-14(16)19-18-13-8-4-3-7-12(13)17(21)22/h1-9,14,16,20H,(H,21,22)(H,23,24,25)","OC1C(N=Nc2ccccc2C(=O)O)C=C(c2c1cccc2)S(=O)(=O)O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",95547,"Disodium 2-[(1-hydroxy-4-sulphonato-2-naphthyl)azo]benzoate","6408-82-8","WMZQQZWJEWLXSI-UHFFFAOYSA-N","KPHRTAWJVLMMFD-UHFFFAOYSA-N","InChI=1S/C17H14N2O6S/c20-16-11-6-2-1-5-10(11)15(26(23,24)25)9-14(16)19-18-13-8-4-3-7-12(13)17(21)22/h1-9,14,16,20H,(H,21,22)(H,23,24,25)","OC1C(N=Nc2ccccc2C(=O)O)C=C(c2c1cccc2)S(=O)(=O)O","KPHRTAWJVLMMFD-UHFFFAOYSA-N","InChI=1S/C17H14N2O6S/c20-16-11-6-2-1-5-10(11)15(26(23,24)25)9-14(16)19-18-13-8-4-3-7-12(13)17(21)22/h1-9,14,16,20H,(H,21,22)(H,23,24,25)","OC1C(N=Nc2ccccc2C(=O)O)C=C(c2c1cccc2)S(=O)(=O)O","C17H14N2O6S1",1.831,0,374.057256918,375.06453337,397.046477998,392.091082476,373.049980466,433.071109833999]
["BTM122504",null,null,"KPXSYHPJPPNOJV-UHFFFAOYSA-N","InChI=1S/C14H8Cl2N2O2/c15-10-7-6-9(11(16)12(10)19)14-18-17-13(20-14)8-4-2-1-3-5-8/h1-7,19H","Clc1ccc(c(c1O)Cl)c1nnc(o1)c1ccccc1","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",92709,"2-(2,4-Dichlorophenyl)-5-phenyl-1,3,4-oxadiazole","62682-01-3","CCNNEJPCNXRSQA-UHFFFAOYSA-N","KPXSYHPJPPNOJV-UHFFFAOYSA-N","InChI=1S/C14H8Cl2N2O2/c15-10-7-6-9(11(16)12(10)19)14-18-17-13(20-14)8-4-2-1-3-5-8/h1-7,19H","Clc1ccc(c(c1O)Cl)c1nnc(o1)c1ccccc1","KPXSYHPJPPNOJV-UHFFFAOYSA-N","InChI=1S/C14H8Cl2N2O2/c15-10-7-6-9(11(16)12(10)19)14-18-17-13(20-14)8-4-2-1-3-5-8/h1-7,19H","Clc1ccc(c(c1O)Cl)c1nnc(o1)c1ccccc1","C14H8Cl2N2O2",5.683,0,305.996282936,307.003559388,328.985504016,324.030108494,304.989006484,365.010135851999]
["BTM122832","5-Hydroxynaphthalene-1,4-dione","481-39-0","KQPYUDDGWXQXHS-UHFFFAOYSA-N","InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H","O=C1C=CC(=O)c2c1c(O)ccc2","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP3A4",13533,"1,4-naphthalene-dione|naphthalene-1,4-dione","130-15-4","FRASJONUBLZVQX-UHFFFAOYSA-N","KQPYUDDGWXQXHS-UHFFFAOYSA-N","InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H","O=C1C=CC(=O)c2c1c(O)ccc2","KQPYUDDGWXQXHS-UHFFFAOYSA-N","InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H","O=C1C=CC(=O)c2c1c(O)ccc2","C10H6O3",1.034,0,174.031694052,175.038970504,197.020915132,192.06551961,173.0244176,233.045546968]
["BTM122857",null,null,"KQRVCWFXMJKCSE-UHFFFAOYSA-N","InChI=1S/C16H15NO2/c1-19-12-7-8-14-13(9-12)16(18)10-15(17-14)11-5-3-2-4-6-11/h2-9,16,18H,10H2,1H3","COc1ccc2c(c1)C(O)CC(=N2)c1ccccc1","BTMR1171","Reduction of ketone to alcohol","CYP2C9",83496,"6-methoxy-2-phenyl-4-quinolone","57183-50-3","CNHOEVVUDMESGI-UHFFFAOYSA-N","KQRVCWFXMJKCSE-UHFFFAOYSA-N","InChI=1S/C16H15NO2/c1-19-12-7-8-14-13(9-12)16(18)10-15(17-14)11-5-3-2-4-6-11/h2-9,16,18H,10H2,1H3","COc1ccc2c(c1)C(O)CC(=N2)c1ccccc1","KQRVCWFXMJKCSE-UHFFFAOYSA-N","InChI=1S/C16H15NO2/c1-19-12-7-8-14-13(9-12)16(18)10-15(17-14)11-5-3-2-4-6-11/h2-9,16,18H,10H2,1H3","COc1ccc2c(c1)C(O)CC(=N2)c1ccccc1","C16H15N1O2",2.384,0,253.11027873,254.117555182,276.09949981,271.144104288,252.103002278,312.124131645999]
["BTM123183",null,null,"KRJDJRFLMKNOEV-UHFFFAOYSA-N","InChI=1S/C30H18O/c1-3-9-21(10-4-1)15-17-25-23-13-7-8-14-24(23)26(18-16-22-11-5-2-6-12-22)29-27(25)19-20-28-30(29)31-28/h1-14,19-20,28,30H","c1ccc(cc1)C#Cc1c2C3OC3C=Cc2c(c2c1cccc2)C#Cc1ccccc1","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2E1;CYP3A4",920,"Anthracene, 9,10-bis(phenylethynyl)-","10075-85-1","ZHBOFZNNPZNWGB-UHFFFAOYSA-N","KRJDJRFLMKNOEV-UHFFFAOYSA-N","InChI=1S/C30H18O/c1-3-9-21(10-4-1)15-17-25-23-13-7-8-14-24(23)26(18-16-22-11-5-2-6-12-22)29-27(25)19-20-28-30(29)31-28/h1-14,19-20,28,30H","c1ccc(cc1)C#Cc1c2C3OC3C=Cc2c(c2c1cccc2)C#Cc1ccccc1","KRJDJRFLMKNOEV-UHFFFAOYSA-N","InChI=1S/C30H18O/c1-3-9-21(10-4-1)15-17-25-23-13-7-8-14-24(23)26(18-16-22-11-5-2-6-12-22)29-27(25)19-20-28-30(29)31-28/h1-14,19-20,28,30H","c1ccc(cc1)C#Cc1c2C3OC3C=Cc2c(c2c1cccc2)C#Cc1ccccc1","C30H18O1",8.48199999999999,0,394.135765196,395.143041648,417.124986276,412.169590754,393.128488744,453.149618112]
["BTM123721",null,null,"KSKJXQWEDIJLGA-QNEJGDQOSA-N","InChI=1S/C27H32Cl2N5O3S/c1-19(30-15-16-37-23-13-11-22(12-14-23)34(4,5)6)20-7-9-21(10-8-20)31-32-26-17-25(29)27(18-24(26)28)38(35,36)33(2)3/h7-14,17-18,30H,1,15-16H2,2-6H3/q+1/b32-31+","C=C(c1ccc(cc1)/N=N/c1cc(Cl)c(cc1Cl)S(=O)(=O)N(C)C)NCCOc1ccc(cc1)[N+](C)(C)C","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",124291,"4-[2-[[4-[[2,5-dichloro-4-[(dimethylamino)sulphonyl]phenyl]azo]phenyl]ethylamino]ethoxy]-N,N,N-trimethylanilinium methyl sulphate","84041-75-8","KESNAFLKKWZPHP-UHFFFAOYSA-N","ONVFCAPTHIQHLS-JYCQOPBASA-N","InChI=1S/C27H32Cl2N5O3S/c1-19(30-15-16-37-23-13-11-22(12-14-23)34(4,5)6)20-7-9-21(10-8-20)31-32-26-17-25(29)27(18-24(26)28)38(35,36)33(2)3/h7-14,17-18H,15-16H2,1-6H3/q+1/b30-19+,32-31+","C/C(=N\\CCOc1ccc(cc1)[N+](C)(C)C)/c1ccc(cc1)/N=N/c1cc(Cl)c(cc1Cl)S(=O)(=O)N(C)C","ONVFCAPTHIQHLS-UHFFFAOYSA-N","InChI=1S/C27H32Cl2N5O3S/c1-19(30-15-16-37-23-13-11-22(12-14-23)34(4,5)6)20-7-9-21(10-8-20)31-32-26-17-25(29)27(18-24(26)28)38(35,36)33(2)3/h7-14,17-18H,15-16H2,1-6H3/q+1","CC(=NCCOc1ccc(cc1)[N+](C)(C)C)c1ccc(cc1)N=Nc1cc(Cl)c(cc1Cl)S(=O)(=O)N(C)C","C27H32Cl2N5O3S1",5.69999999999999,1,576.160291084,577.167567536,599.149512164,594.194116642,575.153014632,635.174144]
["BTM123849",null,null,"KSRDCTWLCPLOGV-UHFFFAOYSA-N","InChI=1S/C15H22N2O2/c18-13-5-1-4-12-11-6-7-14(19)16-8-2-3-10(15(11)16)9-17(12)13/h1,5,10-12,14-15,19H,2-4,6-9H2","OC1CCC2C3N1CCCC3CN1C2CC=CC1=O","BTMR1081;BTMR1070","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N;Hydroxylation of heteroalicyclic secondary carbon","CYP2D6;CYP3A4",96879,"SOPHOCARPINE","6483-15-4","AAGFPTSOPGCENQ-UHFFFAOYSA-N","KSRDCTWLCPLOGV-UHFFFAOYSA-N","InChI=1S/C15H22N2O2/c18-13-5-1-4-12-11-6-7-14(19)16-8-2-3-10(15(11)16)9-17(12)13/h1,5,10-12,14-15,19H,2-4,6-9H2","OC1CCC2C3N1CCCC3CN1C2CC=CC1=O","KSRDCTWLCPLOGV-UHFFFAOYSA-N","InChI=1S/C15H22N2O2/c18-13-5-1-4-12-11-6-7-14(19)16-8-2-3-10(15(11)16)9-17(12)13/h1,5,10-12,14-15,19H,2-4,6-9H2","OC1CCC2C3N1CCCC3CN1C2CC=CC1=O","C15H22N2O2",0.734999999999999,0,262.168127964,263.175404416,285.157349044,280.201953522,261.160851512,321.181980879999]
["BTM124176","7-chloro-4-hydroxy-3',6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione","5128-41-6","KTICLSBYPHKDMM-UHFFFAOYSA-N","InChI=1S/C16H15ClO6/c1-7-4-8(18)5-11(22-3)16(7)15(20)12-9(19)6-10(21-2)13(17)14(12)23-16/h5-7,19H,4H2,1-3H3","COC1=CC(=O)CC(C21Oc1c(C2=O)c(O)cc(c1Cl)OC)C","BTMR0052","O-Dealkylation","CYP2C9;CYP2C19;CYP3A4","12464;118863","Griseofulvin","126-07-8;78739-00-1","DDUHZTYCFQRHIY-UHFFFAOYSA-N","KTICLSBYPHKDMM-UHFFFAOYSA-N","InChI=1S/C16H15ClO6/c1-7-4-8(18)5-11(22-3)16(7)15(20)12-9(19)6-10(21-2)13(17)14(12)23-16/h5-7,19H,4H2,1-3H3","COC1=CC(=O)CC(C21Oc1c(C2=O)c(O)cc(c1Cl)OC)C","KTICLSBYPHKDMM-UHFFFAOYSA-N","InChI=1S/C16H15ClO6/c1-7-4-8(18)5-11(22-3)16(7)15(20)12-9(19)6-10(21-2)13(17)14(12)23-16/h5-7,19H,4H2,1-3H3","COC1=CC(=O)CC(C21Oc1c(C2=O)c(O)cc(c1Cl)OC)C","C16H15Cl1O6",1.794,0,338.05571591,339.062992362,361.04493699,356.089541468,337.048439458,397.069568826]
["BTM124508",null,null,"KUARDLMSBCYRNS-UHFFFAOYSA-N","InChI=1S/C13H16O4/c14-11-7-2-1-5-9(11)13(17)8-4-3-6-10(13)12(15)16/h1-2,5,7,10,14,17H,3-4,6,8H2,(H,15,16)","OC(=O)C1CCCCC1(O)c1ccccc1O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9",84330,"Cicloxilic acid","57808-63-6","VCZPUGSOJXZKIP-UHFFFAOYSA-N","KUARDLMSBCYRNS-UHFFFAOYSA-N","InChI=1S/C13H16O4/c14-11-7-2-1-5-9(11)13(17)8-4-3-6-10(13)12(15)16/h1-2,5,7,10,14,17H,3-4,6,8H2,(H,15,16)","OC(=O)C1CCCCC1(O)c1ccccc1O","KUARDLMSBCYRNS-UHFFFAOYSA-N","InChI=1S/C13H16O4/c14-11-7-2-1-5-9(11)13(17)8-4-3-6-10(13)12(15)16/h1-2,5,7,10,14,17H,3-4,6,8H2,(H,15,16)","OC(=O)C1CCCCC1(O)c1ccccc1O","C13H16O4",1.867,0,236.104858992,237.112135444,259.094080072,254.13868455,235.09758254,295.118711907999]
["BTM124840",null,null,"KURANFHBCFTGTH-UHFFFAOYSA-N","InChI=1S/C29H45NO3/c1-24(31)18-14-12-10-8-6-4-2-3-5-7-9-11-13-17-23-30-29(33)27-22-21-25-19-15-16-20-26(25)28(27)32/h15-16,19-22,24,31-32H,2-14,17-18,23H2,1H3,(H,30,33)","CC(CCCCCCCCCCCCCCCCN=C(c1ccc2c(c1O)cccc2)O)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2C9;CYP2C19;CYP2D6;CYP3A4",34227,"1-Hydroxy-N-octadecylnaphthalene-2-carboxamide","20043-92-9","BKWIMUORHSANHY-UHFFFAOYSA-N","KURANFHBCFTGTH-UHFFFAOYSA-N","InChI=1S/C29H45NO3/c1-24(31)18-14-12-10-8-6-4-2-3-5-7-9-11-13-17-23-30-29(33)27-22-21-25-19-15-16-20-26(25)28(27)32/h15-16,19-22,24,31-32H,2-14,17-18,23H2,1H3,(H,30,33)","CC(CCCCCCCCCCCCCCCCN=C(c1ccc2c(c1O)cccc2)O)O","KURANFHBCFTGTH-UHFFFAOYSA-N","InChI=1S/C29H45NO3/c1-24(31)18-14-12-10-8-6-4-2-3-5-7-9-11-13-17-23-30-29(33)27-22-21-25-19-15-16-20-26(25)28(27)32/h15-16,19-22,24,31-32H,2-14,17-18,23H2,1H3,(H,30,33)","CC(CCCCCCCCCCCCCCCCN=C(c1ccc2c(c1O)cccc2)O)O","C29H45N1O3",10.5759999999999,0,455.33994431,456.347220762,478.32916539,473.373769868,454.332667858,514.353797226]
["BTM125168",null,null,"KVHBERVZNCZERL-UHFFFAOYSA-N","InChI=1S/C10H12O2/c1-6(2)7-3-4-9-10(12-9)8(7)5-11/h3-6,9-10H,1-2H3","O=CC1=C(C=CC2C1O2)C(C)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2E1;CYP3A4",80225,"Isopropylbenzaldehyde","55012-32-3","DTALCVXXATYTQJ-UHFFFAOYSA-N","KVHBERVZNCZERL-UHFFFAOYSA-N","InChI=1S/C10H12O2/c1-6(2)7-3-4-9-10(12-9)8(7)5-11/h3-6,9-10H,1-2H3","O=CC1=C(C=CC2C1O2)C(C)C","KVHBERVZNCZERL-UHFFFAOYSA-N","InChI=1S/C10H12O2/c1-6(2)7-3-4-9-10(12-9)8(7)5-11/h3-6,9-10H,1-2H3","O=CC1=C(C=CC2C1O2)C(C)C","C10H12O2",1.359,0,164.083729624,165.091006076,187.072950704,182.117555182,163.076453172,223.097582539999]
["BTM125503",null,null,"KVXYXLGBXIQVRY-UHFFFAOYSA-N","InChI=1S/C9H10N2O/c10-5-6-11-9-3-1-8(7-12)2-4-9/h1-4,11-12H,6-7H2","OCc1ccc(cc1)NCC#N","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2D6;CYP2E1;CYP3A4",27548,"((4-Methylphenyl)amino)acetonitrile","16728-84-0","YDENRXHJQSFQKP-UHFFFAOYSA-N","KVXYXLGBXIQVRY-UHFFFAOYSA-N","InChI=1S/C9H10N2O/c10-5-6-11-9-3-1-8(7-12)2-4-9/h1-4,11-12H,6-7H2","OCc1ccc(cc1)NCC#N","KVXYXLGBXIQVRY-UHFFFAOYSA-N","InChI=1S/C9H10N2O/c10-5-6-11-9-3-1-8(7-12)2-4-9/h1-4,11-12H,6-7H2","OCc1ccc(cc1)NCC#N","C9H10N2O1",0.35,0,162.07931296,163.086589412,185.06853404,180.113138518,161.072036508,221.093165876]
["BTM125832",null,null,"KWOSNKOVPAMGDM-UHFFFAOYSA-N","InChI=1S/C15H10O2/c16-9-14-11-5-2-1-4-10(11)8-13-12(14)6-3-7-15(13)17/h1-9,17H","O=Cc1c2ccccc2cc2c1cccc2O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C19;CYP3A4",95796,"9-Anthracenecarboxaldehyde","642-31-9","YMNKUHIVVMFOFO-UHFFFAOYSA-N","KWOSNKOVPAMGDM-UHFFFAOYSA-N","InChI=1S/C15H10O2/c16-9-14-11-5-2-1-4-10(11)8-13-12(14)6-3-7-15(13)17/h1-9,17H","O=Cc1c2ccccc2cc2c1cccc2O","KWOSNKOVPAMGDM-UHFFFAOYSA-N","InChI=1S/C15H10O2/c16-9-14-11-5-2-1-4-10(11)8-13-12(14)6-3-7-15(13)17/h1-9,17H","O=Cc1c2ccccc2cc2c1cccc2O","C15H10O2",3.844,0,222.06807956,223.075356012,245.05730064,240.101905118,221.060803108,281.081932475999]
["BTM126162",null,null,"KXIULBGSUOEFRA-UHFFFAOYSA-N","InChI=1S/C11H19NO3/c13-6-8(14)7-15-11-3-1-2-10-9(11)4-5-12-10/h6,8-12,14H,1-5,7H2","O=CC(COC1CCCC2C1CCN2)O","BTMR1144;BTMR1140","N-Dealkylation of alicyclic tertiary amine;N-Dealkylation of acyclic secondary amine","CYP2C9;CYP2C19;CYP2D6;CYP3A4","108963;45616;16778;2819","BM 12434;PINDOLOL;Pindolol;PARODILOL","70260-53-6;26328-11-0;13523-86-9;103238-56-8","ARFNSMYWLYZEPU-UHFFFAOYSA-N;JZQKKSLKJUAGIC-UHFFFAOYSA-N;RJZLPXDYXSPJSS-UHFFFAOYSA-N","KXIULBGSUOEFRA-UHFFFAOYSA-N","InChI=1S/C11H19NO3/c13-6-8(14)7-15-11-3-1-2-10-9(11)4-5-12-10/h6,8-12,14H,1-5,7H2","O=CC(COC1CCCC2C1CCN2)O","KXIULBGSUOEFRA-UHFFFAOYSA-N","InChI=1S/C11H19NO3/c13-6-8(14)7-15-11-3-1-2-10-9(11)4-5-12-10/h6,8-12,14H,1-5,7H2","O=CC(COC1CCCC2C1CCN2)O","C11H19N1O3",0.141999999999999,0,213.136493478,214.14376993,236.125714558,231.170319036,212.129217026,272.150346394]
["BTM126494",null,null,"KXZDGJADYKEEMA-UHFFFAOYSA-N","InChI=1S/C17H14O5/c1-9(2)17(20)21-12-8-11(18)13(16-15(12)22-16)14(19)10-6-4-3-5-7-10/h3-8,15-16,18H,1H2,2H3","O=C(C1=C(O)C=C(C2C1O2)OC(=O)C(=C)C)c1ccccc1","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",34847,"4-Benzoyl-3-hydroxyphenyl methacrylate","2035-72-5","IMNBHNRXUAJVQE-UHFFFAOYSA-N","SVVHMFHKMOARCH-UHFFFAOYSA-N","InChI=1S/C17H14O5/c1-9(2)17(20)21-12-8-11(18)13(16-15(12)22-16)14(19)10-6-4-3-5-7-10/h3-8,13,15-16H,1H2,2H3","O=C1C=C(OC(=O)C(=C)C)C2C(C1C(=O)c1ccccc1)O2","SVVHMFHKMOARCH-UHFFFAOYSA-N","InChI=1S/C17H14O5/c1-9(2)17(20)21-12-8-11(18)13(16-15(12)22-16)14(19)10-6-4-3-5-7-10/h3-8,13,15-16H,1H2,2H3","O=C1C=C(OC(=O)C(=C)C)C2C(C1C(=O)c1ccccc1)O2","C17H14O5",1.21,0,298.084123548,299.0914,321.073344628,316.117949106,297.076847096,357.097976464]
["BTM126823",null,null,"KYRBRFHBQDMZPJ-VDJUHLIHSA-N","InChI=1S/C42H56N2O13/c1-11-44(12-2)30(47)19-54-29-18-27-37(51)32-31(29)33-39(25(8)36(32)50)57-42(10,40(33)52)55-17-16-28(46)22(5)38(56-26(9)45)24(7)35(49)23(6)34(48)20(3)14-13-15-21(4)41(53)43-27/h13-18,20,22-24,28,34-35,38,46,48-51H,11-12,19H2,1-10H3,(H,43,53)/b14-13-,17-16+,21-15-","CCN(C(=O)COc1cc2N=C(O)/C(=C\\C=C/C(C)C(O)C(C)C(C(C(C(C(/C=C/OC3(C(=O)c4c1c(c2O)c(O)c(c4O3)C)C)O)C)OC(=O)C)C)O)/C)CC","BTMR1129","O-Dealkylation of dialkylether","CYP3A4",47556,"rifamide","2750-76-7","VFYNXKZVOUXHDX-UHFFFAOYSA-N","KYRBRFHBQDMZPJ-UHFFFAOYSA-N","InChI=1S/C42H56N2O13/c1-11-44(12-2)30(47)19-54-29-18-27-37(51)32-31(29)33-39(25(8)36(32)50)57-42(10,40(33)52)55-17-16-28(46)22(5)38(56-26(9)45)24(7)35(49)23(6)34(48)20(3)14-13-15-21(4)41(53)43-27/h13-18,20,22-24,28,34-35,38,46,48-51H,11-12,19H2,1-10H3,(H,43,53)","CCN(C(=O)COc1cc2N=C(O)C(=CC=CC(C)C(O)C(C)C(C(C(C(C(C=COC3(C(=O)c4c1c(c2O)c(O)c(c4O3)C)C)O)C)OC(=O)C)C)O)C)CC","KYRBRFHBQDMZPJ-UHFFFAOYSA-N","InChI=1S/C42H56N2O13/c1-11-44(12-2)30(47)19-54-29-18-27-37(51)32-31(29)33-39(25(8)36(32)50)57-42(10,40(33)52)55-17-16-28(46)22(5)38(56-26(9)45)24(7)35(49)23(6)34(48)20(3)14-13-15-21(4)41(53)43-27/h13-18,20,22-24,28,34-35,38,46,48-51H,11-12,19H2,1-10H3,(H,43,53)","CCN(C(=O)COc1cc2N=C(O)C(=CC=CC(C)C(O)C(C)C(C(C(C(C(C=COC3(C(=O)c4c1c(c2O)c(O)c(c4O3)C)C)O)C)OC(=O)C)C)O)C)CC","C42H56N2O13",3.801,0,796.378239872,797.385516324,819.367460952,814.41206543,795.37096342,855.392092788]
["BTM126848",null,null,"KYSJJWUHEMXKGD-UHFFFAOYSA-N","InChI=1S/C15H23NO4/c1-14(2)8-6-7-15(14,3)12(11(8)18)20-13(19)9-4-5-10(17)16-9/h8-9,11-12,18H,4-7H2,1-3H3,(H,16,17)","O=C(C1CCC(=N1)O)OC1C(O)C2C(C1(C)CC2)(C)C","BTMR1068;BTMR1067","Hydroxylation of alicyclic secondary carbon","CYP3A4",96244,"1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 5-oxo-DL-prolinate","64431-71-6","XODDLQGGEAGBHB-UHFFFAOYSA-N","KYSJJWUHEMXKGD-UHFFFAOYSA-N","InChI=1S/C15H23NO4/c1-14(2)8-6-7-15(14,3)12(11(8)18)20-13(19)9-4-5-10(17)16-9/h8-9,11-12,18H,4-7H2,1-3H3,(H,16,17)","O=C(C1CCC(=N1)O)OC1C(O)C2C(C1(C)CC2)(C)C","KYSJJWUHEMXKGD-UHFFFAOYSA-N","InChI=1S/C15H23NO4/c1-14(2)8-6-7-15(14,3)12(11(8)18)20-13(19)9-4-5-10(17)16-9/h8-9,11-12,18H,4-7H2,1-3H3,(H,16,17)","O=C(C1CCC(=N1)O)OC1C(O)C2C(C1(C)CC2)(C)C","C15H23N1O4",1.666,0,281.162708226,282.169984678,304.151929306,299.196533784,280.155431774,340.176561141999]
["BTM127179",null,null,"KZKCULZPYIQZRR-UHFFFAOYSA-N","InChI=1S/C9H11BrO/c1-5(2)8-6(10)3-4-7-9(8)11-7/h3-5,7,9H,1-2H3","CC(C1=C(Br)C=CC2C1O2)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2E1;CYP3A4",109517,"o-Bromocumene","7073-94-1","LECYCYNAEJDSIL-UHFFFAOYSA-N","KZKCULZPYIQZRR-UHFFFAOYSA-N","InChI=1S/C9H11BrO/c1-5(2)8-6(10)3-4-7-9(8)11-7/h3-5,7,9H,1-2H3","CC(C1=C(Br)C=CC2C1O2)C","KZKCULZPYIQZRR-UHFFFAOYSA-N","InChI=1S/C9H11BrO/c1-5(2)8-6(10)3-4-7-9(8)11-7/h3-5,7,9H,1-2H3","CC(C1=C(Br)C=CC2C1O2)C","C9H11Br1O1",2.25,0,213.999327872,215.006604324,236.988548952,232.03315343,212.99205142,273.013180787999]
["BTM127507",null,null,"LAAFJNUDUCXXOH-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c8-6-5-9-3-1-7(6)2-4-10/h6,8,10H,1-5H2","SCCN1CCOCC1O","BTMR1070;BTMR1081","Hydroxylation of heteroalicyclic secondary carbon;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2A6;CYP2C9;CYP2D6;CYP3A4;CYP2B6",68743,"4-Morpholineethanethiol","4542-46-5","YZVWMFBVTTUSAW-UHFFFAOYSA-N","LAAFJNUDUCXXOH-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c8-6-5-9-3-1-7(6)2-4-10/h6,8,10H,1-5H2","SCCN1CCOCC1O","LAAFJNUDUCXXOH-UHFFFAOYSA-N","InChI=1S/C6H13NO2S/c8-6-5-9-3-1-7(6)2-4-10/h6,8,10H,1-5H2","SCCN1CCOCC1O","C6H13N1O2S1",-0.2,0,163.066699396,164.073975848,186.055920476,181.100524954,162.059422944,222.080552311999]
["BTM127840",null,null,"LAQLUNQTZKHKQR-UHFFFAOYSA-N","InChI=1S/C20H21NO6/c21-18-15(27-8-4-3-5-11(23)10-22)9-14(24)16-17(18)20(26)13-7-2-1-6-12(13)19(16)25/h1-2,6-7,9,11,22-24H,3-5,8,10,21H2","OCC(CCCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1)O","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP1A2;CYP3A4",11348,"[Name confidential or not available]","12236-10-1","RQLMZSLFKGNXTO-UHFFFAOYSA-N","LAQLUNQTZKHKQR-UHFFFAOYSA-N","InChI=1S/C20H21NO6/c21-18-15(27-8-4-3-5-11(23)10-22)9-14(24)16-17(18)20(26)13-7-2-1-6-12(13)19(16)25/h1-2,6-7,9,11,22-24H,3-5,8,10,21H2","OCC(CCCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1)O","LAQLUNQTZKHKQR-UHFFFAOYSA-N","InChI=1S/C20H21NO6/c21-18-15(27-8-4-3-5-11(23)10-22)9-14(24)16-17(18)20(26)13-7-2-1-6-12(13)19(16)25/h1-2,6-7,9,11,22-24H,3-5,8,10,21H2","OCC(CCCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1)O","C20H21N1O6",1.493,0,371.136887402,372.144163854,394.126108482,389.17071296,370.12961095000003,430.150740318]
["BTM128166",null,null,"LBHGDDVEMUOWHK-UHFFFAOYSA-N","InChI=1S/C20H30O5/c1-4-7-9-14(6-3)13-24-19(21)15-10-11-16-18(25-16)17(15)20(22)23-12-8-5-2/h10-11,14,16,18H,4-9,12-13H2,1-3H3","CCCCOC(=O)C1=C(C=CC2C1O2)C(=O)OCC(CCCC)CC","BTMR1028","Epoxidation of arene","CYP3A4",126537,"Butyl 2-ethylhexyl phthalate","85-69-8","AVOLBYOSCILFLL-UHFFFAOYSA-N","LBHGDDVEMUOWHK-UHFFFAOYSA-N","InChI=1S/C20H30O5/c1-4-7-9-14(6-3)13-24-19(21)15-10-11-16-18(25-16)17(15)20(22)23-12-8-5-2/h10-11,14,16,18H,4-9,12-13H2,1-3H3","CCCCOC(=O)C1=C(C=CC2C1O2)C(=O)OCC(CCCC)CC","LBHGDDVEMUOWHK-UHFFFAOYSA-N","InChI=1S/C20H30O5/c1-4-7-9-14(6-3)13-24-19(21)15-10-11-16-18(25-16)17(15)20(22)23-12-8-5-2/h10-11,14,16,18H,4-9,12-13H2,1-3H3","CCCCOC(=O)C1=C(C=CC2C1O2)C(=O)OCC(CCCC)CC","C20H30O5",4.797,0,350.20932406,351.216600512,373.19854514,368.243149618,349.202047608,409.223176976]
["BTM128498",null,null,"LBZJFYDHYASBGN-UHFFFAOYSA-N","InChI=1S/C14H9NO3/c16-11-7-3-5-9-12(14(17)18)8-4-1-2-6-10(8)15-13(9)11/h1-7,16H,(H,17,18)","Oc1cccc2c1nc1ccccc1c2C(=O)O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",77127,"9-Acridinecarboxylic acid","5336-90-3","IYRYQBAAHMBIFT-UHFFFAOYSA-N","LBZJFYDHYASBGN-UHFFFAOYSA-N","InChI=1S/C14H9NO3/c16-11-7-3-5-9-12(14(17)18)8-4-1-2-6-10(8)15-13(9)11/h1-7,16H,(H,17,18)","Oc1cccc2c1nc1ccccc1c2C(=O)O","LBZJFYDHYASBGN-UHFFFAOYSA-N","InChI=1S/C14H9NO3/c16-11-7-3-5-9-12(14(17)18)8-4-1-2-6-10(8)15-13(9)11/h1-7,16H,(H,17,18)","Oc1cccc2c1nc1ccccc1c2C(=O)O","C14H9N1O3",2.68899999999999,0,239.058243158,240.06551961,262.047464238,257.09206871599997,238.050966706,298.072096074]
["BTM128831",null,null,"LCRDYSWFTXXMJG-UHFFFAOYSA-N","InChI=1S/C15H21ClO4/c1-3-13(17)10-20-15(18)5-4-8-19-14-7-6-12(16)9-11(14)2/h6-7,9,13,17H,3-5,8,10H2,1-2H3","CCC(COC(=O)CCCOc1ccc(cc1C)Cl)O","BTMR1072","Hydroxylation of antepenultimate aliphatic secondary carbon","CYP1A2",134801,"Butyl 4-(4-chloro-2-methylphenoxy)butyrate","92699-90-6","KOXLMFVJUQQBIY-UHFFFAOYSA-N","LCRDYSWFTXXMJG-UHFFFAOYSA-N","InChI=1S/C15H21ClO4/c1-3-13(17)10-20-15(18)5-4-8-19-14-7-6-12(16)9-11(14)2/h6-7,9,13,17H,3-5,8,10H2,1-2H3","CCC(COC(=O)CCCOc1ccc(cc1C)Cl)O","LCRDYSWFTXXMJG-UHFFFAOYSA-N","InChI=1S/C15H21ClO4/c1-3-13(17)10-20-15(18)5-4-8-19-14-7-6-12(16)9-11(14)2/h6-7,9,13,17H,3-5,8,10H2,1-2H3","CCC(COC(=O)CCCOc1ccc(cc1C)Cl)O","C15H21Cl1O4",3.11299999999999,0,300.112836862,301.120113314,323.102057942,318.14666242,299.10556041,359.126689778]
["BTM129158","6-chlorohexan-2-ol",null,"LDIPECSHAACCTQ-UHFFFAOYSA-N","InChI=1S/C6H13ClO/c1-6(8)4-2-3-5-7/h6,8H,2-5H2,1H3","ClCCCCC(O)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2B6;CYP2E1",79268,"1-chlorohexane","544-10-5","MLRVZFYXUZQSRU-UHFFFAOYSA-N","LDIPECSHAACCTQ-UHFFFAOYSA-N","InChI=1S/C6H13ClO/c1-6(8)4-2-3-5-7/h6,8H,2-5H2,1H3","ClCCCCC(O)C","LDIPECSHAACCTQ-UHFFFAOYSA-N","InChI=1S/C6H13ClO/c1-6(8)4-2-3-5-7/h6,8H,2-5H2,1H3","ClCCCCC(O)C","C6H13Cl1O1",1.79999999999999,0,136.065492746,137.072769198,159.054713826,154.099318304,135.058216294,195.079345661999]
["BTM129491",null,null,"LEBVFBDVKOPEGD-UHFFFAOYSA-N","InChI=1S/C7H4ClNO5/c8-3-1-2(7(10)11)4(9(12)13)6-5(3)14-6/h1,5-6H,(H,10,11)","OC(=O)C1=C(N(=O)=O)C2C(C(=C1)Cl)O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",43292,"Benzoic acid, 5-chloro-2-nitro-","2516-95-2","ZKUYSJHXBFFGPU-UHFFFAOYSA-N","LEBVFBDVKOPEGD-UHFFFAOYSA-N","InChI=1S/C7H4ClNO5/c8-3-1-2(7(10)11)4(9(12)13)6-5(3)14-6/h1,5-6H,(H,10,11)","[O-][N+](=O)C1=C(C=C(C2C1O2)Cl)C(=O)O","LEBVFBDVKOPEGD-UHFFFAOYSA-N","InChI=1S/C7H4ClNO5/c8-3-1-2(7(10)11)4(9(12)13)6-5(3)14-6/h1,5-6H,(H,10,11)","[O-][N+](=O)C1=C(C=C(C2C1O2)Cl)C(=O)O","C7H4Cl1N1O5",0.344999999999999,0,216.977799948,217.9850764,239.967021028,235.011625506,215.970523496,275.991652864]
["BTM129820",null,null,"LEUJWOHISPXRBR-WCNVQLFYSA-N","InChI=1S/C54H65N5O10S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-35-68-42-29-25-39(26-30-42)48-47(50(60)52-54(4,69-52)51(48)61)38(3)70(63,64)43-31-27-40(28-32-43)58-71(65,66)44-33-34-46(67-5)45(36-44)55-56-49-37(2)57-59(53(49)62)41-23-20-19-21-24-41/h19-21,23-34,36,38,49,52,58H,6-18,22,35H2,1-5H3/b56-55+","CCCCCCCCCCCCCCCCOc1ccc(cc1)C1=C(C(=O)C2C(C1=O)(C)O2)C(S(=O)(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)/N=N/C1C(=NN(C1=O)c1ccccc1)C)OC)C","BTMR0110","Epoxidation of alkene","CYP2C9;CYP2D6;CYP3A4",120587,"3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-N-[4-[[1-[2-[4-(hexadecyloxy)phenyl]-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]ethyl]sulphonyl]phenyl]-4-methoxybenzenesulphonamide","80396-84-5","ODKNTYSGNFUPOI-UHFFFAOYSA-N","LEUJWOHISPXRBR-WCNVQLFYSA-N","InChI=1S/C54H65N5O10S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-35-68-42-29-25-39(26-30-42)48-47(50(60)52-54(4,69-52)51(48)61)38(3)70(63,64)43-31-27-40(28-32-43)58-71(65,66)44-33-34-46(67-5)45(36-44)55-56-49-37(2)57-59(53(49)62)41-23-20-19-21-24-41/h19-21,23-34,36,38,49,52,58H,6-18,22,35H2,1-5H3/b56-55+","CCCCCCCCCCCCCCCCOc1ccc(cc1)C1=C(C(=O)C2C(C1=O)(C)O2)C(S(=O)(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)/N=N/C1C(=NN(C1=O)c1ccccc1)C)OC)C","LEUJWOHISPXRBR-UHFFFAOYSA-N","InChI=1S/C54H65N5O10S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-35-68-42-29-25-39(26-30-42)48-47(50(60)52-54(4,69-52)51(48)61)38(3)70(63,64)43-31-27-40(28-32-43)58-71(65,66)44-33-34-46(67-5)45(36-44)55-56-49-37(2)57-59(53(49)62)41-23-20-19-21-24-41/h19-21,23-34,36,38,49,52,58H,6-18,22,35H2,1-5H3","CCCCCCCCCCCCCCCCOc1ccc(cc1)C1=C(C(=O)C2C(C1=O)(C)O2)C(S(=O)(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N=NC1C(=NN(C1=O)c1ccccc1)C)OC)C","C54H65N5O10S2",11.9749999999999,0,1007.41728479,1008.424561242,1030.40650587,1025.451110348,1006.410008338,1066.431137706]
["BTM130154",null,null,"LFMRDNUYSABZQO-UHFFFAOYSA-N","InChI=1S/C39H45N2O7/c1-40-16-14-25-20-32(44-5)33-22-28(25)36(40)37(42)24-9-11-27(12-10-24)47-39-35-26(21-34(45-6)38(39)46-7)15-17-41(2,3)29(35)18-23-8-13-30(48-33)31(19-23)43-4/h8-13,19-22,29,36-37,42H,14-18H2,1-7H3/q+1","COc1cc2ccc1Oc1cc3c(cc1OC)CCN(C3C(O)c1ccc(Oc3c4C(C2)[N+](C)(C)CCc4cc(c3OC)OC)cc1)C","BTMR1071;BTMR0071","Hydroxylation of heteroalicyclic secondary carbon;Allylic hydroxylation","CYP1A2;CYP2D6;CYP3A4",57552,"dimethyltubocurarine","35-67-6","GVOAZVYCWIRHSQ-UHFFFAOYSA-N","LFMRDNUYSABZQO-UHFFFAOYSA-N","InChI=1S/C39H45N2O7/c1-40-16-14-25-20-32(44-5)33-22-28(25)36(40)37(42)24-9-11-27(12-10-24)47-39-35-26(21-34(45-6)38(39)46-7)15-17-41(2,3)29(35)18-23-8-13-30(48-33)31(19-23)43-4/h8-13,19-22,29,36-37,42H,14-18H2,1-7H3/q+1","COc1cc2ccc1Oc1cc3c(cc1OC)CCN(C3C(O)c1ccc(Oc3c4C(C2)[N+](C)(C)CCc4cc(c3OC)OC)cc1)C","LFMRDNUYSABZQO-UHFFFAOYSA-N","InChI=1S/C39H45N2O7/c1-40-16-14-25-20-32(44-5)33-22-28(25)36(40)37(42)24-9-11-27(12-10-24)47-39-35-26(21-34(45-6)38(39)46-7)15-17-41(2,3)29(35)18-23-8-13-30(48-33)31(19-23)43-4/h8-13,19-22,29,36-37,42H,14-18H2,1-7H3/q+1","COc1cc2ccc1Oc1cc3c(cc1OC)CCN(C3C(O)c1ccc(Oc3c4C(C2)[N+](C)(C)CCc4cc(c3OC)OC)cc1)C","C39H45N2O7",4.53499999999999,1,653.3226768,654.329953252,676.31189788,671.356502358,652.315400348,712.336529715999]
["BTM130491",null,null,"LGDOFFVBCKEQRT-UHFFFAOYSA-N","InChI=1S/C17H14N2O4/c20-14-17(15(21)19-16(22)18-14,9-10-5-2-1-3-6-10)11-7-4-8-12-13(11)23-12/h1-8,12-13H,9H2,(H2,18,19,20,21,22)","O=C1N=C(O)C(C(=N1)O)(Cc1ccccc1)C1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",136321,"5-Benzyl-5-phenylbarbituric acid","93841-22-6","RIYDTHLUCWFCEN-UHFFFAOYSA-N","LGDOFFVBCKEQRT-UHFFFAOYSA-N","InChI=1S/C17H14N2O4/c20-14-17(15(21)19-16(22)18-14,9-10-5-2-1-3-6-10)11-7-4-8-12-13(11)23-12/h1-8,12-13H,9H2,(H2,18,19,20,21,22)","O=C1N=C(O)C(C(=N1)O)(Cc1ccccc1)C1=CC=CC2C1O2","LGDOFFVBCKEQRT-UHFFFAOYSA-N","InChI=1S/C17H14N2O4/c20-14-17(15(21)19-16(22)18-14,9-10-5-2-1-3-6-10)11-7-4-8-12-13(11)23-12/h1-8,12-13H,9H2,(H2,18,19,20,21,22)","O=C1N=C(O)C(C(=N1)O)(Cc1ccccc1)C1=CC=CC2C1O2","C17H14N2O4",1.464,0,310.095356948,311.1026334,333.084578028,328.129182506,309.088080496,369.109209864]
["BTM130819",null,null,"LGXPFGWIYTYVLE-UHFFFAOYSA-N","InChI=1S/C15H12N2O3/c16-15(19)17-11-4-2-1-3-9(11)13-14(20-13)10-6-5-8(18)7-12(10)17/h1-7,13-14,18H,(H2,16,19)","Oc1ccc2c(c1)N(C(=N)O)c1ccccc1C1C2O1","BTMR0110;BTMR1030","Epoxidation of alkene;Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2B6","101920;59689","3-Hydroxycarbamazepine;Carbamazepine epoxide","68011-67-6;36507-30-9","QQCFBZCATDIWTH-UHFFFAOYSA-N;ZRWWEEVEIOGMMT-UHFFFAOYSA-N","LGXPFGWIYTYVLE-UHFFFAOYSA-N","InChI=1S/C15H12N2O3/c16-15(19)17-11-4-2-1-3-9(11)13-14(20-13)10-6-5-8(18)7-12(10)17/h1-7,13-14,18H,(H2,16,19)","Oc1ccc2c(c1)N(C(=N)O)c1ccccc1C1C2O1","LGXPFGWIYTYVLE-UHFFFAOYSA-N","InChI=1S/C15H12N2O3/c16-15(19)17-11-4-2-1-3-9(11)13-14(20-13)10-6-5-8(18)7-12(10)17/h1-7,13-14,18H,(H2,16,19)","Oc1ccc2c(c1)N(C(=N)O)c1ccccc1C1C2O1","C15H12N2O3",3.029,0,268.084792264,269.09206871599997,291.074013344,286.118617822,267.077515812,327.09864518]
["BTM130844",null,null,"LGYXHJKTQJCSKJ-UHFFFAOYSA-N","InChI=1S/C14H28N3O5PS3/c1-11(25-7)15-22-12(19)16(6)26-17(14(4,5)8-18)23(24)20-9-13(2,3)10-21-23/h18H,8-10H2,1-7H3","CSC(=NOC(=O)N(SN(P1(=S)OCC(CO1)(C)C)C(CO)(C)C)C)C","BTMR1061","Hydroxylation of terminal methyl","CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",112233,"U 56295","72542-56-4","ATEBGFOYQXZUEB-UHFFFAOYSA-N","LGYXHJKTQJCSKJ-UHFFFAOYSA-N","InChI=1S/C14H28N3O5PS3/c1-11(25-7)15-22-12(19)16(6)26-17(14(4,5)8-18)23(24)20-9-13(2,3)10-21-23/h18H,8-10H2,1-7H3","CSC(=NOC(=O)N(SN(P1(=S)OCC(CO1)(C)C)C(CO)(C)C)C)C","LGYXHJKTQJCSKJ-UHFFFAOYSA-N","InChI=1S/C14H28N3O5PS3/c1-11(25-7)15-22-12(19)16(6)26-17(14(4,5)8-18)23(24)20-9-13(2,3)10-21-23/h18H,8-10H2,1-7H3","CSC(=NOC(=O)N(SN(P1(=S)OCC(CO1)(C)C)C(CO)(C)C)C)C","C14H28N3O5P1S3",3.822,0,445.092869706,446.100146158,468.082090786,463.126695264,444.085593254,504.106722622]
["BTM131177",null,null,"LHQDKFFJMRWDSM-UHFFFAOYSA-N","InChI=1S/C30H26F6N4O3/c31-29(32,33)19-8-9-20-24(10-11-37-25(20)18-19)38-23-6-2-1-4-21(23)28(42)43-17-16-39-12-14-40(15-13-39)26-7-3-5-22(27(26)41)30(34,35)36/h1-11,18,41H,12-17H2,(H,37,38)","O=C(c1ccccc1Nc1ccnc2c1ccc(c2)C(F)(F)F)OCCN1CCN(CC1)c1cccc(c1O)C(F)(F)F","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",80656,"antrafenine","55300-29-3","NWGGKKGAFZIVBJ-UHFFFAOYSA-N","LHQDKFFJMRWDSM-UHFFFAOYSA-N","InChI=1S/C30H26F6N4O3/c31-29(32,33)19-8-9-20-24(10-11-37-25(20)18-19)38-23-6-2-1-4-21(23)28(42)43-17-16-39-12-14-40(15-13-39)26-7-3-5-22(27(26)41)30(34,35)36/h1-11,18,41H,12-17H2,(H,37,38)","O=C(c1ccccc1Nc1ccnc2c1ccc(c2)C(F)(F)F)OCCN1CCN(CC1)c1cccc(c1O)C(F)(F)F","LHQDKFFJMRWDSM-UHFFFAOYSA-N","InChI=1S/C30H26F6N4O3/c31-29(32,33)19-8-9-20-24(10-11-37-25(20)18-19)38-23-6-2-1-4-21(23)28(42)43-17-16-39-12-14-40(15-13-39)26-7-3-5-22(27(26)41)30(34,35)36/h1-11,18,41H,12-17H2,(H,37,38)","O=C(c1ccccc1Nc1ccnc2c1ccc(c2)C(F)(F)F)OCCN1CCN(CC1)c1cccc(c1O)C(F)(F)F","C30H26F6N4O3",6.93,0,604.190909932,605.198186384,627.180131012,622.22473549,603.18363348,663.204762848]
["BTM131505","10-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione",null,"LIHCHNCKGJOZKD-UHFFFAOYSA-N","InChI=1S/C18H24O3/c1-17-8-7-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)6-9-18(11,15)21/h10,13-15,21H,2-9H2,1H3","O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)O","BTMR1057","Hydroxylation of carbon gamma to conjugated carbonyl","CYP3A4",113416,"19-norandrostenedione","734-32-7","JRIZOGLBRPZBLQ-UHFFFAOYSA-N","LIHCHNCKGJOZKD-UHFFFAOYSA-N","InChI=1S/C18H24O3/c1-17-8-7-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)6-9-18(11,15)21/h10,13-15,21H,2-9H2,1H3","O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)O","LIHCHNCKGJOZKD-UHFFFAOYSA-N","InChI=1S/C18H24O3/c1-17-8-7-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)6-9-18(11,15)21/h10,13-15,21H,2-9H2,1H3","O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)O","C18H24O3",0.614,0,288.172544628,289.17982108,311.161765708,306.206370186,287.165268176,347.186397544]
["BTM131836",null,null,"LIZLTLNGALKRQC-UHFFFAOYSA-N","InChI=1S/C6H4ClF9O3S/c7-20(18,19)1-2(17)3(8,9)4(10,11)5(12,13)6(14,15)16/h2,17H,1H2","OC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CS(=O)(=O)Cl","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP2A6;CYP2B6;CYP3A4",47735,"1-Hexanesulfonyl chloride, 3,3,4,4,5,5,6,6,6-nofluoro- (TSCA, NDSL)","27619-88-1","VKUQIBIIJYOHSC-UHFFFAOYSA-N","LIZLTLNGALKRQC-UHFFFAOYSA-N","InChI=1S/C6H4ClF9O3S/c7-20(18,19)1-2(17)3(8,9)4(10,11)5(12,13)6(14,15)16/h2,17H,1H2","OC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CS(=O)(=O)Cl","LIZLTLNGALKRQC-UHFFFAOYSA-N","InChI=1S/C6H4ClF9O3S/c7-20(18,19)1-2(17)3(8,9)4(10,11)5(12,13)6(14,15)16/h2,17H,1H2","OC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CS(=O)(=O)Cl","C6H4Cl1F9O3S1",3.405,0,361.942596228,362.94987268,384.931817308,379.976421786,360.935319776,420.956449143999]
["BTM132167","(6,7-dimethoxyisoquinolin-1-yl)-(4-hydroxy-3-methoxyphenyl)methanone",null,"LJRIKTWNEAFQAI-UHFFFAOYSA-N","InChI=1S/C19H17NO5/c1-23-15-9-12(4-5-14(15)21)19(22)18-13-10-17(25-3)16(24-2)8-11(13)6-7-20-18/h4-10,21H,1-3H3","COc1cc2c(cc1OC)ccnc2C(=O)c1ccc(c(c1)OC)O","BTMR0052;BTMR1131","O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4;CYP2C8",75125,"Papaveraldine","522-57-6","QJTBIAMBPGGIGI-UHFFFAOYSA-N","LJRIKTWNEAFQAI-UHFFFAOYSA-N","InChI=1S/C19H17NO5/c1-23-15-9-12(4-5-14(15)21)19(22)18-13-10-17(25-3)16(24-2)8-11(13)6-7-20-18/h4-10,21H,1-3H3","COc1cc2c(cc1OC)ccnc2C(=O)c1ccc(c(c1)OC)O","LJRIKTWNEAFQAI-UHFFFAOYSA-N","InChI=1S/C19H17NO5/c1-23-15-9-12(4-5-14(15)21)19(22)18-13-10-17(25-3)16(24-2)8-11(13)6-7-20-18/h4-10,21H,1-3H3","COc1cc2c(cc1OC)ccnc2C(=O)c1ccc(c(c1)OC)O","C19H17N1O5",2.75,0,339.110672654,340.117949106,362.099893734,357.144498212,338.103396202,398.124525569999]
["BTM132499",null,null,"LKHPQHGDJCSGBA-UHFFFAOYSA-N","InChI=1S/C22H26ClN2O/c1-22(2)17-7-4-5-8-18(17)25(3)21(22)20-19(26-20)15-9-11-16(12-10-15)24-14-6-13-23/h4-5,7-12,19-20,24H,6,13-14H2,1-3H3/q+1","ClCCCNc1ccc(cc1)C1OC1C1=[N+](C)c2c(C1(C)C)cccc2","BTMR0109","Epoxidation of alkene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",123950,"2-[2-[4-[(2-chloroethyl)methylamino]phenyl]vinyl]-1,3,3-trimethyl-3H-indolium hydrogen sulphate","83969-10-2","IBXPIRHIPOFNGN-UHFFFAOYSA-O","LKHPQHGDJCSGBA-UHFFFAOYSA-N","InChI=1S/C22H26ClN2O/c1-22(2)17-7-4-5-8-18(17)25(3)21(22)20-19(26-20)15-9-11-16(12-10-15)24-14-6-13-23/h4-5,7-12,19-20,24H,6,13-14H2,1-3H3/q+1","ClCCCNc1ccc(cc1)C1OC1C1=[N+](C)c2c(C1(C)C)cccc2","LKHPQHGDJCSGBA-UHFFFAOYSA-N","InChI=1S/C22H26ClN2O/c1-22(2)17-7-4-5-8-18(17)25(3)21(22)20-19(26-20)15-9-11-16(12-10-15)24-14-6-13-23/h4-5,7-12,19-20,24H,6,13-14H2,1-3H3/q+1","ClCCCNc1ccc(cc1)C1OC1C1=[N+](C)c2c(C1(C)C)cccc2","C22H26Cl1N2O1",5.355,1,369.173366182,370.180642634,392.162587262,387.20719174,368.16608973,428.187219097999]
["BTM132833",null,null,"LKXPYLJFPPGVIW-ZHACJKMWSA-N","InChI=1S/C15H13NO2/c17-14-9-5-4-6-12(14)10-11-15(18)16-13-7-2-1-3-8-13/h1-11,17H,(H,16,18)/b11-10+","OC(=Nc1ccccc1)/C=C/c1ccccc1O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP3A4;CYP2D6",51958,"Cinnamanilide","3056-73-3","FIIZQHKGJMRJIL-UHFFFAOYSA-N","LKXPYLJFPPGVIW-ZHACJKMWSA-N","InChI=1S/C15H13NO2/c17-14-9-5-4-6-12(14)10-11-15(18)16-13-7-2-1-3-8-13/h1-11,17H,(H,16,18)/b11-10+","OC(=Nc1ccccc1)/C=C/c1ccccc1O","LKXPYLJFPPGVIW-UHFFFAOYSA-N","InChI=1S/C15H13NO2/c17-14-9-5-4-6-12(14)10-11-15(18)16-13-7-2-1-3-8-13/h1-11,17H,(H,16,18)","OC(=Nc1ccccc1)C=Cc1ccccc1O","C15H13N1O2",3.161,0,239.094628666,240.101905118,262.083849746,257.128454224,238.087352214,298.108481581999]
["BTM133160",null,null,"LLOUBBRUSKBNAX-UHFFFAOYSA-N","InChI=1S/C27H46N2O4/c1-26-8-7-19-18(20(26)15-21(25(26)32)29-9-3-4-24(29)31)6-5-17-14-23(30)22(16-27(17,19)2)28-10-12-33-13-11-28/h17-25,30-32H,3-16H2,1-2H3","OC1CCCN1C1CC2C(C1O)(C)CCC1C2CCC2C1(C)CC(C(C2)O)N1CCOCC1","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP3A4",9511,"(2b,3a,5a,16b,17b)-2-(morpholin-4-yl)-16-(pyrrolidin-1-yl)androstane-3,17-diol","119302-20-4","YKHDYPFPUAWBIW-UHFFFAOYSA-N","LLOUBBRUSKBNAX-UHFFFAOYSA-N","InChI=1S/C27H46N2O4/c1-26-8-7-19-18(20(26)15-21(25(26)32)29-9-3-4-24(29)31)6-5-17-14-23(30)22(16-27(17,19)2)28-10-12-33-13-11-28/h17-25,30-32H,3-16H2,1-2H3","OC1CCCN1C1CC2C(C1O)(C)CCC1C2CCC2C1(C)CC(C(C2)O)N1CCOCC1","LLOUBBRUSKBNAX-UHFFFAOYSA-N","InChI=1S/C27H46N2O4/c1-26-8-7-19-18(20(26)15-21(25(26)32)29-9-3-4-24(29)31)6-5-17-14-23(30)22(16-27(17,19)2)28-10-12-33-13-11-28/h17-25,30-32H,3-16H2,1-2H3","OC1CCCN1C1CC2C(C1O)(C)CCC1C2CCC2C1(C)CC(C(C2)O)N1CCOCC1","C27H46N2O4",3.33099999999999,0,462.345757972,463.353034424,485.334979052,480.37958353,461.33848152,521.359610887999]
["BTM133495",null,null,"LMHHHGYLBUROKS-UHFFFAOYSA-N","InChI=1S/C29H44O3/c1-11-17(3)19-13-21(26(31)23(15-19)28(5,6)7)25(30)22-14-20(18(4)12-2)16-24(27(22)32)29(8,9)10/h13-18,25,30-32H,11-12H2,1-10H3","CCC(c1cc(C(c2cc(cc(c2O)C(C)(C)C)C(CC)C)O)c(c(c1)C(C)(C)C)O)C","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",112320,"2,2'-methylenebis[4-sec-butyl-6-tert-butylphenol]","72672-54-9","PAMOFRNFPOZAHQ-UHFFFAOYSA-N","LMHHHGYLBUROKS-UHFFFAOYSA-N","InChI=1S/C29H44O3/c1-11-17(3)19-13-21(26(31)23(15-19)28(5,6)7)25(30)22-14-20(18(4)12-2)16-24(27(22)32)29(8,9)10/h13-18,25,30-32H,11-12H2,1-10H3","CCC(c1cc(C(c2cc(cc(c2O)C(C)(C)C)C(CC)C)O)c(c(c1)C(C)(C)C)O)C","LMHHHGYLBUROKS-UHFFFAOYSA-N","InChI=1S/C29H44O3/c1-11-17(3)19-13-21(26(31)23(15-19)28(5,6)7)25(30)22-14-20(18(4)12-2)16-24(27(22)32)29(8,9)10/h13-18,25,30-32H,11-12H2,1-10H3","CCC(c1cc(C(c2cc(cc(c2O)C(C)(C)C)C(CC)C)O)c(c(c1)C(C)(C)C)O)C","C29H44O3",9.992,0,440.329045268,441.33632172,463.318266348,458.362870826,439.321768816,499.342898184]
["BTM133824",null,null,"LMYMSLRBHDFIIN-UHFFFAOYSA-N","InChI=1S/C12H13NO/c1-2-13-11-5-3-10-8-12(14)6-4-9(10)7-11/h3-8,13-14H,2H2,1H3","CCNc1ccc2c(c1)ccc(c2)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C19;CYP2D6;CYP2E1;CYP3A4",41789,"Ethyl(2-naphthyl)amine","2437-03-08","AHEJURHRYJPYST-UHFFFAOYSA-N","LMYMSLRBHDFIIN-UHFFFAOYSA-N","InChI=1S/C12H13NO/c1-2-13-11-5-3-10-8-12(14)6-4-9(10)7-11/h3-8,13-14H,2H2,1H3","CCNc1ccc2c(c1)ccc(c2)O","LMYMSLRBHDFIIN-UHFFFAOYSA-N","InChI=1S/C12H13NO/c1-2-13-11-5-3-10-8-12(14)6-4-9(10)7-11/h3-8,13-14H,2H2,1H3","CCNc1ccc2c(c1)ccc(c2)O","C12H13N1O1",2.951,0,187.099714046,188.106990498,210.088935126,205.133539604,186.092437594,246.113566962]
["BTM133931",null,null,"LNDZSMSEOBTBQO-UHFFFAOYSA-N","InChI=1S/C12H10O4/c1-16-9-6-5-7-3-2-4-8(13)10(7)11(9)12(14)15/h2-6,13H,1H3,(H,14,15)","COc1ccc2c(c1C(=O)O)c(O)ccc2","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",140958,"2-Methoxy-1-naphthoic acid","947-62-6","OSTYZAHQVPMQHI-UHFFFAOYSA-N","LNDZSMSEOBTBQO-UHFFFAOYSA-N","InChI=1S/C12H10O4/c1-16-9-6-5-7-3-2-4-8(13)10(7)11(9)12(14)15/h2-6,13H,1H3,(H,14,15)","COc1ccc2c(c1C(=O)O)c(O)ccc2","LNDZSMSEOBTBQO-UHFFFAOYSA-N","InChI=1S/C12H10O4/c1-16-9-6-5-7-3-2-4-8(13)10(7)11(9)12(14)15/h2-6,13H,1H3,(H,14,15)","COc1ccc2c(c1C(=O)O)c(O)ccc2","C12H10O4",2.412,0,218.0579088,219.065185252,241.04712988,236.091734358,217.050632348,277.071761715999]
["BTM134492",null,null,"LOGQPQDEBVJOJH-UHFFFAOYSA-N","InChI=1S/C10H9NO6S/c1-17-10(14)8-9(13)6-4-5(12)2-3-7(6)18(15,16)11-8/h2-4,8,11-12H,1H3","COC(=O)C1NS(=O)(=O)c2c(C1=O)cc(cc2)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP2C19;CYP2D6;CYP3A4",49936,"Methyl 3,4-dihydro-4-oxo-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide","29209-29-8","HJAKVQDJSUIRPK-UHFFFAOYSA-N","LOGQPQDEBVJOJH-UHFFFAOYSA-N","InChI=1S/C10H9NO6S/c1-17-10(14)8-9(13)6-4-5(12)2-3-7(6)18(15,16)11-8/h2-4,8,11-12H,1H3","COC(=O)C1NS(=O)(=O)c2c(C1=O)cc(cc2)O","LOGQPQDEBVJOJH-UHFFFAOYSA-N","InChI=1S/C10H9NO6S/c1-17-10(14)8-9(13)6-4-5(12)2-3-7(6)18(15,16)11-8/h2-4,8,11-12H,1H3","COC(=O)C1NS(=O)(=O)c2c(C1=O)cc(cc2)O","C10H9N1O6S1",-0.198999999999999,0,271.015057748,272.0223342,294.004278828,289.048883306,270.007781296,330.028910663999]
["BTM134818",null,null,"LOXXBARZGNDIER-UHFFFAOYSA-N","InChI=1S/C21H22F3N3O2S/c1-25-10-12-26(13-11-25)9-8-20(28)27-16-4-2-3-5-18(16)30(29)19-7-6-15(14-17(19)27)21(22,23)24/h2-7,14H,8-13H2,1H3","CN1CCN(CC1)CCC(=O)N1c2ccccc2S(=O)c2c1cc(cc2)C(F)(F)F","BTMR0059","S-Oxidation of diarylthioether to sulfoxide","CYP1A2;CYP2B6;CYP2D6;CYP3A4",55590,"FTORMETAZINE","33414-30-1","DOUQJBPSTIKRPH-UHFFFAOYSA-N","LOXXBARZGNDIER-UHFFFAOYSA-N","InChI=1S/C21H22F3N3O2S/c1-25-10-12-26(13-11-25)9-8-20(28)27-16-4-2-3-5-18(16)30(29)19-7-6-15(14-17(19)27)21(22,23)24/h2-7,14H,8-13H2,1H3","CN1CCN(CC1)CCC(=O)N1c2ccccc2S(=O)c2c1cc(cc2)C(F)(F)F","LOXXBARZGNDIER-UHFFFAOYSA-N","InChI=1S/C21H22F3N3O2S/c1-25-10-12-26(13-11-25)9-8-20(28)27-16-4-2-3-5-18(16)30(29)19-7-6-15(14-17(19)27)21(22,23)24/h2-7,14H,8-13H2,1H3","CN1CCN(CC1)CCC(=O)N1c2ccccc2S(=O)c2c1cc(cc2)C(F)(F)F","C21H22F3N3O2S1",1.379,0,437.138482304,438.145758756,460.127703384,455.172307862,436.131205852,496.15233522]
["BTM134843",null,null,"LOZJKSRUXCIPPG-UHFFFAOYSA-N","InChI=1S/C22H21NO4/c1-16-14-18-4-2-3-5-20(18)26-22(16)9-8-17-6-7-19(15-21(17)27-22)23-10-12-25-13-11-24/h2-9,11,14-15,23H,10,12-13H2,1H3","O=CCOCCNc1ccc2c(c1)OC1(C=C2)Oc2ccccc2C=C1C","BTMR1145","N-Dealkylation of mixed tertiary amine","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",109096,"4-(3'-methyl-2,2'-spirobi[2H-1-benzopyran]-7-yl)morpholine","70383-86-7","XVHYHEGAGVGQJD-UHFFFAOYSA-N","LOZJKSRUXCIPPG-UHFFFAOYSA-N","InChI=1S/C22H21NO4/c1-16-14-18-4-2-3-5-20(18)26-22(16)9-8-17-6-7-19(15-21(17)27-22)23-10-12-25-13-11-24/h2-9,11,14-15,23H,10,12-13H2,1H3","O=CCOCCNc1ccc2c(c1)OC1(C=C2)Oc2ccccc2C=C1C","LOZJKSRUXCIPPG-UHFFFAOYSA-N","InChI=1S/C22H21NO4/c1-16-14-18-4-2-3-5-20(18)26-22(16)9-8-17-6-7-19(15-21(17)27-22)23-10-12-25-13-11-24/h2-9,11,14-15,23H,10,12-13H2,1H3","O=CCOCCNc1ccc2c(c1)OC1(C=C2)Oc2ccccc2C=C1C","C22H21N1O4",3.44,0,363.147058162,364.154334614,386.136279242,381.18088372,362.13978171,422.160911077999]
["BTM135175",null,null,"LPSRKGJAYGRFPX-UHFFFAOYSA-N","InChI=1S/C64H90N12O17/c1-17-30(7)44-61(87)75-25-19-20-37(75)59(85)71(13)26-40(78)73(15)50(28(3)4)63(89)91-34(11)46(57(83)67-44)69-55(81)36-22-21-32(9)53-48(36)66-49-42(43(65)52(80)33(10)54(49)93-53)56(82)70-47-35(12)92-64(90)51(29(5)6)74(16)41(79)27-72(14)60(86)38-23-24-39(77)76(38)62(88)45(31(8)18-2)68-58(47)84/h21-22,28-31,34-35,37-39,42,44-47,50-51,65,77H,17-20,23-27H2,1-16H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)","CCC(C1N=C(O)C(N=C(c2ccc(c3c2N=C2C(C(=NC4C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C(=O)C5N(C(=O)C(N=C4O)C(CC)C)C(O)CC5)C)O)C(=N)C(=O)C(=C2O3)C)C)O)C(C)OC(=O)C(C(C)C)N(C(=O)CN(C(=O)C2N(C1=O)CCC2)C)C)C","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP3A4",90340,"Actinomycin C3","6156-47-4","ANHDIIMXZWGVPU-UHFFFAOYSA-N","LPSRKGJAYGRFPX-UHFFFAOYSA-N","InChI=1S/C64H90N12O17/c1-17-30(7)44-61(87)75-25-19-20-37(75)59(85)71(13)26-40(78)73(15)50(28(3)4)63(89)91-34(11)46(57(83)67-44)69-55(81)36-22-21-32(9)53-48(36)66-49-42(43(65)52(80)33(10)54(49)93-53)56(82)70-47-35(12)92-64(90)51(29(5)6)74(16)41(79)27-72(14)60(86)38-23-24-39(77)76(38)62(88)45(31(8)18-2)68-58(47)84/h21-22,28-31,34-35,37-39,42,44-47,50-51,65,77H,17-20,23-27H2,1-16H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)","CCC(C1N=C(O)C(N=C(c2ccc(c3c2N=C2C(C(=NC4C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C(=O)C5N(C(=O)C(N=C4O)C(CC)C)C(O)CC5)C)O)C(=N)C(=O)C(=C2O3)C)C)O)C(C)OC(=O)C(C(C)C)N(C(=O)CN(C(=O)C2N(C1=O)CCC2)C)C)C","LPSRKGJAYGRFPX-UHFFFAOYSA-N","InChI=1S/C64H90N12O17/c1-17-30(7)44-61(87)75-25-19-20-37(75)59(85)71(13)26-40(78)73(15)50(28(3)4)63(89)91-34(11)46(57(83)67-44)69-55(81)36-22-21-32(9)53-48(36)66-49-42(43(65)52(80)33(10)54(49)93-53)56(82)70-47-35(12)92-64(90)51(29(5)6)74(16)41(79)27-72(14)60(86)38-23-24-39(77)76(38)62(88)45(31(8)18-2)68-58(47)84/h21-22,28-31,34-35,37-39,42,44-47,50-51,65,77H,17-20,23-27H2,1-16H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)","CCC(C1N=C(O)C(N=C(c2ccc(c3c2N=C2C(C(=NC4C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C(=O)C5N(C(=O)C(N=C4O)C(CC)C)C(O)CC5)C)O)C(=N)C(=O)C(=C2O3)C)C)O)C(C)OC(=O)C(C(C)C)N(C(=O)CN(C(=O)C2N(C1=O)CCC2)C)C)C","C64H90N12O17",1.39699999999999,0,1298.65468954,1299.661965992,1321.64391062,1316.688515098,1297.647413088,1357.668542456]
["BTM135506","N-Dodecylaniline","3007-74-7","LQKYCMRSWKQVBQ-UHFFFAOYSA-N","InChI=1S/C18H31N/c1-2-3-4-5-6-7-8-9-10-14-17-19-18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17H2,1H3","CCCCCCCCCCCCNc1ccccc1","BTMR1145;BTMR1142","N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2E1",51363,"N-Dodecyl-N-methylaniline","30189-91-4","GOJIVVWJAXAPGS-UHFFFAOYSA-N","LQKYCMRSWKQVBQ-UHFFFAOYSA-N","InChI=1S/C18H31N/c1-2-3-4-5-6-7-8-9-10-14-17-19-18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17H2,1H3","CCCCCCCCCCCCNc1ccccc1","LQKYCMRSWKQVBQ-UHFFFAOYSA-N","InChI=1S/C18H31N/c1-2-3-4-5-6-7-8-9-10-14-17-19-18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17H2,1H3","CCCCCCCCCCCCNc1ccccc1","C18H31N1",7.56999999999999,0,261.245650002,262.252926454,284.234871082,279.27947556,260.23837355,320.259502918]
["BTM135837",null,null,"LRDFBIQYRDCTAJ-UHFFFAOYSA-N","InChI=1S/C14H12O2/c15-11-3-1-2-10-9(11)6-4-8-5-7-12-14(16-12)13(8)10/h4-7,12,14H,1-3H2","O=C1CCCc2c1ccc1c2C2OC2C=C1","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C19;CYP3A4",83632,"3,4-Dihydro-2H-phenanthren-1-one","573-22-8","KBARGPSSEIXDQU-UHFFFAOYSA-N","LRDFBIQYRDCTAJ-UHFFFAOYSA-N","InChI=1S/C14H12O2/c15-11-3-1-2-10-9(11)6-4-8-5-7-12-14(16-12)13(8)10/h4-7,12,14H,1-3H2","O=C1CCCc2c1ccc1c2C2OC2C=C1","LRDFBIQYRDCTAJ-UHFFFAOYSA-N","InChI=1S/C14H12O2/c15-11-3-1-2-10-9(11)6-4-8-5-7-12-14(16-12)13(8)10/h4-7,12,14H,1-3H2","O=C1CCCc2c1ccc1c2C2OC2C=C1","C14H12O2",2.138,0,212.083729624,213.091006076,235.072950704,230.117555182,211.076453172,271.097582539999]
["BTM136167",null,null,"LRUVWBAIIDSYHG-UHFFFAOYSA-N","InChI=1S/C8H14O/c1-7-5-3-2-4-6-8(7)9/h5,8-9H,2-4,6H2,1H3","CC1=CCCCCC1O","BTMR0071","Allylic hydroxylation","CYP2B6",20879,"1-methylcycloheptene","1453-25-4","MREBNFRVGNTYOV-UHFFFAOYSA-N","LRUVWBAIIDSYHG-UHFFFAOYSA-N","InChI=1S/C8H14O/c1-7-5-3-2-4-6-8(7)9/h5,8-9H,2-4,6H2,1H3","CC1=CCCCCC1O","LRUVWBAIIDSYHG-UHFFFAOYSA-N","InChI=1S/C8H14O/c1-7-5-3-2-4-6-8(7)9/h5,8-9H,2-4,6H2,1H3","CC1=CCCCCC1O","C8H14O1",1.49899999999999,0,126.104465068,127.11174152,149.093686148,144.138290626,125.097188616,185.118317984]
["BTM136497",null,null,"LSLPWSFTJFXAGJ-UHFFFAOYSA-N","InChI=1S/C20H17NO5/c1-12(22)26-19-10-13-6-5-8-17(23)14(13)11-15(19)20(24)21-16-7-3-4-9-18(16)25-2/h3-11,23H,1-2H3,(H,21,24)","COc1ccccc1N=C(c1cc2c(O)cccc2cc1OC(=O)C)O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",110293,"2-(N-(o-Methoxyphenyl)carbamoyl)-3-naphthyl acetate","7128-79-2","RKCVQLUEWCVWTN-UHFFFAOYSA-N","LSLPWSFTJFXAGJ-UHFFFAOYSA-N","InChI=1S/C20H17NO5/c1-12(22)26-19-10-13-6-5-8-17(23)14(13)11-15(19)20(24)21-16-7-3-4-9-18(16)25-2/h3-11,23H,1-2H3,(H,21,24)","COc1ccccc1N=C(c1cc2c(O)cccc2cc1OC(=O)C)O","LSLPWSFTJFXAGJ-UHFFFAOYSA-N","InChI=1S/C20H17NO5/c1-12(22)26-19-10-13-6-5-8-17(23)14(13)11-15(19)20(24)21-16-7-3-4-9-18(16)25-2/h3-11,23H,1-2H3,(H,21,24)","COc1ccccc1N=C(c1cc2c(O)cccc2cc1OC(=O)C)O","C20H17N1O5",3.855,0,351.110672654,352.117949106,374.099893734,369.144498212,350.103396202,410.124525569999]
["BTM136832",null,null,"LTCRVWYTAJVRLR-UHFFFAOYSA-N","InChI=1S/C25H21N3O12S3/c26-16-3-1-2-13(8-16)24(30)28-20-9-14(4-5-15(20)12-29)25(31)27-19-6-7-21(42(35,36)37)18-10-17(41(32,33)34)11-22(23(18)19)43(38,39)40/h1-11,29H,12,26H2,(H,27,31)(H,28,30)(H,32,33,34)(H,35,36,37)(H,38,39,40)","OCc1ccc(cc1N=C(c1cccc(c1)N)O)C(=Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP2C8;CYP2C9;CYP3A4",30008,"Trisodium 8-[[3-[(3-aminobenzoyl)amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulphonate","17804-51-2","FWPDBHFZCRXISJ-UHFFFAOYSA-N","LTCRVWYTAJVRLR-UHFFFAOYSA-N","InChI=1S/C25H21N3O12S3/c26-16-3-1-2-13(8-16)24(30)28-20-9-14(4-5-15(20)12-29)25(31)27-19-6-7-21(42(35,36)37)18-10-17(41(32,33)34)11-22(23(18)19)43(38,39)40/h1-11,29H,12,26H2,(H,27,31)(H,28,30)(H,32,33,34)(H,35,36,37)(H,38,39,40)","OCc1ccc(cc1N=C(c1cccc(c1)N)O)C(=Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O","LTCRVWYTAJVRLR-UHFFFAOYSA-N","InChI=1S/C25H21N3O12S3/c26-16-3-1-2-13(8-16)24(30)28-20-9-14(4-5-15(20)12-29)25(31)27-19-6-7-21(42(35,36)37)18-10-17(41(32,33)34)11-22(23(18)19)43(38,39)40/h1-11,29H,12,26H2,(H,27,31)(H,28,30)(H,32,33,34)(H,35,36,37)(H,38,39,40)","OCc1ccc(cc1N=C(c1cccc(c1)N)O)C(=Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O","C25H21N3O12S3",-0.0120000000000001,0,651.028735332,652.036011784,674.017956412,669.06256089,650.02145888,710.042588248]
["BTM137159","6-Methylpyridine-2-carboxylic acid","934-60-1","LTUUGSGSUZRPRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)","Cc1cccc(n1)C(=O)O","BTMR0050","Aldehyde oxidation","CYP1A2;CYP3A4",7186,"6-Methyl-2-pyridinecarboxaldehyde","1122-72-1","AHISYUZBWDSPQL-UHFFFAOYSA-N","LTUUGSGSUZRPRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)","Cc1cccc(n1)C(=O)O","LTUUGSGSUZRPRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)","Cc1cccc(n1)C(=O)O","C7H7N1O2",-1.37699999999999,0,137.047678474,138.054954926,160.036899554,155.081504032,136.040402022,196.061531389999]
["BTM137493",null,null,"LUMRLFBLOQBIFQ-UHFFFAOYSA-N","InChI=1S/C25H30Cl2N4O3S/c1-16-3-2-4-18(14-32)22(16)29-24(34)31-11-8-25(9-12-31)30-21(15-35-25)23(33)28-10-7-17-5-6-19(26)13-20(17)27/h2-6,13,21,30,32H,7-12,14-15H2,1H3,(H,28,33)(H,29,34)","OCc1cccc(c1N=C(N1CCC2(CC1)SCC(N2)C(=NCCc1ccc(cc1Cl)Cl)O)O)C","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",87122,"1,4-Anhydro-6-O-dodecanoyl-D-glucitol","5959-89-7","WGCBUUVYOKRZDQ-UHFFFAOYSA-N","LUMRLFBLOQBIFQ-UHFFFAOYSA-N","InChI=1S/C25H30Cl2N4O3S/c1-16-3-2-4-18(14-32)22(16)29-24(34)31-11-8-25(9-12-31)30-21(15-35-25)23(33)28-10-7-17-5-6-19(26)13-20(17)27/h2-6,13,21,30,32H,7-12,14-15H2,1H3,(H,28,33)(H,29,34)","OCc1cccc(c1N=C(N1CCC2(CC1)SCC(N2)C(=NCCc1ccc(cc1Cl)Cl)O)O)C","LUMRLFBLOQBIFQ-UHFFFAOYSA-N","InChI=1S/C25H30Cl2N4O3S/c1-16-3-2-4-18(14-32)22(16)29-24(34)31-11-8-25(9-12-31)30-21(15-35-25)23(33)28-10-7-17-5-6-19(26)13-20(17)27/h2-6,13,21,30,32H,7-12,14-15H2,1H3,(H,28,33)(H,29,34)","OCc1cccc(c1N=C(N1CCC2(CC1)SCC(N2)C(=NCCc1ccc(cc1Cl)Cl)O)O)C","C25H30Cl2N4O3S1",4.937,0,536.14156701,537.148843462,559.13078809,554.175392568,535.134290558,595.155419926]
["BTM137825",null,null,"LVDCGOXVLOXUDQ-UHFFFAOYSA-N","InChI=1S/C20H14N4O7S2/c25-32(26,27)12-6-4-11(5-7-12)16-17(22-20(24-23-16)14-3-1-2-10-21-14)13-8-9-15(33(28,29)30)19-18(13)31-19/h1-10,18-19H,(H,25,26,27)(H,28,29,30)","OS(=O)(=O)C1=CC=C(C2C1O2)c1nc(nnc1c1ccc(cc1)S(=O)(=O)O)c1ccccn1","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",48268,"Disodium 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]bis(benzenesulphonate)","28048-33-1","JFVUMQYWYNDZDK-UHFFFAOYSA-N","LVDCGOXVLOXUDQ-UHFFFAOYSA-N","InChI=1S/C20H14N4O7S2/c25-32(26,27)12-6-4-11(5-7-12)16-17(22-20(24-23-16)14-3-1-2-10-21-14)13-8-9-15(33(28,29)30)19-18(13)31-19/h1-10,18-19H,(H,25,26,27)(H,28,29,30)","OS(=O)(=O)C1=CC=C(C2C1O2)c1nc(nnc1c1ccc(cc1)S(=O)(=O)O)c1ccccn1","LVDCGOXVLOXUDQ-UHFFFAOYSA-N","InChI=1S/C20H14N4O7S2/c25-32(26,27)12-6-4-11(5-7-12)16-17(22-20(24-23-16)14-3-1-2-10-21-14)13-8-9-15(33(28,29)30)19-18(13)31-19/h1-10,18-19H,(H,25,26,27)(H,28,29,30)","OS(=O)(=O)C1=CC=C(C2C1O2)c1nc(nnc1c1ccc(cc1)S(=O)(=O)O)c1ccccn1","C20H14N4O7S2",-1.083,0,486.030390288,487.03766674,509.019611368,504.064215846,485.023113836,545.044243203999]
["BTM138155",null,null,"LVTLWFQFAASOFW-UHFFFAOYSA-N","InChI=1S/C19H22ClN3O2/c20-15-6-7-16(17(24)12-15)22-19(18(21)25)8-10-23(11-9-19)13-14-4-2-1-3-5-14/h1-7,12,22,24H,8-11,13H2,(H2,21,25)","Clc1ccc(c(c1)O)NC1(CCN(CC1)Cc1ccccc1)C(=N)O","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2B6;CYP2C9;CYP2C19;CYP3A4",3666,"1-benzyl-4-[(4-chlorophenyl)amino]piperidine-4-carboxamide","1045-51-8","AEKOWUCMHAZKCM-UHFFFAOYSA-N","LVTLWFQFAASOFW-UHFFFAOYSA-N","InChI=1S/C19H22ClN3O2/c20-15-6-7-16(17(24)12-15)22-19(18(21)25)8-10-23(11-9-19)13-14-4-2-1-3-5-14/h1-7,12,22,24H,8-11,13H2,(H2,21,25)","Clc1ccc(c(c1)O)NC1(CCN(CC1)Cc1ccccc1)C(=N)O","LVTLWFQFAASOFW-UHFFFAOYSA-N","InChI=1S/C19H22ClN3O2/c20-15-6-7-16(17(24)12-15)22-19(18(21)25)8-10-23(11-9-19)13-14-4-2-1-3-5-14/h1-7,12,22,24H,8-11,13H2,(H2,21,25)","Clc1ccc(c(c1)O)NC1(CCN(CC1)Cc1ccccc1)C(=N)O","C19H22Cl1N3O2",3.96,0,359.140054684,360.147331136,382.129275764,377.173880242,358.132778232,418.1539076]
["BTM138488",null,null,"LWLUBDGBGMNZJP-ZQHSETAFSA-N","InChI=1S/C24H21ClN6O7S/c1-11-18(26)8-7-16(21(11)32)23(34)27-13-3-5-14(6-4-13)31-24(35)20(12(2)30-31)29-28-19-10-15(39(36,37)38)9-17(25)22(19)33/h3-10,19-20,32H,26H2,1-2H3,(H,27,34)(H,36,37,38)/b29-28+","CC1=NN(C(=O)C1/N=N/C1C=C(C=C(C1=O)Cl)S(=O)(=O)O)c1ccc(cc1)NC(=O)c1ccc(c(c1O)C)N","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9;CYP2D6;CYP3A4",128871,"3-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-5-chloro-4-hydroxybenzenesulphonic acid","85895-96-1","LYFMNQFFLRUYSF-UHFFFAOYSA-N","LWLUBDGBGMNZJP-ZQHSETAFSA-N","InChI=1S/C24H21ClN6O7S/c1-11-18(26)8-7-16(21(11)32)23(34)27-13-3-5-14(6-4-13)31-24(35)20(12(2)30-31)29-28-19-10-15(39(36,37)38)9-17(25)22(19)33/h3-10,19-20,32H,26H2,1-2H3,(H,27,34)(H,36,37,38)/b29-28+","CC1=NN(C(=O)C1/N=N/C1C=C(C=C(C1=O)Cl)S(=O)(=O)O)c1ccc(cc1)NC(=O)c1ccc(c(c1O)C)N","LWLUBDGBGMNZJP-UHFFFAOYSA-N","InChI=1S/C24H21ClN6O7S/c1-11-18(26)8-7-16(21(11)32)23(34)27-13-3-5-14(6-4-13)31-24(35)20(12(2)30-31)29-28-19-10-15(39(36,37)38)9-17(25)22(19)33/h3-10,19-20,32H,26H2,1-2H3,(H,27,34)(H,36,37,38)","CC1=NN(C(=O)C1N=NC1C=C(C=C(C1=O)Cl)S(=O)(=O)O)c1ccc(cc1)NC(=O)c1ccc(c(c1O)C)N","C24H21Cl1N6O7S1",1.378,0,572.088095512,573.095371964,595.077316592,590.12192107,571.08081906,631.101948428]
["BTM138816",null,null,"LXEYGIJXNUZFKK-UHFFFAOYSA-N","InChI=1S/C30H35F2N3O2/c1-21-4-3-5-22(2)30(21)33-29(37)20-35-16-14-34(15-17-35)19-27(36)18-28(23-6-10-25(31)11-7-23)24-8-12-26(32)13-9-24/h3-13,27-28,36H,14-20H2,1-2H3,(H,33,37)","OC(CC(c1ccc(cc1)F)c1ccc(cc1)F)CN1CCN(CC1)CC(=Nc1c(C)cccc1C)O","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP2B6;CYP2C9;CYP3A4",56552,"Lidoflazine","3416-26-0","ZBIAKUMOEKILTF-UHFFFAOYSA-N","LXEYGIJXNUZFKK-UHFFFAOYSA-N","InChI=1S/C30H35F2N3O2/c1-21-4-3-5-22(2)30(21)33-29(37)20-35-16-14-34(15-17-35)19-27(36)18-28(23-6-10-25(31)11-7-23)24-8-12-26(32)13-9-24/h3-13,27-28,36H,14-20H2,1-2H3,(H,33,37)","OC(CC(c1ccc(cc1)F)c1ccc(cc1)F)CN1CCN(CC1)CC(=Nc1c(C)cccc1C)O","LXEYGIJXNUZFKK-UHFFFAOYSA-N","InChI=1S/C30H35F2N3O2/c1-21-4-3-5-22(2)30(21)33-29(37)20-35-16-14-34(15-17-35)19-27(36)18-28(23-6-10-25(31)11-7-23)24-8-12-26(32)13-9-24/h3-13,27-28,36H,14-20H2,1-2H3,(H,33,37)","OC(CC(c1ccc(cc1)F)c1ccc(cc1)F)CN1CCN(CC1)CC(=Nc1c(C)cccc1C)O","C30H35F2N3O2",4.564,0,507.26973379,508.277010242,530.25895487,525.303559348,506.262457338,566.283586705999]
["BTM138842",null,null,"LXGJORCOJXHUIL-OWOJBTEDSA-N","InChI=1S/C35H29N5O10S2/c36-26-10-5-23(6-11-26)33(41)37-27-12-8-24(9-13-27)34(42)39-30-14-7-22(32(20-30)52(48,49)50)2-1-21-3-4-25(19-31(21)51(45,46)47)35(43)38-28-15-17-29(40-44)18-16-28/h1-20,40,44H,36H2,(H,37,41)(H,38,43)(H,39,42)(H,45,46,47)(H,48,49,50)/b2-1+","ONc1ccc(cc1)NC(=O)c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)NC(=O)c1ccc(cc1)N=C(c1ccc(cc1)N)O","BTMR1103;BTMR0042","N-Hydroxylation of aniline to hydroxylamine;N-Hydroxylation of primary arylamine","CYP2C8;CYP2C9;CYP3A4",95581,"Disodium 5-(4-aminobenzamido)-2-[2-[4-[4-(4-aminobenzamido)benzamido]-2-sulphonatophenyl]vinyl]benzenesulphonate","6409-90-1","VIXWARFESQMDFD-UHFFFAOYSA-N","LXGJORCOJXHUIL-OWOJBTEDSA-N","InChI=1S/C35H29N5O10S2/c36-26-10-5-23(6-11-26)33(41)37-27-12-8-24(9-13-27)34(42)39-30-14-7-22(32(20-30)52(48,49)50)2-1-21-3-4-25(19-31(21)51(45,46)47)35(43)38-28-15-17-29(40-44)18-16-28/h1-20,40,44H,36H2,(H,37,41)(H,38,43)(H,39,42)(H,45,46,47)(H,48,49,50)/b2-1+","ONc1ccc(cc1)NC(=O)c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)NC(=O)c1ccc(cc1)N=C(c1ccc(cc1)N)O","LXGJORCOJXHUIL-UHFFFAOYSA-N","InChI=1S/C35H29N5O10S2/c36-26-10-5-23(6-11-26)33(41)37-27-12-8-24(9-13-27)34(42)39-30-14-7-22(32(20-30)52(48,49)50)2-1-21-3-4-25(19-31(21)51(45,46)47)35(43)38-28-15-17-29(40-44)18-16-28/h1-20,40,44H,36H2,(H,37,41)(H,38,43)(H,39,42)(H,45,46,47)(H,48,49,50)","ONc1ccc(cc1)NC(=O)c1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)NC(=O)c1ccc(cc1)N=C(c1ccc(cc1)N)O","C35H29N5O10S2",3.134,0,743.135583638,744.14286009,766.124804718,761.169409196,742.128307186,802.149436554]
["BTM139172",null,null,"LXYKGJWUSPHMKA-UHFFFAOYSA-N","InChI=1S/C6H5AsO5S/c8-7-3-1-2-4(13(9,10)11)6-5(3)12-6/h1-2,5-6H,(H,9,10,11)","O=[AsH]C1=CC=C(C2C1O2)S(=O)(=O)O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",110117,"Benzenesulfonic acid, 4-arsenoso-, sodium salt","71130-50-2","HQEGGZBZHDBIEZ-UHFFFAOYSA-N","QYSFWHSWUVUMHD-UHFFFAOYSA-N","InChI=1S/C6H7AsO5S/c8-7-3-1-2-4(13(9,10)11)6-5(3)12-6/h1-2,5-6H,7H2,(H,9,10,11)","O=[AsH]C1=CC=C(C2C1O2)S(=O)(=O)O","QYSFWHSWUVUMHD-UHFFFAOYSA-N","InChI=1S/C6H7AsO5S/c8-7-3-1-2-4(13(9,10)11)6-5(3)12-6/h1-2,5-6H,7H2,(H,9,10,11)","O=[AsH]C1=CC=C(C2C1O2)S(=O)(=O)O","C6H6As1O5S1",-1.918,0,264.915190522,265.922466974,287.904411602,282.94901608,263.90791407,323.929043437999]
["BTM139504",null,null,"LYPSSYQQMSEIIC-UHFFFAOYSA-N","InChI=1S/C19H33ClN2O5S/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/h4,10-17,19,21,23-25H,1,5-9H2,2-3H3,(H,22,26)","C=CCCCC1CNC(C1)C(=NC(C1OC(SC)C(C(C1O)O)O)C(Cl)C)O","BTMR1190","Terminal desaturation","CYP3A4",52707,"mirincamycin","31101-25-4","UFFIWDQGZCWMIU-UHFFFAOYSA-N","LYPSSYQQMSEIIC-UHFFFAOYSA-N","InChI=1S/C19H33ClN2O5S/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/h4,10-17,19,21,23-25H,1,5-9H2,2-3H3,(H,22,26)","C=CCCCC1CNC(C1)C(=NC(C1OC(SC)C(C(C1O)O)O)C(Cl)C)O","LYPSSYQQMSEIIC-UHFFFAOYSA-N","InChI=1S/C19H33ClN2O5S/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/h4,10-17,19,21,23-25H,1,5-9H2,2-3H3,(H,22,26)","C=CCCCC1CNC(C1)C(=NC(C1OC(SC)C(C(C1O)O)O)C(Cl)C)O","C19H33Cl1N2O5S1",2.58899999999999,0,436.179870616,437.187147068,459.169091696,454.213696174,435.172594164,495.193723532]
["BTM139836",null,null,"LZGYMFWVUWWYMI-TUUFZWAFSA-N","InChI=1S/C22H19N7O14S4/c23-9-1-3-11(13(7-9)44(32,33)34)26-28-18-14(45(35,36)37)5-8-6-15(46(38,39)40)19(21(31)16(8)17(18)25)29-27-12-4-2-10(24)20(30)22(12)47(41,42)43/h1-7,30-31H,23-25H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/b28-26+,29-27+","Nc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccc(c(c1S(=O)(=O)O)O)N)S(=O)(=O)O","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP2C8;CYP2C9;CYP3A4",99320,"2,7-Naphthalenedisulfonic acid, 4-amino-3,6-bis[(4-amino-2-sulfophenyl)azo]-5-hydroxy-","66620-37-9","JRVBVQOZBXPUSV-UHFFFAOYSA-N","LZGYMFWVUWWYMI-TUUFZWAFSA-N","InChI=1S/C22H19N7O14S4/c23-9-1-3-11(13(7-9)44(32,33)34)26-28-18-14(45(35,36)37)5-8-6-15(46(38,39)40)19(21(31)16(8)17(18)25)29-27-12-4-2-10(24)20(30)22(12)47(41,42)43/h1-7,30-31H,23-25H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/b28-26+,29-27+","Nc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccc(c(c1S(=O)(=O)O)O)N)S(=O)(=O)O","LZGYMFWVUWWYMI-UHFFFAOYSA-N","InChI=1S/C22H19N7O14S4/c23-9-1-3-11(13(7-9)44(32,33)34)26-28-18-14(45(35,36)37)5-8-6-15(46(38,39)40)19(21(31)16(8)17(18)25)29-27-12-4-2-10(24)20(30)22(12)47(41,42)43/h1-7,30-31H,23-25H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)","Nc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccc(c(c1S(=O)(=O)O)O)N)S(=O)(=O)O","C22H19N7O14S4",0.353,0,732.987281278,733.99455773,755.976502358,751.021106836,731.980004826,792.001134194]
["BTM140164",null,null,"LZXPMIJSLULOFG-UHFFFAOYSA-N","InChI=1S/C13H10FNO2/c14-9-5-2-1-4-8(9)13(17)12-10(15)6-3-7-11(12)16/h1-7,16H,15H2","Fc1ccccc1C(=O)c1c(N)cccc1O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",25132,"2-amino-2'-fluorobenzophenone","1581-13-1","NRAJMXHXQHCBHO-UHFFFAOYSA-N","LZXPMIJSLULOFG-UHFFFAOYSA-N","InChI=1S/C13H10FNO2/c14-9-5-2-1-4-8(9)13(17)12-10(15)6-3-7-11(12)16/h1-7,16H,15H2","Fc1ccccc1C(=O)c1c(N)cccc1O","LZXPMIJSLULOFG-UHFFFAOYSA-N","InChI=1S/C13H10FNO2/c14-9-5-2-1-4-8(9)13(17)12-10(15)6-3-7-11(12)16/h1-7,16H,15H2","Fc1ccccc1C(=O)c1c(N)cccc1O","C13H10F1N1O2",3.37199999999999,0,231.06955677,232.076833222,254.05877785,249.103382328,230.062280318,290.083409686]
["BTM140496",null,null,"MAPMJELFUJYJCX-UHFFFAOYSA-N","InChI=1S/C22H31FO5/c1-12-8-16-14-10-21(23,27)17-9-13(25)4-6-19(17,2)15(14)5-7-20(16,3)22(12,28)18(26)11-24/h9,12,14-16,24,27-28H,4-8,10-11H2,1-3H3","OCC(=O)C1(O)C(C)CC2C1(C)CCC1C2CC(C2=CC(=O)CCC12C)(O)F","BTMR1057","Hydroxylation of carbon gamma to conjugated carbonyl","CYP3A4",61483,"6-a-fluoro-17-a,21-dihydroxy-16-a-methylpregn-4-ene-3,20-dione","378-59-6","OWHJNSYSENMCSN-UHFFFAOYSA-N","MAPMJELFUJYJCX-UHFFFAOYSA-N","InChI=1S/C22H31FO5/c1-12-8-16-14-10-21(23,27)17-9-13(25)4-6-19(17,2)15(14)5-7-20(16,3)22(12,28)18(26)11-24/h9,12,14-16,24,27-28H,4-8,10-11H2,1-3H3","OCC(=O)C1(O)C(C)CC2C1(C)CCC1C2CC(C2=CC(=O)CCC12C)(O)F","MAPMJELFUJYJCX-UHFFFAOYSA-N","InChI=1S/C22H31FO5/c1-12-8-16-14-10-21(23,27)17-9-13(25)4-6-19(17,2)15(14)5-7-20(16,3)22(12,28)18(26)11-24/h9,12,14-16,24,27-28H,4-8,10-11H2,1-3H3","OCC(=O)C1(O)C(C)CC2C1(C)CCC1C2CC(C2=CC(=O)CCC12C)(O)F","C22H31F1O5",1.07299999999999,0,394.215552292,395.222828744,417.204773372,412.24937785,393.20827584,453.229405207999]
["BTM140826",null,null,"MBHZMXAIEDFBRQ-UHFFFAOYSA-N","InChI=1S/C17H11N3O4/c1-10-11(3-2-4-13(10)18-7-21)5-12-14(19-8-22)6-15-17(24-15)16(12)20-9-23/h2-4,6,15,17H,5H2,1H3","O=C=NC1=CC2OC2C(=C1Cc1cccc(c1C)N=C=O)N=C=O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",139931,"2-((3-Isocyanato-2-methylphenyl)methyl)-m-phenylene diisocyanate","94213-38-4","UXSDGXOKNGHNEL-UHFFFAOYSA-N","MBHZMXAIEDFBRQ-UHFFFAOYSA-N","InChI=1S/C17H11N3O4/c1-10-11(3-2-4-13(10)18-7-21)5-12-14(19-8-22)6-15-17(24-15)16(12)20-9-23/h2-4,6,15,17H,5H2,1H3","O=C=NC1=CC2OC2C(=C1Cc1cccc(c1C)N=C=O)N=C=O","MBHZMXAIEDFBRQ-UHFFFAOYSA-N","InChI=1S/C17H11N3O4/c1-10-11(3-2-4-13(10)18-7-21)5-12-14(19-8-22)6-15-17(24-15)16(12)20-9-23/h2-4,6,15,17H,5H2,1H3","O=C=NC1=CC2OC2C(=C1Cc1cccc(c1C)N=C=O)N=C=O","C17H11N3O4",6.726,0,321.074955862,322.082232314,344.064176942,339.10878142,320.06767941,380.088808778]
["BTM141152",null,null,"MCAFSYKXWMXEIX-UHFFFAOYSA-N","InChI=1S/C17H27NO6/c1-15(2,3)24-14(22)18-11(12(19)20)16-5-9-4-10(6-16)8-17(23,7-9)13(16)21/h9-11,13,21,23H,4-8H2,1-3H3,(H,18,22)(H,19,20)","OC(=NC(C12CC3CC(C1)CC(C2O)(C3)O)C(=O)O)OC(C)(C)C","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",59200,"(2S)-[(tert-butoxycarbonyl)amino](3-hydroxytricyclo[3.3.1.1 3,7]dec-1-yl)acetic acid","361442-00-4","UKCKDSNFBFHSHC-UHFFFAOYSA-N","MCAFSYKXWMXEIX-UHFFFAOYSA-N","InChI=1S/C17H27NO6/c1-15(2,3)24-14(22)18-11(12(19)20)16-5-9-4-10(6-16)8-17(23,7-9)13(16)21/h9-11,13,21,23H,4-8H2,1-3H3,(H,18,22)(H,19,20)","OC(=NC(C12CC3CC(C1)CC(C2O)(C3)O)C(=O)O)OC(C)(C)C","MCAFSYKXWMXEIX-UHFFFAOYSA-N","InChI=1S/C17H27NO6/c1-15(2,3)24-14(22)18-11(12(19)20)16-5-9-4-10(6-16)8-17(23,7-9)13(16)21/h9-11,13,21,23H,4-8H2,1-3H3,(H,18,22)(H,19,20)","OC(=NC(C12CC3CC(C1)CC(C2O)(C3)O)C(=O)O)OC(C)(C)C","C17H27N1O6",1.96399999999999,0,341.183837594,342.191114046,364.173058674,359.217663152,340.176561142,400.19769051]
["BTM141486",null,null,"MCSQVSOKEMBFCM-UHFFFAOYSA-N","InChI=1S/C24H36N2O5/c1-14(2)31-24(28)23-18(13-29-3)22-17-10-16(8-9-19(17)26-20(22)11-25-23)30-12-15-6-4-5-7-21(15)27/h4-7,14,16-20,22-23,25-27H,8-13H2,1-3H3","COCC1C2C(CNC1C(=O)OC(C)C)NC1C2CC(CC1)OCc1ccccc1O","BTMR1045;BTMR1034","Hydroxylation of benzene on carbon ortho to electron donating group;O-Hydroxylation of monosubstituted benzene","CYP2D6;CYP3A4",6860,"abecarnil","111841-85-1","RLFKILXOLJVUNF-UHFFFAOYSA-N","MCSQVSOKEMBFCM-UHFFFAOYSA-N","InChI=1S/C24H36N2O5/c1-14(2)31-24(28)23-18(13-29-3)22-17-10-16(8-9-19(17)26-20(22)11-25-23)30-12-15-6-4-5-7-21(15)27/h4-7,14,16-20,22-23,25-27H,8-13H2,1-3H3","COCC1C2C(CNC1C(=O)OC(C)C)NC1C2CC(CC1)OCc1ccccc1O","MCSQVSOKEMBFCM-UHFFFAOYSA-N","InChI=1S/C24H36N2O5/c1-14(2)31-24(28)23-18(13-29-3)22-17-10-16(8-9-19(17)26-20(22)11-25-23)30-12-15-6-4-5-7-21(15)27/h4-7,14,16-20,22-23,25-27H,8-13H2,1-3H3","COCC1C2C(CNC1C(=O)OC(C)C)NC1C2CC(CC1)OCc1ccccc1O","C24H36N2O5",2.302,0,432.262422272,433.269698724,455.251643352,450.29624783,431.25514582,491.276275188]
["BTM141819",null,null,"MDIYJARKYCSBFR-UHFFFAOYSA-N","InChI=1S/C12H16Cl2N2O2/c1-12(2,6-17)16-5-10(18)7-3-8(13)11(15)9(14)4-7/h3-4,6,10,16,18H,5,15H2,1-2H3","O=CC(NCC(c1cc(Cl)c(c(c1)Cl)N)O)(C)C","BTMR0105","Oxidation of primary alcohol to aldehyde","CYP1A2;CYP3A4",70452,"Hydroxymethyl clenbuterol","4827-19-4","BWURCANZQUYPLR-UHFFFAOYSA-N","MDIYJARKYCSBFR-UHFFFAOYSA-N","InChI=1S/C12H16Cl2N2O2/c1-12(2,6-17)16-5-10(18)7-3-8(13)11(15)9(14)4-7/h3-4,6,10,16,18H,5,15H2,1-2H3","O=CC(NCC(c1cc(Cl)c(c(c1)Cl)N)O)(C)C","MDIYJARKYCSBFR-UHFFFAOYSA-N","InChI=1S/C12H16Cl2N2O2/c1-12(2,6-17)16-5-10(18)7-3-8(13)11(15)9(14)4-7/h3-4,6,10,16,18H,5,15H2,1-2H3","O=CC(NCC(c1cc(Cl)c(c(c1)Cl)N)O)(C)C","C12H16Cl2N2O2",1.787,0,290.058883192,291.066159644,313.048104272,308.09270875,289.05160674,349.072736107999]
["BTM142145",null,null,"MECBIDLNLQXUTJ-NDENLUEZSA-N","InChI=1S/C22H19ClN2O2S2/c1-14-17(12-20-21(27)24(10-11-26)22(28)29-20)16-7-3-5-9-19(16)25(14)13-15-6-2-4-8-18(15)23/h2-9,12,26H,10-11,13H2,1H3/b20-12-","OCCN1C(=S)S/C(=C\\c2c(C)n(c3c2cccc3)Cc2ccccc2Cl)/C1=O","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",94931,"[Name confidential or not available]","6375-00-4","FXSJOFUVHJHZGU-UHFFFAOYSA-N","MECBIDLNLQXUTJ-NDENLUEZSA-N","InChI=1S/C22H19ClN2O2S2/c1-14-17(12-20-21(27)24(10-11-26)22(28)29-20)16-7-3-5-9-19(16)25(14)13-15-6-2-4-8-18(15)23/h2-9,12,26H,10-11,13H2,1H3/b20-12-","OCCN1C(=S)S/C(=C\\c2c(C)n(c3c2cccc3)Cc2ccccc2Cl)/C1=O","MECBIDLNLQXUTJ-UHFFFAOYSA-N","InChI=1S/C22H19ClN2O2S2/c1-14-17(12-20-21(27)24(10-11-26)22(28)29-20)16-7-3-5-9-19(16)25(14)13-15-6-2-4-8-18(15)23/h2-9,12,26H,10-11,13H2,1H3","OCCN1C(=S)SC(=Cc2c(C)n(c3c2cccc3)Cc2ccccc2Cl)C1=O","C22H19Cl1N2O2S2",4.098,0,442.057647038,443.06492349,465.046868118,460.091472596,441.050370586,501.071499953999]
["BTM142475",null,null,"MEUBCHIONDHBMU-UHFFFAOYSA-N","InChI=1S/C11H18N2O4S/c1-8(14)5-6-13-18(15,16)9-3-4-11(17-2)10(12)7-9/h3-4,7-8,13-14H,5-6,12H2,1-2H3","COc1ccc(cc1N)S(=O)(=O)NCCC(O)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",119714,"3-amino-N-butyl-4-methoxybenzenesulphonamide","80-22-8","XOIMPHNXVTYJAB-UHFFFAOYSA-N","MEUBCHIONDHBMU-UHFFFAOYSA-N","InChI=1S/C11H18N2O4S/c1-8(14)5-6-13-18(15,16)9-3-4-11(17-2)10(12)7-9/h3-4,7-8,13-14H,5-6,12H2,1-2H3","COc1ccc(cc1N)S(=O)(=O)NCCC(O)C","MEUBCHIONDHBMU-UHFFFAOYSA-N","InChI=1S/C11H18N2O4S/c1-8(14)5-6-13-18(15,16)9-3-4-11(17-2)10(12)7-9/h3-4,7-8,13-14H,5-6,12H2,1-2H3","COc1ccc(cc1N)S(=O)(=O)NCCC(O)C","C11H18N2O4S1",0.078,0,274.098727806,275.106004258,297.087948886,292.132553364,273.091451354,333.112580721999]
["BTM142805",null,null,"MFLFFVGMYKPXIE-XUXOKTBYSA-N","InChI=1S/C31H27N5O7S2/c37-19-18-36(21-22-8-14-26(15-9-22)44(38,39)40)25-12-10-23(11-13-25)32-34-30-16-17-31(29-7-2-1-6-28(29)30)35-33-24-4-3-5-27(20-24)45(41,42)43/h1-17,20,37H,18-19,21H2,(H,38,39,40)(H,41,42,43)/b34-32+,35-33+","OCCN(c1ccc(cc1)/N=N/c1ccc(c2c1cccc2)/N=N/c1cccc(c1)S(=O)(=O)O)Cc1ccc(cc1)S(=O)(=O)O","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",111839,"Disodium 3-[[4-[[4-[ethyl[(4-sulphonatophenyl)methyl]amino]phenyl]azo]-1-naphthyl]azo]benzenesulphonate","72207-98-8","HHPJBJQLUFRROB-UHFFFAOYSA-N","MFLFFVGMYKPXIE-XUXOKTBYSA-N","InChI=1S/C31H27N5O7S2/c37-19-18-36(21-22-8-14-26(15-9-22)44(38,39)40)25-12-10-23(11-13-25)32-34-30-16-17-31(29-7-2-1-6-28(29)30)35-33-24-4-3-5-27(20-24)45(41,42)43/h1-17,20,37H,18-19,21H2,(H,38,39,40)(H,41,42,43)/b34-32+,35-33+","OCCN(c1ccc(cc1)/N=N/c1ccc(c2c1cccc2)/N=N/c1cccc(c1)S(=O)(=O)O)Cc1ccc(cc1)S(=O)(=O)O","MFLFFVGMYKPXIE-UHFFFAOYSA-N","InChI=1S/C31H27N5O7S2/c37-19-18-36(21-22-8-14-26(15-9-22)44(38,39)40)25-12-10-23(11-13-25)32-34-30-16-17-31(29-7-2-1-6-28(29)30)35-33-24-4-3-5-27(20-24)45(41,42)43/h1-17,20,37H,18-19,21H2,(H,38,39,40)(H,41,42,43)","OCCN(c1ccc(cc1)N=Nc1ccc(c2c1cccc2)N=Nc1cccc(c1)S(=O)(=O)O)Cc1ccc(cc1)S(=O)(=O)O","C31H27N5O7S2",5.92199999999999,0,645.135189714,646.142466166,668.124410794,663.169015272,644.127913262,704.149042629999]
["BTM142830",null,null,"MFMKGAGZOCROEG-UHFFFAOYSA-N","InChI=1S/C10H20O/c1-6-10(4,5)7-8(2)9(3)11/h7,9,11H,6H2,1-5H3","CCC(C=C(C(O)C)C)(C)C","BTMR0071;BTMR1074","Allylic hydroxylation;Hydroxylation of penultimate aliphatic secondary carbon","CYP2B6","35195;35196","3,5,5-trimethylhept-3-ene","2050-82-0","LREOTMWEDRBPMG-UHFFFAOYSA-N","MFMKGAGZOCROEG-UHFFFAOYSA-N","InChI=1S/C10H20O/c1-6-10(4,5)7-8(2)9(3)11/h7,9,11H,6H2,1-5H3","CCC(C=C(C(O)C)C)(C)C","MFMKGAGZOCROEG-UHFFFAOYSA-N","InChI=1S/C10H20O/c1-6-10(4,5)7-8(2)9(3)11/h7,9,11H,6H2,1-5H3","CCC(C=C(C(O)C)C)(C)C","C10H20O1",2.96599999999999,0,156.15141526,157.158691712,179.14063634,174.185240818,155.144138808,215.165268175999]
["BTM143161",null,null,"MGELOJWPMGJDMX-UHFFFAOYSA-N","InChI=1S/C13H18O4/c14-8-4-5-9-16-10-11-17-13(15)12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,8-11H2","OCCCCOCCOC(=O)c1ccccc1","BTMR1061","Hydroxylation of terminal methyl","CYP3A4",79466,"2-butoxyethyl benzoate","5451-76-3","NMBQBIACXMPEQB-UHFFFAOYSA-N","MGELOJWPMGJDMX-UHFFFAOYSA-N","InChI=1S/C13H18O4/c14-8-4-5-9-16-10-11-17-13(15)12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,8-11H2","OCCCCOCCOC(=O)c1ccccc1","MGELOJWPMGJDMX-UHFFFAOYSA-N","InChI=1S/C13H18O4/c14-8-4-5-9-16-10-11-17-13(15)12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,8-11H2","OCCCCOCCOC(=O)c1ccccc1","C13H18O4",1.77499999999999,0,238.120509056,239.127785508,261.109730136,256.154334614,237.113232604,297.134361971999]
["BTM143490",null,null,"MGXJUGPRIGPUPZ-UHFFFAOYSA-N","InChI=1S/C14H24N2O4/c1-18-6-7-20-9-8-19-5-4-16-13-3-2-12(11-17)14(15)10-13/h2-3,10,16-17H,4-9,11,15H2,1H3","COCCOCCOCCNc1ccc(c(c1)N)CO","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",135967,"2-Amino-4-(2-(2-(2-methoxyethoxy)ethoxy)ethyl)aminotoluene","93803-68-0","ZRJJPVNDQXJTLL-UHFFFAOYSA-N","MGXJUGPRIGPUPZ-UHFFFAOYSA-N","InChI=1S/C14H24N2O4/c1-18-6-7-20-9-8-19-5-4-16-13-3-2-12(11-17)14(15)10-13/h2-3,10,16-17H,4-9,11,15H2,1H3","COCCOCCOCCNc1ccc(c(c1)N)CO","MGXJUGPRIGPUPZ-UHFFFAOYSA-N","InChI=1S/C14H24N2O4/c1-18-6-7-20-9-8-19-5-4-16-13-3-2-12(11-17)14(15)10-13/h2-3,10,16-17H,4-9,11,15H2,1H3","COCCOCCOCCNc1ccc(c(c1)N)CO","C14H24N2O4",-0.101,0,284.173607268,285.18088372,307.162828348,302.207432826,283.166330816,343.187460184]
["BTM143823","3-methyl-7-propylpurine-2,6-dione",null,"MHNVSFOURBQRPK-UHFFFAOYSA-N","InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)","Cn1c2ncn(c2c(nc1=O)O)CCC","BTMR1134;BTMR1245;BTMR1149","N-Dealkylation of urea;N-Dealkylation of tertiary carboxamide;N-Dealkylation of N-acylurea","CYP1A2;CYP2D6;CYP3A4",80524,"Propentofylline","55242-55-2","RBQOQRRFDPXAGN-UHFFFAOYSA-N","MHNVSFOURBQRPK-UHFFFAOYSA-N","InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)","Cn1c2ncn(c2c(nc1=O)O)CCC","MHNVSFOURBQRPK-UHFFFAOYSA-N","InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)","Cn1c2ncn(c2c(nc1=O)O)CCC","C9H12N4O2",2.47799999999999,0,208.096025664,209.103302116,231.085246744,226.129851222,207.088749212,267.10987858]
["BTM144234",null,null,"MIJWIILVQBHWEK-UHFFFAOYSA-N","InChI=1S/C19H22N2O2S/c1-20(2)10-11-21-16-9-8-15(22)12-18(16)24-17(13-19(21)23)14-6-4-3-5-7-14/h3-9,12,17,22H,10-11,13H2,1-2H3","CN(CCN1C(=O)CC(Sc2c1ccc(c2)O)c1ccccc1)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",85266,"thiazesim","5845-26-1","QJJXOEFWXSQISU-UHFFFAOYSA-N","MIJWIILVQBHWEK-UHFFFAOYSA-N","InChI=1S/C19H22N2O2S/c1-20(2)10-11-21-16-9-8-15(22)12-18(16)24-17(13-19(21)23)14-6-4-3-5-7-14/h3-9,12,17,22H,10-11,13H2,1-2H3","CN(CCN1C(=O)CC(Sc2c1ccc(c2)O)c1ccccc1)C","MIJWIILVQBHWEK-UHFFFAOYSA-N","InChI=1S/C19H22N2O2S/c1-20(2)10-11-21-16-9-8-15(22)12-18(16)24-17(13-19(21)23)14-6-4-3-5-7-14/h3-9,12,17,22H,10-11,13H2,1-2H3","CN(CCN1C(=O)CC(Sc2c1ccc(c2)O)c1ccccc1)C","C19H22N2O2S1",2.542,0,342.140198694,343.147475146,365.129419774,360.174024252,341.132922242,401.154051609999]
["BTM144483",null,null,"MIXXZXQWTBOXBB-QURGRASLSA-N","InChI=1S/C18H16N4O6S/c1-9(23)20-11-2-4-12(5-3-11)21-22-17-16(29(26,27)28)8-13-14(18(17)25)6-10(19)7-15(13)24/h2-8,17,24H,19H2,1H3,(H,20,23)(H,26,27,28)/b22-21+","Nc1cc(O)c2c(c1)C(=O)C(C(=C2)S(=O)(=O)O)/N=N/c1ccc(cc1)N=C(O)C","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",101263,"Sodium 3-[[4-acetamidophenyl]azo]-6-amino-4-hydroxynaphthalene-2-sulphonate","67893-46-3","UTRMWNXGCFDMNX-UHFFFAOYSA-N","MIXXZXQWTBOXBB-QURGRASLSA-N","InChI=1S/C18H16N4O6S/c1-9(23)20-11-2-4-12(5-3-11)21-22-17-16(29(26,27)28)8-13-14(18(17)25)6-10(19)7-15(13)24/h2-8,17,24H,19H2,1H3,(H,20,23)(H,26,27,28)/b22-21+","Nc1cc(O)c2c(c1)C(=O)C(C(=C2)S(=O)(=O)O)/N=N/c1ccc(cc1)N=C(O)C","MIXXZXQWTBOXBB-UHFFFAOYSA-N","InChI=1S/C18H16N4O6S/c1-9(23)20-11-2-4-12(5-3-11)21-22-17-16(29(26,27)28)8-13-14(18(17)25)6-10(19)7-15(13)24/h2-8,17,24H,19H2,1H3,(H,20,23)(H,26,27,28)","Nc1cc(O)c2c(c1)C(=O)C(C(=C2)S(=O)(=O)O)N=Nc1ccc(cc1)N=C(O)C","C18H16N4O6S1",0.642,0,416.079055002,417.086331454,439.068276082,434.11288056,415.07177855,475.092907918]
["BTM144818",null,null,"MJPLYUPAQAOZOX-ZQHSETAFSA-N","InChI=1S/C24H25BrCl2N6O11/c1-3-42-21-10-17(28-29-24-16(25)8-15(32(38)39)9-20(24)33(40)41)18(31(37)14(2)34)11-19(21)30(4-6-43-22(35)12-26)5-7-44-23(36)13-27/h8-11,37H,3-7,12-13H2,1-2H3/b29-28+","CCOc1cc(/N=N/c2c(Br)cc(cc2N(=O)=O)N(=O)=O)c(cc1N(CCOC(=O)CCl)CCOC(=O)CCl)N(C(=O)C)O","BTMR1104","N-Hydroxylation of secondary arylamide","CYP1A2",128785,"((5-(Acetylamino)-4-((2-bromo-4,6-dinitrophenyl)azo)-2-ethoxyphenyl)imino)di-2,1-ethanediyl bis(chloroacetate)","85851-54-3","KKRKAZCBHKJVEY-UHFFFAOYSA-N","MJPLYUPAQAOZOX-ZQHSETAFSA-N","InChI=1S/C24H25BrCl2N6O11/c1-3-42-21-10-17(28-29-24-16(25)8-15(32(38)39)9-20(24)33(40)41)18(31(37)14(2)34)11-19(21)30(4-6-43-22(35)12-26)5-7-44-23(36)13-27/h8-11,37H,3-7,12-13H2,1-2H3/b29-28+","CCOc1cc(/N=N/c2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(cc1N(CCOC(=O)CCl)CCOC(=O)CCl)N(C(=O)C)O","MJPLYUPAQAOZOX-UHFFFAOYSA-N","InChI=1S/C24H25BrCl2N6O11/c1-3-42-21-10-17(28-29-24-16(25)8-15(32(38)39)9-20(24)33(40)41)18(31(37)14(2)34)11-19(21)30(4-6-43-22(35)12-26)5-7-44-23(36)13-27/h8-11,37H,3-7,12-13H2,1-2H3","CCOc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(cc1N(CCOC(=O)CCl)CCOC(=O)CCl)N(C(=O)C)O","C24H25Br1Cl2N6O11",4.515,0,722.014174,723.021450452,745.00339508,740.047999558,721.006897548,781.028026916]
["BTM145146",null,null,"MKGJMHFOVYJUHA-UHFFFAOYSA-N","InChI=1S/C11H14ClNO2/c12-5-6-13(7-8-14)11-3-1-10(9-15)2-4-11/h1-4,9,14H,5-8H2","OCCN(c1ccc(cc1)C=O)CCCl","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",45806,"p-((2-Chloroethyl)ethylamino)benzaldehyde","2643-07-04","MFUFJCIFNHFEDW-UHFFFAOYSA-N","MKGJMHFOVYJUHA-UHFFFAOYSA-N","InChI=1S/C11H14ClNO2/c12-5-6-13(7-8-14)11-3-1-10(9-15)2-4-11/h1-4,9,14H,5-8H2","OCCN(c1ccc(cc1)C=O)CCCl","MKGJMHFOVYJUHA-UHFFFAOYSA-N","InChI=1S/C11H14ClNO2/c12-5-6-13(7-8-14)11-3-1-10(9-15)2-4-11/h1-4,9,14H,5-8H2","OCCN(c1ccc(cc1)C=O)CCCl","C11H14Cl1N1O2",1.983,0,227.071306408,228.07858286,250.060527488,245.105131966,226.064029956,286.085159324]
["BTM145481",null,null,"MKXVAKVTSGXPGU-UHFFFAOYSA-N","InChI=1S/C28H36N4O3S/c33-23-16-30(11-12-31(23)26-21-7-3-4-8-22(21)36-29-26)14-19-5-1-2-6-20(19)15-32-27(34)24-17-9-10-18(13-17)25(24)28(32)35/h3-4,7-8,17-20,23-25,33H,1-2,5-6,9-16H2","OC1CN(CCN1c1nsc2c1cccc2)CC1CCCCC1CN1C(=O)C2C(C1=O)C1CC2CC1","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP2C9;CYP2D6;CYP3A4",59969,"LURASIDONE","367514-87-2","PQXKDMSYBGKCJA-UHFFFAOYSA-N","MKXVAKVTSGXPGU-UHFFFAOYSA-N","InChI=1S/C28H36N4O3S/c33-23-16-30(11-12-31(23)26-21-7-3-4-8-22(21)36-29-26)14-19-5-1-2-6-20(19)15-32-27(34)24-17-9-10-18(13-17)25(24)28(32)35/h3-4,7-8,17-20,23-25,33H,1-2,5-6,9-16H2","OC1CN(CCN1c1nsc2c1cccc2)CC1CCCCC1CN1C(=O)C2C(C1=O)C1CC2CC1","MKXVAKVTSGXPGU-UHFFFAOYSA-N","InChI=1S/C28H36N4O3S/c33-23-16-30(11-12-31(23)26-21-7-3-4-8-22(21)36-29-26)14-19-5-1-2-6-20(19)15-32-27(34)24-17-9-10-18(13-17)25(24)28(32)35/h3-4,7-8,17-20,23-25,33H,1-2,5-6,9-16H2","OC1CN(CCN1c1nsc2c1cccc2)CC1CCCCC1CN1C(=O)C2C(C1=O)C1CC2CC1","C28H36N4O3S1",4.661,0,508.250811782,509.258088234,531.240032862,526.28463734,507.24353533,567.264664698]
["BTM145813",null,null,"MLQBGPUPMRRJOG-ZQHSETAFSA-N","InChI=1S/C25H20ClN3O3/c1-14-6-5-9-21(30)22(14)27-25(32)19-13-16-7-3-4-8-18(16)23(24(19)31)29-28-20-11-10-17(26)12-15(20)2/h3-13,30-31H,1-2H3,(H,27,32)/b29-28+","Clc1ccc(c(c1)C)/N=N/c1c(O)c(cc2c1cccc2)C(=Nc1c(C)cccc1O)O","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",102522,"2-Naphthalenecarboxamide, 4-[(4-chloro-2-methylphenyl)azo]-3-hydroxy-N-(2-methylphenyl)-","68133-41-5","XCVUQESRBODIHT-UHFFFAOYSA-N","MLQBGPUPMRRJOG-ZQHSETAFSA-N","InChI=1S/C25H20ClN3O3/c1-14-6-5-9-21(30)22(14)27-25(32)19-13-16-7-3-4-8-18(16)23(24(19)31)29-28-20-11-10-17(26)12-15(20)2/h3-13,30-31H,1-2H3,(H,27,32)/b29-28+","Clc1ccc(c(c1)C)/N=N/c1c(O)c(cc2c1cccc2)C(=Nc1c(C)cccc1O)O","MLQBGPUPMRRJOG-UHFFFAOYSA-N","InChI=1S/C25H20ClN3O3/c1-14-6-5-9-21(30)22(14)27-25(32)19-13-16-7-3-4-8-18(16)23(24(19)31)29-28-20-11-10-17(26)12-15(20)2/h3-13,30-31H,1-2H3,(H,27,32)","Clc1ccc(c(c1)C)N=Nc1c(O)c(cc2c1cccc2)C(=Nc1c(C)cccc1O)O","C25H20Cl1N3O3",7.37,0,445.11931924,446.126595692,468.10854032,463.153144798,444.112042788,504.133172155999]
["BTM146141",null,null,"MMIXMWDZYVEHKX-UHFFFAOYSA-N","InChI=1S/C9H11NO2S/c1-2-7-13(11,12)9-6-4-3-5-8(9)10/h2-6H,1,7,10H2","C=CCS(=O)(=O)c1ccccc1N","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",116703,"2-(propylsulphonyl)aniline","76697-58-0","DEQVKVCODPHASQ-UHFFFAOYSA-N","MMIXMWDZYVEHKX-UHFFFAOYSA-N","InChI=1S/C9H11NO2S/c1-2-7-13(11,12)9-6-4-3-5-8(9)10/h2-6H,1,7,10H2","C=CCS(=O)(=O)c1ccccc1N","MMIXMWDZYVEHKX-UHFFFAOYSA-N","InChI=1S/C9H11NO2S/c1-2-7-13(11,12)9-6-4-3-5-8(9)10/h2-6H,1,7,10H2","C=CCS(=O)(=O)c1ccccc1N","C9H11N1O2S1",1.934,0,197.051049332,198.058325784,220.040270412,215.08487489,196.04377288,256.064902247999]
["BTM146474",null,null,"MNARMXXUFJTURK-UHFFFAOYSA-N","InChI=1S/C27H36N4O6S/c1-26(2,28)25(34)29-20(17-37-16-19-8-5-4-6-9-19)24(33)30-14-12-27(13-15-30)18-31(38(3,35)36)21-10-7-11-22(32)23(21)27/h4-11,20,32H,12-18,28H2,1-3H3,(H,29,34)","O=C(C(N=C(C(N)(C)C)O)COCc1ccccc1)N1CCC2(CC1)CN(c1c2c(O)ccc1)S(=O)(=O)C","BTMR1032","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP2D6;CYP3A4",25543,"IBUTAMOREN","159634-47-6","UMUPQWIGCOZEOY-UHFFFAOYSA-N","MNARMXXUFJTURK-UHFFFAOYSA-N","InChI=1S/C27H36N4O6S/c1-26(2,28)25(34)29-20(17-37-16-19-8-5-4-6-9-19)24(33)30-14-12-27(13-15-30)18-31(38(3,35)36)21-10-7-11-22(32)23(21)27/h4-11,20,32H,12-18,28H2,1-3H3,(H,29,34)","O=C(C(N=C(C(N)(C)C)O)COCc1ccccc1)N1CCC2(CC1)CN(c1c2c(O)ccc1)S(=O)(=O)C","MNARMXXUFJTURK-UHFFFAOYSA-N","InChI=1S/C27H36N4O6S/c1-26(2,28)25(34)29-20(17-37-16-19-8-5-4-6-9-19)24(33)30-14-12-27(13-15-30)18-31(38(3,35)36)21-10-7-11-22(32)23(21)27/h4-11,20,32H,12-18,28H2,1-3H3,(H,29,34)","O=C(C(N=C(C(N)(C)C)O)COCc1ccccc1)N1CCC2(CC1)CN(c1c2c(O)ccc1)S(=O)(=O)C","C27H36N4O6S1",1.688,0,544.235555642,545.242832094,567.224776722,562.2693812,543.22827919,603.249408558]
["BTM146802",null,null,"MNSSAATVYDYSBS-FTZQMZPQSA-N","InChI=1S/C39H29N9O13S3/c40-26-18-28(49)38(64(59,60)61)25-14-15-27(36(50)32(25)26)46-43-24-12-10-21(11-13-24)42-39(52)19-6-8-23(9-7-19)45-47-34-29(62(53,54)55)16-20-17-30(63(56,57)58)35(37(51)31(20)33(34)41)48-44-22-4-2-1-3-5-22/h1-18,27,35,49H,40-41H2,(H,42,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b46-43+,47-45+,48-44?","OS(=O)(=O)c1c(O)cc(c2c1C=CC(C2=O)/N=N/c1ccc(cc1)N=C(c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)C=C(C(C2=O)N=Nc1ccccc1)S(=O)(=O)O)O)N","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP2D6;CYP3A4",79032,"2,7-Naphthalenedisulfonic acid, 4-amino-3-[[4-[[[4-[(8-amino-1-hydroxy-5-sulfo-2-naphthalenyl)azo]phenyl]amino]carbonyl]phenyl]azo]-5-hydroxy-6-(phenylazo)-","54274-15-6","PAPRMLGZUWTATD-UHFFFAOYSA-N","MNSSAATVYDYSBS-FTZQMZPQSA-N","InChI=1S/C39H29N9O13S3/c40-26-18-28(49)38(64(59,60)61)25-14-15-27(36(50)32(25)26)46-43-24-12-10-21(11-13-24)42-39(52)19-6-8-23(9-7-19)45-47-34-29(62(53,54)55)16-20-17-30(63(56,57)58)35(37(51)31(20)33(34)41)48-44-22-4-2-1-3-5-22/h1-18,27,35,49H,40-41H2,(H,42,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b46-43+,47-45+,48-44?","OS(=O)(=O)c1c(O)cc(c2c1C=CC(C2=O)/N=N/c1ccc(cc1)N=C(c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)C=C(C(C2=O)N=Nc1ccccc1)S(=O)(=O)O)O)N","MNSSAATVYDYSBS-UHFFFAOYSA-N","InChI=1S/C39H29N9O13S3/c40-26-18-28(49)38(64(59,60)61)25-14-15-27(36(50)32(25)26)46-43-24-12-10-21(11-13-24)42-39(52)19-6-8-23(9-7-19)45-47-34-29(62(53,54)55)16-20-17-30(63(56,57)58)35(37(51)31(20)33(34)41)48-44-22-4-2-1-3-5-22/h1-18,27,35,49H,40-41H2,(H,42,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)","OS(=O)(=O)c1c(O)cc(c2c1C=CC(C2=O)N=Nc1ccc(cc1)N=C(c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)C=C(C(C2=O)N=Nc1ccccc1)S(=O)(=O)O)O)N","C39H29N9O13S3",4.203,0,927.104694268,928.11197072,950.093915348,945.138519826,926.097417816,986.118547184]
["BTM146827",null,null,"MNUFAFDKEDBEAN-UHFFFAOYSA-N","InChI=1S/C15H17NO3/c1-10(17)16-9-15(18)13-5-3-4-11-6-7-12(19-2)8-14(11)13/h3-8,15,18H,9H2,1-2H3,(H,16,17)","COc1ccc2c(c1)c(ccc2)C(CN=C(O)C)O","BTMR1077;BTMR0071","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",17882,"Agomelatine","138112-76-2","YJYPHIXNFHFHND-UHFFFAOYSA-N","MNUFAFDKEDBEAN-UHFFFAOYSA-N","InChI=1S/C15H17NO3/c1-10(17)16-9-15(18)13-5-3-4-11-6-7-12(19-2)8-14(11)13/h3-8,15,18H,9H2,1-2H3,(H,16,17)","COc1ccc2c(c1)c(ccc2)C(CN=C(O)C)O","MNUFAFDKEDBEAN-UHFFFAOYSA-N","InChI=1S/C15H17NO3/c1-10(17)16-9-15(18)13-5-3-4-11-6-7-12(19-2)8-14(11)13/h3-8,15,18H,9H2,1-2H3,(H,16,17)","COc1ccc2c(c1)c(ccc2)C(CN=C(O)C)O","C15H17N1O3",2.413,0,259.120843414,260.128119866,282.110064494,277.154668972,258.113566962,318.13469633]
["BTM147159",null,null,"MOMCWXBPLVXLMK-UHFFFAOYSA-N","InChI=1S/C13H12O8S2/c1-8-2-4-10(7-12(8)15)23(19,20)21-9-3-5-11(14)13(6-9)22(16,17)18/h2-7,14-15H,1H3,(H,16,17,18)","Oc1cc(ccc1C)S(=O)(=O)Oc1ccc(c(c1)S(=O)(=O)O)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9;CYP2C19;CYP3A4",84265,"Sultosilic acid","57775-26-5","SVXZTCUBEFUKRQ-UHFFFAOYSA-N","MOMCWXBPLVXLMK-UHFFFAOYSA-N","InChI=1S/C13H12O8S2/c1-8-2-4-10(7-12(8)15)23(19,20)21-9-3-5-11(14)13(6-9)22(16,17)18/h2-7,14-15H,1H3,(H,16,17,18)","Oc1cc(ccc1C)S(=O)(=O)Oc1ccc(c(c1)S(=O)(=O)O)O","MOMCWXBPLVXLMK-UHFFFAOYSA-N","InChI=1S/C13H12O8S2/c1-8-2-4-10(7-12(8)15)23(19,20)21-9-3-5-11(14)13(6-9)22(16,17)18/h2-7,14-15H,1H3,(H,16,17,18)","Oc1cc(ccc1C)S(=O)(=O)Oc1ccc(c(c1)S(=O)(=O)O)O","C13H12O8S2",1.445,0,359.997358804,361.004635256,382.986579884,378.031184362,358.990082352,419.01121172]
["BTM147490",null,null,"MPBQCXRWHMQORZ-UHFFFAOYSA-N","InChI=1S/C25H20N2O6/c26-23-19(33-15-6-3-13(4-7-15)12-27-9-1-2-20(27)30)11-18(29)21-22(23)24(31)16-8-5-14(28)10-17(16)25(21)32/h3-8,10-11,28-29H,1-2,9,12,26H2","Oc1ccc2c(c1)C(=O)c1c(C2=O)c(N)c(cc1O)Oc1ccc(cc1)CN1CCCC1=O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C19;CYP2D6;CYP3A4",43339,"9,10-Anthracenedione, 1-amino-4-hydroxy-2-[4-[(2-oxo-1-pyrrolidinyl)methyl]phenoxy]-","25177-16-6","NCHYZOPWMDHYNR-UHFFFAOYSA-N","MPBQCXRWHMQORZ-UHFFFAOYSA-N","InChI=1S/C25H20N2O6/c26-23-19(33-15-6-3-13(4-7-15)12-27-9-1-2-20(27)30)11-18(29)21-22(23)24(31)16-8-5-14(28)10-17(16)25(21)32/h3-8,10-11,28-29H,1-2,9,12,26H2","Oc1ccc2c(c1)C(=O)c1c(C2=O)c(N)c(cc1O)Oc1ccc(cc1)CN1CCCC1=O","MPBQCXRWHMQORZ-UHFFFAOYSA-N","InChI=1S/C25H20N2O6/c26-23-19(33-15-6-3-13(4-7-15)12-27-9-1-2-20(27)30)11-18(29)21-22(23)24(31)16-8-5-14(28)10-17(16)25(21)32/h3-8,10-11,28-29H,1-2,9,12,26H2","Oc1ccc2c(c1)C(=O)c1c(C2=O)c(N)c(cc1O)Oc1ccc(cc1)CN1CCCC1=O","C25H20N2O6",2.478,0,444.13213638,445.139412832,467.12135746,462.165961938,443.124859928,503.145989296]
["BTM147822",null,null,"MPSUGHOGRGHEIE-UHFFFAOYSA-N","InChI=1S/C33H36O2/c1-21-12-6-9-15-27(21)23(3)30-18-19-31(35)33(25(5)29-17-11-8-14-26(29)20-34)32(30)24(4)28-16-10-7-13-22(28)2/h6-19,23-25,34-35H,20H2,1-5H3","OCc1ccccc1C(c1c(O)ccc(c1C(c1ccccc1C)C)C(c1ccccc1C)C)C","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",123468,"Tris[1-(methylphenyl)ethyl]phenol","83804-01-7","UWDAPGQTJHDQRR-UHFFFAOYSA-N","MPSUGHOGRGHEIE-UHFFFAOYSA-N","InChI=1S/C33H36O2/c1-21-12-6-9-15-27(21)23(3)30-18-19-31(35)33(25(5)29-17-11-8-14-26(29)20-34)32(30)24(4)28-16-10-7-13-22(28)2/h6-19,23-25,34-35H,20H2,1-5H3","OCc1ccccc1C(c1c(O)ccc(c1C(c1ccccc1C)C)C(c1ccccc1C)C)C","MPSUGHOGRGHEIE-UHFFFAOYSA-N","InChI=1S/C33H36O2/c1-21-12-6-9-15-27(21)23(3)30-18-19-31(35)33(25(5)29-17-11-8-14-26(29)20-34)32(30)24(4)28-16-10-7-13-22(28)2/h6-19,23-25,34-35H,20H2,1-5H3","OCc1ccccc1C(c1c(O)ccc(c1C(c1ccccc1C)C)C(c1ccccc1C)C)C","C33H36O2",8.641,0,464.271530392,465.278806844,487.260751472,482.30535595,463.26425394,523.285383308]
["BTM148153",null,null,"MQJNOZWLVIWPOF-UHFFFAOYSA-N","InChI=1S/C18H14N2O7S/c1-9-4-12(8-14(17(9)22)18(23)24)19-20-15-6-10-2-3-13(28(25,26)27)5-11(10)7-16(15)21/h2-8,12,21H,1H3,(H,23,24)(H,25,26,27)","CC1=CC(N=Nc2cc3ccc(cc3cc2O)S(=O)(=O)O)C=C(C1=O)C(=O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP3A4",124412,"Disodium 3-methyl-5-[(6-sulphonato-2-naphthyl)azo]salicylate","84100-01-6","JYYSSDYLGXUOJO-UHFFFAOYSA-N","MQJNOZWLVIWPOF-UHFFFAOYSA-N","InChI=1S/C18H14N2O7S/c1-9-4-12(8-14(17(9)22)18(23)24)19-20-15-6-10-2-3-13(28(25,26)27)5-11(10)7-16(15)21/h2-8,12,21H,1H3,(H,23,24)(H,25,26,27)","CC1=CC(N=Nc2cc3ccc(cc3cc2O)S(=O)(=O)O)C=C(C1=O)C(=O)O","MQJNOZWLVIWPOF-UHFFFAOYSA-N","InChI=1S/C18H14N2O7S/c1-9-4-12(8-14(17(9)22)18(23)24)19-20-15-6-10-2-3-13(28(25,26)27)5-11(10)7-16(15)21/h2-8,12,21H,1H3,(H,23,24)(H,25,26,27)","CC1=CC(N=Nc2cc3ccc(cc3cc2O)S(=O)(=O)O)C=C(C1=O)C(=O)O","C18H14N2O7S1",2.31199999999999,0,402.052171538,403.05944799,425.041392618,420.085997096,401.044895086,461.066024453999]
["BTM148481",null,null,"MRCKBZGQLPWSPF-UHFFFAOYSA-N","InChI=1S/C20H36N2O6/c1-4-5-6-7-8-9-18-21(13-17-28-16-11-20(24)27-3)12-15-22(18,25)14-10-19(23)26-2/h12,15,18H,4-11,13-14,16-17H2,1-3H3","CCCCCCCC1N(CCOCCC(=O)OC)C=CN1(=O)CCC(=O)OC","BTMR1100","N-Oxidation of aliphatic tertiary amine","CYP3A4",105541,"Methyl 2-heptyl-2,3-dihydro-3-[2-(3-methoxy-3-oxopropoxy)ethyl]-1H-imidazole-1-propionate","68630-93-3","QRPOISBXIZMALK-UHFFFAOYSA-N","MRCKBZGQLPWSPF-UHFFFAOYSA-N","InChI=1S/C20H36N2O6/c1-4-5-6-7-8-9-18-21(13-17-28-16-11-20(24)27-3)12-15-22(18,25)14-10-19(23)26-2/h12,15,18H,4-11,13-14,16-17H2,1-3H3","CCCCCCCC1N(CCOCCC(=O)OC)C=CN1(=O)CCC(=O)OC","MRCKBZGQLPWSPF-UHFFFAOYSA-N","InChI=1S/C20H36N2O6/c1-4-5-6-7-8-9-18-21(13-17-28-16-11-20(24)27-3)12-15-22(18,25)14-10-19(23)26-2/h12,15,18H,4-11,13-14,16-17H2,1-3H3","CCCCCCCC1N(CCOCCC(=O)OC)C=CN1(=O)CCC(=O)OC","C20H36N2O6",2.90099999999999,0,400.257336892,401.264613344,423.246557972,418.29116245,399.25006044,459.271189808]
["BTM148812",null,null,"MRUIOAGCMHMXJN-UHFFFAOYSA-N","InChI=1S/C10H7ClF2N4O/c11-6-8(12)16-10(13)17-9(6)15-5-3-1-2-4(14)7(5)18/h1-3,18H,14H2,(H,15,16,17)","Fc1nc(F)c(c(=Nc2cccc(c2O)N)[nH]1)Cl","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",119577,"N-(5-chloro-2,6-difluoro-4-pyrimidinyl)benzene-1,3-diamine","79817-71-3","XLRVZZPXDZWHEP-UHFFFAOYSA-N","MRUIOAGCMHMXJN-UHFFFAOYSA-N","InChI=1S/C10H7ClF2N4O/c11-6-8(12)16-10(13)17-9(6)15-5-3-1-2-4(14)7(5)18/h1-3,18H,14H2,(H,15,16,17)","Fc1nc(F)c(c(=Nc2cccc(c2O)N)[nH]1)Cl","MRUIOAGCMHMXJN-UHFFFAOYSA-N","InChI=1S/C10H7ClF2N4O/c11-6-8(12)16-10(13)17-9(6)15-5-3-1-2-4(14)7(5)18/h1-3,18H,14H2,(H,15,16,17)","Fc1nc(F)c(c(=Nc2cccc(c2O)N)[nH]1)Cl","C10H7Cl1F2N4O1",2.40199999999999,0,272.027644994,273.034921446,295.016866074,290.061470552,271.020368542,331.04149791]
["BTM149139",null,null,"MSMQFRUZYJFYKY-UHFFFAOYSA-N","InChI=1S/C14H18N2O6/c1-7-10(9(3)18)8(2)13(16(21)22)11(12(7)15(19)20)14(4,5)6-17/h17H,6H2,1-5H3","OCC(c1c(N(=O)=O)c(C)c(c(c1N(=O)=O)C)C(=O)C)(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",121073,"Musk ketone","81-14-1","WXCMHFPAUCOJIG-UHFFFAOYSA-N","MSMQFRUZYJFYKY-UHFFFAOYSA-N","InChI=1S/C14H18N2O6/c1-7-10(9(3)18)8(2)13(16(21)22)11(12(7)15(19)20)14(4,5)6-17/h17H,6H2,1-5H3","OCC(c1c([N+](=O)[O-])c(C)c(c(c1[N+](=O)[O-])C)C(=O)C)(C)C","MSMQFRUZYJFYKY-UHFFFAOYSA-N","InChI=1S/C14H18N2O6/c1-7-10(9(3)18)8(2)13(16(21)22)11(12(7)15(19)20)14(4,5)6-17/h17H,6H2,1-5H3","OCC(c1c([N+](=O)[O-])c(C)c(c(c1[N+](=O)[O-])C)C(=O)C)(C)C","C14H18N2O6",1.976,0,310.116486316,311.123762768,333.105707396,328.150311874,309.109209864,369.130339232]
["BTM149472",null,null,"MTEOQACAFYVNLS-UHFFFAOYSA-N","InChI=1S/C20H32O2/c1-13(2)15-10-14-6-7-17-19(3,12-21)8-5-9-20(17,4)18(14)16(22)11-15/h10,13,16-17,21-22H,5-9,11-12H2,1-4H3","OCC1(C)CCCC2(C1CCC1=C2C(O)CC(=C1)C(C)C)C","BTMR1068;BTMR0071","Hydroxylation of alicyclic secondary carbon;Allylic hydroxylation","CYP2C19",36619,"[1R-(1a,4aß,10aa)]-1,2,3,4,4a,5,6,9,10,10a-decahydro-7-isopropyl-1,4a-dimethylphenanthren-1-methanol","21414-53-9","PMRGRURZTGRVDP-UHFFFAOYSA-N","MTEOQACAFYVNLS-UHFFFAOYSA-N","InChI=1S/C20H32O2/c1-13(2)15-10-14-6-7-17-19(3,12-21)8-5-9-20(17,4)18(14)16(22)11-15/h10,13,16-17,21-22H,5-9,11-12H2,1-4H3","OCC1(C)CCCC2(C1CCC1=C2C(O)CC(=C1)C(C)C)C","MTEOQACAFYVNLS-UHFFFAOYSA-N","InChI=1S/C20H32O2/c1-13(2)15-10-14-6-7-17-19(3,12-21)8-5-9-20(17,4)18(14)16(22)11-15/h10,13,16-17,21-22H,5-9,11-12H2,1-4H3","OCC1(C)CCCC2(C1CCC1=C2C(O)CC(=C1)C(C)C)C","C20H32O2",3.64499999999999,0,304.240230264,305.247506716,327.229451344,322.274055822,303.232953812,363.25408318]
["BTM149802",null,null,"MTVOLWOPCBWNRJ-UHFFFAOYSA-N","InChI=1S/C27H32ClNO3/c1-4-29(5-2)16-17-32-24-13-9-22(10-14-24)27(31,19-21-7-11-23(28)12-8-21)25-15-6-20(3)18-26(25)30/h6-15,18,30-31H,4-5,16-17,19H2,1-3H3","CCN(CCOc1ccc(cc1)C(c1ccc(cc1O)C)(Cc1ccc(cc1)Cl)O)CC","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",118462,"Triparanol","78-41-1","SYHDSBBKRLVLFF-UHFFFAOYSA-N","MTVOLWOPCBWNRJ-UHFFFAOYSA-N","InChI=1S/C27H32ClNO3/c1-4-29(5-2)16-17-32-24-13-9-22(10-14-24)27(31,19-21-7-11-23(28)12-8-21)25-15-6-20(3)18-26(25)30/h6-15,18,30-31H,4-5,16-17,19H2,1-3H3","CCN(CCOc1ccc(cc1)C(c1ccc(cc1O)C)(Cc1ccc(cc1)Cl)O)CC","MTVOLWOPCBWNRJ-UHFFFAOYSA-N","InChI=1S/C27H32ClNO3/c1-4-29(5-2)16-17-32-24-13-9-22(10-14-24)27(31,19-21-7-11-23(28)12-8-21)25-15-6-20(3)18-26(25)30/h6-15,18,30-31H,4-5,16-17,19H2,1-3H3","CCN(CCOc1ccc(cc1)C(c1ccc(cc1O)C)(Cc1ccc(cc1)Cl)O)CC","C27H32Cl1N1O3",6.441,0,453.207071604,454.214348056,476.196292684,471.240897162,452.199795152,512.22092452]
["BTM150130",null,null,"MUNSQOUYVGARDT-UHFFFAOYSA-N","InChI=1S/C14H12F2N4O7S/c1-26-11(22)7-4-2-3-5-8(7)28(24,25)20-14(23)19-13-17-9(21)6-10(18-13)27-12(15)16/h2-6,12H,1H3,(H3,17,18,19,20,21,23)","COC(=O)c1ccccc1S(=O)(=O)NC(=Nc1nc(O)cc(n1)OC(F)F)O","BTMR0052","O-Dealkylation","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",129301,"Primisulfuron-methyl","86209-51-0","ZTYVMAQSHCZXLF-UHFFFAOYSA-N","MUNSQOUYVGARDT-UHFFFAOYSA-N","InChI=1S/C14H12F2N4O7S/c1-26-11(22)7-4-2-3-5-8(7)28(24,25)20-14(23)19-13-17-9(21)6-10(18-13)27-12(15)16/h2-6,12H,1H3,(H3,17,18,19,20,21,23)","COC(=O)c1ccccc1S(=O)(=O)NC(=Nc1nc(O)cc(n1)OC(F)F)O","MUNSQOUYVGARDT-UHFFFAOYSA-N","InChI=1S/C14H12F2N4O7S/c1-26-11(22)7-4-2-3-5-8(7)28(24,25)20-14(23)19-13-17-9(21)6-10(18-13)27-12(15)16/h2-6,12H,1H3,(H3,17,18,19,20,21,23)","COC(=O)c1ccccc1S(=O)(=O)NC(=Nc1nc(O)cc(n1)OC(F)F)O","C14H12F2N4O7S1",2.577,0,418.039475894,419.046752346,441.028696974,436.073301452,417.032199442,477.053328809999]
["BTM150460","2-[[3-methoxy-4-(phenylmethoxy)phenyl]methyl]oxirane",null,"MVFCOBKDHSBANQ-UHFFFAOYSA-N","InChI=1S/C17H18O3/c1-18-17-10-14(9-15-12-19-15)7-8-16(17)20-11-13-5-3-2-4-6-13/h2-8,10,15H,9,11-12H2,1H3","COc1cc(ccc1OCc1ccccc1)CC1CO1","BTMR0109","Epoxidation of alkene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",83737,"Benzyl eugenol","57371-42-3","NSCLRALYUOMPCL-UHFFFAOYSA-N","MVFCOBKDHSBANQ-UHFFFAOYSA-N","InChI=1S/C17H18O3/c1-18-17-10-14(9-15-12-19-15)7-8-16(17)20-11-13-5-3-2-4-6-13/h2-8,10,15H,9,11-12H2,1H3","COc1cc(ccc1OCc1ccccc1)CC1CO1","MVFCOBKDHSBANQ-UHFFFAOYSA-N","InChI=1S/C17H18O3/c1-18-17-10-14(9-15-12-19-15)7-8-16(17)20-11-13-5-3-2-4-6-13/h2-8,10,15H,9,11-12H2,1H3","COc1cc(ccc1OCc1ccccc1)CC1CO1","C17H18O3",2.987,0,270.125594436,271.132870888,293.114815516,288.159419994,269.118317984,329.139447352]
["BTM150791",null,null,"MVXITJDMESQTJT-UHFFFAOYSA-N","InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(25)19-20(24)22(23)26/h19,24H,2-18H2,1H3","CCCCCCCCCCCCCCCCCCN1C(=O)C=C(C1=O)O","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4",29209,"1-octadecyl-1H-pyrrole-2,5-dione","17450-30-5","HOLZCMFSCBLOLX-UHFFFAOYSA-N","QSCILMAEHOKNQF-UHFFFAOYSA-N","InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(25)19-20(24)22(23)26/h2-19H2,1H3","CCCCCCCCCCCCCCCCCCN1C(=O)CC(=O)C1=O","QSCILMAEHOKNQF-UHFFFAOYSA-N","InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(25)19-20(24)22(23)26/h2-19H2,1H3","CCCCCCCCCCCCCCCCCCN1C(=O)CC(=O)C1=O","C22H39N1O3",7.973,0,365.292994118,366.30027057,388.282215198,383.326819676,364.285717666,424.306847034]
["BTM150817",null,null,"MVYJUSBTQTUARG-UHFFFAOYSA-N","InChI=1S/C14H17NO3/c16-14-13(17-8-7-15-14)9-18-12-6-2-4-10-3-1-5-11(10)12/h1-4,6,13-16H,5,7-9H2","OC1NCCOC1COc1cccc2c1CC=C2","BTMR1070;BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2C9;CYP2D6;CYP3A4",89178,"indeloxazine","60929-23-9","MADRVGBADLFHMO-UHFFFAOYSA-N","MVYJUSBTQTUARG-UHFFFAOYSA-N","InChI=1S/C14H17NO3/c16-14-13(17-8-7-15-14)9-18-12-6-2-4-10-3-1-5-11(10)12/h1-4,6,13-16H,5,7-9H2","OC1NCCOC1COc1cccc2c1CC=C2","MVYJUSBTQTUARG-UHFFFAOYSA-N","InChI=1S/C14H17NO3/c16-14-13(17-8-7-15-14)9-18-12-6-2-4-10-3-1-5-11(10)12/h1-4,6,13-16H,5,7-9H2","OC1NCCOC1COc1cccc2c1CC=C2","C14H17N1O3",1.41,0,247.120843414,248.128119866,270.110064494,265.154668972,246.113566962,306.13469633]
["BTM151150",null,null,"MWPMWHFDGBUCAP-UHFFFAOYSA-N","InChI=1S/C20H23N3O3/c1-4-13-12-23(24)6-5-14-7-19(25-2)20(26-3)9-17(14)18(23)8-16(13)15(10-21)11-22/h7,9,13,18H,4-6,8,12H2,1-3H3","CCC1CN2(=O)CCc3c(C2CC1=C(C#N)C#N)cc(c(c3)OC)OC","BTMR1099;BTMR1100;BTMR1116","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine;Oxidation of nitrogen in strained ring system","CYP1A2;CYP2C19;CYP2D6;CYP3A4;CYP2C9",76366,"trans-(±)-(3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-ylidene)malononitrile","52927-74-9","QBYYWAACEVWMKS-UHFFFAOYSA-N","MWPMWHFDGBUCAP-UHFFFAOYSA-N","InChI=1S/C20H23N3O3/c1-4-13-12-23(24)6-5-14-7-19(25-2)20(26-3)9-17(14)18(23)8-16(13)15(10-21)11-22/h7,9,13,18H,4-6,8,12H2,1-3H3","CCC1CN2(=O)CCc3c(C2CC1=C(C#N)C#N)cc(c(c3)OC)OC","MWPMWHFDGBUCAP-UHFFFAOYSA-N","InChI=1S/C20H23N3O3/c1-4-13-12-23(24)6-5-14-7-19(25-2)20(26-3)9-17(14)18(23)8-16(13)15(10-21)11-22/h7,9,13,18H,4-6,8,12H2,1-3H3","CCC1CN2(=O)CCc3c(C2CC1=C(C#N)C#N)cc(c(c3)OC)OC","C20H23N3O3",0.217,0,353.173941626,354.181218078,376.163162706,371.207767184,352.166665174,412.187794541999]
["BTM151476",null,null,"MXFNFXBGHMSJET-UHFFFAOYSA-N","InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h3-4,11-13,16,21-22H,5-10H2,1-2H3","O=C1CCC2(C(=C1O)C=CC1C2CCC2(C1CCC2O)C)C","BTMR0400;BTMR1055","4-Hydroxylation of sterol;Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4",42595,"(17ß)-hydroxyandrosta-4,6-dien-3-one","2484-30-2","UMDCOKNNLDEKJB-UHFFFAOYSA-N","ABAYVITYGBWRJS-UHFFFAOYSA-N","InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h3-4,11-14,16,21H,5-10H2,1-2H3","O=C1CCC2(C(C1=O)C=CC1C2CCC2(C1CCC2O)C)C","ABAYVITYGBWRJS-UHFFFAOYSA-N","InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h3-4,11-14,16,21H,5-10H2,1-2H3","O=C1CCC2(C(C1=O)C=CC1C2CCC2(C1CCC2O)C)C","C19H26O3",2.95499999999999,0,302.188194692,303.195471144,325.177415772,320.22202025,301.18091824,361.202047608]
["BTM151810",null,null,"MXXOOWFGHSSGCQ-UHFFFAOYSA-N","InChI=1S/C17H26O3/c1-15(18)9-4-2-7-13-17(19)20-14-8-12-16-10-5-3-6-11-16/h3,5-6,10-11,15,18H,2,4,7-9,12-14H2,1H3","CC(CCCCCC(=O)OCCCc1ccccc1)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP3A4",102700,"3-Phenylpropyl octanoate","68141-25-3","OZLRQNRZFQXBQQ-UHFFFAOYSA-N","MXXOOWFGHSSGCQ-UHFFFAOYSA-N","InChI=1S/C17H26O3/c1-15(18)9-4-2-7-13-17(19)20-14-8-12-16-10-5-3-6-11-16/h3,5-6,10-11,15,18H,2,4,7-9,12-14H2,1H3","CC(CCCCCC(=O)OCCCc1ccccc1)O","MXXOOWFGHSSGCQ-UHFFFAOYSA-N","InChI=1S/C17H26O3/c1-15(18)9-4-2-7-13-17(19)20-14-8-12-16-10-5-3-6-11-16/h3,5-6,10-11,15,18H,2,4,7-9,12-14H2,1H3","CC(CCCCCC(=O)OCCCc1ccccc1)O","C17H26O3",3.691,0,278.188194692,279.195471144,301.177415772,296.22202025,277.18091824,337.202047608]
["BTM152142",null,null,"MYQCOIWRSIXEGE-UHFFFAOYSA-N","InChI=1S/C10H11ClN2O2/c11-10-7(2-1-3-8(10)14)13-5-4-12-9(15)6-13/h1-3,14H,4-6H2,(H,12,15)","OC1=NCCN(C1)c1cccc(c1Cl)O","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",143993,"4-(2-chlorophenyl)piperazin-2-one","NOCAS_891571","HVDCTJUZDVJGBK-UHFFFAOYSA-N","MYQCOIWRSIXEGE-UHFFFAOYSA-N","InChI=1S/C10H11ClN2O2/c11-10-7(2-1-3-8(10)14)13-5-4-12-9(15)6-13/h1-3,14H,4-6H2,(H,12,15)","OC1=NCCN(C1)c1cccc(c1Cl)O","MYQCOIWRSIXEGE-UHFFFAOYSA-N","InChI=1S/C10H11ClN2O2/c11-10-7(2-1-3-8(10)14)13-5-4-12-9(15)6-13/h1-3,14H,4-6H2,(H,12,15)","OC1=NCCN(C1)c1cccc(c1Cl)O","C10H11Cl1N2O2",1.947,0,226.050905322,227.058181774,249.040126402,244.08473088,225.04362887,285.064758237999]
["BTM152469",null,null,"MZHKMSIDXSDKMV-UHFFFAOYSA-N","InChI=1S/C10H8N2O/c11-6-5-8-3-1-2-4-9(8)10(13)7-12/h1-4,10,13H,5H2","N#CCc1ccccc1C(C#N)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP3A4",89870,"o-Phenylenediacetonitrile","613-73-0","FWPFXBANOKKNBR-UHFFFAOYSA-N","MZHKMSIDXSDKMV-UHFFFAOYSA-N","InChI=1S/C10H8N2O/c11-6-5-8-3-1-2-4-9(8)10(13)7-12/h1-4,10,13H,5H2","N#CCc1ccccc1C(C#N)O","MZHKMSIDXSDKMV-UHFFFAOYSA-N","InChI=1S/C10H8N2O/c11-6-5-8-3-1-2-4-9(8)10(13)7-12/h1-4,10,13H,5H2","N#CCc1ccccc1C(C#N)O","C10H8N2O1",0.107,0,172.063662896,173.070939348,195.052883976,190.097488454,171.056386444,231.077515812]
["BTM152802",null,null,"MZYPVIADWRYUJN-UHFFFAOYSA-N","InChI=1S/C22H23NO3/c1-4-23(5-2)17-10-9-16-11-12-22(26-21(16)14-17)15(3)13-18-19(24)7-6-8-20(18)25-22/h6-14,24H,4-5H2,1-3H3","CCN(c1ccc2c(c1)OC1(C=C2)Oc2cccc(c2C=C1C)O)CC","BTMR1032","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",74718,"N,N-diethyl-3'-methyl-2,2'-spirobi[2H-1-benzopyran]-7-amine","51988-34-2","WTUILHKBEDHSAX-UHFFFAOYSA-N","MZYPVIADWRYUJN-UHFFFAOYSA-N","InChI=1S/C22H23NO3/c1-4-23(5-2)17-10-9-16-11-12-22(26-21(16)14-17)15(3)13-18-19(24)7-6-8-20(18)25-22/h6-14,24H,4-5H2,1-3H3","CCN(c1ccc2c(c1)OC1(C=C2)Oc2cccc(c2C=C1C)O)CC","MZYPVIADWRYUJN-UHFFFAOYSA-N","InChI=1S/C22H23NO3/c1-4-23(5-2)17-10-9-16-11-12-22(26-21(16)14-17)15(3)13-18-19(24)7-6-8-20(18)25-22/h6-14,24H,4-5H2,1-3H3","CCN(c1ccc2c(c1)OC1(C=C2)Oc2cccc(c2C=C1C)O)CC","C22H23N1O3",4.837,0,349.167793606,350.175070058,372.157014686,367.201619164,348.160517154,408.181646522]
["BTM153130","5,14,16-trihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde",null,"NAQIOLFTZRJOKV-UHFFFAOYSA-N","InChI=1S/C30H44O10/c1-16-26(34)22(37-3)11-24(39-16)40-18-4-8-28(15-31)19-5-7-27(2)25(17-10-23(33)38-14-17)21(32)13-30(27,36)20(19)6-9-29(28,35)12-18/h10,15-16,18-22,24-26,32,34-36H,4-9,11-14H2,1-3H3","COC1CC(OC2CCC3(C(C2)(O)CCC2C3CCC3(C2(O)CC(C3C2=CC(=O)OC2)O)C)C=O)OC(C1O)C","BTMR0407","16-Hydroxylation of sterol","CYP3A4",72742,"Cymarin","508-77-0","XQCGNURMLWFQJR-UHFFFAOYSA-N","NAQIOLFTZRJOKV-UHFFFAOYSA-N","InChI=1S/C30H44O10/c1-16-26(34)22(37-3)11-24(39-16)40-18-4-8-28(15-31)19-5-7-27(2)25(17-10-23(33)38-14-17)21(32)13-30(27,36)20(19)6-9-29(28,35)12-18/h10,15-16,18-22,24-26,32,34-36H,4-9,11-14H2,1-3H3","COC1CC(OC2CCC3(C(C2)(O)CCC2C3CCC3(C2(O)CC(C3C2=CC(=O)OC2)O)C)C=O)OC(C1O)C","NAQIOLFTZRJOKV-UHFFFAOYSA-N","InChI=1S/C30H44O10/c1-16-26(34)22(37-3)11-24(39-16)40-18-4-8-28(15-31)19-5-7-27(2)25(17-10-23(33)38-14-17)21(32)13-30(27,36)20(19)6-9-29(28,35)12-18/h10,15-16,18-22,24-26,32,34-36H,4-9,11-14H2,1-3H3","COC1CC(OC2CCC3(C(C2)(O)CCC2C3CCC3(C2(O)CC(C3C2=CC(=O)OC2)O)C)C=O)OC(C1O)C","C30H44O10",0.802,0,564.293447608,565.30072406,587.282668688,582.327273166,563.286171156,623.307300524]
["BTM153463",null,null,"NBIGBXQMJYJMNU-UHFFFAOYSA-N","InChI=1S/C15H25N5O/c1-3-5-6-7-8-9-12(21)13-11(4-2)19-15-17-10-18-20(15)14(13)16/h10,12,21H,3-9,16H2,1-2H3","CCCCCCCC(c1c(CC)nc2n(c1N)ncn2)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2D6;CYP3A4",129488,"Ametoctradin","865318-97-4","GGKQIOFASHYUJZ-UHFFFAOYSA-N","NBIGBXQMJYJMNU-UHFFFAOYSA-N","InChI=1S/C15H25N5O/c1-3-5-6-7-8-9-12(21)13-11(4-2)19-15-17-10-18-20(15)14(13)16/h10,12,21H,3-9,16H2,1-2H3","CCCCCCCC(c1c(CC)nc2n(c1N)ncn2)O","NBIGBXQMJYJMNU-UHFFFAOYSA-N","InChI=1S/C15H25N5O/c1-3-5-6-7-8-9-12(21)13-11(4-2)19-15-17-10-18-20(15)14(13)16/h10,12,21H,3-9,16H2,1-2H3","CCCCCCCC(c1c(CC)nc2n(c1N)ncn2)O","C15H25N5O1",3.50799999999999,0,291.20591047,292.213186922,314.19513155,309.239736028,290.198634018,350.219763385999]
["BTM153796",null,null,"NCBPRVBCGBNQLE-UHFFFAOYSA-N","InChI=1S/C13H14ClNOS/c14-12-6-2-1-5-11(12)13(16)15-8-7-10-4-3-9-17-10/h1-6,9,13,15-16H,7-8H2","OC(c1ccccc1Cl)NCCc1cccs1","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",88670,"N-[(2-chlorophenyl)methyl]thiophene-2-ethylamine hydrochloride","60612-23-9","KEOKHDKWKYGPGO-UHFFFAOYSA-N","NCBPRVBCGBNQLE-UHFFFAOYSA-N","InChI=1S/C13H14ClNOS/c14-12-6-2-1-5-11(12)13(16)15-8-7-10-4-3-9-17-10/h1-6,9,13,15-16H,7-8H2","OC(c1ccccc1Cl)NCCc1cccs1","NCBPRVBCGBNQLE-UHFFFAOYSA-N","InChI=1S/C13H14ClNOS/c14-12-6-2-1-5-11(12)13(16)15-8-7-10-4-3-9-17-10/h1-6,9,13,15-16H,7-8H2","OC(c1ccccc1Cl)NCCc1cccs1","C13H14Cl1N1O1S1",2.617,0,267.048462518,268.05573897,290.037683598,285.082288076,266.041186066,326.062315433999]
["BTM154123",null,null,"NCVJUAYQEVSGJK-UHFFFAOYSA-N","InChI=1S/C27H39NO5/c1-23(2)22-19(30)18(29)20-26(31)10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)25(14,4)24(26,3)11-12-27(20,32-22)33-23/h14-17,21-22,28-29,31H,5-13H2,1-4H3","O=C1C(=C2C3(OC1C(C)(C)O3)CCC1(C2(O)CCC2C1(C)C1NC3C(C1C2)CCCC3)C)O","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4",94873,"Paspalinine","63722-91-8","BPTIXFRJAOKMRK-UHFFFAOYSA-N","KRATZXBFTWERCU-UHFFFAOYSA-N","InChI=1S/C27H39NO5/c1-23(2)22-19(30)18(29)20-26(31)10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)25(14,4)24(26,3)11-12-27(20,32-22)33-23/h14-17,20-22,28,31H,5-13H2,1-4H3","O=C1C(=O)C2C3(OC1C(C)(C)O3)CCC1(C2(O)CCC2C1(C)C1NC3C(C1C2)CCCC3)C","KRATZXBFTWERCU-UHFFFAOYSA-N","InChI=1S/C27H39NO5/c1-23(2)22-19(30)18(29)20-26(31)10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)25(14,4)24(26,3)11-12-27(20,32-22)33-23/h14-17,20-22,28,31H,5-13H2,1-4H3","O=C1C(=O)C2C3(OC1C(C)(C)O3)CCC1(C2(O)CCC2C1(C)C1NC3C(C1C2)CCCC3)C","C27H39N1O5",2.899,0,457.282823358,458.29009981,480.272044438,475.316648916,456.275546906,516.296676274]
["BTM154484",null,null,"NDNSVFNXKHTGTE-NKBPIGBRSA-N","InChI=1S/C50H75NO15/c1-11-26(2)44-28(4)17-18-49(66-44)23-36-20-35(65-49)16-15-33(24-52)45(27(3)13-12-14-34-25-59-47-43(54)29(5)19-37(48(55)62-36)50(34,47)56)63-41-22-39(58-10)46(31(7)61-41)64-40-21-38(57-9)42(30(6)60-40)51-32(8)53/h12-15,17-19,26-28,30-31,35-47,52,54,56H,11,16,20-25H2,1-10H3,(H,51,53)/b13-12+,33-15+,34-14+","CCC(C1OC2(C=CC1C)OC1C/C=C(\\CO)/C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)N=C(O)C)C(C)/C=C/C=C\\3/C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C","BTMR0071;BTMR0054","Allylic hydroxylation;Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",15595,"Eprinomectin","133305-88-1","ZKWQQXZUCOBISE-UHFFFAOYSA-N","NDNSVFNXKHTGTE-UHFFFAOYSA-N","InChI=1S/C50H75NO15/c1-11-26(2)44-28(4)17-18-49(66-44)23-36-20-35(65-49)16-15-33(24-52)45(27(3)13-12-14-34-25-59-47-43(54)29(5)19-37(48(55)62-36)50(34,47)56)63-41-22-39(58-10)46(31(7)61-41)64-40-21-38(57-9)42(30(6)60-40)51-32(8)53/h12-15,17-19,26-28,30-31,35-47,52,54,56H,11,16,20-25H2,1-10H3,(H,51,53)","CCC(C1OC2(C=CC1C)OC1CC=C(CO)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)N=C(O)C)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C","NDNSVFNXKHTGTE-UHFFFAOYSA-N","InChI=1S/C50H75NO15/c1-11-26(2)44-28(4)17-18-49(66-44)23-36-20-35(65-49)16-15-33(24-52)45(27(3)13-12-14-34-25-59-47-43(54)29(5)19-37(48(55)62-36)50(34,47)56)63-41-22-39(58-10)46(31(7)61-41)64-40-21-38(57-9)42(30(6)60-40)51-32(8)53/h12-15,17-19,26-28,30-31,35-47,52,54,56H,11,16,20-25H2,1-10H3,(H,51,53)","CCC(C1OC2(C=CC1C)OC1CC=C(CO)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)N=C(O)C)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C","C50H75N1O15",1.934,0,929.51367071,930.520947162,952.50289179,947.547496268,928.506394258,988.527523626]
["BTM154785",null,null,"NEDFUBSQBXBVRA-UHFFFAOYSA-N","InChI=1S/C12H11NO4/c13-12-9-3-2-8(14)5-7(9)1-4-10(12)17-6-11(15)16/h1-5,14H,6,13H2,(H,15,16)","OC(=O)COc1ccc2c(c1N)ccc(c2)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",127483,"((1-Amino-2-naphthyl)oxy)acetic acid","85237-53-2","YUDGWDNZKSVTHL-UHFFFAOYSA-N","NEDFUBSQBXBVRA-UHFFFAOYSA-N","InChI=1S/C12H11NO4/c13-12-9-3-2-8(14)5-7(9)1-4-10(12)17-6-11(15)16/h1-5,14H,6,13H2,(H,15,16)","OC(=O)COc1ccc2c(c1N)ccc(c2)O","NEDFUBSQBXBVRA-UHFFFAOYSA-N","InChI=1S/C12H11NO4/c13-12-9-3-2-8(14)5-7(9)1-4-10(12)17-6-11(15)16/h1-5,14H,6,13H2,(H,15,16)","OC(=O)COc1ccc2c(c1N)ccc(c2)O","C12H11N1O4",1.362,0,233.068807842,234.076084294,256.058028922,251.1026334,232.06153139,292.082660758]
["BTM154807","3-acetyl-8-hydroxychromen-2-one",null,"NEEQSYQIMADPQE-UHFFFAOYSA-N","InChI=1S/C11H8O4/c1-6(12)8-5-7-3-2-4-9(13)10(7)15-11(8)14/h2-5,13H,1H3","CC(=O)c1cc2cccc(c2oc1=O)O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",63496,"3-Acetylcoumarin","3949-36-8","CSPIFKKOBWYOEX-UHFFFAOYSA-N","NEEQSYQIMADPQE-UHFFFAOYSA-N","InChI=1S/C11H8O4/c1-6(12)8-5-7-3-2-4-9(13)10(7)15-11(8)14/h2-5,13H,1H3","CC(=O)c1cc2cccc(c2oc1=O)O","NEEQSYQIMADPQE-UHFFFAOYSA-N","InChI=1S/C11H8O4/c1-6(12)8-5-7-3-2-4-9(13)10(7)15-11(8)14/h2-5,13H,1H3","CC(=O)c1cc2cccc(c2oc1=O)O","C11H8O4",1.853,0,204.042258736,205.049535188,227.031479816,222.076084294,203.034982284,263.056111651999]
["BTM155140",null,null,"NEXCNLJOWCMKCA-UHFFFAOYSA-N","InChI=1S/C18H27NO3/c1-13(18(22)14-6-3-2-4-7-14)19-11-10-17(21)15-8-5-9-16(20)12-15/h2-4,6-7,13,15-16,18-20,22H,5,8-12H2,1H3","OC1CCCC(C1)C(=O)CCNC(C(c1ccccc1)O)C","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2C19;CYP2D6;CYP3A4",112668,"[R-(R*,S*)]-1-cyclohexyl-3-[(2-hydroxy-1-methyl-2-phenylethyl)amino]propan-1-one hydrochloride","72913-80-5","UEELVIXXTBPOCF-UHFFFAOYSA-N","NEXCNLJOWCMKCA-UHFFFAOYSA-N","InChI=1S/C18H27NO3/c1-13(18(22)14-6-3-2-4-7-14)19-11-10-17(21)15-8-5-9-16(20)12-15/h2-4,6-7,13,15-16,18-20,22H,5,8-12H2,1H3","OC1CCCC(C1)C(=O)CCNC(C(c1ccccc1)O)C","NEXCNLJOWCMKCA-UHFFFAOYSA-N","InChI=1S/C18H27NO3/c1-13(18(22)14-6-3-2-4-7-14)19-11-10-17(21)15-8-5-9-16(20)12-15/h2-4,6-7,13,15-16,18-20,22H,5,8-12H2,1H3","OC1CCCC(C1)C(=O)CCNC(C(c1ccccc1)O)C","C18H27N1O3",1.443,0,305.199093734,306.206370186,328.188314814,323.232919292,304.191817282,364.21294665]
["BTM155467",null,null,"NFODSBOFTKCVRQ-UHFFFAOYSA-N","InChI=1S/C13H12N2O6S/c14-8-3-4-10(12-11(8)21-12)22(19,20)15-6-1-2-7(13(17)18)9(16)5-6/h1-5,11-12,15-16H,14H2,(H,17,18)","NC1=CC=C(C2C1O2)S(=O)(=O)Nc1ccc(c(c1)O)C(=O)O","BTMR1028","Epoxidation of arene","CYP2C9;CYP2C19;CYP3A4",91571,"4-sulphanilamidosalicylic acid","6202-21-7","CDUAVAXMQCAYTC-UHFFFAOYSA-N","PEFJXCVIUWSLFA-UHFFFAOYSA-N","InChI=1S/C13H12N2O6S/c14-8-3-4-10(12-11(8)21-12)22(19,20)15-6-1-2-7(13(17)18)9(16)5-6/h1-2,4-5,11-12,14-16H,3H2,(H,17,18)","N=C1CC=C(C2C1O2)S(=O)(=O)Nc1ccc(c(c1)O)C(=O)O","PEFJXCVIUWSLFA-UHFFFAOYSA-N","InChI=1S/C13H12N2O6S/c14-8-3-4-10(12-11(8)21-12)22(19,20)15-6-1-2-7(13(17)18)9(16)5-6/h1-2,4-5,11-12,14-16H,3H2,(H,17,18)","N=C1CC=C(C2C1O2)S(=O)(=O)Nc1ccc(c(c1)O)C(=O)O","C13H12N2O6S1",0.233999999999999,0,324.041606854,325.048883306,347.030827934,342.075432412,323.034330402,383.055459769999]
["BTM155798","1-(3,4-difluoro-2-hydroxyphenyl)ethanone",null,"NGHOATHDUMGWQN-UHFFFAOYSA-N","InChI=1S/C8H6F2O2/c1-4(11)5-2-3-6(9)7(10)8(5)12/h2-3,12H,1H3","CC(=O)c1ccc(c(c1O)F)F","BTMR1045;BTMR1040;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C9;CYP3A4;CYP2B6;CYP2E1",60202,"1-(3,4-difluorophenyl)ethan-1-one","369-33-5","VWJSSJFLXRMYNV-UHFFFAOYSA-N","NGHOATHDUMGWQN-UHFFFAOYSA-N","InChI=1S/C8H6F2O2/c1-4(11)5-2-3-6(9)7(10)8(5)12/h2-3,12H,1H3","CC(=O)c1ccc(c(c1O)F)F","NGHOATHDUMGWQN-UHFFFAOYSA-N","InChI=1S/C8H6F2O2/c1-4(11)5-2-3-6(9)7(10)8(5)12/h2-3,12H,1H3","CC(=O)c1ccc(c(c1O)F)F","C8H6F2O2",2.24399999999999,0,172.033585832,173.040862284,195.022806912,190.06741139,171.02630938,231.047438748]
["BTM156128",null,null,"NGZYUGZYNCJQLJ-UHFFFAOYSA-N","InChI=1S/C40H63N3O5S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-40(45)48-30-25-33-23-28-42(29-24-33)26-17-27-43-36-31-34(44)19-21-38(36)49-39-22-20-35(32-37(39)43)50(46,47)41(2)3/h19-22,31-33,44H,4-18,23-30H2,1-3H3","CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CC1)CCCN1c2cc(O)ccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP2D6;CYP3A4",61050,"Pipothiazine palmitate","37517-26-3","KTOYYUONFQWSMW-UHFFFAOYSA-N","NGZYUGZYNCJQLJ-UHFFFAOYSA-N","InChI=1S/C40H63N3O5S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-40(45)48-30-25-33-23-28-42(29-24-33)26-17-27-43-36-31-34(44)19-21-38(36)49-39-22-20-35(32-37(39)43)50(46,47)41(2)3/h19-22,31-33,44H,4-18,23-30H2,1-3H3","CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CC1)CCCN1c2cc(O)ccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C","NGZYUGZYNCJQLJ-UHFFFAOYSA-N","InChI=1S/C40H63N3O5S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-40(45)48-30-25-33-23-28-42(29-24-33)26-17-27-43-36-31-34(44)19-21-38(36)49-39-22-20-35(32-37(39)43)50(46,47)41(2)3/h19-22,31-33,44H,4-18,23-30H2,1-3H3","CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CC1)CCCN1c2cc(O)ccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C","C40H63N3O5S2",11.76,0,729.420913606,730.428190058,752.410134686,747.454739164,728.413637154,788.434766521999]
["BTM156455","1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)butan-1-one","84254-92-2","NHSSSPKMGHYPKB-UHFFFAOYSA-N","InChI=1S/C13H19NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,14-16H,4H2,1-3H3","CCC(C(=O)c1ccc(c(c1)O)O)NC(C)C","BTMR0079","Oxidation of secondary alcohol to ketone","CYP2C19","44600;76485","(R,*)-(±)-4-[1-hydroxy-2-[(1-methylethyl)amino]butyl]pyrocatechol hydrochloride;Isoetharine","2576-92-3;530-08-5","HUYWAWARQUIQLE-UHFFFAOYSA-N","NHSSSPKMGHYPKB-UHFFFAOYSA-N","InChI=1S/C13H19NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,14-16H,4H2,1-3H3","CCC(C(=O)c1ccc(c(c1)O)O)NC(C)C","NHSSSPKMGHYPKB-UHFFFAOYSA-N","InChI=1S/C13H19NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,14-16H,4H2,1-3H3","CCC(C(=O)c1ccc(c(c1)O)O)NC(C)C","C13H19N1O3",2.30099999999999,0,237.136493478,238.14376993,260.125714558,255.170319036,236.129217026,296.150346394]
["BTM156786",null,null,"NIJFQZFKODEFOB-UHFFFAOYSA-N","InChI=1S/C22H38O4S/c1-3-5-7-9-11-13-19-22(23,18-12-10-8-6-4-2)20-14-16-21(17-15-20)27(24,25)26/h14-17,23H,3-13,18-19H2,1-2H3,(H,24,25,26)","CCCCCCCCC(c1ccc(cc1)S(=O)(=O)O)(CCCCCCC)O","BTMR1077;BTMR0071","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2C19",99899,"4-(1-heptylnonyl)benzenesulfonate","67267-95-2","PAQGVRLUHKTUDJ-UHFFFAOYSA-N","NIJFQZFKODEFOB-UHFFFAOYSA-N","InChI=1S/C22H38O4S/c1-3-5-7-9-11-13-19-22(23,18-12-10-8-6-4-2)20-14-16-21(17-15-20)27(24,25)26/h14-17,23H,3-13,18-19H2,1-2H3,(H,24,25,26)","CCCCCCCCC(c1ccc(cc1)S(=O)(=O)O)(CCCCCCC)O","NIJFQZFKODEFOB-UHFFFAOYSA-N","InChI=1S/C22H38O4S/c1-3-5-7-9-11-13-19-22(23,18-12-10-8-6-4-2)20-14-16-21(17-15-20)27(24,25)26/h14-17,23H,3-13,18-19H2,1-2H3,(H,24,25,26)","CCCCCCCCC(c1ccc(cc1)S(=O)(=O)O)(CCCCCCC)O","C22H38O4S1",7.41599999999999,0,398.249080426,399.256356878,421.238301506,416.282905984,397.241803974,457.262933342]
["BTM157114",null,null,"NJBRPIGMJKFXNS-UHFFFAOYSA-N","InChI=1S/C35H51N3O5S2/c1-4-5-6-7-8-9-10-11-16-35(40)43-26-22-28-19-23-37(24-20-28)34(39)21-25-38-30-14-12-13-15-32(30)44-33-18-17-29(27-31(33)38)45(41,42)36(2)3/h4,12-15,17-18,27-28,34,39H,1,5-11,16,19-26H2,2-3H3","C=CCCCCCCCCC(=O)OCCC1CCN(CC1)C(CCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C)O","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2D6",38035,"2-[1-[3-[2-[(dimethylamino)sulphonyl]-10H-phenothiazin-10-yl]propyl]-4-piperidyl]ethyl undec-10-enoate","22178-11-6","MFSGYRRYJFCADI-UHFFFAOYSA-N","NJBRPIGMJKFXNS-UHFFFAOYSA-N","InChI=1S/C35H51N3O5S2/c1-4-5-6-7-8-9-10-11-16-35(40)43-26-22-28-19-23-37(24-20-28)34(39)21-25-38-30-14-12-13-15-32(30)44-33-18-17-29(27-31(33)38)45(41,42)36(2)3/h4,12-15,17-18,27-28,34,39H,1,5-11,16,19-26H2,2-3H3","C=CCCCCCCCCC(=O)OCCC1CCN(CC1)C(CCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C)O","NJBRPIGMJKFXNS-UHFFFAOYSA-N","InChI=1S/C35H51N3O5S2/c1-4-5-6-7-8-9-10-11-16-35(40)43-26-22-28-19-23-37(24-20-28)34(39)21-25-38-30-14-12-13-15-32(30)44-33-18-17-29(27-31(33)38)45(41,42)36(2)3/h4,12-15,17-18,27-28,34,39H,1,5-11,16,19-26H2,2-3H3","C=CCCCCCCCCC(=O)OCCC1CCN(CC1)C(CCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C)O","C35H51N3O5S2",8.41999999999999,0,657.327013222,658.334289674,680.316234302,675.36083878,656.31973677,716.340866137999]
["BTM157447",null,null,"NJSNZJIJBBWXQQ-UHFFFAOYSA-N","InChI=1S/C16H11FN2O4S/c17-13-4-1-5-15(21)16(13)14-7-11(10-20)9-19(14)24(22,23)12-3-2-6-18-8-12/h1-10,21H","O=Cc1cc(n(c1)S(=O)(=O)c1cccnc1)c1c(O)cccc1F","BTMR1045;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2B6",130638,"5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde","881677-11-8","IXCSYEVJOAWXRH-UHFFFAOYSA-N","NJSNZJIJBBWXQQ-UHFFFAOYSA-N","InChI=1S/C16H11FN2O4S/c17-13-4-1-5-15(21)16(13)14-7-11(10-20)9-19(14)24(22,23)12-3-2-6-18-8-12/h1-10,21H","O=Cc1cc(n(c1)S(=O)(=O)c1cccnc1)c1c(O)cccc1F","NJSNZJIJBBWXQQ-UHFFFAOYSA-N","InChI=1S/C16H11FN2O4S/c17-13-4-1-5-15(21)16(13)14-7-11(10-20)9-19(14)24(22,23)12-3-2-6-18-8-12/h1-10,21H","O=Cc1cc(n(c1)S(=O)(=O)c1cccnc1)c1c(O)cccc1F","C16H11F1N2O4S1",2.23999999999999,0,346.042355782,347.049632234,369.031576862,364.07618134,345.03507933,405.056208698]
["BTM157779",null,null,"NKIHEPHNLBNRMO-UHFFFAOYSA-N","InChI=1S/C15H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(17)16(2)3/h15,17H,4-14H2,1-3H3","CCCCCCCCCCCCC(N(C)C)O","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2B6;CYP2D6",29017,"N,N-dimethyltridecylamine","17373-29-4","ADXNPXDFKKWVGE-UHFFFAOYSA-N","NKIHEPHNLBNRMO-UHFFFAOYSA-N","InChI=1S/C15H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(17)16(2)3/h15,17H,4-14H2,1-3H3","CCCCCCCCCCCCC(N(C)C)O","NKIHEPHNLBNRMO-UHFFFAOYSA-N","InChI=1S/C15H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(17)16(2)3/h15,17H,4-14H2,1-3H3","CCCCCCCCCCCCC(N(C)C)O","C15H33N1O1",5.99899999999999,0,243.256214686,244.263491138,266.245435766,261.290040244,242.248938234,302.270067602]
["BTM158107",null,null,"NKZZIFHBWLIQEC-UHFFFAOYSA-N","InChI=1S/C32H51N5O6/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27,42)30(40)31(43-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h17-27,33,41H,6-16H2,1-5H3,(H,34,38)","CCC(C1C(=O)N2CCCC2C2(N1(=O)C(=O)C(O2)(N=C(C1CN(C)C2C(C1)C1CCCC3C1C(C2)CN3)O)C(C)C)O)C","BTMR1116","Oxidation of nitrogen in strained ring system","CYP3A4",130841,"DCN 203-922","88660-47-3","SBFXHXZNBNFPHV-UHFFFAOYSA-N","NKZZIFHBWLIQEC-UHFFFAOYSA-N","InChI=1S/C32H51N5O6/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27,42)30(40)31(43-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h17-27,33,41H,6-16H2,1-5H3,(H,34,38)","CCC(C1C(=O)N2CCCC2C2(N1(=O)C(=O)C(O2)(N=C(C1CN(C)C2C(C1)C1CCCC3C1C(C2)CN3)O)C(C)C)O)C","NKZZIFHBWLIQEC-UHFFFAOYSA-N","InChI=1S/C32H51N5O6/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27,42)30(40)31(43-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h17-27,33,41H,6-16H2,1-5H3,(H,34,38)","CCC(C1C(=O)N2CCCC2C2(N1(=O)C(=O)C(O2)(N=C(C1CN(C)C2C(C1)C1CCCC3C1C(C2)CN3)O)C(C)C)O)C","C32H51N5O6",1.75799999999999,0,601.383934402,602.391210854,624.373155482,619.41775996,600.37665795,660.397787317999]
["BTM158438",null,null,"NLSBKHSXJZGUII-UHFFFAOYSA-N","InChI=1S/C11H17N3O4/c1-11(2,6-15)7-4-8(12-18-7)14-9(16)5-13(3)10(14)17/h4,9,15-16H,5-6H2,1-3H3","OCC(c1onc(c1)N1C(O)CN(C1=O)C)(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2D6;CYP3A4",118678,"2-Imidazolidinone, 3-[5-(1,1-dimethylethyl)-3-isoxazolyl]-4-hydroxy-1-methyl-","78327-32-9","SCFGLMLXZAQXGC-UHFFFAOYSA-N","NLSBKHSXJZGUII-UHFFFAOYSA-N","InChI=1S/C11H17N3O4/c1-11(2,6-15)7-4-8(12-18-7)14-9(16)5-13(3)10(14)17/h4,9,15-16H,5-6H2,1-3H3","OCC(c1onc(c1)N1C(O)CN(C1=O)C)(C)C","NLSBKHSXJZGUII-UHFFFAOYSA-N","InChI=1S/C11H17N3O4/c1-11(2,6-15)7-4-8(12-18-7)14-9(16)5-13(3)10(14)17/h4,9,15-16H,5-6H2,1-3H3","OCC(c1onc(c1)N1C(O)CN(C1=O)C)(C)C","C11H17N3O4",-0.647,0,255.121906054,256.129182506,278.111127134,273.155731612,254.114629602,314.13575897]
["BTM158768",null,null,"NMJZPUNNIXXTKL-BSRQYYOTSA-N","InChI=1S/C32H27ClN4O5/c1-41-27-15-13-21(33)18-25(27)35-32(40)24-16-19-8-6-7-11-23(19)29(30(24)38)37-36-26-17-20(12-14-28(26)42-2)31(39)34-22-9-4-3-5-10-22/h3-18,29-30,38H,1-2H3,(H,34,39)(H,35,40)/b37-36+","COc1ccc(cc1/N=N/C1C(O)C(=Cc2c1cccc2)C(=Nc1cc(Cl)ccc1OC)O)C(=Nc1ccccc1)O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",101751,"2-Naphthalenecarboxamide, N-(5-chloro-2-methoxyphenyl)-3-hydroxy-4-[[2-methoxy-5-[(phenylamino)carbonyl]phenyl]azo]-","67990-05-0","MVTGHVAJVADSTM-UHFFFAOYSA-N","NMJZPUNNIXXTKL-BSRQYYOTSA-N","InChI=1S/C32H27ClN4O5/c1-41-27-15-13-21(33)18-25(27)35-32(40)24-16-19-8-6-7-11-23(19)29(30(24)38)37-36-26-17-20(12-14-28(26)42-2)31(39)34-22-9-4-3-5-10-22/h3-18,29-30,38H,1-2H3,(H,34,39)(H,35,40)/b37-36+","COc1ccc(cc1/N=N/C1C(O)C(=Cc2c1cccc2)C(=Nc1cc(Cl)ccc1OC)O)C(=Nc1ccccc1)O","NMJZPUNNIXXTKL-UHFFFAOYSA-N","InChI=1S/C32H27ClN4O5/c1-41-27-15-13-21(33)18-25(27)35-32(40)24-16-19-8-6-7-11-23(19)29(30(24)38)37-36-26-17-20(12-14-28(26)42-2)31(39)34-22-9-4-3-5-10-22/h3-18,29-30,38H,1-2H3,(H,34,39)(H,35,40)","COc1ccc(cc1N=NC1C(O)C(=Cc2c1cccc2)C(=Nc1cc(Cl)ccc1OC)O)C(=Nc1ccccc1)O","C32H27Cl1N4O5",6.71899999999999,0,582.166997714,583.174274166,605.156218794,600.200823272,581.159721262,641.18085063]
["BTM158789",null,null,"NMKVLUGRERNACB-UHFFFAOYSA-N","InChI=1S/C11H12O3/c1-14-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-4,9,13H,5-6H2,1H3","COc1cccc2c1C(O)CCC2=O","BTMR0071","Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4",56181,"1(2H)-Naphthalenone, 3,4-dihydro-5-methoxy-","33892-75-0","BRCPWISABURVIH-UHFFFAOYSA-N","NMKVLUGRERNACB-UHFFFAOYSA-N","InChI=1S/C11H12O3/c1-14-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-4,9,13H,5-6H2,1H3","COc1cccc2c1C(O)CCC2=O","NMKVLUGRERNACB-UHFFFAOYSA-N","InChI=1S/C11H12O3/c1-14-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-4,9,13H,5-6H2,1H3","COc1cccc2c1C(O)CCC2=O","C11H12O3",1.08399999999999,0,192.078644244,193.085920696,215.067865324,210.112469802,191.071367792,251.09249716]
["BTM159119","2-hexoxyacetaldehyde","17597-96-5","NNBJGVGKBIFRHE-UHFFFAOYSA-N","InChI=1S/C8H16O2/c1-2-3-4-5-7-10-8-6-9/h6H,2-5,7-8H2,1H3","CCCCCCOCC=O","BTMR1145;BTMR1142","N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2A6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",142501,"N-ethyl-N-[2-(hexyloxy)ethyl]-4-[(5-nitrothiazol-2-yl)azo]aniline","97552-66-4","HESORDYNQVXDHT-UHFFFAOYSA-N","NNBJGVGKBIFRHE-UHFFFAOYSA-N","InChI=1S/C8H16O2/c1-2-3-4-5-7-10-8-6-9/h6H,2-5,7-8H2,1H3","CCCCCCOCC=O","NNBJGVGKBIFRHE-UHFFFAOYSA-N","InChI=1S/C8H16O2/c1-2-3-4-5-7-10-8-6-9/h6H,2-5,7-8H2,1H3","CCCCCCOCC=O","C8H16O2",2.304,0,144.115029752,145.122306204,167.104250832,162.14885531,143.1077533,203.128882667999]
["BTM159447",null,null,"NNSNNWJYBIJUFY-UHFFFAOYSA-N","InChI=1S/C16H24O/c1-12-10-11-14(7-5-6-13(2)17)16-9-4-3-8-15(12)16/h3-4,8-9,12-14,17H,5-7,10-11H2,1-2H3","CC(CCCC1CCC(c2c1cccc2)C)O","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP2E1;CYP3A4",90682,"1,2,3,4-tetrahydro-1-methyl-4-pentylnaphthalene","61761-57-7","FFEWGVFAPOXQDW-UHFFFAOYSA-N","NNSNNWJYBIJUFY-UHFFFAOYSA-N","InChI=1S/C16H24O/c1-12-10-11-14(7-5-6-13(2)17)16-9-4-3-8-15(12)16/h3-4,8-9,12-14,17H,5-7,10-11H2,1-2H3","CC(CCCC1CCC(c2c1cccc2)C)O","NNSNNWJYBIJUFY-UHFFFAOYSA-N","InChI=1S/C16H24O/c1-12-10-11-14(7-5-6-13(2)17)16-9-4-3-8-15(12)16/h3-4,8-9,12-14,17H,5-7,10-11H2,1-2H3","CC(CCCC1CCC(c2c1cccc2)C)O","C16H24O1",4.89399999999999,0,232.182715388,233.18999184,255.171936468,250.216540946,231.175438936,291.196568304]
["BTM159778",null,null,"NOJRFECPLLAWFT-UHFFFAOYSA-N","InChI=1S/C18H21NO3/c1-15(20)22-12-11-19(13-16-5-3-2-4-6-16)14-17-7-9-18(21)10-8-17/h2-10,21H,11-14H2,1H3","CC(=O)OCCN(Cc1ccccc1)Cc1ccc(cc1)O","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",33380,"Ethanol, 2-[bis(phenylmethyl)amino]-, acetate (ester)","19520-88-8","DLWLNSLEQLBPMD-UHFFFAOYSA-N","NOJRFECPLLAWFT-UHFFFAOYSA-N","InChI=1S/C18H21NO3/c1-15(20)22-12-11-19(13-16-5-3-2-4-6-16)14-17-7-9-18(21)10-8-17/h2-10,21H,11-14H2,1H3","CC(=O)OCCN(Cc1ccccc1)Cc1ccc(cc1)O","NOJRFECPLLAWFT-UHFFFAOYSA-N","InChI=1S/C18H21NO3/c1-15(20)22-12-11-19(13-16-5-3-2-4-6-16)14-17-7-9-18(21)10-8-17/h2-10,21H,11-14H2,1H3","CC(=O)OCCN(Cc1ccccc1)Cc1ccc(cc1)O","C18H21N1O3",3.108,0,299.152143542,300.159419994,322.141364622,317.1859691,298.14486709,358.165996457999]
["BTM160111",null,null,"NPCIJEREJMXWST-NFAUJPPVSA-N","InChI=1S/C43H36N4O5/c1-3-50-37-24-29(14-19-32(37)44-46-41-31-13-9-8-10-26(31)16-21-34(41)48)39(27-11-6-5-7-12-27)30-15-20-33(38(25-30)51-4-2)45-47-42-35(49)22-17-28-18-23-36-43(52-36)40(28)42/h5-25,36,39,43,48-49H,3-4H2,1-2H3/b46-44+,47-45+","CCOc1cc(ccc1/N=N/c1c(O)ccc2c1C1OC1C=C2)C(c1ccc(c(c1)OCC)/N=N/c1c(O)ccc2c1cccc2)c1ccccc1","BTMR1027","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",112686,"2-Naphthalenol, 1,1'-[(phenylmethylene)bis[(2-ethoxy-4,1-phenylene)azo]]bis-","72927-71-0","UREMJLRMOYIAQO-UHFFFAOYSA-N","NPCIJEREJMXWST-NFAUJPPVSA-N","InChI=1S/C43H36N4O5/c1-3-50-37-24-29(14-19-32(37)44-46-41-31-13-9-8-10-26(31)16-21-34(41)48)39(27-11-6-5-7-12-27)30-15-20-33(38(25-30)51-4-2)45-47-42-35(49)22-17-28-18-23-36-43(52-36)40(28)42/h5-25,36,39,43,48-49H,3-4H2,1-2H3/b46-44+,47-45+","CCOc1cc(ccc1/N=N/c1c(O)ccc2c1C1OC1C=C2)C(c1ccc(c(c1)OCC)/N=N/c1c(O)ccc2c1cccc2)c1ccccc1","NPCIJEREJMXWST-UHFFFAOYSA-N","InChI=1S/C43H36N4O5/c1-3-50-37-24-29(14-19-32(37)44-46-41-31-13-9-8-10-26(31)16-21-34(41)48)39(27-11-6-5-7-12-27)30-15-20-33(38(25-30)51-4-2)45-47-42-35(49)22-17-28-18-23-36-43(52-36)40(28)42/h5-25,36,39,43,48-49H,3-4H2,1-2H3","CCOc1cc(ccc1N=Nc1c(O)ccc2c1C1OC1C=C2)C(c1ccc(c(c1)OCC)N=Nc1c(O)ccc2c1cccc2)c1ccccc1","C43H36N4O5",11.0149999999999,0,688.268570292,689.275846744,711.257791372,706.30239585,687.26129384,747.282423208]
["BTM160438",null,null,"NPTZZFAQZGGIOT-UHFFFAOYSA-N","InChI=1S/C15H25N3O4S2/c1-12(2)16-10-11-18(13(3)4)24(21,22)15-8-6-14(7-9-15)17-23(5,19)20/h6-9,13,16-17H,1,10-11H2,2-5H3","CC(=C)NCCN(S(=O)(=O)c1ccc(cc1)NS(=O)(=O)C)C(C)C","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",10398,"risotilide","120688-08-6","GLIRXHQYWRYQDV-UHFFFAOYSA-N","JYQTYRIJUPGORR-UHFFFAOYSA-N","InChI=1S/C15H25N3O4S2/c1-12(2)16-10-11-18(13(3)4)24(21,22)15-8-6-14(7-9-15)17-23(5,19)20/h6-9,13,17H,10-11H2,1-5H3","CC(=NCCN(S(=O)(=O)c1ccc(cc1)NS(=O)(=O)C)C(C)C)C","JYQTYRIJUPGORR-UHFFFAOYSA-N","InChI=1S/C15H25N3O4S2/c1-12(2)16-10-11-18(13(3)4)24(21,22)15-8-6-14(7-9-15)17-23(5,19)20/h6-9,13,17H,10-11H2,1-5H3","CC(=NCCN(S(=O)(=O)c1ccc(cc1)NS(=O)(=O)C)C(C)C)C","C15H25N3O4S2",1.416,0,375.12864777,376.135924222,398.11786885,393.162473328,374.121371318,434.142500685999]
["BTM160770",null,null,"NQMCIGWULBHRIB-UHFFFAOYSA-N","InChI=1S/C17H31N5O2/c1-21-9-12-7-11(8-17(24,10-21)22(12)2)18-16(23)15-13-5-3-4-6-14(13)19-20-15/h11-15,19-20,24H,3-10H2,1-2H3,(H,18,23)","CN1CC2CC(CC(C1)(N2C)O)N=C(C1NNC2C1CCCC2)O","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2D6",19305,"INDISETRON","141549-75-9","MHNNVDILNTUWNS-UHFFFAOYSA-N","NQMCIGWULBHRIB-UHFFFAOYSA-N","InChI=1S/C17H31N5O2/c1-21-9-12-7-11(8-17(24,10-21)22(12)2)18-16(23)15-13-5-3-4-6-14(13)19-20-15/h11-15,19-20,24H,3-10H2,1-2H3,(H,18,23)","CN1CC2CC(CC(C1)(N2C)O)N=C(C1NNC2C1CCCC2)O","NQMCIGWULBHRIB-UHFFFAOYSA-N","InChI=1S/C17H31N5O2/c1-21-9-12-7-11(8-17(24,10-21)22(12)2)18-16(23)15-13-5-3-4-6-14(13)19-20-15/h11-15,19-20,24H,3-10H2,1-2H3,(H,18,23)","CN1CC2CC(CC(C1)(N2C)O)N=C(C1NNC2C1CCCC2)O","C17H31N5O2",1.457,0,337.247775282,338.255051734,360.236996362,355.28160084,336.24049883,396.261628198]
["BTM161099",null,null,"NREAJOINRFSHRH-UHFFFAOYSA-N","InChI=1S/C14H14N2O7/c17-10-6-7-11(18)16(10)23-12(19)8-15-14(21)22-13(20)9-4-2-1-3-5-9/h1-5,13,20H,6-8H2,(H,15,21)","OC(c1ccccc1)OC(=NCC(=O)ON1C(=O)CCC1=O)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C9;CYP2D6;CYP3A4",49599,"Succinimido (((benzyloxy)carbonyl)amino)acetate","2899-60-7","WSCWXNZWFZXKEH-UHFFFAOYSA-N","NREAJOINRFSHRH-UHFFFAOYSA-N","InChI=1S/C14H14N2O7/c17-10-6-7-11(18)16(10)23-12(19)8-15-14(21)22-13(20)9-4-2-1-3-5-9/h1-5,13,20H,6-8H2,(H,15,21)","OC(c1ccccc1)OC(=NCC(=O)ON1C(=O)CCC1=O)O","NREAJOINRFSHRH-UHFFFAOYSA-N","InChI=1S/C14H14N2O7/c17-10-6-7-11(18)16(10)23-12(19)8-15-14(21)22-13(20)9-4-2-1-3-5-9/h1-5,13,20H,6-8H2,(H,15,21)","OC(c1ccccc1)OC(=NCC(=O)ON1C(=O)CCC1=O)O","C14H14N2O7",-0.393,0,322.080100808,323.08737726,345.069321888,340.113926366,321.072824356,381.093953724]
["BTM161432",null,null,"NRVJNDWOGFDAMR-OQLLNIDSSA-N","InChI=1S/C18H23NO/c1-14(2)5-4-6-15(3)9-11-19-12-10-16-13-17(20)7-8-18(16)19/h5,7-10,12-13,20H,4,6,11H2,1-3H3/b15-9+","C/C(=C\\Cn1ccc2c1ccc(c2)O)/CCC=C(C)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",100983,"(E)-1-(3,7-dimethylocta-2,6-dienyl)-1H-indole","67845-48-1","BRAYSEBRLMYPDQ-UHFFFAOYSA-N","NRVJNDWOGFDAMR-OQLLNIDSSA-N","InChI=1S/C18H23NO/c1-14(2)5-4-6-15(3)9-11-19-12-10-16-13-17(20)7-8-18(16)19/h5,7-10,12-13,20H,4,6,11H2,1-3H3/b15-9+","C/C(=C\\Cn1ccc2c1ccc(c2)O)/CCC=C(C)C","NRVJNDWOGFDAMR-UHFFFAOYSA-N","InChI=1S/C18H23NO/c1-14(2)5-4-6-15(3)9-11-19-12-10-16-13-17(20)7-8-18(16)19/h5,7-10,12-13,20H,4,6,11H2,1-3H3","CC(=CCn1ccc2c1ccc(c2)O)CCC=C(C)C","C18H23N1O1",5.096,0,269.177964366,270.185240818,292.167185446,287.211789924,268.170687914,328.191817282]
["BTM161763",null,null,"NSMOVBCPIPGTPW-UHFFFAOYSA-N","InChI=1S/C20H29ClO5/c1-4-17(22)15(18(23)5-2)10-8-6-7-9-11-26-20-16(21)12-14(25-3)13-19(20)24/h12-13,15,24H,4-11H2,1-3H3","CCC(=O)C(C(=O)CC)CCCCCCOc1c(O)cc(cc1Cl)OC","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2B6;CYP2C9;CYP2C19;CYP3A4",82081,"Arildone","56219-57-9","DIXRMZGIJNJUGL-UHFFFAOYSA-N","NSMOVBCPIPGTPW-UHFFFAOYSA-N","InChI=1S/C20H29ClO5/c1-4-17(22)15(18(23)5-2)10-8-6-7-9-11-26-20-16(21)12-14(25-3)13-19(20)24/h12-13,15,24H,4-11H2,1-3H3","CCC(=O)C(C(=O)CC)CCCCCCOc1c(O)cc(cc1Cl)OC","NSMOVBCPIPGTPW-UHFFFAOYSA-N","InChI=1S/C20H29ClO5/c1-4-17(22)15(18(23)5-2)10-8-6-7-9-11-26-20-16(21)12-14(25-3)13-19(20)24/h12-13,15,24H,4-11H2,1-3H3","CCC(=O)C(C(=O)CC)CCCCCCOc1c(O)cc(cc1Cl)OC","C20H29Cl1O5",4.33,0,384.170351738,385.17762819,407.159572818,402.204177296,383.163075286,443.184204654]
["BTM162092",null,null,"NTFDRCXIMAQQHE-UHFFFAOYSA-N","InChI=1S/C10H19N3O/c1-6-5-9-11-7-3-2-4-8(14)10(7)13(9)12-6/h6-12,14H,2-5H2,1H3","CC1CC2N(N1)C1C(N2)CCCC1O","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2D6",38873,"2-methyl-4H-pyrazolo[1,5-a]benzimidazole","22501-82-2","IHDHUWAQXNEVPO-UHFFFAOYSA-N","NTFDRCXIMAQQHE-UHFFFAOYSA-N","InChI=1S/C10H19N3O/c1-6-5-9-11-7-3-2-4-8(14)10(7)13(9)12-6/h6-12,14H,2-5H2,1H3","CC1CC2N(N1)C1C(N2)CCCC1O","NTFDRCXIMAQQHE-UHFFFAOYSA-N","InChI=1S/C10H19N3O/c1-6-5-9-11-7-3-2-4-8(14)10(7)13(9)12-6/h6-12,14H,2-5H2,1H3","CC1CC2N(N1)C1C(N2)CCCC1O","C10H19N3O1",0.27,0,197.152812258,198.16008871,220.142033338,215.186637816,196.145535806,256.166665173999]
["BTM162422",null,null,"NTXQBMQMEIAIKB-OYTCWBLNSA-N","InChI=1S/C33H28N8O7S/c1-18-16-28(39-36-24-11-13-26(14-12-24)49(46,47)48)29(34)31(30(18)41-45)40-37-23-9-5-21(6-10-23)20-3-7-22(8-4-20)35-38-25-15-19(2)32(42)27(17-25)33(43)44/h3-17,25,41,45H,34H2,1-2H3,(H,43,44)(H,46,47,48)/b38-35?,39-36+,40-37+","ONc1c(C)cc(c(c1/N=N/c1ccc(cc1)c1ccc(cc1)N=NC1C=C(C)C(=O)C(=C1)C(=O)O)N)/N=N/c1ccc(cc1)S(=O)(=O)O","BTMR0042;BTMR1103","N-Hydroxylation of primary arylamine;N-Hydroxylation of aniline to hydroxylamine","CYP2C9;CYP3A4",94584,"disodium 5-[[4-[[2,6-diamino-3-methyl-5-[(4-sulphonatophenyl)azo]phenyl]azo][1,1-biphenyl]-4-yl]azo]-3-methylsalicylate","6360-54-9","GAYRWKKDFXJVPG-UHFFFAOYSA-N","NTXQBMQMEIAIKB-OYTCWBLNSA-N","InChI=1S/C33H28N8O7S/c1-18-16-28(39-36-24-11-13-26(14-12-24)49(46,47)48)29(34)31(30(18)41-45)40-37-23-9-5-21(6-10-23)20-3-7-22(8-4-20)35-38-25-15-19(2)32(42)27(17-25)33(43)44/h3-17,25,41,45H,34H2,1-2H3,(H,43,44)(H,46,47,48)/b38-35?,39-36+,40-37+","ONc1c(C)cc(c(c1/N=N/c1ccc(cc1)c1ccc(cc1)N=NC1C=C(C)C(=O)C(=C1)C(=O)O)N)/N=N/c1ccc(cc1)S(=O)(=O)O","NTXQBMQMEIAIKB-UHFFFAOYSA-N","InChI=1S/C33H28N8O7S/c1-18-16-28(39-36-24-11-13-26(14-12-24)49(46,47)48)29(34)31(30(18)41-45)40-37-23-9-5-21(6-10-23)20-3-7-22(8-4-20)35-38-25-15-19(2)32(42)27(17-25)33(43)44/h3-17,25,41,45H,34H2,1-2H3,(H,43,44)(H,46,47,48)","ONc1c(C)cc(c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=NC1C=C(C)C(=O)C(=C1)C(=O)O)N)N=Nc1ccc(cc1)S(=O)(=O)O","C33H28N8O7S1",6.35099999999999,0,680.180166046,681.187442498,703.169387126,698.213991604,679.172889594,739.194018962]
["BTM162755",null,null,"NUNKWAHWBNMHEM-UHFFFAOYSA-N","InChI=1S/C25H9NO6/c1-26-22(27)11-5-2-9-8-3-6-12-15-13(25(30)32-24(12)29)7-4-10(14(8)15)18-16(9)17(11)19(23(26)28)21-20(18)31-21/h2-7H,1H3","O=C1OC(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(c3c2o3)c(=O)n(c1=O)C","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",109380,"[Name confidential or not available]","70654-96-5","CKXUJYSENMCNSX-UHFFFAOYSA-N","NUNKWAHWBNMHEM-UHFFFAOYSA-N","InChI=1S/C25H9NO6/c1-26-22(27)11-5-2-9-8-3-6-12-15-13(25(30)32-24(12)29)7-4-10(14(8)15)18-16(9)17(11)19(23(26)28)21-20(18)31-21/h2-7H,1H3","O=C1OC(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(c3c2o3)c(=O)n(c1=O)C","NUNKWAHWBNMHEM-UHFFFAOYSA-N","InChI=1S/C25H9NO6/c1-26-22(27)11-5-2-9-8-3-6-12-15-13(25(30)32-24(12)29)7-4-10(14(8)15)18-16(9)17(11)19(23(26)28)21-20(18)31-21/h2-7H,1H3","O=C1OC(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(c3c2o3)c(=O)n(c1=O)C","C25H9N1O6",5.5,0,419.042987018,420.05026347,442.032208098,437.076812576,418.035710566,478.056839934]
["BTM162776",null,null,"NUOUSFWVBKACBT-UHFFFAOYSA-N","InChI=1S/C43H45N5O6/c1-2-3-4-5-6-7-8-9-10-12-16-29-21-24-32(25-22-29)44-39(50)31-23-26-35-36(28-31)42(53)47(41(35)52)34-20-15-17-30(27-34)40(51)45-38-37(49)43(54)48(46-38)33-18-13-11-14-19-33/h11,13-15,17-28,37,49H,2-10,12,16H2,1H3,(H,44,50)(H,45,46,51)","CCCCCCCCCCCCc1ccc(cc1)NC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1cccc(c1)C(=O)N=C1NN(C(=O)C1O)c1ccccc1","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP2C8;CYP3A4",125655,"2-(3-(((4,5-Dihydro-5-oxo-1-phenyl-1H-pyrazol-3-yl)amino)carbonyl)phenyl)-N-(4-dodecylphenyl)-2,3-dihydro-1,3-dioxo-1H-isoindole-5-carboxamide","84696-86-6","XYMOENWBCCTIEO-UHFFFAOYSA-N","NUOUSFWVBKACBT-UHFFFAOYSA-N","InChI=1S/C43H45N5O6/c1-2-3-4-5-6-7-8-9-10-12-16-29-21-24-32(25-22-29)44-39(50)31-23-26-35-36(28-31)42(53)47(41(35)52)34-20-15-17-30(27-34)40(51)45-38-37(49)43(54)48(46-38)33-18-13-11-14-19-33/h11,13-15,17-28,37,49H,2-10,12,16H2,1H3,(H,44,50)(H,45,46,51)","CCCCCCCCCCCCc1ccc(cc1)NC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1cccc(c1)C(=O)N=C1NN(C(=O)C1O)c1ccccc1","NUOUSFWVBKACBT-UHFFFAOYSA-N","InChI=1S/C43H45N5O6/c1-2-3-4-5-6-7-8-9-10-12-16-29-21-24-32(25-22-29)44-39(50)31-23-26-35-36(28-31)42(53)47(41(35)52)34-20-15-17-30(27-34)40(51)45-38-37(49)43(54)48(46-38)33-18-13-11-14-19-33/h11,13-15,17-28,37,49H,2-10,12,16H2,1H3,(H,44,50)(H,45,46,51)","CCCCCCCCCCCCc1ccc(cc1)NC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1cccc(c1)C(=O)N=C1NN(C(=O)C1O)c1ccccc1","C43H45N5O6",11.5229999999999,0,727.33698421,728.344260662,750.32620529,745.370809768,726.329707758,786.350837126]
["BTM163108",null,null,"NVGRILXLFHMSAV-UHFFFAOYSA-N","InChI=1S/C19H36N2O/c1-13-9-10-16(20-15(3)19(7,8)12-22)11-17(13)21-14(2)18(4,5)6/h13,16-17,22H,9-12H2,1-8H3","OCC(C(=NC1CCC(C(C1)N=C(C(C)(C)C)C)C)C)(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP2D6;CYP3A4",136564,"4-methyl-N,N'-bis(1,2,2-trimethylpropylidene)cyclohexane-1,3-diamine","93859-06-4","KKAPTDXXXZADDX-UHFFFAOYSA-N","NVGRILXLFHMSAV-UHFFFAOYSA-N","InChI=1S/C19H36N2O/c1-13-9-10-16(20-15(3)19(7,8)12-22)11-17(13)21-14(2)18(4,5)6/h13,16-17,22H,9-12H2,1-8H3","OCC(C(=NC1CCC(C(C1)N=C(C(C)(C)C)C)C)C)(C)C","NVGRILXLFHMSAV-UHFFFAOYSA-N","InChI=1S/C19H36N2O/c1-13-9-10-16(20-15(3)19(7,8)12-22)11-17(13)21-14(2)18(4,5)6/h13,16-17,22H,9-12H2,1-8H3","OCC(C(=NC1CCC(C(C1)N=C(C(C)(C)C)C)C)C)(C)C","C19H36N2O1",2.663,0,308.282763792,309.290040244,331.271984872,326.31658935,307.27548734,367.296616708]
["BTM163436",null,null,"NVYOPIRVHSUDFW-UHFFFAOYSA-N","InChI=1S/C19H21ClN4O6/c1-19(2,30-11-5-6-12(20)13(25)9-11)17(27)29-8-7-24-10-21-15-14(24)16(26)23(4)18(28)22(15)3/h5-6,9-10,25H,7-8H2,1-4H3","Clc1ccc(cc1O)OC(C(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C)(C)C","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",79454,"etofyllinclofibrate","54504-70-0","KYAKGJDISSNVPZ-UHFFFAOYSA-N","NVYOPIRVHSUDFW-UHFFFAOYSA-N","InChI=1S/C19H21ClN4O6/c1-19(2,30-11-5-6-12(20)13(25)9-11)17(27)29-8-7-24-10-21-15-14(24)16(26)23(4)18(28)22(15)3/h5-6,9-10,25H,7-8H2,1-4H3","Clc1ccc(cc1O)OC(C(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C)(C)C","NVYOPIRVHSUDFW-UHFFFAOYSA-N","InChI=1S/C19H21ClN4O6/c1-19(2,30-11-5-6-12(20)13(25)9-11)17(27)29-8-7-24-10-21-15-14(24)16(26)23(4)18(28)22(15)3/h5-6,9-10,25H,7-8H2,1-4H3","Clc1ccc(cc1O)OC(C(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C)(C)C","C19H21Cl1N4O6",3.834,0,436.114962142,437.122238594,459.104183222,454.1487877,435.10768569,495.128815058]
["BTM163772",null,null,"NWQAXSWCSHLTPN-UHFFFAOYSA-N","InChI=1S/C15H18N2O/c1-2-17-14-8-5-12(15(18)10-14)9-11-3-6-13(16)7-4-11/h3-8,10,17-18H,2,9,16H2,1H3","CCNc1ccc(c(c1)O)Cc1ccc(cc1)N","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",74650,"4-(4-Aminobenzyl)-N-ethylaniline","51947-46-7","DBQGVUZTTWCNDT-UHFFFAOYSA-N","NWQAXSWCSHLTPN-UHFFFAOYSA-N","InChI=1S/C15H18N2O/c1-2-17-14-8-5-12(15(18)10-14)9-11-3-6-13(16)7-4-11/h3-8,10,17-18H,2,9,16H2,1H3","CCNc1ccc(c(c1)O)Cc1ccc(cc1)N","NWQAXSWCSHLTPN-UHFFFAOYSA-N","InChI=1S/C15H18N2O/c1-2-17-14-8-5-12(15(18)10-14)9-11-3-6-13(16)7-4-11/h3-8,10,17-18H,2,9,16H2,1H3","CCNc1ccc(c(c1)O)Cc1ccc(cc1)N","C15H18N2O1",2.623,0,242.141913216,243.149189668,265.131134296,260.175738774,241.134636764,301.155766132]
["BTM164104","2-[(2,4,6-tribromophenoxy)methyl]oxirane","5296-40-2","NXJGWHGJPITYOJ-UHFFFAOYSA-N","InChI=1S/C9H7Br3O2/c10-5-1-7(11)9(8(12)2-5)14-4-6-3-13-6/h1-2,6H,3-4H2","Brc1cc(Br)cc(c1OCC1OC1)Br","BTMR0109","Epoxidation of alkene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",54724,"1,3,5-Tribromo-2-(prop-2-en-1-yloxy)benzene","3278-89-5","RZLLIOPGUFOWOD-UHFFFAOYSA-N","NXJGWHGJPITYOJ-UHFFFAOYSA-N","InChI=1S/C9H7Br3O2/c10-5-1-7(11)9(8(12)2-5)14-4-6-3-13-6/h1-2,6H,3-4H2","Brc1cc(Br)cc(c1OCC1OC1)Br","NXJGWHGJPITYOJ-UHFFFAOYSA-N","InChI=1S/C9H7Br3O2/c10-5-1-7(11)9(8(12)2-5)14-4-6-3-13-6/h1-2,6H,3-4H2","Brc1cc(Br)cc(c1OCC1OC1)Br","C9H7Br3O2",3.968,0,383.799618164,384.806894616,406.788839244,401.833443722,382.792341712,442.81347108]
["BTM164432",null,null,"NYAKTKLSPRDSRR-UHFFFAOYSA-N","InChI=1S/C12H10N2O3/c15-8-6-9(16)11-12(17-11)10(8)14-13-7-4-2-1-3-5-7/h1-5,10-12H,6H2","O=C1CC(=O)C2C(C1N=Nc1ccccc1)O2","BTMR0110","Epoxidation of alkene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",35234,"CI 11920","2051-85-6","HOQIIZVZHUZUDG-UHFFFAOYSA-N","NYAKTKLSPRDSRR-UHFFFAOYSA-N","InChI=1S/C12H10N2O3/c15-8-6-9(16)11-12(17-11)10(8)14-13-7-4-2-1-3-5-7/h1-5,10-12H,6H2","O=C1CC(=O)C2C(C1N=Nc1ccccc1)O2","NYAKTKLSPRDSRR-UHFFFAOYSA-N","InChI=1S/C12H10N2O3/c15-8-6-9(16)11-12(17-11)10(8)14-13-7-4-2-1-3-5-7/h1-5,10-12H,6H2","O=C1CC(=O)C2C(C1N=Nc1ccccc1)O2","C12H10N2O3",0.588,0,230.0691422,231.076418652,253.05836328,248.102967758,229.061865748,289.082995116]
["BTM164668",null,null,"NYNHQCAMXPHSDX-UHFFFAOYSA-N","InChI=1S/C5H6O2S/c6-3-4-5(8)1-2-7-4/h1-2,6,8H,3H2","OCc1occc1S","BTMR1058","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring","CYP1A2;CYP2E1",48956,"2-Methyl-3-furanthiol","28588-74-1","RUYNUXHHUVUINQ-UHFFFAOYSA-N","NYNHQCAMXPHSDX-UHFFFAOYSA-N","InChI=1S/C5H6O2S/c6-3-4-5(8)1-2-7-4/h1-2,6,8H,3H2","OCc1occc1S","NYNHQCAMXPHSDX-UHFFFAOYSA-N","InChI=1S/C5H6O2S/c6-3-4-5(8)1-2-7-4/h1-2,6,8H,3H2","OCc1occc1S","C5H6O2S1",0.240999999999999,0,130.008850162,131.016126614,152.998071242,148.04267572,129.00157371,189.022703077999]
["BTM165096",null,null,"NZKFECDSBHQDCQ-UHFFFAOYSA-N","InChI=1S/C9H13N/c1-7-4-8(2)6-9(5-7)10-3/h4-6,10H,1-3H3","CNc1cc(C)cc(c1)C","BTMR1145;BTMR1142;BTMR1285","N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine;N-Demethylation of aryldimethylamine","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2E1",70938,"Benzenamine, N,N,3,5-tetramethyl-","4913-13-7","NBFRQCOZERNGEX-UHFFFAOYSA-N","NZKFECDSBHQDCQ-UHFFFAOYSA-N","InChI=1S/C9H13N/c1-7-4-8(2)6-9(5-7)10-3/h4-6,10H,1-3H3","CNc1cc(C)cc(c1)C","NZKFECDSBHQDCQ-UHFFFAOYSA-N","InChI=1S/C9H13N/c1-7-4-8(2)6-9(5-7)10-3/h4-6,10H,1-3H3","CNc1cc(C)cc(c1)C","C9H13N1",2.542,0,135.104799426,136.112075878,158.094020506,153.138624984,134.097522974,194.118652342]
["BTM165424",null,null,"OABMPKNQQRJJMG-UHFFFAOYSA-N","InChI=1S/C16H16O3/c17-16(13-9-4-10-14-15(13)19-14)18-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10,14-15H,5,8,11H2","O=C(C1=CC=CC2C1O2)OCCCc1ccccc1","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",87878,"3-Phenylpropyl benzoate","60045-26-3","ONPVMQLRVWKFFL-UHFFFAOYSA-N","OABMPKNQQRJJMG-UHFFFAOYSA-N","InChI=1S/C16H16O3/c17-16(13-9-4-10-14-15(13)19-14)18-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10,14-15H,5,8,11H2","O=C(C1=CC=CC2C1O2)OCCCc1ccccc1","OABMPKNQQRJJMG-UHFFFAOYSA-N","InChI=1S/C16H16O3/c17-16(13-9-4-10-14-15(13)19-14)18-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10,14-15H,5,8,11H2","O=C(C1=CC=CC2C1O2)OCCCc1ccccc1","C16H16O3",2.465,0,256.109944372,257.117220824,279.099165452,274.14376993,255.10266792,315.123797288]
["BTM165754",null,null,"OASKTPVBTIFUQG-UHFFFAOYSA-N","InChI=1S/C27H30N4O3S2/c1-18(32)10-14-30-24(29-12-6-7-13-29)21(19(2)22(17-28)25(30)33)16-23-26(34)31(27(35)36-23)15-11-20-8-4-3-5-9-20/h3-5,8-9,16,18,32H,6-7,10-15H2,1-2H3","N#Cc1c(C)c(C=C2SC(=S)N(C2=O)CCc2ccccc2)c(n(c1=O)CCC(O)C)N1CCCC1","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",109343,"5-methyl 3-phenylpropyl 5-carboxylato-a-cyano-1,3,3-trimethylindoline-?2,?-crotonate","7064-71-3","PZOPZKGPDHNODG-UHFFFAOYSA-N","OASKTPVBTIFUQG-UHFFFAOYSA-N","InChI=1S/C27H30N4O3S2/c1-18(32)10-14-30-24(29-12-6-7-13-29)21(19(2)22(17-28)25(30)33)16-23-26(34)31(27(35)36-23)15-11-20-8-4-3-5-9-20/h3-5,8-9,16,18,32H,6-7,10-15H2,1-2H3","N#Cc1c(C)c(C=C2SC(=S)N(C2=O)CCc2ccccc2)c(n(c1=O)CCC(O)C)N1CCCC1","OASKTPVBTIFUQG-UHFFFAOYSA-N","InChI=1S/C27H30N4O3S2/c1-18(32)10-14-30-24(29-12-6-7-13-29)21(19(2)22(17-28)25(30)33)16-23-26(34)31(27(35)36-23)15-11-20-8-4-3-5-9-20/h3-5,8-9,16,18,32H,6-7,10-15H2,1-2H3","N#Cc1c(C)c(C=C2SC(=S)N(C2=O)CCc2ccccc2)c(n(c1=O)CCC(O)C)N1CCCC1","C27H30N4O3S2",4.995,0,522.17593232,523.183208772,545.1651534,540.209757878,521.168655868,581.189785235999]
["BTM166083",null,null,"OBJKSNVNBDJKFV-UHFFFAOYSA-N","InChI=1S/C21H33N3O6S/c1-20(2,3)19(28)30-13-29-18(27)15-21(4,11-25)31-17-14(16(26)24(15)17)22-12-23-9-7-5-6-8-10-23/h12,14-15,17,25H,5-11,13H2,1-4H3","OCC1(C)SC2N(C1C(=O)OCOC(=O)C(C)(C)C)C(=O)C2N=CN1CCCCCC1","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4","54876;54877","Pivmecillinam","32886-97-8","NPGNOVNWUSPMDP-UHFFFAOYSA-N","OBJKSNVNBDJKFV-UHFFFAOYSA-N","InChI=1S/C21H33N3O6S/c1-20(2,3)19(28)30-13-29-18(27)15-21(4,11-25)31-17-14(16(26)24(15)17)22-12-23-9-7-5-6-8-10-23/h12,14-15,17,25H,5-11,13H2,1-4H3","OCC1(C)SC2N(C1C(=O)OCOC(=O)C(C)(C)C)C(=O)C2N=CN1CCCCCC1","OBJKSNVNBDJKFV-UHFFFAOYSA-N","InChI=1S/C21H33N3O6S/c1-20(2,3)19(28)30-13-29-18(27)15-21(4,11-25)31-17-14(16(26)24(15)17)22-12-23-9-7-5-6-8-10-23/h12,14-15,17,25H,5-11,13H2,1-4H3","OCC1(C)SC2N(C1C(=O)OCOC(=O)C(C)(C)C)C(=O)C2N=CN1CCCCCC1","C21H33N3O6S1",1.53899999999999,0,455.209006536,456.216282988,478.198227616,473.242832094,454.201730084,514.222859452]
["BTM166420",null,null,"OCAWUOWOKKBDJB-UHFFFAOYSA-N","InChI=1S/C16H17Cl2NO2/c1-3-19(4-2)15-14(10-9-13(18)16(15)20)21-12-7-5-11(17)6-8-12/h5-10,20H,3-4H2,1-2H3","CCN(c1c(ccc(c1O)Cl)Oc1ccc(cc1)Cl)CC","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",140298,"5-Chloro-2-(4-chlorophenoxy)-N,N-diethylaniline","94248-93-8","NHKAINUQCSTXKV-UHFFFAOYSA-N","OCAWUOWOKKBDJB-UHFFFAOYSA-N","InChI=1S/C16H17Cl2NO2/c1-3-19(4-2)15-14(10-9-13(18)16(15)20)21-12-7-5-11(17)6-8-12/h5-10,20H,3-4H2,1-2H3","CCN(c1c(ccc(c1O)Cl)Oc1ccc(cc1)Cl)CC","OCAWUOWOKKBDJB-UHFFFAOYSA-N","InChI=1S/C16H17Cl2NO2/c1-3-19(4-2)15-14(10-9-13(18)16(15)20)21-12-7-5-11(17)6-8-12/h5-10,20H,3-4H2,1-2H3","CCN(c1c(ccc(c1O)Cl)Oc1ccc(cc1)Cl)CC","C16H17Cl2N1O2",5.396,0,325.063634214,326.070910666,348.052855294,343.097459772,324.056357762,384.07748713]
["BTM166752",null,null,"OCSHDOKZXZVLKE-UHFFFAOYSA-N","InChI=1S/C13H22NO2/c1-2-14(8-10-15,9-11-16)12-13-6-4-3-5-7-13/h3-7,15-16H,2,8-12H2,1H3/q+1","OCC[N+](Cc1ccccc1)(CCO)CC","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",33334,"Benzyldiethyl(2-hydroxyethyl)ammonium chloride","19493-25-5","MMKZWJXLFOYJGN-UHFFFAOYSA-N","OCSHDOKZXZVLKE-UHFFFAOYSA-N","InChI=1S/C13H22NO2/c1-2-14(8-10-15,9-11-16)12-13-6-4-3-5-7-13/h3-7,15-16H,2,8-12H2,1H3/q+1","OCC[N+](Cc1ccccc1)(CCO)CC","OCSHDOKZXZVLKE-UHFFFAOYSA-N","InChI=1S/C13H22NO2/c1-2-14(8-10-15,9-11-16)12-13-6-4-3-5-7-13/h3-7,15-16H,2,8-12H2,1H3/q+1","OCC[N+](Cc1ccccc1)(CCO)CC","C13H22N1O2",0.587,1,224.165053954,225.172330406,247.154275034,242.198879512,223.157777502,283.17890687]
["BTM166773",null,null,"OCTJDWWLABGNJC-UHFFFAOYSA-N","InChI=1S/C11H26NO3PS/c1-7-15-16(6,14)17-8-11(13)12(9(2)3)10(4)5/h9-11,13H,7-8H2,1-6H3","CCOP(=O)(SCC(N(C(C)C)C(C)C)O)C","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2B6;CYP2C19;CYP2D6",72719,"VX","50782-69-9","JJIUCEJQJXNMHV-UHFFFAOYSA-N","OCTJDWWLABGNJC-UHFFFAOYSA-N","InChI=1S/C11H26NO3PS/c1-7-15-16(6,14)17-8-11(13)12(9(2)3)10(4)5/h9-11,13H,7-8H2,1-6H3","CCOP(=O)(SCC(N(C(C)C)C(C)C)O)C","OCTJDWWLABGNJC-UHFFFAOYSA-N","InChI=1S/C11H26NO3PS/c1-7-15-16(6,14)17-8-11(13)12(9(2)3)10(4)5/h9-11,13H,7-8H2,1-6H3","CCOP(=O)(SCC(N(C(C)C)C(C)C)O)C","C11H26N1O3P1S1",1.959,0,283.137100922,284.144377374,306.126322002,301.17092648,282.12982447,342.150953837999]
["BTM167107",null,null,"ODLZGZHAOWOPAU-UHFFFAOYSA-N","InChI=1S/C10H8O3/c11-6-3-1-5-2-4-7-10(13-7)8(5)9(6)12/h1-4,7,10-12H","Oc1ccc2c(c1O)C1OC1C=C2","BTMR1027","Epoxidation of arene","CYP1A2;CYP2C19;CYP2E1;CYP3A4",83765,"Naphthalene-1,2-diol","574-00-5","NXPPAOGUKPJVDI-UHFFFAOYSA-N","ODLZGZHAOWOPAU-UHFFFAOYSA-N","InChI=1S/C10H8O3/c11-6-3-1-5-2-4-7-10(13-7)8(5)9(6)12/h1-4,7,10-12H","Oc1ccc2c(c1O)C1OC1C=C2","ODLZGZHAOWOPAU-UHFFFAOYSA-N","InChI=1S/C10H8O3/c11-6-3-1-5-2-4-7-10(13-7)8(5)9(6)12/h1-4,7,10-12H","Oc1ccc2c(c1O)C1OC1C=C2","C10H8O3",1.365,0,176.047344116,177.054620568,199.036565196,194.081169674,175.040067664,235.061197032]
["BTM167436",null,null,"OEEUYRUSMIXIBE-YBFXNURJSA-N","InChI=1S/C18H23NO3/c1-17(2)15-14(22-15)9-10-18(17,3)11-19-13-8-6-5-7-12(13)16(20)21-4/h5-8,11,14-15H,9-10H2,1-4H3/b19-11+","COC(=O)c1ccccc1/N=C/C1(C)CCC2C(C1(C)C)O2","BTMR0110","Epoxidation of alkene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",140252,"Methyl 2-[[(trimethyl-3-cyclohexen-1-yl)methylene]amino]benzoate","94248-34-7","ZEIURLXALIRALL-UHFFFAOYSA-N","OEEUYRUSMIXIBE-YBFXNURJSA-N","InChI=1S/C18H23NO3/c1-17(2)15-14(22-15)9-10-18(17,3)11-19-13-8-6-5-7-12(13)16(20)21-4/h5-8,11,14-15H,9-10H2,1-4H3/b19-11+","COC(=O)c1ccccc1/N=C/C1(C)CCC2C(C1(C)C)O2","OEEUYRUSMIXIBE-UHFFFAOYSA-N","InChI=1S/C18H23NO3/c1-17(2)15-14(22-15)9-10-18(17,3)11-19-13-8-6-5-7-12(13)16(20)21-4/h5-8,11,14-15H,9-10H2,1-4H3","COC(=O)c1ccccc1N=CC1(C)CCC2C(C1(C)C)O2","C18H23N1O3",3.059,0,301.167793606,302.175070058,324.157014686,319.201619164,300.160517154,360.181646522]
["BTM167766","4-hydroxy-N'-(4-nitrosophenyl)benzohydrazide",null,"OEWPATHDDHCIQQ-UHFFFAOYSA-N","InChI=1S/C13H11N3O3/c17-12-7-1-9(2-8-12)13(18)15-14-10-3-5-11(16-19)6-4-10/h1-8,14,17H,(H,15,18)","O=Nc1ccc(cc1)NNC(=O)c1ccc(cc1)O","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP3A4;CYP2B6;CYP2C19;CYP2E1",71150,"Benquinox","495-73-8","ORLIFVYIUIQGOA-UHFFFAOYSA-N","OEWPATHDDHCIQQ-UHFFFAOYSA-N","InChI=1S/C13H11N3O3/c17-12-7-1-9(2-8-12)13(18)15-14-10-3-5-11(16-19)6-4-10/h1-8,14,17H,(H,15,18)","O=Nc1ccc(cc1)NNC(=O)c1ccc(cc1)O","OEWPATHDDHCIQQ-UHFFFAOYSA-N","InChI=1S/C13H11N3O3/c17-12-7-1-9(2-8-12)13(18)15-14-10-3-5-11(16-19)6-4-10/h1-8,14,17H,(H,15,18)","O=Nc1ccc(cc1)NNC(=O)c1ccc(cc1)O","C13H11N3O3",2.503,0,257.080041242,258.087317694,280.069262322,275.1138668,256.07276479,316.093894157999]
["BTM168099",null,null,"OFNOYJUJQWHBDS-UHFFFAOYSA-N","InChI=1S/C14H14O4/c1-8(14(16)17)10-5-9-3-4-11(18-2)7-12(9)13(15)6-10/h3-8,15H,1-2H3,(H,16,17)","COc1ccc2c(c1)c(O)cc(c2)C(C(=O)O)C","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19","51143;38084;38085","Sodium (+)-6-methoxy-2-naphthylpropionate;NaproxenPROXEN","30033-41-1;22204-53-1","CMWTZPSULFXXJA-UHFFFAOYSA-N","OFNOYJUJQWHBDS-UHFFFAOYSA-N","InChI=1S/C14H14O4/c1-8(14(16)17)10-5-9-3-4-11(18-2)7-12(9)13(15)6-10/h3-8,15H,1-2H3,(H,16,17)","COc1ccc2c(c1)c(O)cc(c2)C(C(=O)O)C","OFNOYJUJQWHBDS-UHFFFAOYSA-N","InChI=1S/C14H14O4/c1-8(14(16)17)10-5-9-3-4-11(18-2)7-12(9)13(15)6-10/h3-8,15H,1-2H3,(H,16,17)","COc1ccc2c(c1)c(O)cc(c2)C(C(=O)O)C","C14H14O4",2.438,0,246.089208928,247.09648538,269.078430008,264.123034486,245.081932476,305.103061843999]
["BTM168426",null,null,"OGENRMPIVFOXMN-UHFFFAOYSA-N","InChI=1S/C10H19NO3/c1-10(13,9(12)14-2)8-11-6-4-3-5-7-11/h13H,3-8H2,1-2H3","COC(=O)C(CN1CCCCC1)(O)C","BTMR1075;BTMR1054","Hydroxylation of penultimate aliphatic tertiary carbon;alpha-Hydroxylation of carbonyl group","CYP3A4",42917,"Methyl a-methylpiperidine-1-propionate hydrochloride","25027-52-5","UBJHJGYIZOTJCT-UHFFFAOYSA-N","OGENRMPIVFOXMN-UHFFFAOYSA-N","InChI=1S/C10H19NO3/c1-10(13,9(12)14-2)8-11-6-4-3-5-7-11/h13H,3-8H2,1-2H3","COC(=O)C(CN1CCCCC1)(O)C","OGENRMPIVFOXMN-UHFFFAOYSA-N","InChI=1S/C10H19NO3/c1-10(13,9(12)14-2)8-11-6-4-3-5-7-11/h13H,3-8H2,1-2H3","COC(=O)C(CN1CCCCC1)(O)C","C10H19N1O3",0.133999999999999,0,201.136493478,202.14376993,224.125714558,219.170319036,200.129217026,260.150346394]
["BTM168757",null,null,"OGWBGDFNKUABAY-UHFFFAOYSA-N","InChI=1S/C18H29N3O6S/c1-5-21-9-7-8-11(21)10-20-18(23)12-14(22)17(28(24,25)6-2)13(19)16(27-4)15(12)26-3/h11,22H,5-10,19H2,1-4H3,(H,20,23)","CCN1CCCC1CN=C(c1c(OC)c(OC)c(c(c1O)S(=O)(=O)CC)N)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",9117,"Amisulpride-met 18 -399","1185241-40-0","DBKDZRDLSJJHTJ-UHFFFAOYSA-N","OGWBGDFNKUABAY-UHFFFAOYSA-N","InChI=1S/C18H29N3O6S/c1-5-21-9-7-8-11(21)10-20-18(23)12-14(22)17(28(24,25)6-2)13(19)16(27-4)15(12)26-3/h11,22H,5-10,19H2,1-4H3,(H,20,23)","CCN1CCCC1CN=C(c1c(OC)c(OC)c(c(c1O)S(=O)(=O)CC)N)O","OGWBGDFNKUABAY-UHFFFAOYSA-N","InChI=1S/C18H29N3O6S/c1-5-21-9-7-8-11(21)10-20-18(23)12-14(22)17(28(24,25)6-2)13(19)16(27-4)15(12)26-3/h11,22H,5-10,19H2,1-4H3,(H,20,23)","CCN1CCCC1CN=C(c1c(OC)c(OC)c(c(c1O)S(=O)(=O)CC)N)O","C18H29N3O6S1",3.02699999999999,0,415.177706408,416.18498286,438.166927488,433.211531966,414.170429956,474.191559324]
["BTM169089",null,null,"OHMKBVFGEGNFQH-QSZPNPOGSA-N","InChI=1S/C22H16N4O5S/c27-18-8-11-20-14(13-18)1-12-21(28)22(20)26-25-16-4-2-15(3-5-16)23-24-17-6-9-19(10-7-17)32(29,30)31/h1-13,27-28H,(H,29,30,31)/b24-23+,26-25+","Oc1ccc2c(c1)ccc(c2/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",61306,"4-[[4-[(2-hydroxy-1-naphthyl)azo]phenyl]azo]benzenesulphonic acid","37678-79-8","LEYJJTBJCFGAQN-UHFFFAOYSA-N","OHMKBVFGEGNFQH-QSZPNPOGSA-N","InChI=1S/C22H16N4O5S/c27-18-8-11-20-14(13-18)1-12-21(28)22(20)26-25-16-4-2-15(3-5-16)23-24-17-6-9-19(10-7-17)32(29,30)31/h1-13,27-28H,(H,29,30,31)/b24-23+,26-25+","Oc1ccc2c(c1)ccc(c2/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O)O","OHMKBVFGEGNFQH-UHFFFAOYSA-N","InChI=1S/C22H16N4O5S/c27-18-8-11-20-14(13-18)1-12-21(28)22(20)26-25-16-4-2-15(3-5-16)23-24-17-6-9-19(10-7-17)32(29,30)31/h1-13,27-28H,(H,29,30,31)","Oc1ccc2c(c1)ccc(c2N=Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)O","C22H16N4O5S1",5.306,0,448.084140382,449.091416834,471.073361462,466.11796594,447.07686393,507.097993297999]
["BTM169417",null,null,"OIBXQTPGCBMGJG-UHFFFAOYSA-N","InChI=1S/C17H26O3/c18-14-10-5-3-1-2-4-6-11-15-20-17(19)16-12-8-7-9-13-16/h7-9,12-13,18H,1-6,10-11,14-15H2","OCCCCCCCCCCOC(=O)c1ccccc1","BTMR1061","Hydroxylation of terminal methyl","CYP2C19;CYP3A4",59884,"Decyl benzoate","36685-97-9","CUSUFTNOPPMGBK-UHFFFAOYSA-N","OIBXQTPGCBMGJG-UHFFFAOYSA-N","InChI=1S/C17H26O3/c18-14-10-5-3-1-2-4-6-11-15-20-17(19)16-12-8-7-9-13-16/h7-9,12-13,18H,1-6,10-11,14-15H2","OCCCCCCCCCCOC(=O)c1ccccc1","OIBXQTPGCBMGJG-UHFFFAOYSA-N","InChI=1S/C17H26O3/c18-14-10-5-3-1-2-4-6-11-15-20-17(19)16-12-8-7-9-13-16/h7-9,12-13,18H,1-6,10-11,14-15H2","OCCCCCCCCCCOC(=O)c1ccccc1","C17H26O3",4.95699999999999,0,278.188194692,279.195471144,301.177415772,296.22202025,277.18091824,337.202047608]
["BTM169749",null,null,"OITULRXHEWGQGO-UHFFFAOYSA-N","InChI=1S/C12H13ClO3/c1-11(13)9(14)12(2,16-10(11)15)8-6-4-3-5-7-8/h3-7,9,14H,1-2H3","OC1C(C)(Cl)C(=O)OC1(C)c1ccccc1","BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2",131326,"3-chlorodihydro-3,5-dimethyl-5-phenylfuran-2(3H)-one","89630-70-6","AIOSGNIKZIVZJX-UHFFFAOYSA-N","OITULRXHEWGQGO-UHFFFAOYSA-N","InChI=1S/C12H13ClO3/c1-11(13)9(14)12(2,16-10(11)15)8-6-4-3-5-7-8/h3-7,9,14H,1-2H3","OC1C(C)(Cl)C(=O)OC1(C)c1ccccc1","OITULRXHEWGQGO-UHFFFAOYSA-N","InChI=1S/C12H13ClO3/c1-11(13)9(14)12(2,16-10(11)15)8-6-4-3-5-7-8/h3-7,9,14H,1-2H3","OC1C(C)(Cl)C(=O)OC1(C)c1ccccc1","C12H13Cl1O3",1.58999999999999,0,240.055321986,241.062598438,263.044543066,258.089147544,239.048045534,299.069174902]
["BTM170079",null,null,"OJLMYONZCVWLGR-UHFFFAOYSA-N","InChI=1S/C23H32O6/c1-13(25)29-11-20(28)18-6-5-17-16-4-3-14-9-15(26)7-8-23(14,12-24)21(16)19(27)10-22(17,18)2/h9,16-19,21,24,27H,3-8,10-12H2,1-2H3","OCC12CCC(=O)C=C1CCC1C2C(O)CC2(C1CCC2C(=O)COC(=O)C)C","BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",8751,"11ß,21-dihydroxypregn-4-ene-3,20-dione 21-acetate","1173-26-8","WKQCPUMQBMFPLC-UHFFFAOYSA-N","OJLMYONZCVWLGR-UHFFFAOYSA-N","InChI=1S/C23H32O6/c1-13(25)29-11-20(28)18-6-5-17-16-4-3-14-9-15(26)7-8-23(14,12-24)21(16)19(27)10-22(17,18)2/h9,16-19,21,24,27H,3-8,10-12H2,1-2H3","OCC12CCC(=O)C=C1CCC1C2C(O)CC2(C1CCC2C(=O)COC(=O)C)C","OJLMYONZCVWLGR-UHFFFAOYSA-N","InChI=1S/C23H32O6/c1-13(25)29-11-20(28)18-6-5-17-16-4-3-14-9-15(26)7-8-23(14,12-24)21(16)19(27)10-22(17,18)2/h9,16-19,21,24,27H,3-8,10-12H2,1-2H3","OCC12CCC(=O)C=C1CCC1C2C(O)CC2(C1CCC2C(=O)COC(=O)C)C","C23H32O6",1.101,0,404.219888744,405.227165196,427.209109824,422.253714302,403.212612292,463.23374166]
["BTM170412","(4-chlorophenyl)-(2,4-dihydroxyphenyl)methanone",null,"OKCRKLJFFOUPLM-UHFFFAOYSA-N","InChI=1S/C13H9ClO3/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(15)7-12(11)16/h1-7,15-16H","Clc1ccc(cc1)C(=O)c1ccc(cc1O)O","BTMR0052;BTMR1132;BTMR1133;BTMR1131","O-Dealkylation;O-Aryl dealkylation not adjacent to substituted carbon;O-Aryl demethylation;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2A6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4;CYP2B6;CYP2C8",126480,"4'-Chloro-2-hydroxy-4-methoxybenzophenone","85-28-9","CBKGNZGFDXQOEV-UHFFFAOYSA-N","OKCRKLJFFOUPLM-UHFFFAOYSA-N","InChI=1S/C13H9ClO3/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(15)7-12(11)16/h1-7,15-16H","Clc1ccc(cc1)C(=O)c1ccc(cc1O)O","OKCRKLJFFOUPLM-UHFFFAOYSA-N","InChI=1S/C13H9ClO3/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(15)7-12(11)16/h1-7,15-16H","Clc1ccc(cc1)C(=O)c1ccc(cc1O)O","C13H9Cl1O3",3.815,0,248.024021858,249.03129831,271.013242938,266.057847416,247.016745406,307.037874774]
["BTM170742",null,null,"OKTMTANNBJNZOC-VPHDGDOJSA-N","InChI=1S/C30H25N5O9S2/c1-16-12-23(24(43-2)15-22(16)33-32-21-10-11-25(45(37,38)39)30-29(21)44-30)34-35-27-26(46(40,41)42)14-17-13-19(8-9-20(17)28(27)36)31-18-6-4-3-5-7-18/h3-15,27,29-31H,1-2H3,(H,37,38,39)(H,40,41,42)/b33-32+,35-34+","COc1cc(/N=N/C2=CC=C(C3C2O3)S(=O)(=O)O)c(cc1/N=N/C1C(=O)c2ccc(cc2C=C1S(=O)(=O)O)Nc1ccccc1)C","BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",91995,"C.I. Direct Violet 9, disodium salt","6227-14-1","QMORTEIINDNAPN-UHFFFAOYSA-N","OKTMTANNBJNZOC-VPHDGDOJSA-N","InChI=1S/C30H25N5O9S2/c1-16-12-23(24(43-2)15-22(16)33-32-21-10-11-25(45(37,38)39)30-29(21)44-30)34-35-27-26(46(40,41)42)14-17-13-19(8-9-20(17)28(27)36)31-18-6-4-3-5-7-18/h3-15,27,29-31H,1-2H3,(H,37,38,39)(H,40,41,42)/b33-32+,35-34+","COc1cc(/N=N/C2=CC=C(C3C2O3)S(=O)(=O)O)c(cc1/N=N/C1C(=O)c2ccc(cc2C=C1S(=O)(=O)O)Nc1ccccc1)C","OKTMTANNBJNZOC-UHFFFAOYSA-N","InChI=1S/C30H25N5O9S2/c1-16-12-23(24(43-2)15-22(16)33-32-21-10-11-25(45(37,38)39)30-29(21)44-30)34-35-27-26(46(40,41)42)14-17-13-19(8-9-20(17)28(27)36)31-18-6-4-3-5-7-18/h3-15,27,29-31H,1-2H3,(H,37,38,39)(H,40,41,42)","COc1cc(N=NC2=CC=C(C3C2O3)S(=O)(=O)O)c(cc1N=NC1C(=O)c2ccc(cc2C=C1S(=O)(=O)O)Nc1ccccc1)C","C30H25N5O9S2",2.65,0,663.10936889,664.116645342,686.09858997,681.143194448,662.102092438,722.123221806]
["BTM170763",null,null,"OKUQCCGLRAZTPL-UHFFFAOYSA-N","InChI=1S/C6H4Cl3NO/c7-4-1-3(10-11)2-5(8)6(4)9/h1-2,10-11H","ONc1cc(Cl)c(c(c1)Cl)Cl","BTMR0042;BTMR1103","N-Hydroxylation of primary arylamine;N-Hydroxylation of aniline to hydroxylamine","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",94055,"3,4,5-Trichloroaniline","634-91-3","XOGYQVITULCUGU-UHFFFAOYSA-N","OKUQCCGLRAZTPL-UHFFFAOYSA-N","InChI=1S/C6H4Cl3NO/c7-4-1-3(10-11)2-5(8)6(4)9/h1-2,10-11H","ONc1cc(Cl)c(c(c1)Cl)Cl","OKUQCCGLRAZTPL-UHFFFAOYSA-N","InChI=1S/C6H4Cl3NO/c7-4-1-3(10-11)2-5(8)6(4)9/h1-2,10-11H","ONc1cc(Cl)c(c(c1)Cl)Cl","C6H4Cl3N1O1",3.202,0,210.935846888,211.94312334,233.925067968,228.969672446,209.928570436,269.949699804]
["BTM171097",null,null,"OLMFFGRWFSGTTG-UHFFFAOYSA-O","InChI=1S/C35H32N2O6S2/c1-2-37(25-27-9-7-13-34(23-27)45(41,42)43)32-20-16-30(17-21-32)35(28-10-4-3-5-11-28)29-14-18-31(19-15-29)36-24-26-8-6-12-33(22-26)44(38,39)40/h3-23H,2,24-25H2,1H3,(H2,38,39,40,41,42,43)/p+1","CC[N+](=C1C=CC(=C(c2ccc(cc2)NCc2cccc(c2)S(=O)(=O)O)c2ccccc2)C=C1)Cc1cccc(c1)S(=O)(=O)O","BTMR1145;BTMR1142","N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine","CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP3A4",69445,"FD&C Green No. 1","4680-78-8","SRRJCDUOSQWHGS-UHFFFAOYSA-O","OLMFFGRWFSGTTG-UHFFFAOYSA-O","InChI=1S/C35H32N2O6S2/c1-2-37(25-27-9-7-13-34(23-27)45(41,42)43)32-20-16-30(17-21-32)35(28-10-4-3-5-11-28)29-14-18-31(19-15-29)36-24-26-8-6-12-33(22-26)44(38,39)40/h3-23H,2,24-25H2,1H3,(H2,38,39,40,41,42,43)/p+1","CC[N+](=C1C=CC(=C(c2ccc(cc2)NCc2cccc(c2)S(=O)(=O)O)c2ccccc2)C=C1)Cc1cccc(c1)S(=O)(=O)O","OLMFFGRWFSGTTG-UHFFFAOYSA-O","InChI=1S/C35H32N2O6S2/c1-2-37(25-27-9-7-13-34(23-27)45(41,42)43)32-20-16-30(17-21-32)35(28-10-4-3-5-11-28)29-14-18-31(19-15-29)36-24-26-8-6-12-33(22-26)44(38,39)40/h3-23H,2,24-25H2,1H3,(H2,38,39,40,41,42,43)/p+1","CC[N+](=C1C=CC(=C(c2ccc(cc2)NCc2cccc(c2)S(=O)(=O)O)c2ccccc2)C=C1)Cc1cccc(c1)S(=O)(=O)O","C35H33N2O6S2",5.061,1,641.178003256,642.185279708,664.167224336,659.211828814,640.170726804,700.191856171999]
["BTM171428",null,null,"OMEOIQRJFWFGFD-UHFFFAOYSA-N","InChI=1S/C11H16OS/c1-7-5-6-8(11(2,3)4)9(12)10(7)13/h5-6,12-13H,1-4H3","Cc1ccc(c(c1S)O)C(C)(C)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",113423,"THIO PTBT","7340-90-1","ZSBNXOIAJFVXMP-UHFFFAOYSA-N","OMEOIQRJFWFGFD-UHFFFAOYSA-N","InChI=1S/C11H16OS/c1-7-5-6-8(11(2,3)4)9(12)10(7)13/h5-6,12-13H,1-4H3","Cc1ccc(c(c1S)O)C(C)(C)C","OMEOIQRJFWFGFD-UHFFFAOYSA-N","InChI=1S/C11H16OS/c1-7-5-6-8(11(2,3)4)9(12)10(7)13/h5-6,12-13H,1-4H3","Cc1ccc(c(c1S)O)C(C)(C)C","C11H16O1S1",3.826,0,196.092185862,197.099462314,219.081406942,214.12601142,195.08490941,255.106038777999]
["BTM171755",null,null,"OMVVDNVPYLQNIK-UHFFFAOYSA-N","InChI=1S/C13H10N2O4/c16-13(10-2-1-3-11-12(10)19-11)14-8-4-6-9(7-5-8)15(17)18/h1-7,11-12H,(H,14,16)","OC(=Nc1ccc(cc1)N(=O)=O)C1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",56250,"4'-Nitrobenzanilide","3393-96-2","GMGQGZYFQSCZCW-UHFFFAOYSA-N","OMVVDNVPYLQNIK-UHFFFAOYSA-N","InChI=1S/C13H10N2O4/c16-13(10-2-1-3-11-12(10)19-11)14-8-4-6-9(7-5-8)15(17)18/h1-7,11-12H,(H,14,16)","OC(=Nc1ccc(cc1)[N+](=O)[O-])C1=CC=CC2C1O2","OMVVDNVPYLQNIK-UHFFFAOYSA-N","InChI=1S/C13H10N2O4/c16-13(10-2-1-3-11-12(10)19-11)14-8-4-6-9(7-5-8)15(17)18/h1-7,11-12H,(H,14,16)","OC(=Nc1ccc(cc1)[N+](=O)[O-])C1=CC=CC2C1O2","C13H10N2O4",1.468,0,258.06405682,259.071333272,281.0532779,276.097882378,257.056780368,317.077909736]
["BTM172087",null,null,"ONNROYRMNFBKBW-UHFFFAOYSA-N","InChI=1S/C14H22N2O/c1-9-6-14(17)13(16)8-11(9)7-10-4-2-3-5-12(10)15/h6,8,10,12,17H,2-5,7,15-16H2,1H3","NC1CCCCC1Cc1cc(N)c(cc1C)O","BTMR1045;BTMR1046;BTMR1047","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group;Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C19;CYP2D6;CYP3A4",133135,"3-[(2-aminocyclohexyl)methyl]-p-toluidine","90680-57-2","BTLXZSMQPLMJPO-UHFFFAOYSA-N","ONNROYRMNFBKBW-UHFFFAOYSA-N","InChI=1S/C14H22N2O/c1-9-6-14(17)13(16)8-11(9)7-10-4-2-3-5-12(10)15/h6,8,10,12,17H,2-5,7,15-16H2,1H3","NC1CCCCC1Cc1cc(N)c(cc1C)O","ONNROYRMNFBKBW-UHFFFAOYSA-N","InChI=1S/C14H22N2O/c1-9-6-14(17)13(16)8-11(9)7-10-4-2-3-5-12(10)15/h6,8,10,12,17H,2-5,7,15-16H2,1H3","NC1CCCCC1Cc1cc(N)c(cc1C)O","C14H22N2O1",2.647,0,234.173213344,235.180489796,257.162434424,252.207038902,233.165936892,293.18706626]
["BTM172415",null,null,"OOFLPPUUDDLHBM-UHFFFAOYSA-N","InChI=1S/C25H27N3O3/c1-13-5-8-18(15(3)11-13)23-26-24(19-9-6-14(2)22(31)16(19)4)28-25(27-23)20-10-7-17(29)12-21(20)30/h5-11,23-24,26-28,31H,12H2,1-4H3","O=C1C=CC(=C2NC(NC(N2)c2ccc(c(c2C)O)C)c2ccc(cc2C)C)C(=O)C1","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",27413,"1,3-Benzenediol, 4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-","1668-53-7","JPSXBUDYQKNDMD-UHFFFAOYSA-N","OYGVODQSMCXNLK-UHFFFAOYSA-N","InChI=1S/C25H27N3O3/c1-13-5-8-18(15(3)11-13)23-26-24(19-9-6-14(2)22(31)16(19)4)28-25(27-23)20-10-7-17(29)12-21(20)30/h5-11,20,23-24,26,31H,12H2,1-4H3,(H,27,28)","O=C1C=CC(C(=O)C1)C1=NC(NC(N1)c1ccc(c(c1C)O)C)c1ccc(cc1C)C","OYGVODQSMCXNLK-UHFFFAOYSA-N","InChI=1S/C25H27N3O3/c1-13-5-8-18(15(3)11-13)23-26-24(19-9-6-14(2)22(31)16(19)4)28-25(27-23)20-10-7-17(29)12-21(20)30/h5-11,20,23-24,26,31H,12H2,1-4H3,(H,27,28)","O=C1C=CC(C(=O)C1)C1=NC(NC(N1)c1ccc(c(c1C)O)C)c1ccc(cc1C)C","C25H27N3O3",3.11899999999999,0,417.205241754,418.212518206,440.194462834,435.239067312,416.197965302,476.219094669999]
["BTM172746",null,null,"OOWGCMGHPBXGIM-UHFFFAOYSA-N","InChI=1S/C16H14F2O3/c17-12-5-1-10(2-6-12)16(14(19)9-15(20)21)11-3-7-13(18)8-4-11/h1-8,14,16,19H,9H2,(H,20,21)","OC(C(c1ccc(cc1)F)c1ccc(cc1)F)CC(=O)O","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP2C9;CYP3A4",35487,"4,4-bis(4-fluorophenyl)butyric acid","20662-52-6","CZNWJIAAVVXYFS-UHFFFAOYSA-N","OOWGCMGHPBXGIM-UHFFFAOYSA-N","InChI=1S/C16H14F2O3/c17-12-5-1-10(2-6-12)16(14(19)9-15(20)21)11-3-7-13(18)8-4-11/h1-8,14,16,19H,9H2,(H,20,21)","OC(C(c1ccc(cc1)F)c1ccc(cc1)F)CC(=O)O","OOWGCMGHPBXGIM-UHFFFAOYSA-N","InChI=1S/C16H14F2O3/c17-12-5-1-10(2-6-12)16(14(19)9-15(20)21)11-3-7-13(18)8-4-11/h1-8,14,16,19H,9H2,(H,20,21)","OC(C(c1ccc(cc1)F)c1ccc(cc1)F)CC(=O)O","C16H14F2O3",2.758,0,292.091100708,293.09837716,315.080321788,310.124926266,291.083824256,351.104953623999]
["BTM173076",null,null,"OPOURDPAQQCVLQ-UHFFFAOYSA-N","InChI=1S/C16H24N2O3/c1-11-6-7-13(16(21)15(11)18-10-20)8-12-4-2-3-5-14(12)17-9-19/h11-16,21H,2-8H2,1H3","O=C=NC1CCCCC1CC1CCC(C(C1O)N=C=O)C","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",136100,"2-isocyanato-4-[(2-isocyanatocyclohexyl)methyl]-1-methylcyclohexane","93805-53-9","LULOWFWXTISEHZ-UHFFFAOYSA-N","OPOURDPAQQCVLQ-UHFFFAOYSA-N","InChI=1S/C16H24N2O3/c1-11-6-7-13(16(21)15(11)18-10-20)8-12-4-2-3-5-14(12)17-9-19/h11-16,21H,2-8H2,1H3","O=C=NC1CCCCC1CC1CCC(C(C1O)N=C=O)C","OPOURDPAQQCVLQ-UHFFFAOYSA-N","InChI=1S/C16H24N2O3/c1-11-6-7-13(16(21)15(11)18-10-20)8-12-4-2-3-5-14(12)17-9-19/h11-16,21H,2-8H2,1H3","O=C=NC1CCCCC1CC1CCC(C(C1O)N=C=O)C","C16H24N2O3",5.848,0,292.178692648,293.1859691,315.167913728,310.212518206,291.171416196,351.192545563999]
["BTM173404",null,null,"OQFMGLIBWZGSFO-UHFFFAOYSA-N","InChI=1S/C20H22Cl2N2O5/c1-23(19(27)13-24(29,8-10-25)9-11-26)18-7-6-14(21)12-16(18)20(28)15-4-2-3-5-17(15)22/h2-7,12,25-26H,8-11,13H2,1H3","OCCN(=O)(CC(=O)N(c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C)CCO","BTMR1100","N-Oxidation of aliphatic tertiary amine","CYP3A4",115700,"dulozafone","75616-02-3","BYWMOMBWRFUAMC-UHFFFAOYSA-N","OQFMGLIBWZGSFO-UHFFFAOYSA-N","InChI=1S/C20H22Cl2N2O5/c1-23(19(27)13-24(29,8-10-25)9-11-26)18-7-6-14(21)12-16(18)20(28)15-4-2-3-5-17(15)22/h2-7,12,25-26H,8-11,13H2,1H3","OCCN(=O)(CC(=O)N(c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C)CCO","OQFMGLIBWZGSFO-UHFFFAOYSA-N","InChI=1S/C20H22Cl2N2O5/c1-23(19(27)13-24(29,8-10-25)9-11-26)18-7-6-14(21)12-16(18)20(28)15-4-2-3-5-17(15)22/h2-7,12,25-26H,8-11,13H2,1H3","OCCN(=O)(CC(=O)N(c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C)CCO","C20H22Cl2N2O5",0.921,0,440.090577244,441.097853696,463.079798324,458.124402802,439.083300792,499.10443016]
["BTM173737",null,null,"OQVGTSVGJQETTQ-UHFFFAOYSA-N","InChI=1S/C17H24O6/c1-5-21-15(19)17(12(3)4,16(20)22-6-2)23-11-13-9-7-8-10-14(13)18/h7-10,12,18H,5-6,11H2,1-4H3","CCOC(=O)C(C(=O)OCC)(C(C)C)OCc1ccccc1O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP3A4",41310,"Diethyl isopropylbenzyloxymalonate","24124-03-6","LRMLTYOJCFBKLZ-UHFFFAOYSA-N","OQVGTSVGJQETTQ-UHFFFAOYSA-N","InChI=1S/C17H24O6/c1-5-21-15(19)17(12(3)4,16(20)22-6-2)23-11-13-9-7-8-10-14(13)18/h7-10,12,18H,5-6,11H2,1-4H3","CCOC(=O)C(C(=O)OCC)(C(C)C)OCc1ccccc1O","OQVGTSVGJQETTQ-UHFFFAOYSA-N","InChI=1S/C17H24O6/c1-5-21-15(19)17(12(3)4,16(20)22-6-2)23-11-13-9-7-8-10-14(13)18/h7-10,12,18H,5-6,11H2,1-4H3","CCOC(=O)C(C(=O)OCC)(C(C)C)OCc1ccccc1O","C17H24O6",3.19,0,324.157288488,325.16456494,347.146509568,342.191114046,323.150012036,383.171141403999]
["BTM174063",null,null,"ORMBQQLRCNCUJT-UHFFFAOYSA-N","InChI=1S/C30H23N3O7S/c1-33(2)41(39,40)18-13-11-17(12-14-18)29(37)31-22-15-16-23(32-30(38)21-9-5-6-10-24(21)34)26-25(22)27(35)19-7-3-4-8-20(19)28(26)36/h3-16,34H,1-2H3,(H,31,37)(H,32,38)","O=C(c1ccc(cc1)S(=O)(=O)N(C)C)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N=C(c1ccccc1O)O","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2D6",115444,"N-[4-(benzoylamino)-9,10-dihydro-9,10-dioxo-1-anthryl]-4-[(dimethylamino)sulphonyl]benzamide","75299-82-0","YUITVXXZMQHAMJ-UHFFFAOYSA-N","ORMBQQLRCNCUJT-UHFFFAOYSA-N","InChI=1S/C30H23N3O7S/c1-33(2)41(39,40)18-13-11-17(12-14-18)29(37)31-22-15-16-23(32-30(38)21-9-5-6-10-24(21)34)26-25(22)27(35)19-7-3-4-8-20(19)28(26)36/h3-16,34H,1-2H3,(H,31,37)(H,32,38)","O=C(c1ccc(cc1)S(=O)(=O)N(C)C)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N=C(c1ccccc1O)O","ORMBQQLRCNCUJT-UHFFFAOYSA-N","InChI=1S/C30H23N3O7S/c1-33(2)41(39,40)18-13-11-17(12-14-18)29(37)31-22-15-16-23(32-30(38)21-9-5-6-10-24(21)34)26-25(22)27(35)19-7-3-4-8-20(19)28(26)36/h3-16,34H,1-2H3,(H,31,37)(H,32,38)","O=C(c1ccc(cc1)S(=O)(=O)N(C)C)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N=C(c1ccccc1O)O","C30H23N3O7S1",4.463,0,569.125670836,570.132947288,592.114891916,587.159496394,568.118394384,628.139523752]
["BTM174397",null,null,"OSEIWROFDNCOFC-UHFFFAOYSA-N","InChI=1S/C17H16Cl2N2O2/c1-21-13-7-3-2-5-11(13)16(20-9-17(21,19)10-22)12-6-4-8-14(23)15(12)18/h2-8,22-23H,9-10H2,1H3","OCC1(Cl)CN=C(c2c(N1C)cccc2)c1cccc(c1Cl)O","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",73216,"TUCLAZEPAM","51037-88-8","KEGXZMYUWWCZMI-UHFFFAOYSA-N","OSEIWROFDNCOFC-UHFFFAOYSA-N","InChI=1S/C17H16Cl2N2O2/c1-21-13-7-3-2-5-11(13)16(20-9-17(21,19)10-22)12-6-4-8-14(23)15(12)18/h2-8,22-23H,9-10H2,1H3","OCC1(Cl)CN=C(c2c(N1C)cccc2)c1cccc(c1Cl)O","OSEIWROFDNCOFC-UHFFFAOYSA-N","InChI=1S/C17H16Cl2N2O2/c1-21-13-7-3-2-5-11(13)16(20-9-17(21,19)10-22)12-6-4-8-14(23)15(12)18/h2-8,22-23H,9-10H2,1H3","OCC1(Cl)CN=C(c2c(N1C)cccc2)c1cccc(c1Cl)O","C17H16Cl2N2O2",3.848,0,350.058883192,351.066159644,373.048104272,368.09270875,349.05160674,409.072736107999]
["BTM174729",null,null,"OSWXDMREUJFTTB-UHFFFAOYSA-N","InChI=1S/C21H23N3O2S/c22-12-15-5-6-21-19(11-15)24(18-3-1-2-4-20(18)27-21)14-17(26)13-23-9-7-16(25)8-10-23/h1-6,11,16-17,25-26H,7-10,13-14H2","N#Cc1ccc2c(c1)N(CC(CN1CCC(CC1)O)O)c1c(S2)cccc1","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP1A2;CYP2C9;CYP3A4",45379,"Periciazine","2622-26-6","LUALIOATIOESLM-UHFFFAOYSA-N","OSWXDMREUJFTTB-UHFFFAOYSA-N","InChI=1S/C21H23N3O2S/c22-12-15-5-6-21-19(11-15)24(18-3-1-2-4-20(18)27-21)14-17(26)13-23-9-7-16(25)8-10-23/h1-6,11,16-17,25-26H,7-10,13-14H2","N#Cc1ccc2c(c1)N(CC(CN1CCC(CC1)O)O)c1c(S2)cccc1","OSWXDMREUJFTTB-UHFFFAOYSA-N","InChI=1S/C21H23N3O2S/c22-12-15-5-6-21-19(11-15)24(18-3-1-2-4-20(18)27-21)14-17(26)13-23-9-7-16(25)8-10-23/h1-6,11,16-17,25-26H,7-10,13-14H2","N#Cc1ccc2c(c1)N(CC(CN1CCC(CC1)O)O)c1c(S2)cccc1","C21H23N3O2S1",2.828,0,381.151097736,382.158374188,404.140318816,399.184923294,380.143821284,440.164950651999]
["BTM174913",null,null,"OTHAUWYXNWEMMD-UHFFFAOYSA-N","InChI=1S/C33H43N5O5/c1-33(35-29(40)20-14-23-22-5-3-6-24-28(22)19(16-34-24)15-26(23)36(2)17-20)32(42)38-27(13-18-8-10-21(39)11-9-18)30(41)37-12-4-7-25(37)31(38)43-33/h8-11,14,19-20,22,24-28,31,34,39H,3-7,12-13,15-17H2,1-2H3,(H,35,40)","CN1CC(C=C2C1CC1CNC3C1C2CCC3)C(=NC1(C)OC2N(C1=O)C(Cc1ccc(cc1)O)C(=O)N1C2CCC1)O","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP3A4",107391,"Cafergot","69063-86-1","LKZYTHDFHVPWTK-UHFFFAOYSA-N","OTHAUWYXNWEMMD-UHFFFAOYSA-N","InChI=1S/C33H43N5O5/c1-33(35-29(40)20-14-23-22-5-3-6-24-28(22)19(16-34-24)15-26(23)36(2)17-20)32(42)38-27(13-18-8-10-21(39)11-9-18)30(41)37-12-4-7-25(37)31(38)43-33/h8-11,14,19-20,22,24-28,31,34,39H,3-7,12-13,15-17H2,1-2H3,(H,35,40)","CN1CC(C=C2C1CC1CNC3C1C2CCC3)C(=NC1(C)OC2N(C1=O)C(Cc1ccc(cc1)O)C(=O)N1C2CCC1)O","OTHAUWYXNWEMMD-UHFFFAOYSA-N","InChI=1S/C33H43N5O5/c1-33(35-29(40)20-14-23-22-5-3-6-24-28(22)19(16-34-24)15-26(23)36(2)17-20)32(42)38-27(13-18-8-10-21(39)11-9-18)30(41)37-12-4-7-25(37)31(38)43-33/h8-11,14,19-20,22,24-28,31,34,39H,3-7,12-13,15-17H2,1-2H3,(H,35,40)","CN1CC(C=C2C1CC1CNC3C1C2CCC3)C(=NC1(C)OC2N(C1=O)C(Cc1ccc(cc1)O)C(=O)N1C2CCC1)O","C33H43N5O5",1.579,0,589.326419526,590.333695978,612.315640606,607.360245084,588.319143074,648.340272441999]
["BTM175085",null,null,"OTOUUTXTYXYDLX-AQVZCCGSSA-N","InChI=1S/C41H28N10O16S2/c1-67-35-17-31(47-50-38-36(69(64,65)66)15-24-22(39(38)54)6-7-27(42)37(24)49-46-30-8-3-19(51(59)60)13-25(30)40(55)56)34(53)16-32(35)48-45-29-10-9-28(21-5-4-20(14-23(21)29)68(61,62)63)44-43-18-2-11-33(52)26(12-18)41(57)58/h2-18,38,53H,42H2,1H3,(H,55,56)(H,57,58)(H,61,62,63)(H,64,65,66)/b44-43+,48-45+,49-46-,50-47+","COc1cc(/N=N/C2C(=O)c3ccc(c(c3C=C2S(=O)(=O)O)/N=N\\c2ccc(cc2C(=O)O)N(=O)=O)N)c(cc1/N=N/c1ccc(c2c1cc(cc2)S(=O)(=O)O)/N=N/C1C=CC(=O)C(=C1)C(=O)O)O","BTMR0052;BTMR1131","O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon","CYP2C9;CYP2D6;CYP2E1;CYP3A4",95580,"Tetrasodium 2-[[2-amino-6-[[4-[[4-[(3-carboxylato-4-hydroxyphenyl)azo]-7-sulphonato-1-naphthyl]azo]-2,5-dimethoxyphenyl]azo]-5-hydroxy-7-sulphonato-1-naphthyl]azo]-5-nitrobenzoate","6409-86-5","ASSFEBWROAMBMY-UHFFFAOYSA-N","OTOUUTXTYXYDLX-AQVZCCGSSA-N","InChI=1S/C41H28N10O16S2/c1-67-35-17-31(47-50-38-36(69(64,65)66)15-24-22(39(38)54)6-7-27(42)37(24)49-46-30-8-3-19(51(59)60)13-25(30)40(55)56)34(53)16-32(35)48-45-29-10-9-28(21-5-4-20(14-23(21)29)68(61,62)63)44-43-18-2-11-33(52)26(12-18)41(57)58/h2-18,38,53H,42H2,1H3,(H,55,56)(H,57,58)(H,61,62,63)(H,64,65,66)/b44-43+,48-45+,49-46-,50-47+","COc1cc(/N=N/C2C(=O)c3ccc(c(c3C=C2S(=O)(=O)O)/N=N\\c2ccc(cc2C(=O)O)[N+](=O)[O-])N)c(cc1/N=N/c1ccc(c2c1cc(cc2)S(=O)(=O)O)/N=N/C1C=CC(=O)C(=C1)C(=O)O)O","OTOUUTXTYXYDLX-UHFFFAOYSA-N","InChI=1S/C41H28N10O16S2/c1-67-35-17-31(47-50-38-36(69(64,65)66)15-24-22(39(38)54)6-7-27(42)37(24)49-46-30-8-3-19(51(59)60)13-25(30)40(55)56)34(53)16-32(35)48-45-29-10-9-28(21-5-4-20(14-23(21)29)68(61,62)63)44-43-18-2-11-33(52)26(12-18)41(57)58/h2-18,38,53H,42H2,1H3,(H,55,56)(H,57,58)(H,61,62,63)(H,64,65,66)","COc1cc(N=NC2C(=O)c3ccc(c(c3C=C2S(=O)(=O)O)N=Nc2ccc(cc2C(=O)O)[N+](=O)[O-])N)c(cc1N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=NC1C=CC(=O)C(=C1)C(=O)O)O","C41H28N10O16S2",5.25899999999999,0,980.112616376,981.119892828,1003.101837456,998.146441934,979.105339924,1039.126469292]
["BTM175418",null,null,"OUFHENRHVYXQKF-UHFFFAOYSA-N","InChI=1S/C12H12ClNO2/c13-9-5-2-1-4-8(9)12(14)10(15)6-3-7-11(12)16/h1-6,11,16H,7,14H2","OC1CC=CC(=O)C1(N)c1ccccc1Cl","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",84167,"Ketamine, Dehydronor","57683-62-2","BXBPJMHHWPXBJL-UHFFFAOYSA-N","OUFHENRHVYXQKF-UHFFFAOYSA-N","InChI=1S/C12H12ClNO2/c13-9-5-2-1-4-8(9)12(14)10(15)6-3-7-11(12)16/h1-6,11,16H,7,14H2","OC1CC=CC(=O)C1(N)c1ccccc1Cl","OUFHENRHVYXQKF-UHFFFAOYSA-N","InChI=1S/C12H12ClNO2/c13-9-5-2-1-4-8(9)12(14)10(15)6-3-7-11(12)16/h1-6,11,16H,7,14H2","OC1CC=CC(=O)C1(N)c1ccccc1Cl","C12H12Cl1N1O2",1.777,0,237.055656344,238.062932796,260.044877424,255.089481902,236.048379892,296.069509259999]
["BTM175744",null,null,"OUUPYCPBBNIUMC-UHFFFAOYSA-N","InChI=1S/C31H34N2O7S/c1-5-40-25-11-6-18(13-26(25)41(37,38)39)32-23-9-10-24(33-19-12-17(2)15-31(3,4)16-19)28-27(23)29(35)21-8-7-20(34)14-22(21)30(28)36/h6-11,13-14,17,19,32-34H,5,12,15-16H2,1-4H3,(H,37,38,39)","CCOc1ccc(cc1S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccc(cc1C2=O)O)NC1CC(C)CC(C1)(C)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP2D6;CYP3A4",119171,"Sodium 5-[[9,10-dihydro-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]-1-anthryl]amino]-2-ethoxybenzenesulphonate","79135-79-8","WXWQJZHIQUARIY-UHFFFAOYSA-N","OUUPYCPBBNIUMC-UHFFFAOYSA-N","InChI=1S/C31H34N2O7S/c1-5-40-25-11-6-18(13-26(25)41(37,38)39)32-23-9-10-24(33-19-12-17(2)15-31(3,4)16-19)28-27(23)29(35)21-8-7-20(34)14-22(21)30(28)36/h6-11,13-14,17,19,32-34H,5,12,15-16H2,1-4H3,(H,37,38,39)","CCOc1ccc(cc1S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccc(cc1C2=O)O)NC1CC(C)CC(C1)(C)C","OUUPYCPBBNIUMC-UHFFFAOYSA-N","InChI=1S/C31H34N2O7S/c1-5-40-25-11-6-18(13-26(25)41(37,38)39)32-23-9-10-24(33-19-12-17(2)15-31(3,4)16-19)28-27(23)29(35)21-8-7-20(34)14-22(21)30(28)36/h6-11,13-14,17,19,32-34H,5,12,15-16H2,1-4H3,(H,37,38,39)","CCOc1ccc(cc1S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccc(cc1C2=O)O)NC1CC(C)CC(C1)(C)C","C31H34N2O7S1",5.94199999999999,0,578.208672178,579.21594863,601.197893258,596.242497736,577.201395726,637.222525094]
["BTM176076",null,null,"OVLWBUKVNMMCID-UHFFFAOYSA-N","InChI=1S/C31H54N2O/c1-23-18-27(21-30(3,4)20-23)32-14-10-25(11-15-32)8-7-9-26-12-16-33(17-13-26)28-19-24(2)29(34)31(5,6)22-28/h19,21,23-26,29,34H,7-18,20,22H2,1-6H3","CC1CC(=CC(C1)(C)C)N1CCC(CC1)CCCC1CCN(CC1)C1=CC(C)C(C(C1)(C)C)O","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2D6;CYP3A4",1252,"1-(3,3,5-trimethyl-1-cyclohexen-1-yl)-4-[3-[1-(3,5,5-trimethyl-1-cyclohexen-1-yl)-4-piperidyl]propyl]piperidine","101012-79-7","VKJSOXIMYQSXHJ-UHFFFAOYSA-N","OVLWBUKVNMMCID-UHFFFAOYSA-N","InChI=1S/C31H54N2O/c1-23-18-27(21-30(3,4)20-23)32-14-10-25(11-15-32)8-7-9-26-12-16-33(17-13-26)28-19-24(2)29(34)31(5,6)22-28/h19,21,23-26,29,34H,7-18,20,22H2,1-6H3","CC1CC(=CC(C1)(C)C)N1CCC(CC1)CCCC1CCN(CC1)C1=CC(C)C(C(C1)(C)C)O","OVLWBUKVNMMCID-UHFFFAOYSA-N","InChI=1S/C31H54N2O/c1-23-18-27(21-30(3,4)20-23)32-14-10-25(11-15-32)8-7-9-26-12-16-33(17-13-26)28-19-24(2)29(34)31(5,6)22-28/h19,21,23-26,29,34H,7-18,20,22H2,1-6H3","CC1CC(=CC(C1)(C)C)N1CCC(CC1)CCCC1CCN(CC1)C1=CC(C)C(C(C1)(C)C)O","C31H54N2O1",8.469,0,470.423614368,471.43089082,493.412835448,488.457439926,469.416337916,529.437467283999]
["BTM176407",null,null,"OWFSKJRELPTHOJ-UHFFFAOYSA-N","InChI=1S/C9H17NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4H,1,5-8H2,2-3H3","CCCN(C(=O)SCC)CC=C","BTMR1190","Terminal desaturation","CYP2A6;CYP2C9;CYP2D6;CYP3A4",115932,"Dipropylcarbamothioic acid S-ethyl ester","759-94-4","GUVLYNGULCJVDO-UHFFFAOYSA-N","OWFSKJRELPTHOJ-UHFFFAOYSA-N","InChI=1S/C9H17NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4H,1,5-8H2,2-3H3","CCCN(C(=O)SCC)CC=C","OWFSKJRELPTHOJ-UHFFFAOYSA-N","InChI=1S/C9H17NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4H,1,5-8H2,2-3H3","CCCN(C(=O)SCC)CC=C","C9H17N1O1S1",2.122,0,187.103084904,188.110361356,210.092305984,205.136910462,186.095808452,246.116937819999]
["BTM176738",null,null,"OWWLDAHZSHPNQS-UHFFFAOYSA-N","InChI=1S/C22H27NO2S2/c1-21(2,3)14-11-13(12-15(18(14)24)22(4,5)6)19(25)23-16-9-7-8-10-17(16)27-20(23)26/h7-12,19,24-25H,1-6H3","Oc1c(cc(cc1C(C)(C)C)C(n1c(=S)sc2c1cccc2)O)C(C)(C)C","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",4114,"2(3H)-Benzothiazolethione, 3-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-","105247-17-4","FQQRWOWMCBISBN-UHFFFAOYSA-N","OWWLDAHZSHPNQS-UHFFFAOYSA-N","InChI=1S/C22H27NO2S2/c1-21(2,3)14-11-13(12-15(18(14)24)22(4,5)6)19(25)23-16-9-7-8-10-17(16)27-20(23)26/h7-12,19,24-25H,1-6H3","Oc1c(cc(cc1C(C)(C)C)C(n1c(=S)sc2c1cccc2)O)C(C)(C)C","OWWLDAHZSHPNQS-UHFFFAOYSA-N","InChI=1S/C22H27NO2S2/c1-21(2,3)14-11-13(12-15(18(14)24)22(4,5)6)19(25)23-16-9-7-8-10-17(16)27-20(23)26/h7-12,19,24-25H,1-6H3","Oc1c(cc(cc1C(C)(C)C)C(n1c(=S)sc2c1cccc2)O)C(C)(C)C","C22H27N1O2S2",6.466,0,401.148320574,402.155597026,424.137541654,419.182146132,400.141044122,460.16217349]
["BTM177069",null,null,"OXODDEHUDZUAOD-LURWVEBFSA-N","InChI=1S/C28H20N10O12S/c39-17-9-16(30-22(41)12-3-7-14(8-4-12)36-38-20-25(44)33-28(47)34-26(20)45)18(51(48,49)50)10-15(17)29-21(40)11-1-5-13(6-2-11)35-37-19-23(42)31-27(46)32-24(19)43/h1-10,19-20,39H,(H,29,40)(H,30,41)(H,48,49,50)(H2,31,32,42,43,46)(H2,33,34,44,45,47)/b37-35?,38-36+","O=C1N=C(O)C(C(=N1)O)N=Nc1ccc(cc1)C(=O)Nc1cc(c(cc1O)NC(=O)c1ccc(cc1)/N=N/C1C(=NC(=O)N=C1O)O)S(=O)(=O)O","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP2C8;CYP2C9;CYP3A4",122721,"Sodium 2,5-bis[4-[(hexahydro-2,4,6-trioxo-5-pyrimidinyl)azo]benzamido]benzenesulphonate","83221-44-7","IEHHWABHWLEQCC-UHFFFAOYSA-N","OXODDEHUDZUAOD-LURWVEBFSA-N","InChI=1S/C28H20N10O12S/c39-17-9-16(30-22(41)12-3-7-14(8-4-12)36-38-20-25(44)33-28(47)34-26(20)45)18(51(48,49)50)10-15(17)29-21(40)11-1-5-13(6-2-11)35-37-19-23(42)31-27(46)32-24(19)43/h1-10,19-20,39H,(H,29,40)(H,30,41)(H,48,49,50)(H2,31,32,42,43,46)(H2,33,34,44,45,47)/b37-35?,38-36+","O=C1N=C(O)C(C(=N1)O)N=Nc1ccc(cc1)C(=O)Nc1cc(c(cc1O)NC(=O)c1ccc(cc1)/N=N/C1C(=NC(=O)N=C1O)O)S(=O)(=O)O","OXODDEHUDZUAOD-UHFFFAOYSA-N","InChI=1S/C28H20N10O12S/c39-17-9-16(30-22(41)12-3-7-14(8-4-12)36-38-20-25(44)33-28(47)34-26(20)45)18(51(48,49)50)10-15(17)29-21(40)11-1-5-13(6-2-11)35-37-19-23(42)31-27(46)32-24(19)43/h1-10,19-20,39H,(H,29,40)(H,30,41)(H,48,49,50)(H2,31,32,42,43,46)(H2,33,34,44,45,47)","O=C1N=C(O)C(C(=N1)O)N=Nc1ccc(cc1)C(=O)Nc1cc(c(cc1O)NC(=O)c1ccc(cc1)N=NC1C(=NC(=O)N=C1O)O)S(=O)(=O)O","C28H20N10O12S1",2.70999999999999,0,720.09828691,721.105563362,743.08750799,738.132112468,719.091010458,779.112139826]
["BTM177396",null,null,"OYFQQDPWFJGMBB-UHFFFAOYSA-N","InChI=1S/C32H38N2O7S/c1-2-3-4-5-6-7-8-9-10-11-18-41-27-20-26(34-21-12-15-23(16-13-21)42(38,39)40)28-29(30(27)33)32(37)25-19-22(35)14-17-24(25)31(28)36/h12-17,19-20,34-35H,2-11,18,33H2,1H3,(H,38,39,40)","CCCCCCCCCCCCOc1cc(Nc2ccc(cc2)S(=O)(=O)O)c2c(c1N)C(=O)c1c(C2=O)ccc(c1)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP3A4",125192,"Sodium p-[[4-amino-3-(dodecyloxy)-9,10-dihydro-9,10-dioxo-1-anthryl]amino]benzenesulphonate","84559-90-0","IAUGPPADAYOUIB-UHFFFAOYSA-N","OYFQQDPWFJGMBB-UHFFFAOYSA-N","InChI=1S/C32H38N2O7S/c1-2-3-4-5-6-7-8-9-10-11-18-41-27-20-26(34-21-12-15-23(16-13-21)42(38,39)40)28-29(30(27)33)32(37)25-19-22(35)14-17-24(25)31(28)36/h12-17,19-20,34-35H,2-11,18,33H2,1H3,(H,38,39,40)","CCCCCCCCCCCCOc1cc(Nc2ccc(cc2)S(=O)(=O)O)c2c(c1N)C(=O)c1c(C2=O)ccc(c1)O","OYFQQDPWFJGMBB-UHFFFAOYSA-N","InChI=1S/C32H38N2O7S/c1-2-3-4-5-6-7-8-9-10-11-18-41-27-20-26(34-21-12-15-23(16-13-21)42(38,39)40)28-29(30(27)33)32(37)25-19-22(35)14-17-24(25)31(28)36/h12-17,19-20,34-35H,2-11,18,33H2,1H3,(H,38,39,40)","CCCCCCCCCCCCOc1cc(Nc2ccc(cc2)S(=O)(=O)O)c2c(c1N)C(=O)c1c(C2=O)ccc(c1)O","C32H38N2O7S1",7.50799999999999,0,594.239972306,595.247248758,617.229193386,612.273797864,593.232695854,653.253825221999]
["BTM177728",null,null,"OYYGSWPMKZLXRL-UHFFFAOYSA-N","InChI=1S/C12H18N2O/c1-10-2-3-12(8-11(10)9-15)14-6-4-13-5-7-14/h2-3,8,13,15H,4-7,9H2,1H3","OCc1cc(ccc1C)N1CCNCC1","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",1594,"1-(3,4-Xylyl)piperazine","1014-05-7","SFLNVAVCCYTHCQ-UHFFFAOYSA-N","OYYGSWPMKZLXRL-UHFFFAOYSA-N","InChI=1S/C12H18N2O/c1-10-2-3-12(8-11(10)9-15)14-6-4-13-5-7-14/h2-3,8,13,15H,4-7,9H2,1H3","OCc1cc(ccc1C)N1CCNCC1","OYYGSWPMKZLXRL-UHFFFAOYSA-N","InChI=1S/C12H18N2O/c1-10-2-3-12(8-11(10)9-15)14-6-4-13-5-7-14/h2-3,8,13,15H,4-7,9H2,1H3","OCc1cc(ccc1C)N1CCNCC1","C12H18N2O1",1.381,0,206.141913216,207.149189668,229.131134296,224.175738774,205.134636764,265.155766132]
["BTM178060",null,null,"OZPRKHDIVJTFOW-HTQJGULXSA-N","InChI=1S/C38H30N6O16S4/c1-60-31-18-27(62(51,52)53)8-11-30(31)42-44-35-33(64(57,58)59)17-22-14-24(6-10-29(22)37(35)46)40-38(47)39-23-5-9-28-21(13-23)16-32(63(54,55)56)34(36(28)45)43-41-25-4-2-20-15-26(61(48,49)50)7-3-19(20)12-25/h2-18,34-35,37,46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b43-41?,44-42+","COc1cc(ccc1/N=N/C1C(O)c2ccc(cc2C=C1S(=O)(=O)O)NC(=O)Nc1ccc2c(c1)C=C(C(C2=O)N=Nc1ccc2c(c1)ccc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O","BTMR1171","Reduction of ketone to alcohol","CYP2C9",138127,"4-hydroxy-7-[[[[5-hydroxy-6-[(2-methoxy-4-sulphophenyl)azo]-7-sulpho-2-naphthyl]amino]carbonyl]amino]-3-[(6-sulpho-2-naphthyl)azo]naphthalene-2-sulphonic acid","94022-36-3","UZRSVWHCFBXGAW-UHFFFAOYSA-N","OZPRKHDIVJTFOW-HTQJGULXSA-N","InChI=1S/C38H30N6O16S4/c1-60-31-18-27(62(51,52)53)8-11-30(31)42-44-35-33(64(57,58)59)17-22-14-24(6-10-29(22)37(35)46)40-38(47)39-23-5-9-28-21(13-23)16-32(63(54,55)56)34(36(28)45)43-41-25-4-2-20-15-26(61(48,49)50)7-3-19(20)12-25/h2-18,34-35,37,46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b43-41?,44-42+","COc1cc(ccc1/N=N/C1C(O)c2ccc(cc2C=C1S(=O)(=O)O)NC(=O)Nc1ccc2c(c1)C=C(C(C2=O)N=Nc1ccc2c(c1)ccc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O","OZPRKHDIVJTFOW-UHFFFAOYSA-N","InChI=1S/C38H30N6O16S4/c1-60-31-18-27(62(51,52)53)8-11-30(31)42-44-35-33(64(57,58)59)17-22-14-24(6-10-29(22)37(35)46)40-38(47)39-23-5-9-28-21(13-23)16-32(63(54,55)56)34(36(28)45)43-41-25-4-2-20-15-26(61(48,49)50)7-3-19(20)12-25/h2-18,34-35,37,46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)","COc1cc(ccc1N=NC1C(O)c2ccc(cc2C=C1S(=O)(=O)O)NC(=O)Nc1ccc2c(c1)C=C(C(C2=O)N=Nc1ccc2c(c1)ccc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O","C38H30N6O16S4",1.002,0,954.06011186,955.067388312,977.04933294,972.093937418,953.052835408,1013.07396477599]
["BTM178391",null,null,"PAHNCWWLSXDNHF-UHFFFAOYSA-N","InChI=1S/C16H12ClF4N3O5/c1-2-22(7-9-10(18)3-4-13(25)14(9)17)15-11(23(26)27)5-8(16(19,20)21)6-12(15)24(28)29/h3-6,25H,2,7H2,1H3","CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)Cc1c(F)ccc(c1Cl)O","BTMR1041;BTMR1040","Hydroxylation of aromatic carbon para to halide group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2E1;CYP3A4;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6",93112,"Flumetralin","62924-70-3","PWNAWOCHVWERAR-UHFFFAOYSA-N","PAHNCWWLSXDNHF-UHFFFAOYSA-N","InChI=1S/C16H12ClF4N3O5/c1-2-22(7-9-10(18)3-4-13(25)14(9)17)15-11(23(26)27)5-8(16(19,20)21)6-12(15)24(28)29/h3-6,25H,2,7H2,1H3","CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)ccc(c1Cl)O","PAHNCWWLSXDNHF-UHFFFAOYSA-N","InChI=1S/C16H12ClF4N3O5/c1-2-22(7-9-10(18)3-4-13(25)14(9)17)15-11(23(26)27)5-8(16(19,20)21)6-12(15)24(28)29/h3-6,25H,2,7H2,1H3","CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)ccc(c1Cl)O","C16H12Cl1F4N3O5",5.45,0,437.040161024,438.047437476,460.029382104,455.073986582,436.032884572,496.054013939999]
["BTM178722",null,null,"PAYOKMFEHSMTDL-UHFFFAOYSA-N","InChI=1S/C11H14N2O3/c1-2-11(9(12)14,10(13)15)6-4-3-5-7-8(6)16-7/h3-5,7-8H,2H2,1H3,(H2,12,14)(H2,13,15)","CCC(C1=CC=CC2C1O2)(C(=N)O)C(=N)O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",111639,"2-Phenyl-2-ethylmalondiamide","7206-76-0","JFZHPFOXAAIUMB-UHFFFAOYSA-N","PAYOKMFEHSMTDL-UHFFFAOYSA-N","InChI=1S/C11H14N2O3/c1-2-11(9(12)14,10(13)15)6-4-3-5-7-8(6)16-7/h3-5,7-8H,2H2,1H3,(H2,12,14)(H2,13,15)","CCC(C1=CC=CC2C1O2)(C(=N)O)C(=N)O","PAYOKMFEHSMTDL-UHFFFAOYSA-N","InChI=1S/C11H14N2O3/c1-2-11(9(12)14,10(13)15)6-4-3-5-7-8(6)16-7/h3-5,7-8H,2H2,1H3,(H2,12,14)(H2,13,15)","CCC(C1=CC=CC2C1O2)(C(=N)O)C(=N)O","C11H14N2O3",1.16,0,222.100442328,223.10771878,245.089663408,240.134267886,221.093165876,281.114295244]
["BTM178743",null,null,"PAZIKRGKLMMNLA-UHFFFAOYSA-N","InChI=1S/C17H23Cl3O4/c1-5-17(22,8-10(2)3)9-23-16(21)11(4)24-15-7-13(19)12(18)6-14(15)20/h6-7,10-11,22H,5,8-9H2,1-4H3","CCC(CC(C)C)(COC(=O)C(Oc1cc(Cl)c(cc1Cl)Cl)C)O","BTMR0053","Hydroxylation of alkyl methine","CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP3A4",77242,"Silvex, isooctyl (2-ethyl-4-methylpentyl) ester","53404-10-7","FHZWKJQPDFHFTI-UHFFFAOYSA-N","PAZIKRGKLMMNLA-UHFFFAOYSA-N","InChI=1S/C17H23Cl3O4/c1-5-17(22,8-10(2)3)9-23-16(21)11(4)24-15-7-13(19)12(18)6-14(15)20/h6-7,10-11,22H,5,8-9H2,1-4H3","CCC(CC(C)C)(COC(=O)C(Oc1cc(Cl)c(cc1Cl)Cl)C)O","PAZIKRGKLMMNLA-UHFFFAOYSA-N","InChI=1S/C17H23Cl3O4/c1-5-17(22,8-10(2)3)9-23-16(21)11(4)24-15-7-13(19)12(18)6-14(15)20/h6-7,10-11,22H,5,8-9H2,1-4H3","CCC(CC(C)C)(COC(=O)C(Oc1cc(Cl)c(cc1Cl)Cl)C)O","C17H23Cl3O4",5.993,0,396.066192346,397.073468798,419.055413426,414.100017904,395.058915894,455.080045262]
["BTM179076",null,null,"PBSFFXJWIWRPKH-UHFFFAOYSA-N","InChI=1S/C9H6Cl2N4O3S/c10-7-12-8(11)14-9(13-7)15-19(16,17)5-3-1-2-4-6(5)18-4/h1-4,6H,(H,12,13,14,15)","Clc1nc(nc(n1)Cl)NS(=O)(=O)C1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",51686,"N-(4,6-Dichloro-1,3,5-triazin-2-yl)benzenesulphonamide","30369-89-2","ALNLGFPQRQFZBP-UHFFFAOYSA-N","PBSFFXJWIWRPKH-UHFFFAOYSA-N","InChI=1S/C9H6Cl2N4O3S/c10-7-12-8(11)14-9(13-7)15-19(16,17)5-3-1-2-4-6(5)18-4/h1-4,6H,(H,12,13,14,15)","Clc1nc(nc(n1)Cl)NS(=O)(=O)C1=CC=CC2C1O2","PBSFFXJWIWRPKH-UHFFFAOYSA-N","InChI=1S/C9H6Cl2N4O3S/c10-7-12-8(11)14-9(13-7)15-19(16,17)5-3-1-2-4-6(5)18-4/h1-4,6H,(H,12,13,14,15)","Clc1nc(nc(n1)Cl)NS(=O)(=O)C1=CC=CC2C1O2","C9H6Cl2N4O3S1",0.023,0,319.953766242,320.961042694,342.942987322,337.9875918,318.94648979,378.967619157999]
["BTM179410",null,null,"PCKUQXFQZRTVDV-UHFFFAOYSA-N","InChI=1S/C17H17NO6S/c1-2-23-17(22)13-8-11(18-16(21)15-4-3-7-25-15)5-6-14(13)24-10-12(20)9-19/h3-9,12,20H,2,10H2,1H3,(H,18,21)","CCOC(=O)c1cc(ccc1OCC(C=O)O)NC(=O)c1cccs1","BTMR1140","N-Dealkylation of acyclic secondary amine","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",132150,"tienoxolol","90055-97-3","PHMRLCQEIQGCHH-UHFFFAOYSA-N","PCKUQXFQZRTVDV-UHFFFAOYSA-N","InChI=1S/C17H17NO6S/c1-2-23-17(22)13-8-11(18-16(21)15-4-3-7-25-15)5-6-14(13)24-10-12(20)9-19/h3-9,12,20H,2,10H2,1H3,(H,18,21)","CCOC(=O)c1cc(ccc1OCC(C=O)O)NC(=O)c1cccs1","PCKUQXFQZRTVDV-UHFFFAOYSA-N","InChI=1S/C17H17NO6S/c1-2-23-17(22)13-8-11(18-16(21)15-4-3-7-25-15)5-6-14(13)24-10-12(20)9-19/h3-9,12,20H,2,10H2,1H3,(H,18,21)","CCOC(=O)c1cc(ccc1OCC(C=O)O)NC(=O)c1cccs1","C17H17N1O6S1",1.51899999999999,0,363.077658004,364.084934456,386.066879084,381.111483562,362.070381552,422.091510919999]
["BTM179737","[3-methoxy-4-(phenylmethoxy)phenyl]methanol","33693-48-0","PDBXFVPMVYQICB-UHFFFAOYSA-N","InChI=1S/C15H16O3/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3","COc1cc(CO)ccc1OCc1ccccc1","BTMR1172","Reduction of aldehyde to alcohol","CYP3A4",41550,"Benzylvanillin","2426-87-1","JSHLOPGSDZTEGQ-UHFFFAOYSA-N","PDBXFVPMVYQICB-UHFFFAOYSA-N","InChI=1S/C15H16O3/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3","COc1cc(CO)ccc1OCc1ccccc1","PDBXFVPMVYQICB-UHFFFAOYSA-N","InChI=1S/C15H16O3/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3","COc1cc(CO)ccc1OCc1ccccc1","C15H16O3",2.483,0,244.109944372,245.117220824,267.099165452,262.14376993,243.10266792,303.123797288]
["BTM180068",null,null,"PDTSAPDWXXWTGR-OCOZRVBESA-N","InChI=1S/C22H24N6O10/c1-13(29)23-16-11-19(26(8-6-21(31)37-2)9-7-22(32)38-3)20(30)12-17(16)25-24-15-5-4-14(27(33)34)10-18(15)28(35)36/h4-5,10-12,30H,6-9H2,1-3H3,(H,23,29)/b25-24+","COC(=O)CCN(c1cc(N=C(O)C)c(cc1O)/N=N/c1ccc(cc1N(=O)=O)N(=O)=O)CCC(=O)OC","BTMR1047;BTMR1036;BTMR1048;BTMR0052;BTMR1131","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of anilide;Hydroxylation of benzene on carbon para to strongly electron donating group;O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2A6;CYP2C19","109503;91614",".beta.-Alanine, N-[3-(acetylamino)-4-[(2,4-dinitrophenyl)azo]phenyl]-N-(3-methoxy-3-oxopropyl)-, methyl ester;.beta.-Alanine, N-[5-(acetylamino)-4-[(2,4-dinitrophenyl)azo]-2-methoxyphenyl]-N-(3-methoxy-3-oxopropyl)-, methyl ester","70729-65-6;62072-81-5","FIIPIQBWGBRMTN-UHFFFAOYSA-N;PRXVOZRQJNSLIB-UHFFFAOYSA-N","PDTSAPDWXXWTGR-OCOZRVBESA-N","InChI=1S/C22H24N6O10/c1-13(29)23-16-11-19(26(8-6-21(31)37-2)9-7-22(32)38-3)20(30)12-17(16)25-24-15-5-4-14(27(33)34)10-18(15)28(35)36/h4-5,10-12,30H,6-9H2,1-3H3,(H,23,29)/b25-24+","COC(=O)CCN(c1cc(N=C(O)C)c(cc1O)/N=N/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCC(=O)OC","PDTSAPDWXXWTGR-UHFFFAOYSA-N","InChI=1S/C22H24N6O10/c1-13(29)23-16-11-19(26(8-6-21(31)37-2)9-7-22(32)38-3)20(30)12-17(16)25-24-15-5-4-14(27(33)34)10-18(15)28(35)36/h4-5,10-12,30H,6-9H2,1-3H3,(H,23,29)","COC(=O)CCN(c1cc(N=C(O)C)c(cc1O)N=Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCC(=O)OC","C22H24N6O10",3.005,0,532.155391028,533.16266748,555.144612108,550.189216586,531.148114576,591.169243944]
["BTM180394",null,null,"PEJYKTJNMCUTTF-UHFFFAOYSA-N","InChI=1S/C13H8ClN3O2/c14-9-2-1-3-10(18)11(9)13-16-12(17-19-13)8-4-6-15-7-5-8/h1-7,18H","Oc1cccc(c1c1onc(n1)c1ccncc1)Cl","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",47104,"pifexole","27199-40-2","YXVGPSQAIBDQJD-UHFFFAOYSA-N","PEJYKTJNMCUTTF-UHFFFAOYSA-N","InChI=1S/C13H8ClN3O2/c14-9-2-1-3-10(18)11(9)13-16-12(17-19-13)8-4-6-15-7-5-8/h1-7,18H","Oc1cccc(c1c1onc(n1)c1ccncc1)Cl","PEJYKTJNMCUTTF-UHFFFAOYSA-N","InChI=1S/C13H8ClN3O2/c14-9-2-1-3-10(18)11(9)13-16-12(17-19-13)8-4-6-15-7-5-8/h1-7,18H","Oc1cccc(c1c1onc(n1)c1ccncc1)Cl","C13H8Cl1N3O2",3.068,0,273.030504236,274.037780688,296.019725316,291.064329794,272.023227784,332.044357152]
["BTM180728",null,null,"PFCZTKWUDPDATH-UHFFFAOYSA-N","InChI=1S/C22H35NO3/c1-6-8-9-16(7-2)14-23-18(24)17-20(5)10-12-21(13-11-20,15(3)4)22(17,26)19(23)25/h10,12,15-17,26H,6-9,11,13-14H2,1-5H3","CCCCC(CN1C(=O)C2C(C1=O)(O)C1(CCC2(C)C=C1)C(C)C)CC","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP3A4",15738,"N-(2-ETHYLHEXYL)-1-ISOPROPYL-4-METHYLBICYCLO[2,2","13358-11-7","MVKYQJHRHHQPDM-UHFFFAOYSA-N","PFCZTKWUDPDATH-UHFFFAOYSA-N","InChI=1S/C22H35NO3/c1-6-8-9-16(7-2)14-23-18(24)17-20(5)10-12-21(13-11-20,15(3)4)22(17,26)19(23)25/h10,12,15-17,26H,6-9,11,13-14H2,1-5H3","CCCCC(CN1C(=O)C2C(C1=O)(O)C1(CCC2(C)C=C1)C(C)C)CC","PFCZTKWUDPDATH-UHFFFAOYSA-N","InChI=1S/C22H35NO3/c1-6-8-9-16(7-2)14-23-18(24)17-20(5)10-12-21(13-11-20,15(3)4)22(17,26)19(23)25/h10,12,15-17,26H,6-9,11,13-14H2,1-5H3","CCCCC(CN1C(=O)C2C(C1=O)(O)C1(CCC2(C)C=C1)C(C)C)CC","C22H35N1O3",4.812,0,361.26169399,362.268970442,384.25091507,379.295519548,360.254417538,420.275546906]
["BTM181060",null,null,"PFWUPUHNGKGXDB-UHFFFAOYSA-N","InChI=1S/C14H11ClFNO5/c15-8-5-11(16)13(17-6-8)22-10-3-1-9(2-4-10)21-12(7-18)14(19)20/h1-6,12,18H,7H2,(H,19,20)","OCC(C(=O)O)Oc1ccc(cc1)Oc1ncc(cc1F)Cl","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",7904,"Propanoic acid, 2-[4[[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]- (2R)- (metabolite of clodinafop-propargyl)","114420-56-3","YUIKUTLBPMDDNQ-UHFFFAOYSA-N","PFWUPUHNGKGXDB-UHFFFAOYSA-N","InChI=1S/C14H11ClFNO5/c15-8-5-11(16)13(17-6-8)22-10-3-1-9(2-4-10)21-12(7-18)14(19)20/h1-6,12,18H,7H2,(H,19,20)","OCC(C(=O)O)Oc1ccc(cc1)Oc1ncc(cc1F)Cl","PFWUPUHNGKGXDB-UHFFFAOYSA-N","InChI=1S/C14H11ClFNO5/c15-8-5-11(16)13(17-6-8)22-10-3-1-9(2-4-10)21-12(7-18)14(19)20/h1-6,12,18H,7H2,(H,19,20)","OCC(C(=O)O)Oc1ccc(cc1)Oc1ncc(cc1F)Cl","C14H11Cl1F1N1O5",2.453,0,327.030978372,328.038254824,350.020199452,345.06480393,326.02370192,386.044831287999]
["BTM181388",null,null,"PGNSBPVHKUSONT-ZHACJKMWSA-N","InChI=1S/C38H50F17N3O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-64-29(60)57-26-23-27(28(59)22-25(26)2)58-30(61)65-21-19-56-24-66(62,63)38(54,55)36(49,50)34(45,46)32(41,42)31(39,40)33(43,44)35(47,48)37(51,52)53/h10-11,22-23,56,59H,3-9,12-21,24H2,1-2H3,(H,57,60)(H,58,61)/b11-10+","CCCCCCCC/C=C/CCCCCCCCOC(=Nc1cc(N=C(OCCNCS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)c(cc1C)O)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C9;CYP2D6;CYP3A4",140597,"Carbamic acid, [5-[[[2-[[(heptadecafluorooctyl)sulfonyl]methylamino]ethoxy] carbonyl]amino]-2-methylphenyl]-, 9-octadecenyl ester, (Z)- (DSL, AICS)","94313-84-5","KYCJOIBTYDJNPD-UHFFFAOYSA-N","PGNSBPVHKUSONT-ZHACJKMWSA-N","InChI=1S/C38H50F17N3O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-64-29(60)57-26-23-27(28(59)22-25(26)2)58-30(61)65-21-19-56-24-66(62,63)38(54,55)36(49,50)34(45,46)32(41,42)31(39,40)33(43,44)35(47,48)37(51,52)53/h10-11,22-23,56,59H,3-9,12-21,24H2,1-2H3,(H,57,60)(H,58,61)/b11-10+","CCCCCCCC/C=C/CCCCCCCCOC(=Nc1cc(N=C(OCCNCS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)c(cc1C)O)O","PGNSBPVHKUSONT-UHFFFAOYSA-N","InChI=1S/C38H50F17N3O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-64-29(60)57-26-23-27(28(59)22-25(26)2)58-30(61)65-21-19-56-24-66(62,63)38(54,55)36(49,50)34(45,46)32(41,42)31(39,40)33(43,44)35(47,48)37(51,52)53/h10-11,22-23,56,59H,3-9,12-21,24H2,1-2H3,(H,57,60)(H,58,61)","CCCCCCCCC=CCCCCCCCCOC(=Nc1cc(N=C(OCCNCS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)c(cc1C)O)O","C38H50F17N3O7S1",16.336,0,1015.3098011,1016.317077552,1038.29902218,1033.343626658,1014.302524648,1074.32365401599]
["BTM181720",null,null,"PHGPZJHGSRZJJO-UHFFFAOYSA-N","InChI=1S/C25H28BrFO7/c1-12(28)33-11-19(30)25(34-13(2)29)8-6-16-14-9-18(27)20-22(32)21(31)17(26)10-23(20,3)15(14)5-7-24(16,25)4/h5,10,14,16,18,32H,6-9,11H2,1-4H3","CC(=O)OC1(CCC2C1(C)CC=C1C2CC(C2=C(C(=O)C(=CC12C)Br)O)F)C(=O)COC(=O)C","BTMR0400;BTMR1055","4-Hydroxylation of sterol;Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4",84337,"2-bromo-6ß-fluoro-17,21-dihydroxypregna-1,4,9(11)-triene-3,20-dione 17,21-di(acetate)","57808-78-3","MCBUGZFLZRBBKP-UHFFFAOYSA-N","FTOPPILNHKYSKZ-UHFFFAOYSA-N","InChI=1S/C25H28BrFO7/c1-12(28)33-11-19(30)25(34-13(2)29)8-6-16-14-9-18(27)20-22(32)21(31)17(26)10-23(20,3)15(14)5-7-24(16,25)4/h5,10,14,16,18,20H,6-9,11H2,1-4H3","CC(=O)OC1(CCC2C1(C)CC=C1C2CC(C2C1(C)C=C(Br)C(=O)C2=O)F)C(=O)COC(=O)C","FTOPPILNHKYSKZ-UHFFFAOYSA-N","InChI=1S/C25H28BrFO7/c1-12(28)33-11-19(30)25(34-13(2)29)8-6-16-14-9-18(27)20-22(32)21(31)17(26)10-23(20,3)15(14)5-7-24(16,25)4/h5,10,14,16,18,20H,6-9,11H2,1-4H3","CC(=O)OC1(CCC2C1(C)CC=C1C2CC(C2C1(C)C=C(Br)C(=O)C2=O)F)C(=O)COC(=O)C","C25H28Br1F1O7",2.88199999999999,0,538.100244336,539.107520788,561.089465416,556.134069894,537.092967884,597.114097252]
["BTM182053",null,null,"PHYGGGJXYOTJGQ-BYMSKALGSA-N","InChI=1S/C22H18N4O7S2/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30/h1-13,20,22,27H,(H,28,29,30)(H,31,32,33)/b24-23+,26-25?","OC1C=Cc2c(C1N=Nc1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2","BTMR1171","Reduction of ketone to alcohol","CYP2C9",66190,"Sodium 6-(2-hydroxynaphthylazo)-3,4'-azodibenzenesulphonate","4196-99-0","UWNBJUYMRIBEMW-UHFFFAOYSA-N","PHYGGGJXYOTJGQ-BYMSKALGSA-N","InChI=1S/C22H18N4O7S2/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30/h1-13,20,22,27H,(H,28,29,30)(H,31,32,33)/b24-23+,26-25?","OC1C=Cc2c(C1N=Nc1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2","PHYGGGJXYOTJGQ-UHFFFAOYSA-N","InChI=1S/C22H18N4O7S2/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30/h1-13,20,22,27H,(H,28,29,30)(H,31,32,33)","OC1C=Cc2c(C1N=Nc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)cccc2","C22H18N4O7S2",2.973,0,514.061690416,515.068966868,537.050911496,532.095515974,513.054413964,573.075543331999]
["BTM182384",null,null,"PIPIVUBPWDLHDS-UHFFFAOYSA-N","InChI=1S/C14H10Cl4O/c15-9-4-2-1-3-7(9)11(14(17)18)8-5-6-10(16)13-12(8)19-13/h1-6,11-14H","ClC(C(c1ccccc1Cl)C1=CC=C(C2C1O2)Cl)Cl","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",76437,"1,1-Dichloro-2-(o-chlorophenyl)- 2-(p-chlorophenyl)ethane","53-19-0","JWBOIMRXGHLCPP-UHFFFAOYSA-N","PIPIVUBPWDLHDS-UHFFFAOYSA-N","InChI=1S/C14H10Cl4O/c15-9-4-2-1-3-7(9)11(14(17)18)8-5-6-10(16)13-12(8)19-13/h1-6,11-14H","ClC(C(c1ccccc1Cl)C1=CC=C(C2C1O2)Cl)Cl","PIPIVUBPWDLHDS-UHFFFAOYSA-N","InChI=1S/C14H10Cl4O/c15-9-4-2-1-3-7(9)11(14(17)18)8-5-6-10(16)13-12(8)19-13/h1-6,11-14H","ClC(C(c1ccccc1Cl)C1=CC=C(C2C1O2)Cl)Cl","C14H10Cl4O1",3.901,0,333.94857578,334.955852232,356.93779686,351.982401338,332.941299328,392.962428695999]
["BTM182718","2-(chloromethyl)-5-methylphenol","7405-11-0","PJGQFSPUUDQIJM-UHFFFAOYSA-N","InChI=1S/C8H9ClO/c1-6-2-3-7(5-9)8(10)4-6/h2-4,10H,5H2,1H3","ClCc1ccc(cc1O)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP3A4",3379,"4-Methylbenzyl chloride","104-82-5","DMHZDOTYAVHSEH-UHFFFAOYSA-N","PJGQFSPUUDQIJM-UHFFFAOYSA-N","InChI=1S/C8H9ClO/c1-6-2-3-7(5-9)8(10)4-6/h2-4,10H,5H2,1H3","ClCc1ccc(cc1O)C","PJGQFSPUUDQIJM-UHFFFAOYSA-N","InChI=1S/C8H9ClO/c1-6-2-3-7(5-9)8(10)4-6/h2-4,10H,5H2,1H3","ClCc1ccc(cc1O)C","C8H9Cl1O1",2.516,0,156.034192618,157.04146907,179.023413698,174.068018176,155.026916166,215.048045533999]
["BTM182739",null,null,"PJHYTECJBFMXPE-GHVJWSGMSA-N","InChI=1S/C19H19N5O4S2/c1-30(27,28)15-7-8-16-17(11-15)29-19(21-16)23-22-13-3-5-14(6-4-13)24(10-2-9-20)18(26)12-25/h3-8,11,18,25-26H,2,10,12H2,1H3/b23-22+","OCC(N(c1ccc(cc1)/N=N/c1nc2c(s1)cc(cc2)S(=O)(=O)C)CCC#N)O","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2C19;CYP2D6",41395,"3-[(2-hydroxyethyl)[4-[[6-(methylsulphonyl)benzothiazol-2-yl]azo]phenyl]amino]propiononitrile","24170-48-7","ZDFGMUPYJLPKGD-UHFFFAOYSA-N","PJHYTECJBFMXPE-GHVJWSGMSA-N","InChI=1S/C19H19N5O4S2/c1-30(27,28)15-7-8-16-17(11-15)29-19(21-16)23-22-13-3-5-14(6-4-13)24(10-2-9-20)18(26)12-25/h3-8,11,18,25-26H,2,10,12H2,1H3/b23-22+","OCC(N(c1ccc(cc1)/N=N/c1nc2c(s1)cc(cc2)S(=O)(=O)C)CCC#N)O","PJHYTECJBFMXPE-UHFFFAOYSA-N","InChI=1S/C19H19N5O4S2/c1-30(27,28)15-7-8-16-17(11-15)29-19(21-16)23-22-13-3-5-14(6-4-13)24(10-2-9-20)18(26)12-25/h3-8,11,18,25-26H,2,10,12H2,1H3","OCC(N(c1ccc(cc1)N=Nc1nc2c(s1)cc(cc2)S(=O)(=O)C)CCC#N)O","C19H19N5O4S2",1.688,0,445.087845598,446.09512205,468.077066678,463.121671156,444.080569146,504.101698513999]
["BTM183071",null,null,"PJZZGRZZWPJYSB-OLXKXRHDSA-N","InChI=1S/C30H23N11O11S2/c31-20-12-21(32)23(13-22(20)36-34-16-2-1-3-19(10-16)53(47,48)49)37-35-17-6-9-27(54(50,51)52)24(11-17)38-40-28-29(43)25(14-26(42)30(28)44)39-33-15-4-7-18(8-5-15)41(45)46/h1-14,25,28,42H,31-32H2,(H,47,48,49)(H,50,51,52)/b36-34-,37-35+,39-33?,40-38?","O=C1C(=CC(C(=O)C1N=Nc1cc(/N=N/c2cc(/N=N\\c3cccc(c3)S(=O)(=O)O)c(cc2N)N)ccc1S(=O)(=O)O)N=Nc1ccc(cc1)N(=O)=O)O","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4",95965,"Disodium 4-[[2,4-diamino-5-[(3-sulphonatophenyl)azo]phenyl]azo]-2-[[2,6-dihydroxy-3-[(4-nitrophenyl)azo]phenyl]azo]benzenesulphonate","6428-27-9","MUKDSPAHSXBGOT-UHFFFAOYSA-N","JEOBUMYTAACXET-OLXKXRHDSA-N","InChI=1S/C30H23N11O11S2/c31-20-12-21(32)23(13-22(20)36-34-16-2-1-3-19(10-16)53(47,48)49)37-35-17-6-9-27(54(50,51)52)24(11-17)38-40-28-29(43)25(14-26(42)30(28)44)39-33-15-4-7-18(8-5-15)41(45)46/h1-13,25,28H,14,31-32H2,(H,47,48,49)(H,50,51,52)/b36-34-,37-35+,39-33?,40-38?","O=C1C(=O)CC(C(=O)C1N=Nc1cc(/N=N/c2cc(/N=N\\c3cccc(c3)S(=O)(=O)O)c(cc2N)N)ccc1S(=O)(=O)O)N=Nc1ccc(cc1)[N+](=O)[O-]","JEOBUMYTAACXET-UHFFFAOYSA-N","InChI=1S/C30H23N11O11S2/c31-20-12-21(32)23(13-22(20)36-34-16-2-1-3-19(10-16)53(47,48)49)37-35-17-6-9-27(54(50,51)52)24(11-17)38-40-28-29(43)25(14-26(42)30(28)44)39-33-15-4-7-18(8-5-15)41(45)46/h1-13,25,28H,14,31-32H2,(H,47,48,49)(H,50,51,52)","O=C1C(=O)CC(C(=O)C1N=Nc1cc(N=Nc2cc(N=Nc3cccc(c3)S(=O)(=O)O)c(cc2N)N)ccc1S(=O)(=O)O)N=Nc1ccc(cc1)[N+](=O)[O-]","C30H23N11O11S2",2.421,0,777.101992126,778.109268578,800.091213206,795.135817684,776.094715674,836.115845041999]
["BTM183401",null,null,"PKSVDHKLNAHMSJ-UHFFFAOYSA-N","InChI=1S/C24H31NO3/c1-5-13-22(6-2)28-24(20-14-9-7-10-15-20,21-16-11-8-12-17-21)23(26)27-19-18-25(3)4/h6-12,14-17,22H,2,5,13,18-19H2,1,3-4H3","CCCC(OC(c1ccccc1)(c1ccccc1)C(=O)OCCN(C)C)C=C","BTMR1190","Terminal desaturation","CYP1A2;CYP2D6;CYP3A4",55301,"Benzeneacetic acid, ?-(2-ethylbutoxy)-?-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride","3321-06-0","UDUXZOBMNQFDCP-UHFFFAOYSA-N","PKSVDHKLNAHMSJ-UHFFFAOYSA-N","InChI=1S/C24H31NO3/c1-5-13-22(6-2)28-24(20-14-9-7-10-15-20,21-16-11-8-12-17-21)23(26)27-19-18-25(3)4/h6-12,14-17,22H,2,5,13,18-19H2,1,3-4H3","CCCC(OC(c1ccccc1)(c1ccccc1)C(=O)OCCN(C)C)C=C","PKSVDHKLNAHMSJ-UHFFFAOYSA-N","InChI=1S/C24H31NO3/c1-5-13-22(6-2)28-24(20-14-9-7-10-15-20,21-16-11-8-12-17-21)23(26)27-19-18-25(3)4/h6-12,14-17,22H,2,5,13,18-19H2,1,3-4H3","CCCC(OC(c1ccccc1)(c1ccccc1)C(=O)OCCN(C)C)C=C","C24H31N1O3",5.186,0,381.230393862,382.237670314,404.219614942,399.26421942,380.22311741,440.244246778]
["BTM183730",null,null,"PLKBNCSQMUQVBB-UHFFFAOYSA-N","InChI=1S/C6H11BrO3/c7-4-2-1-3-5(8)6(9)10/h5,8H,1-4H2,(H,9,10)","BrCCCCC(C(=O)O)O","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP2B6;CYP2C9",66568,"6-bromohexanoic acid","4224-70-8","NVRVNSHHLPQGCU-UHFFFAOYSA-N","PLKBNCSQMUQVBB-UHFFFAOYSA-N","InChI=1S/C6H11BrO3/c7-4-2-1-3-5(8)6(9)10/h5,8H,1-4H2,(H,9,10)","BrCCCCC(C(=O)O)O","PLKBNCSQMUQVBB-UHFFFAOYSA-N","InChI=1S/C6H11BrO3/c7-4-2-1-3-5(8)6(9)10/h5,8H,1-4H2,(H,9,10)","BrCCCCC(C(=O)O)O","C6H11Br1O3",1.163,0,209.989157112,210.996433564,232.978378192,228.02298267,208.98188066,269.003010027999]
["BTM184061",null,null,"PMBPIMDLCGRDSP-UHFFFAOYSA-N","InChI=1S/C24H26O/c1-4-18-13-14-20(16(2)19-9-6-5-7-10-19)15-22(18)17(3)21-11-8-12-23-24(21)25-23/h5-17,23-24H,4H2,1-3H3","CCc1ccc(cc1C(C1=CC=CC2C1O2)C)C(c1ccccc1)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2E1;CYP3A4",124780,"1-ethyl-2,4-bis(1-phenylethyl)benzene","84255-48-1","OYKXYXMSGIHYFD-UHFFFAOYSA-N","PMBPIMDLCGRDSP-UHFFFAOYSA-N","InChI=1S/C24H26O/c1-4-18-13-14-20(16(2)19-9-6-5-7-10-19)15-22(18)17(3)21-11-8-12-23-24(21)25-23/h5-17,23-24H,4H2,1-3H3","CCc1ccc(cc1C(C1=CC=CC2C1O2)C)C(c1ccccc1)C","PMBPIMDLCGRDSP-UHFFFAOYSA-N","InChI=1S/C24H26O/c1-4-18-13-14-20(16(2)19-9-6-5-7-10-19)15-22(18)17(3)21-11-8-12-23-24(21)25-23/h5-17,23-24H,4H2,1-3H3","CCc1ccc(cc1C(C1=CC=CC2C1O2)C)C(c1ccccc1)C","C24H26O1",5.775,0,330.198365452,331.205641904,353.187586532,348.23219101,329.191089,389.212218368]
["BTM184390",null,null,"PMTHPVJYZPOJDK-UHFFFAOYSA-N","InChI=1S/C18H20NO2/c1-19(2)17-18(16(20)13-21-17,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,20H,13H2,1-2H3/q+1","OC1C[O+]=C(C1(c1ccccc1)c1ccccc1)N(C)C","BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2",61412,"(dihydro-3,3-diphenyl-3H-furan-2-ylidene)dimethylammonium bromide","37743-18-3","LFTJLBZHKDXXBN-UHFFFAOYSA-N","PMTHPVJYZPOJDK-UHFFFAOYSA-N","InChI=1S/C18H20NO2/c1-19(2)17-18(16(20)13-21-17,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,20H,13H2,1-2H3/q+1","OC1C[O+]=C(C1(c1ccccc1)c1ccccc1)N(C)C","PMTHPVJYZPOJDK-UHFFFAOYSA-N","InChI=1S/C18H20NO2/c1-19(2)17-18(16(20)13-21-17,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,20H,13H2,1-2H3/q+1","OC1C[O+]=C(C1(c1ccccc1)c1ccccc1)N(C)C","C18H20N1O2",2.738,1,282.14940389,283.156680342,305.13862497,300.183229448,281.142127438,341.163256806]
["BTM184721",null,null,"PNMQFUHTQBTRKI-UHFFFAOYSA-N","InChI=1S/C16H16ClNO3S2/c1-23(20,21)12-4-6-15-14(10-12)18(8-2-7-17)13-5-3-11(19)9-16(13)22-15/h3-6,9-10,19H,2,7-8H2,1H3","ClCCCN1c2cc(ccc2Sc2c1ccc(c2)O)S(=O)(=O)C","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",64201,"10-(3-chloropropyl)-2-(methylsulphonyl)-10H-phenothiazine","40051-30-7","QQAJFUSAULHWQR-UHFFFAOYSA-N","PNMQFUHTQBTRKI-UHFFFAOYSA-N","InChI=1S/C16H16ClNO3S2/c1-23(20,21)12-4-6-15-14(10-12)18(8-2-7-17)13-5-3-11(19)9-16(13)22-15/h3-6,9-10,19H,2,7-8H2,1H3","ClCCCN1c2cc(ccc2Sc2c1ccc(c2)O)S(=O)(=O)C","PNMQFUHTQBTRKI-UHFFFAOYSA-N","InChI=1S/C16H16ClNO3S2/c1-23(20,21)12-4-6-15-14(10-12)18(8-2-7-17)13-5-3-11(19)9-16(13)22-15/h3-6,9-10,19H,2,7-8H2,1H3","ClCCCN1c2cc(ccc2Sc2c1ccc(c2)O)S(=O)(=O)C","C16H16Cl1N1O3S2",4.32799999999999,0,369.026012552,370.033289004,392.015233632,387.05983811,368.0187361,428.039865468]
["BTM184906","11-(3-methylaminopropyl)-5,6-dihydrobenzo[b][1]benzazepine-9-carbonitrile",null,"PNXIHUVPMOBFSE-UHFFFAOYSA-N","InChI=1S/C19H21N3/c1-21-11-4-12-22-18-6-3-2-5-16(18)9-10-17-8-7-15(14-20)13-19(17)22/h2-3,5-8,13,21H,4,9-12H2,1H3","CNCCCN1c2ccccc2CCc2c1cc(C#N)cc2","BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C19;CYP2D6;CYP3A4",99495,"cianopramine","66834-24-0","LQXYCDLHSKICDY-UHFFFAOYSA-N","PNXIHUVPMOBFSE-UHFFFAOYSA-N","InChI=1S/C19H21N3/c1-21-11-4-12-22-18-6-3-2-5-16(18)9-10-17-8-7-15(14-20)13-19(17)22/h2-3,5-8,13,21H,4,9-12H2,1H3","CNCCCN1c2ccccc2CCc2c1cc(C#N)cc2","PNXIHUVPMOBFSE-UHFFFAOYSA-N","InChI=1S/C19H21N3/c1-21-11-4-12-22-18-6-3-2-5-16(18)9-10-17-8-7-15(14-20)13-19(17)22/h2-3,5-8,13,21H,4,9-12H2,1H3","CNCCCN1c2ccccc2CCc2c1cc(C#N)cc2","C19H21N3",3.514,0,291.173547702,292.180824154,314.162768782,309.20737326,290.16627125,350.187400617999]
["BTM185382",null,null,"POWXUFPTXLPKLS-UHFFFAOYSA-N","InChI=1S/C16H22O3/c1-2-3-4-5-6-7-8-15-14-11-12(17)9-10-13(14)16(18)19-15/h9-11,15,17H,2-8H2,1H3","CCCCCCCCC1OC(=O)c2c1cc(O)cc2","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C19;CYP3A4",17748,"OCTYLPHTHALIDE","137786-58-4","MYGRPRSFUHJZPY-UHFFFAOYSA-N","POWXUFPTXLPKLS-UHFFFAOYSA-N","InChI=1S/C16H22O3/c1-2-3-4-5-6-7-8-15-14-11-12(17)9-10-13(14)16(18)19-15/h9-11,15,17H,2-8H2,1H3","CCCCCCCCC1OC(=O)c2c1cc(O)cc2","POWXUFPTXLPKLS-UHFFFAOYSA-N","InChI=1S/C16H22O3/c1-2-3-4-5-6-7-8-15-14-11-12(17)9-10-13(14)16(18)19-15/h9-11,15,17H,2-8H2,1H3","CCCCCCCCC1OC(=O)c2c1cc(O)cc2","C16H22O3",5.53799999999999,0,262.156894564,263.164171016,285.146115644,280.190720122,261.149618112,321.17074748]
["BTM185712",null,null,"PPPBMSPJFYHMRS-UHFFFAOYSA-N","InChI=1S/C5H7N3O/c6-4-1-2-8(9)5(7)3-4/h1-3H,6-7H2","Nc1ccn(=O)c(c1)N","BTMR0096","Pyridine N-oxidation","CYP1A2",105921,"Hexanedinitrile, polymer with 6-aminohexanenitrile, N-(6-aminohexyl)-1,6-hexanediamine, N,N-bis(6-aminohexyl)-1,6-hexanediamine, 1,2-dichloroethane, 1,6-hexanediamine, 2-piperidinecarbonitrile and 2,4-pyridinediamine","68784-98-5","IFFLKGMDBKQMAH-UHFFFAOYSA-N","PPPBMSPJFYHMRS-UHFFFAOYSA-N","InChI=1S/C5H7N3O/c6-4-1-2-8(9)5(7)3-4/h1-3H,6-7H2","Nc1ccn(=O)c(c1)N","PPPBMSPJFYHMRS-UHFFFAOYSA-N","InChI=1S/C5H7N3O/c6-4-1-2-8(9)5(7)3-4/h1-3H,6-7H2","Nc1ccn(=O)c(c1)N","C5H7N3O1",1.268,0,125.058911874,126.066188326,148.048132954,143.092737432,124.051635422,184.072764789999]
["BTM186046",null,null,"PQFRKVVUFHPCNV-QEPAGVGJSA-N","InChI=1S/C20H36N8S2/c1-17(23-25-19(29)21-9-15-27-11-5-3-6-12-27)18(2)24-26-20(30)22-10-16-28-13-7-4-8-14-28/h1,3-16H2,2H3,(H,21,29)(H2,22,26,30)/b24-18?,25-23+","SC(=NCCN1CCCCC1)NN=C(C(=C)/N=N/C(=NCCN1CCCCC1)S)C","BTMR1190","Terminal desaturation","CYP2D6;CYP3A4",16383,"BITIPAZONE","13456-08-1","NGNUSYWDXKKTFY-UHFFFAOYSA-N","KIHKLFLGHCQEFZ-OGGGYYITSA-N","InChI=1S/C20H36N8S2/c1-17(23-25-19(29)21-9-15-27-11-5-3-6-12-27)18(2)24-26-20(30)22-10-16-28-13-7-4-8-14-28/h18H,1,3-16H2,2H3,(H,21,29)(H,22,30)/b25-23+,26-24+","SC(=NCCN1CCCCC1)/N=N/C(=C)C(/N=N/C(=NCCN1CCCCC1)S)C","KIHKLFLGHCQEFZ-UHFFFAOYSA-N","InChI=1S/C20H36N8S2/c1-17(23-25-19(29)21-9-15-27-11-5-3-6-12-27)18(2)24-26-20(30)22-10-16-28-13-7-4-8-14-28/h18H,1,3-16H2,2H3,(H,21,29)(H,22,30)","SC(=NCCN1CCCCC1)N=NC(=C)C(N=NC(=NCCN1CCCCC1)S)C","C20H36N8S2",4.192,0,452.250434692,453.257711144,475.239655772,470.28426025,451.24315824,511.264287608]
["BTM186373",null,null,"PQXPOHQGGNUMCX-SSJVSHEYSA-N","InChI=1S/C30H25N9O9S2/c1-15-10-17(33-34-18-7-9-23(16(2)11-18)37-38-24-14-25(39(41)42)29(32)30(40)28(24)31)6-8-22(15)36-35-19-12-21-20(27(13-19)50(46,47)48)4-3-5-26(21)49(43,44)45/h3-14,40H,31-32H2,1-2H3,(H,43,44,45)(H,46,47,48)/b34-33+,36-35+,38-37+","Cc1cc(/N=N/c2ccc(c(c2)C)/N=N/c2cc(N(=O)=O)c(c(c2N)O)N)ccc1/N=N/c1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",100012,"Disodium 3-[[4-[[4-[(2,4-diamino-5-nitrophenyl)azo]-m-tolyl]azo]-o-tolyl]azo]naphthalene-1,5-disulphonate","6739-48-6","CWQITPHSHUDRNH-UHFFFAOYSA-N","PQXPOHQGGNUMCX-SSJVSHEYSA-N","InChI=1S/C30H25N9O9S2/c1-15-10-17(33-34-18-7-9-23(16(2)11-18)37-38-24-14-25(39(41)42)29(32)30(40)28(24)31)6-8-22(15)36-35-19-12-21-20(27(13-19)50(46,47)48)4-3-5-26(21)49(43,44)45/h3-14,40H,31-32H2,1-2H3,(H,43,44,45)(H,46,47,48)/b34-33+,36-35+,38-37+","Cc1cc(/N=N/c2ccc(c(c2)C)/N=N/c2cc([N+](=O)[O-])c(c(c2N)O)N)ccc1/N=N/c1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O","PQXPOHQGGNUMCX-UHFFFAOYSA-N","InChI=1S/C30H25N9O9S2/c1-15-10-17(33-34-18-7-9-23(16(2)11-18)37-38-24-14-25(39(41)42)29(32)30(40)28(24)31)6-8-22(15)36-35-19-12-21-20(27(13-19)50(46,47)48)4-3-5-26(21)49(43,44)45/h3-14,40H,31-32H2,1-2H3,(H,43,44,45)(H,46,47,48)","Cc1cc(N=Nc2ccc(c(c2)C)N=Nc2cc([N+](=O)[O-])c(c(c2N)O)N)ccc1N=Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O","C30H25N9O9S2",6.85,0,719.12166493,720.128941382,742.11088601,737.155490488,718.114388478,778.135517846]
["BTM186704",null,null,"PROLUODZLFVUKR-UHFFFAOYSA-N","InChI=1S/C7H18N2O2/c1-8(5-7-10)4-6-9(2,3)11/h10H,4-7H2,1-3H3","OCCN(CCN(=O)(C)C)C","BTMR1100","N-Oxidation of aliphatic tertiary amine","CYP2D6;CYP3A4",37864,"2-[[2-(dimethylamino)ethyl]methylamino]ethanol","2212-32-0","LSYBWANTZYUTGJ-UHFFFAOYSA-N","PROLUODZLFVUKR-UHFFFAOYSA-N","InChI=1S/C7H18N2O2/c1-8(5-7-10)4-6-9(2,3)11/h10H,4-7H2,1-3H3","OCCN(CCN(=O)(C)C)C","PROLUODZLFVUKR-UHFFFAOYSA-N","InChI=1S/C7H18N2O2/c1-8(5-7-10)4-6-9(2,3)11/h10H,4-7H2,1-3H3","OCCN(CCN(=O)(C)C)C","C7H18N2O2",-1.517,0,162.136827836,163.144104288,185.126048916,180.170653394,161.129551384,221.150680751999]
["BTM186725",null,null,"PRQGIYNUOHZAJS-UHFFFAOYSA-N","InChI=1S/C26H13Cl4N5O3/c27-17-6-4-12(8-19(17)29)33-25(37)15(10-31)23-14-2-1-3-21(36)22(14)24(35-23)16(11-32)26(38)34-13-5-7-18(28)20(30)9-13/h1-9,16,36H,(H,33,37)(H,34,38)","N#CC(C1=NC(=C(C(=Nc2ccc(c(c2)Cl)Cl)O)C#N)c2c1c(O)ccc2)C(=Nc1ccc(c(c1)Cl)Cl)O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",105986,"2,2'-(1H-Isoindole-1,3(2H)-diylidene)bis(2-cyano-N-(3,4-dichlorophenyl)acetamide)","68808-67-3","JQKPMGJSVYPNSH-UHFFFAOYSA-N","PRQGIYNUOHZAJS-UHFFFAOYSA-N","InChI=1S/C26H13Cl4N5O3/c27-17-6-4-12(8-19(17)29)33-25(37)15(10-31)23-14-2-1-3-21(36)22(14)24(35-23)16(11-32)26(38)34-13-5-7-18(28)20(30)9-13/h1-9,16,36H,(H,33,37)(H,34,38)","N#CC(C1=NC(=C(C(=Nc2ccc(c(c2)Cl)Cl)O)C#N)c2c1c(O)ccc2)C(=Nc1ccc(c(c1)Cl)Cl)O","PRQGIYNUOHZAJS-UHFFFAOYSA-N","InChI=1S/C26H13Cl4N5O3/c27-17-6-4-12(8-19(17)29)33-25(37)15(10-31)23-14-2-1-3-21(36)22(14)24(35-23)16(11-32)26(38)34-13-5-7-18(28)20(30)9-13/h1-9,16,36H,(H,33,37)(H,34,38)","N#CC(C1=NC(=C(C(=Nc2ccc(c(c2)Cl)Cl)O)C#N)c2c1c(O)ccc2)C(=Nc1ccc(c(c1)Cl)Cl)O","C26H13Cl4N5O3",5.437,0,582.977250166,583.984526618,605.966471246,601.011075724,581.969973714,641.991103082]
["BTM187055",null,null,"PSIWLYSTMFXCFY-UHFFFAOYSA-N","InChI=1S/C13H10Cl2OS/c14-10-3-1-9(2-4-10)8-17-13-6-5-11(15)7-12(13)16/h1-7,16H,8H2","Clc1ccc(cc1)CSc1ccc(cc1O)Cl","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",2526,"Chlorbenside","103-17-3","ZHLKXBJTJHRTTE-UHFFFAOYSA-N","PSIWLYSTMFXCFY-UHFFFAOYSA-N","InChI=1S/C13H10Cl2OS/c14-10-3-1-9(2-4-10)8-17-13-6-5-11(15)7-12(13)16/h1-7,16H,8H2","Clc1ccc(cc1)CSc1ccc(cc1O)Cl","PSIWLYSTMFXCFY-UHFFFAOYSA-N","InChI=1S/C13H10Cl2OS/c14-10-3-1-9(2-4-10)8-17-13-6-5-11(15)7-12(13)16/h1-7,16H,8H2","Clc1ccc(cc1)CSc1ccc(cc1O)Cl","C13H10Cl2O1S1",5.047,0,283.98294109,284.990217542,306.97216217,302.016766648,282.975664638,342.996794005999]
["BTM187386",null,null,"PTAICDOPZSZXSE-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-8(7-11)10-5-3-9(2,4-6-10)12-13-10/h3,5,8,11H,4,6-7H2,1-2H3","CC(C12CCC(OO1)(C=C2)C)CO","BTMR1061","Hydroxylation of terminal methyl","CYP3A4",73463,"1,4-epidioxy-2-p-menthene","512-85-6","MGYMHQJELJYRQS-UHFFFAOYSA-N","PTAICDOPZSZXSE-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-8(7-11)10-5-3-9(2,4-6-10)12-13-10/h3,5,8,11H,4,6-7H2,1-2H3","CC(C12CCC(OO1)(C=C2)C)CO","PTAICDOPZSZXSE-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-8(7-11)10-5-3-9(2,4-6-10)12-13-10/h3,5,8,11H,4,6-7H2,1-2H3","CC(C12CCC(OO1)(C=C2)C)CO","C10H16O3",0.990999999999999,0,184.109944372,185.117220824,207.099165452,202.14376993,183.10266792,243.123797288]
["BTM187713",null,null,"PTSUNTKGZNSLSN-UHFFFAOYSA-N","InChI=1S/C24H27N7O/c1-2-6-21(32)24-26-20-9-5-14-25-23(20)31(24)15-16-10-12-17(13-11-16)18-7-3-4-8-19(18)22-27-29-30-28-22/h3-5,7-14,21-22,27-30,32H,2,6,15H2,1H3","CCCC(c1nc2c(n1Cc1ccc(cc1)c1ccccc1C1NNNN1)nccc2)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",15417,"2-butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-3H-imidazo[4,5-b]pyridine","133052-30-9","YILJWHUIUCRKEU-UHFFFAOYSA-N","PTSUNTKGZNSLSN-UHFFFAOYSA-N","InChI=1S/C24H27N7O/c1-2-6-21(32)24-26-20-9-5-14-25-23(20)31(24)15-16-10-12-17(13-11-16)18-7-3-4-8-19(18)22-27-29-30-28-22/h3-5,7-14,21-22,27-30,32H,2,6,15H2,1H3","CCCC(c1nc2c(n1Cc1ccc(cc1)c1ccccc1C1NNNN1)nccc2)O","PTSUNTKGZNSLSN-UHFFFAOYSA-N","InChI=1S/C24H27N7O/c1-2-6-21(32)24-26-20-9-5-14-25-23(20)31(24)15-16-10-12-17(13-11-16)18-7-3-4-8-19(18)22-27-29-30-28-22/h3-5,7-14,21-22,27-30,32H,2,6,15H2,1H3","CCCC(c1nc2c(n1Cc1ccc(cc1)c1ccccc1C1NNNN1)nccc2)O","C24H27N7O1",5.66499999999999,0,429.227708554,430.234985006,452.216929634,447.261534112,428.220432102,488.241561469999]
["BTM188046",null,null,"PUJZMEIAAWSHLC-OQLLNIDSSA-N","InChI=1S/C19H33ClN2O/c1-2-22(11-12-23)10-9-15-16-5-3-4-6-18(16)21-19-13-14(20)7-8-17(15)19/h9,14,16-19,21,23H,2-8,10-13H2,1H3/b15-9+","OCCN(C/C=C/1\\C2CCCCC2NC2C1CCC(C2)Cl)CC","BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP2C19;CYP2D6;CYP3A4",91378,"ELANZEPINE","6196-08-03","RHKBAJPBFPEGRH-UHFFFAOYSA-N","PUJZMEIAAWSHLC-OQLLNIDSSA-N","InChI=1S/C19H33ClN2O/c1-2-22(11-12-23)10-9-15-16-5-3-4-6-18(16)21-19-13-14(20)7-8-17(15)19/h9,14,16-19,21,23H,2-8,10-13H2,1H3/b15-9+","OCCN(C/C=C/1\\C2CCCCC2NC2C1CCC(C2)Cl)CC","PUJZMEIAAWSHLC-UHFFFAOYSA-N","InChI=1S/C19H33ClN2O/c1-2-22(11-12-23)10-9-15-16-5-3-4-6-18(16)21-19-13-14(20)7-8-17(15)19/h9,14,16-19,21,23H,2-8,10-13H2,1H3","OCCN(CC=C1C2CCCCC2NC2C1CCC(C2)Cl)CC","C19H33Cl1N2O1",2.37,0,340.228141406,341.235417858,363.217362486,358.261966964,339.220864954,399.241994322]
["BTM188377",null,null,"PVBPUBXQNGFJGO-BGWDIBQLSA-N","InChI=1S/C23H18N4O6S/c24-17-11-6-14-12-18(34(31,32)33)21(28)22(29)19(14)20(17)27-26-16-9-7-15(8-10-16)25-23(30)13-4-2-1-3-5-13/h1-12,19,24,26,28H,(H,25,30)(H,31,32,33)/b24-17?,27-20+","N=C1C=CC2=CC(=C(C(=O)C2/C/1=N/Nc1ccc(cc1)NC(=O)c1ccccc1)O)S(=O)(=O)O","BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4",101149,"Sodium 6-amino-5-[[4-(benzoylamino)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate","67875-13-2","XOUUHNWBQFNRPX-UHFFFAOYSA-N","PMROXJDWWPCFIW-HLLYJHPNSA-N","InChI=1S/C23H18N4O6S/c24-17-11-6-14-12-18(34(31,32)33)21(28)22(29)19(14)20(17)27-26-16-9-7-15(8-10-16)25-23(30)13-4-2-1-3-5-13/h1-12,18-20,24H,(H,25,30)(H,31,32,33)/b24-17?,27-26+","N=C1C=CC2=CC(C(=O)C(=O)C2C1/N=N/c1ccc(cc1)NC(=O)c1ccccc1)S(=O)(=O)O","PMROXJDWWPCFIW-UHFFFAOYSA-N","InChI=1S/C23H18N4O6S/c24-17-11-6-14-12-18(34(31,32)33)21(28)22(29)19(14)20(17)27-26-16-9-7-15(8-10-16)25-23(30)13-4-2-1-3-5-13/h1-12,18-20,24H,(H,25,30)(H,31,32,33)","N=C1C=CC2=CC(C(=O)C(=O)C2C1N=Nc1ccc(cc1)NC(=O)c1ccccc1)S(=O)(=O)O","C23H18N4O6S1",0.652,0,478.094705066,479.101981518,501.083926146,496.128530624,477.087428614,537.108557982]
["BTM188705","(E)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]prop-2-enoic acid",null,"PVTCTEBLNLFRFW-DUXPYHPUSA-N","InChI=1S/C10H7F3O3/c11-10(12,13)8-5-7(14)3-1-6(8)2-4-9(15)16/h1-5,14H,(H,15,16)/b4-2+","OC(=O)/C=C/c1ccc(cc1C(F)(F)F)O","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP3A4",35426,"o-(trifluoromethyl)cinnamic acid","2062-25-1","AMVYAIXPAGBXOM-UHFFFAOYSA-N","PVTCTEBLNLFRFW-DUXPYHPUSA-N","InChI=1S/C10H7F3O3/c11-10(12,13)8-5-7(14)3-1-6(8)2-4-9(15)16/h1-5,14H,(H,15,16)/b4-2+","OC(=O)/C=C/c1ccc(cc1C(F)(F)F)O","PVTCTEBLNLFRFW-UHFFFAOYSA-N","InChI=1S/C10H7F3O3/c11-10(12,13)8-5-7(14)3-1-6(8)2-4-9(15)16/h1-5,14H,(H,15,16)","OC(=O)C=Cc1ccc(cc1C(F)(F)F)O","C10H7F3O3",2.428,0,232.034728684,233.042005136,255.023949764,250.068554242,231.027452232,291.0485816]
["BTM189037",null,null,"PWKUFCCYKKQRGL-UHFFFAOYSA-N","InChI=1S/C16H10ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-8H,1H2,(H,19,20)","Clc1ccc(cc1)c1nc2c(o1)ccc(c2)C(=C)C(=O)O","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",73512,"Benoxaprofen","51234-28-7","MITFXPHMIHQXPI-UHFFFAOYSA-N","PWKUFCCYKKQRGL-UHFFFAOYSA-N","InChI=1S/C16H10ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-8H,1H2,(H,19,20)","Clc1ccc(cc1)c1nc2c(o1)ccc(c2)C(=C)C(=O)O","PWKUFCCYKKQRGL-UHFFFAOYSA-N","InChI=1S/C16H10ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-8H,1H2,(H,19,20)","Clc1ccc(cc1)c1nc2c(o1)ccc(c2)C(=C)C(=O)O","C16H10Cl1N1O3",3.83,0,299.0349209,300.042197352,322.02414198,317.068746458,298.027644448,358.048773815999]
["BTM189367",null,null,"PXCUXHXDCAFAFN-UHFFFAOYSA-N","InChI=1S/C20H15O9P/c1-10-5-19(22)26-16-7-12(3-4-13(10)16)28-30(24,25)29-18-9-17-14(8-15(18)21)11(2)6-20(23)27-17/h3-9,21H,1-2H3,(H,24,25)","O=c1cc(C)c2c(o1)cc(cc2)OP(=O)(Oc1cc2oc(=O)cc(c2cc1O)C)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",73740,"Bis-(4-methylumbelliferyl)phosphate","51379-07-8","FEGSOIMPQDYXJD-UHFFFAOYSA-N","PXCUXHXDCAFAFN-UHFFFAOYSA-N","InChI=1S/C20H15O9P/c1-10-5-19(22)26-16-7-12(3-4-13(10)16)28-30(24,25)29-18-9-17-14(8-15(18)21)11(2)6-20(23)27-17/h3-9,21H,1-2H3,(H,24,25)","O=c1cc(C)c2c(o1)cc(cc2)OP(=O)(Oc1cc2oc(=O)cc(c2cc1O)C)O","PXCUXHXDCAFAFN-UHFFFAOYSA-N","InChI=1S/C20H15O9P/c1-10-5-19(22)26-16-7-12(3-4-13(10)16)28-30(24,25)29-18-9-17-14(8-15(18)21)11(2)6-20(23)27-17/h3-9,21H,1-2H3,(H,24,25)","O=c1cc(C)c2c(o1)cc(cc2)OP(=O)(Oc1cc2oc(=O)cc(c2cc1O)C)O","C20H15O9P1",4.081,0,430.04536855,431.052645002,453.03458963,448.079194108,429.038092098,489.059221466]
["BTM189699",null,null,"PXUPFORPQNHVCS-UHFFFAOYSA-N","InChI=1S/C22H24N4O5/c1-11-10-25-21(28)19-18(17-14(27)7-13(9-24)8-15(17)30-3)16(12(2)26-20(11)19)22(29)31-6-4-5-23/h7-8,11,16,18-20,27H,4,6,10H2,1-3H3,(H,25,28)","N#CCCOC(=O)C1C(=NC2C(C1c1c(O)cc(cc1OC)C#N)C(=NCC2C)O)C","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C19;CYP2D6;CYP3A4",4029,"2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate","1050477-43-4","OOZOADCOJRXYND-UHFFFAOYSA-N","PXUPFORPQNHVCS-UHFFFAOYSA-N","InChI=1S/C22H24N4O5/c1-11-10-25-21(28)19-18(17-14(27)7-13(9-24)8-15(17)30-3)16(12(2)26-20(11)19)22(29)31-6-4-5-23/h7-8,11,16,18-20,27H,4,6,10H2,1-3H3,(H,25,28)","N#CCCOC(=O)C1C(=NC2C(C1c1c(O)cc(cc1OC)C#N)C(=NCC2C)O)C","PXUPFORPQNHVCS-UHFFFAOYSA-N","InChI=1S/C22H24N4O5/c1-11-10-25-21(28)19-18(17-14(27)7-13(9-24)8-15(17)30-3)16(12(2)26-20(11)19)22(29)31-6-4-5-23/h7-8,11,16,18-20,27H,4,6,10H2,1-3H3,(H,25,28)","N#CCCOC(=O)C1C(=NC2C(C1c1c(O)cc(cc1OC)C#N)C(=NCC2C)O)C","C22H24N4O5",0.283,0,424.174669908,425.18194636,447.163890988,442.208495466,423.167393456,483.188522823999]
["BTM190033",null,null,"PYLUFKJXHXHPOX-UHFFFAOYSA-N","InChI=1S/C19H22FN3O2/c20-17-8-6-16(7-9-17)18(25)4-3-12-23(14-15-24)13-11-22-19-5-1-2-10-21-19/h1-2,5-10,15H,3-4,11-14H2,(H,21,22)","O=CCN(CCNc1ccccn1)CCCC(=O)c1ccc(cc1)F","BTMR1145","N-Dealkylation of mixed tertiary amine","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",26937,"Azaperone","1649-18-9","XTKDAFGWCDAMPY-UHFFFAOYSA-N","PYLUFKJXHXHPOX-UHFFFAOYSA-N","InChI=1S/C19H22FN3O2/c20-17-8-6-16(7-9-17)18(25)4-3-12-23(14-15-24)13-11-22-19-5-1-2-10-21-19/h1-2,5-10,15H,3-4,11-14H2,(H,21,22)","O=CCN(CCNc1ccccn1)CCCC(=O)c1ccc(cc1)F","PYLUFKJXHXHPOX-UHFFFAOYSA-N","InChI=1S/C19H22FN3O2/c20-17-8-6-16(7-9-17)18(25)4-3-12-23(14-15-24)13-11-22-19-5-1-2-10-21-19/h1-2,5-10,15H,3-4,11-14H2,(H,21,22)","O=CCN(CCNc1ccccn1)CCCC(=O)c1ccc(cc1)F","C19H22F1N3O2",2.831,0,343.169605174,344.176881626,366.158826254,361.203430732,342.162328722,402.18345809]
["BTM190361",null,null,"PZDNSBOIQLJBJQ-ZQHSETAFSA-N","InChI=1S/C24H22ClN5O4/c1-2-17(12-16-6-4-3-5-7-16)26-18-8-10-22(23(13-18)27-24(32)15-31)29-28-21-11-9-19(30(33)34)14-20(21)25/h2-11,13-14,17,26,31H,1,12,15H2,(H,27,32)/b29-28+","C=CC(Cc1ccccc1)Nc1ccc(c(c1)N=C(CO)O)/N=N/c1ccc(cc1Cl)N(=O)=O","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",139277,"N-[2-[(2-chloro-4-nitrophenyl)azo]-5-[(phenylmethyl)allylamino]phenyl]acetamide","94157-89-8","LDAXAJOSIUYCGJ-UHFFFAOYSA-N","PZDNSBOIQLJBJQ-ZQHSETAFSA-N","InChI=1S/C24H22ClN5O4/c1-2-17(12-16-6-4-3-5-7-16)26-18-8-10-22(23(13-18)27-24(32)15-31)29-28-21-11-9-19(30(33)34)14-20(21)25/h2-11,13-14,17,26,31H,1,12,15H2,(H,27,32)/b29-28+","C=CC(Cc1ccccc1)Nc1ccc(c(c1)N=C(CO)O)/N=N/c1ccc(cc1Cl)[N+](=O)[O-]","PZDNSBOIQLJBJQ-UHFFFAOYSA-N","InChI=1S/C24H22ClN5O4/c1-2-17(12-16-6-4-3-5-7-16)26-18-8-10-22(23(13-18)27-24(32)15-31)29-28-21-11-9-19(30(33)34)14-20(21)25/h2-11,13-14,17,26,31H,1,12,15H2,(H,27,32)","C=CC(Cc1ccccc1)Nc1ccc(c(c1)N=C(CO)O)N=Nc1ccc(cc1Cl)[N+](=O)[O-]","C24H22Cl1N5O4",5.405,0,479.136031944,480.143308396,502.125253024,497.169857502,478.128755492,538.149884859999]
["BTM190695",null,null,"PZVQRPOMILTIQI-UHFFFAOYSA-N","InChI=1S/C22H26N2O4/c1-13-6-8-16(9-7-13)22(27,14(2)15-10-11-23-12-15)18-5-3-4-17(24-18)19-20(28-19)21(25)26/h3-9,14-15,19-20,23,27H,10-12H2,1-2H3,(H,25,26)","OC(=O)C1OC1c1cccc(n1)C(C(C1CNCC1)C)(c1ccc(cc1)C)O","BTMR0109","Epoxidation of alkene","CYP2C9;CYP2D6;CYP3A4",137347,"(E)-3-[6-[1-hydroxy-3-pyrrolidinyl-1-(p-tolyl)propyl]-2-pyridyl]acrylic acid","93962-64-2","YAVDVIDSBAILEV-UHFFFAOYSA-N","PZVQRPOMILTIQI-UHFFFAOYSA-N","InChI=1S/C22H26N2O4/c1-13-6-8-16(9-7-13)22(27,14(2)15-10-11-23-12-15)18-5-3-4-17(24-18)19-20(28-19)21(25)26/h3-9,14-15,19-20,23,27H,10-12H2,1-2H3,(H,25,26)","OC(=O)C1OC1c1cccc(n1)C(C(C1CNCC1)C)(c1ccc(cc1)C)O","PZVQRPOMILTIQI-UHFFFAOYSA-N","InChI=1S/C22H26N2O4/c1-13-6-8-16(9-7-13)22(27,14(2)15-10-11-23-12-15)18-5-3-4-17(24-18)19-20(28-19)21(25)26/h3-9,14-15,19-20,23,27H,10-12H2,1-2H3,(H,25,26)","OC(=O)C1OC1c1cccc(n1)C(C(C1CNCC1)C)(c1ccc(cc1)C)O","C22H26N2O4",1.975,0,382.189257332,383.196533784,405.178478412,400.22308289,381.18198088,441.203110248]
["BTM190716",null,null,"PZWPPCXLHAUNQL-UHFFFAOYSA-N","InChI=1S/C11H15ClO2/c1-9-10(13)5-4-6-11(9)14-8-3-2-7-12/h4-6,13H,2-3,7-8H2,1H3","Cc1c(OCCCCCl)cccc1O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",123192,"1-(4-chlorobutoxy)-2-methylbenzene","83732-48-3","GADHSOUSWKQCEU-UHFFFAOYSA-N","PZWPPCXLHAUNQL-UHFFFAOYSA-N","InChI=1S/C11H15ClO2/c1-9-10(13)5-4-6-11(9)14-8-3-2-7-12/h4-6,13H,2-3,7-8H2,1H3","Cc1c(OCCCCCl)cccc1O","PZWPPCXLHAUNQL-UHFFFAOYSA-N","InChI=1S/C11H15ClO2/c1-9-10(13)5-4-6-11(9)14-8-3-2-7-12/h4-6,13H,2-3,7-8H2,1H3","Cc1c(OCCCCCl)cccc1O","C11H15Cl1O2",3.238,0,214.07605743,215.083333882,237.06527851,232.109882988,213.068780978,273.089910346]
["BTM191048",null,null,"QANVXIKMMMDXNC-UHFFFAOYSA-N","InChI=1S/C19H24O4/c1-18-5-4-13-11(12(18)2-3-16(18)21)8-15-14-6-10(20)7-17(22)19(13,14)9-23-15/h6,11-13,15,17,22H,2-5,7-9H2,1H3","O=C1CC(O)C23C(=C1)C(OC2)CC1C3CCC2(C1CCC2=O)C","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",98105,"(6?)-6,19-epoxyandrost-4-ene-3,17-dione","6563-83-3","ABDBICZRDFSYAS-UHFFFAOYSA-N","QANVXIKMMMDXNC-UHFFFAOYSA-N","InChI=1S/C19H24O4/c1-18-5-4-13-11(12(18)2-3-16(18)21)8-15-14-6-10(20)7-17(22)19(13,14)9-23-15/h6,11-13,15,17,22H,2-5,7-9H2,1H3","O=C1CC(O)C23C(=C1)C(OC2)CC1C3CCC2(C1CCC2=O)C","QANVXIKMMMDXNC-UHFFFAOYSA-N","InChI=1S/C19H24O4/c1-18-5-4-13-11(12(18)2-3-16(18)21)8-15-14-6-10(20)7-17(22)19(13,14)9-23-15/h6,11-13,15,17,22H,2-5,7-9H2,1H3","O=C1CC(O)C23C(=C1)C(OC2)CC1C3CCC2(C1CCC2=O)C","C19H24O4",-0.145999999999999,0,316.167459248,317.1747357,339.156680328,334.201284806,315.160182796,375.181312164]
["BTM191378",null,null,"QBGBQPZIHYQGFP-UHFFFAOYSA-N","InChI=1S/C18H24N4O/c1-12-20-16-7-4-14(10-17(16)21-12)18(22-9-8-19-11-22)13-2-5-15(23)6-3-13/h2-3,5-6,8-9,11-12,14,16-18,20-21,23H,4,7,10H2,1H3","CC1NC2C(N1)CC(CC2)C(n1cncc1)c1ccc(cc1)O","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2C19",8232,"irtemazole","115574-30-6","DCGOMTSIZLGUOK-UHFFFAOYSA-N","QBGBQPZIHYQGFP-UHFFFAOYSA-N","InChI=1S/C18H24N4O/c1-12-20-16-7-4-14(10-17(16)21-12)18(22-9-8-19-11-22)13-2-5-15(23)6-3-13/h2-3,5-6,8-9,11-12,14,16-18,20-21,23H,4,7,10H2,1H3","CC1NC2C(N1)CC(CC2)C(n1cncc1)c1ccc(cc1)O","QBGBQPZIHYQGFP-UHFFFAOYSA-N","InChI=1S/C18H24N4O/c1-12-20-16-7-4-14(10-17(16)21-12)18(22-9-8-19-11-22)13-2-5-15(23)6-3-13/h2-3,5-6,8-9,11-12,14,16-18,20-21,23H,4,7,10H2,1H3","CC1NC2C(N1)CC(CC2)C(n1cncc1)c1ccc(cc1)O","C18H24N4O1",2.458,0,312.195011428,313.20228788,335.184232508,330.228836986,311.187734976,371.208864343999]
["BTM191707",null,null,"QBXWPUGYNVAOJE-UHFFFAOYSA-N","InChI=1S/C7H7N3O3/c8-7(9)5-3-4(10(12)13)1-2-6(5)11/h1-3,11H,(H3,8,9)","NC(=N)c1cc(ccc1O)N(=O)=O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",82359,"3-nitrobenzamidinium hydrochloride","56406-50-9","BAAYGBNLZPDGJS-UHFFFAOYSA-N","QBXWPUGYNVAOJE-UHFFFAOYSA-N","InChI=1S/C7H7N3O3/c8-7(9)5-3-4(10(12)13)1-2-6(5)11/h1-3,11H,(H3,8,9)","NC(=N)c1cc(ccc1O)[N+](=O)[O-]","QBXWPUGYNVAOJE-UHFFFAOYSA-N","InChI=1S/C7H7N3O3/c8-7(9)5-3-4(10(12)13)1-2-6(5)11/h1-3,11H,(H3,8,9)","NC(=N)c1cc(ccc1O)[N+](=O)[O-]","C7H7N3O3",1.547,0,181.048741114,182.056017566,204.037962194,199.082566672,180.041464662,240.062594029999]
["BTM192037",null,null,"QCNWYUYMNLOTHP-UHFFFAOYSA-N","InChI=1S/C18H12Cl3O5P/c19-12-1-6-15(7-2-12)24-27(23,25-16-8-3-13(20)4-9-16)26-18-10-5-14(21)11-17(18)22/h1-11,22H","Clc1ccc(cc1)OP(=O)(Oc1ccc(cc1O)Cl)Oc1ccc(cc1)Cl","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",62629,"Tris(4-chlorophenyl) phosphate","3871-31-6","DFQHFXCKNSCDFW-UHFFFAOYSA-N","QCNWYUYMNLOTHP-UHFFFAOYSA-N","InChI=1S/C18H12Cl3O5P/c19-12-1-6-15(7-2-12)24-27(23,25-16-8-3-13(20)4-9-16)26-18-10-5-14(21)11-17(18)22/h1-11,22H","Clc1ccc(cc1)OP(=O)(Oc1ccc(cc1O)Cl)Oc1ccc(cc1)Cl","QCNWYUYMNLOTHP-UHFFFAOYSA-N","InChI=1S/C18H12Cl3O5P/c19-12-1-6-15(7-2-12)24-27(23,25-16-8-3-13(20)4-9-16)26-18-10-5-14(21)11-17(18)22/h1-11,22H","Clc1ccc(cc1)OP(=O)(Oc1ccc(cc1O)Cl)Oc1ccc(cc1)Cl","C18H12Cl3O5P1",6.253,0,443.948793104,444.956069556,466.938014184,461.982618662,442.941516652,502.962646019999]
["BTM192367",null,null,"QDFHXXATXOTSLN-UHFFFAOYSA-N","InChI=1S/C10H6Cl2O/c11-7-1-2-9-6(3-7)4-8(13)5-10(9)12/h1-5,13H","Clc1ccc2c(c1)cc(cc2Cl)O","BTMR1030;BTMR1039","Aromatic hydroxylation of fused benzene ring;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2D6;CYP2E1;CYP3A4",35184,"1,6-Dichloronaphthalene","2050-72-8","CEDZMDSZTVUPSP-UHFFFAOYSA-N","QDFHXXATXOTSLN-UHFFFAOYSA-N","InChI=1S/C10H6Cl2O/c11-7-1-2-9-6(3-7)4-8(13)5-10(9)12/h1-5,13H","Clc1ccc2c(c1)cc(cc2Cl)O","QDFHXXATXOTSLN-UHFFFAOYSA-N","InChI=1S/C10H6Cl2O/c11-7-1-2-9-6(3-7)4-8(13)5-10(9)12/h1-5,13H","Clc1ccc2c(c1)cc(cc2Cl)O","C10H6Cl2O1",4.126,0,211.979570232,212.986846684,234.968791312,230.01339579,210.97229378,270.993423148]
["BTM192694",null,null,"QDXFCYCCVFBELU-UHFFFAOYSA-N","InChI=1S/C12H16O3/c1-12(2,3)10-5-8(7-13)4-9(6-10)11(14)15/h4-6,13H,7H2,1-3H3,(H,14,15)","OCc1cc(cc(c1)C(C)(C)C)C(=O)O","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2E1",29290,"5-tert-butyl-m-toluic acid","17484-28-5","KFTYUKLBWUVVPI-UHFFFAOYSA-N","QDXFCYCCVFBELU-UHFFFAOYSA-N","InChI=1S/C12H16O3/c1-12(2,3)10-5-8(7-13)4-9(6-10)11(14)15/h4-6,13H,7H2,1-3H3,(H,14,15)","OCc1cc(cc(c1)C(C)(C)C)C(=O)O","QDXFCYCCVFBELU-UHFFFAOYSA-N","InChI=1S/C12H16O3/c1-12(2,3)10-5-8(7-13)4-9(6-10)11(14)15/h4-6,13H,7H2,1-3H3,(H,14,15)","OCc1cc(cc(c1)C(C)(C)C)C(=O)O","C12H16O3",2.643,0,208.109944372,209.117220824,231.099165452,226.14376993,207.10266792,267.123797288]
["BTM193026",null,null,"QEOZBVIFOAYATF-UHFFFAOYSA-N","InChI=1S/C15H16O2/c1-9(2)12-7-8-13(15-14(12)17-15)10-3-5-11(16)6-4-10/h3-9,14-16H,1-2H3","CC(C1=CC=C(C2C1O2)c1ccc(cc1)O)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",38146,"4'-Isopropyl-4-biphenylol","22239-54-9","YHZQOKUDQQISEW-UHFFFAOYSA-N","QEOZBVIFOAYATF-UHFFFAOYSA-N","InChI=1S/C15H16O2/c1-9(2)12-7-8-13(15-14(12)17-15)10-3-5-11(16)6-4-10/h3-9,14-16H,1-2H3","CC(C1=CC=C(C2C1O2)c1ccc(cc1)O)C","QEOZBVIFOAYATF-UHFFFAOYSA-N","InChI=1S/C15H16O2/c1-9(2)12-7-8-13(15-14(12)17-15)10-3-5-11(16)6-4-10/h3-9,14-16H,1-2H3","CC(C1=CC=C(C2C1O2)c1ccc(cc1)O)C","C15H16O2",2.656,0,228.115029752,229.122306204,251.104250832,246.14885531,227.1077533,287.128882667999]
["BTM193353",null,null,"QFFSSBMEEYBJCV-NVQSTNCTSA-N","InChI=1S/C27H24N4O5/c1-14-4-5-17(26(28)34)12-23(14)30-31-24-20-13-18(32)7-6-16(20)11-21(25(24)33)27(35)29-22-9-8-19(36-3)10-15(22)2/h4-13,32-33H,1-3H3,(H2,28,34)(H,29,35)/b31-30+","COc1ccc(c(c1)C)NC(=O)c1cc2ccc(cc2c(c1O)/N=N/c1cc(ccc1C)C(=N)O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",64665,"2-Naphthalenecarboxamide, 4-[[5-(aminocarbonyl)-2-methylphenyl]azo]-3-hydroxy-N-(4-methoxy-2-methylphenyl)-","4047-75-0","PRULGZSPPPDLDT-UHFFFAOYSA-N","QFFSSBMEEYBJCV-NVQSTNCTSA-N","InChI=1S/C27H24N4O5/c1-14-4-5-17(26(28)34)12-23(14)30-31-24-20-13-18(32)7-6-16(20)11-21(25(24)33)27(35)29-22-9-8-19(36-3)10-15(22)2/h4-13,32-33H,1-3H3,(H2,28,34)(H,29,35)/b31-30+","COc1ccc(c(c1)C)NC(=O)c1cc2ccc(cc2c(c1O)/N=N/c1cc(ccc1C)C(=N)O)O","QFFSSBMEEYBJCV-UHFFFAOYSA-N","InChI=1S/C27H24N4O5/c1-14-4-5-17(26(28)34)12-23(14)30-31-24-20-13-18(32)7-6-16(20)11-21(25(24)33)27(35)29-22-9-8-19(36-3)10-15(22)2/h4-13,32-33H,1-3H3,(H2,28,34)(H,29,35)","COc1ccc(c(c1)C)NC(=O)c1cc2ccc(cc2c(c1O)N=Nc1cc(ccc1C)C(=N)O)O","C27H24N4O5",6.382,0,484.174669908,485.18194636,507.163890988,502.208495466,483.167393456,543.188522824]
["BTM193686",null,null,"QFXGEJOROUSBCE-UHFFFAOYSA-N","InChI=1S/C38H33N3O/c1-26-9-8-14-32(23-26)41-36-22-21-34(37-38(36)42-37)35-25-33(40-30-12-6-3-7-13-30)20-17-28(35)24-27-15-18-31(19-16-27)39-29-10-4-2-5-11-29/h2-23,25,37-41H,24H2,1H3","Cc1cccc(c1)NC1=CC=C(C2C1O2)c1cc(ccc1Cc1ccc(cc1)Nc1ccccc1)Nc1ccccc1","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP3A4",50006,"Bis(p-anilinophenyl)[4-[(3-methylphenyl)amino]phenyl]methylium sulphate (2:1)","29243-26-3","BXMFIOORLSRKEV-UHFFFAOYSA-N","FUSSNKRBHYMDON-JWBCNFBXSA-N","InChI=1S/C38H33N3O/c1-26-9-8-14-32(23-26)41-36-22-21-34(37-38(36)42-37)35-25-33(40-30-12-6-3-7-13-30)20-17-28(35)24-27-15-18-31(19-16-27)39-29-10-4-2-5-11-29/h2-21,23,25,37-40H,22,24H2,1H3/b41-36+","Cc1cccc(c1)/N=C/1\\CC=C(C2C1O2)c1cc(ccc1Cc1ccc(cc1)Nc1ccccc1)Nc1ccccc1","FUSSNKRBHYMDON-UHFFFAOYSA-N","InChI=1S/C38H33N3O/c1-26-9-8-14-32(23-26)41-36-22-21-34(37-38(36)42-37)35-25-33(40-30-12-6-3-7-13-30)20-17-28(35)24-27-15-18-31(19-16-27)39-29-10-4-2-5-11-29/h2-21,23,25,37-40H,22,24H2,1H3","Cc1cccc(c1)N=C1CC=C(C2C1O2)c1cc(ccc1Cc1ccc(cc1)Nc1ccccc1)Nc1ccccc1","C38H33N3O1",7.92199999999999,0,547.262362706,548.269639158,570.251583786,565.296188264,546.255086254,606.276215622]
["BTM194018",null,null,"QGOOCYBSLYCIOM-UHFFFAOYSA-N","InChI=1S/C12H25NO3/c14-11-9-7-5-3-1-2-4-6-8-10-12(15)13-16/h14,16H,1-11H2,(H,13,15)","OCCCCCCCCCCCC(=NO)O","BTMR1061","Hydroxylation of terminal methyl","CYP2E1",139542,"Potassium N-hydroxylauramidate","94166-52-6","HINLVYCXMWGFEP-UHFFFAOYSA-N","GODAYSBSRIPWOH-UHFFFAOYSA-N","InChI=1S/C12H25NO3/c14-11-9-7-5-3-1-2-4-6-8-10-12(15)13-16/h12,14-15H,1-11H2","OCCCCCCCCCCCC(N=O)O","GODAYSBSRIPWOH-UHFFFAOYSA-N","InChI=1S/C12H25NO3/c14-11-9-7-5-3-1-2-4-6-8-10-12(15)13-16/h12,14-15H,1-11H2","OCCCCCCCCCCCC(N=O)O","C12H25N1O3",3.49799999999999,0,231.18344367,232.190720122,254.17266475,249.217269228,230.176167218,290.197296586]
["BTM194346",null,null,"QHEQJHXCHYTGQF-UHFFFAOYSA-N","InChI=1S/C10H14O/c1-3-10-5-6-4-7(10)8(10)9(6)11-2/h3,6-9H,1,4-5H2,2H3","COC1C2CC3C1C3(C2)C=C","BTMR1190","Terminal desaturation","CYP3A4",53824,"Tricyclo[2.2.1.02,6]heptane, 1-ethyl-3-methoxy-","31996-78-8","MTDYTPWUZGEKKE-UHFFFAOYSA-N","QHEQJHXCHYTGQF-UHFFFAOYSA-N","InChI=1S/C10H14O/c1-3-10-5-6-4-7(10)8(10)9(6)11-2/h3,6-9H,1,4-5H2,2H3","COC1C2CC3C1C3(C2)C=C","QHEQJHXCHYTGQF-UHFFFAOYSA-N","InChI=1S/C10H14O/c1-3-10-5-6-4-7(10)8(10)9(6)11-2/h3,6-9H,1,4-5H2,2H3","COC1C2CC3C1C3(C2)C=C","C10H14O1",1.682,0,150.104465068,151.11174152,173.093686148,168.138290626,149.097188616,209.118317984]
["BTM194682",null,null,"QHWCTPPHXFPNLG-UHFFFAOYSA-N","InChI=1S/C16H31NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(17)19/h15,18H,2-14H2,1H3","CCCCCCCCCCCCN1C(O)CCC1=O","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP2D6;CYP3A4",46605,"1-Dodecyl-2-pyrrolidinone","2687-96-9","NJPQAIBZIHNJDO-UHFFFAOYSA-N","QHWCTPPHXFPNLG-UHFFFAOYSA-N","InChI=1S/C16H31NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(17)19/h15,18H,2-14H2,1H3","CCCCCCCCCCCCN1C(O)CCC1=O","QHWCTPPHXFPNLG-UHFFFAOYSA-N","InChI=1S/C16H31NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(17)19/h15,18H,2-14H2,1H3","CCCCCCCCCCCCN1C(O)CCC1=O","C16H31N1O2",5.19699999999999,0,269.235479242,270.242755694,292.224700322,287.2693048,268.22820279,328.249332158]
["BTM194703","3-chloro-2-fluoro-6-nitrophenol",null,"QHXNXZWZWUJJEE-UHFFFAOYSA-N","InChI=1S/C6H3ClFNO3/c7-3-1-2-4(9(11)12)6(10)5(3)8/h1-2,10H","O=N(=O)c1ccc(c(c1O)F)Cl","BTMR1040;BTMR1039","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",57562,"1-chloro-2-fluoro-4-nitrobenzene","350-31-2","CSSSAKOGRYYMSA-UHFFFAOYSA-N","QHXNXZWZWUJJEE-UHFFFAOYSA-N","InChI=1S/C6H3ClFNO3/c7-3-1-2-4(9(11)12)6(10)5(3)8/h1-2,10H","[O-][N+](=O)c1ccc(c(c1O)F)Cl","QHXNXZWZWUJJEE-UHFFFAOYSA-N","InChI=1S/C6H3ClFNO3/c7-3-1-2-4(9(11)12)6(10)5(3)8/h1-2,10H","[O-][N+](=O)c1ccc(c(c1O)F)Cl","C6H3Cl1F1N1O3",3.14899999999999,0,190.978548876,191.985825328,213.967769956,209.012374434,189.971272424,249.992401791999]
["BTM195035",null,null,"QIQMAHIQPMWGHW-UHFFFAOYSA-N","InChI=1S/C28H27O5P/c1-21(22-9-5-3-6-10-22)23-13-17-26(18-14-23)32-34(30,31)33-27-19-15-25(16-20-27)28(2,29)24-11-7-4-8-12-24/h3-21,29H,1-2H3,(H,30,31)","CC(c1ccccc1)c1ccc(cc1)OP(=O)(Oc1ccc(cc1)C(c1ccccc1)(O)C)O","BTMR1076;BTMR1077;BTMR1075","Hydroxylation of penultimate aliphatic carbon adjacent to aromatic carbon;Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Hydroxylation of penultimate aliphatic tertiary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2B6",139697,"Bis[p-(1-phenylethyl)phenyl] hydrogen phosphate","94200-29-0","CKFVRNZEOLGLQG-UHFFFAOYSA-N","QIQMAHIQPMWGHW-UHFFFAOYSA-N","InChI=1S/C28H27O5P/c1-21(22-9-5-3-6-10-22)23-13-17-26(18-14-23)32-34(30,31)33-27-19-15-25(16-20-27)28(2,29)24-11-7-4-8-12-24/h3-21,29H,1-2H3,(H,30,31)","CC(c1ccccc1)c1ccc(cc1)OP(=O)(Oc1ccc(cc1)C(c1ccccc1)(O)C)O","QIQMAHIQPMWGHW-UHFFFAOYSA-N","InChI=1S/C28H27O5P/c1-21(22-9-5-3-6-10-22)23-13-17-26(18-14-23)32-34(30,31)33-27-19-15-25(16-20-27)28(2,29)24-11-7-4-8-12-24/h3-21,29H,1-2H3,(H,30,31)","CC(c1ccccc1)c1ccc(cc1)OP(=O)(Oc1ccc(cc1)C(c1ccccc1)(O)C)O","C28H27O5P1",6.294,0,474.159610454,475.166886906,497.148831534,492.193436012,473.152334002,533.17346337]
["BTM195402",null,null,"QJJXPLSHFOPQFI-QZQOTICOSA-N","InChI=1S/C16H14BrN5O2/c1-3-19-12-4-5-15(10(2)6-12)20-21-16-11(9-18)7-13(22(23)24)8-14(16)17/h4-8,19H,3H2,1-2H3/b21-20+","CCNc1ccc(c(c1)C)/N=N/c1c(Br)cc(cc1C#N)N(=O)=O","BTMR1145;BTMR1142","N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",136088,"3-bromo-2-[[4-(diethylamino)-o-tolyl]azo]-5-nitrobenzonitrile","93805-39-1","LERADLVSVWXSST-UHFFFAOYSA-N","QJJXPLSHFOPQFI-QZQOTICOSA-N","InChI=1S/C16H14BrN5O2/c1-3-19-12-4-5-15(10(2)6-12)20-21-16-11(9-18)7-13(22(23)24)8-14(16)17/h4-8,19H,3H2,1-2H3/b21-20+","CCNc1ccc(c(c1)C)/N=N/c1c(Br)cc(cc1C#N)[N+](=O)[O-]","QJJXPLSHFOPQFI-UHFFFAOYSA-N","InChI=1S/C16H14BrN5O2/c1-3-19-12-4-5-15(10(2)6-12)20-21-16-11(9-18)7-13(22(23)24)8-14(16)17/h4-8,19H,3H2,1-2H3","CCNc1ccc(c(c1)C)N=Nc1c(Br)cc(cc1C#N)[N+](=O)[O-]","C16H14Br1N5O2",4.848,0,387.033087638,388.04036409,410.022308718,405.066913196,386.025811186,446.046940554]
["BTM195696",null,null,"QJZDKSWHWCSDPU-UHFFFAOYSA-N","InChI=1S/C10H6Cl2O/c11-6-3-1-2-5-7(12)4-8-10(13-8)9(5)6/h1-4,8,10H","ClC1=CC2OC2c2c1cccc2Cl","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2E1;CYP3A4",30860,"1,5-Dichloronaphthalene","1825-30-5","ZBQZXTBAGBTUAD-UHFFFAOYSA-N","QJZDKSWHWCSDPU-UHFFFAOYSA-N","InChI=1S/C10H6Cl2O/c11-6-3-1-2-5-7(12)4-8-10(13-8)9(5)6/h1-4,8,10H","ClC1=CC2OC2c2c1cccc2Cl","QJZDKSWHWCSDPU-UHFFFAOYSA-N","InChI=1S/C10H6Cl2O/c11-6-3-1-2-5-7(12)4-8-10(13-8)9(5)6/h1-4,8,10H","ClC1=CC2OC2c2c1cccc2Cl","C10H6Cl2O1",3.215,0,211.979570232,212.986846684,234.968791312,230.01339579,210.97229378,270.993423148]
["BTM196026",null,null,"QKQIFGVDNLZUJC-UHFFFAOYSA-N","InChI=1S/C24H31ClO/c1-16(2)12-20-21(13-17(3)4)23(25)15-24(22(20)14-18(5)6)26-19-10-8-7-9-11-19/h7-11,15,17-18H,1,12-14H2,2-6H3","CC(Cc1c(Oc2ccccc2)cc(c(c1CC(=C)C)CC(C)C)Cl)C","BTMR1190","Terminal desaturation","CYP1A2;CYP2A6;CYP2C9;CYP2D6;CYP3A4",100688,"Diphenyl ether, monochloro triisobutyl derivative","67785-88-0","PZYZUOKCAVTIMW-UHFFFAOYSA-N","QKQIFGVDNLZUJC-UHFFFAOYSA-N","InChI=1S/C24H31ClO/c1-16(2)12-20-21(13-17(3)4)23(25)15-24(22(20)14-18(5)6)26-19-10-8-7-9-11-19/h7-11,15,17-18H,1,12-14H2,2-6H3","CC(Cc1c(Oc2ccccc2)cc(c(c1CC(=C)C)CC(C)C)Cl)C","QKQIFGVDNLZUJC-UHFFFAOYSA-N","InChI=1S/C24H31ClO/c1-16(2)12-20-21(13-17(3)4)23(25)15-24(22(20)14-18(5)6)26-19-10-8-7-9-11-19/h7-11,15,17-18H,1,12-14H2,2-6H3","CC(Cc1c(Oc2ccccc2)cc(c(c1CC(=C)C)CC(C)C)Cl)C","C24H31Cl1O1",9.014,0,370.206343322,371.213619774,393.195564402,388.24016888,369.19906687,429.220196237999]
["BTM196357",null,null,"QLHXOIUFJOGRMA-UHFFFAOYSA-N","InChI=1S/C20H18FN3O3/c1-12-17(18(26)15-9-4-5-10-16(15)21)19(24(3)22-12)23(2)20(27)13-7-6-8-14(25)11-13/h4-11,25H,1-3H3","Oc1cccc(c1)C(=O)N(c1n(C)nc(c1C(=O)c1ccccc1F)C)C","BTMR1033","m-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",142344,"N-[4-(2-fluorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]-N-methylbenzamide","97358-58-2","LQUDTYYBJCQAJE-UHFFFAOYSA-N","QLHXOIUFJOGRMA-UHFFFAOYSA-N","InChI=1S/C20H18FN3O3/c1-12-17(18(26)15-9-4-5-10-16(15)21)19(24(3)22-12)23(2)20(27)13-7-6-8-14(25)11-13/h4-11,25H,1-3H3","Oc1cccc(c1)C(=O)N(c1n(C)nc(c1C(=O)c1ccccc1F)C)C","QLHXOIUFJOGRMA-UHFFFAOYSA-N","InChI=1S/C20H18FN3O3/c1-12-17(18(26)15-9-4-5-10-16(15)21)19(24(3)22-12)23(2)20(27)13-7-6-8-14(25)11-13/h4-11,25H,1-3H3","Oc1cccc(c1)C(=O)N(c1n(C)nc(c1C(=O)c1ccccc1F)C)C","C20H18F1N3O3",3.61,0,367.133219666,368.140496118,390.122440746,385.167045224,366.125943214,426.147072581999]
["BTM196685",null,null,"QLXPTQZHULFUDO-UHFFFAOYSA-N","InChI=1S/C29H33F3N2O5/c30-29(31,32)14-9-10-15-18(11-14)33-24-17(25(15)36)12-19(34-28(39)13-5-2-1-3-6-13)22-23(24)27(38)21-16(26(22)37)7-4-8-20(21)35/h1-3,5-6,14-24,33,35H,4,7-12H2,(H,34,39)","O=C1C2CCC(CC2NC2C1CC(N=C(c1ccccc1)O)C1C2C(=O)C2C(C1=O)CCCC2O)C(F)(F)F","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2C9;CYP2C19;CYP3A4",91816,"N-[5,8,13,14-tetrahydro-5,8,14-trioxo-11-(trifluoromethyl)naphth[2,3-c]acridin-6-yl]benzamide","6219-97-2","JFNJYBPWYDSPLH-UHFFFAOYSA-N","QLXPTQZHULFUDO-UHFFFAOYSA-N","InChI=1S/C29H33F3N2O5/c30-29(31,32)14-9-10-15-18(11-14)33-24-17(25(15)36)12-19(34-28(39)13-5-2-1-3-6-13)22-23(24)27(38)21-16(26(22)37)7-4-8-20(21)35/h1-3,5-6,14-24,33,35H,4,7-12H2,(H,34,39)","O=C1C2CCC(CC2NC2C1CC(N=C(c1ccccc1)O)C1C2C(=O)C2C(C1=O)CCCC2O)C(F)(F)F","QLXPTQZHULFUDO-UHFFFAOYSA-N","InChI=1S/C29H33F3N2O5/c30-29(31,32)14-9-10-15-18(11-14)33-24-17(25(15)36)12-19(34-28(39)13-5-2-1-3-6-13)22-23(24)27(38)21-16(26(22)37)7-4-8-20(21)35/h1-3,5-6,14-24,33,35H,4,7-12H2,(H,34,39)","O=C1C2CCC(CC2NC2C1CC(N=C(c1ccccc1)O)C1C2C(=O)C2C(C1=O)CCCC2O)C(F)(F)F","C29H33F3N2O5",2.202,0,546.234156776,547.241433228,569.223377856,564.267982334,545.226880324,605.248009692]
["BTM197016","1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-ol",null,"QMQARUHERXCTNJ-UHFFFAOYSA-N","InChI=1S/C9H17NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h7-11H,1-6H2","OC1CCC2C(C1)CCCN2","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2D6;CYP3A4","35210;2933","Decahydroquinoline;cis-decahydroquinoline","2051-28-7;10343-99-4","POTIYWUALSJREP-UHFFFAOYSA-N","QMQARUHERXCTNJ-UHFFFAOYSA-N","InChI=1S/C9H17NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h7-11H,1-6H2","OC1CCC2C(C1)CCCN2","QMQARUHERXCTNJ-UHFFFAOYSA-N","InChI=1S/C9H17NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h7-11H,1-6H2","OC1CCC2C(C1)CCCN2","C9H17N1O1",0.790999999999999,0,155.131014174,156.138290626,178.120235254,173.164839732,154.123737722,214.14486709]
["BTM197344",null,null,"QNHOMPLQEPRTIO-UHFFFAOYSA-N","InChI=1S/C13H16O2/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h2,6-9,11H,1,3-5,10H2","C=CCCCCOc1ccc(cc1)C=O","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",83723,"Benzaldehyde, 4-(hexyloxy)-","5736-94-7","GWXUVWKBVROFDM-UHFFFAOYSA-N","QNHOMPLQEPRTIO-UHFFFAOYSA-N","InChI=1S/C13H16O2/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h2,6-9,11H,1,3-5,10H2","C=CCCCCOc1ccc(cc1)C=O","QNHOMPLQEPRTIO-UHFFFAOYSA-N","InChI=1S/C13H16O2/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h2,6-9,11H,1,3-5,10H2","C=CCCCCOc1ccc(cc1)C=O","C13H16O2",3.755,0,204.115029752,205.122306204,227.104250832,222.14885531,203.1077533,263.128882667999]
["BTM197677",null,null,"QOAPTVGFZABYDW-VHEBQXMUSA-N","InChI=1S/C16H13N3O8S2/c17-9-1-3-11-8(5-9)6-14(29(25,26)27)15(16(11)21)19-18-12-4-2-10(20)7-13(12)28(22,23)24/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)/b19-18+","Oc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(O)c2ccc(cc2cc1S(=O)(=O)O)N","BTMR0052;BTMR1132;BTMR1133;BTMR1131","O-Dealkylation;O-Aryl dealkylation not adjacent to substituted carbon;O-Aryl demethylation;O-Aryl dealkylation adjacent to substituted carbon","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2C8",26852,"2-Naphthalenesulfonic acid, 7-amino-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)azo]-","16452-06-5","ZPRUFNWBYQKDGT-UHFFFAOYSA-N","QOAPTVGFZABYDW-VHEBQXMUSA-N","InChI=1S/C16H13N3O8S2/c17-9-1-3-11-8(5-9)6-14(29(25,26)27)15(16(11)21)19-18-12-4-2-10(20)7-13(12)28(22,23)24/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)/b19-18+","Oc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(O)c2ccc(cc2cc1S(=O)(=O)O)N","QOAPTVGFZABYDW-UHFFFAOYSA-N","InChI=1S/C16H13N3O8S2/c17-9-1-3-11-8(5-9)6-14(29(25,26)27)15(16(11)21)19-18-12-4-2-10(20)7-13(12)28(22,23)24/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)","Oc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)N","C16H13N3O8S2",0.965,0,439.014405866,440.021682318,462.003626946,457.048231424,438.007129414,498.028258781999]
["BTM198012",null,null,"QOTDONOLFHMLOT-UHFFFAOYSA-N","InChI=1S/C8H17NO2/c1-9-7(5-6-10)3-2-4-8(9)11/h7-8,10-11H,2-6H2,1H3","OCCC1CCCC(N1C)O","BTMR1081;BTMR1070","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N;Hydroxylation of heteroalicyclic secondary carbon","CYP2D6;CYP3A4",77003,"1-methylpiperidine-2-ethanol","533-15-3","OVMRRCXDBKEQIU-UHFFFAOYSA-N","QOTDONOLFHMLOT-UHFFFAOYSA-N","InChI=1S/C8H17NO2/c1-9-7(5-6-10)3-2-4-8(9)11/h7-8,10-11H,2-6H2,1H3","OCCC1CCCC(N1C)O","QOTDONOLFHMLOT-UHFFFAOYSA-N","InChI=1S/C8H17NO2/c1-9-7(5-6-10)3-2-4-8(9)11/h7-8,10-11H,2-6H2,1H3","OCCC1CCCC(N1C)O","C8H17N1O2",0.0779999999999999,0,159.125928794,160.133205246,182.115149874,177.159754352,158.118652342,218.139781709999]
["BTM198340",null,null,"QPMAUTKCVOSBRV-UHFFFAOYSA-N","InChI=1S/C22H22N3O2/c23-24-20-11-12-21(22(15-20)27-14-13-26)25(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-12,15,26H,13-14,16-17H2/q+1","OCCOc1cc([N+]#N)ccc1N(Cc1ccccc1)Cc1ccccc1","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",125925,"4-[bis(phenylmethyl)amino]-3-ethoxybenzenediazonium tetrafluoroborate","84788-07-8","LHXRLVZPBGUFMT-UHFFFAOYSA-N","QPMAUTKCVOSBRV-UHFFFAOYSA-N","InChI=1S/C22H22N3O2/c23-24-20-11-12-21(22(15-20)27-14-13-26)25(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-12,15,26H,13-14,16-17H2/q+1","OCCOc1cc([N+]#N)ccc1N(Cc1ccccc1)Cc1ccccc1","QPMAUTKCVOSBRV-UHFFFAOYSA-N","InChI=1S/C22H22N3O2/c23-24-20-11-12-21(22(15-20)27-14-13-26)25(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-12,15,26H,13-14,16-17H2/q+1","OCCOc1cc([N+]#N)ccc1N(Cc1ccccc1)Cc1ccccc1","C22H22N3O2",4.369,1,360.171201974,361.178478426,383.160423054,378.205027532,359.163925522,419.18505489]
["BTM198671",null,null,"QQDYAZSMGMPTEK-UHFFFAOYSA-N","InChI=1S/C49H74N14O12/c1-26(2)39(61-42(68)33(11-7-17-55-49(52)53)57-41(67)32(50)22-38(51)66)45(71)58-34(19-29-13-15-31(65)16-14-29)43(69)62-40(27(3)24-64)46(72)59-35(21-30-23-54-25-56-30)47(73)63-18-8-12-37(63)44(70)60-36(48(74)75)20-28-9-5-4-6-10-28/h4-6,9-10,13-16,26-27,30,32-37,39-40,54,56,64-65H,7-8,11-12,17-25,50H2,1-3H3,(H2,51,66)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,74,75)(H4,52,53,55)","OCC(C(C(=NC(C(=O)N1CCCC1C(=NC(C(=O)O)Cc1ccccc1)O)CC1NCNC1)O)N=C(C(N=C(C(C(C)C)N=C(C(N=C(C(CC(=N)O)N)O)CCCNC(=N)N)O)O)Cc1ccc(cc1)O)O)C","BTMR1061","Hydroxylation of terminal methyl","CYP3A4",76470,"angiotensinamide","53-73-6","JYPVVOOBQVVUQV-UHFFFAOYSA-N","QQDYAZSMGMPTEK-UHFFFAOYSA-N","InChI=1S/C49H74N14O12/c1-26(2)39(61-42(68)33(11-7-17-55-49(52)53)57-41(67)32(50)22-38(51)66)45(71)58-34(19-29-13-15-31(65)16-14-29)43(69)62-40(27(3)24-64)46(72)59-35(21-30-23-54-25-56-30)47(73)63-18-8-12-37(63)44(70)60-36(48(74)75)20-28-9-5-4-6-10-28/h4-6,9-10,13-16,26-27,30,32-37,39-40,54,56,64-65H,7-8,11-12,17-25,50H2,1-3H3,(H2,51,66)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,74,75)(H4,52,53,55)","OCC(C(C(=NC(C(=O)N1CCCC1C(=NC(C(=O)O)Cc1ccccc1)O)CC1NCNC1)O)N=C(C(N=C(C(C(C)C)N=C(C(N=C(C(CC(=N)O)N)O)CCCNC(=N)N)O)O)Cc1ccc(cc1)O)O)C","QQDYAZSMGMPTEK-UHFFFAOYSA-N","InChI=1S/C49H74N14O12/c1-26(2)39(61-42(68)33(11-7-17-55-49(52)53)57-41(67)32(50)22-38(51)66)45(71)58-34(19-29-13-15-31(65)16-14-29)43(69)62-40(27(3)24-64)46(72)59-35(21-30-23-54-25-56-30)47(73)63-18-8-12-37(63)44(70)60-36(48(74)75)20-28-9-5-4-6-10-28/h4-6,9-10,13-16,26-27,30,32-37,39-40,54,56,64-65H,7-8,11-12,17-25,50H2,1-3H3,(H2,51,66)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,74,75)(H4,52,53,55)","OCC(C(C(=NC(C(=O)N1CCCC1C(=NC(C(=O)O)Cc1ccccc1)O)CC1NCNC1)O)N=C(C(N=C(C(C(C)C)N=C(C(N=C(C(CC(=N)O)N)O)CCCNC(=N)N)O)O)Cc1ccc(cc1)O)O)C","C49H74N14O12",-2.421,0,1050.561063948,1051.5683404,1073.550285028,1068.594889506,1049.553787496,1109.574916864]
["BTM198696",null,null,"QQFLATWZCOCBMB-UHFFFAOYSA-N","InChI=1S/C9H17NO2/c1-10(2)9(12)7-5-3-4-6-8(7)11/h7,9,12H,3-6H2,1-2H3","CN(C(C1CCCCC1=O)O)C","BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2D6",23763,"2-[(dimethylamino)methyl]cyclohexan-1-one","15409-60-6","QDHLEFBSGUGHCL-UHFFFAOYSA-N","QQFLATWZCOCBMB-UHFFFAOYSA-N","InChI=1S/C9H17NO2/c1-10(2)9(12)7-5-3-4-6-8(7)11/h7,9,12H,3-6H2,1-2H3","CN(C(C1CCCCC1=O)O)C","QQFLATWZCOCBMB-UHFFFAOYSA-N","InChI=1S/C9H17NO2/c1-10(2)9(12)7-5-3-4-6-8(7)11/h7,9,12H,3-6H2,1-2H3","CN(C(C1CCCCC1=O)O)C","C9H17N1O2",0.536999999999999,0,171.125928794,172.133205246,194.115149874,189.159754352,170.118652342,230.139781709999]
["BTM199022",null,null,"QQWIJIMFRQGXLU-UHFFFAOYSA-N","InChI=1S/C23H33N2O3/c1-4-10-25-16-11-13(12(5-2)22(25)28)17-18(25)21(27)23(20(17)26)14-8-6-7-9-15(14)24(3)19(16)23/h6-9,12-13,16-22,26-28H,4-5,10-11H2,1-3H3/q+1","CCC[N+]12C(O)C(CC)C3C4C1C(O)C1(C(C2C3)N(C)c2c1cccc2)C4O","BTMR1067","Hydroxylation of alicyclic secondary carbon","CYP3A4","57663;57662","Prajmalium","35080-11-6","UAUHEPXILIZYCU-UHFFFAOYSA-N","QQWIJIMFRQGXLU-UHFFFAOYSA-N","InChI=1S/C23H33N2O3/c1-4-10-25-16-11-13(12(5-2)22(25)28)17-18(25)21(27)23(20(17)26)14-8-6-7-9-15(14)24(3)19(16)23/h6-9,12-13,16-22,26-28H,4-5,10-11H2,1-3H3/q+1","CCC[N+]12C(O)C(CC)C3C4C1C(O)C1(C(C2C3)N(C)c2c1cccc2)C4O","QQWIJIMFRQGXLU-UHFFFAOYSA-N","InChI=1S/C23H33N2O3/c1-4-10-25-16-11-13(12(5-2)22(25)28)17-18(25)21(27)23(20(17)26)14-8-6-7-9-15(14)24(3)19(16)23/h6-9,12-13,16-22,26-28H,4-5,10-11H2,1-3H3/q+1","CCC[N+]12C(O)C(CC)C3C4C1C(O)C1(C(C2C3)N(C)c2c1cccc2)C4O","C23H33N2O3",1.726,1,385.249117936,386.256394388,408.238339016,403.282943494,384.241841484,444.262970851999]
["BTM199355",null,null,"QRPGMSMWNWNQEX-UHFFFAOYSA-N","InChI=1S/C9H8Br2O3/c10-6(7(11)9(12)13)4-2-1-3-5-8(4)14-5/h1-3,5-8H,(H,12,13)","OC(=O)C(C(C1=CC=CC2C1O2)Br)Br","BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",92972,"2,3-dibromo-3-phenylpropionic acid","6286-30-2","FXJWTHBNVZNQQP-UHFFFAOYSA-N","QRPGMSMWNWNQEX-UHFFFAOYSA-N","InChI=1S/C9H8Br2O3/c10-6(7(11)9(12)13)4-2-1-3-5-8(4)14-5/h1-3,5-8H,(H,12,13)","OC(=O)C(C(C1=CC=CC2C1O2)Br)Br","QRPGMSMWNWNQEX-UHFFFAOYSA-N","InChI=1S/C9H8Br2O3/c10-6(7(11)9(12)13)4-2-1-3-5-8(4)14-5/h1-3,5-8H,(H,12,13)","OC(=O)C(C(C1=CC=CC2C1O2)Br)Br","C9H8Br2O3",1.129,0,321.884019916,322.891296368,344.873240996,339.917845474,320.876743464,380.897872831999]
["BTM199681",null,null,"QSGNARBDHWTTGG-CAHBRXDMSA-N","InChI=1S/C37H25N7O11S2/c38-18-1-4-21-17(13-18)14-32(57(52,53)54)34(35(21)46)44-42-27-9-10-29(33-23(27)6-12-31-36(33)55-31)43-41-28-8-7-26(22-5-3-20(16-24(22)28)56(49,50)51)40-39-19-2-11-30(45)25(15-19)37(47)48/h1-16,19,31,34,36H,38H2,(H,47,48)(H,49,50,51)(H,52,53,54)/b40-39+,43-41+,44-42?","Nc1ccc2c(c1)C=C(C(C2=O)N=Nc1ccc(c2c1C=CC1C2O1)/N=N/c1ccc(c2c1cc(cc2)S(=O)(=O)O)/N=N/C1C=CC(=O)C(=C1)C(=O)O)S(=O)(=O)O","BTMR1027","Epoxidation of arene","CYP2C9;CYP3A4",62246,"Trisodium 5-[[4-[[4-[(6-amino-1-hydroxy-3-sulphonato-2-naphthyl)azo]-1-naphthyl]azo]-6-sulphonato-1-naphthyl]azo]salicylate","3841-15-4","CVZASELXBMOKGD-UHFFFAOYSA-N","QSGNARBDHWTTGG-CAHBRXDMSA-N","InChI=1S/C37H25N7O11S2/c38-18-1-4-21-17(13-18)14-32(57(52,53)54)34(35(21)46)44-42-27-9-10-29(33-23(27)6-12-31-36(33)55-31)43-41-28-8-7-26(22-5-3-20(16-24(22)28)56(49,50)51)40-39-19-2-11-30(45)25(15-19)37(47)48/h1-16,19,31,34,36H,38H2,(H,47,48)(H,49,50,51)(H,52,53,54)/b40-39+,43-41+,44-42?","Nc1ccc2c(c1)C=C(C(C2=O)N=Nc1ccc(c2c1C=CC1C2O1)/N=N/c1ccc(c2c1cc(cc2)S(=O)(=O)O)/N=N/C1C=CC(=O)C(=C1)C(=O)O)S(=O)(=O)O","QSGNARBDHWTTGG-UHFFFAOYSA-N","InChI=1S/C37H25N7O11S2/c38-18-1-4-21-17(13-18)14-32(57(52,53)54)34(35(21)46)44-42-27-9-10-29(33-23(27)6-12-31-36(33)55-31)43-41-28-8-7-26(22-5-3-20(16-24(22)28)56(49,50)51)40-39-19-2-11-30(45)25(15-19)37(47)48/h1-16,19,31,34,36H,38H2,(H,47,48)(H,49,50,51)(H,52,53,54)","Nc1ccc2c(c1)C=C(C(C2=O)N=Nc1ccc(c2c1C=CC1C2O1)N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=NC1C=CC(=O)C(=C1)C(=O)O)S(=O)(=O)O","C37H25N7O11S2",4.119,0,807.10534615,808.112622602,830.09456723,825.139171708,806.098069698,866.119199066]
["BTM200011",null,null,"QSWGLHVMDRDFRC-UHFFFAOYSA-N","InChI=1S/C28H28O7/c29-25-2-1-3-26(35-17-24-16-34-24)28(25)27(18-4-8-20(9-5-18)30-12-22-14-32-22)19-6-10-21(11-7-19)31-13-23-15-33-23/h1-11,22-24,27,29H,12-17H2","Oc1cccc(c1C(c1ccc(cc1)OCC1OC1)c1ccc(cc1)OCC1OC1)OCC1OC1","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C19;CYP2D6;CYP3A4",100696,"2,2'-[[o-(oxiranylmethoxy)benzylidene]bis(p-phenyleneoxymethylene)]bisoxirane","67786-03-2","KRHGLLRSPLUIHI-UHFFFAOYSA-N","QSWGLHVMDRDFRC-UHFFFAOYSA-N","InChI=1S/C28H28O7/c29-25-2-1-3-26(35-17-24-16-34-24)28(25)27(18-4-8-20(9-5-18)30-12-22-14-32-22)19-6-10-21(11-7-19)31-13-23-15-33-23/h1-11,22-24,27,29H,12-17H2","Oc1cccc(c1C(c1ccc(cc1)OCC1OC1)c1ccc(cc1)OCC1OC1)OCC1OC1","QSWGLHVMDRDFRC-UHFFFAOYSA-N","InChI=1S/C28H28O7/c29-25-2-1-3-26(35-17-24-16-34-24)28(25)27(18-4-8-20(9-5-18)30-12-22-14-32-22)19-6-10-21(11-7-19)31-13-23-15-33-23/h1-11,22-24,27,29H,12-17H2","Oc1cccc(c1C(c1ccc(cc1)OCC1OC1)c1ccc(cc1)OCC1OC1)OCC1OC1","C28H28O7",3.694,0,476.183503236,477.190779688,499.172724316,494.217328794,475.176226784,535.197356152]
["BTM200344",null,null,"QTOKANSUESOHOH-FUEWEDNTSA-N","InChI=1S/C26H21ClN4O3/c1-14-11-17(4-9-23(14)32)28-30-21-7-3-16(13-20(21)27)19-6-8-22(26-25(19)34-26)31-29-18-5-10-24(33)15(2)12-18/h3-13,25-26,32-33H,1-2H3/b30-28+,31-29+","Clc1cc(ccc1/N=N/c1ccc(c(c1)C)O)C1=CC=C(C2C1O2)/N=N/c1ccc(c(c1)C)O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",71415,"Phenol, 4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[2-methyl-","49744-32-3","RKYWHGMMZMVODH-UHFFFAOYSA-N","QTOKANSUESOHOH-FUEWEDNTSA-N","InChI=1S/C26H21ClN4O3/c1-14-11-17(4-9-23(14)32)28-30-21-7-3-16(13-20(21)27)19-6-8-22(26-25(19)34-26)31-29-18-5-10-24(33)15(2)12-18/h3-13,25-26,32-33H,1-2H3/b30-28+,31-29+","Clc1cc(ccc1/N=N/c1ccc(c(c1)C)O)C1=CC=C(C2C1O2)/N=N/c1ccc(c(c1)C)O","QTOKANSUESOHOH-UHFFFAOYSA-N","InChI=1S/C26H21ClN4O3/c1-14-11-17(4-9-23(14)32)28-30-21-7-3-16(13-20(21)27)19-6-8-22(26-25(19)34-26)31-29-18-5-10-24(33)15(2)12-18/h3-13,25-26,32-33H,1-2H3","Clc1cc(ccc1N=Nc1ccc(c(c1)C)O)C1=CC=C(C2C1O2)N=Nc1ccc(c(c1)C)O","C26H21Cl1N4O3",6.736,0,472.130218282,473.137494734,495.119439362,490.16404384,471.12294183,531.144071198]
["BTM200673","N-[2-hydroxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide",null,"QUFVBOOTJXTCEE-UHFFFAOYSA-N","InChI=1S/C14H16N2O5/c1-8(17)5-13(20)15-10-3-4-11(12(19)7-10)16-14(21)6-9(2)18/h3-4,7,19H,5-6H2,1-2H3,(H,15,20)(H,16,21)","CC(=O)CC(=Nc1ccc(c(c1)O)N=C(CC(=O)C)O)O","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP3A4",42458,"Butanamide, N,N'-1,4-phenylenebis[3-oxo-","24731-73-5","OWGNKUKYZPVEFS-UHFFFAOYSA-N","QUFVBOOTJXTCEE-UHFFFAOYSA-N","InChI=1S/C14H16N2O5/c1-8(17)5-13(20)15-10-3-4-11(12(19)7-10)16-14(21)6-9(2)18/h3-4,7,19H,5-6H2,1-2H3,(H,15,20)(H,16,21)","CC(=O)CC(=Nc1ccc(c(c1)O)N=C(CC(=O)C)O)O","QUFVBOOTJXTCEE-UHFFFAOYSA-N","InChI=1S/C14H16N2O5/c1-8(17)5-13(20)15-10-3-4-11(12(19)7-10)16-14(21)6-9(2)18/h3-4,7,19H,5-6H2,1-2H3,(H,15,20)(H,16,21)","CC(=O)CC(=Nc1ccc(c(c1)O)N=C(CC(=O)C)O)O","C14H16N2O5",-0.34,0,292.105921632,293.113198084,315.095142712,310.13974719,291.09864518,351.119774548]
["BTM201005",null,null,"QUXOBGKHVDWLKS-UHFFFAOYSA-N","InChI=1S/C16H18ClN3O4S/c1-4-24-15(22)10-8-19-16(25-3)20-14(10)18-7-9-5-11(17)13(23-2)6-12(9)21/h5-6,8,21H,4,7H2,1-3H3,(H,18,19,20)","CCOC(=O)c1cnc([nH]c1=NCc1cc(Cl)c(cc1O)OC)SC","BTMR1041","Hydroxylation of aromatic carbon para to halide group","CYP1A2;CYP3A4",55135,"Ethyl 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-(methylsulfanyl)pyrimidine-5-carboxylate","330785-81-4","WLOQDGSMJNYRRC-UHFFFAOYSA-N","QUXOBGKHVDWLKS-UHFFFAOYSA-N","InChI=1S/C16H18ClN3O4S/c1-4-24-15(22)10-8-19-16(25-3)20-14(10)18-7-9-5-11(17)13(23-2)6-12(9)21/h5-6,8,21H,4,7H2,1-3H3,(H,18,19,20)","CCOC(=O)c1cnc([nH]c1=NCc1cc(Cl)c(cc1O)OC)SC","QUXOBGKHVDWLKS-UHFFFAOYSA-N","InChI=1S/C16H18ClN3O4S/c1-4-24-15(22)10-8-19-16(25-3)20-14(10)18-7-9-5-11(17)13(23-2)6-12(9)21/h5-6,8,21H,4,7H2,1-3H3,(H,18,19,20)","CCOC(=O)c1cnc([nH]c1=NCc1cc(Cl)c(cc1O)OC)SC","C16H18Cl1N3O4S1",3.73799999999999,0,383.070654526,384.077930978,406.059875606,401.104480084,382.063378074,442.084507442]
["BTM201332","chrysene-2,8-diol",null,"QVOMHFSPNQLDLO-UHFFFAOYSA-N","InChI=1S/C18H12O2/c19-13-3-7-15-11(9-13)1-5-17-16-8-4-14(20)10-12(16)2-6-18(15)17/h1-10,19-20H","Oc1ccc2c(c1)ccc1c2ccc2c1ccc(c2)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",98396,"2-hydroxychrysene","65945-06-4","RSBSTIBFPNNSTH-UHFFFAOYSA-N","QVOMHFSPNQLDLO-UHFFFAOYSA-N","InChI=1S/C18H12O2/c19-13-3-7-15-11(9-13)1-5-17-16-8-4-14(20)10-12(16)2-6-18(15)17/h1-10,19-20H","Oc1ccc2c(c1)ccc1c2ccc2c1ccc(c2)O","QVOMHFSPNQLDLO-UHFFFAOYSA-N","InChI=1S/C18H12O2/c19-13-3-7-15-11(9-13)1-5-17-16-8-4-14(20)10-12(16)2-6-18(15)17/h1-10,19-20H","Oc1ccc2c(c1)ccc1c2ccc2c1ccc(c2)O","C18H12O2",5.00799999999999,0,260.083729624,261.091006076,283.072950704,278.117555182,259.076453172,319.097582539999]
["BTM201663",null,null,"QWGVVGZQVILEDG-UHFFFAOYSA-N","InChI=1S/C13H19N3O3/c1-4-18-10(17)6-9(14)15-16-11-7(2)5-8(3)12-13(11)19-12/h5,9,12-13H,4,6,14H2,1-3H3","CCOC(=O)CC(N=NC1=C(C)C=C(C2C1O2)C)N","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",137032,"Ethyl 3-[2-(2-chloro-4,6-dimethylphenyl)hydrazino]-3-iminopropionate","93919-54-1","KHEQJYTZXXHOQH-UHFFFAOYSA-N","QWGVVGZQVILEDG-UHFFFAOYSA-N","InChI=1S/C13H19N3O3/c1-4-18-10(17)6-9(14)15-16-11-7(2)5-8(3)12-13(11)19-12/h5,9,12-13H,4,6,14H2,1-3H3","CCOC(=O)CC(N=NC1=C(C)C=C(C2C1O2)C)N","QWGVVGZQVILEDG-UHFFFAOYSA-N","InChI=1S/C13H19N3O3/c1-4-18-10(17)6-9(14)15-16-11-7(2)5-8(3)12-13(11)19-12/h5,9,12-13H,4,6,14H2,1-3H3","CCOC(=O)CC(N=NC1=C(C)C=C(C2C1O2)C)N","C13H19N3O3",0.839,0,265.142641498,266.14991795,288.131862578,283.176467056,264.135365046,324.156494413999]
["BTM201994",null,null,"QWYXLQBPGOPFLE-UHFFFAOYSA-N","InChI=1S/C19H26N2O4/c1-13(7-14-3-5-18(25-2)6-4-14)20-11-19(23)16-8-15(12-22)9-17(10-16)21-24/h3-6,8-10,13,19-24H,7,11-12H2,1-2H3","COc1ccc(cc1)CC(NCC(c1cc(CO)cc(c1)NO)O)C","BTMR0042;BTMR1103","N-Hydroxylation of primary arylamine;N-Hydroxylation of aniline to hydroxylamine","CYP1A2;CYP2C9;CYP2C19;CYP3A4",135147,"NAMINTEROL","93047-40-6","NHMIZLSLXVYTTL-UHFFFAOYSA-N","QWYXLQBPGOPFLE-UHFFFAOYSA-N","InChI=1S/C19H26N2O4/c1-13(7-14-3-5-18(25-2)6-4-14)20-11-19(23)16-8-15(12-22)9-17(10-16)21-24/h3-6,8-10,13,19-24H,7,11-12H2,1-2H3","COc1ccc(cc1)CC(NCC(c1cc(CO)cc(c1)NO)O)C","QWYXLQBPGOPFLE-UHFFFAOYSA-N","InChI=1S/C19H26N2O4/c1-13(7-14-3-5-18(25-2)6-4-14)20-11-19(23)16-8-15(12-22)9-17(10-16)21-24/h3-6,8-10,13,19-24H,7,11-12H2,1-2H3","COc1ccc(cc1)CC(NCC(c1cc(CO)cc(c1)NO)O)C","C19H26N2O4",1.67399999999999,0,346.189257332,347.196533784,369.178478412,364.22308289,345.18198088,405.203110248]
["BTM202323",null,null,"QXQZBGQFBXUZKA-MTYIGYMJSA-N","InChI=1S/C21H32O2/c1-15(14-19-20(23-19)17(3)11-13-22-6)9-10-18-16(2)8-7-12-21(18,4)5/h9-11,14,19-20H,7-8,12-13H2,1-6H3/b10-9+,15-14?,17-11?","COCC=C(C1OC1C=C(/C=C/C1=C(C)CCCC1(C)C)C)C","BTMR0109","Epoxidation of alkene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",54281,"(all-E)-2-(9-methoxy-3,7-dimethyl-1,3,5,7-nonatetraenyl)-1,3,3-trimethylcyclohexene","32450-56-9","XWULCDOSZPRLEQ-UHFFFAOYSA-N","QXQZBGQFBXUZKA-MTYIGYMJSA-N","InChI=1S/C21H32O2/c1-15(14-19-20(23-19)17(3)11-13-22-6)9-10-18-16(2)8-7-12-21(18,4)5/h9-11,14,19-20H,7-8,12-13H2,1-6H3/b10-9+,15-14?,17-11?","COCC=C(C1OC1C=C(/C=C/C1=C(C)CCCC1(C)C)C)C","QXQZBGQFBXUZKA-UHFFFAOYSA-N","InChI=1S/C21H32O2/c1-15(14-19-20(23-19)17(3)11-13-22-6)9-10-18-16(2)8-7-12-21(18,4)5/h9-11,14,19-20H,7-8,12-13H2,1-6H3","COCC=C(C1OC1C=C(C=CC1=C(C)CCCC1(C)C)C)C","C21H32O2",5.154,0,316.240230264,317.247506716,339.229451344,334.274055822,315.232953812,375.25408318]
["BTM202654",null,null,"QYIQIYRMLRWZKZ-WCWDXBQESA-N","InChI=1S/C21H21N5O7/c1-15(28)32-10-8-25(9-11-33-21(29)14-27)18-4-2-17(3-5-18)23-24-20-7-6-19(26(30)31)12-16(20)13-22/h2-7,12,27H,8-11,14H2,1H3/b24-23+","OCC(=O)OCCN(c1ccc(cc1)/N=N/c1ccc(cc1C#N)N(=O)=O)CCOC(=O)C","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP1A2;CYP2A6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4","11244;51301","Benzonitrile, 2-[2-[4-[bis[2-(acetyloxy)ethyl]amino]phenyl]diazenyl]-5-nitro-;Disperse Red 82","12223-42-6;30124-94-8","GRMDKKJYMUDEJO-UHFFFAOYSA-N","QYIQIYRMLRWZKZ-WCWDXBQESA-N","InChI=1S/C21H21N5O7/c1-15(28)32-10-8-25(9-11-33-21(29)14-27)18-4-2-17(3-5-18)23-24-20-7-6-19(26(30)31)12-16(20)13-22/h2-7,12,27H,8-11,14H2,1H3/b24-23+","OCC(=O)OCCN(c1ccc(cc1)/N=N/c1ccc(cc1C#N)[N+](=O)[O-])CCOC(=O)C","QYIQIYRMLRWZKZ-UHFFFAOYSA-N","InChI=1S/C21H21N5O7/c1-15(28)32-10-8-25(9-11-33-21(29)14-27)18-4-2-17(3-5-18)23-24-20-7-6-19(26(30)31)12-16(20)13-22/h2-7,12,27H,8-11,14H2,1H3","OCC(=O)OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCOC(=O)C","C21H21N5O7",2.989,0,455.144098062,456.151374514,478.133319142,473.17792362,454.13682161,514.157950977999]
["BTM202680",null,null,"QYKGUJXVEVLVBF-UHFFFAOYSA-N","InChI=1S/C10H9NO/c11-7-2-3-8-6(5-7)1-4-9-10(8)12-9/h1-5,9-10H,11H2","Nc1ccc2c(c1)C=CC1C2O1","BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2E1;CYP3A4",80611,"2-naphthylammonium acetate","553-00-4","JBIJLHTVPXGSAM-UHFFFAOYSA-N","QYKGUJXVEVLVBF-UHFFFAOYSA-N","InChI=1S/C10H9NO/c11-7-2-3-8-6(5-7)1-4-9-10(8)12-9/h1-5,9-10H,11H2","Nc1ccc2c(c1)C=CC1C2O1","QYKGUJXVEVLVBF-UHFFFAOYSA-N","InChI=1S/C10H9NO/c11-7-2-3-8-6(5-7)1-4-9-10(8)12-9/h1-5,9-10H,11H2","Nc1ccc2c(c1)C=CC1C2O1","C10H9N1O1",1.199,0,159.068413918,160.07569037,182.057634998,177.102239476,158.061137466,218.082266834]
["BTM203009",null,null,"QZADUKWSCDUNCN-UHFFFAOYSA-N","InChI=1S/C33H24N8O9S/c34-19-5-4-8-22(15-19)41-32(45)28(29(40-41)33(46)47)39-37-21-11-9-17(10-12-21)31(44)35-24-13-18-14-26(51(48,49)50)27(30(43)23(18)16-25(24)42)38-36-20-6-2-1-3-7-20/h1-16,27-28,42H,34H2,(H,35,44)(H,46,47)(H,48,49,50)","OS(=O)(=O)C1=Cc2cc(NC(=O)c3ccc(cc3)N=NC3C(=O)N(N=C3C(=O)O)c3cccc(c3)N)c(cc2C(=O)C1N=Nc1ccccc1)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP3A4",85421,"Disodium 1-(3-aminophenyl)-4,5-dihydro-4-[[4-[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]phenyl]azo]-5-oxo-1H-pyrazole-3-carboxylate","5852-25-5","CEYREZUCJBACQQ-UHFFFAOYSA-N","QZADUKWSCDUNCN-UHFFFAOYSA-N","InChI=1S/C33H24N8O9S/c34-19-5-4-8-22(15-19)41-32(45)28(29(40-41)33(46)47)39-37-21-11-9-17(10-12-21)31(44)35-24-13-18-14-26(51(48,49)50)27(30(43)23(18)16-25(24)42)38-36-20-6-2-1-3-7-20/h1-16,27-28,42H,34H2,(H,35,44)(H,46,47)(H,48,49,50)","OS(=O)(=O)C1=Cc2cc(NC(=O)c3ccc(cc3)N=NC3C(=O)N(N=C3C(=O)O)c3cccc(c3)N)c(cc2C(=O)C1N=Nc1ccccc1)O","QZADUKWSCDUNCN-UHFFFAOYSA-N","InChI=1S/C33H24N8O9S/c34-19-5-4-8-22(15-19)41-32(45)28(29(40-41)33(46)47)39-37-21-11-9-17(10-12-21)31(44)35-24-13-18-14-26(51(48,49)50)27(30(43)23(18)16-25(24)42)38-36-20-6-2-1-3-7-20/h1-16,27-28,42H,34H2,(H,35,44)(H,46,47)(H,48,49,50)","OS(=O)(=O)C1=Cc2cc(NC(=O)c3ccc(cc3)N=NC3C(=O)N(N=C3C(=O)O)c3cccc(c3)N)c(cc2C(=O)C1N=Nc1ccccc1)O","C33H24N8O9S1",1.254,0,708.138695158,709.14597161,731.127916238,726.172520716,707.131418706,767.152548074]
["BTM203341",null,null,"QZSGOJLKYQNDOV-UHFFFAOYSA-N","InChI=1S/C14H14IO3/c1-16-10-5-3-9(4-6-10)15-11-7-8-12(17-2)14-13(11)18-14/h3-8,13-14H,1-2H3/q+1","COC1=CC=C(C2C1O2)[I+]c1ccc(cc1)OC","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",32764,"Bis(p-methoxyphenyl)iodonium bromide","19231-06-2","DWBJZABVMXQFPV-UHFFFAOYSA-N","QZSGOJLKYQNDOV-UHFFFAOYSA-N","InChI=1S/C14H14IO3/c1-16-10-5-3-9(4-6-10)15-11-7-8-12(17-2)14-13(11)18-14/h3-8,13-14H,1-2H3/q+1","COC1=CC=C(C2C1O2)[I+]c1ccc(cc1)OC","QZSGOJLKYQNDOV-UHFFFAOYSA-N","InChI=1S/C14H14IO3/c1-16-10-5-3-9(4-6-10)15-11-7-8-12(17-2)14-13(11)18-14/h3-8,13-14H,1-2H3/q+1","COC1=CC=C(C2C1O2)[I+]c1ccc(cc1)OC","C14H14I1O3",2.065,1,356.998767308,358.00604376,379.987988388,375.032592866,355.991490856,416.012620223999]
["BTM203670",null,null,"RAJIAKWWALQDSZ-UHFFFAOYSA-N","InChI=1S/C14H12N2O3/c1-2-15-12-7-6-9(16(18)19)8-11(12)10-4-3-5-13(17)14(10)15/h3-8,17H,2H2,1H3","CCn1c2ccc(cc2c2c1c(O)ccc2)N(=O)=O","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",129103,"9-Ethyl-3-nitro-9H-carbazole","86-20-4","WONHLSYSHMRRGO-UHFFFAOYSA-N","RAJIAKWWALQDSZ-UHFFFAOYSA-N","InChI=1S/C14H12N2O3/c1-2-15-12-7-6-9(16(18)19)8-11(12)10-4-3-5-13(17)14(10)15/h3-8,17H,2H2,1H3","CCn1c2ccc(cc2c2c1c(O)ccc2)[N+](=O)[O-]","RAJIAKWWALQDSZ-UHFFFAOYSA-N","InChI=1S/C14H12N2O3/c1-2-15-12-7-6-9(16(18)19)8-11(12)10-4-3-5-13(17)14(10)15/h3-8,17H,2H2,1H3","CCn1c2ccc(cc2c2c1c(O)ccc2)[N+](=O)[O-]","C14H12N2O3",3.744,0,256.084792264,257.09206871599997,279.074013344,274.118617822,255.077515812,315.09864518]
["BTM204001",null,null,"RBCSZSRNZCRWAB-UHFFFAOYSA-N","InChI=1S/C7H5ClN2O2/c8-4-1-2-6-5(3-4)9-7(10-11)12-6/h1-3,11H,(H,9,10)","ONc1nc2c(o1)ccc(c2)Cl","BTMR0042","N-Hydroxylation of primary arylamine","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",89285,"Zoxazolamine","61-80-3","YGCODSQDUUUKIV-UHFFFAOYSA-N","RBCSZSRNZCRWAB-UHFFFAOYSA-N","InChI=1S/C7H5ClN2O2/c8-4-1-2-6-5(3-4)9-7(10-11)12-6/h1-3,11H,(H,9,10)","ONc1nc2c(o1)ccc(c2)Cl","RBCSZSRNZCRWAB-UHFFFAOYSA-N","InChI=1S/C7H5ClN2O2/c8-4-1-2-6-5(3-4)9-7(10-11)12-6/h1-3,11H,(H,9,10)","ONc1nc2c(o1)ccc(c2)Cl","C7H5Cl1N2O2",1.635,0,184.00395513,185.011231582,206.99317621,202.037780688,182.996678678,243.017808045999]
["BTM204331","2-[(4-aminophenyl)amino]ethanol",null,"RBUQOUQQUQCSAU-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c9-7-1-3-8(4-2-7)10-5-6-11/h1-4,10-11H,5-6,9H2","OCCNc1ccc(cc1)N","BTMR1145;BTMR1142;BTMR1129","N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine;O-Dealkylation of dialkylether","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4","79235;135969;44403;112265","(p-ammoniophenyl)bis(2-hydroxyethyl)ammonium sulphate;N-(2-(2-Methoxyethoxy)ethyl)benzene-1,4-diamine;Bis[(p-aminophenyl)ethyl(2-hydroxyethyl)ammonium] sulphate;N-(2-methoxyethyl)benzene-1,4-diamine dihydrochloride","54381-16-7;93803-69-1;25646-78-0;72584-59-9","ISCYHXYLVTWDJT-UHFFFAOYSA-N;PTMJZCOPVRHVKJ-UHFFFAOYSA-N;WFXLRLQSHRNHCE-UHFFFAOYSA-N;XCJRRZLPXALCIP-UHFFFAOYSA-N","RBUQOUQQUQCSAU-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c9-7-1-3-8(4-2-7)10-5-6-11/h1-4,10-11H,5-6,9H2","OCCNc1ccc(cc1)N","RBUQOUQQUQCSAU-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c9-7-1-3-8(4-2-7)10-5-6-11/h1-4,10-11H,5-6,9H2","OCCNc1ccc(cc1)N","C8H12N2O1",0.142,0,152.094963024,153.102239476,175.084184104,170.128788582,151.087686572,211.10881594]
["BTM204661",null,null,"RCNOGMNACKQXLU-UHFFFAOYSA-N","InChI=1S/C8H4F4O2/c9-7(14)4-1-2-5(6(13)3-4)8(10,11)12/h1-3,13H","FC(=O)c1ccc(c(c1)O)C(F)(F)F","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",60047,"4-(trifluoromethyl)benzoyl fluoride","368-94-5","RULVRLLGHXQORW-UHFFFAOYSA-N","RCNOGMNACKQXLU-UHFFFAOYSA-N","InChI=1S/C8H4F4O2/c9-7(14)4-1-2-5(6(13)3-4)8(10,11)12/h1-3,13H","FC(=O)c1ccc(c(c1)O)C(F)(F)F","RCNOGMNACKQXLU-UHFFFAOYSA-N","InChI=1S/C8H4F4O2/c9-7(14)4-1-2-5(6(13)3-4)8(10,11)12/h1-3,13H","FC(=O)c1ccc(c(c1)O)C(F)(F)F","C8H4F4O2",2.353,0,208.014742168,209.02201862,231.003963248,226.048567726,207.007465716,267.028595083999]
["BTM204994",null,null,"RDELZIWYOSEDSV-XUXOKTBYSA-N","InChI=1S/C31H27N5O7S2/c1-2-36(20-21-18-25(44(38,39)40)13-17-31(21)37)24-10-8-23(9-11-24)33-35-30-16-15-29(34-32-22-6-4-3-5-7-22)27-14-12-26(19-28(27)30)45(41,42)43/h3-19,37H,2,20H2,1H3,(H,38,39,40)(H,41,42,43)/b34-32+,35-33+","CCN(c1ccc(cc1)/N=N/c1ccc(c2c1cc(cc2)S(=O)(=O)O)/N=N/c1ccccc1)Cc1cc(ccc1O)S(=O)(=O)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",91762,"Disodium 8-[[4-[ethyl[(3-sulphonatophenyl)methyl]amino]phenyl]azo]-5-(phenylazo)naphthalene-2-sulphonate","62133-80-6","TZXWSBBXDTTYMA-UHFFFAOYSA-N","RDELZIWYOSEDSV-XUXOKTBYSA-N","InChI=1S/C31H27N5O7S2/c1-2-36(20-21-18-25(44(38,39)40)13-17-31(21)37)24-10-8-23(9-11-24)33-35-30-16-15-29(34-32-22-6-4-3-5-7-22)27-14-12-26(19-28(27)30)45(41,42)43/h3-19,37H,2,20H2,1H3,(H,38,39,40)(H,41,42,43)/b34-32+,35-33+","CCN(c1ccc(cc1)/N=N/c1ccc(c2c1cc(cc2)S(=O)(=O)O)/N=N/c1ccccc1)Cc1cc(ccc1O)S(=O)(=O)O","RDELZIWYOSEDSV-UHFFFAOYSA-N","InChI=1S/C31H27N5O7S2/c1-2-36(20-21-18-25(44(38,39)40)13-17-31(21)37)24-10-8-23(9-11-24)33-35-30-16-15-29(34-32-22-6-4-3-5-7-22)27-14-12-26(19-28(27)30)45(41,42)43/h3-19,37H,2,20H2,1H3,(H,38,39,40)(H,41,42,43)","CCN(c1ccc(cc1)N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1ccccc1)Cc1cc(ccc1O)S(=O)(=O)O","C31H27N5O7S2",6.64799999999999,0,645.135189714,646.142466166,668.124410794,663.169015272,644.127913262,704.149042629999]
["BTM205321",null,null,"RDUZUYDZUSJYBJ-ISLYRVAYSA-N","InChI=1S/C15H18N4O3S/c1-19(2)23(21,22)14-6-4-13(5-7-14)17-18-15-8-3-12(16)9-11(15)10-20/h3-9,20H,10,16H2,1-2H3/b18-17+","OCc1cc(N)ccc1/N=N/c1ccc(cc1)S(=O)(=O)N(C)C","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",136091,"p-[(4-amino-o-tolyl)azo]-N,N-dimethylbenzenesulphonamide","93805-42-6","SMSKXAUMUGPIAO-UHFFFAOYSA-N","RDUZUYDZUSJYBJ-ISLYRVAYSA-N","InChI=1S/C15H18N4O3S/c1-19(2)23(21,22)14-6-4-13(5-7-14)17-18-15-8-3-12(16)9-11(15)10-20/h3-9,20H,10,16H2,1-2H3/b18-17+","OCc1cc(N)ccc1/N=N/c1ccc(cc1)S(=O)(=O)N(C)C","RDUZUYDZUSJYBJ-UHFFFAOYSA-N","InChI=1S/C15H18N4O3S/c1-19(2)23(21,22)14-6-4-13(5-7-14)17-18-15-8-3-12(16)9-11(15)10-20/h3-9,20H,10,16H2,1-2H3","OCc1cc(N)ccc1N=Nc1ccc(cc1)S(=O)(=O)N(C)C","C15H18N4O3S1",1.6,0,334.109961206,335.117237658,357.099182286,352.143786764,333.102684754,393.123814121999]
["BTM205638",null,null,"REJWFYCUMPFMDV-UHFFFAOYSA-N","InChI=1S/C28H38NO5/c1-3-4-14-32-22-12-8-19(9-13-22)17-29(2)20-10-11-21(29)16-23(15-20)33-28(31)25(18-30)24-6-5-7-26-27(24)34-26/h5-9,12-13,20-21,23,25-27,30H,3-4,10-11,14-18H2,1-2H3/q+1","CCCCOc1ccc(cc1)C[N+]1(C)C2CCC1CC(C2)OC(=O)C(C1=CC=CC2C1O2)CO","BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP2C19;CYP3A4",49643,"Butropium bromide","29025-14-7","ALVDDLOWVXJXCD-UHFFFAOYSA-N","REJWFYCUMPFMDV-UHFFFAOYSA-N","InChI=1S/C28H38NO5/c1-3-4-14-32-22-12-8-19(9-13-22)17-29(2)20-10-11-21(29)16-23(15-20)33-28(31)25(18-30)24-6-5-7-26-27(24)34-26/h5-9,12-13,20-21,23,25-27,30H,3-4,10-11,14-18H2,1-2H3/q+1","CCCCOc1ccc(cc1)C[N+]1(C)C2CCC1CC(C2)OC(=O)C(C1=CC=CC2C1O2)CO","REJWFYCUMPFMDV-UHFFFAOYSA-N","InChI=1S/C28H38NO5/c1-3-4-14-32-22-12-8-19(9-13-22)17-29(2)20-10-11-21(29)16-23(15-20)33-28(31)25(18-30)24-6-5-7-26-27(24)34-26/h5-9,12-13,20-21,23,25-27,30H,3-4,10-11,14-18H2,1-2H3/q+1","CCCCOc1ccc(cc1)C[N+]1(C)C2CCC1CC(C2)OC(=O)C(C1=CC=CC2C1O2)CO","C28H38N1O5",2.893,1,468.274998326,469.282274778,491.264219406,486.308823884,467.267721874,527.288851242]
["BTM205985",null,null,"RFCDPHRHQMRMBV-UHFFFAOYSA-N","InChI=1S/C48H54N4O10S/c1-6-8-9-10-11-12-13-14-15-18-42(53)32-21-20-31(3)40(29-32)49-46(56)39-30-41(38-17-16-19-43(54)44(38)45(39)55)51-50-35-22-24-37(25-23-35)63(59,60)52(7-2)36-27-33(47(57)61-4)26-34(28-36)48(58)62-5/h16-17,19-30,41,54H,6-15,18H2,1-5H3,(H,49,56)","CCCCCCCCCCCC(=O)c1ccc(c(c1)N=C(C1=CC(N=Nc2ccc(cc2)S(=O)(=O)N(c2cc(cc(c2)C(=O)OC)C(=O)OC)CC)c2c(C1=O)c(O)ccc2)O)C","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP2D6;CYP3A4",87856,"1,3-Benzenedicarboxylic acid, 5-[ethyl[[4-[[4-hydroxy-3-[[[2-methyl-5-(1-oxododecyl)phenyl]amino]carbonyl]-1-naphthalenyl]azo]phenyl]sulfonyl]amino]-, dimethyl ester","60033-54-7","WHFVZSLZKZDNNY-UHFFFAOYSA-N","RFCDPHRHQMRMBV-UHFFFAOYSA-N","InChI=1S/C48H54N4O10S/c1-6-8-9-10-11-12-13-14-15-18-42(53)32-21-20-31(3)40(29-32)49-46(56)39-30-41(38-17-16-19-43(54)44(38)45(39)55)51-50-35-22-24-37(25-23-35)63(59,60)52(7-2)36-27-33(47(57)61-4)26-34(28-36)48(58)62-5/h16-17,19-30,41,54H,6-15,18H2,1-5H3,(H,49,56)","CCCCCCCCCCCC(=O)c1ccc(c(c1)N=C(C1=CC(N=Nc2ccc(cc2)S(=O)(=O)N(c2cc(cc(c2)C(=O)OC)C(=O)OC)CC)c2c(C1=O)c(O)ccc2)O)C","RFCDPHRHQMRMBV-UHFFFAOYSA-N","InChI=1S/C48H54N4O10S/c1-6-8-9-10-11-12-13-14-15-18-42(53)32-21-20-31(3)40(29-32)49-46(56)39-30-41(38-17-16-19-43(54)44(38)45(39)55)51-50-35-22-24-37(25-23-35)63(59,60)52(7-2)36-27-33(47(57)61-4)26-34(28-36)48(58)62-5/h16-17,19-30,41,54H,6-15,18H2,1-5H3,(H,49,56)","CCCCCCCCCCCC(=O)c1ccc(c(c1)N=C(C1=CC(N=Nc2ccc(cc2)S(=O)(=O)N(c2cc(cc(c2)C(=O)OC)C(=O)OC)CC)c2c(C1=O)c(O)ccc2)O)C","C48H54N4O10S1",12.2949999999999,0,878.356064698,879.36334115,901.345285778,896.389890256,877.348788246,937.369917614]
["BTM206314",null,null,"RFSRGMAGJHVYJS-UHFFFAOYSA-N","InChI=1S/C7H19N3O/c1-10(11,6-2-4-8)7-3-5-9/h2-9H2,1H3","NCCCN(=O)(CCCN)C","BTMR1100","N-Oxidation of aliphatic tertiary amine","CYP2D6;CYP3A4",3993,"1,3-Propanediamine, N1-(3-aminopropyl)-N1-methyl-","105-83-9","KMBPCQSCMCEPMU-UHFFFAOYSA-N","RFSRGMAGJHVYJS-UHFFFAOYSA-N","InChI=1S/C7H19N3O/c1-10(11,6-2-4-8)7-3-5-9/h2-9H2,1H3","NCCCN(=O)(CCCN)C","RFSRGMAGJHVYJS-UHFFFAOYSA-N","InChI=1S/C7H19N3O/c1-10(11,6-2-4-8)7-3-5-9/h2-9H2,1H3","NCCCN(=O)(CCCN)C","C7H19N3O1",-1.663,0,161.152812258,162.16008871,184.142033338,179.186637816,160.145535806,220.166665173999]
["BTM206646",null,null,"RGJKEBNSDWAORC-UHFFFAOYSA-N","InChI=1S/C24H20ClN7O10S3/c25-23-28-19(29-24(26)30-23)10-27-12-4-5-13-11(8-12)9-18(44(37,38)39)20(21(13)33)32-31-16-7-6-14-15(22(16)45(40,41)42)2-1-3-17(14)43(34,35)36/h1-9,20-21,27,33H,10H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H2,26,28,29,30)","Clc1nc(CNc2ccc3c(c2)C=C(C(C3O)N=Nc2ccc3c(c2S(=O)(=O)O)cccc3S(=O)(=O)O)S(=O)(=O)O)[nH]c(=N)n1","BTMR1171","Reduction of ketone to alcohol","CYP2C9",117455,"2-[[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)methylamino]-1-hydroxy-3-sulpho-2-naphthyl]azo]naphthalene-1,5-disulphonic acid","77365-26-5","JTVNTGPDWKCKMJ-UHFFFAOYSA-N","RGJKEBNSDWAORC-UHFFFAOYSA-N","InChI=1S/C24H20ClN7O10S3/c25-23-28-19(29-24(26)30-23)10-27-12-4-5-13-11(8-12)9-18(44(37,38)39)20(21(13)33)32-31-16-7-6-14-15(22(16)45(40,41)42)2-1-3-17(14)43(34,35)36/h1-9,20-21,27,33H,10H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H2,26,28,29,30)","Clc1nc(CNc2ccc3c(c2)C=C(C(C3O)N=Nc2ccc3c(c2S(=O)(=O)O)cccc3S(=O)(=O)O)S(=O)(=O)O)[nH]c(=N)n1","RGJKEBNSDWAORC-UHFFFAOYSA-N","InChI=1S/C24H20ClN7O10S3/c25-23-28-19(29-24(26)30-23)10-27-12-4-5-13-11(8-12)9-18(44(37,38)39)20(21(13)33)32-31-16-7-6-14-15(22(16)45(40,41)42)2-1-3-17(14)43(34,35)36/h1-9,20-21,27,33H,10H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H2,26,28,29,30)","Clc1nc(CNc2ccc3c(c2)C=C(C(C3O)N=Nc2ccc3c(c2S(=O)(=O)O)cccc3S(=O)(=O)O)S(=O)(=O)O)[nH]c(=N)n1","C24H20Cl1N7O10S3",0.466,0,697.01222981,698.019506262,720.00145089,715.046055368,696.004953358,756.026082726]
["BTM206671",null,null,"RGKNBLRGVCCKSF-UHFFFAOYSA-N","InChI=1S/C16H22N4O5/c1-3-6-19-7-4-5-11(19)10-17-16(21)12-8-14(20(23)24)13(18-22)9-15(12)25-2/h3,8-9,11,18,22H,1,4-7,10H2,2H3,(H,17,21)","C=CCN1CCCC1CN=C(c1cc(N(=O)=O)c(cc1OC)NO)O","BTMR0042;BTMR1103","N-Hydroxylation of primary arylamine;N-Hydroxylation of aniline to hydroxylamine","CYP1A2;CYP2C9;CYP2C19;CYP3A4;CYP2C8",136228,"N-[[1-(allyl)-2-pyrrolidinyl]methyl]-4-amino-2-methoxy-5-nitrobenzamide","93839-81-7","CHGUNJWKILZSRU-UHFFFAOYSA-N","RGKNBLRGVCCKSF-UHFFFAOYSA-N","InChI=1S/C16H22N4O5/c1-3-6-19-7-4-5-11(19)10-17-16(21)12-8-14(20(23)24)13(18-22)9-15(12)25-2/h3,8-9,11,18,22H,1,4-7,10H2,2H3,(H,17,21)","C=CCN1CCCC1CN=C(c1cc([N+](=O)[O-])c(cc1OC)NO)O","RGKNBLRGVCCKSF-UHFFFAOYSA-N","InChI=1S/C16H22N4O5/c1-3-6-19-7-4-5-11(19)10-17-16(21)12-8-14(20(23)24)13(18-22)9-15(12)25-2/h3,8-9,11,18,22H,1,4-7,10H2,2H3,(H,17,21)","C=CCN1CCCC1CN=C(c1cc([N+](=O)[O-])c(cc1OC)NO)O","C16H22N4O5",2.835,0,350.159019844,351.166296296,373.148240924,368.192845402,349.151743392,409.172872759999]
["BTM206999",null,null,"RGZOICYYNDXTKK-UHFFFAOYSA-N","InChI=1S/C62H86N12O17/c1-26(2)42-59(85)73-23-17-18-35(73)57(83)69(13)24-38(76)71(15)48(28(5)6)61(87)89-32(11)44(55(81)65-42)67-53(79)34-20-19-30(9)51-46(34)64-47-40(41(63)50(78)31(10)52(47)91-51)54(80)68-45-33(12)90-62(88)49(29(7)8)72(16)39(77)25-70(14)58(84)36-21-22-37(75)74(36)60(86)43(27(3)4)66-56(45)82/h19-20,26-29,32-33,35-37,40,42-45,48-49,63,75H,17-18,21-25H2,1-16H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80)","OC1=NC(C(C)C)C(=O)N2C(O)CCC2C(=O)N(C)CC(=O)N(C(C(=O)OC(C1N=C(C1C2=Nc3c(OC2=C(C(=O)C1=N)C)c(C)ccc3C(=NC1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C(=O)C2N(C(=O)C(N=C1O)C(C)C)CCC2)C)O)O)C)C(C)C)C","BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP3A4","71796;71797","Actinomycin D","50-76-0","FPJBPCZNQATZES-UHFFFAOYSA-N","RGZOICYYNDXTKK-UHFFFAOYSA-N","InChI=1S/C62H86N12O17/c1-26(2)42-59(85)73-23-17-18-35(73)57(83)69(13)24-38(76)71(15)48(28(5)6)61(87)89-32(11)44(55(81)65-42)67-53(79)34-20-19-30(9)51-46(34)64-47-40(41(63)50(78)31(10)52(47)91-51)54(80)68-45-33(12)90-62(88)49(29(7)8)72(16)39(77)25-70(14)58(84)36-21-22-37(75)74(36)60(86)43(27(3)4)66-56(45)82/h19-20,26-29,32-33,35-37,40,42-45,48-49,63,75H,17-18,21-25H2,1-16H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80)","OC1=NC(C(C)C)C(=O)N2C(O)CCC2C(=O)N(C)CC(=O)N(C(C(=O)OC(C1N=C(C1C2=Nc3c(OC2=C(C(=O)C1=N)C)c(C)ccc3C(=NC1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C(=O)C2N(C(=O)C(N=C1O)C(C)C)CCC2)C)O)O)C)C(C)C)C","RGZOICYYNDXTKK-UHFFFAOYSA-N","InChI=1S/C62H86N12O17/c1-26(2)42-59(85)73-23-17-18-35(73)57(83)69(13)24-38(76)71(15)48(28(5)6)61(87)89-32(11)44(55(81)65-42)67-53(79)34-20-19-30(9)51-46(34)64-47-40(41(63)50(78)31(10)52(47)91-51)54(80)68-45-33(12)90-62(88)49(29(7)8)72(16)39(77)25-70(14)58(84)36-21-22-37(75)74(36)60(86)43(27(3)4)66-56(45)82/h19-20,26-29,32-33,35-37,40,42-45,48-49,63,75H,17-18,21-25H2,1-16H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80)","OC1=NC(C(C)C)C(=O)N2C(O)CCC2C(=O)N(C)CC(=O)N(C(C(=O)OC(C1N=C(C1C2=Nc3c(OC2=C(C(=O)C1=N)C)c(C)ccc3C(=NC1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C(=O)C2N(C(=O)C(N=C1O)C(C)C)CCC2)C)O)O)C)C(C)C)C","C62H86N12O17",0.259,0,1270.623389412,1271.630665864,1293.612610492,1288.65721497,1269.61611296,1329.637242328]
["BTM207329",null,null,"RHSXBAVPSQUYPO-UHFFFAOYSA-N","InChI=1S/C14H13ClN2O3/c1-20-11-5-3-10(4-6-11)16-17-14(19)9-2-7-12(15)13(18)8-9/h2-8,16,18H,1H3,(H,17,19)","COc1ccc(cc1)NN=C(c1ccc(c(c1)O)Cl)O","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",26703,"4-chloro-1-(4-methoxyphenyl)benzohydrazide","16390-07-1","IJTQUXKLUPYVCA-UHFFFAOYSA-N","VRSIZVQQANGUKJ-WUKNDPDISA-N","InChI=1S/C14H13ClN2O3/c1-20-11-5-3-10(4-6-11)16-17-14(19)9-2-7-12(15)13(18)8-9/h2-8,14,18-19H,1H3/b17-16+","COc1ccc(cc1)/N=N/C(c1ccc(c(c1)O)Cl)O","VRSIZVQQANGUKJ-UHFFFAOYSA-N","InChI=1S/C14H13ClN2O3/c1-20-11-5-3-10(4-6-11)16-17-14(19)9-2-7-12(15)13(18)8-9/h2-8,14,18-19H,1H3","COc1ccc(cc1)N=NC(c1ccc(c(c1)O)Cl)O","C14H13Cl1N2O3",3.542,0,292.061470006,293.068746458,315.050691086,310.095295564,291.054193554,351.075322922]
["BTM207657",null,null,"RIJYZWINGZAXDE-UHFFFAOYSA-N","InChI=1S/C14H10F3NO3/c15-14(16,17)8-3-1-4-9(7-8)18-10-5-2-6-11(19)12(10)13(20)21/h1-7,18-19H,(H,20,21)","OC(=O)c1c(cccc1O)Nc1cccc(c1)C(F)(F)F","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",33727,"Sodium 2-((3-(trifluoromethyl)phenyl)amino)benzoate","1977-00-0","LPEPZBJOKDYZAD-UHFFFAOYSA-N","RIJYZWINGZAXDE-UHFFFAOYSA-N","InChI=1S/C14H10F3NO3/c15-14(16,17)8-3-1-4-9(7-8)18-10-5-2-6-11(19)12(10)13(20)21/h1-7,18-19H,(H,20,21)","OC(=O)c1c(cccc1O)Nc1cccc(c1)C(F)(F)F","RIJYZWINGZAXDE-UHFFFAOYSA-N","InChI=1S/C14H10F3NO3/c15-14(16,17)8-3-1-4-9(7-8)18-10-5-2-6-11(19)12(10)13(20)21/h1-7,18-19H,(H,20,21)","OC(=O)c1c(cccc1O)Nc1cccc(c1)C(F)(F)F","C14H10F3N1O3",4.226,0,297.06127779,298.068554242,320.05049887,315.095103348,296.054001338,356.075130706]
["BTM207989",null,null,"RJBWDJOBAGUHRR-UHFFFAOYSA-N","InChI=1S/C29H33F3N2O5/c30-29(31,32)14-6-8-17-20(10-14)33-24-19(25(17)36)12-21(34-28(39)13-4-2-1-3-5-13)22-23(24)27(38)18-11-15(35)7-9-16(18)26(22)37/h1-5,14-24,33,35H,6-12H2,(H,34,39)","OC1CCC2C(C1)C(=O)C1C(C2=O)C(N=C(c2ccccc2)O)CC2C1NC1CC(CCC1C2=O)C(F)(F)F","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2C9;CYP2C19;CYP3A4",91816,"N-[5,8,13,14-tetrahydro-5,8,14-trioxo-11-(trifluoromethyl)naphth[2,3-c]acridin-6-yl]benzamide","6219-97-2","JFNJYBPWYDSPLH-UHFFFAOYSA-N","RJBWDJOBAGUHRR-UHFFFAOYSA-N","InChI=1S/C29H33F3N2O5/c30-29(31,32)14-6-8-17-20(10-14)33-24-19(25(17)36)12-21(34-28(39)13-4-2-1-3-5-13)22-23(24)27(38)18-11-15(35)7-9-16(18)26(22)37/h1-5,14-24,33,35H,6-12H2,(H,34,39)","OC1CCC2C(C1)C(=O)C1C(C2=O)C(N=C(c2ccccc2)O)CC2C1NC1CC(CCC1C2=O)C(F)(F)F","RJBWDJOBAGUHRR-UHFFFAOYSA-N","InChI=1S/C29H33F3N2O5/c30-29(31,32)14-6-8-17-20(10-14)33-24-19(25(17)36)12-21(34-28(39)13-4-2-1-3-5-13)22-23(24)27(38)18-11-15(35)7-9-16(18)26(22)37/h1-5,14-24,33,35H,6-12H2,(H,34,39)","OC1CCC2C(C1)C(=O)C1C(C2=O)C(N=C(c2ccccc2)O)CC2C1NC1CC(CCC1C2=O)C(F)(F)F","C29H33F3N2O5",2.202,0,546.234156776,547.241433228,569.223377856,564.267982334,545.226880324,605.248009692]
["BTM208321",null,null,"RJUBWLTVPWPHAX-UHFFFAOYSA-N","InChI=1S/C12H18O3/c1-10(9-13)7-8-15-12-6-4-3-5-11(12)14-2/h3-6,10,13H,7-9H2,1-2H3","OCC(CCOc1ccccc1OC)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",140503,"o-(Isopentyloxy)anisole","94291-49-3","XKBYPOKPAZUNSO-UHFFFAOYSA-N","RJUBWLTVPWPHAX-UHFFFAOYSA-N","InChI=1S/C12H18O3/c1-10(9-13)7-8-15-12-6-4-3-5-11(12)14-2/h3-6,10,13H,7-9H2,1-2H3","OCC(CCOc1ccccc1OC)C","RJUBWLTVPWPHAX-UHFFFAOYSA-N","InChI=1S/C12H18O3/c1-10(9-13)7-8-15-12-6-4-3-5-11(12)14-2/h3-6,10,13H,7-9H2,1-2H3","OCC(CCOc1ccccc1OC)C","C12H18O3",1.88799999999999,0,210.125594436,211.132870888,233.114815516,228.159419994,209.118317984,269.139447352]
["BTM208648",null,null,"RKMCKOXQWSFSEI-UHFFFAOYSA-N","InChI=1S/C7H6N2O5/c8-2-1-3(9(12)13)5-6(14-5)4(2)7(10)11/h1,5-6H,8H2,(H,10,11)","OC(=O)C1=C(N)C=C(C2C1O2)N(=O)=O","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C9;CYP2C19;CYP2E1;CYP3A4",91206,"4-Nitroanthranilic acid","619-17-0","UEALKTCRMBVTFN-UHFFFAOYSA-N","WKBQCYUMPJIUNX-UHFFFAOYSA-N","InChI=1S/C7H6N2O5/c8-2-1-3(9(12)13)5-6(14-5)4(2)7(10)11/h1,4-6,8H,(H,10,11)","OC(=O)C1C(=N)C=C(C2C1O2)[N+](=O)[O-]","WKBQCYUMPJIUNX-UHFFFAOYSA-N","InChI=1S/C7H6N2O5/c8-2-1-3(9(12)13)5-6(14-5)4(2)7(10)11/h1,4-6,8H,(H,10,11)","OC(=O)C1C(=N)C=C(C2C1O2)[N+](=O)[O-]","C7H6N2O5",-0.725999999999999,0,198.027671312,199.034947764,221.016892392,216.06149687,197.02039486,257.041524228]
["BTM208983","2-[2-hydroxyethyl-(4-nitrosophenyl)amino]ethanol","3590-52-1","RLEHYCNEHWSDLS-UHFFFAOYSA-N","InChI=1S/C10H14N2O3/c13-7-5-12(6-8-14)10-3-1-9(11-15)2-4-10/h1-4,13-14H,5-8H2","OCCN(c1ccc(cc1)N=O)CCO","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",16684,"Ethanol, 2-[ethyl(4-nitrosophenyl)amino]-","135-72-8","WTHFJLCKIHUWBL-UHFFFAOYSA-N","RLEHYCNEHWSDLS-UHFFFAOYSA-N","InChI=1S/C10H14N2O3/c13-7-5-12(6-8-14)10-3-1-9(11-15)2-4-10/h1-4,13-14H,5-8H2","OCCN(c1ccc(cc1)N=O)CCO","RLEHYCNEHWSDLS-UHFFFAOYSA-N","InChI=1S/C10H14N2O3/c13-7-5-12(6-8-14)10-3-1-9(11-15)2-4-10/h1-4,13-14H,5-8H2","OCCN(c1ccc(cc1)N=O)CCO","C10H14N2O3",0.352999999999999,0,210.100442328,211.10771878,233.089663408,228.134267886,209.093165876,269.114295244]
["BTM209314",null,null,"RLWCROMBSGABAN-VBJACJDGSA-N","InChI=1S/C55H80N4O7/c1-13-39-34(7)43-29-46-55(64,38(11)60)37(10)44(57-46)27-41-35(8)40(51(58-41)49-50(54(63)65-12)53(62)48-36(9)42(59-52(48)49)28-45(39)56-43)23-24-47(61)66-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,34-35,37,39-40,44,46,50,56-57,64H,13-24,26H2,1-12H3/b33-25?,41-27-,43-29-,45-28+","COC(=O)C1C(=O)C2=C(C)C3=NC2=C1C1=N/C(=C\\C2NC(C(C2C)(O)C(=O)C)/C=C/2\\N/C(=C/3)/C(CC)C2C)/C(C1CCC(=O)OCC=C(CCCC(CCCC(CCCC(C)C)C)C)C)C","BTMR1054","alpha-Hydroxylation of carbonyl group","CYP3A4",29313,"Bacteriochlorophyll A","17499-98-8","JANVZISYZBXIQY-UHFFFAOYSA-N","SVHFILWKKPKGPD-UHFFFAOYSA-N","InChI=1S/C55H80N4O7/c1-13-39-34(7)43-29-46-55(64,38(11)60)37(10)44(57-46)27-41-35(8)40(51(58-41)49-50(54(63)65-12)53(62)48-36(9)42(59-52(48)49)28-45(39)56-43)23-24-47(61)66-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-28,30-32,34-35,37,39-40,44,46,50,57,64H,13-24,26,29H2,1-12H3","COC(=O)C1C(=O)C2=C(C)C3=NC2=C1C1=NC(=CC2NC(C(C2C)(O)C(=O)C)CC2=NC(=C3)C(CC)C2C)C(C1CCC(=O)OCC=C(CCCC(CCCC(CCCC(C)C)C)C)C)C","SVHFILWKKPKGPD-UHFFFAOYSA-N","InChI=1S/C55H80N4O7/c1-13-39-34(7)43-29-46-55(64,38(11)60)37(10)44(57-46)27-41-35(8)40(51(58-41)49-50(54(63)65-12)53(62)48-36(9)42(59-52(48)49)28-45(39)56-43)23-24-47(61)66-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-28,30-32,34-35,37,39-40,44,46,50,57,64H,13-24,26,29H2,1-12H3","COC(=O)C1C(=O)C2=C(C)C3=NC2=C1C1=NC(=CC2NC(C(C2C)(O)C(=O)C)CC2=NC(=C3)C(CC)C2C)C(C1CCC(=O)OCC=C(CCCC(CCCC(CCCC(C)C)C)C)C)C","C55H80N4O7",9.879,0,908.60270094,909.609977392,931.59192202,926.636526498,907.595424488,967.616553855999]
["BTM209641",null,null,"RMLJFXJUGKMZJN-UHFFFAOYSA-N","InChI=1S/C31H36O2/c1-4-6-7-8-9-10-25-11-15-27(16-12-25)28-17-19-29(20-18-28)31(32)33-30-21-13-26(14-22-30)23-24(3)5-2/h4,11-22,24H,1,5-10,23H2,2-3H3","C=CCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C","BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",108220,"(S)-4-(2-methylbutyl)phenyl 4'-heptyl[1,1'-biphenyl]-4-carboxylate","69777-71-5","OFPKTMNHQRPVJW-UHFFFAOYSA-N","RMLJFXJUGKMZJN-UHFFFAOYSA-N","InChI=1S/C31H36O2/c1-4-6-7-8-9-10-25-11-15-27(16-12-25)28-17-19-29(20-18-28)31(32)33-30-21-13-26(14-22-30)23-24(3)5-2/h4,11-22,24H,1,5-10,23H2,2-3H3","C=CCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C","RMLJFXJUGKMZJN-UHFFFAOYSA-N","InChI=1S/C31H36O2/c1-4-6-7-8-9-10-25-11-15-27(16-12-25)28-17-19-29(20-18-28)31(32)33-30-21-13-26(14-22-30)23-24(3)5-2/h4,11-22,24H,1,5-10,23H2,2-3H3","C=CCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C","C31H36O2",11.3909999999999,0,440.271530392,441.278806844,463.260751472,458.30535595,439.26425394,499.285383308]
["BTM209972",null,null,"RNBYDQIQQUGGQW-UHFFFAOYSA-N","InChI=1S/C15H12ClNO2S/c16-10-6-7-12(13(18)8-10)15-17(14(19)9-20-15)11-4-2-1-3-5-11/h1-8,15,18H,9H2","Clc1ccc(c(c1)O)C1SCC(=O)N1c1ccccc1","BTMR1045;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2B6",79260,"2-(4-chlorophenyl)-3-phenyl-1,3-thiazolidin-4-one","54397-10-3","JUDDFITVCXHJQX-UHFFFAOYSA-N","RNBYDQIQQUGGQW-UHFFFAOYSA-N","InChI=1S/C15H12ClNO2S/c16-10-6-7-12(13(18)8-10)15-17(14(19)9-20-15)11-4-2-1-3-5-11/h1-8,15,18H,9H2","Clc1ccc(c(c1)O)C1SCC(=O)N1c1ccccc1","RNBYDQIQQUGGQW-UHFFFAOYSA-N","InChI=1S/C15H12ClNO2S/c16-10-6-7-12(13(18)8-10)15-17(14(19)9-20-15)11-4-2-1-3-5-11/h1-8,15,18H,9H2","Clc1ccc(c(c1)O)C1SCC(=O)N1c1ccccc1","C15H12Cl1N1O2S1",3.322,0,305.027727074,306.035003526,328.016948154,323.061552632,304.020450622,364.04157999]
["BTM210299",null,null,"RNTCZAYEYZSYBB-KNTRCKAVSA-N","InChI=1S/C21H25NO3/c1-3-22(4-2)14-15-25-21(24)19(16-17-10-6-5-7-11-17)18-12-8-9-13-20(18)23/h5-13,16,23H,3-4,14-15H2,1-2H3/b19-16+","CCN(CCOC(=O)/C(=C/c1ccccc1)/c1ccccc1O)CC","BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2D6",27692,"CINNAMAVERINE","1679-75-0","UTTZVFFEPWFVRY-UHFFFAOYSA-N","RNTCZAYEYZSYBB-KNTRCKAVSA-N","InChI=1S/C21H25NO3/c1-3-22(4-2)14-15-25-21(24)19(16-17-10-6-5-7-11-17)18-12-8-9-13-20(18)23/h5-13,16,23H,3-4,14-15H2,1-2H3/b19-16+","CCN(CCOC(=O)/C(=C/c1ccccc1)/c1ccccc1O)CC","RNTCZAYEYZSYBB-UHFFFAOYSA-N","InChI=1S/C21H25NO3/c1-3-22(4-2)14-15-25-21(24)19(16-17-10-6-5-7-11-17)18-12-8-9-13-20(18)23/h5-13,16,23H,3-4,14-15H2,1-2H3","CCN(CCOC(=O)C(=Cc1ccccc1)c1ccccc1O)CC","C21H25N1O3",4.381,0,339.18344367,340.190720122,362.17266475,357.217269228,338.176167218,398.197296585999]
["BTM210629",null,null,"ROMCBAJHFMZDOA-UHFFFAOYSA-N","InChI=1S/C14H20O2/c1-10(2)11-6-5-7-12(13(11)15)14(16)8-3-4-9-14/h5-7,10,15-16H,3-4,8-9H2,1-2H3","CC(c1cccc(c1O)C1(O)CCCC1)C","BTMR0071","Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4",136676,"2-Cyclopentyl-6-isopropylphenol","93892-30-9","QAASULYKVXLJKW-UHFFFAOYSA-N","ROMCBAJHFMZDOA-UHFFFAOYSA-N","InChI=1S/C14H20O2/c1-10(2)11-6-5-7-12(13(11)15)14(16)8-3-4-9-14/h5-7,10,15-16H,3-4,8-9H2,1-2H3","CC(c1cccc(c1O)C1(O)CCCC1)C","ROMCBAJHFMZDOA-UHFFFAOYSA-N","InChI=1S/C14H20O2/c1-10(2)11-6-5-7-12(13(11)15)14(16)8-3-4-9-14/h5-7,10,15-16H,3-4,8-9H2,1-2H3","CC(c1cccc(c1O)C1(O)CCCC1)C","C14H20O2",3.011,0,220.14632988,221.153606332,243.13555096,238.180155438,219.139053428,279.160182795999]
["BTM210654","2-(3,4-dimethylphenyl)-2-methylpropan-1-ol",null,"RONZQVSHDQVVNH-UHFFFAOYSA-N","InChI=1S/C12H18O/c1-9-5-6-11(7-10(9)2)12(3,4)8-13/h5-7,13H,8H2,1-4H3","OCC(c1ccc(c(c1)C)C)(C)C","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP2E1;CYP3A4",113902,"Benzene, 4-(1,1-dimethylethyl)-1,2-dimethyl-","7397-06-0","QRPPSTNABSMSCS-UHFFFAOYSA-N","RONZQVSHDQVVNH-UHFFFAOYSA-N","InChI=1S/C12H18O/c1-9-5-6-11(7-10(9)2)12(3,4)8-13/h5-7,13H,8H2,1-4H3","OCC(c1ccc(c(c1)C)C)(C)C","RONZQVSHDQVVNH-UHFFFAOYSA-N","InChI=1S/C12H18O/c1-9-5-6-11(7-10(9)2)12(3,4)8-13/h5-7,13H,8H2,1-4H3","OCC(c1ccc(c(c1)C)C)(C)C","C12H18O1",2.737,0,178.135765196,179.143041648,201.124986276,196.169590754,177.128488744,237.149618111999]
["BTM210981",null,null,"RPFDWKNNLZTQTK-UHFFFAOYSA-N","InChI=1S/C13H8Cl2O/c14-13(15)10-6-2-1-4-8(10)9-5-3-7-11(16)12(9)13/h1-7,16H","Oc1cccc2c1C(Cl)(Cl)c1c2cccc1","BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",42908,"9,9-Dichloro-9H-fluorene","25023-01-2","LSTBDYVWQHHYHU-UHFFFAOYSA-N","RPFDWKNNLZTQTK-UHFFFAOYSA-N","InChI=1S/C13H8Cl2O/c14-13(15)10-6-2-1-4-8(10)9-5-3-7-11(16)12(9)13/h1-7,16H","Oc1cccc2c1C(Cl)(Cl)c1c2cccc1","RPFDWKNNLZTQTK-UHFFFAOYSA-N","InChI=1S/C13H8Cl2O/c14-13(15)10-6-2-1-4-8(10)9-5-3-7-11(16)12(9)13/h1-7,16H","Oc1cccc2c1C(Cl)(Cl)c1c2cccc1","C13H8Cl2O1",4.318,0,249.995220296,251.002496748,272.984441376,268.029045854,248.987943844,309.009073212]
["BTM211317",null,null,"RPVZGUKHSYJAEJ-QGOAFFKASA-N","InChI=1S/C17H25NO3/c1-3-4-5-6-7-8-9-13-18-14-11-10-12-15(19)16(14)17(20)21-2/h10-13,19H,3-9H2,1-2H3/b18-13+","CCCCCCCC/C=N/c1cccc(c1C(=O)OC)O","BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",112622,"Benzoic acid, 2-(nonylideneamino)-, methyl ester","72894-12-3","KRMRLVKJOSLHQF-UHFFFAOYSA-N","RPVZGUKHSYJAEJ-QGOAFFKASA-N","InChI=1S/C17H25NO3/c1-3-4-5-6-7-8-9-13-18-14-11-10-12-15(19)16(14)17(20)21-2/h10-13,19H,3-9H2,1-2H3/b18-13+","CCCCCCCC/C=N/c1cccc(c1C(=O)OC)O","RPVZGUKHSYJAEJ-UHFFFAOYSA-N","InChI=1S/C17H25NO3/c1-3-4-5-6-7-8-9-13-18-14-11-10-12-15(19)16(14)17(20)21-2/h10-13,19H,3-9H2,1-2H3","CCCCCCCCC=Nc1cccc(c1C(=O)OC)O","C17H25N1O3",5.61799999999999,0,291.18344367,292.190720122,314.17266475,309.217269228,290.176167218,350.197296585999]
["BTM211644",null,null,"RQLCYXZRLJRWTL-UHFFFAOYSA-N","InChI=1S/C17H28N4O/c1-14-4-3-5-17(12-14)21(22)10-8-20(9-11-21)7-6-16-13-15(2)18-19-16/h3-5,12,15-16,18-19H,6-11,13H2,1-2H3","CC1NNC(C1)CCN1CCN(=O)(CC1)c1cccc(c1)C","BTMR1099","N-Oxidation of alicyclic tertiary amine","CYP1A2;CYP2C8;CYP2C19;CYP2D6;CYP3A4",34802,"TOLPIPRAZOLE","20326-13-0","IYBFBADVQPQHLQ-UHFFFAOYSA-N","RQLCYXZRLJRWTL-UHFFFAOYSA-N","InChI=1S/C17H28N4O/c1-14-4-3-5-17(12-14)21(22)10-8-20(9-11-21)7-6-16-13-15(2)18-19-16/h3-5,12,15-16,18-19H,6-11,13H2,1-2H3","CC1NNC(C1)CCN1CCN(=O)(CC1)c1cccc(c1)C","RQLCYXZRLJRWTL-UHFFFAOYSA-N","InChI=1S/C17H28N4O/c1-14-4-3-5-17(12-14)21(22)10-8-20(9-11-21)7-6-16-13-15(2)18-19-16/h3-5,12,15-16,18-19H,6-11,13H2,1-2H3","CC1NNC(C1)CCN1CCN(=O)(CC1)c1cccc(c1)C","C17H28N4O1",1.854,0,304.226311556,305.233588008,327.215532636,322.260137114,303.219035104,363.240164471999]
["BTM211976",null,null,"RRCNZLCITRQXMM-UHFFFAOYSA-N","InChI=1S/C6H7NO3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,8-10H,7H2","Oc1cc(O)c(cc1N)O","BTMR1047;BTMR1048","Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of benzene on carbon para to strongly electron donating group","CYP1A2;CYP2D6;CYP3A4;CYP2E1",95713,"2-aminohydroquinone hydrobromide","64158-75-4","SBXKRBZKPQBLOD-UHFFFAOYSA-N","RRCNZLCITRQXMM-UHFFFAOYSA-N","InChI=1S/C6H7NO3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,8-10H,7H2","Oc1cc(O)c(cc1N)O","RRCNZLCITRQXMM-UHFFFAOYSA-N","InChI=1S/C6H7NO3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,8-10H,7H2","Oc1cc(O)c(cc1N)O","C6H7N1O3",0.577,0,141.042593094,142.049869546,164.031814174,159.076418652,140.035316642,200.05644601]
["BTM212308",null,null,"RRURSVQVMCSGPK-UHFFFAOYSA-N","InChI=1S/C9H10O4/c10-4-7-5-12-9-3-6(11)1-2-8(9)13-7/h1-3,7,10-11H,4-5H2","OCC1COc2c(O1)ccc(c2)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C19;CYP3A4",59833,"1,4-benzodioxane-2-methanol","3663-82-9","GWQOQQVKVOOHTI-UHFFFAOYSA-N","RRURSVQVMCSGPK-UHFFFAOYSA-N","InChI=1S/C9H10O4/c10-4-7-5-12-9-3-6(11)1-2-8(9)13-7/h1-3,7,10-11H,4-5H2","OCC1COc2c(O1)ccc(c2)O","RRURSVQVMCSGPK-UHFFFAOYSA-N","InChI=1S/C9H10O4/c10-4-7-5-12-9-3-6(11)1-2-8(9)13-7/h1-3,7,10-11H,4-5H2","OCC1COc2c(O1)ccc(c2)O","C9H10O4",0.295999999999999,0,182.0579088,183.065185252,205.04712988,200.091734358,181.050632348,241.071761715999]
["BTM212635",null,null,"RSLCLBKWBCKGSU-UHFFFAOYSA-N","InChI=1S/C27H45NO4/c1-23(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-28-26(30)24-18-20-25(21-19-24)27(31)32-2/h18-21,23,29H,3-17,22H2,1-2H3,(H,28,30)","COC(=O)c1ccc(cc1)C(=O)NCCCCCCCCCCCCCCCCC(O)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",113301,"Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester","7333-86-0","FGGAQLDNXCMZJL-UHFFFAOYSA-N","RSLCLBKWBCKGSU-UHFFFAOYSA-N","InChI=1S/C27H45NO4/c1-23(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-28-26(30)24-18-20-25(21-19-24)27(31)32-2/h18-21,23,29H,3-17,22H2,1-2H3,(H,28,30)","COC(=O)c1ccc(cc1)C(=O)NCCCCCCCCCCCCCCCCC(O)C","RSLCLBKWBCKGSU-UHFFFAOYSA-N","InChI=1S/C27H45NO4/c1-23(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-28-26(30)24-18-20-25(21-19-24)27(31)32-2/h18-21,23,29H,3-17,22H2,1-2H3,(H,28,30)","COC(=O)c1ccc(cc1)C(=O)NCCCCCCCCCCCCCCCCC(O)C","C27H45N1O4",8.805,0,447.33485893,448.342135382,470.32408001,465.368684488,446.327582478,506.348711845999]
["BTM212968","1-propylnaphthalen-2-ol","17324-09-3","RTBVSPYAMKKYPM-UHFFFAOYSA-N","InChI=1S/C13H14O/c1-2-5-12-11-7-4-3-6-10(11)8-9-13(12)14/h3-4,6-9,14H,2,5H2,1H3","CCCc1c(O)ccc2c1cccc2","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP2E1;CYP3A4",47778,"1-propylnaphthalene","2765-18-6","HMAMGXMFMCAOPV-UHFFFAOYSA-N","RTBVSPYAMKKYPM-UHFFFAOYSA-N","InChI=1S/C13H14O/c1-2-5-12-11-7-4-3-6-10(11)8-9-13(12)14/h3-4,6-9,14H,2,5H2,1H3","CCCc1c(O)ccc2c1cccc2","RTBVSPYAMKKYPM-UHFFFAOYSA-N","InChI=1S/C13H14O/c1-2-5-12-11-7-4-3-6-10(11)8-9-13(12)14/h3-4,6-9,14H,2,5H2,1H3","CCCc1c(O)ccc2c1cccc2","C13H14O1",4.141,0,186.104465068,187.11174152,209.093686148,204.138290626,185.097188616,245.118317984]
["BTM213300",null,null,"RTUHBNRKNPBVQX-UHFFFAOYSA-N","InChI=1S/C42H63O6P/c1-37(2,3)25-19-20-32(27(21-25)39(7,8)9)46-49(47-33-24-31(43)26(38(4,5)6)22-28(33)40(10,11)12)48-36-30(42(16,17)18)23-29(41(13,14)15)34(44)35(36)45/h19-24,43-45H,1-18H3","Oc1c(OP(Oc2cc(O)c(cc2C(C)(C)C)C(C)(C)C)Oc2ccc(cc2C(C)(C)C)C(C)(C)C)c(cc(c1O)C(C)(C)C)C(C)(C)C","BTMR1045;BTMR1047","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon para to electron donating group","CYP2C8;CYP3A4",106677,"Triphenyl phosphates isopropylated","68937-41-7","CLUQOPMYRMPTGV-UHFFFAOYSA-N","RTUHBNRKNPBVQX-UHFFFAOYSA-N","InChI=1S/C42H63O6P/c1-37(2,3)25-19-20-32(27(21-25)39(7,8)9)46-49(47-33-24-31(43)26(38(4,5)6)22-28(33)40(10,11)12)48-36-30(42(16,17)18)23-29(41(13,14)15)34(44)35(36)45/h19-24,43-45H,1-18H3","Oc1c(OP(Oc2cc(O)c(cc2C(C)(C)C)C(C)(C)C)Oc2ccc(cc2C(C)(C)C)C(C)(C)C)c(cc(c1O)C(C)(C)C)C(C)(C)C","RTUHBNRKNPBVQX-UHFFFAOYSA-N","InChI=1S/C42H63O6P/c1-37(2,3)25-19-20-32(27(21-25)39(7,8)9)46-49(47-33-24-31(43)26(38(4,5)6)22-28(33)40(10,11)12)48-36-30(42(16,17)18)23-29(41(13,14)15)34(44)35(36)45/h19-24,43-45H,1-18H3","Oc1c(OP(Oc2cc(O)c(cc2C(C)(C)C)C(C)(C)C)Oc2ccc(cc2C(C)(C)C)C(C)(C)C)c(cc(c1O)C(C)(C)C)C(C)(C)C","C42H63O6P1",14.25,0,694.436226226,695.443502678,717.425447306,712.470051784,693.428949774,753.450079142]
["BTM213627",null,null,"RUKSRGOXSDSAAR-UHFFFAOYSA-N","InChI=1S/C19H25NO/c1-15(14-20-11-5-2-6-12-20)19(21)18-10-9-16-7-3-4-8-17(16)13-18/h3-4,7-10,13,15,19,21H,2,5-6,11-12,14H2,1H3","CC(C(c1ccc2c(c1)cccc2)O)CN1CCCCC1","BTMR1171","Reduction of ketone to alcohol","CYP2C9",112307,"2-methyl-1-(2-naphthyl)-3-piperidinopropan-1-one hydrochloride","72637-22-0","LXVDVJZMLNKYOG-UHFFFAOYSA-N","RUKSRGOXSDSAAR-UHFFFAOYSA-N","InChI=1S/C19H25NO/c1-15(14-20-11-5-2-6-12-20)19(21)18-10-9-16-7-3-4-8-17(16)13-18/h3-4,7-10,13,15,19,21H,2,5-6,11-12,14H2,1H3","CC(C(c1ccc2c(c1)cccc2)O)CN1CCCCC1","RUKSRGOXSDSAAR-UHFFFAOYSA-N","InChI=1S/C19H25NO/c1-15(14-20-11-5-2-6-12-20)19(21)18-10-9-16-7-3-4-8-17(16)13-18/h3-4,7-10,13,15,19,21H,2,5-6,11-12,14H2,1H3","CC(C(c1ccc2c(c1)cccc2)O)CN1CCCCC1","C19H25N1O1",3.952,0,283.19361443,284.200890882,306.18283551,301.227439988,282.186337978,342.207467345999]
["BTM213959",null,null,"RVDBBWRYUPDSJT-WUKNDPDISA-N","InChI=1S/C15H15N3O3/c1-10-3-8-15(20)14(9-10)17-16-12-4-6-13(7-5-12)18(21)11(2)19/h3-9,20-21H,1-2H3/b17-16+","Cc1ccc(c(c1)/N=N/c1ccc(cc1)N(C(=O)C)O)O","BTMR1104","N-Hydroxylation of secondary arylamide","CYP1A2",48620,"C.I. Disperse Yellow 3","2832-40-8","PXOZAFXVEWKXED-UHFFFAOYSA-N","RVDBBWRYUPDSJT-WUKNDPDISA-N","InChI=1S/C15H15N3O3/c1-10-3-8-15(20)14(9-10)17-16-12-4-6-13(7-5-12)18(21)11(2)19/h3-9,20-21H,1-2H3/b17-16+","Cc1ccc(c(c1)/N=N/c1ccc(cc1)N(C(=O)C)O)O","RVDBBWRYUPDSJT-UHFFFAOYSA-N","InChI=1S/C15H15N3O3/c1-10-3-8-15(20)14(9-10)17-16-12-4-6-13(7-5-12)18(21)11(2)19/h3-9,20-21H,1-2H3","Cc1ccc(c(c1)N=Nc1ccc(cc1)N(C(=O)C)O)O","C15H15N3O3",2.881,0,285.11134137,286.118617822,308.10056245,303.145166928,284.104064918,344.125194285999]
["BTM214285",null,null,"RVUJJEKWKGCRDR-UHFFFAOYSA-N","InChI=1S/C15H19ClN2O4/c1-7(2)20-9-6-8(10(16)12-11(9)21-12)18-14(19)22-13(17-18)15(3,4)5/h6-7,11-12H,1-5H3","CC(OC1=CC(=C(C2C1O2)Cl)n1nc(oc1=O)C(C)(C)C)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",33578,"Oxadiazon","19666-30-9","CHNUNORXWHYHNE-UHFFFAOYSA-N","RVUJJEKWKGCRDR-UHFFFAOYSA-N","InChI=1S/C15H19ClN2O4/c1-7(2)20-9-6-8(10(16)12-11(9)21-12)18-14(19)22-13(17-18)15(3,4)5/h6-7,11-12H,1-5H3","CC(OC1=CC(=C(C2C1O2)Cl)n1nc(oc1=O)C(C)(C)C)C","RVUJJEKWKGCRDR-UHFFFAOYSA-N","InChI=1S/C15H19ClN2O4/c1-7(2)20-9-6-8(10(16)12-11(9)21-12)18-14(19)22-13(17-18)15(3,4)5/h6-7,11-12H,1-5H3","CC(OC1=CC(=C(C2C1O2)Cl)n1nc(oc1=O)C(C)(C)C)C","C15H19Cl1N2O4",2.825,0,326.103334818,327.11061127,349.092555898,344.137160376,325.096058366,385.117187733999]
["BTM214615",null,null,"RWMASJYBWKZSNC-UHFFFAOYSA-N","InChI=1S/C16H16O2/c1-9-7-10(2)14(11(3)8-9)15(17)12-5-4-6-13-16(12)18-13/h4-8,13,16H,1-3H3","O=C(c1c(C)cc(cc1C)C)C1=CC=CC2C1O2","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",141417,"Methanone, phenyl(2,4,6-trimethylphenyl)-","954-16-5","HPAFOABSQZMTHE-UHFFFAOYSA-N","RWMASJYBWKZSNC-UHFFFAOYSA-N","InChI=1S/C16H16O2/c1-9-7-10(2)14(11(3)8-9)15(17)12-5-4-6-13-16(12)18-13/h4-8,13,16H,1-3H3","O=C(c1c(C)cc(cc1C)C)C1=CC=CC2C1O2","RWMASJYBWKZSNC-UHFFFAOYSA-N","InChI=1S/C16H16O2/c1-9-7-10(2)14(11(3)8-9)15(17)12-5-4-6-13-16(12)18-13/h4-8,13,16H,1-3H3","O=C(c1c(C)cc(cc1C)C)C1=CC=CC2C1O2","C16H16O2",3.16799999999999,0,240.115029752,241.122306204,263.104250832,258.14885531,239.1077533,299.128882667999]
["BTM214640",null,null,"RWNIYPJVOSYZBN-CDIMQFTPSA-N","InChI=1S/C35H28N6O16S4/c1-17-8-22(13-23(9-17)58(46,47)48)38-40-28-15-29(43)26-14-21(4-6-25(26)34(28)61(55,56)57)37-35(45)36-20-3-5-24-19(11-20)12-31(60(52,53)54)32(33(24)44)41-39-27-7-2-18(16-42)10-30(27)59(49,50)51/h2-14,32,38,42H,15-16H2,1H3,(H,36,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)/b37-21-,40-28?,41-39?","OCc1ccc(c(c1)S(=O)(=O)O)N=NC1C(=O)c2ccc(cc2C=C1S(=O)(=O)O)NC(=O)/N=C\\1/C=CC2=C(C(=NNc3cc(C)cc(c3)S(=O)(=O)O)CC(=O)C2=C1)S(=O)(=O)O","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP2C8;CYP2C9;CYP2D6;CYP3A4",49121,"Tetrasodium 7,7'-(carbonyldiimino)bis[4-hydroxy-3-[(2-methyl-4-sulphonatophenyl)azo]naphthalene-2-sulphonate]","28706-33-4","NJLOFXSHWFPGGV-UHFFFAOYSA-N","CFTZWXMJFMZOKS-GJELSBIZSA-N","InChI=1S/C35H28N6O16S4/c1-17-8-22(13-23(9-17)58(46,47)48)38-40-28-15-29(43)26-14-21(4-6-25(26)34(28)61(55,56)57)37-35(45)36-20-3-5-24-19(11-20)12-31(60(52,53)54)32(33(24)44)41-39-27-7-2-18(16-42)10-30(27)59(49,50)51/h2-14,28,32,42H,15-16H2,1H3,(H,36,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)/b37-21-,40-38+,41-39?","OCc1ccc(c(c1)S(=O)(=O)O)N=NC1C(=O)c2ccc(cc2C=C1S(=O)(=O)O)NC(=O)/N=C\\1/C=CC2=C(C(CC(=O)C2=C1)/N=N/c1cc(C)cc(c1)S(=O)(=O)O)S(=O)(=O)O","CFTZWXMJFMZOKS-UHFFFAOYSA-N","InChI=1S/C35H28N6O16S4/c1-17-8-22(13-23(9-17)58(46,47)48)38-40-28-15-29(43)26-14-21(4-6-25(26)34(28)61(55,56)57)37-35(45)36-20-3-5-24-19(11-20)12-31(60(52,53)54)32(33(24)44)41-39-27-7-2-18(16-42)10-30(27)59(49,50)51/h2-14,28,32,42H,15-16H2,1H3,(H,36,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)","OCc1ccc(c(c1)S(=O)(=O)O)N=NC1C(=O)c2ccc(cc2C=C1S(=O)(=O)O)NC(=O)N=C1C=CC2=C(C(CC(=O)C2=C1)N=Nc1cc(C)cc(c1)S(=O)(=O)O)S(=O)(=O)O","C35H28N6O16S4",-1.42499999999999,0,916.044461796,917.051738248,939.033682876,934.078287354,915.037185344,975.058314712]
["BTM214966",null,null,"RXFJHIYPAPPOCK-UHFFFAOYSA-N","InChI=1S/C17H12Cl2N4O3/c18-10-3-1-9(2-4-10)12(7-20)16-13(19)5-11(6-14(16)24)23-17(26)22-15(25)8-21-23/h1-6,12,21,24H,8H2,(H,22,25,26)","N#CC(c1c(O)cc(cc1Cl)N1NCC(=NC1=O)O)c1ccc(cc1)Cl","BTMR1045;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2B6",1779,"clazuril","101831-36-1","QUUTUGLQZLNABV-UHFFFAOYSA-N","RXFJHIYPAPPOCK-UHFFFAOYSA-N","InChI=1S/C17H12Cl2N4O3/c18-10-3-1-9(2-4-10)12(7-20)16-13(19)5-11(6-14(16)24)23-17(26)22-15(25)8-21-23/h1-6,12,21,24H,8H2,(H,22,25,26)","N#CC(c1c(O)cc(cc1Cl)N1NCC(=NC1=O)O)c1ccc(cc1)Cl","RXFJHIYPAPPOCK-UHFFFAOYSA-N","InChI=1S/C17H12Cl2N4O3/c18-10-3-1-9(2-4-10)12(7-20)16-13(19)5-11(6-14(16)24)23-17(26)22-15(25)8-21-23/h1-6,12,21,24H,8H2,(H,22,25,26)","N#CC(c1c(O)cc(cc1Cl)N1NCC(=NC1=O)O)c1ccc(cc1)Cl","C17H12Cl2N4O3",3.583,0,390.028645704,391.035922156,413.017866784,408.062471262,389.021369252,449.04249862]
["BTM215297",null,null,"RXXDVKWLJHVCGQ-UHFFFAOYSA-N","InChI=1S/C11H24N4OS/c16-5-3-1-2-4-6-17-11-9-10(13-7-12-9)14-8-15-11/h9-16H,1-8H2","OCCCCCCSC1NCNC2C1NCN2","BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP2D6;CYP3A4",60463,"6-(Hexylthio)-1H-purine","37109-78-7","DPEYVWBFEYXFIT-UHFFFAOYSA-N","RXXDVKWLJHVCGQ-UHFFFAOYSA-N","InChI=1S/C11H24N4OS/c16-5-3-1-2-4-6-17-11-9-10(13-7-12-9)14-8-15-11/h9-16H,1-8H2","OCCCCCCSC1NCNC2C1NCN2","RXXDVKWLJHVCGQ-UHFFFAOYSA-N","InChI=1S/C11H24N4OS/c16-5-3-1-2-4-6-17-11-9-10(13-7-12-9)14-8-15-11/h9-16H,1-8H2","OCCCCCCSC1NCNC2C1NCN2","C11H24N4O1S1",0.103999999999999,0,260.167082158,261.17435861,283.156303238,278.200907716,259.159805706,319.180935073999]
["BTM215612",null,null,"RYNFFNHPEBUEPX-UHFFFAOYSA-N","InChI=1S/C22H6Cl4F17NO7S/c23-8-6(7(14(46)47)9(24)11(26)10(8)25)13(45)44-4-1-3(2-5-12(4)50-5)51-52(48,49)22(42,43)20(37,38)18(33,34)16(29,30)15(27,28)17(31,32)19(35,36)21(39,40)41/h1-2,5,12H,(H,44,45)(H,46,47)","O=C(c1c(Cl)c(Cl)c(c(c1C(=O)O)Cl)Cl)NC1=CC(=CC2C1O2)OS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","BTMR1028","Epoxidation of arene","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",84030,"POLYFLGSID_880488","57589-85-2","MHLSLBDGGOWEJB-UHFFFAOYSA-N","JUTVWTRDMYRZHF-XLCJXCHKSA-N","InChI=1S/C22H6Cl4F17NO7S/c23-8-6(7(14(46)47)9(24)11(26)10(8)25)13(45)44-4-1-3(2-5-12(4)50-5)51-52(48,49)22(42,43)20(37,38)18(33,34)16(29,30)15(27,28)17(31,32)19(35,36)21(39,40)41/h2,5,12H,1H2,(H,46,47)/b44-4+","O=C(c1c(Cl)c(Cl)c(c(c1C(=O)O)Cl)Cl)/N=C/1\\CC(=CC2C1O2)OS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","JUTVWTRDMYRZHF-UHFFFAOYSA-N","InChI=1S/C22H6Cl4F17NO7S/c23-8-6(7(14(46)47)9(24)11(26)10(8)25)13(45)44-4-1-3(2-5-12(4)50-5)51-52(48,49)22(42,43)20(37,38)18(33,34)16(29,30)15(27,28)17(31,32)19(35,36)21(39,40)41/h2,5,12H,1H2,(H,46,47)","O=C(c1c(Cl)c(Cl)c(c(c1C(=O)O)Cl)Cl)N=C1CC(=CC2C1O2)OS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F","C22H6Cl4F17N1O7S1",9.843,0,890.834762512,891.842038964,913.823983592,908.86858807,889.82748606,949.848615427999]
["BTM215958",null,null,"RZGGUKIFFIPCIQ-JLHYYAGUSA-N","InChI=1S/C17H23NO3/c1-12(2)8-9-16(19)13(3)10-11-21-17(20)14-6-4-5-7-15(14)18/h4-8,10,16,19H,9,11,18H2,1-3H3/b13-10+","CC(=CCC(/C(=C/COC(=O)c1ccccc1N)/C)O)C","BTMR1091;BTMR0071","Allylic hydroxylation","CYP1A2;CYP2C9;CYP2C19;CYP2B6;CYP2D6;CYP3A4",101071,"(Z)-3,7-dimethylocta-2,6-dienyl anthranilate","67859-99-8","QLRICECRKJGSKQ-UHFFFAOYSA-N","RZGGUKIFFIPCIQ-JLHYYAGUSA-N","InChI=1S/C17H23NO3/c1-12(2)8-9-16(19)13(3)10-11-21-17(20)14-6-4-5-7-15(14)18/h4-8,10,16,19H,9,11,18H2,1-3H3/b13-10+","CC(=CCC(/C(=C/COC(=O)c1ccccc1N)/C)O)C","RZGGUKIFFIPCIQ-UHFFFAOYSA-N","InChI=1S/C17H23NO3/c1-12(2)8-9-16(19)13(3)10-11-21-17(20)14-6-4-5-7-15(14)18/h4-8,10,16,19H,9,11,18H2,1-3H3","CC(=CCC(C(=CCOC(=O)c1ccccc1N)C)O)C","C17H23N1O3",2.985,0,289.167793606,290.175070058,312.157014686,307.201619164,288.160517154,348.181646522]
["BTM216288",null,null,"RZXBWZSGWQSPAG-UHFFFAOYSA-N","InChI=1S/C26H39N2O4/c1-2-3-4-7-10-21-32-26-18-14-24(15-19-26)28(30)27-23-12-16-25(17-13-23)31-22-11-8-5-6-9-20-29/h12-19,29H,2-11,20-22H2,1H3,(H,27,30)/q+1","CCCCCCCOc1ccc(cc1)[N+](=Nc1ccc(cc1)OCCCCCCCO)O","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",45656,"Diazene, bis[4-(heptyloxy)phenyl]-, 1-oxide","2635-26-9","JUKZRBBGFZSYTD-UHFFFAOYSA-N","RZXBWZSGWQSPAG-UHFFFAOYSA-N","InChI=1S/C26H39N2O4/c1-2-3-4-7-10-21-32-26-18-14-24(15-19-26)28(30)27-23-12-16-25(17-13-23)31-22-11-8-5-6-9-20-29/h12-19,29H,2-11,20-22H2,1H3,(H,27,30)/q+1","CCCCCCCOc1ccc(cc1)[N+](=Nc1ccc(cc1)OCCCCCCCO)O","RZXBWZSGWQSPAG-UHFFFAOYSA-N","InChI=1S/C26H39N2O4/c1-2-3-4-7-10-21-32-26-18-14-24(15-19-26)28(30)27-23-12-16-25(17-13-23)31-22-11-8-5-6-9-20-29/h12-19,29H,2-11,20-22H2,1H3,(H,27,30)/q+1","CCCCCCCOc1ccc(cc1)[N+](=Nc1ccc(cc1)OCCCCCCCO)O","C26H39N2O4",7.02199999999999,1,443.290982748,444.2982592,466.280203828,461.324808306,442.283706296,502.304835664]
["BTM216616",null,null,"SAOQEYGREFTSLX-UHFFFAOYSA-N","InChI=1S/C17H16Cl2N2O3/c1-10(22)20-16-5-3-12(8-14(16)18)7-13-4-6-17(15(19)9-13)21(24)11(2)23/h3-6,8-9,24H,7H2,1-2H3,(H,20,22)","CC(=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N(C(=O)C)O)O","BTMR1104","N-Hydroxylation of secondary arylamide","CYP1A2",133819,"N-(4-(4-(ACETYLAMINO)-3-CHLOROBENZYL)-2-CHLOROPHENYL)ACETAMIDE","91575-29-0","ULXWIWCUCFCRSI-UHFFFAOYSA-N","SAOQEYGREFTSLX-UHFFFAOYSA-N","InChI=1S/C17H16Cl2N2O3/c1-10(22)20-16-5-3-12(8-14(16)18)7-13-4-6-17(15(19)9-13)21(24)11(2)23/h3-6,8-9,24H,7H2,1-2H3,(H,20,22)","CC(=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N(C(=O)C)O)O","SAOQEYGREFTSLX-UHFFFAOYSA-N","InChI=1S/C17H16Cl2N2O3/c1-10(22)20-16-5-3-12(8-14(16)18)7-13-4-6-17(15(19)9-13)21(24)11(2)23/h3-6,8-9,24H,7H2,1-2H3,(H,20,22)","CC(=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N(C(=O)C)O)O","C17H16Cl2N2O3",3.498,0,366.053797812,367.061074264,389.043018892,384.08762337,365.04652136,425.067650727999]
["BTM216949",null,null,"SBGGYCUARIEBDA-UHFFFAOYSA-N","InChI=1S/C44H54N4O7/c1-8-11-17-38(55-39-27-36(49)32(43(4,5)9-2)24-33(39)44(6,7)10-3)41(51)47-35-25-37(50)34(48-42(52)46-30-20-18-29(28-45)19-21-30)26-40(35)54-23-22-53-31-15-13-12-14-16-31/h12-16,18-21,24-27,38,49-50H,8-11,17,22-23H2,1-7H3,(H,47,51)(H2,46,48,52)","CCCCC(C(=Nc1cc(O)c(cc1OCCOc1ccccc1)N=C(Nc1ccc(cc1)C#N)O)O)Oc1cc(O)c(cc1C(CC)(C)C)C(CC)(C)C","BTMR1045;BTMR1047","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon para to electron donating group","CYP2C8;CYP3A4",135875,"2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-N-[4-[[[(4-cyanophenyl)amino]carbonyl]amino]-5-hydroxy-2-(2-phenoxyethoxy)phenyl]hexanamide","93783-18-7","LBNAYSTUYDHVSD-UHFFFAOYSA-N","SBGGYCUARIEBDA-UHFFFAOYSA-N","InChI=1S/C44H54N4O7/c1-8-11-17-38(55-39-27-36(49)32(43(4,5)9-2)24-33(39)44(6,7)10-3)41(51)47-35-25-37(50)34(48-42(52)46-30-20-18-29(28-45)19-21-30)26-40(35)54-23-22-53-31-15-13-12-14-16-31/h12-16,18-21,24-27,38,49-50H,8-11,17,22-23H2,1-7H3,(H,47,51)(H2,46,48,52)","CCCCC(C(=Nc1cc(O)c(cc1OCCOc1ccccc1)N=C(Nc1ccc(cc1)C#N)O)O)Oc1cc(O)c(cc1C(CC)(C)C)C(CC)(C)C","SBGGYCUARIEBDA-UHFFFAOYSA-N","InChI=1S/C44H54N4O7/c1-8-11-17-38(55-39-27-36(49)32(43(4,5)9-2)24-33(39)44(6,7)10-3)41(51)47-35-25-37(50)34(48-42(52)46-30-20-18-29(28-45)19-21-30)26-40(35)54-23-22-53-31-15-13-12-14-16-31/h12-16,18-21,24-27,38,49-50H,8-11,17,22-23H2,1-7H3,(H,47,51)(H2,46,48,52)","CCCCC(C(=Nc1cc(O)c(cc1OCCOc1ccccc1)N=C(Nc1ccc(cc1)C#N)O)O)Oc1cc(O)c(cc1C(CC)(C)C)C(CC)(C)C","C44H54N4O7",10.926,0,750.399250108,751.40652656,773.388471188,768.433075666,749.391973656,809.413103024]
["BTM217280",null,null,"SBZBYVFQVDYDNH-KFQADBAASA-N","InChI=1S/C55H37Cl5F6N8O9/c1-25-18-40(68-53(81)49(27(3)76)74-72-42-19-28(4-13-36(42)58)50(78)69-43-21-30(54(61,62)63)6-16-46(43)82-33-10-8-32(56)9-11-33)38(60)24-39(25)67-52(80)48(26(2)75)73-71-41-20-29(5-14-35(41)57)51(79)70-44-22-31(55(64,65)66)7-17-47(44)83-34-12-15-37(59)45(77)23-34/h4-24,48-49,77H,1-3H3,(H,67,80)(H,68,81)(H,69,78)(H,70,79)/b73-71+,74-72?","Clc1ccc(cc1)Oc1ccc(cc1N=C(c1ccc(c(c1)N=NC(C(=O)Nc1cc(C)c(cc1Cl)NC(=O)C(C(=O)C)/N=N/c1cc(ccc1Cl)C(=Nc1cc(ccc1Oc1ccc(c(c1)O)Cl)C(F)(F)F)O)C(=O)C)Cl)O)C(F)(F)F","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP3A4",84539,"[Name confidential or not available]","57971-97-8","VOCMTGRPDQPZFA-UHFFFAOYSA-N","SBZBYVFQVDYDNH-KFQADBAASA-N","InChI=1S/C55H37Cl5F6N8O9/c1-25-18-40(68-53(81)49(27(3)76)74-72-42-19-28(4-13-36(42)58)50(78)69-43-21-30(54(61,62)63)6-16-46(43)82-33-10-8-32(56)9-11-33)38(60)24-39(25)67-52(80)48(26(2)75)73-71-41-20-29(5-14-35(41)57)51(79)70-44-22-31(55(64,65)66)7-17-47(44)83-34-12-15-37(59)45(77)23-34/h4-24,48-49,77H,1-3H3,(H,67,80)(H,68,81)(H,69,78)(H,70,79)/b73-71+,74-72?","Clc1ccc(cc1)Oc1ccc(cc1N=C(c1ccc(c(c1)N=NC(C(=O)Nc1cc(C)c(cc1Cl)NC(=O)C(C(=O)C)/N=N/c1cc(ccc1Cl)C(=Nc1cc(ccc1Oc1ccc(c(c1)O)Cl)C(F)(F)F)O)C(=O)C)Cl)O)C(F)(F)F","SBZBYVFQVDYDNH-UHFFFAOYSA-N","InChI=1S/C55H37Cl5F6N8O9/c1-25-18-40(68-53(81)49(27(3)76)74-72-42-19-28(4-13-36(42)58)50(78)69-43-21-30(54(61,62)63)6-16-46(43)82-33-10-8-32(56)9-11-33)38(60)24-39(25)67-52(80)48(26(2)75)73-71-41-20-29(5-14-35(41)57)51(79)70-44-22-31(55(64,65)66)7-17-47(44)83-34-12-15-37(59)45(77)23-34/h4-24,48-49,77H,1-3H3,(H,67,80)(H,68,81)(H,69,78)(H,70,79)","Clc1ccc(cc1)Oc1ccc(cc1N=C(c1ccc(c(c1)N=NC(C(=O)Nc1cc(C)c(cc1Cl)NC(=O)C(C(=O)C)N=Nc1cc(ccc1Cl)C(=Nc1cc(ccc1Oc1ccc(c(c1)O)Cl)C(F)(F)F)O)C(=O)C)Cl)O)C(F)(F)F","C55H37Cl5F6N8O9",15.932,0,1242.103032594,1243.110309046,1265.092253674,1260.136858152,1241.095756142,1301.11688551]
["BTM217606","oxiran-2-ylmethoxy-phenylmethanol",null,"SCTGQTQGXJRPQW-UHFFFAOYSA-N","InChI=1S/C10H12O3/c11-10(13-7-9-6-12-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2","OC(c1ccccc1)OCC1OC1","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2","26964;21177","Oxirane, ((phenylmethoxy)methyl)-, (S)- (9CI);(-)-Benzyl (R)-glycidyl ether","16495-13-9;14618-80-5","QNYBOILAKBSWFG-UHFFFAOYSA-N","SCTGQTQGXJRPQW-UHFFFAOYSA-N","InChI=1S/C10H12O3/c11-10(13-7-9-6-12-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2","OC(c1ccccc1)OCC1OC1","SCTGQTQGXJRPQW-UHFFFAOYSA-N","InChI=1S/C10H12O3/c11-10(13-7-9-6-12-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2","OC(c1ccccc1)OCC1OC1","C10H12O3",0.898,0,180.078644244,181.085920696,203.067865324,198.112469802,179.071367792,239.09249716]
["BTM217936","2-methyl-2,3-di(phenyl)oxirane",null,"SDLOAJBYHVVDQI-UHFFFAOYSA-N","InChI=1S/C15H14O/c1-15(13-10-6-3-7-11-13)14(16-15)12-8-4-2-5-9-12/h2-11,14H,1H3","CC1(OC1c1ccccc1)c1ccccc1","BTMR0109","Epoxidation of alkene","CYP1A2;CYP2B6;CYP2C9;CYP2D6;CYP2E1;CYP3A4",118312,"1,2-diphenylpropene","779-51-1","OVZXISBUYCEVEV-UHFFFAOYSA-N","SDLOAJBYHVVDQI-UHFFFAOYSA-N","InChI=1S/C15H14O/c1-15(13-10-6-3-7-11-13)14(16-15)12-8-4-2-5-9-12/h2-11,14H,1H3","CC1(OC1c1ccccc1)c1ccccc1","SDLOAJBYHVVDQI-UHFFFAOYSA-N","InChI=1S/C15H14O/c1-15(13-10-6-3-7-11-13)14(16-15)12-8-4-2-5-9-12/h2-11,14H,1H3","CC1(OC1c1ccccc1)c1ccccc1","C15H14O1",3.546,0,210.104465068,211.11174152,233.093686148,228.138290626,209.097188616,269.118317984]
["BTM218266","2-ethyloxirane-2-carbaldehyde",null,"SEDJEVWLIHTRDF-UHFFFAOYSA-N","InChI=1S/C5H8O2/c1-2-5(3-6)4-7-5/h3H,2,4H2,1H3","CCC1(CO1)C=O","BTMR0109","Epoxidation of alkene","CYP2E1",134534,"2-ethylacrylaldehyde","922-63-4","GMLDCZYTIPCVMO-UHFFFAOYSA-N","SEDJEVWLIHTRDF-UHFFFAOYSA-N","InChI=1S/C5H8O2/c1-2-5(3-6)4-7-5/h3H,2,4H2,1H3","CCC1(CO1)C=O","SEDJEVWLIHTRDF-UHFFFAOYSA-N","InChI=1S/C5H8O2/c1-2-5(3-6)4-7-5/h3H,2,4H2,1H3","CCC1(CO1)C=O","C5H8O2",0.177,0,100.052429496,101.059705948,123.041650576,118.086255054,99.045153044,159.066282411999]
["BTM218599",null,null,"SEUSISHUFRLTQK-UHFFFAOYSA-N","InChI=1S/C14H24NO5.Hg/c1-8(20-5)7-15-11(17)10-9(16)6-14(4,12(18)19)13(10,2)3;/h8-10,16H,1,6-7H2,2-5H3,(H,15,17)(H,18,19);/q;+1","COC(CN=C(C1C(O)CC(C1(C)C)(C)C(=O)O)O)[CH2].[Hg+]","BTMR1067","Hydroxylation of alicyclic secondary carbon","CYP3A4",34523,"mercaptomerin","20223-84-1","FYNUKUFVEYWLTG-UHFFFAOYSA-N","UEBVYGTUMZMAPU-UHFFFAOYSA-N","InChI=1S/C14H25NO5.Hg/c1-8(20-5)7-15-11(17)10-9(16)6-14(4,12(18)19)13(10,2)3;/h8-10,16H,6-7H2,1-5H3,(H,15,17)(H,18,19);/q;+1","COC(CN=C(C1C(O)CC(C1(C)C)(C)C(=O)O)O)C.[Hg+]","UEBVYGTUMZMAPU-UHFFFAOYSA-N","InChI=1S/C14H25NO5.Hg/c1-8(20-5)7-15-11(17)10-9(16)6-14(4,12(18)19)13(10,2)3;/h8-10,16H,6-7H2,1-5H3,(H,15,17)(H,18,19);/q;+1","COC(CN=C(C1C(O)CC(C1(C)C)(C)C(=O)O)O)C.[Hg+]","C14H25Hg1N1O5",1.086,1,489.14391591,490.151192362,512.13313699,507.177741468,488.136639458,548.157768825999]
["BTM218624",null,null,"SEWFFRZHPRWNRN-UHFFFAOYSA-N","InChI=1S/C50H75N13O13/c1-5-27(4)39(47(73)59-35(22-30-24-54-25-56-30)48(74)63-20-10-14-36(63)45(71)62-40(49(75)76)41(67)29-11-7-6-8-12-29)61-44(70)34(21-28-15-17-31(64)18-16-28)58-46(72)38(26(2)3)60-43(69)33(13-9-19-55-50(52)53)57-42(68)32(51)23-37(65)66/h6-8,11-12,15-18,26-27,30,32-36,38-41,54,56,64,67H,5,9-10,13-14,19-25,51H2,1-4H3,(H,57,68)(H,58,72)(H,59,73)(H,60,69)(H,61,70)(H,62,71)(H,65,66)(H,75,76)(H4,52,53,55)","CCC(C(C(=NC(C(=O)N1CCCC1C(=NC(C(c1ccccc1)O)C(=O)O)O)CC1NCNC1)O)N=C(C(N=C(C(C(C)C)N=C(C(N=C(C(CC(=O)O)N)O)CCCNC(=N)N)O)O)Cc1ccc(cc1)O)O)C","BTMR0071;BTMR1077","Allylic hydroxylation;Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP3A4",68396,"ANGIOTENSIN II","4474-91-3","CZGUSIXMZVURDU-UHFFFAOYSA-N","SEWFFRZHPRWNRN-UHFFFAOYSA-N","InChI=1S/C50H75N13O13/c1-5-27(4)39(47(73)59-35(22-30-24-54-25-56-30)48(74)63-20-10-14-36(63)45(71)62-40(49(75)76)41(67)29-11-7-6-8-12-29)61-44(70)34(21-28-15-17-31(64)18-16-28)58-46(72)38(26(2)3)60-43(69)33(13-9-19-55-50(52)53)57-42(68)32(51)23-37(65)66/h6-8,11-12,15-18,26-27,30,32-36,38-41,54,56,64,67H,5,9-10,13-14,19-25,51H2,1-4H3,(H,57,68)(H,58,72)(H,59,73)(H,60,69)(H,61,70)(H,62,71)(H,65,66)(H,75,76)(H4,52,53,55)","CCC(C(C(=NC(C(=O)N1CCCC1C(=NC(C(c1ccccc1)O)C(=O)O)O)CC1NCNC1)O)N=C(C(N=C(C(C(C)C)N=C(C(N=C(C(CC(=O)O)N)O)CCCNC(=N)N)O)O)Cc1ccc(cc1)O)O)C","SEWFFRZHPRWNRN-UHFFFAOYSA-N","InChI=1S/C50H75N13O13/c1-5-27(4)39(47(73)59-35(22-30-24-54-25-56-30)48(74)63-20-10-14-36(63)45(71)62-40(49(75)76)41(67)29-11-7-6-8-12-29)61-44(70)34(21-28-15-17-31(64)18-16-28)58-46(72)38(26(2)3)60-43(69)33(13-9-19-55-50(52)53)57-42(68)32(51)23-37(65)66/h6-8,11-12,15-18,26-27,30,32-36,38-41,54,56,64,67H,5,9-10,13-14,19-25,51H2,1-4H3,(H,57,68)(H,58,72)(H,59,73)(H,60,69)(H,61,70)(H,62,71)(H,65,66)(H,75,76)(H4,52,53,55)","CCC(C(C(=NC(C(=O)N1CCCC1C(=NC(C(c1ccccc1)O)C(=O)O)O)CC1NCNC1)O)N=C(C(N=C(C(C(C)C)N=C(C(N=C(C(CC(=O)O)N)O)CCCNC(=N)N)O)O)Cc1ccc(cc1)O)O)C","C50H75N13O13",-1.89,0,1065.56072959,1066.568006042,1088.54995067,1083.594555148,1064.553453138,1124.574582506]
["BTM218951",null,null,"SFPCPESXUAOTLY-UHFFFAOYSA-N","InChI=1S/C17H17NO5/c1-22-6-7-23-12-8-11(19)13-14(15(12)18)17(21)10-5-3-2-4-9(10)16(13)20/h2-5,8,16,19-20H,6-7,18H2,1H3","COCCOc1cc(O)c2c(c1N)C(=O)c1c(C2O)cccc1","BTMR1171","Reduction of ketone to alcohol","CYP2C9",30120,"9,10-Anthracenedione, 1-amino-4-hydroxy-2-(2-methoxyethoxy)-","17869-10-2","DVCMHLZPRDGHKK-UHFFFAOYSA-N","SFPCPESXUAOTLY-UHFFFAOYSA-N","InChI=1S/C17H17NO5/c1-22-6-7-23-12-8-11(19)13-14(15(12)18)17(21)10-5-3-2-4-9(10)16(13)20/h2-5,8,16,19-20H,6-7,18H2,1H3","COCCOc1cc(O)c2c(c1N)C(=O)c1c(C2O)cccc1","SFPCPESXUAOTLY-UHFFFAOYSA-N","InChI=1S/C17H17NO5/c1-22-6-7-23-12-8-11(19)13-14(15(12)18)17(21)10-5-3-2-4-9(10)16(13)20/h2-5,8,16,19-20H,6-7,18H2,1H3","COCCOc1cc(O)c2c(c1N)C(=O)c1c(C2O)cccc1","C17H17N1O5",0.819999999999999,0,315.110672654,316.117949106,338.099893734,333.144498212,314.103396202,374.124525569999]
["BTM219284",null,null,"SGHSPEKMDUNOED-UHFFFAOYSA-N","InChI=1S/C12H10N4O/c13-7-2-4-9-12(11(7)14)16-8-3-1-6(17)5-10(8)15-9/h1-5,17H,13-14H2","Oc1ccc2c(c1)nc1c(n2)c(N)c(cc1)N","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2E1;CYP3A4",97913,"Phenazine-2,3-diyldiamine","655-86-7","IYQHCPGJNZBANF-UHFFFAOYSA-N","SGHSPEKMDUNOED-UHFFFAOYSA-N","InChI=1S/C12H10N4O/c13-7-2-4-9-12(11(7)14)16-8-3-1-6(17)5-10(8)15-9/h1-5,17H,13-14H2","Oc1ccc2c(c1)nc1c(n2)c(N)c(cc1)N","SGHSPEKMDUNOED-UHFFFAOYSA-N","InChI=1S/C12H10N4O/c13-7-2-4-9-12(11(7)14)16-8-3-1-6(17)5-10(8)15-9/h1-5,17H,13-14H2","Oc1ccc2c(c1)nc1c(n2)c(N)c(cc1)N","C12H10N4O1",0.365999999999999,0,226.08546098,227.092737432,249.07468206,244.119286538,225.078184528,285.099313895999]
["BTM219616",null,null,"SGZXNGIYMMVYFQ-UHFFFAOYSA-N","InChI=1S/C15H28N2O/c1-6-11(3)16-13-9-8-10-14(15(13,5)18)17-12(4)7-2/h13-14,18H,6-10H2,1-5H3","CCC(=NC1CCCC(C1(C)O)N=C(CC)C)C","BTMR1075","Hydroxylation of penultimate aliphatic tertiary carbon","CYP2B6;CYP2D6;CYP3A4",136567,"N,N'-bis(1-methylpropylidene)-2-methylcyclohexane-1,3-diamine","93859-09-7","SFLBYQYWSNYXCL-UHFFFAOYSA-N","SGZXNGIYMMVYFQ-UHFFFAOYSA-N","InChI=1S/C15H28N2O/c1-6-11(3)16-13-9-8-10-14(15(13,5)18)17-12(4)7-2/h13-14,18H,6-10H2,1-5H3","CCC(=NC1CCCC(C1(C)O)N=C(CC)C)C","SGZXNGIYMMVYFQ-UHFFFAOYSA-N","InChI=1S/C15H28N2O/c1-6-11(3)16-13-9-8-10-14(15(13,5)18)17-12(4)7-2/h13-14,18H,6-10H2,1-5H3","CCC(=NC1CCCC(C1(C)O)N=C(CC)C)C","C15H28N2O1",1.897,0,252.220163536,253.227439988,275.209384616,270.253989094,251.212887084,311.234016451999]
["BTM219944",null,null,"SHSGFXOGAWUZPB-UHFFFAOYSA-N","InChI=1S/C7H6Cl2O/c8-3-4-1-5(9)2-6-7(4)10-6/h1-2,6-7H,3H2","ClCC1=CC(=CC2C1O2)Cl","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2E1;CYP3A4",91484,"1-Chloro-3-(chloromethyl)-benzene","620-20-2","DDGRAFHHXYIQQR-UHFFFAOYSA-N","SHSGFXOGAWUZPB-UHFFFAOYSA-N","InChI=1S/C7H6Cl2O/c8-3-4-1-5(9)2-6-7(4)10-6/h1-2,6-7H,3H2","ClCC1=CC(=CC2C1O2)Cl","SHSGFXOGAWUZPB-UHFFFAOYSA-N","InChI=1S/C7H6Cl2O/c8-3-4-1-5(9)2-6-7(4)10-6/h1-2,6-7H,3H2","ClCC1=CC(=CC2C1O2)Cl","C7H6Cl2O1",1.343,0,175.979570232,176.986846684,198.968791312,194.01339579,174.97229378,234.993423147999]
["BTM220276",null,null,"SIJNQBDLKDINIF-UHFFFAOYSA-N","InChI=1S/C14H17NO7S/c1-7(13(19)15-6-11(16)17)23-14(20)8-4-9(21-2)12(18)10(5-8)22-3/h4-5,7,18H,6H2,1-3H3,(H,15,19)(H,16,17)","COc1cc(cc(c1O)OC)C(=O)SC(C(=NCC(=O)O)O)C","BTMR0052;BTMR1131","O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon","CYP2C9;CYP2C19;CYP2D6;CYP3A4",122324,"N-[1-oxo-2-[(3,4,5-trimethoxybenzoyl)thio]propyl]glycine","82922-44-9","IJOXGJOZIPBDDG-UHFFFAOYSA-N","SIJNQBDLKDINIF-UHFFFAOYSA-N","InChI=1S/C14H17NO7S/c1-7(13(19)15-6-11(16)17)23-14(20)8-4-9(21-2)12(18)10(5-8)22-3/h4-5,7,18H,6H2,1-3H3,(H,15,19)(H,16,17)","COc1cc(cc(c1O)OC)C(=O)SC(C(=NCC(=O)O)O)C","SIJNQBDLKDINIF-UHFFFAOYSA-N","InChI=1S/C14H17NO7S/c1-7(13(19)15-6-11(16)17)23-14(20)8-4-9(21-2)12(18)10(5-8)22-3/h4-5,7,18H,6H2,1-3H3,(H,15,19)(H,16,17)","COc1cc(cc(c1O)OC)C(=O)SC(C(=NCC(=O)O)O)C","C14H17N1O7S1",0.224999999999999,0,343.072572624,344.079849076,366.061793704,361.106398182,342.065296172,402.08642554]
["BTM220602",null,null,"SJBIUCXGHACMID-UHFFFAOYSA-N","InChI=1S/C29H34N6O7/c1-4-7-23-30-25(29(3,39)16-36)24(27(37)40-15-22-17(2)41-28(38)42-22)35(23)14-18-10-12-19(13-11-18)20-8-5-6-9-21(20)26-31-33-34-32-26/h5-6,8-13,26,31-34,36,39H,4,7,14-16H2,1-3H3","CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1C1NNNN1)C(=O)OCc1oc(=O)oc1C)C(CO)(O)C","BTMR1061","Hydroxylation of terminal methyl","CYP2C9;CYP3A4",20647,"Olmesartan medoxomil","144689-63-4","UQGKUQLKSCSZGY-UHFFFAOYSA-N","SJBIUCXGHACMID-UHFFFAOYSA-N","InChI=1S/C29H34N6O7/c1-4-7-23-30-25(29(3,39)16-36)24(27(37)40-15-22-17(2)41-28(38)42-22)35(23)14-18-10-12-19(13-11-18)20-8-5-6-9-21(20)26-31-33-34-32-26/h5-6,8-13,26,31-34,36,39H,4,7,14-16H2,1-3H3","CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1C1NNNN1)C(=O)OCc1oc(=O)oc1C)C(CO)(O)C","SJBIUCXGHACMID-UHFFFAOYSA-N","InChI=1S/C29H34N6O7/c1-4-7-23-30-25(29(3,39)16-36)24(27(37)40-15-22-17(2)41-28(38)42-22)35(23)14-18-10-12-19(13-11-18)20-8-5-6-9-21(20)26-31-33-34-32-26/h5-6,8-13,26,31-34,36,39H,4,7,14-16H2,1-3H3","CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1C1NNNN1)C(=O)OCc1oc(=O)oc1C)C(CO)(O)C","C29H34N6O7",4.35,0,578.248897488,579.25617394,601.238118568,596.282723046,577.241621036,637.262750403999]
["BTM220934","3-Fluorophenol","372-20-3","SJTBRFHBXDZMPS-UHFFFAOYSA-N","InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H","Oc1cccc(c1)F","BTMR0052;BTMR1132;BTMR1133;BTMR1131;BTMR1039","O-Dealkylation;O-Aryl dealkylation not adjacent to substituted carbon;O-Aryl demethylation;O-Aryl dealkylation adjacent to substituted carbon;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2C19;CYP2D6;CYP2E1;CYP3A4;CYP2B6;CYP2C8;CYP2C9","68858;69098;129373","3-fluoroanisole;Fluorobenzene;FLUNOPROST","456-49-5;462-06-6;86348-98-3","MFJNOXOAIFNSBX-UHFFFAOYSA-N;PYLWMHQQBFSUBP-UHFFFAOYSA-N;XOBFNJHLJBIMBF-UHFFFAOYSA-N","SJTBRFHBXDZMPS-UHFFFAOYSA-N","InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H","Oc1cccc(c1)F","SJTBRFHBXDZMPS-UHFFFAOYSA-N","InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H","Oc1cccc(c1)F","C6H5F1O1",1.777,0,112.03244298,113.039719432,135.02166406,130.066268538,111.025166528,171.046295895999]
["BTM221265",null,null,"SKKYURFOPMPMDH-UHFFFAOYSA-N","InChI=1S/C19H24N2O2/c1-20-11-13-21(14-12-20)15-19(23,16-5-3-2-4-6-16)17-7-9-18(22)10-8-17/h2-10,22-23H,11-15H2,1H3","CN1CCN(CC1)CC(c1ccc(cc1)O)(c1ccccc1)O","BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",36886,"1-Piperazineethanol, alpha,alpha-diphenyl-4-methyl-","21579-78-2","BNYKNAMROLCQRS-UHFFFAOYSA-N","SKKYURFOPMPMDH-UHFFFAOYSA-N","InChI=1S/C19H24N2O2/c1-20-11-13-21(14-12-20)15-19(23,16-5-3-2-4-6-16)17-7-9-18(22)10-8-17/h2-10,22-23H,11-15H2,1H3","CN1CCN(CC1)CC(c1ccc(cc1)O)(c1ccccc1)O","SKKYURFOPMPMDH-UHFFFAOYSA-N","InChI=1S/C19H24N2O2/c1-20-11-13-21(14-12-20)15-19(23,16-5-3-2-4-6-16)17-7-9-18(22)10-8-17/h2-10,22-23H,11-15H2,1H3","CN1CCN(CC1)CC(c1ccc(cc1)O)(c1ccccc1)O","C19H24N2O2",1.967,0,312.183778028,313.19105448,335.172999108,330.217603586,311.176501576,371.197630943999]
["BTM221592",null,null,"SLCJAXHSUONTSU-UHFFFAOYSA-N","InChI=1S/C26H16Cl2F2N2O2/c27-15-8-11-17(12-9-15)32-25(18-4-1-2-6-21(18)29)31-22-13-10-16(28)14-20(22)26(32,34)19-5-3-7-23(33)24(19)30/h1-14,33-34H","Clc1ccc(cc1)N1C(=Nc2c(C1(O)c1cccc(c1F)O)cc(cc2)Cl)c1ccccc1F","BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",117584,"6-chloro-3-(4-chlorophenyl)-2,4-bis(2-fluorophenyl)-3,4-dihydroquinazolin-4-ol","77549-03-2","KCJCCFCUGCOEML-UHFFFAOYSA-N","SLCJAXHSUONTSU-UHFFFAOYSA-N","InChI=1S/C26H16Cl2F2N2O2/c27-15-8-11-17(12-9-15)32-25(18-4-1-2-6-21(18)29)31-22-13-10-16(28)14-20(22)26(32,34)19-5-3-7-23(33)24(19)30/h1-14,33-34H","Clc1ccc(cc1)N1C(=Nc2c(C1(O)c1cccc(c1F)O)cc(cc2)Cl)c1ccccc1F","SLCJAXHSUONTSU-UHFFFAOYSA-N","InChI=1S/C26H16Cl2F2N2O2/c27-15-8-11-17(12-9-15)32-25(18-4-1-2-6-21(18)29)31-22-13-10-16(28)14-20(22)26(32,34)19-5-3-7-23(33)24(19)30/h1-14,33-34H","Clc1ccc(cc1)N1C(=Nc2c(C1(O)c1cccc(c1F)O)cc(cc2)Cl)c1ccccc1F","C26H16Cl2F2N2O2",7.538,0,496.055689592,497.062966044,519.044910672,514.08951515,495.04841314,555.069542507999]
["BTM221926",null,null,"SLVPOTXTHBMJIQ-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c10-8-4-2-1-3-7(8)9(12)13-6-5-11/h1-4,11H,5-6,10H2","OCCOC(=O)c1ccccc1N","BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",129771,"Ethyl anthranilate","87-25-2","TWLLPUMZVVGILS-UHFFFAOYSA-N","SLVPOTXTHBMJIQ-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c10-8-4-2-1-3-7(8)9(12)13-6-5-11/h1-4,11H,5-6,10H2","OCCOC(=O)c1ccccc1N","SLVPOTXTHBMJIQ-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c10-8-4-2-1-3-7(8)9(12)13-6-5-11/h1-4,11H,5-6,10H2","OCCOC(=O)c1ccccc1N","C9H11N1O3",0.860999999999999,0,181.073893222,182.081169674,204.063114302,199.10771878,180.06661677,240.087746138]
["BTM222256",null,null,"SMMOOKPGRXRSBL-UHFFFAOYSA-N","InChI=1S/C7H6BrIO/c8-3-4-1-2-5(9)7-6(4)10-7/h1-2,6-7H,3H2","BrCC1=CC=C(C2C1O2)I","BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2E1;CYP3A4",25641,"4-Iodobenzyl bromide","16004-15-2","BQTRMYJYYNQQGK-UHFFFAOYSA-N","SMMOOKPGRXRSBL-UHFFFAOYSA-N","InChI=1S/C7H6BrIO/c8-3-4-1-2-5(9)7-6(4)10-7/h1-2,6-7H,3H2","BrCC1=CC=C(C2C1O2)I","SMMOOKPGRXRSBL-UHFFFAOYSA-N","InChI=1S/C7H6BrIO/c8-3-4-1-2-5(9)7-6(4)10-7/h1-2,6-7H,3H2","BrCC1=CC=C(C2C1O2)I","C7H6Br1I1O1",1.797,0,311.864675712,312.871952164,334.853896792,329.89850127,310.85739926,370.878528627999]
["BTM222588",null,null,"SNEBEJVHZJIVMZ-UHFFFAOYSA-N","InChI=1S/C45H62F2N4O9/c1-8-42-12-9-14-51-15-13-43(36(42)51)30-18-31(34(57-5)19-33(30)49(4)37(43)45(56,40(55)59-7)38(42)60-24(2)52)44(39(54)58-6)20-25-16-26(41(3,46)47)22-50(21-25)23-29-28-17-27(53)10-11-32(28)48-35(29)44/h9,12,18-19,25-29,32,35-38,48,53,56H,8,10-11,13-17,20-23H2,1-7H3","COC(=O)C1(CC2CN(CC3C1NC1C3CC(CC1)O)CC(C2)C(F)(F)C)c1cc2c(cc1OC)N(C1C32CCN2C3C(C(C1(O)C(=O)OC)OC(=O)C)(CC)C=CC2)C","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",26395,"vinflunine","162652-95-1","NMDYYWFGPIMTKO-UHFFFAOYSA-N","SNEBEJVHZJIVMZ-UHFFFAOYSA-N","InChI=1S/C45H62F2N4O9/c1-8-42-12-9-14-51-15-13-43(36(42)51)30-18-31(34(57-5)19-33(30)49(4)37(43)45(56,40(55)59-7)38(42)60-24(2)52)44(39(54)58-6)20-25-16-26(41(3,46)47)22-50(21-25)23-29-28-17-27(53)10-11-32(28)48-35(29)44/h9,12,18-19,25-29,32,35-38,48,53,56H,8,10-11,13-17,20-23H2,1-7H3","COC(=O)C1(CC2CN(CC3C1NC1C3CC(CC1)O)CC(C2)C(F)(F)C)c1cc2c(cc1OC)N(C1C32CCN2C3C(C(C1(O)C(=O)OC)OC(=O)C)(CC)C=CC2)C","SNEBEJVHZJIVMZ-UHFFFAOYSA-N","InChI=1S/C45H62F2N4O9/c1-8-42-12-9-14-51-15-13-43(36(42)51)30-18-31(34(57-5)19-33(30)49(4)37(43)45(56,40(55)59-7)38(42)60-24(2)52)44(39(54)58-6)20-25-16-26(41(3,46)47)22-50(21-25)23-29-28-17-27(53)10-11-32(28)48-35(29)44/h9,12,18-19,25-29,32,35-38,48,53,56H,8,10-11,13-17,20-23H2,1-7H3","COC(=O)C1(CC2CN(CC3C1NC1C3CC(CC1)O)CC(C2)C(F)(F)C)c1cc2c(cc1OC)N(C1C32CCN2C3C(C(C1(O)C(=O)OC)OC(=O)C)(CC)C=CC2)C","C45H62F2N4O9",3.971,0,840.448486004,841.455762456,863.437707084,858.482311562,839.441209552,899.46233892]
["BTM222613","3-hydroxytridecanedioic acid",null,"SNFKIEFSJIZGIG-UHFFFAOYSA-N","InChI=1S/C13H24O5/c14-11(10-13(17)18)8-6-4-2-1-3-5-7-9-12(15)16/h11,14H,1-10H2,(H,15,16)(H,17,18)","OC(=O)CCCCCCCCCC(CC(=O)O)O","BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP2E1",72325,"tridecanedioic acid","505-52-2","DXNCZXXFRKPEPY-UHFFFAOYSA-N","SNFKIEFSJIZGIG-UHFFFAOYSA-N","InChI=1S/C13H24O5/c14-11(10-13(17)18)8-6-4-2-1-3-5-7-9-12(15)16/h11,14H,1-10H2,(H,15,16)(H,17,18)","OC(=O)CCCCCCCCCC(CC(=O)O)O","SNFKIEFSJIZGIG-UHFFFAOYSA-N","InChI=1S/C13H24O5/c14-11(10-13(17)18)8-6-4-2-1-3-5-7-9-12(15)16/h11,14H,1-10H2,(H,15,16)(H,17,18)","OC(=O)CCCCCCCCCC(CC(=O)O)O","C13H24O5",2.537,0,260.162373868,261.16965032,283.151594948,278.196199426,259.155097416,319.176226784]
["BTM222940",null,null,"SNVJPZWULZSIGL-UHFFFAOYSA-N","InChI=1S/C14H16N2O/c1-9-6-7-10(8-13(9)16)14(17)11-4-2-3-5-12(11)15/h2-8,14,17H,15-16H2,1H3","Nc1cc(ccc1C)C(c1ccccc1N)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C9;CYP2D6;CYP3A4",127751,"5-((2-Aminophenyl)methyl)-o-toluidine","85391-63-5","JNBOIADEIRQOQQ-UHFFFAOYSA-N","SNVJPZWULZSIGL-UHFFFAOYSA-N","InChI=1S/C14H16N2O/c1-9-6-7-10(8-13(9)16)14(17)11-4-2-3-5-12(11)15/h2-8,14,17H,15-16H2,1H3","Nc1cc(ccc1C)C(c1ccccc1N)O","SNVJPZWULZSIGL-UHFFFAOYSA-N","InChI=1S/C14H16N2O/c1-9-6-7-10(8-13(9)16)14(17)11-4-2-3-5-12(11)15/h2-8,14,17H,15-16H2,1H3","Nc1cc(ccc1C)C(c1ccccc1N)O","C14H16N2O1",1.807,0,228.126263152,229.133539604,251.115484232,246.16008871,227.1189867,287.140116068]
["BTM223272",null,null,"SOMLLLZCMCRPCF-UHFFFAOYSA-N","InChI=1S/C15H22O2/c1-10(2)13-8-7-12(9-16)14(15(13)17)11-5-3-4-6-11/h7-8,10-11,16-17H,3-6,9H2,1-2H3","OCc1ccc(c(c1C1CCCC1)O)C(C)C","BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",138107,"2-Cyclopentyl-6-isopropyl-m-cresol","94022-21-6","YWRSZHDUSLTMCV-UHFFFAOYSA-N","SOMLLLZCMCRPCF-UHFFFAOYSA-N","InChI=1S/C15H22O2/c1-10(2)13-8-7-12(9-16)14(15(13)17)11-5-3-4-6-11/h7-8,10-11,16-17H,3-6,9H2,1-2H3","OCc1ccc(c(c1C1CCCC1)O)C(C)C","SOMLLLZCMCRPCF-UHFFFAOYSA-N","InChI=1S/C15H22O2/c1-10(2)13-8-7-12(9-16)14(15(13)17)11-5-3-4-6-11/h7-8,10-11,16-17H,3-6,9H2,1-2H3","OCc1ccc(c(c1C1CCCC1)O)C(C)C","C15H22O2",3.991,0,234.161979944,235.169256396,257.151201024,252.195805502,233.154703492,293.175832859999]
["BTM223604",null,null,"SPDZSACSRQIBDY-UHFFFAOYSA-N","InChI=1S/C13H13N3O2/c14-9-6-4-8(5-7-9)13(18)16-10-2-1-3-11(17)12(10)15/h1-7,17H,14-15H2,(H,16,18)","Nc1ccc(cc1)C(=O)Nc1cccc(c1N)O","BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2E1",85140,"Dinaline","58338-59-3","QGMGHALXLXKCBD-UHFFFAOYSA-N","SPDZSACSRQIBDY-UHFFFAOYSA-N","InChI=1S/C13H13N3O2/c14-9-6-4-8(5-7-9)13(18)16-10-2-1-3-11(17)12(10)15/h1-7,17H,14-15H2,(H,16,18)","Nc1ccc(cc1)C(=O)Nc1cccc(c1N)O","SPDZSACSRQIBDY-UHFFFAOYSA-N","InChI=1S/C13H13N3O2/c14-9-6-4-8(5-7-9)13(18)16-10-2-1-3-11(17)12(10)15/h1-7,17H,14-15H2,(H,16,18)","Nc1ccc(cc1)C(=O)Nc1cccc(c1N)O","C13H13N3O2",1.382,0,243.100776686,244.108053138,266.089997766,261.134602244,242.093500234,302.114629602]
["BTM223932",null,null,"SPVJHWOBRFERHK-UHFFFAOYSA-N","InChI=1S/C16H25NO4/c1-17(2)10-12-4-6-13(18)9-16(12,20)11-5-7-14(19)15(8-11)21-3/h5,7-8,12-13,18-20H,4,6,9-10H2,1-3H3","COc1cc(ccc1O)C1(O)CC(O)CCC1CN(C)C","BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP2C9;CYP2D6;CYP3A4",31745,"AXOMADOL","187219-95-0","LQJLLAOISDVBJM-UHFFFAOYSA-N","SPVJHWOBRFERHK-UHFFFAOYSA-N","InChI=1S/C16H25NO4/c1-17(2)10-12-4-6-13(18)9-16(12,20)11-5-7-14(19)15(8-11)21-3/h5,7-8,12-13,18-20H,4,6,9-10H2,1-3H3","COc1cc(ccc1O)C1(O)CC(O)CCC1CN(C)C","SPVJHWOBRFERHK-UHFFFAOYSA-N","InChI=1S/C16H25NO4/c1-17(2)10-12-4-6-13(18)9-16(12,20)11-5-7-14(19)15(8-11)21-3/h5,7-8,12-13,18-20H,4,6,9-10H2,1-3H3","COc1cc(ccc1O)C1(O)CC(O)CCC1CN(C)C","C16H25N1O4",0.519,0,295.17835829,296.185634742,318.16757937,313.212183848,294.171081838,354.192211205999]
["BTM224264",null,null,"SQLZZPVELFRDSY-UHFFFAOYSA-N","InChI=1S/C13H17NO3/c15-10-12(8-13(16)17)6-7-14-9-11-4-2-1-3-5-11/h1-5,10,12,14H,6-9H2,(H,16,17)","O=CC(CC(=O)O)CCNCc1ccccc1","BTMR1188","Ring opening of N-substituted piperidine","CYP3A4",37708,"1-benzylpiperidine-4-carbaldehyde","22065-85-6","SGIBOXBBPQRZDM-UHFFFAOYSA-N","SQLZZPVELFRDSY-UHFFFAOYSA-N","InChI=1S/C13H17NO3/c15-10-12(8-13(16)17)6-7-14-9-11-4-2-1-3-5-11/h1-5,10,12,14H,6-9H2,(H,16,17)","O=CC(CC(=O)O)CCNCc1ccccc1","SQLZZPVELFRDSY-UHFFFAOYSA-N","InChI=1S/C13H17NO3/c15-10-12(8-13(16)17)6-7-14-9-11-4-2-1-3-5-11/h1-5,10,12,14H,6-9H2,(H,16,17)","O=CC(CC(=O)O)CCNCc1ccccc1","C13H17N1O3",1.256,0,235.120843414,236.128119866,258.110064494,253.154668972,234.113566962,294.13469633]
["BTM224590",null,null,"SRECNQFLSSWDCX-UHFFFAOYSA-N","InChI=1S/C12H5Cl3O2/c13-5-1-2-6-7-4-8(16)10(14)11(15)12(7)17-9(6)3-5/h1-4,16H","Clc1ccc2c(c1)oc1c2cc(c(c1Cl)Cl)O","BTMR1030;BTMR1040;BTMR1039","Aromatic hydroxylation of fused benzene ring;Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",123119,"3,4,7-Trichlorodibenzofuran","83704-44-3","RPJJBTSXPNFUTA-UHFFFAOYSA-N","SRECNQFLSSWDCX-UHFFFAOYSA-N","InChI=1S/C12H5Cl3O2/c13-5-1-2-6-7-4-8(16)10(14)11(15)12(7)17-9(6)3-5/h1-4,16H","Clc1ccc2c(c1)oc1c2cc(c(c1Cl)Cl)O","SRECNQFLSSWDCX-UHFFFAOYSA-N","InChI=1S/C12H5Cl3O2/c13-5-1-2-6-7-4-8(16)10(14)11(15)12(7)17-9(6)3-5/h1-4,16H","Clc1ccc2c(c1)oc1c2cc(c(c1Cl)Cl)O","C12H5Cl3O2",4.88099999999999,0,285.93551253,286.942788982,308.92473361,303.969338088,284.928236078,344.949365446]
["BTM224924","1,2,2-trichloro-2-fluoroethanol",null,"SRVVFVOFTUATBF-UHFFFAOYSA-N","InChI=1S/C2H2Cl3FO/c3-1(7)2(4,5)6/h1,7H","OC(C(Cl)(Cl)F)Cl","BTMR1079","Hydroxylation of carbon adjacent to halogen","CYP2E1",121260,"1,1,2-trichloro-1-fluoroethane","811-95-0","ZKVMMSGRDBQIOQ-UHFFFAOYSA-N","SRVVFVOFTUATBF-UHFFFAOYSA-N","InChI=1S/C2H2Cl3FO/c3-1(7)2(4,5)6/h1,7H","OC(C(Cl)(Cl)F)Cl","SRVVFVOFTUATBF-UHFFFAOYSA-N","InChI=1S/C2H2Cl3FO/c3-1(7)2(4,5)6/h1,7H","OC(C(Cl)(Cl)F)Cl","C2H2Cl3F1O1",1.644,0,165.915526014,166.922802466,188.904747094,183.949351572,164.908249562,224.929378929999]
["BTM225255",null,null,"SSOJGRSYRUWCSB-UHFFFAOYSA-N","InChI=1S/C26H42O5/c1-20(2)13-8-6-5-7-11-18-30-25(28)23-16-9-10-17-24(23)26(29)31-19-21(3)14-12-15-22(4)27/h9-10,16-17,20-22,27H,5-8,11-15,18-19H2,1-4H3","CC(COC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)CCCC(O)C","BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP3A4",130991,"2-ethylhexyl 8-methylnonyl phthalate","89-13-4","SRPDNKCJLSLXJB-UHFFFAOYSA-N","SSOJGRSYRUWCSB-UHFFFAOYSA-N","InChI=1S/C26H42O5/c1-20(2)13-8-6-5-7-11-18-30-25(28)23-16-9-10-17-24(23)26(29)31-19-21(3)14-12-15-22(4)27/h9-10,16-17,20-22,27H,5-8,11-15,18-19H2,1-4H3","CC(COC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)CCCC(O)C","SSOJGRSYRUWCSB-UHFFFAOYSA-N","InChI=1S/C26H42O5/c1-20(2)13-8-6-5-7-11-18-30-25(28)23-16-9-10-17-24(23)26(29)31-19-21(3)14-12-15-22(4)27/h9-10,16-17,20-22,27H,5-8,11-15,18-19H2,1-4H3","CC(COC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)CCCC(O)C","C26H42O5",8.077,0,434.303224444,435.310500896,457.292445524,452.337050002,433.295947992,493.31707736]
["BTM225583",null,null,"STFWZZAIAGJEKU-UHFFFAOYSA-N","InChI=1S/C65H104N16O13S2/c1-38(35-82)55-64(93)76-49(25-29-96-37-54(84)72-34-44(69)57(86)74-47(19-9-12-27-67)58(87)79-52(36-95)62(91)73-46(56(70)85)18-8-11-26-66)65(94)81(2)53(31-39-14-4-3-5-15-39)63(92)78-50(30-40-21-23-42(83)24-22-40)60(89)77-51(32-41-33-71-45-17-7-6-16-43(41)45)61(90)75-48(59(88)80-55)20-10-13-28-68/h3-5,14-15,21-24,38,41,43-53,55,71,82-83,95H,6-13,16-20,25-37,66-69H2,1-2H3,(H2,70,85)(H,72,84)(H,73,91)(H,74,86)(H,75,90)(H,76,93)(H,77,89)(H,78,92)(H,79,87)(H,80,88)","NCCCCC(C(=NC(C(=NC(C(=N)O)CCCCN)O)CS)O)N=C(C(CN=C(CSCCC1N=C(O)C(N=C(O)C(CCCCN)N=C(O)C(N=C(C(N=C(C(N(C1=O)C)Cc1ccccc1)O)Cc1ccc(cc1)O)O)CC1CNC2C1CCCC2)C(CO)C)O)N)O","BTMR1061","Hydroxylation of terminal methyl","CYP3A4",26182,"DEPREOTIDE","161982-62-3","XXXSJQLZVNKRKX-UHFFFAOYSA-N","STFWZZAIAGJEKU-UHFFFAOYSA-N","InChI=1S/C65H104N16O13S2/c1-38(35-82)55-64(93)76-49(25-29-96-37-54(84)72-34-44(69)57(86)74-47(19-9-12-27-67)58(87)79-52(36-95)62(91)73-46(56(70)85)18-8-11-26-66)65(94)81(2)53(31-39-14-4-3-5-15-39)63(92)78-50(30-40-21-23-42(83)24-22-40)60(89)77-51(32-41-33-71-45-17-7-6-16-43(41)45)61(90)75-48(59(88)80-55)20-10-13-28-68/h3-5,14-15,21-24,38,41,43-53,55,71,82-83,95H,6-13,16-20,25-37,66-69H2,1-2H3,(H2,70,85)(H,72,84)(H,73,91)(H,74,86)(H,75,90)(H,76,93)(H,77,89)(H,78,92)(H,79,87)(H,80,88)","NCCCCC(C(=NC(C(=NC(C(=N)O)CCCCN)O)CS)O)N=C(C(CN=C(CSCCC1N=C(O)C(N=C(O)C(CCCCN)N=C(O)C(N=C(C(N=C(C(N(C1=O)C)Cc1ccccc1)O)Cc1ccc(cc1)O)O)CC1CNC2C1CCCC2)C(CO)C)O)N)O","STFWZZAIAGJEKU-UHFFFAOYSA-N","InChI=1S/C65H104N16O13S2/c1-38(35-82)55-64(93)76-49(25-29-96-37-54(84)72-34-44(69)57(86)74-47(19-9-12-27-67)58(87)79-52(36-95)62(91)73-46(56(70)85)18-8-11-26-66)65(94)81(2)53(31-39-14-4-3-5-15-39)63(92)78-50(30-40-21-23-42(83)24-22-40)60(89)77-51(32-41-33-71-45-17-7-6-16-43(41)45)61(90)75-48(59(88)80-55)20-10-13-28-68/h3-5,14-15,21-24,38,41,43-53,55,71,82-83,95H,6-13,16-20,25-37,66-69H2,1-2H3,(H2,70,85)(H,72,84)(H,73,91)(H,74,86)(H,75,90)(H,76,93)(H,77,89)(H,78,92)(H,79,87)(H,80,88)","NCCCCC(C(=NC(C(=NC(C(=N)O)CCCCN)O)CS)O)N=C(C(CN=C(CSCCC1N=C(O)C(N=C(O)C(CCCCN)N=C(O)C(N=C(C(N=C(C(N(C1=O)C)Cc1ccccc1)O)Cc1ccc(cc1)O)O)CC1CNC2C1CCCC2)C(CO)C)O)N)O","C65H104N16O13S2",1.429,0,1380.741019008,1381.74829546,1403.730240088,1398.774844566,1379.733742556,1439.754871924]
["BTM225914",null,null,"STXGUSSKQUJMBG-UHFFFAOYSA-N","InChI=1S/C7H12N2O2/c10-5-7-3-1-2-6(7)4-8-9-11/h5-7H,1-4H2,(H,8,11)","O=CC1CCCC1CN=NO","BTMR0084","N-Dealkylation of nitrosodialkylamine","CYP2A6;CYP2E1",79920,"Octahydro-2-nitrosocyclopenta[c]pyrrole","54786-86-6","FSCBDDOKZIRLCN-UHFFFAOYSA-N","STXGUSSKQUJMBG-UHFFFAOYSA-N","InChI=1S/C7H12N2O2/c10-5-7-3-1-2-6(7)4-8-9-11/h5-7H,1-4H2,(H,8,11)","O=NNCC1CCCC1C=O","STXGUSSKQUJMBG-UHFFFAOYSA-N","InChI=1S/C7H12N2O2/c10-5-7-3-1-2-6(7)4-8-9-11/h5-7H,1-4H2,(H,8,11)","O=NNCC1CCCC1C=O","C7H12N2O2",1.45099999999999,0,156.089877644,157.097154096,179.079098724,174.123703202,155.082601192,215.103730559999]
["BTM226109",null,null,"SUGWMGYGSJYMFL-UHFFFAOYSA-N","InChI=1S/C14H17N3O/c1-8-5-6-9(7-12(8)17)14(18)13-10(15)3-2-4-11(13)16/h2-7,14,18H,15-17H2,1H3","Nc1cc(ccc1C)C(c1c(N)cccc1N)O","BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",139917,"2-((3-Amino-4-methylphenyl)methyl)benzene-1,3-diamine","94213-31-7","KSCQGJYKWUJKCO-UHFFFAOYSA-N","SUGWMGYGSJYMFL-UHFFFAOYSA-N","InChI=1S/C14H17N3O/c1-8-5-6-9(7-12(8)17)14(18)13-10(15)3-2-4-11(13)16/h2-7,14,18H,15-17H2,1H3","Nc1cc(ccc1C)C(c1c(N)cccc1N)O","SUGWMGYGSJYMFL-UHFFFAOYSA-N","InChI=1S/C14H17N3O/c1-8-5-6-9(7-12(8)17)14(18)13-10(15)3-2-4-11(13)16/h2-7,14,18H,15-17H2,1H3","Nc1cc(ccc1C)C(c1c(N)cccc1N)O","C14H17N3O1",1.419,0,243.137162194,244.144438646,266.126383274,261.170987752,242.129885742,302.151015109999]
["BTM226581","(5Alpha,8beta)-4,5-epoxy-8,14-dihydroxy-3-methoxy-17-methylmorphinan-6-one",null,"SVFULCKGJOWFGT-UHFFFAOYSA-N","InChI=1S/C18H21NO5/c1-19-6-5-17-14-9-3-4-11(23-2)15(14)24-16(17)10(20)8-13(21)18(17,22)12(19)7-9/h3-4,12-13,16,21-22H,5-8H2,1-2H3","COc1ccc2c3c1OC1C43CCN(C(C2)C4(O)C(CC1=O)O)C","BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4","11968;43784;116031","oxycodone hydrochloride;4,5?-epoxy-14-hydroxy-3-methoxy-17-methyl-6-oxomorphinan hydrogen terephthalate;Oxycodone","124-90-3;25333-72-6;76-42-6","BRUQQQPBMZOVGD-UHFFFAOYSA-N","SVFULCKGJOWFGT-UHFFFAOYSA-N","InChI=1S/C18H21NO5/c1-19-6-5-17-14-9-3-4-11(23-2)15(14)24-16(17)10(20)8-13(21)18(17,22)12(19)7-9/h3-4,12-13,16,21-22H,5-8H2,1-2H3","COc1ccc2c3c1OC1C43CCN(C(C2)C4(O)C(CC1=O)O)C","SVFULCKGJOWFGT-UHFFFAOYSA-N","InChI=1S/C18H21NO5/c1-19-6-5-17-14-9-3-4-11(23-2)15(14)24-16(17)10(20)8-13(21)18(17,22)12(19)7-9/h3-4,12-13,16,21-22H,5-8H2,1-2H3","COc1ccc2c3c1OC1C43CCN(C(C2)C4(O)C(CC1=O)O)C","C18H21N1O5",-0.589,0,331.141972782,332.149249234,354.131193862,349.17579834,330.13469633,390.155825697999]
["BTM226606",null,null,"SVHDJZJDSIMAJB-UHFFFAOYSA-N","InChI=1S/C10H17NO2/c12-8-6-11-7-9-13-10(11)4-2-1-3-5-10/h8H,1-7,9H2","O=CCN1CCOC21CCCCC2","BTMR0105","Oxidation of primary alcohol to aldehyde","CYP3A4",40537,"1-oxa-4-azaspiro[4.5]decan-4-ethanol","2359-11-07","DLCNHYLWGIBPPJ-UHFFFAOYSA-N","SVHDJZJDSIMAJB-UHFFFAOYSA-N","InChI=1S/C10H17NO2/c12-8-6-11-7-9-13-10(11)4-2-1-3-5-10/h8H,1-7,9H2","O=CCN1CCOC21CCCCC2","SVHDJZJDSIMAJB-UHFFFAOYSA-N","InChI=1S/C10H17NO2/c12-8-6-11-7-9-13-10(11)4-2-1-3-5-10/h8H,1-7,9H2","O=CCN1CCOC21CCCCC2","C10H17N1O2",1.418,0,183.125928794,184.133205246,206.115149874,201.159754352,182.118652342,242.139781709999]
["BTM226933",null,null,"SVYBTWFNHUEZPA-UHFFFAOYSA-N","InChI=1S/C14H16N2O3/c1-2-15-13(18)11-8-9-12(17)16(11)14(19)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,15,18)","CCN=C(C1CCC(=O)N1C(=O)c1ccccc1)O","BTMR1139;BTMR1245","N-Dealkylation of tertiary carboxamide","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4","128740;74672","(S)-1-Benzoyl-N,N-diethyl-5-oxopyrrolidine-2-carboxamide;1-benzoyl-N,N-diethyl-5-oxopyrrolidine-2-carboxamide","85760-92-5;51959-92-3","BQWDCWDJASHHKV-UHFFFAOYSA-N","SVYBTWFNHUEZPA-UHFFFAOYSA-N","InChI=1S/C14H16N2O3/c1-2-15-13(18)11-8-9-12(17)16(11)14(19)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,15,18)","CCN=C(C1CCC(=O)N1C(=O)c1ccccc1)O","SVYBTWFNHUEZPA-UHFFFAOYSA-N","InChI=1S/C14H16N2O3/c1-2-15-13(18)11-8-9-12(17)16(11)14(19)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,15,18)","CCN=C(C1CCC(=O)N1C(=O)c1ccccc1)O","C14H16N2O3",1.533,0,260.116092392,261.123368844,283.105313472,278.14991795,259.10881594,319.129945308]
["BTM227268",null,null,"SWNXXYKHBSYDMC-UHFFFAOYSA-N","InChI=1S/C10H9NO7S2/c11-7-1-2-9(19(13,14)15)6-4-10(20(16,17)18)8(12)3-5(6)7/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)","Nc1ccc(c2c1cc(O)c(c2)S(=O)(=O)O)S(=O)(=O)O","BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",126547,"1,7-Naphthalenedisulfonic acid, 4-amino-","85-74-5","JSBQMQFABBMNSV-UHFFFAOYSA-N","SWNXXYKHBSYDMC-UHFFFAOYSA-N","InChI=1S/C10H9NO7S2/c11-7-1-2-9(19(13,14)15)6-4-10(20(16,17)18)8(12)3-5(6)7/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)","Nc1ccc(c2c1cc(O)c(c2)S(=O)(=O)O)S(=O)(=O)O","SWNXXYKHBSYDMC-UHFFFAOYSA-N","InChI=1S/C10H9NO7S2/c11-7-1-2-9(19(13,14)15)6-4-10(20(16,17)18)8(12)3-5(6)7/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)","Nc1ccc(c2c1cc(O)c(c2)S(=O)(=O)O)S(=O)(=O)O","C10H9N1O7S2",0.54,0,318.982043098,319.98931955,341.971264178,337.015868656,317.974766646,377.995896014]
["BTM227604",null,null,"SXGGZTBEWZFLBZ-UHFFFAOYSA-N","InChI=1S/C12H24O8/c13-1-2-16-3-4-17-5-6-18-7-8-19-9-10-20-11-12(14)15/h13H,1-11H2,(H,14,15)","OCCOCCOCCOCCOCCOCC(=O)O","BTMR1129","O-Dealkylation of dialkylether","CYP3A4",43794,"3,6,9,12,15,18,21,24-Octaoxahexacosanoic acid, 26-(octylphenoxy)-","25338-58-3","LQGIRXNHIMWFSU-UHFFFAOYSA-N","SXGGZTBEWZFLBZ-UHFFFAOYSA-N","InChI=1S/C12H24O8/c13-1-2-16-3-4-17-5-6-18-7-8-19-9-10-20-11-12(14)15/h13H,1-11H2,(H,14,15)","OCCOCCOCCOCCOCCOCC(=O)O","SXGGZTBEWZFLBZ-UHFFFAOYSA-N","InChI=1S/C12H24O8/c13-1-2-16-3-4-17-5-6-18-7-8-19-9-10-20-11-12(14)15/h13H,1-11H2,(H,14,15)","OCCOCCOCCOCCOCCOCC(=O)O","C12H24O8",-2.067,0,296.147117728,297.15439418,319.136338808,314.180943286,295.139841276,355.160970644]
["BTM227931",null,null,"SXWCOGXMRXYYJR-UHFFFAOYSA-N","InChI=1S/C6H9Cl2N2O.Co/c7-6(8)4-9-1-2-10(6)3-5(9)11;/h4-5,11H,1-3H2;","OC1CN2CCN1[CH]C2(Cl)Cl.[Co]","BTMR1070;BTMR1071;BTMR1081","Hydroxylation of heteroalicyclic secondary carbon;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP1A2;CYP2A6;CYP2D6;CYP3A4;CYP2B6;CYP2C19",103294,"dichloro(1,4-diazabicyclo[2.2.2]octane-N1)cobalt","68239-57-6","OTUGXUVAKMWANB-UHFFFAOYSA-N","QSJJYHOYTZTVMV-UHFFFAOYSA-N","InChI=1S/C6H10Cl2N2O.Co/c7-6(8)4-9-1-2-10(6)3-5(9)11;/h5,11H,1-4H2;","OC1CN2CCN1CC2(Cl)Cl.[Co]","QSJJYHOYTZTVMV-UHFFFAOYSA-N","InChI=1S/C6H10Cl2N2O.Co/c7-6(8)4-9-1-2-10(6)3-5(9)11;/h5,11H,1-4H2;","OC1CN2CCN1CC2(Cl)Cl.[Co]","C6H10Cl2Co1N2O1",-0.0569999999999999,0,254.95021338,255.957489832,277.93943446,272.984038938,253.942936928,313.964066295999]
["BTM228261",null,null,"SYNVYYVZNGWCFS-OCEACIFDSA-N","InChI=1S/C22H24ClN5O8/c1-13(29)24-19-12-16(27(8-10-35-14(2)30)9-11-36-15(3)31)4-6-18(19)25-26-21-17(23)5-7-20(22(21)32)28(33)34/h4-7,12,32H,8-11H2,1-3H3,(H,24,29)/b26-25+","CC(=O)OCCN(c1ccc(c(c1)N=C(O)C)/N=N/c1c(Cl)ccc(c1O)N(=O)=O)CCOC(=O)C","BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP3A4",98847,"Acetamide, N-[5-[bis[2-(acetyloxy)ethyl]amino]-2-[(2-chloro-5-nitrophenyl)azo]phenyl]-","66214-53-7","FECKWPGJFHACBC-UHFFFAOYSA-N","SYNVYYVZNGWCFS-OCEACIFDSA-N","InChI=1S/C22H24ClN5O8/c1-13(29)24-19-12-16(27(8-10-35-14(2)30)9-11-36-15(3)31)4-6-18(19)25-26-21-17(23)5-7-20(22(21)32)28(33)34/h4-7,12,32H,8-11H2,1-3H3,(H,24,29)/b26-25+","CC(=O)OCCN(c1ccc(c(c1)N=C(O)C)/N=N/c1c(Cl)ccc(c1O)[N+](=O)[O-])CCOC(=O)C","SYNVYYVZNGWCFS-UHFFFAOYSA-N","InChI=1S/C22H24ClN5O8/c1-13(29)24-19-12-16(27(8-10-35-14(2)30)9-11-36-15(3)31)4-6-18(19)25-26-21-17(23)5-7-20(22(21)32)28(33)34/h4-7,12,32H,8-11H2,1-3H3,(H,24,29)","CC(=O)OCCN(c1ccc(c(c1)N=C(O)C)N=Nc1c(Cl)ccc(c1O)[N+](=O)[O-])CCOC(=O)C","C22H24Cl1N5O8",4.933,0,521.131340488,522.13861694,544.120561568,539.165166046,520.124064036,580.145193404]
["BTM228589",null,null,"SZGDPJXUJAZIGP-UHFFFAOYSA-N","InChI=1S/C9H9ClO/c1-5(2)7-3-6(10)4-8-9(7)11-8/h3-4,8-9H,1H2,2H3","ClC1=CC2OC2C(=C1)C(=C)C","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2E1;CYP3A4",105220,"3,5-Dichloro-.alpha.-methylstyrene","68575-36-0","CSXMJJOTTRDXHY-UHFFFAOYSA-N","SZGDPJXUJAZIGP-UHFFFAOYSA-N","InChI=1S/C9H9ClO/c1-5(2)7-3-6(10)4-8-9(7)11-8/h3-4,8-9H,1H2,2H3","ClC1=CC2OC2C(=C1)C(=C)C","SZGDPJXUJAZIGP-UHFFFAOYSA-N","InChI=1S/C9H9ClO/c1-5(2)7-3-6(10)4-8-9(7)11-8/h3-4,8-9H,1H2,2H3","ClC1=CC2OC2C(=C1)C(=C)C","C9H9Cl1O1",1.998,0,168.034192618,169.04146907,191.023413698,186.068018176,167.026916166,227.048045533999]
["BTM228920",null,null,"SZYTVICQLDEQHG-SAPNQHFASA-N","InChI=1S/C15H16N2O2/c16-11-6-7-12-15(19-12)13(11)14(17-8-9-18)10-4-2-1-3-5-10/h1-7,12,15,18H,8-9,16H2/b17-14+","OCC/N=C(/C1=C(N)C=CC2C1O2)\\c1ccccc1","BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",36138,"2-[[(2-amino-5-chlorophenyl)phenylmethylene]amino]ethanol","2109-45-7","DRRPSTDRWJZCBV-UHFFFAOYSA-N","OHBQBVIWUXUUCF-XPGNAQESSA-N","InChI=1S/C15H16N2O2/c16-11-6-7-12-15(19-12)13(11)14(17-8-9-18)10-4-2-1-3-5-10/h1-7,12-13,15-16,18H,8-9H2/b16-11?,17-14+","OCC/N=C(/C1C(=N)C=CC2C1O2)\\c1ccccc1","OHBQBVIWUXUUCF-UHFFFAOYSA-N","InChI=1S/C15H16N2O2/c16-11-6-7-12-15(19-12)13(11)14(17-8-9-18)10-4-2-1-3-5-10/h1-7,12-13,15-16,18H,8-9H2","OCCN=C(C1C(=N)C=CC2C1O2)c1ccccc1","C15H16N2O2",0.865,0,256.121177772,257.128454224,279.110398852,274.15500333,255.11390132,315.135030688]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP2D6;CYP3A4",47383,"2-Butanamine, N-ethyl-3-methyl-","2738-06-09","FQBQBRBAJDVVOH-UHFFFAOYSA-N",{"$nulls":6},"C7H17N1O1",0.653,0,131.131014174,132.138290626,154.120235254,149.164839732,130.123737722,190.14486709]
[{"$nulls":6},"BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP3A4",15098,"N-[N-[(phenylmethoxy)carbonyl]-L-isoleucyl]glycine","13254-04-1","RWAYODJQGJVQGX-UHFFFAOYSA-N",{"$nulls":6},"C16H22N2O6",0.906,0,338.147786444,339.155062896,361.137007524,356.181612002,337.140509992,397.16163936]
[{"$nulls":6},"BTMR0042","N-Hydroxylation of primary arylamine","CYP2B6;CYP2C9;CYP3A4",26100,"2',3'-Di-O-acetyl-5'-deoxy-5-fluorocytidine","161599-46-8","NWJBWNIUGNXJGO-UHFFFAOYSA-N",{"$nulls":6},"C13H16F1N3O7",1.061,0,345.097228082,346.104504534,368.086449162,363.13105364,344.08995163,404.111080998]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",93949,"Benzamide, 4-nitro-N-(4-nitrophenyl)-","6333-15-9","NOMOTPVSNBNBSG-UHFFFAOYSA-N",{"$nulls":6},"C13H9N3O6",1.725,0,303.049135038,304.05641149,326.038356118,321.082960596,302.041858586,362.062987954]
[{"$nulls":6},"BTMR1041","Hydroxylation of aromatic carbon para to halide group","CYP1A2;CYP2E1;CYP3A4",109321,"Diphenyl ether, monochloro monoisobutyl derivative","70624-13-4","LMZINBIBRUZJON-UHFFFAOYSA-N",{"$nulls":6},"C16H17Cl1O2",5.218,0,276.091707494,277.098983946,299.080928574,294.125533052,275.084431042,335.10556041]
[{"$nulls":6},"BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4",5618,"teludipine","108687-08-7","NQNABGBQNMYQOA-UHFFFAOYSA-N",{"$nulls":6},"C28H38N2O7",2.339,0,514.267901576,515.275178028,537.257122656,532.301727134,513.260625124,573.281754491999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",61425,"ciclazindol","37751-39-6","VKQDZNZTPGLGFD-UHFFFAOYSA-N",{"$nulls":6},"C17H15Cl1N2O2",1.918,0,314.08220545,315.089481902,337.07142653,332.116031008,313.074928998,373.096058365999]
[{"$nulls":6},"BTMR0071","Allylic hydroxylation","CYP2C19;CYP2D6;CYP3A4",48963,"(5a,6a)-7,8-didehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan","2859-16-7","HGPQAWTZLJXCTC-UHFFFAOYSA-N",{"$nulls":6},"C19H23N1O4",0.566,0,329.162708226,330.169984678,352.151929306,347.196533784,328.155431774,388.176561142]
[{"$nulls":6},"BTMR1034;BTMR1045;BTMR1046","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group",null,96274,"C.I. Pigment Red 31","6448-96-0","MQYYGYZTYUUJHU-UHFFFAOYSA-N",{"$nulls":6},"C31H23N5O7",6.05399999999999,0,577.159748126,578.167024578,600.148969206,595.193573684,576.152471674,636.173601042]
[{"$nulls":6},"BTMR1099;BTMR1100","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine","CYP1A2;CYP2D6;CYP3A4",70102,"Berbamine","478-61-5","DFOCUWZXJBAUSQ-UHFFFAOYSA-N",{"$nulls":6},"C37H40N2O7",4.041,0,624.28355164,625.290828092,647.27277272,642.317377198,623.276275188,683.297404556]
[{"$nulls":6},"BTMR1129","O-Dealkylation of dialkylether","CYP2C9;CYP3A4",133205,"Poly(oxy-1,2-ethanediyl), ?,?,?,?-[[(2-sulfophenyl)methyliumylidene]bis(4,1-phenylenenitrilodi-2,1-ethanediyl)]tetrakis[?-hydroxy-, chloride, sodium salt (1:1:1)","9079-33-8","JIOQCEKQCHDLTP-UHFFFAOYSA-N",{"$nulls":7},1.261,0,662.287316422,663.294592874,685.276537502,680.32114198,661.28003997,721.301169338]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",84927,"Bixafen","581809-46-3","LDLMOOXUCMHBMZ-UHFFFAOYSA-N",{"$nulls":6},"C18H12Cl2F3N3O2",3.652,0,429.025866674,430.033143126,452.015087754,447.059692232,428.018590222,488.03971959]
[{"$nulls":6},"BTMR1134","N-Dealkylation of urea","CYP2D6",22905,"MIDAXIFYLLINE","151159-23-8","UFOBUCDTKQDDTN-UHFFFAOYSA-N",{"$nulls":6},"C13H23N5O2",0.463999999999999,0,281.185175026,282.192451478,304.174396106,299.219000584,280.177898574,340.199027942]
[{"$nulls":6},"BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",31862,"(p-iodophenoxy)acetic acid","1878-94-0","RKORKXFKXYYHAQ-UHFFFAOYSA-N",{"$nulls":6},"C8H7I1O4",1.981,0,293.938906704,294.946183156,316.928127784,311.972732262,292.931630252,352.95275962]
[{"$nulls":6},"BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP3A4",93512,"N-[2-[[4-[(2-chloro-4-nitrophenyl)azo]-m-tolyl]ethylamino]ethyl]phthalimide","63133-94-8","IDFURFDINRJNOG-UHFFFAOYSA-N",{"$nulls":6},"C25H22Cl1N5O5",6.03,0,507.130946564,508.138223016,530.120167644,525.164772122,506.123670112,566.14479948]
[{"$nulls":6},"BTMR1077;BTMR1054","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;alpha-Hydroxylation of carbonyl group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",28953,"(2-nitro-4-trifluorobenzyl)acetic acid","1735-91-7","DUDZAZPWJFTDPV-UHFFFAOYSA-N",{"$nulls":6},"C9H6F3N1O5",1.275,0,265.019806902,266.027083354,288.009027982,283.05363246,264.01253045,324.033659818]
[{"$nulls":6},"BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",113996,"Sodium alkyl naphthalenesulfonates","7403-47-6","MRIOWYUNDFDYOT-UHFFFAOYSA-N",{"$nulls":6},"C13H12O3S1",3,0,248.050714974,249.057991426,271.039936054,266.084540532,247.043438522,307.06456789]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",117478,"5-[(9,10-dihydro-9,10-dioxo-1-anthryl)azo]-1,2-dihydro-6-hydroxy-4-methyl-2-oxonicotinonitrile","77394-54-8","PFXKOAFFJUIARS-UHFFFAOYSA-N",{"$nulls":6},"C21H12N4O5",2.37799999999999,0,400.080769524,401.088045976,423.069990604,418.114595082,399.073493072,459.094622439999]
[{"$nulls":6},"BTMR0059","S-Oxidation of diarylthioether to sulfoxide","CYP1A2;CYP2D6;CYP3A4",21111,"Fluphenazine dihydrochloride","146-56-5","PLDUPXSUYLZYBN-UHFFFAOYSA-N",{"$nulls":6},"C22H26F3N3O2S1",2.131,0,453.169782432,454.177058884,476.159003512,471.20360799,452.16250598,512.183635348]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",103236,"2-Naphthalenecarboxamide, N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[2-methoxy-5-[(phenylamino)carbonyl]phenyl]azo]-","68227-78-1","VNJAGOVQQVHDFT-UHFFFAOYSA-N",{"$nulls":6},"C32H26N4O5",5.39999999999999,0,546.190319972,547.197596424,569.179541052,564.22414553,545.18304352,605.204172888]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",24244,"bibenzonium bromide","15585-70-3","LBRNZQRZDLLIHL-UHFFFAOYSA-N",{"$nulls":6},"C19H26N1O2",1.644,1,300.196354082,301.203630534,323.185575162,318.23017964,299.18907763,359.210206998]
[{"$nulls":6},"BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP2C8;CYP2C9;CYP2C19;CYP3A4",101948,"2-Naphthalenecarboxamide, 4-[[5-(aminocarbonyl)-2-methylphenyl]azo]-3-hydroxy-N-(2-methylphenyl)-","68016-06-8","BDBJLAKMKQMELG-UHFFFAOYSA-N",{"$nulls":6},"C26H22N4O4",6.138,0,454.164105224,455.171381676,477.153326304,472.197930782,453.156828772,513.17795814]
[{"$nulls":6},"BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2B6;CYP2D6;CYP3A4",14965,"2-Butyl-4-methyl(4H)pyrrolidino[1,2d]-1,3,5-dithiazine","132344-97-9","NCUIAOPINFJUBZ-UHFFFAOYSA-N",{"$nulls":6},"C11H21N1O1S2",2.38499999999999,0,247.106455762,248.113732214,270.095676842,265.14028132,246.09917931,306.120308678]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",68404,"C.I. Solvent Red 26","4477-79-6","NRBKWAQSLYBVSG-UHFFFAOYSA-N",{"$nulls":6},"C25H22N4O2",7.55099999999999,0,410.174275984,411.181552436,433.163497064,428.208101542,409.166999532,469.1881289]
[{"$nulls":6},"BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP3A4",41664,"p-Methoxybenzyl p-anisate","24318-43-2","PUXJRQHDLYGOCY-UHFFFAOYSA-N",{"$nulls":6},"C16H16O5",3.029,0,288.099773612,289.107050064,311.088994692,306.13359917,287.09249716,347.113626528]
[{"$nulls":6},"BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2D6",71539,"2,2'-[(3-Aminopropyl)imino]diethanol","4985-85-7","FKJVYOFPTRGCSP-UHFFFAOYSA-N",{"$nulls":6},"C7H18N2O3",-2.308,0,178.131742456,179.139018908,201.120963536,196.165568014,177.124466004,237.145595372]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",95754,"C.I. Pigment Blue 56","6417-46-5","IIXWWFPZFCVALL-UHFFFAOYSA-N",{"$nulls":6},"C40H35N3O4S1",7.727,0,653.23482736,654.242103812,676.22404844,671.268652918,652.227550908,712.248680276]
[{"$nulls":6},"BTMR1070;BTMR1081","Hydroxylation of heteroalicyclic secondary carbon;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",58681,"Cyclazocine","3572-80-3","YQYVFVRQLZMJKJ-UHFFFAOYSA-N",{"$nulls":6},"C18H25N1O2",2.696,0,287.18852905,288.195805502,310.17775013,305.222354608,286.181252598,346.202381965999]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",17900,"[Name confidential or not available]","138154-39-9","CUNDRHORZHFPLY-UHFFFAOYSA-N",{"$nulls":6},"C20H22N4O3",3.65,0,366.169190604,367.176467056,389.158411684,384.203016162,365.161914152,425.183043519999]
[{"$nulls":6},"BTMR0042;BTMR1103","N-Hydroxylation of primary arylamine;N-Hydroxylation of aniline to hydroxylamine","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",59899,"3-chloro-4-fluoroaniline","367-21-5","YSEMCVGMNUUNRK-UHFFFAOYSA-N",{"$nulls":6},"C6H5Cl1F1N1O1",2.119,0,161.0043697,162.011646152,183.99359078,179.038195258,159.997093248,220.018222615999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2E1;CYP3A4",131274,"4-Ethylthiobenzophenone","89407-25-0","FJDAURKICFKKNW-UHFFFAOYSA-N",{"$nulls":6},"C15H14O1S1",2.423,0,242.076535798,243.08381225,265.065756878,260.110361356,241.069259346,301.090388713999]
[{"$nulls":6},"BTMR1190","Terminal desaturation","CYP2C9;CYP2D6;CYP3A4",137306,"2-[2,4-bis(tert-pentyl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)butyramide","93951-12-3","LFDFDMAPABBGSE-UHFFFAOYSA-N",{"$nulls":6},"C28H37Cl2N1O3",9.986,0,505.215049474,506.222325926,528.204270554,523.248875032,504.207773022,564.22890239]
[{"$nulls":6},"BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2A6;CYP2B6;CYP2C19;CYP2D6;CYP2E1",46784,"Trimethylphenol","26998-80-1","XRUGBBIQLIVCSI-UHFFFAOYSA-N",{"$nulls":6},"C9H12O2",1.468,0,152.083729624,153.091006076,175.072950704,170.117555182,151.076453172,211.097582539999]
[{"$nulls":6},"BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",32735,"5-Chloro-2-methylbenzoxazole","19219-99-9","HJCIGAUHTJBHBQ-UHFFFAOYSA-N",{"$nulls":6},"C8H6Cl1N1O2",1.65899999999999,0,183.008706152,184.015982604,205.997927232,201.04253171,182.0014297,242.022559067999]
[{"$nulls":6},"BTMR1054","alpha-Hydroxylation of carbonyl group","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",122500,"1-naphthyl acetate","830-81-9","VGKONPUVOVVNSU-UHFFFAOYSA-N",{"$nulls":6},"C12H10O3",2.036,0,202.06299418,203.070270632,225.05221526,220.096819738,201.055717728,261.076847096]
[{"$nulls":6},"BTMR0052","O-Dealkylation","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",68438,"(2-methoxy-1-naphthyl) [4-(p-methoxyphenyl)-2-pyrazolin-5-yl] ketone","4487-30-3","WTIAMADISYYKCX-UHFFFAOYSA-N",{"$nulls":6},"C21H18N2O3",4.634,0,346.131742456,347.139018908,369.120963536,364.165568014,345.124466004,405.145595371999]
[{"$nulls":6},"BTMR0110","Epoxidation of alkene","CYP3A4",89052,"6ß-fluoro-17,21-dihydroxy-16a-methylpregna-1,4,9(11)-triene-3,20-dione 17,21-di(acetate)","60864-39-3","HATLICOKSHATNX-UHFFFAOYSA-N",{"$nulls":6},"C26H31F1O9",-0.758999999999999,0,506.195210772,507.202487224,529.184431852,524.22903633,505.18793432,565.209063688]
[{"$nulls":6},"BTMR0042","N-Hydroxylation of primary arylamine","CYP1A2;CYP2E1;CYP3A4",74585,"Ethyl 5-amino-2',5'-dimethyl-4'-nitro-2'H-[1,3'-bipyrazole]-4-carboxylate","519056-62-3","UTKCWORNTOSMAQ-UHFFFAOYSA-N",{"$nulls":6},"C11H14N6O5",2.13999999999999,0,310.102567608,311.10984406,333.091788688,328.136393166,309.095291156,369.116420524]
[{"$nulls":6},"BTMR0052","O-Dealkylation","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",24288,"Ivabradine","155974-00-8","ACRHBAYQBXXRTO-UHFFFAOYSA-N",{"$nulls":6},"C26H34N2O5",2.093,0,454.246772208,455.25404866,477.235993288,472.280597766,453.239495756,513.260625124]
[{"$nulls":6},"BTMR1047;BTMR1039","Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2C19",52476,"SUFUGOLIX","308831-61-0","UCQSBGOFELXYIN-UHFFFAOYSA-N",{"$nulls":6},"C36H31F2N5O5S1",7.96599999999999,0,683.201396272,684.208672724,706.190617352,701.23522183,682.19411982,742.215249188]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",60067,"1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-","3682-32-4","GASPSNIEUBWWJU-UHFFFAOYSA-N",{"$nulls":6},"C10H7N1O6S1",1.03899999999999,0,268.999407684,270.006684136,291.988628764,287.033233242,267.992131232,328.013260599999]
[{"$nulls":6},"BTMR1077;BTMR0071","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6",8458,"AE0047","116308-55-5","IMQXOALIQRNPPZ-UHFFFAOYSA-N",{"$nulls":6},"C41H42N4O7",5.51899999999999,0,702.305349724,703.312626176,725.294570804,720.339175282,701.298073272,761.31920264]
[{"$nulls":6},"BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9;CYP3A4",30391,"10-Phenyldecanoic acid","18017-73-7","IISIYJPTBDSIFM-UHFFFAOYSA-N",{"$nulls":6},"C16H24O3",4.98399999999999,0,264.172544628,265.17982108,287.161765708,282.206370186,263.165268176,323.186397544]
[{"$nulls":6},"BTMR1190","Terminal desaturation","CYP1A2;CYP2A6;CYP3A4",19328,"3-Isobutylpyridine","14159-61-6","DEGXTCKEZCCZOP-UHFFFAOYSA-N",{"$nulls":6},"C9H11N1",1.914,0,133.089149362,134.096425814,156.078370442,151.12297492,132.08187291,192.103002278]
[{"$nulls":6},"BTMR0071;BTMR0400","Allylic hydroxylation;4-Hydroxylation of sterol","CYP2D6;CYP3A4",79616,"Conessine","546-06-5","GPLGAQQQNWMVMM-UHFFFAOYSA-N",{"$nulls":6},"C24H40N2O1",3.813,0,372.31406392,373.321340372,395.303285,390.347889478,371.306787468,431.327916836]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C19;CYP2D6;CYP2E1;CYP3A4",7297,"Isoquinoline, 3-methyl-","1125-80-0","FVVXWRGARUACNW-UHFFFAOYSA-N",{"$nulls":6},"C10H9N1O1",1.945,0,159.068413918,160.07569037,182.057634998,177.102239476,158.061137466,218.082266834]
[{"$nulls":6},"BTMR0110","Epoxidation of alkene","CYP3A4","54502;54501","Gitaloxin","3261-53-8","GZZJHPZDXZCDDA-UHFFFAOYSA-N",{"$nulls":6},"C42H64O16",2.69899999999999,0,824.419435968,825.42671242,847.408657048,842.453261526,823.412159516,883.433288883999]
[{"$nulls":6},"BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19;CYP2E1",82628,"1,3-Diphenyl-2H-cyclopenta(l)phenanthren-2-one","5660-91-3","MNSDGJFEKUKHGO-UHFFFAOYSA-N",{"$nulls":6},"C29H18O2",7.66799999999999,0,398.130679816,399.137956268,421.119900896,416.164505374,397.123403364,457.144532732]
[{"$nulls":6},"BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",13773,"Icatibant","130308-48-4","QURWXBZNHXJZBE-UHFFFAOYSA-N",{"$nulls":6},"C59H89N19O14S1",-5.178,0,1319.655709448,1320.6629859,1342.644930528,1337.689535006,1318.648432996,1378.669562364]
[{"$nulls":6},"BTMR1047;BTMR1036;BTMR1048","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of anilide;Hydroxylation of benzene on carbon para to strongly electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2C19",23559,"Acetamide, N-[5-[bis[2-(acetyloxy)ethyl]amino]-2-[(2-chloro-4-nitrophenyl)azo]phenyl]-","1533-78-4","ORDDDNUMJXPGOC-UHFFFAOYSA-N",{"$nulls":6},"C22H24Cl1N5O8",4.075,0,521.131340488,522.13861694,544.120561568,539.165166046,520.124064036,580.145193404]
[{"$nulls":6},"BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",65766,"Benz[cd]indol-2(1H)-one, 6-bromo-1-ethyl-","41503-32-6","KHABYXGVKDDLGT-UHFFFAOYSA-N",{"$nulls":6},"C13H10Br1N1O2",3.194,0,290.98949147,291.996767922,313.97871255,309.023317028,289.982215018,350.003344386]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",57112,"1'(or 2')-[1-(2-furyl)ethylidene]nicotinohydrazide","3460-67-1","AIHYHMYCEKGZOH-UHFFFAOYSA-N",{"$nulls":6},"C12H11N3O3",0.281999999999999,0,245.080041242,246.087317694,268.069262322,263.1138668,244.07276479,304.093894157999]
[{"$nulls":6},"BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",126108,"4-(Allyloxy)-3,5-dibromobenzene","84852-59-5","WPIGGJYGGJHEJB-UHFFFAOYSA-N",{"$nulls":6},"C9H8Br2O2",3.742,0,305.889105296,306.896381748,328.878326376,323.922930854,304.881828844,364.902958212]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",67308,"2,3',4'-Trichloroacetophenone","42981-08-8","BYTZWANJVUAPNO-UHFFFAOYSA-N",{"$nulls":6},"C8H5Cl3O2",1.241,0,237.93551253,238.942788982,260.92473361,255.969338088,236.928236078,296.949365446]
[{"$nulls":6},"BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2D6;CYP3A4","58633;58634;58632","Brucine","357-57-3","RRKTZKIUPZVBMF-UHFFFAOYSA-N",{"$nulls":6},"C23H26N2O5",-0.903,0,410.184171952,411.191448404,433.173393032,428.21799751,409.1768955,469.198024867999]
[{"$nulls":6},"BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP1A2;CYP2B6;CYP2C9;CYP3A4",50165,"10,11-dihydro-5-[3-(methylamino)propyl]-5H-dibenzo[a,d]cyclohepten-5-ol","2939-66-4","VGYXEZXCFKVWAP-UHFFFAOYSA-N",{"$nulls":6},"C19H23N1O2",2.501,0,297.172878986,298.180155438,320.162100066,315.206704544,296.165602534,356.186731902]
[{"$nulls":6},"BTMR1131;BTMR0052","O-Aryl dealkylation adjacent to substituted carbon;O-Dealkylation","CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2C19",145103,"3-({[2-(2,2-Difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfonyl}amino)-1H-1,2,4-triazole-5-carboxylic acid","NA","ODZRTWOFZUTVKZ-UHFFFAOYSA-N",{"$nulls":7},3.76199999999999,0,356.040224822,357.047501274,379.029445902,374.07405038,355.03294837,415.054077738]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",107552,"Sodium 2-[ethyl(3-methylphenyl)amino]ethanesulphonate","6923-65-5","SVDAGORERCSAIV-UHFFFAOYSA-N",{"$nulls":6},"C11H17N1O4S1",0.847,0,259.087828764,260.095105216,282.077049844,277.121654322,258.080552312,318.101681679999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2C9;CYP3A4",41177,"Disodium 4,4'-bis[(4-morpholino-6-o-toluidino-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate","24019-80-5","TYMDEYSBAXREMJ-UHFFFAOYSA-N",{"$nulls":6},"C42H44N12O9S2",4.928,0,924.279562568,925.28683902,947.268783648,942.313388126,923.272286116,983.293415484]
[{"$nulls":6},"BTMR1100","N-Oxidation of aliphatic tertiary amine","CYP2D6;CYP3A4",139000,"1-(dibutylamino)-3-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propane-1,3-diol","94133-69-4","WYFARUIMFVPKFV-UHFFFAOYSA-N",{"$nulls":6},"C26H30Cl2F3N1O3",7.401,0,531.15548385,532.162760302,554.14470493,549.189309408,530.148207398,590.169336766]
[{"$nulls":6},"BTMR0105","Oxidation of primary alcohol to aldehyde","CYP1A2;CYP3A4",94856,"Benzoic acid, 2-[[4-[bis(2-hydroxyethyl)amino]phenyl]azo]-","6371-55-7","KAOXHXDKFGCWPK-UHFFFAOYSA-N",{"$nulls":6},"C17H17N3O4",3.051,0,327.121906054,328.129182506,350.111127134,345.155731612,326.114629602,386.13575897]
[{"$nulls":6},"BTMR0079","Oxidation of secondary alcohol to ketone","CYP1A2;CYP2C19",135844,"4,8-diamino-9,10-dihydroanthracene-1,5,9,10-tetrol","93778-47-3","NABHKBGZIKOEJG-UHFFFAOYSA-N",{"$nulls":6},"C14H12N2O4",-0.127999999999999,0,272.079706884,273.086983336,295.068927964,290.113532442,271.072430432,331.0935598]
[{"$nulls":6},"BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP2C9;CYP2C19;CYP2D6;CYP3A4",145140,"Venlafaxine met 7 -293","NA","UPQPSZARTIXFPT-UHFFFAOYSA-N",{"$nulls":6},"C16H25N1O3",2.34499999999999,0,279.18344367,280.190720122,302.17266475,297.217269228,278.176167218,338.197296585999]
[{"$nulls":6},"BTMR0050","Aldehyde oxidation","CYP1A2;CYP3A4",123137,"5-chloro-2-(chlorophenylmethylene)valeraldehyde","83706-48-3","RJSMGWQGXCFCCP-UHFFFAOYSA-N",{"$nulls":6},"C12H12Cl2O2",3.665,0,258.021435044,259.028711496,281.010656124,276.055260602,257.014158592,317.03528796]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",51752,"2,7-Acetylaminofluorene","304-28-9","XBZBRCVCSVLJJZ-UHFFFAOYSA-N",{"$nulls":6},"C17H16N2O3",2.612,0,296.116092392,297.123368844,319.105313472,314.14991795,295.10881594,355.129945307999]
[{"$nulls":6},"BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP3A4",141897,"rodorubicin","96497-67-5","JXVAMODRWBNUSF-UHFFFAOYSA-N",{"$nulls":6},"C47H62N2O17",1.98199999999999,0,926.404848544,927.412124996,949.394069624,944.438674102,925.397572092,985.41870146]
[{"$nulls":6},"BTMR1100","N-Oxidation of aliphatic tertiary amine","CYP3A4",6839,"3-(dimethylamino)-2,2-dimethylpropyl methacrylate","1118-38-3","IHQMRUJSOWFBKS-UHFFFAOYSA-N",{"$nulls":6},"C11H21N1O3",0.994,0,215.152143542,216.159419994,238.141364622,233.1859691,214.14486709,274.165996458]
[{"$nulls":6},"BTMR1035;BTMR1047","p-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon para to electron donating group","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",120205,"Benzyl 1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylate","80139-87-3","NJDLNVYIGQXVCT-UHFFFAOYSA-N",{"$nulls":6},"C33H35F1N2O3",6.656,0,526.2631712,527.270447652,549.25239228,544.296996758,525.255894748,585.277024116]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",122667,"Pentasodium 4-amino-6-[[5-[[4-chloro-6-(2-ethoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-sulphonatophenyl]azo]-3-[(2,5-disulphonatophenyl)azo]-5-hydroxynaphthalene-2,7-disulphonate","83137-14-8","WGLSUGNUCKORNZ-UHFFFAOYSA-N",{"$nulls":6},"C29H26Cl1N9O19S5",-2.60399999999999,0,998.963701062,999.970977514,1021.952922142,1016.99752662,997.95642461,1057.97755397799]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",140788,"1-(1,3-diphenylbutyl)-3-ethylbenzene","94406-00-5","RLZRRIOPWXPUDM-UHFFFAOYSA-N",{"$nulls":6},"C24H26O1",5.857,0,330.198365452,331.205641904,353.187586532,348.23219101,329.191089,389.212218368]
[{"$nulls":6},"BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP2D6;CYP3A4",97563,"pazelliptine","65222-35-7","LPHSYQSMAGVYNT-UHFFFAOYSA-N",{"$nulls":6},"C22H43N5O1",1.253,0,393.346761046,394.354037498,416.335982126,411.380586604,392.339484594,452.360613961999]
[{"$nulls":6},"BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",47489,"[Name confidential or not available]","27460-02-2","DLZXXNAEQGRWPX-UHFFFAOYSA-N",{"$nulls":6},"C24H35O5P1",7.17199999999999,0,434.22221071,435.229487162,457.21143179,452.256036268,433.214934258,493.236063626]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",89759,"tiopinac","61220-69-7","KLIVRBFRQSOGQI-UHFFFAOYSA-N",{"$nulls":6},"C16H12O4S1",2.762,0,300.045629594,301.052906046,323.034850674,318.079455152,299.038353142,359.059482509999]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",125148,"trans-4-butyl-4'-(4-pentylcyclohexyl)-1,1'-biphenyl","84540-36-3","JYNBIXBHAKVVBW-UHFFFAOYSA-N",{"$nulls":6},"C27H38O1",11.151,0,378.292265836,379.299542288,401.281486916,396.326091394,377.284989384,437.306118752]
[{"$nulls":6},"BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2A6;CYP2E1",2529,"Phenol, 4-[(4-aminophenyl)azo]-","103-18-4","VHZWVCKGJKWTFE-UHFFFAOYSA-N",{"$nulls":6},"C12H11N3O2",1.921,0,229.085126622,230.092403074,252.074347702,247.11895218,228.07785017,288.098979538]
[{"$nulls":6},"BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",34146,"Benzo(k l)xanthene","200-23-7","QKOSFCWXOIAFTO-UHFFFAOYSA-N",{"$nulls":6},"C16H8O2",4.146,0,232.052429496,233.059705948,255.041650576,250.086255054,231.045153044,291.066282411999]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",84320,"Adamsite","578-94-9","PBNSPNYJYOYWTA-UHFFFAOYSA-N",{"$nulls":6},"C12H9As1Cl1N1O1",3.637,0,292.958863128,293.96613958,315.948084208,310.992688686,291.951586676,351.972716044]
[{"$nulls":6},"BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C9;CYP3A4","102546;102545","(Z)-3-hexenyl cinnamate","68133-75-5","FKWGVMQNGUQXDN-UHFFFAOYSA-N",{"$nulls":6},"C15H18O3",3.796,0,246.125594436,247.132870888,269.114815516,264.159419994,245.118317984,305.139447352]
[{"$nulls":6},"BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19;CYP2E1",47581,"Tris[[1,1'-biphenyl]-2-oxy]phosphine","2752-19-4","DAZUWKNHFLGZSN-UHFFFAOYSA-N",{"$nulls":6},"C36H27O4P1",10.8739999999999,0,554.164695834,555.171972286,577.153916914,572.198521392,553.157419382,613.178548749999]
[{"$nulls":6},"BTMR1075;BTMR0053","Hydroxylation of penultimate aliphatic tertiary carbon;Hydroxylation of alkyl methine","CYP3A4",130935,"Bafilomycin B1","88899-56-3","YIMVITPPKCFILI-UHFFFAOYSA-N",{"$nulls":6},"C44H65N1O14",3.169,0,831.44050577,832.447782222,854.42972685,849.474331328,830.433229318,890.454358686]
[{"$nulls":6},"BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2C19","34758;34759","delta-Elemene","20307-84-0","MXDMETWAEGIFOE-UHFFFAOYSA-N",{"$nulls":6},"C15H24O1",3.41899999999999,0,220.182715388,221.18999184,243.171936468,238.216540946,219.175438936,279.196568304]
[{"$nulls":6},"BTMR1079","Hydroxylation of carbon adjacent to halogen","CYP2E1",58124,{"$nulls":10},2.44599999999999,0,259.871274962,260.878551414,282.860496042,277.90510052,258.86399851,318.885127877999]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",49934,"1-[(4-ethoxyphenyl)amino]-4-[(3,3,5-trimethylcyclohexyl)amino]anthraquinone","29205-96-7","MJBSYEWZIOCLRR-UHFFFAOYSA-N",{"$nulls":6},"C31H34N2O4",7.34799999999999,0,498.251857588,499.25913404,521.241078668,516.285683146,497.244581136,557.265710503999]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP3A4",77844,"Rociverine","53716-44-2","XPYLKZZOBVLVHB-UHFFFAOYSA-N",{"$nulls":6},"C20H37N1O4",3.59699999999999,0,355.272258674,356.279535126,378.261479754,373.306084232,354.264982222,414.286111589999]
[{"$nulls":6},"BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",52300,"4-(1,1-Dimethylheptyl)phenol","30784-30-6","IJWXCYSPVNCDMA-UHFFFAOYSA-N",{"$nulls":6},"C15H24O2",4.404,0,236.177630008,237.18490646,259.166851088,254.211455566,235.170353556,295.191482923999]
[{"$nulls":6},"BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",82002,{"$nulls":9},"C8H10O5",0.0189999999999998,0,186.05282342,187.060099872,209.0420445,204.086648978,185.045546968,245.066676336]
[{"$nulls":6},"BTMR1100","N-Oxidation of aliphatic tertiary amine","CYP1A2;CYP2D6;CYP3A4",69668,"closiramine","47135-88-6","BYUAWKXUYPHXSR-UHFFFAOYSA-N",{"$nulls":6},"C18H21Cl1N2O1",2.627,0,316.134241022,317.141517474,339.123462102,334.16806658,315.12696457,375.148093938]
[{"$nulls":6},"BTMR1037","O-Hydroxylation of phenol","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",48620,"C.I. Disperse Yellow 3","2832-40-8","PXOZAFXVEWKXED-UHFFFAOYSA-N",{"$nulls":6},"C15H15N3O3",3.482,0,285.11134137,286.118617822,308.10056245,303.145166928,284.104064918,344.125194285999]
[{"$nulls":6},"BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4",111875,"Trisodium 5,5'-[(2-sulphonato-1,4-phenylene)bis(azo)]bis(salicylate)","72230-95-6","RYKGODPBUWSNMY-UHFFFAOYSA-N",{"$nulls":6},"C20H14N4O10S1",0.967,0,502.043063418,503.05033987,525.032284498,520.076888976,501.035786966,561.056916334]
[{"$nulls":6},"BTMR1040;BTMR1039","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",5830,"2-Bromo-3,7,8-trichlorodibenzo-p-dioxin","109333-33-7","MEDUBLZGNFZMKG-UHFFFAOYSA-N",{"$nulls":6},"C12H4Br1Cl3O3",4.952,0,379.840940018,380.84821647,402.830161098,397.874765576,378.833663566,438.854792934]
[{"$nulls":6},"BTMR1045;BTMR1046;BTMR1047","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group;Hydroxylation of benzene on carbon para to electron donating group","CYP2C9;CYP3A4",99303,"Tetrasodium 3,3'-(carbonyldiimino)bis[6-[[1-hydroxy-6-(phenylamino)-3-sulphonato-2-naphthyl]azo]benzoate]","6661-29-6","UCZFBYFJDCFRHN-UHFFFAOYSA-N",{"$nulls":6},"C47H34N8O14S2",7.867,0,998.163589308,999.17086576,1021.152810388,1016.197414866,997.156312856,1057.177442224]
[{"$nulls":6},"BTMR1139;BTMR1245","N-Dealkylation of tertiary carboxamide","CYP3A4",123219,"1-methyl-5-oxopyrrolidine-2-acetohydrazide","83732-73-4","CGUACKQQJOZZGP-UHFFFAOYSA-N",{"$nulls":6},"C6H11N3O2",0.762,0,157.085126622,158.092403074,180.074347702,175.11895218,156.07785017,216.098979537999]
[{"$nulls":6},"BTMR1045;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2B6",29144,"Oxpoconazole fumerate","174212-12-5","FJBGIXKIXPUXBY-UHFFFAOYSA-N",{"$nulls":6},"C19H24Cl1N3O3",2.983,0,377.150619368,378.15789582,400.139840448,395.184444926,376.143342916,436.164472283999]
[{"$nulls":6},"BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2D6;CYP3A4",23862,"N-isobutylcyclohexylamine","15443-52-4","ARHUUPGCYHESJV-UHFFFAOYSA-N",{"$nulls":6},"C10H21N1O1",1.48899999999999,0,171.162314302,172.169590754,194.151535382,189.19613986,170.15503785,230.176167218]
[{"$nulls":6},"BTMR1144","N-Dealkylation of alicyclic tertiary amine","CYP2D6;CYP3A4",83079,"Tetrahydro-5-(2-hydroxyethyl)-1,3-bis(hydroxymethyl)-1,3,5-triazine-2(1H)-thione","56975-07-6","ZGUKXHGPXOTTSU-UHFFFAOYSA-N",{"$nulls":6},"C5H11N3O2S1",0.882999999999999,0,177.057197352,178.064473804,200.046418432,195.09102291,176.0499209,236.071050267999]
[{"$nulls":6},"BTMR0079","Oxidation of secondary alcohol to ketone","CYP2C9",49219,"Rosuvastatin","287714-41-4","ZVPAUNJUMAQCNK-UHFFFAOYSA-N",{"$nulls":6},"C22H28F1N3O6S1",1.86999999999999,0,481.168284576,482.175561028,504.157505656,499.202110134,480.161008124,540.182137492]
[{"$nulls":6},"BTMR1190","Terminal desaturation","CYP3A4","68679;42921","Enniatin A1;Enniatin A","4530-21-6;2503-13-1","OWUREPXBPJFMOK-UHFFFAOYSA-N",{"$nulls":6},"C35H59N3O9",4.425,0,665.425130498,666.43240695,688.414351578,683.458956056,664.417854046,724.438983414]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C19;CYP3A4",27693,"[Name confidential or not available]","1679-76-1","AGJBLWCLQCKRJP-UHFFFAOYSA-N",{"$nulls":6},"C20H31N1O3",3.408,0,333.230393862,334.237670314,356.219614942,351.26421942,332.22311741,392.244246778]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",25661,"2-Naphthalenecarboxylic acid, 4-[(5-chloro-4-methyl-2-sulfophenyl)azo]-3-hydroxy-","16013-44-8","PPYTZFDWSWXQQP-UHFFFAOYSA-N",{"$nulls":6},"C18H13Cl1N2O7S1",2.75799999999999,0,436.013199216,437.020475668,459.002420296,454.047024774,435.005922764,495.027052132]
[{"$nulls":6},"BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP3A4",113840,"[Name confidential or not available]","7391-62-0","PAAOBODHLHVLMN-UHFFFAOYSA-N",{"$nulls":6},"C10H16N2O4",-1.087,0,228.111007012,229.118283464,251.100228092,246.14483257,227.10373056,287.124859928]
[{"$nulls":6},"BTMR1099;BTMR1100","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine","CYP1A2;CYP2C19;CYP2D6;CYP3A4",24293,"DROXYPROPINE","15599-26-5","FVYYUBRKVVOOAV-UHFFFAOYSA-N",{"$nulls":6},"C18H27N1O4",0.448999999999999,0,321.194008354,322.201284806,344.183229434,339.227833912,320.186731902,380.20786127]
[{"$nulls":6},"BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2B6;CYP2C19;CYP2D6",68686,"1-[2-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]ethylamino]ethyl]-1,1-dimethylhydrazinium chloride","4531-45-7","KNZLNWGTCUAMND-UHFFFAOYSA-N",{"$nulls":6},"C18H24Cl1N6O3",3.363,1,407.159841398,408.16711785,430.149062478,425.193666956,406.152564946,466.173694314]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4","102683;102684","Propyl p-methoxycinnamate","68141-12-8","WZXKPNYMUZGZIA-UHFFFAOYSA-N",{"$nulls":6},"C13H16O4",1.199,0,236.104858992,237.112135444,259.094080072,254.13868455,235.09758254,295.118711907999]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",127477,"N-(2,6-Diisopropylphenyl)-6-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-1H-benzo[de]isoquinolin-1,3(2H)-dione","852282-89-4","HLYXVMWDKPFROM-UHFFFAOYSA-N",{"$nulls":6},"C38H43N1O4",9.928,0,577.319208866,578.326485318,600.308429946,595.353034424,576.311932414,636.333061782]
[{"$nulls":6},"BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP3A4",52319,"[Name confidential or not available]","3080-30-6","GCZABPLTDYVJMP-UHFFFAOYSA-N",{"$nulls":6},"C28H24O10",4.964,0,520.136946968,521.14422342,543.126168048,538.170772526,519.129670516,579.150799884]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",45941,"PARAXAZONE","26513-79-1","ZHDATZMWGSUDMP-UHFFFAOYSA-N",{"$nulls":6},"C10H10N2O4",0.177,0,222.06405682,223.071333272,245.0532779,240.097882378,221.056780368,281.077909736]
[{"$nulls":6},"BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2B6;CYP2C9;CYP2C19;CYP3A4",49452,"4-[[3-chloro-4-[(p-hydroxyphenyl)azo]phenyl]azo]-m-cresol","28901-00-0","IAANUTIUWUMPJH-UHFFFAOYSA-N",{"$nulls":6},"C19H15Cl1N4O3",3.475,0,382.08326809,383.090544542,405.07248917,400.117093648,381.075991638,441.097121006]
[{"$nulls":6},"BTMR1070;BTMR1081","Hydroxylation of heteroalicyclic secondary carbon;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",74216,"Tipepidine","5169-78-8","JWIXXNLOKOAAQT-UHFFFAOYSA-N",{"$nulls":6},"C15H17N1O1S2",1.651,0,291.075155634,292.082432086,314.064376714,309.108981192,290.067879182,350.08900855]
[{"$nulls":6},"BTMR1045;BTMR1041","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon para to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2E1",60529,"3-iodobenzylamine hydrochloride","3718-88-5","LQLOGZQVKUNBRX-UHFFFAOYSA-N",{"$nulls":6},"C7H8I1N1O1",2.235,0,248.965061886,249.972338338,271.954282966,266.998887444,247.957785434,307.978914801999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",58198,"2-[[4-[3-(4,5-dichloro-2-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]phenyl]sulphonyl]ethyl acetate","35441-14-6","BPENLBNVXIQZEC-UHFFFAOYSA-N",{"$nulls":7},1.682,0,436.085970232,437.093246684,459.075191312,454.11979579,435.07869378,495.099823148]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",43768,"(4-((4-(Bis((3-sulphophenyl)methyl)amino)phenyl)(4-(dimethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)dimethylammonium","25329-62-8","MIWKDBWYZVQNSK-UHFFFAOYSA-N",{"$nulls":6},"C37H39N3O7S2",5.12599999999999,0,701.222942078,702.23021853,724.212163158,719.256767636,700.215665626,760.236794994]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",89392,"Benzoic acid, 4-[[2-(acetylamino)-4-[bis(3-methoxy-3-oxopropyl)amino]phenyl]azo]-, methyl ester","61038-97-9","HMRLZWZWXRVZDE-UHFFFAOYSA-N",{"$nulls":6},"C24H28N4O8",3.586,0,500.190713896,501.197990348,523.179934976,518.224539454,499.183437444,559.204566811999]
[{"$nulls":6},"BTMR0402;BTMR0071;BTMR1057","6-Hydroxylation of sterol;Allylic hydroxylation;Hydroxylation of carbon gamma to conjugated carbonyl","CYP3A4",116013,"9-a-fluoro-11-ß,21-dihydroxy-16-a,17-a-isopropylidenedioxypregna-1,4-diene-3,20-dione","76-25-5","YNDXUCZADRHECN-UHFFFAOYSA-N",{"$nulls":6},"C24H31F1O7",0.249,0,450.205381532,451.212657984,473.194602612,468.23920709,449.19810508,509.219234447999]
[{"$nulls":6},"BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP3A4",70672,"Ochratoxin C","4865-85-4","BPZZWRPHVVDAPT-UHFFFAOYSA-N",{"$nulls":6},"C22H22Cl1N1O7",4.185,0,447.108479764,448.115756216,470.097700844,465.142305322,446.101203312,506.12233268]
[{"$nulls":6},"BTMR1100","N-Oxidation of aliphatic tertiary amine","CYP1A2;CYP2D6;CYP3A4",127224,"N-[2-(diethylamino)ethyl]-2-methoxy-4-nitrobenzamide monohydrochloride","85169-04-6","WTFSSDYAZCHKSU-UHFFFAOYSA-N",{"$nulls":6},"C14H21N3O5",1.295,0,311.148120802,312.155397254,334.137341882,329.18194636,310.14084435,370.161973717999]
[{"$nulls":6},"BTMR0071;BTMR0403","Allylic hydroxylation;6-Hydroxylation of sterol","CYP1A2;CYP2C19;CYP3A4;CYP2C8;CYP2C9","82616;82615","16ALPHA-HYDROXYESTRONE","566-76-7","WPOCIZJTELRQMF-UHFFFAOYSA-N",{"$nulls":6},"C18H22O4",1.893,0,302.151809184,303.159085636,325.141030264,320.185634742,301.144532732,361.1656621]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2C9;CYP2C19;CYP3A4",81823,"Sufentanil","56030-54-7","GGCSSNBKKAUURC-UHFFFAOYSA-N",{"$nulls":6},"C22H30N2O3S1",1.449,0,402.19771357,403.204990022,425.18693465,420.231539128,401.190437118,461.211566485999]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP3A4",73294,"9,10-secoergosta-5(Z),7(E),10(19)-trien-3ß-ol","511-28-4","DIPPFEXMRDPFBK-UHFFFAOYSA-N",{"$nulls":6},"C28H46O2",8.428,0,414.349780712,415.357057164,437.339001792,432.38360627,413.34250426,473.363633628]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2C9;CYP2C19;CYP3A4",36463,"4-(Naphthalen-2-yl)-1,3-thiazol-2-amine","21331-43-1","GWDNDNTTXIIXRS-UHFFFAOYSA-N",{"$nulls":6},"C13H10N2O1S1",4.057,0,242.05138369,243.058660142,265.04060477,260.085209248,241.044107238,301.065236606]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2E1;CYP3A4","47251;47250","(1S)-1-(4-Methylphenyl)ethan-1-amine","27298-98-2","UZDDXUMOXKDXNE-UHFFFAOYSA-N",{"$nulls":6},"C9H13N1O1",-0.197999999999999,0,151.099714046,152.106990498,174.088935126,169.133539604,150.092437594,210.113566962]
[{"$nulls":6},"BTMR1190","Terminal desaturation","CYP2C9;CYP3A4",42098,"Nonyl hydrogen phthalate","24539-59-1","LNKHFECVVLVFFE-UHFFFAOYSA-N",{"$nulls":6},"C17H22O4",5.40199999999999,0,290.151809184,291.159085636,313.141030264,308.185634742,289.144532732,349.165662099999]
[{"$nulls":6},"BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP2D6;CYP3A4",74194,"2,4,6-tris[[bis(2-hydroxypropyl)amino]methyl]phenol","51658-23-2","BWRQCLMICTXBSB-UHFFFAOYSA-N",{"$nulls":6},"C24H45N3O6",-0.186,0,471.33083619,472.338112642,494.32005727,489.364661748,470.323559738,530.344689106]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",131367,"Toremifene","89778-26-7","XFCLJVABOIYOMF-UHFFFAOYSA-N",{"$nulls":6},"C26H28Cl1N1O2",4.909,0,421.180856856,422.188133308,444.170077936,439.214682414,420.173580404,480.194709772]
[{"$nulls":6},"BTMR0079","Oxidation of secondary alcohol to ketone","CYP2C19",130681,"transcainide","88296-62-2","MFKCGXDCHAFQQZ-UHFFFAOYSA-N",{"$nulls":6},"C22H33N3O2",2.14799999999999,0,371.257277326,372.264553778,394.246498406,389.291102884,370.250000874,430.271130242]
[{"$nulls":6},"BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP2A6;CYP2D6;CYP3A4",60478,"fotrin","37132-72-2","SCGZIPCHOAVGCL-UHFFFAOYSA-N",{"$nulls":6},"C14H28N9O2P3",-1.415,0,447.157880696,448.165157148,470.147101776,465.191706254,446.150604244,506.171733612]
[{"$nulls":6},"BTMR1041","Hydroxylation of aromatic carbon para to halide group","CYP1A2;CYP3A4",106206,"N-[2-[(2-Bromo-4,6-dinitrophenyl)azo]-5-[(2-cyanoethyl)-2-propenylamino]-4-methoxyphenyl]acetamide","68877-63-4","WUAQCCUTLFMZFP-UHFFFAOYSA-N",{"$nulls":6},"C21H20Br1N7O7",5.978,0,561.06075895,562.068035402,584.04998003,579.094584508,560.053482498,620.074611865999]
[{"$nulls":6},"BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",25045,"9H-Thioxanthen-9-one, 2-methyl-","15774-82-0","MYISVPVWAQRUTL-UHFFFAOYSA-N",{"$nulls":6},"C14H10O2S1",3.221,0,242.04015029,243.047426742,265.02937137,260.073975848,241.032873838,301.054003205999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",118413,"Benzyldiethyl-2-[p-(1,1,3,3-tetramethylbutyl)phenoxy]ethylammonium chloride","78-05-7","BSFQRHLBLCUWLG-UHFFFAOYSA-N",{"$nulls":6},"C27H42N1O2",6.286,1,412.321554594,413.328831046,435.310775674,430.355380152,411.314278142,471.33540751]
[{"$nulls":6},"BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4","6298;6297","Prednisolone 21-trimethylacetate","1107-99-9","PHEOVVDXTQVHAZ-UHFFFAOYSA-N",{"$nulls":6},"C26H36O7",0.735999999999999,0,460.246103492,461.253379944,483.235324572,478.27992905,459.23882704,519.259956408]
[{"$nulls":6},"BTMR1030;BTMR1039","Aromatic hydroxylation of fused benzene ring;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",97510,"3-fluorophthalic anhydride","652-39-1","WWJAZKZLSDRAIV-UHFFFAOYSA-N",{"$nulls":6},"C8H3F1O4",1.278,0,182.001536776,183.008813228,204.990757856,200.035362334,180.994260324,241.015389691999]
[{"$nulls":6},"BTMR1037","O-Hydroxylation of phenol","CYP3A4",110593,"N-(N-(N-(O4-Benzyl-N-(N2-(5-oxo-L-prolyl)-L-glutaminyl)-L-alpha-aspartyl)-L-tyrosyl)-L-threonyl)-2'-((benzyloxy)carbonyl)glycinohydrazide","71488-66-9","WXKMTJYHODAHAR-UHFFFAOYSA-N",{"$nulls":6},"C44H53N9O15",2.36099999999999,0,947.366112086,948.373388538,970.355333166,965.399937644,946.358835634,1006.379965002]
[{"$nulls":6},"BTMR0052;BTMR1132;BTMR1131","O-Dealkylation;O-Aryl dealkylation not adjacent to substituted carbon;O-Aryl dealkylation adjacent to substituted carbon","CYP2C9;CYP2C19;CYP2D6;CYP3A4",108963,"BM 12434","70260-53-6","ARFNSMYWLYZEPU-UHFFFAOYSA-N",{"$nulls":6},"C17H30N2O3",0.462999999999999,0,310.22564284,311.232919292,333.21486392,328.259468398,309.218366388,369.239495755999]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",74652,"Benzoic acid, 2-amino-5-[(4-aminophenyl)methyl]-, methyl ester","51947-52-5","QEJNFWVQDMOATI-UHFFFAOYSA-N",{"$nulls":6},"C15H16N2O3",2.102,0,272.116092392,273.123368844,295.105313472,290.14991795,271.10881594,331.129945308]
[{"$nulls":6},"BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",145257,"Amisulpride-met 19 -401","NA","WSEGOVFYVLYWTA-UHFFFAOYSA-N",{"$nulls":6},"C17H27N3O7S1",2.10499999999999,0,417.156970964,418.164247416,440.146192044,435.190796522,416.149694512,476.170823879999]
[{"$nulls":6},"BTMR1099;BTMR1100","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine","CYP2D6;CYP3A4",70045,"Isochondrodendrine","477-62-3","XIOGHHPVBVXQIV-UHFFFAOYSA-N",{"$nulls":6},"C36H38N2O7",3.72,0,610.267901576,611.275178028,633.257122656,628.301727134,609.260625124,669.281754491999]
[{"$nulls":6},"BTMR1032","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C9;CYP2C19;CYP3A4",13078,"Saccharin, sodium deriv.","128-44-9","CVHZOJJKTDOEJC-UHFFFAOYSA-N",{"$nulls":6},"C7H5N1O4S1",0.63,0,198.99392838,200.001204832,221.98314946,217.027753938,197.986651928,258.007781295999]
[{"$nulls":6},"BTMR0071","Allylic hydroxylation","CYP2D6;CYP3A4",102037,"1-ethyl-2-(8-heptadecyl)-4,5-dihydro-3-(2-hydroxyethyl)-1H-imidazolium ethyl sulphate","68039-12-3","CUWNKGLSFDDZTO-UHFFFAOYSA-N",{"$nulls":6},"C24H48N2O2",6.57499999999999,0,396.371578796,397.378855248,419.360799876,414.405404354,395.364302344,455.385431712]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",138212,"Ethyl 2-(diethylamino)benzoate","94023-76-4","WKRKXDRSJVDMGO-UHFFFAOYSA-N",{"$nulls":6},"C13H19N1O3",2.304,0,237.136493478,238.14376993,260.125714558,255.170319036,236.129217026,296.150346394]
[{"$nulls":6},"BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",114007,"a-[2-(dimethylamino)-1-methylethyl]benzhydryl alcohol hydrochloride","7405-15-4","IFCVOBDIZQICIA-UHFFFAOYSA-N",{"$nulls":6},"C17H21N1O1",3.146,0,255.162314302,256.169590754,278.151535382,273.19613986,254.15503785,314.176167217999]
[{"$nulls":6},"BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2D6;CYP3A4",109261,"N2,4-Dimethylpyridine-2,5-diamine","70564-06-6","HCCSLHHXPBFHAG-UHFFFAOYSA-N",{"$nulls":6},"C7H11N3O1",0.632,0,153.090212002,154.097488454,176.079433082,171.12403756,152.08293555,212.104064917999]
[{"$nulls":6},"BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",90463,null,"6161-67-7","BTRPJOHXPQOVLS-UHFFFAOYSA-N",{"$nulls":6},"C9H12O2",1.706,0,152.083729624,153.091006076,175.072950704,170.117555182,151.076453172,211.097582539999]
[{"$nulls":6},"BTMR1077;BTMR0071","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Allylic hydroxylation","CYP2C9;CYP2D6;CYP3A4;CYP2C19",20566,"Tirofiban","144494-65-5","COKMIXFXJJXBQG-UHFFFAOYSA-N",{"$nulls":6},"C22H36N2O6S1",2.844,0,456.229407622,457.236684074,479.218628702,474.26323318,455.22213117,515.243260538]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9;CYP2C19;CYP3A4",85022,{"$nulls":10},8.283,0,583.99163804,584.998914492,606.98085912,602.025463598,582.984361588,643.005490955999]
[{"$nulls":6},"BTMR1188","Ring opening of N-substituted piperidine","CYP3A4",122717,"4-(4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)-1-butynyl)-?,?-dimethylbenzeneacetic acid","832088-68-3","LNQJRLLXDQRHIW-UHFFFAOYSA-N",{"$nulls":7},5.5,0,513.25152323,514.258799682,536.24074431,531.285348788,512.244246778,572.265376146]
[{"$nulls":6},"BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19","43826;43825","N,N'-bis(3-phenylallylidene)propane-1,3-diamine","25351-57-9","HDFJFEQZDSFGBX-UHFFFAOYSA-N",{"$nulls":6},"C21H22N2O1",4.138,0,318.173213344,319.180489796,341.162434424,336.207038902,317.165936892,377.187066259999]
[{"$nulls":6},"BTMR1171","Reduction of ketone to alcohol","CYP2C9",44177,"1-acetyl-4-(4-fluorobenzoyl)piperidine","25519-77-1","JCGSSOIJYPBNJE-UHFFFAOYSA-N",{"$nulls":7},1.855,0,251.132157026,252.139433478,274.121378106,269.165982584,250.124880574,310.146009942]
[{"$nulls":6},"BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",1632,"N-Propionylprocainamide","101427-17-2","CTHPVGZIOICAFO-UHFFFAOYSA-N",{"$nulls":6},"C14H21N3O2",0.971,0,263.163376942,264.170653394,286.152598022,281.1972025,262.15610049,322.177229858]
[{"$nulls":6},"BTMR0042;BTMR1103","N-Hydroxylation of primary arylamine;N-Hydroxylation of aniline to hydroxylamine","CYP1A2;CYP2C19;CYP2E1",48687,"4-Amino-m-cresol","2835-99-6","QGNGOGOOPUYKMC-UHFFFAOYSA-N",{"$nulls":6},"C7H9N1O2",1.156,0,139.063328538,140.07060499,162.052549618,157.097154096,138.056052086,198.077181453999]
[{"$nulls":6},"BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4","18746;18745","Desoxycortone 21-(3-phenylpropionate)","14007-50-2","WPQKMAWYKDSBAX-UHFFFAOYSA-N",{"$nulls":6},"C30H38O5",4.462,0,478.271924316,479.279200768,501.261145396,496.305749874,477.264647864,537.285777232]
[{"$nulls":6},"BTMR1131;BTMR0052","O-Aryl dealkylation adjacent to substituted carbon;O-Dealkylation","CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2C19",38823,"Pseudovardenafil","224788-34-5","QAYHPAMSDMZXJB-UHFFFAOYSA-N",{"$nulls":6},"C20H31N5O4S1",1.947,0,437.209675252,438.216951704,460.198896332,455.24350081,436.2023988,496.223528168]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",36343,"Padimate","21245-01-2","OFSAUHSCHWRZKM-UHFFFAOYSA-N",{"$nulls":6},"C14H21N1O3",2.47099999999999,0,251.152143542,252.159419994,274.141364622,269.1859691,250.14486709,310.165996458]
[{"$nulls":6},"BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP2B6;CYP2C8;CYP2C9;CYP3A4",72292,"tocofibrate","50465-39-9","VPRFDABTJNLKKR-UHFFFAOYSA-N",{"$nulls":6},"C39H59Cl1O5",13.242,0,642.405102698,643.41237915,665.394323778,660.438928256,641.397826246,701.418955614]
[{"$nulls":6},"BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2C19;CYP2D6",21111,"Fluphenazine dihydrochloride","146-56-5","PLDUPXSUYLZYBN-UHFFFAOYSA-N",{"$nulls":6},"C22H26F3N3O2S1",3.625,0,453.169782432,454.177058884,476.159003512,471.20360799,452.16250598,512.183635348]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C19;CYP3A4",93614,"1-(2-Naphthyl)propan-1-one","6315-96-4","QLYPHTMKMPIJNG-UHFFFAOYSA-N",{"$nulls":6},"C13H12O2",3.012,0,200.083729624,201.091006076,223.072950704,218.117555182,199.076453172,259.097582539999]
[{"$nulls":6},"BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2D6;CYP3A4",39120,"1,1'-(hexadecylimino)dipropan-2-ol","2269-21-8","MNDXNPPBHMRCOA-UHFFFAOYSA-N",{"$nulls":6},"C22H47N1O3",5.86899999999999,0,373.355594374,374.362870826,396.344815454,391.389419932,372.348317922,432.36944729]
[{"$nulls":6},"BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",80512,"DIFLUANAZINE","5522-39-4","ITBCJAOQRBZXQE-UHFFFAOYSA-N",{"$nulls":6},"C28H33F2N3O1",4.86899999999999,0,465.259169106,466.266445558,488.248390186,483.292994664,464.251892654,524.273022022]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19",109890,"(S)-6-methoxy-a-methylnaphthalene-2-acetic acid, compound with piperazine (2:1)","70981-66-7","ICRSDYDMKBXRSR-UHFFFAOYSA-N",{"$nulls":6},"C14H14O4",2.438,0,246.089208928,247.09648538,269.078430008,264.123034486,245.081932476,305.103061843999]
[{"$nulls":6},"BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",121814,"4-succinyl-2,2,6,6-tetramethylpiperidine-N-oxide","82048-29-1","NNLLHZJJNBWZHS-UHFFFAOYSA-N",{"$nulls":6},"C13H24N2O5",0.122999999999999,0,288.168521888,289.17579834,311.157742968,306.202347446,287.161245436,347.182374804]
[{"$nulls":6},"BTMR1040;BTMR1039","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",142684,"7-Bromo-2,3-dichlorodibenzo-p-dioxin","97741-74-7","ROEOJLBNCCSIEG-UHFFFAOYSA-N",{"$nulls":6},"C12H5Br1Cl2O3",4.32999999999999,0,345.87991234,346.887188792,368.86913342,363.913737898,344.872635888,404.893765256]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",100817,"6H-Dibenzo[b,d]pyran-4-carboxylic acid, 1-methyl-6-oxo-, methyl ester","67801-58-5","KMKSTIMFSHHDHY-UHFFFAOYSA-N",{"$nulls":6},"C16H12O5",3.883,0,284.068473484,285.075749936,307.057694564,302.102299042,283.061197032,343.0823264]
[{"$nulls":6},"BTMR1072","Hydroxylation of antepenultimate aliphatic secondary carbon","CYP1A2",105798,"BUTERIZINE","68741-18-4","WLYWZMQECNKDLI-UHFFFAOYSA-N",{"$nulls":6},"C31H38N4O1",4.898,0,482.304561876,483.311838328,505.293782956,500.338387434,481.297285424,541.318414792]
[{"$nulls":6},"BTMR1076;BTMR1077;BTMR1074","Hydroxylation of penultimate aliphatic carbon adjacent to aromatic carbon;Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Hydroxylation of penultimate aliphatic secondary carbon","CYP2C8;CYP2C9;CYP3A4",122563,"Trisodium 5,8-bis[(2,6-diethyl-4-methyl-3-sulphonatophenyl)amino]-9,10-dihydro-1,4-dihydroxy-9,10-dioxoanthracene-2-sulphonate","83027-38-7","JVTMKYBUHLRJNC-UHFFFAOYSA-N",{"$nulls":6},"C36H38N2O14S3",4.45499999999999,0,818.148516106,819.155792558,841.137737186,836.182341664,817.141239654,877.162369022]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP2A6;CYP2E1",75947,"1,1,1-Trimethoxy-2-methylpropane","52698-46-1","BGLARIMANCDMQX-UHFFFAOYSA-N",{"$nulls":6},"C7H16O4",-0.109,0,164.104858992,165.112135444,187.094080072,182.13868455,163.09758254,223.118711907999]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP2C8;CYP3A4",98975,"Diethyl 2-phenylethylmalonate","6628-68-8","LMFLGETWXFOVMQ-UHFFFAOYSA-N",{"$nulls":6},"C15H20O5",2.28499999999999,0,280.13107374,281.138350192,303.12029482,298.164899298,279.123797288,339.144926656]
[{"$nulls":6},"BTMR1171","Reduction of ketone to alcohol","CYP2C9",29126,"9,10-Anthracenedione, 1-amino-4-hydroxy-2-(2-phenoxyethoxy)-","17418-59-6","QIQBPLFYOLFHTB-UHFFFAOYSA-N",{"$nulls":6},"C22H19N1O5",2.73699999999999,0,377.126322718,378.13359917,400.115543798,395.160148276,376.119046266,436.140175634]
[{"$nulls":6},"BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",95775,"2-Naphthalenamine, N-(1-methylethyl)-1-[[4-(phenylazo)phenyl]azo]-","64181-63-1","DTDOOPQNZJCJKT-UHFFFAOYSA-N",{"$nulls":6},"C25H21N5O1",7.512,0,407.174610342,408.181886794,430.163831422,425.2084359,406.16733389,466.188463257999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",116534,"3-[(1-hydroxy-2-naphthyl)carbamoyl]-4-(methyloctadecylbenzenesulphonic acid","7651-27-6","UGGBEBIJLHFSIP-UHFFFAOYSA-N",{"$nulls":6},"C36H52N2O6S1",11.301,0,640.354608134,641.361884586,663.343829214,658.388433692,639.347331682,699.36846105]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP2D6;CYP3A4",124475,"Disodium 1-amino-4-[[2-[[[4-chloro-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]methyl]-4-methyl-5-sulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate","84100-76-5","JXHZDGSLXYZGJF-UHFFFAOYSA-N",{"$nulls":6},"C28H25Cl1N6O11S2",2.098,0,720.07112485,721.078401302,743.06034593,738.104950408,719.063848398,779.084977766]
[{"$nulls":6},"BTMR1076;BTMR1077;BTMR0071;BTMR1075","Hydroxylation of penultimate aliphatic carbon adjacent to aromatic carbon;Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Allylic hydroxylation;Hydroxylation of penultimate aliphatic tertiary carbon","CYP1A2;CYP2C19;CYP3A4;CYP2B6;CYP2A6",43465,"3-(sec-Butyl)pyridine","25224-14-0","UEOMUYCGCCSHAP-UHFFFAOYSA-N",{"$nulls":6},"C9H13N1O1",0.952999999999999,0,151.099714046,152.106990498,174.088935126,169.133539604,150.092437594,210.113566962]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP3A4",50349,"2-[[(4-hydroxyphenyl)azo]phenyl]benzoic acid","29533-13-9","NJWNDNUQMKNXBU-UHFFFAOYSA-N",{"$nulls":6},"C19H14N2O4",3.864,0,334.095356948,335.1026334,357.084578028,352.129182506,333.088080496,393.109209864]
[{"$nulls":6},"BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP2B6",46019,"1,6,11-Undecanetriamine","26547-09-1","DQWFTGPZPKZMAB-UHFFFAOYSA-N",{"$nulls":6},"C11H27N3O1",-0.247,0,217.215412514,218.222688966,240.204633594,235.249238072,216.208136062,276.229265429999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",13242,"Benzenepropanoic acid, ?,2-dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]-4-fluoro-","128621-72-7","YHKBGVDUSSWOAB-UHFFFAOYSA-N",{"$nulls":6},"C13H11Cl1F3N3O4",0.649999999999999,0,365.039018172,366.046294624,388.028239252,383.07284373,364.03174172,424.052871088]
[{"$nulls":6},"BTMR1045;BTMR1039","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP2C8;CYP2C9;CYP2C19;CYP3A4",81883,"Brodifacoum","56073-10-0","XDXSRIVLWONVPW-UHFFFAOYSA-N",{"$nulls":6},"C31H23Br1O4",7.40099999999999,0,538.077972116,539.085248568,561.067193196,556.111797674,537.070695664,597.091825032]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",28999,"N-octadecyl-p-toluenesulphonamide","17369-09-4","WCUBBMIUIPEPOH-UHFFFAOYSA-N",{"$nulls":6},"C25H45N1O3S1",8.31899999999999,0,439.31201504,440.319291492,462.30123612,457.345840598,438.304738588,498.325867955999]
[{"$nulls":6},"BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",110511,"tonazocine","71461-18-2","UDNUCVYCLQJJBY-UHFFFAOYSA-N",{"$nulls":6},"C23H35N1O3",3.245,0,373.26169399,374.268970442,396.25091507,391.295519548,372.254417538,432.275546906]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",115774,"N-Ethylcarbazole-3-carbaldehyde","7570-45-8","QGJXVBICNCIWEL-UHFFFAOYSA-N",{"$nulls":6},"C15H13N1O2",3.548,0,239.094628666,240.101905118,262.083849746,257.128454224,238.087352214,298.108481581999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",75218,"N,N-(2,5-dichloro-1,4-phenylene)bis[4-[[2-chloro-5-(trifluoromethyl)phenyl]azo]-3-hydroxynaphthalene-2-carboxamide]","52238-92-3","GEVPMCITMSGJKL-UHFFFAOYSA-N",{"$nulls":6},"C42H22Cl4F6N6O5",13.347,0,944.030997904,945.038274356,967.020218984,962.064823462,943.023721452,1003.04485082]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",3551,"cytenamide","10423-37-7","HXQAPLNYYFQSFU-UHFFFAOYSA-N",{"$nulls":6},"C16H13N1O2",3.728,0,251.094628666,252.101905118,274.083849746,269.128454224,250.087352214,310.108481581999]
[{"$nulls":6},"BTMR1034;BTMR1040;BTMR0039","O-Hydroxylation of monosubstituted benzene;Hydroxylation of aromatic carbon ortho to halide group;2-Hydroxylation of 1,4-disubstituted benzene",null,122343,"(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)(phenyl)iodanium trifluoromethanesulfonate","82959-18-0","VWQYWWXQIYUVQP-UHFFFAOYSA-N",{"$nulls":6},"C9H4F7I1O1",4.223,1,387.919510148,388.9267866,410.908731228,405.953335706,386.912233696,446.933363064]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2C9;CYP3A4",71146,"Hippuric acid","495-69-2","QIAFMBKCNZACKA-UHFFFAOYSA-N",{"$nulls":6},"C9H9N1O4",-0.91,0,195.053157778,196.06043423,218.042378858,213.086983336,194.045881326,254.067010693999]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",79599,"p-Vinylphenetole","5459-40-5","OBRYRJYZWVLVLF-UHFFFAOYSA-N",{"$nulls":6},"C10H12O2",2.68,0,164.083729624,165.091006076,187.072950704,182.117555182,163.076453172,223.097582539999]
[{"$nulls":6},"BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP3A4","93011;93009","Cefoperazone","62893-19-0","GCFBRXLSHGKWDP-UHFFFAOYSA-N",{"$nulls":6},"C25H27N9O9S2",-0.149999999999999,0,661.137314994,662.144591446,684.126536074,679.171140552,660.130038542,720.15116791]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",110409,"4-[[(4-amino-9,10-dihydro-9,10-dioxo-1-anthryl)amino]sulphonyl]toluene-3-sulphonic acid","71411-71-7","JHWMOBMLOQRENP-UHFFFAOYSA-N",{"$nulls":6},"C21H16N2O8S2",1.60899999999999,0,488.034806952,489.042083404,511.024028032,506.06863251,487.0275305,547.048659868]
[{"$nulls":6},"BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",101161,"Sodium 3-[(4-aminophenyl)azo]-4-chlorobenzenesulphonate","67875-24-5","HGMHMGJENYQSNT-UHFFFAOYSA-N",{"$nulls":6},"C12H10Cl1N3O4S1",2.133,0,327.00805427,328.015330722,349.99727535,345.041879828,326.000777818,386.021907186]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",59606,"3-diazo-3,4-dihydro-4-oxonaphthalene-1-sulfonyl chloride","36451-09-9","HAGVXVSNIARVIZ-UHFFFAOYSA-N","RFUGLRZCNLRQMK-UHFFFAOYSA-O","InChI=1S/C10H5ClN2O4S/c11-18(16,17)8-4-6(13-12)10(15)5-2-1-3-7(14)9(5)8/h1-4,12H/p+1",null,"RFUGLRZCNLRQMK-UHFFFAOYSA-O","InChI=1S/C10H5ClN2O4S/c11-18(16,17)8-4-6(13-12)10(15)5-2-1-3-7(14)9(5)8/h1-4,12H/p+1",null,"C10H6Cl1N2O4S1",1.436,1,284.973680132,285.980956584,307.962901212,303.00750569,283.96640368,343.987533048]
[{"$nulls":6},"BTMR1100","N-Oxidation of aliphatic tertiary amine","CYP3A4",79349,"Pyrrolo(3,2-f)(1,3)benzoxazine-9-carboxylic acid, 1,2,3,7-tetrahydro-8-methyl-2-(2-(4-morpholinyl)ethyl)-, methyl ester","54436-08-7","ZCIBOLOZGULXSR-UHFFFAOYSA-N",{"$nulls":6},"C19H33N3O5",-0.734999999999999,0,383.242021186,384.249297638,406.231242266,401.275846744,382.234744734,442.255874102]
[{"$nulls":6},"BTMR1075;BTMR0053","Hydroxylation of penultimate aliphatic tertiary carbon;Hydroxylation of alkyl methine","CYP3A4",141303,"5-ethyl-5-(1-ethyl-2-methylpropyl)barbituric acid","95046-31-4","MXXWTDJMNCLMLK-UHFFFAOYSA-N",{"$nulls":6},"C12H20N2O4",1.823,0,256.14230714,257.149583592,279.13152822,274.176132698,255.135030688,315.156160056]
[{"$nulls":6},"BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2D6",70411,"Cinchonamine","482-28-0","YAUKSCGKZYUZRH-UHFFFAOYSA-N",{"$nulls":6},"C19H32N2O2",2.35699999999999,0,320.246378284,321.253654736,343.235599364,338.280203842,319.239101832,379.2602312]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",9516,"2-Benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one","119313-12-1","UHFFVFAKEGKNAQ-UHFFFAOYSA-N",{"$nulls":6},"C23H30N2O3",2.073,0,382.22564284,383.232919292,405.21486392,400.259468398,381.218366388,441.239495755999]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",89862,"Benzyl 2-naphthyl ether","613-62-7","WLTCCDHHWYAMCG-UHFFFAOYSA-N",{"$nulls":6},"C17H14O2",4.507,0,250.099379688,251.10665614,273.088600768,268.133205246,249.092103236,309.113232603999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2C9;CYP2C19;CYP2E1",135016,"Benzeneacetic acid, 3,4-dimethoxy-","93-40-3","WUAXWQRULBZETB-UHFFFAOYSA-N",{"$nulls":6},"C10H12O5",-0.123,0,212.068473484,213.075749936,235.057694564,230.102299042,211.061197032,271.0823264]
[{"$nulls":6},"BTMR1077;BTMR0071","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",137349,"1-(3-Bromopropyl)-2,4-dichlorobenzene","93962-66-4","CSYYXSGFVDABMR-UHFFFAOYSA-N",{"$nulls":6},"C9H9Br1Cl2O1",4.019,0,281.921383228,282.92865968,304.910604308,299.955208786,280.914106776,340.935236144]
[{"$nulls":6},"BTMR1027","Epoxidation of arene","CYP2C9;CYP3A4",119570,"2-[[[4-hydroxy-3-[[2-(phenylamino)-1-naphthyl]azo]phenyl]sulphonyl]amino]benzoic acid","79817-64-4","FRDBZXOGFRMCPS-UHFFFAOYSA-N",{"$nulls":6},"C29H22N4O6S1",4.32,0,554.126005194,555.133281646,577.115226274,572.159830752,553.118728742,613.13985811]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2C19;CYP3A4",24293,"DROXYPROPINE","15599-26-5","FVYYUBRKVVOOAV-UHFFFAOYSA-N",{"$nulls":6},"C18H27N1O4",-0.213999999999999,0,321.194008354,322.201284806,344.183229434,339.227833912,320.186731902,380.20786127]
[{"$nulls":6},"BTMR0071","Allylic hydroxylation","CYP1A2;CYP2B6;CYP3A4",100758,"2-Naphthaleneacetaldehyde, 5,6,7,8-tetrahydro-","67801-18-7","FQLQZBMPYBYGRU-UHFFFAOYSA-N",{"$nulls":6},"C12H14O2",1.928,0,190.099379688,191.10665614,213.088600768,208.133205246,189.092103236,249.113232603999]
[{"$nulls":6},"BTMR1040;BTMR1039","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",36039,"Bromophos","2104-96-3","NYQDCVLCJXRDSK-UHFFFAOYSA-N",{"$nulls":6},"C8H8Br1Cl2O4P1S1",4.546,0,379.844134276,380.851410728,402.833355356,397.877959834,378.836857824,438.857987192]
[{"$nulls":6},"BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2B6;CYP2D6",114,"2-(diethylamino)ethanethiol","100-38-9","YBDSNEVSFQMCTL-UHFFFAOYSA-N",{"$nulls":6},"C6H15N1O1S1",1.04599999999999,0,149.08743484,150.094711292,172.07665592,167.121260398,148.080158388,208.101287755999]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",38734,"Quinothion","22439-40-3","RVQMZGWUSHPUCC-UHFFFAOYSA-N",{"$nulls":6},"C14H18N1O4P1S1",4.036,0,327.069415286,328.076691738,350.058636366,345.103240844,326.062138834,386.083268202]
[{"$nulls":6},"BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4",128829,"2,2-Bis(((1-oxoallyl)oxy)methyl)butyl 13-(hydroxymethyl)-10,16-dioxo-13-(((1-oxoallyl)oxy)methyl)-11,15-dioxa-2,9-diazaoctadec-17-enoate","85866-00-8","RHXQAXOEKCKWIR-UHFFFAOYSA-N",{"$nulls":6},"C31H46N2O14",3.16499999999999,0,670.294904172,671.302180624,693.284125252,688.32872973,669.28762772,729.308757088]
[{"$nulls":6},"BTMR1040;BTMR1039","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",41859,"2,2',4,5'-Tetrabromodiphenyl Ether","243982-82-3","QWVDUBDYUPHNHY-UHFFFAOYSA-N",{"$nulls":6},"C12H6Br4O2",6.289,0,497.710131032,498.717407484,520.699352112,515.74395659,496.70285458,556.723983948]
[{"$nulls":6},"BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2C9;CYP2C19;CYP2D6;CYP3A4",92921,"Furmethoxadon","6281-26-1","TUTQORSNAITDSX-UHFFFAOYSA-N",{"$nulls":6},"C9H9N3O6",0.223999999999999,0,255.049135038,256.05641149,278.038356118,273.082960596,254.041858586,314.062987954]
[{"$nulls":6},"BTMR1077;BTMR0071","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",13564,"methestrol","130-73-4","PYWBJEDBESDHNP-UHFFFAOYSA-N",{"$nulls":6},"C20H26O3",4.152,0,314.188194692,315.195471144,337.177415772,332.22202025,313.18091824,373.202047608]
[{"$nulls":6},"BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4","58925;58926;39291;28486","Pentazocine;1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methylbut-2-enyl)-2,6-methano-3-benzazocin-8-ol hydrochloride;lactic acid, compound with (2?,6?,11R*)-1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methylbut-2-enyl)-2,6-methano-3-benzocin-8-ol (1:1)","359-83-1;2276-52-0;17146-95-1","VOKSWYLNZZRQPF-UHFFFAOYSA-N",{"$nulls":6},"C19H27N1O2",2.562,0,301.204179114,302.211455566,324.193400194,319.238004672,300.196902662,360.21803203]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",119103,"loflucarban","790-69-2","ZHNUMLOCJMCLIT-UHFFFAOYSA-N",{"$nulls":6},"C13H9Cl2F1N2O1S1",2.677,0,329.979667278,330.98694373,352.968888358,348.013492836,328.972390826,388.993520193999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",93545,"N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-p-toluenesulphonamide","6314-73-4","RVZBTLZCOLGOHU-UHFFFAOYSA-N",{"$nulls":6},"C12H15N3O3S2",0.902999999999999,0,313.05548283,314.062759282,336.04470391,331.089308388,312.048206378,372.069335746]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",60338,"N-(2-ethylhexyl)benzenesulphonamide","36997-29-2","ACSJOJBMNBXQTG-UHFFFAOYSA-N",{"$nulls":6},"C14H23N1O3S1",2.45999999999999,0,285.139864336,286.147140788,308.129085416,303.173689894,284.132587884,344.153717252]
[{"$nulls":6},"BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP3A4",12859,"Goldinodox","12704-90-4","YTWLCUCZLHYDNU-UHFFFAOYSA-N",{"$nulls":6},"C44H62N2O13",1.801,0,826.425190064,827.432466516,849.414411144,844.459015622,825.417913612,885.43904298]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2D6;CYP3A4",54008,"2-Naphthalenecarboxamide, 4-[(2-acetylphenyl)azo]-N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-","32180-77-1","ZLLJGGZZPURJCC-UHFFFAOYSA-N",{"$nulls":6},"C39H47N3O5",10.698,0,637.351571634,638.358848086,660.340792714,655.385397192,636.344295182,696.36542455]
[{"$nulls":6},"BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C19;CYP3A4;CYP2D6",98334,"a-[(methylamino)methyl]benzyl alcohol","6589-55-5","ZCTYHONEGJTYQV-UHFFFAOYSA-N",{"$nulls":6},"C9H13N1O2",0.951,0,167.094628666,168.101905118,190.083849746,185.128454224,166.087352214,226.108481581999]
[{"$nulls":6},"BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",{"$nulls":10},"C6H10Cl2O1",1.68,0,168.01087036,169.018146812,191.00009144,186.044695918,167.003593908,227.024723275999]
[{"$nulls":6},"BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4","77575;77576","beta-Acetyldigoxin","5355-48-6","NREAGDHHMSOWKZ-UHFFFAOYSA-N",{"$nulls":6},"C43H66O16",2.243,0,838.435086032,839.442362484,861.424307112,856.46891159,837.42780958,897.448938948]
[{"$nulls":6},"BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",113846,"12H-Dibenzo[d,g][1,3,2]dioxaphosphocin, 4,8-dicyclohexyl-6-hydroxy-2,10-dimethyl-","73912-21-7","PFUFEQATNPTGNA-UHFFFAOYSA-N",{"$nulls":6},"C27H35O4P1",6.66799999999999,0,454.22729609,455.234572542,477.21651717,472.261121648,453.220019638,513.241149006]
[{"$nulls":6},"BTMR0105","Oxidation of primary alcohol to aldehyde","CYP3A4",11256,"Tetrasodium 4,4'-bis[[4-[bis(2-hydroxyethyl)amino]-6-[(3-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate","12224-02-1","NCIZQSIIFQYLMW-UHFFFAOYSA-N",{"$nulls":6},"C40H42N12O16S4",1.28699999999999,0,1074.172456304,1075.179732756,1097.161677384,1092.206281862,1073.165179852,1133.18630922]
[{"$nulls":6},"BTMR1076;BTMR0071;BTMR1075","Hydroxylation of penultimate aliphatic carbon adjacent to aromatic carbon;Allylic hydroxylation;Hydroxylation of penultimate aliphatic tertiary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2B6;CYP3A4",31168,"2,2,4-trimethyl-7-(1,1,3,3-tetramethylbutyl)chroman-6-ol","18403-59-3","WPFCIJSORUPKTC-UHFFFAOYSA-N",{"$nulls":6},"C20H32O3",5.816,0,320.235144884,321.242421336,343.224365964,338.268970442,319.227868432,379.2489978]
[{"$nulls":6},"BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",117577,"2-[(4H-1,3-benzodioxin-6-ylmethylhydrazono)methyl]-1,3,3-trimethyl-3H-indolium methyl sulphate","77536-70-0","UVOPDFMTDPETKZ-UHFFFAOYSA-N",{"$nulls":6},"C21H24N3O3",3.743,1,366.181766658,367.18904311,389.170987738,384.215592216,365.174490206,425.195619574]
[{"$nulls":6},"BTMR0105","Oxidation of primary alcohol to aldehyde","CYP1A2;CYP3A4",34385,"4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazine-1-ethanol dihydrochloride","2015-28-3","RGCVKNLCSQQDEP-UHFFFAOYSA-N",{"$nulls":7},4.36199999999999,0,401.132860858,402.14013731,424.122081938,419.166686416,400.125584406,460.146713773999]
[{"$nulls":6},"BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2C19;CYP2D6",60674,"n-[(1e)-4-{bis[4-(diethylamino)phenyl]methylidene}naphthalen-1(4h)-ylidene]-4-ethoxyanilinium chloride","37279-80-4","ZHXJJCLIFNDCKH-UHFFFAOYSA-N",{"$nulls":6},"C39H43N3O2",9.807,0,585.335527646,586.342804098,608.324748726,603.369353204,584.328251194,644.349380562]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP2C9",52097,"2-(2,2-dimethylpropyl)-4,4-dimethylpentanoic acid","30667-81-3","PQKYLIYFBFVIOW-UHFFFAOYSA-N",{"$nulls":6},"C12H24O3",2.994,0,216.172544628,217.17982108,239.161765708,234.206370186,215.165268176,275.186397544]
[{"$nulls":6},"BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2A6;CYP2C9;CYP2D6;CYP3A4",120313,"5-bromo-7-nitroindoline","80166-90-1","VXKXMHDXFLFIFI-UHFFFAOYSA-N",{"$nulls":6},"C8H7Br1N2O3",2.52699999999999,0,257.964005004,258.971281456,280.953226084,275.997830562,256.956728552,316.977857919999]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP2D6;CYP3A4",38033,"2,2'-(6-Methyl-2-propylpyrimidin-4-yl)iminodiethanol","22177-56-6","CQDORQXCAOMVBU-UHFFFAOYSA-N",{"$nulls":6},"C12H21N3O3",-0.643,0,255.158291562,256.165568014,278.147512642,273.19211712,254.15101511,314.172144477999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP3A4",44535,"Decyl hexyl phthalate","25724-58-7","OMQBXAQAHHFSST-UHFFFAOYSA-N",{"$nulls":6},"C24H38O5",7.34499999999999,0,406.271924316,407.279200768,429.261145396,424.305749874,405.264647864,465.285777232]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2E1;CYP3A4",43738,{"$nulls":9},"C6H4Cl2O1",1.502,0,161.963920168,162.97119662,184.953141248,179.997745726,160.956643716,220.977773083999]
[{"$nulls":6},"BTMR1139;BTMR1245","N-Dealkylation of tertiary carboxamide","CYP2C8;CYP2C9;CYP2C19;CYP3A4",145039,"({2-[(2-Ethyl-6-methylphenyl)(isopropoxymethyl)amino]-2-oxoethyl}sulfinyl) acetic acid","NA","RZFFEVPKDAJBNV-UHFFFAOYSA-N",{"$nulls":6},"C13H17N1O4S1",0.0899999999999999,0,283.087828764,284.095105216,306.077049844,301.121654322,282.080552312,342.101681679999]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",120952,"Etofenprox","80844-07-1","YREQHYQNNWYQCJ-UHFFFAOYSA-N",{"$nulls":6},"C25H28O4",5.505,0,392.198759376,393.206035828,415.187980456,410.232584934,391.191482924,451.212612292]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",39679,"Benzene, 1-chloro-3-(4-nitrophenoxy)- (9CI)","2303-23-3","XEUAYIJJIQXNOO-UHFFFAOYSA-N",{"$nulls":6},"C12H8Cl1N1O4",2.65999999999999,0,265.014185456,266.021461908,288.003406536,283.048011014,264.006909004,324.028038371999]
[{"$nulls":6},"BTMR1027","Epoxidation of arene","CYP3A4",122724,"Pentasodium 5-[[6-amino-1-hydroxy-3-sulphonato-5-[(3-sulphonatophenyl)azo]-2-naphthyl]azo]-6-ethoxy-8-[[7-sulphonato-4-[(3-sulphonatophenyl)azo]naphthyl]azo]naphthalene-2-sulphonate","83221-48-1","AJOJFEPMZGOAQL-UHFFFAOYSA-N",{"$nulls":6},"C44H33N9O18S5",3.445,0,1135.054708956,1136.061985408,1158.043930036,1153.088534514,1134.047432504,1194.068561872]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",76677,"Azure B","531-55-5","VBFJMDUNUIVOMH-UHFFFAOYSA-N",{"$nulls":6},"C15H28N3O1S1",null,1,298.195308276,299.202584728,321.184529356,316.229133834,297.188031824,357.209161191999]
[null,null,"4383-08-08",{"$nulls":3},"BTMR1190","Terminal desaturation","CYP1A2;CYP2D6",89537,"2-methyl-1-phenylpropan-1-ol","611-69-8","GMDYDZMQHRTHJA-UHFFFAOYSA-N",{"$nulls":6},"C10H12O1",1.542,0,148.088815004,149.096091456,171.078036084,166.122640562,147.081538552,207.10266792]
[{"$nulls":6},"BTMR1150","N-Dealkylation of hydrazine","CYP1A2;CYP2C9;CYP2C19",18497,"5-(2-Ethoxyphenyl)-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one","139756-21-1","MXQUEDUMKWBYHI-UHFFFAOYSA-N",{"$nulls":7},3.03199999999999,0,304.189926048,305.1972025,327.179147128,322.223751606,303.182649596,363.203778964]
[{"$nulls":6},"BTMR0109","Epoxidation of alkene","CYP2B6;CYP3A4",136048,"[3-chloro-2-hydroxypropyl]diethyl[2-[(2-methyl-1-oxoallyl)oxy]ethyl]ammonium chloride","93804-78-5","FZGZEOYZRFFONW-UHFFFAOYSA-N",{"$nulls":6},"C13H25Cl1N1O4",0.327,1,294.147211,295.154487452,317.13643208,312.181036558,293.139934548,353.161063916]
[{"$nulls":6},"BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2",80293,"3-Methyl-5-phenylpentanal","55066-49-4","DFJMIMVMOIFPQG-UHFFFAOYSA-N",{"$nulls":6},"C12H16O2",3.061,0,192.115029752,193.122306204,215.104250832,210.14885531,191.1077533,251.128882667999]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2B6;CYP2C8;CYP2C9;CYP3A4",119973,"Disodium (5or8)-[[3-[[4-[(3-chloro-2-methyl-5-sulphonatophenyl)azo]-3-methylphenyl]azo]-2,6-dihydroxyphenyl]azo]naphthalene-2-sulphonate","8003-78-9","NGTUDFOLUJJLHT-UHFFFAOYSA-N",{"$nulls":6},"C30H23Cl1N6O9S2",4.93799999999999,0,710.065645546,711.072921998,733.054866626,728.099471104,709.058369094,769.079498462]
[{"$nulls":6},"BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP2C9;CYP2D6;CYP3A4",130597,"Tomelukast","88107-10-2","MWYHLEQJTQJHSS-UHFFFAOYSA-N",{"$nulls":6},"C16H26N4O4",3.715,0,338.195405352,339.202681804,361.184626432,356.22923091,337.1881289,397.209258268]
[{"$nulls":6},"BTMR0042;BTMR1103","N-Hydroxylation of primary arylamine;N-Hydroxylation of aniline to hydroxylamine","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",91666,"3-Ethoxyaniline","621-33-0","WEZAHYDFZNTGKE-UHFFFAOYSA-N",{"$nulls":6},"C8H11N1O2",1.674,0,153.078978602,154.086255054,176.068199682,171.11280416,152.07170215,212.092831517999]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP3A4",125170,"1,4-diisotridecyl sulfonatosuccinic acid","84540-56-7","XCNMHPMTEZXXTF-UHFFFAOYSA-N",{"$nulls":6},"C30H58O8S1",9.176,0,578.385239546,579.392515998,601.374460626,596.419065104,577.377963094,637.399092462]
[{"$nulls":6},"BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",52078,"2,4,5-trichlorophenyl N-[(benzyloxy)carbonyl]-L-valinate","3065-23-4","KXDPKWZNNMFNOJ-UHFFFAOYSA-N",{"$nulls":6},"C19H18Cl3N1O5",5.68099999999999,0,445.025055816,446.032332268,468.014276896,463.058881374,444.017779364,504.038908732]
[{"$nulls":6},"BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2A6;CYP2C19;CYP2D6;CYP2E1;CYP3A4",52573,"4-Amino-2,3-xylenol","3096-69-3","UBKPLLYABUUFCE-UHFFFAOYSA-N",{"$nulls":6},"C8H11N1O2",0.643,0,153.078978602,154.086255054,176.068199682,171.11280416,152.07170215,212.092831517999]
[{"$nulls":6},"BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C19;CYP2D6;CYP2E1;CYP3A4",115449,"4-Bromo-6-chloro-o-cresol","7530-27-0","IDDUDPYBPXKGCP-UHFFFAOYSA-N",{"$nulls":6},"C7H6Br1Cl1O2",2.654,0,235.923970042,236.931246494,258.913191122,253.9577956,234.91669359,294.937822957999]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",95530,"9,10-Anthracenedione, 1-(methylamino)-4-[(3-methylphenyl)amino]-","6408-50-0","GBAJQXFGDKEDBM-UHFFFAOYSA-N",{"$nulls":6},"C22H18N2O3",3.997,0,358.131742456,359.139018908,381.120963536,376.165568014,357.124466004,417.145595371999]
[{"$nulls":6},"BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP2C8;CYP2C19;CYP2D6;CYP3A4",85804,"(5alpha,6alpha)-4,5-Epoxy-6-hydroxy-17-methylmorphinan-3-yl acetate","58752-60-6","KEJODKYTBSFQKS-UHFFFAOYSA-N",{"$nulls":6},"C19H23N1O5",0.334,0,345.157622846,346.164899298,368.146843926,363.191448404,344.150346394,404.171475762]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP3A4",64564,"2-amino-6-methyl-5-(3-methylbutyl)pyrimidin-4-ol","4038-49-7","ASZGGDBCCZHYAZ-UHFFFAOYSA-N",{"$nulls":6},"C10H17N3O2",-0.221,0,211.132076814,212.139353266,234.121297894,229.165902372,210.124800362,270.14592973]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",101965,"Bis(1,1-dimethylethyl)dodecylphenol","68025-37-6","KGXLFVVHLZMIDM-UHFFFAOYSA-N",{"$nulls":6},"C26H46O2",10.206,0,390.349780712,391.357057164,413.339001792,408.38360627,389.34250426,449.363633628]
[{"$nulls":6},"BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",134276,"Benzenesulfonic acid, 4-[ethyl(phenylmethyl)amino]-","92-56-8","OZBLZWHUFCFATD-UHFFFAOYSA-N",{"$nulls":6},"C15H17N1O4S1",2.552,0,307.087828764,308.095105216,330.077049844,325.121654322,306.080552312,366.101681679999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",11755,"TRELNARIZINE","123205-52-7","CELDOXOGIZIYPY-UHFFFAOYSA-N",{"$nulls":6},"C28H30F2N2O3",3.093,0,480.22244924,481.229725692,503.21167032,498.256274798,479.215172788,539.236302156]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2C9;CYP2C19;CYP3A4",87389,"Ethyl 2-(Aminosulfonyl)benzoate","59777-72-9","BKFKPPZXMYZMDJ-UHFFFAOYSA-N",{"$nulls":6},"C9H11N1O5S1",-0.924,0,245.035793192,246.043069644,268.025014272,263.06961875,244.02851674,304.049646108]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",134614,"N-((3R,4R)-1-benzyl-4-methylpiperidin-3-yl)-2-chloro-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine","923036-25-3","MXIDKFWWKNFJKE-UHFFFAOYSA-N",{"$nulls":6},"C20H32Cl1N5O1",0.688,0,393.229538404,394.236814856,416.218759484,411.263363962,392.222261952,452.243391319999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2C9;CYP3A4",78164,"Tranilast","53902-12-8","NZHGWWWHIYHZNX-UHFFFAOYSA-N",{"$nulls":6},"C18H17N1O6",1.313,0,343.105587274,344.112863726,366.094808354,361.139412832,342.098310822,402.11944019]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4","9580;50109","(R)-4-(isopropyl)-1-methylcyclohexene;Menthane, didehydro derivative.","1195-31-9;29350-67-2","FAMJUFMHYAFYNU-UHFFFAOYSA-N",{"$nulls":6},"C10H18O1",2.569,0,154.135765196,155.143041648,177.124986276,172.169590754,153.128488744,213.149618111999]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",125565,"5-Nitro-2-phenoxytoluene alpha-sulphonamide","84682-21-3","YKCBEQBMEBKXJT-UHFFFAOYSA-N",{"$nulls":6},"C13H12N2O6S1",2.298,0,324.041606854,325.048883306,347.030827934,342.075432412,323.034330402,383.055459769999]
[{"$nulls":6},"BTMR1034;BTMR1045;BTMR1046","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2D6",35329,"2-Naphthalenecarboxamide, N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-4-[[2-methoxy-5-[(phenylamino)carbonyl]phenyl]azo]-","20568-80-3","GFUUQWOLOCOGLJ-UHFFFAOYSA-N",{"$nulls":6},"C33H27Cl1N4O7",7.93599999999999,0,626.156826954,627.164103406,649.146048034,644.190652512,625.149550502,685.17067987]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP2A6;CYP2B6;CYP2E1",118498,"2-bromobutane","78-76-2","UPSXAPQYNGXVBF-UHFFFAOYSA-N",{"$nulls":6},"C4H9Br1O1",1.259,0,151.983677808,152.99095426,174.972898888,170.017503366,150.976401356,210.997530723999]
[{"$nulls":6},"BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",139780,"4-(3-ethyl-5-methylcyclohexylidene)-2-buten-1-yl acetate","94200-96-1","ULDRZFWQYAWGLO-UHFFFAOYSA-N",{"$nulls":6},"C15H24O3",2.902,0,252.172544628,253.17982108,275.161765708,270.206370186,251.165268176,311.186397544]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",30806,"N-(4-chlorophenyl)-3-(phosphonooxy)naphthalene-2-carboxamide","18228-17-6","RQAQWBFHPMSXKR-UHFFFAOYSA-N",{"$nulls":6},"C17H13Cl1N1O6P1",2.642,0,393.016901346,394.024177798,416.006122426,411.050726904,392.009624894,452.030754262]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",88303,"1H-Pyrrole-2,5-dione, 1-(3-fluoranthenyl)-","60354-76-9","TUISHUGHCOJZCP-UHFFFAOYSA-N",{"$nulls":6},"C20H11N1O3",3.75,0,313.073893222,314.081169674,336.063114302,331.10771878,312.06661677,372.087746137999]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",101041,"Methyl 4-[(4-chlorophenyl)methylamino]benzoate","67846-65-5","AFQIBKPAYGTAHX-UHFFFAOYSA-N",{"$nulls":6},"C15H14Cl1N1O3",4.378,0,291.066221028,292.07349748,314.055442108,309.100046586,290.058944576,350.080073944]
[{"$nulls":6},"BTMR0398","2-Hydroxylation of sterol","CYP3A4",78576,"COFISATIN","54063-34-2","LKJGKLIBASNLKR-UHFFFAOYSA-N",{"$nulls":6},"C68H79N1O12",9.427,0,1101.560226978,1102.56750343,1124.549448058,1119.594052536,1100.552950526,1160.574079894]
[{"$nulls":6},"BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2E1",37976,"4-Methylbenzyl acetate","2216-45-7","WDCUPFMSLUIQBH-UHFFFAOYSA-N",{"$nulls":6},"C10H12O3",1.14,0,180.078644244,181.085920696,203.067865324,198.112469802,179.071367792,239.09249716]
[{"$nulls":6},"BTMR1141;BTMR1140","N-Dealkylation of secondary arylalkylamine;N-Dealkylation of acyclic secondary amine",{"$nulls":11},"C7H6N2O4",1.56999999999999,0,182.032756692,183.040033144,205.021977772,200.06658225,181.02548024,241.046609607999]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP3A4",94325,"(S)-3-amino-4-(2-naphthylamino)-4-oxobutyric acid","635-91-6","YRMVHTZHFWHHIU-UHFFFAOYSA-N",{"$nulls":6},"C14H14N2O4",0.674999999999999,0,274.095356948,275.1026334,297.084578028,292.129182506,273.088080496,333.109209864]
[{"$nulls":6},"BTMR0398;BTMR1055","2-Hydroxylation of sterol;Hydroxylation of carbon alpha to conjugated carbonyl","CYP2C19;CYP3A4",141851,"atamestane","96301-34-7","PEPMWUSGRKINHX-UHFFFAOYSA-N",{"$nulls":6},"C20H26O3",2.366,0,314.188194692,315.195471144,337.177415772,332.22202025,313.18091824,373.202047608]
[{"$nulls":6},"BTMR0052","O-Dealkylation","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",71390,"TCMA","49720-72-1","HFPMXDMZJUJZBX-UHFFFAOYSA-N",{"$nulls":6},"C19H21N1O5",2.359,0,343.141972782,344.149249234,366.131193862,361.17579834,342.13469633,402.155825697999]
[{"$nulls":6},"BTMR1072","Hydroxylation of antepenultimate aliphatic secondary carbon","CYP1A2",121397,"Fluroxypyr-meptyl","81406-37-3","OLZQTUCTGLHFTQ-UHFFFAOYSA-N",{"$nulls":6},"C15H21Cl2F1N2O4",3.436,0,382.086240792,383.093517244,405.075461872,400.12006635,381.07896434,441.100093708]
[{"$nulls":6},"BTMR0071","Allylic hydroxylation","CYP3A4",10948,"Euglenophycin","1219817-69-2","SWJAJYNVBOUDCL-UHFFFAOYSA-N",{"$nulls":6},"C20H35N1O2",3.99999999999999,0,321.26677937,322.274055822,344.25600045,339.300604928,320.259502918,380.280632286]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",119476,"Benzo[1,2-b:4,5-b']difuran-2,6-dione, 3-phenyl-7-(4-propoxyphenyl)-","79694-17-0","ITMNEINISUYYJO-UHFFFAOYSA-N",{"$nulls":6},"C25H18O6",5.25999999999999,0,414.110338296,415.117614748,437.099559376,432.144163854,413.103061844,473.124191212]
[{"$nulls":6},"BTMR1041;BTMR1040","Hydroxylation of aromatic carbon para to halide group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2E1;CYP3A4;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6",30490,"2,6-Difluorobenzamide","18063-03-1","AVRQBXVUUXHRMY-UHFFFAOYSA-N",{"$nulls":6},"C7H5F2N1O2",1.95899999999999,0,173.02883481,174.036111262,196.01805589,191.062660368,172.021558358,232.042687726]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",54496,"Benzene, 1-chloro-3-methoxy-2-methyl-","3260-88-6","LTVRGAWOEOKGJZ-UHFFFAOYSA-N",{"$nulls":6},"C8H9Cl1O2",1.343,0,172.029107238,173.03638369,195.018328318,190.062932796,171.021830786,231.042960153999]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",102145,"1,4-Benzenediamine, 2,5-diethoxy-N-ethyl-","68052-17-5","BTOXMNSTGQCTIZ-UHFFFAOYSA-N",{"$nulls":6},"C12H20N2O3",0.818,0,240.14739252,241.154668972,263.1366136,258.181218078,239.140116068,299.161245436]
[{"$nulls":6},"BTMR1077;BTMR0071","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C9;CYP3A4;CYP2C19",87096,"(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol","5957-75-5","HCAWPGARWVBULJ-UHFFFAOYSA-N",{"$nulls":6},"C21H30O3",4.968,0,330.21949482,331.226771272,353.2087159,348.253320378,329.212218368,389.233347736]
[{"$nulls":6},"BTMR1047;BTMR1039","Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2C8;CYP2D6;CYP3A4;CYP2B6;CYP2C19",103423,"disobutamide","68284-69-5","YKFWMDHZMQLWBO-UHFFFAOYSA-N",{"$nulls":6},"C23H38Cl1N3O2",5.201,0,423.265255196,424.272531648,446.254476276,441.299080754,422.257978744,482.279108112]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2C8;CYP2C19;CYP3A4",32366,"9,10-Anthracenedione, 1-amino-2-[4-[(hexahydro-2-oxo-1H-azepin-1-yl)methyl]phenoxy]-4-hydroxy-","19014-53-0","MUABDJUHEPDWHI-UHFFFAOYSA-N",{"$nulls":6},"C27H24N2O6",1.873,0,472.163436508,473.17071296,495.152657588,490.197262066,471.156160056,531.177289423999]
[{"$nulls":6},"BTMR1027","Epoxidation of arene","CYP1A2;CYP2C9;CYP2C19;CYP3A4",80749,"2-Naphthalenecarboxamide, 3-hydroxy-7-methoxy-N-(2-methylphenyl)-","5538-57-8","ISYIACJPZHHKAB-UHFFFAOYSA-N",{"$nulls":6},"C19H15N1O4",3.916,0,321.10010797,322.107384422,344.08932905,339.133933528,320.092831518,380.113960886]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",41550,"Benzylvanillin","2426-87-1","JSHLOPGSDZTEGQ-UHFFFAOYSA-N",{"$nulls":6},"C15H14O4",1.856,0,258.089208928,259.09648538,281.078430008,276.123034486,257.081932476,317.103061843999]
[{"$nulls":6},"BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2C19;CYP2D6",87159,"Benzenemethanol, 4-(diethylamino)-.alpha.,.alpha.-bis[4-(diethylamino)phenyl]-","596-49-6","NDGDAUFULOJWFG-UHFFFAOYSA-N",{"$nulls":6},"C31H43N3O2",7.383,0,489.335527646,490.342804098,512.324748726,507.369353204,488.328251194,548.349380562]
[{"$nulls":6},"BTMR1054","alpha-Hydroxylation of carbonyl group","CYP2B6",118898,"Ethyl 7-chloro-2-oxoheptanoate","78834-75-0","YJJLIIMRHGRCFM-UHFFFAOYSA-N",{"$nulls":6},"C9H15Cl1O4",1.223,0,222.06588667,223.073163122,245.05510775,240.099712228,221.058610218,281.079739586]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP3A4","88281;88557;51388","Aconitine hydrobromide;Aconitine hydrochloride;Aconitine","6034-57-7;6055-69-2;302-27-2","XFSBVAOIAHNAPC-UHFFFAOYSA-N",{"$nulls":6},"C34H47N1O12",-0.641000000000001,0,661.309825954,662.317102406,684.299047034,679.343651512,660.302549502,720.32367887]
[{"$nulls":6},"BTMR1190","Terminal desaturation","CYP3A4",35515,"Vincristine sulphate","2068-78-2","OGWKCGZFUXNPDA-UHFFFAOYSA-N",{"$nulls":6},"C46H62N4O10",3.221,0,830.446594224,831.453870676,853.435815304,848.480419782,829.439317772,889.46044714]
[{"$nulls":6},"BTMR1099;BTMR1100","N-Oxidation of alicyclic tertiary amine;N-Oxidation of aliphatic tertiary amine","CYP2D6;CYP3A4",95839,"esaprazole","64204-55-3","ZYYGJMCGJDUMOT-UHFFFAOYSA-N",{"$nulls":6},"C12H23N3O2",0.349,0,241.179027006,242.186303458,264.168248086,259.212852564,240.171750554,300.192879922]
[{"$nulls":6},"BTMR0052","O-Dealkylation","CYP1A2;CYP2C19;CYP2D6;CYP3A4",61583,"S 464","37855-80-4","DQOVYORBYZSHCG-UHFFFAOYSA-N",{"$nulls":6},"C12H8O5",1.808,0,232.037173356,233.044449808,255.026394436,250.070998914,231.029896904,291.051026272]
[{"$nulls":6},"BTMR0050","Aldehyde oxidation","CYP1A2;CYP3A4",769,"2-(Dimethylamino)-1,3-thiazole-5-carbaldehyde","1005-28-3","ZOPJEHPVWLTDJW-UHFFFAOYSA-N",{"$nulls":6},"C6H8N2O2S1",0.0429999999999999,0,172.030648246,173.037924698,195.019869326,190.064473804,171.023371794,231.044501161999]
[{"$nulls":6},"BTMR1145;BTMR1142","N-Dealkylation of mixed tertiary amine;N-Dealkylation of acyclic tertiary amine","CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP1A2",{"$nulls":11},3.054,0,346.165442656,347.172719108,369.154663736,364.199268214,345.158166204,405.179295572]
[{"$nulls":6},"BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2B6;CYP2C19;CYP2D6",103423,"disobutamide","68284-69-5","YKFWMDHZMQLWBO-UHFFFAOYSA-N",{"$nulls":6},"C23H38Cl1N3O2",5.07199999999999,0,423.265255196,424.272531648,446.254476276,441.299080754,422.257978744,482.279108112]
[{"$nulls":6},"BTMR0109","Epoxidation of alkene","CYP2C9;CYP3A4",117463,"6-cinnamoyl-m-toluic acid","77375-50-9","NNMSOQACCTUWMJ-UHFFFAOYSA-N",{"$nulls":6},"C17H14O4",3.139,0,282.089208928,283.09648538,305.078430008,300.123034486,281.081932476,341.103061843999]
[{"$nulls":6},"BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP2B6",46193,"N,N'-bis(3-aminopropyl)hexane-1,6-diamine","26650-11-3","WOVJRSMTQMZAJS-UHFFFAOYSA-N",{"$nulls":6},"C12H30N4O1",-0.996,0,246.24196162,247.249238072,269.2311827,264.275787178,245.234685168,305.255814535999]
[{"$nulls":6},"BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP2C8;CYP2C9;CYP3A4",119513,"Disodium 7-[[4-[[4-[[4-(benzoylamino)benzoyl]amino]-o-tolyl]azo]phenyl]azo]naphthalene-1,3-disulphonate","79770-26-6","VIRKSXLZWWFRIT-UHFFFAOYSA-N",{"$nulls":6},"C37H28N6O9S2",6.77599999999999,0,764.135917996,765.143194448,787.125139076,782.169743554,763.128641544,823.149770912]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",124788,"1-methyl-3-[(1-phenylethyl)phenyl]indan","84255-58-3","AFRNTNXQRVUPKW-UHFFFAOYSA-N",{"$nulls":6},"C24H24O1",6.68299999999999,0,328.182715388,329.18999184,351.171936468,346.216540946,327.175438936,387.196568304]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP2C19;CYP3A4",128705,"2-[[3-[2,4-dihydro-4-[(4-methoxy-2-nitrophenyl)azo]-5-methyl-3-oxo-3H-pyrazol-2-yl]-4-methoxyphenyl]sulphonyl]ethyl acetate","85750-11-4","MXAMPEDYDQZTRQ-UHFFFAOYSA-N",{"$nulls":6},"C22H23N5O10S1",1.744,0,549.116562716,550.123839168,572.105783796,567.150388274,548.109286264,608.130415632]
[{"$nulls":6},"BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group",null,43887,"Toluenediamine","25376-45-8","OBCSAIDCZQSFQH-UHFFFAOYSA-N",{"$nulls":6},"C7H10N2O1",0.637,0,138.07931296,139.086589412,161.06853404,156.113138518,137.072036508,197.093165876]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",100125,"2,4-DB-butyl","6753-24-8","IXXKVXJYFVAQBI-UHFFFAOYSA-N",{"$nulls":6},"C14H18Cl2O4",3.407,0,320.058214476,321.065490928,343.047435556,338.092040034,319.050938024,379.072067392]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP3A4",24768,"2,2',5,5'-Tetrachlorobenzidine","15721-02-5","UXOXUHMFQZEAFR-UHFFFAOYSA-N",{"$nulls":6},"C12H9Cl3N2O1",2.517,0,301.978046058,302.98532251,324.967267138,320.011871616,300.970769606,360.991898974]
[{"$nulls":6},"BTMR1190","Terminal desaturation","CYP3A4",73769,"ACEBROCHOL","514-50-1","NJTAPFKGQYWFQM-UHFFFAOYSA-N",{"$nulls":7},12.105,0,584.186456512,585.193732964,607.175677592,602.22028207,583.17918006,643.200309428]
[{"$nulls":6},"BTMR1150","N-Dealkylation of hydrazine","CYP2C9",63962,"Lodenafil carbonate","398507-55-6","MVYUCRDXZXLFSB-UHFFFAOYSA-N",{"$nulls":6},"C47H74N12O12S2",3.512,0,1062.499057388,1063.50633384,1085.488278468,1080.532882946,1061.491780936,1121.512910304]
[{"$nulls":6},"BTMR1070;BTMR1081","Hydroxylation of heteroalicyclic secondary carbon;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",13261,"6-Benzyloctahydro-1H-pyrrolo[3,4-b]pyridine","128740-14-7","AFYZAHZKOFBVLE-UHFFFAOYSA-N",{"$nulls":6},"C14H20N2O1",1.41699999999999,0,232.15756328,233.164839732,255.14678436,250.191388838,231.150286828,291.171416196]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2B6;CYP2C8;CYP2C9;CYP3A4",85953,"2-Naphthalenecarboxamide, N,N'-(2-chloro-1,4-phenylene)bis[4-[(2-chloro-4-nitrophenyl)azo]-3-hydroxy-","58872-62-1","OPOWLSIIXBYJDA-UHFFFAOYSA-N",{"$nulls":7},10.709,0,830.104329848,831.1116063,853.093550928,848.138155406,829.097053396,889.118182764]
[{"$nulls":6},"BTMR1077;BTMR1081","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",116357,"tropapride","76352-13-1","PCIWCYUKRZFCMF-UHFFFAOYSA-N",{"$nulls":6},"C23H28N2O4",3.69,0,396.204907396,397.212183848,419.194128476,414.238732954,395.197630944,455.218760312]
[{"$nulls":6},"BTMR1070;BTMR1081","Hydroxylation of heteroalicyclic secondary carbon;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2C9;CYP2D6;CYP3A4;CYP2C19",12578,"2-{2-Ethoxy-5-[(4-ethylpiperazin-1-yl)acetyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one","1261351-28-3","XWSVFUHSNIIXMW-UHFFFAOYSA-N",{"$nulls":6},"C25H40N6O4",1.672,0,488.31110382,489.318380272,511.3003249,506.344929378,487.303827368,547.324956736]
[{"$nulls":6},"BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",48457,"a,a,ß,ß-tetrafluoro-2-methyl-4-nitrophenetole","28202-30-4","JHPMFMSCHNLTQM-UHFFFAOYSA-N",{"$nulls":6},"C9H7F4N1O4",4.124,0,269.031120514,270.038396966,292.020341594,287.064946072,268.023844062,328.044973429999]
[{"$nulls":6},"BTMR0052;BTMR1131","O-Dealkylation;O-Aryl dealkylation adjacent to substituted carbon","CYP2D6;CYP3A4",128813,"3-methylbutyl 2,3-dihydro-8-[2-hydroxy-3-[4-(3',4',5'-trimethoxycinnamoyl)-1-piperazinyl]propoxy]-1,4-benzodioxin-5-carboxylate","85851-95-2","BYACLYDBJDQHHY-UHFFFAOYSA-N",{"$nulls":7},3.109,0,614.283945564,615.291222016,637.273166644,632.317771122,613.276669112,673.29779848]
[{"$nulls":6},"BTMR0110","Epoxidation of alkene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",105117,"1H-Pyrrole-2,5-dione, 1,1'-(sulfonyldi-3,1-phenylene)bis-","68555-55-5","RNSJLHIBGRARKK-UHFFFAOYSA-N",{"$nulls":6},"C20H12N2O7S1",0.212,0,424.036521474,425.043797926,447.025742554,442.070347032,423.029245022,483.050374389999]
[{"$nulls":6},"BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP3A4",7589,"Piperidine-1-propanesulphonic acid","1132-60-1","ALDBKVFJKDDXNP-UHFFFAOYSA-N",{"$nulls":6},"C8H17N1O4S1",-0.857,0,223.087828764,224.095105216,246.077049844,241.121654322,222.080552312,282.101681679999]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",128757,"4-{2-[2,5-Dichloro-4-(methylsulfamoyl)phenyl]hydrazinylidene}-N-(2-methylphenyl)-3-oxo-3,4-dihydronaphthalene-2-carboxamide","85776-13-2","IZPPAMDLHRWONQ-UHFFFAOYSA-N",{"$nulls":6},"C25H20Cl2N4O5S1",5.293,0,558.05314593,559.060422382,581.04236701,576.086971488,557.045869478,617.066998846]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP3A4",272,"2-(((2-((2-((2-(((2-Hydroxyethyl)amino)carbonyl)benzoyl)amino)ethyl)(hydroxymethyl)amino)ethyl)amino)carbonyl)benzoic acid","100063-61-4","RAZAKZXSZQNECO-UHFFFAOYSA-N",{"$nulls":6},"C23H28N4O8",1.513,0,488.190713896,489.197990348,511.179934976,506.224539454,487.183437444,547.204566811999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2C9;CYP2C19;CYP3A4",118943,"mofezolac","78967-07-4","DJEIHHYCDCTAAH-UHFFFAOYSA-N",{"$nulls":6},"C19H17N1O6",2,0,355.105587274,356.112863726,378.094808354,373.139412832,354.098310822,414.11944019]
[{"$nulls":6},"BTMR1076;BTMR1075","Hydroxylation of penultimate aliphatic carbon adjacent to aromatic carbon;Hydroxylation of penultimate aliphatic tertiary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2B6;CYP3A4",9067,"2,2'-ethylidenebis(4,6-di-tert-butylphenyl)fluorophosphonite","118337-09-0","MYMKXVFDVQUQLG-UHFFFAOYSA-N",{"$nulls":6},"C30H44F1O3P1",9.968,0,502.301209958,503.30848641,525.290431038,520.335035516,501.293933506,561.315062874]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP3A4",140101,"Trisodium 4-[[1-hydroxy-6-[[[(5-hydroxy-7-sulphonato-2-naphthyl)amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]naphthalene-1-sulphonate","94236-84-7","SUXMCJUIOFWWSN-UHFFFAOYSA-N",{"$nulls":6},"C31H22N4O13S3",1.67699999999999,0,754.034548994,755.041825446,777.023770074,772.068374552,753.027272542,813.04840191]
[{"$nulls":6},"BTMR1041;BTMR1040","Hydroxylation of aromatic carbon para to halide group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2E1;CYP3A4;CYP2A6;CYP2B6;CYP2D6",81229,"2,3',4-Trichlorobiphenyl","55712-37-3","XBBZAULFUPBZSP-UHFFFAOYSA-N",{"$nulls":6},"C12H7Cl3O1",5.422,0,271.956247974,272.963524426,294.945469054,289.990073532,270.948971522,330.970100889999]
[{"$nulls":6},"BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",55112,"[1S-(1a,2a,11ba)]-1,7,8,11b-tetrahydro-1-hydroxy-2-methoxy-11b-methylcyclopenta[7,8]phenanthro[10,1-bc]furan-3,6,9(2H)-trione","3306-52-3","YEIGUXGHHKAURB-UHFFFAOYSA-N",{"$nulls":6},"C20H16O7",0.368999999999999,0,368.089602852,369.096879304,391.078823932,386.12342841,367.0823264,427.103455768]
[{"$nulls":6},"BTMR1070;BTMR1071;BTMR1081","Hydroxylation of heteroalicyclic secondary carbon;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",120611,"mafoprazine","80428-29-1","PHOCQBYGUQPMIB-UHFFFAOYSA-N",{"$nulls":6},"C22H28F1N3O4",2.908,0,417.206384606,418.213661058,440.195605686,435.240210164,416.199108154,476.220237522]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP2D6;CYP3A4",82920,"Tetrasodium 7,7'-(carbonyldiimino)bis[4-hydroxy-3-[(2-methoxy-4-sulphonatophenyl)azo]naphthalene-2-sulphonate]","56878-32-1","KPLLKHIZBMOIRR-UHFFFAOYSA-N",{"$nulls":6},"C35H28N6O18S4",0.232,0,948.034291036,949.041567488,971.023512116,966.068116594,947.027014584,1007.04814395199]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP2D6;CYP3A4",82920,"Tetrasodium 7,7'-(carbonyldiimino)bis[4-hydroxy-3-[(2-methoxy-4-sulphonatophenyl)azo]naphthalene-2-sulphonate]","56878-32-1","KPLLKHIZBMOIRR-UHFFFAOYSA-N",{"$nulls":6},"C35H28N6O18S4",0.232,0,948.034291036,949.041567488,971.023512116,966.068116594,947.027014584,1007.04814395199]
[{"$nulls":6},"BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19;CYP2E1",78524,"N-Benzyl-4-toluidine","5405-15-2","KEVOWRWHMCBERP-UHFFFAOYSA-N",{"$nulls":6},"C14H15N1O1",3.409,0,213.11536411,214.122640562,236.10458519,231.149189668,212.108087658,272.129217026]
[{"$nulls":6},"BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",104603,"N,N-Dimethyl-3-chloroaniline","6848-13-1","CHHCCYVOJBBCIY-UHFFFAOYSA-N",{"$nulls":6},"C8H10Cl1N1O1",2.447,0,171.04509166,172.052368112,194.03431274,189.078917218,170.037815208,230.058944576]
[{"$nulls":6},"BTMR1045;BTMR1046","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2A6;CYP2E1",107992,"Acetamide, N-(2-methoxy-5-methylphenyl)-","6962-44-3","POLMNXCVMYMLSF-UHFFFAOYSA-N",{"$nulls":6},"C10H13N1O3",1.31299999999999,0,195.089543286,196.096819738,218.078764366,213.123368844,194.082266834,254.103396202]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",142945,"Benzenesulfonic acid, 4-amino-3-chloro-","98-35-1","NEECEUZBAHTVIN-UHFFFAOYSA-N",{"$nulls":6},"C6H6Cl1N1O4S1",-1.305,0,222.970606122,223.977882574,245.959827202,241.00443168,221.96332967,281.984459037999]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",81377,"1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-, ethyl ester","55804-66-5","VMJKUPWQKZFFCX-UHFFFAOYSA-N",{"$nulls":6},"C18H19N1O5",2.61399999999999,0,329.126322718,330.13359917,352.115543798,347.160148276,328.119046266,388.140175634]
[{"$nulls":6},"BTMR1070;BTMR1071;BTMR1081","Hydroxylation of heteroalicyclic secondary carbon;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",109025,"BK 34-530","70312-00-4","ZYGBSDBJSDMKLV-UHFFFAOYSA-N",{"$nulls":6},"C21H26N2O2",3.388,0,338.199428092,339.206704544,361.188649172,356.23325365,337.19215164,397.213281007999]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP3A4",59119,"Heptadecane-8-sulfonic acid","360771-57-9","LMLLURWLQBVGGW-UHFFFAOYSA-N",{"$nulls":6},"C17H36O4S1",5.59699999999999,0,336.233430362,337.240706814,359.222651442,354.26725592,335.22615391,395.247283278]
[{"$nulls":6},"BTMR1243","Hydroxylation of alicyclic tertiary carbon","CYP1A2",20177,"hydroquinidine","1435-55-8","LJOQGZACKSYWCH-UHFFFAOYSA-N",{"$nulls":6},"C20H26N2O3",2.064,0,342.194342712,343.201619164,365.183563792,360.22816827,341.18706626,401.208195627999]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP2C8;CYP2C9;CYP3A4",36711,"N-(4,5-dihydro-5-oxo-1-phenyl-1H-pyrazol-3-yl)-N2-(2-methylpropionyl)-N2-octadecyl-L-asparagine","21478-11-5","JLUISDDIQNPTPU-UHFFFAOYSA-N",{"$nulls":6},"C35H56N4O6",9.389,0,628.419985552,629.427262004,651.409206632,646.45381111,627.4127091,687.433838468]
[{"$nulls":6},"BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP2B6",2149,"6-chlorohexan-2-one","10226-30-9","CMDIDTNMHQUVPE-UHFFFAOYSA-N",{"$nulls":6},"C6H11Cl1O2",0.465999999999999,0,150.044757302,151.052033754,173.033978382,168.07858286,149.03748085,209.058610217999]
[{"$nulls":6},"BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP1A2;CYP2C9;CYP2D6;CYP3A4",5552,"Pyridine, 4-[(4-nitrophenyl)methyl]-","1083-48-3","MNHKUCBXXMFQDM-UHFFFAOYSA-N",{"$nulls":6},"C12H10N2O3",1.426,0,230.0691422,231.076418652,253.05836328,248.102967758,229.061865748,289.082995116]
[{"$nulls":6},"BTMR1054;BTMR1075","alpha-Hydroxylation of carbonyl group;Hydroxylation of penultimate aliphatic tertiary carbon","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",100736,"2-[(4-methoxyphenyl)methylene]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one","67800-84-4","FUCFYAOLAKHLBH-UHFFFAOYSA-N",{"$nulls":6},"C18H22O3",3.231,0,286.156894564,287.164171016,309.146115644,304.190720122,285.149618112,345.17074748]
[{"$nulls":6},"BTMR1129","O-Dealkylation of dialkylether","CYP2D6;CYP3A4",107410,"N,N,N,N',N'-pentamethyl-N'-[3-[(tetramethylnonyl)oxy]propyl]-N,N'-trimethylenediammonium dichloride","69089-42-5","YYEIQJIMRNIIAY-UHFFFAOYSA-N",{"$nulls":6},"C13H28O1",5.265,0,200.214015516,201.221291968,223.203236596,218.247841074,199.206739064,259.227868432]
[{"$nulls":6},"BTMR1075;BTMR0053","Hydroxylation of penultimate aliphatic tertiary carbon;Hydroxylation of alkyl methine","CYP2B6;CYP2C9;CYP2D6;CYP3A4",52644,"[Name confidential or not available]","31031-74-0","OVJJILSKYWXGBM-UHFFFAOYSA-N",{"$nulls":6},"C13H19N1O3",1.238,0,237.136493478,238.14376993,260.125714558,255.170319036,236.129217026,296.150346394]
[{"$nulls":6},"BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",121400,"Cabergoline","81409-90-7","KORNTPPJEAJQIU-UHFFFAOYSA-N",{"$nulls":6},"C26H45N5O3",1.32899999999999,0,475.35224035,476.359516802,498.34146143,493.386065908,474.344963898,534.366093266]
[{"$nulls":6},"BTMR1040;BTMR1045;BTMR1046","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group","CYP2B6;CYP2C8;CYP2C9;CYP3A4",137031,"N-[4-[[2-[3-(tert-butyl)-4-hydroxyphenoxy]-1-oxotetradecyl]amino]-5-chloro-2-hydroxyphenyl]-4-chlorobenzamide","93919-53-0","JXFUTXLMVKIKSG-UHFFFAOYSA-N",{"$nulls":6},"C37H48Cl2N2O6",13.012,0,686.288942696,687.296219148,709.278163776,704.322768254,685.281666244,745.302795612]
[{"$nulls":6},"BTMR1027","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",94968,"Dipotassium 3,3'-methylenebisnaphthalene-2-sulphonate","63766-16-5","IEEFKQBMXIUUGX-UHFFFAOYSA-N",{"$nulls":6},"C21H14O7S2",2.956,0,442.018094248,443.0253707,465.007315328,460.051919806,441.010817796,501.031947164]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",94351,"Sodium 2-methyl-4-nitrobenzenesulphonate","63525-22-4","XCSZUHHAYFILGO-UHFFFAOYSA-N",{"$nulls":6},"C7H7N1O6S1",1.186,0,232.999407684,234.006684136,255.988628764,251.033233242,231.992131232,292.013260599999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",62003,"Bis(m-chlorobenzo)hydrazide","38192-14-2","SHOGETHEQFLESV-UHFFFAOYSA-N",{"$nulls":6},"C14H10Cl2N2O3",2.45399999999999,0,324.00684762,325.014124072,346.9960687,342.040673178,322.999571168,383.020700536]
[{"$nulls":6},"BTMR0071","Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4",89011,"2-Cyclopentyl-5,6,7,8-tetrahydro-1-naphthol","60834-82-4","PRXDHKJRAGSLNW-UHFFFAOYSA-N",{"$nulls":6},"C15H20O2",3.068,0,232.14632988,233.153606332,255.13555096,250.180155438,231.139053428,291.160182795999]
[{"$nulls":6},"BTMR1190","Terminal desaturation","CYP2C9;CYP2D6;CYP3A4",39837,"FECLOBUZONE","23111-34-4","OZKQTMYKYQGCME-UHFFFAOYSA-N",{"$nulls":7},6.00099999999999,0,474.134634946,475.141911398,497.123856026,492.168460504,473.127358494,533.148487861999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",112724,"Propanenitrile, 3-[[4-[(2,6-dichloro-4-nitrophenyl)azo]-3-methylphenyl](2-hydroxyethyl)amino]-","72928-16-6","FTGDWORKLZCBFJ-UHFFFAOYSA-N",{"$nulls":6},"C18H17Cl2N5O4",3.251,0,437.065759494,438.073035946,460.054980574,455.099585052,436.058483042,496.07961241]
[{"$nulls":6},"BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2E1;CYP3A4",33623,"Benzo[b]perylene","197-70-6","UXDAAYMFPFYGMU-UHFFFAOYSA-N",{"$nulls":6},"C24H12O1",7.13699999999999,0,316.088815004,317.096091456,339.078036084,334.122640562,315.081538552,375.10266792]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",130745,"buparvaquone","88426-33-9","OMMKCJLAGTXGLC-UHFFFAOYSA-N",{"$nulls":6},"C21H26O4",5.683,0,342.183109312,343.190385764,365.172330392,360.21693487,341.17583286,401.196962228]
[{"$nulls":6},"BTMR1040;BTMR1039","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",115708,"1,2,4,6,7,9-Hexachlorodibenzofuran","75627-02-0","FAHIPPHRJJJQOG-UHFFFAOYSA-N",{"$nulls":6},"C12H2Cl6O2",6.747,0,387.818595564,388.825872016,410.807816644,405.852421122,386.811319112,446.83244848]
[{"$nulls":6},"BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19;CYP2E1",127675,"(phenylmethyl)-4-[(phenylmethyl)phenyl]phenol","85338-47-2","FMUWLBYSIFCENA-UHFFFAOYSA-N",{"$nulls":6},"C26H22O2",6.87099999999999,0,366.161979944,367.169256396,389.151201024,384.195805502,365.154703492,425.17583286]
[{"$nulls":6},"BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP2E1;CYP3A4",122709,"3-Methylphenanthrene","832-71-3","GKYWZUBZZBHZKU-UHFFFAOYSA-N",{"$nulls":6},"C15H12O1",3.743,0,208.088815004,209.096091456,231.078036084,226.122640562,207.081538552,267.10266792]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP2B6;CYP3A4",135602,"[[1-(chloromethyl)-2-(octyloxy)ethoxy]methyl]oxirane","93762-38-0","QJCYYVDJEYLVQG-UHFFFAOYSA-N",{"$nulls":6},"C14H27Cl1O4",2.13,0,294.159787054,295.167063506,317.149008134,312.193612612,293.152510602,353.17363997]
[{"$nulls":6},"BTMR0105","Oxidation of primary alcohol to aldehyde","CYP1A2;CYP2E1;CYP3A4",59487,"2-(2-(2-(2-Phenoxyethoxy)ethoxy)ethoxy)ethanol","36366-93-5","RGRVGOMPHMWMJX-UHFFFAOYSA-N",{"$nulls":6},"C14H20O5",1.163,0,268.13107374,269.138350192,291.12029482,286.164899298,267.123797288,327.144926656]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",9537,"1,3-Isobenzofurandione, 5-(phenylethynyl)-","119389-05-8","UPGRRPUXXWPEMV-UHFFFAOYSA-N",{"$nulls":6},"C16H8O4",3.717,0,264.042258736,265.049535188,287.031479816,282.076084294,263.034982284,323.056111651999]
[{"$nulls":6},"BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP2B6;CYP2C9;CYP2D6;CYP3A4",84383,"Agent QL","57856-11-8","OIQVKKOBTVZIFE-UHFFFAOYSA-N",{"$nulls":7},0.404,0,150.044580702,151.051857154,173.033801782,168.07840626,149.03730425,209.058433617999]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP2E1;CYP3A4",48671,"1-Naphthalenamine, 4-(1-naphthalenylazo)-","2835-61-2","SILZUVHOJDAKAS-UHFFFAOYSA-N",{"$nulls":6},"C20H15N3O1",5.449,0,313.12151213,314.128788582,336.11073321,331.155337688,312.114235678,372.135365045999]
[{"$nulls":6},"BTMR0407","16-Hydroxylation of sterol","CYP3A4","17410;17411","Delmadinone acetate","13698-49-2","CGBCCZZJVKUAMX-UHFFFAOYSA-N",{"$nulls":6},"C23H27Cl1O5",3.257,0,418.154701674,419.161978126,441.143922754,436.188527232,417.147425222,477.16855459]
[{"$nulls":6},"BTMR1129","O-Dealkylation of dialkylether","CYP3A4",126785,"2-((3-(Dodecyloxy)propyl)(2-(2-hydroxyethoxy)ethyl)amino)ethanol","85068-68-4","KKUDUPMJXGXXKK-UHFFFAOYSA-N",{"$nulls":6},"C9H19N1O4",-1.591,0,205.131408098,206.13868455,228.120629178,223.165233656,204.124131646,264.145261013999]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C19;CYP2D6;CYP3A4",94213,"1-Hydroxy-4-((2-methoxyethyl)amino)anthraquinone","63467-00-5","ANAJKKQWLIBRSM-UHFFFAOYSA-N",{"$nulls":6},"C17H15N1O5",1.75199999999999,0,313.09502259,314.102299042,336.08424367,331.128848148,312.087746138,372.108875506]
[{"$nulls":6},"BTMR1190","Terminal desaturation","CYP3A4",20928,"Gamithromycin","145435-72-9","VWAMTBXLZPEDQO-UHFFFAOYSA-N",{"$nulls":6},"C40H74N2O12",2.50299999999999,0,774.524175828,775.53145228,797.513396908,792.558001386,773.516899376,833.538028743999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2E1;CYP3A4",{"$nulls":10},"C12H6Br4O1",4.933,0,481.715216412,482.722492864,504.704437492,499.74904197,480.70793996,540.729069328]
[{"$nulls":6},"BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2C9;CYP3A4",107825,"2,3-Dihydro-6-methyl-4H-1-benzothiopyran-4-one","6948-34-1","BYWVVMGBFKFYMY-UHFFFAOYSA-N",{"$nulls":6},"C10H10O2S1",1.603,0,194.04015029,195.047426742,217.02937137,212.073975848,193.032873838,253.054003205999]
[{"$nulls":6},"BTMR1076;BTMR1077;BTMR0071;BTMR1075","Hydroxylation of penultimate aliphatic carbon adjacent to aromatic carbon;Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Allylic hydroxylation;Hydroxylation of penultimate aliphatic tertiary carbon","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2B6",4156,"[1-(4-ethoxyphenyl)butyl]diethylammonium chloride","10535-87-2","FCLYRXWNSYOOPG-UHFFFAOYSA-N",{"$nulls":6},"C22H31N1O2",4.632,0,341.235479242,342.242755694,364.224700322,359.2693048,340.22820279,400.249332158]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",100090,"TALMETACIN","67489-39-8","XYRIRLDHOQSNLW-UHFFFAOYSA-N",{"$nulls":6},"C27H20Cl1N1O7",5.00899999999999,0,505.0928297,506.100106152,528.08205078,523.126655258,504.085553248,564.106682616]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",41613,"11H-indeno[1,2-b]quinoline","243-51-6","KUZOQBPSADEASZ-UHFFFAOYSA-N",{"$nulls":6},"C16H11N1O1",3.481,0,233.084063982,234.091340434,256.073285062,251.11788954,232.07678753,292.097916898]
[{"$nulls":6},"BTMR0042","N-Hydroxylation of primary arylamine","CYP1A2;CYP2B6;CYP3A4",58721,{"$nulls":10},1.76499999999999,0,251.099154018,252.10643047,274.088375098,269.132979576,250.091877566,310.113006934]
[{"$nulls":6},"BTMR1040;BTMR1045","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of benzene on carbon ortho to electron donating group","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",68687,"2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methoxyphenyl)-3-oxobutyramide]","4531-49-1","VTGOEJALMFECDQ-UHFFFAOYSA-N",{"$nulls":6},"C34H30Cl2N6O7",6.838,0,704.15530278,705.162579232,727.14452386,722.189128338,703.148026328,763.169155696]
[{"$nulls":6},"BTMR1040;BTMR1045","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of benzene on carbon ortho to electron donating group","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",68687,"2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methoxyphenyl)-3-oxobutyramide]","4531-49-1","VTGOEJALMFECDQ-UHFFFAOYSA-N",{"$nulls":6},"C34H30Cl2N6O7",6.838,0,704.15530278,705.162579232,727.14452386,722.189128338,703.148026328,763.169155696]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",94071,"Disodium 7-[(4-amino-5-methoxy-o-tolyl)azo]naphthalene-1,3-disulphonate","6341-28-2","JLVALQOIIVGPBD-UHFFFAOYSA-N",{"$nulls":6},"C18H17N3O8S2",1.51199999999999,0,467.045705994,468.052982446,490.034927074,485.079531552,466.038429542,526.05955891]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",143543,"2-(2,4-bis(1,1-dimethylethyl)phenoxy)-N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-hexanamide","99141-89-6","SKVLTVVEHFKQNY-UHFFFAOYSA-N",{"$nulls":7},7.18,0,489.26458648,490.271862932,512.25380756,507.298412038,488.257310028,548.278439396]
[{"$nulls":6},"BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2D6",72672,"1-[bis(benzyloxy)phosphinoyl]-2-methylisothiourea","50725-10-5","HYYSESVWZMNWMZ-UHFFFAOYSA-N",{"$nulls":6},"C16H19N2O4P1S1",3.271,0,366.080314328,367.08759078,389.069535408,384.114139886,365.073037876,425.094167244]
[{"$nulls":6},"BTMR1145","N-Dealkylation of mixed tertiary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",1562,"Rufloxacin","101363-10-4","NJCJBUHJQLFDSW-UHFFFAOYSA-N",{"$nulls":6},"C17H18F1N3O4S1",3.48899999999999,0,379.100205016,380.107481468,402.089426096,397.134030574,378.092928564,438.114057932]
[{"$nulls":6},"BTMR0071","Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4",121424,"LOMEVACTONE","81478-25-3","QSAFSJAOPPHPTK-UHFFFAOYSA-N",{"$nulls":6},"C18H17Cl1O3",3.582,0,316.086622114,317.093898566,339.075843194,334.120447672,315.079345662,375.10047503]
[{"$nulls":6},"BTMR1187","Formation of imminium ion from N-substituted piperidine","CYP2C19;CYP3A4",118969,"Beta-hydroxy-3-methylfentanyl","78995-14-9","FRPRNNRJTCONEC-UHFFFAOYSA-N",{"$nulls":6},"C23H29N2O2",3.369,1,365.222903188,366.23017964,388.212124268,383.256728746,364.215626736,424.236756104]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",1687,"Dibenzothiophene 5,5-dioxide","1016-05-3","IKJFYINYNJYDTA-UHFFFAOYSA-N",{"$nulls":6},"C12H8O3S1",2.508,0,232.019414846,233.026691298,255.008635926,250.053240404,231.012138394,291.033267762]
[{"$nulls":6},"BTMR1189","Formation of iminium from pyrrolidine ring","CYP2B6",22679,"relcovaptan","150375-75-0","CEBYCSRFKCEUSW-UHFFFAOYSA-N",{"$nulls":6},"C28H26Cl2N3O7S1",3.787,2,618.086851352,619.094127804,641.076072432,636.12067691,617.0795749,677.100704268]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4","143311;143310;143846","Rhodamine 6G;Rhodamine 6G- parent","989-38-8;NOCAS_43843","IWWWBRIIGAXLCJ-UHFFFAOYSA-N",{"$nulls":6},"C28H30N2O4",7.418,0,458.22055746,459.227833912,481.20977854,476.254383018,457.213281008,517.234410375999]
[{"$nulls":6},"BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",74822,"Medroxyprogesterone","520-85-4","FRQMUZJSZHZSGN-UHFFFAOYSA-N",{"$nulls":6},"C22H32O4",2.836,0,360.230059504,361.237335956,383.219280584,378.263885062,359.222783052,419.24391242]
[{"$nulls":6},"BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2C9;CYP2D6;CYP3A4",15034,"SETIPAFANT","132418-35-0","DDJKTQDAEYPACV-UHFFFAOYSA-N",{"$nulls":6},"C26H23Cl1N6O3S1",5.18599999999999,0,534.124087096,535.131363548,557.113308176,552.157912654,533.116810644,593.137940012]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C9;CYP2C19;CYP3A4",56654,"Amisulpride-met 18 -388","342635-34-1","OFFUIJBSGLDLGX-UHFFFAOYSA-N",{"$nulls":6},"C15H20N2O9S1",-0.46,0,404.08895097,405.096227422,427.07817205,422.122776528,403.081674518,463.102803886]
[{"$nulls":6},"BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",106886,"Benzenesulfonamide, N-(4-aminophenyl)-4-methyl-N-(phenylmethyl)-","68957-37-9","KICSZWPFAXOJMY-UHFFFAOYSA-N",{"$nulls":6},"C20H20N2O3S1",4.202,0,368.11946325,369.126739702,391.10868433,386.153288808,367.112186798,427.133316165999]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",115583,"Anisyl propionate","7549-33-9","YWIJRJQYADFRTL-UHFFFAOYSA-N",{"$nulls":6},"C11H14O4",0.987,0,210.089208928,211.09648538,233.078430008,228.123034486,209.081932476,269.103061843999]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C9;CYP2C19;CYP3A4",68791,null,"455-24-3","SWKPKONEIZGROQ-UHFFFAOYSA-N",{"$nulls":6},"C8H5F3O3",2.156,0,206.01907862,207.026355072,229.0082997,224.052904178,205.011802168,265.032931536]
[{"$nulls":6},"BTMR0054","Hydroxylation of methyl carbon adjacent to aliphatic ring","CYP3A4",12762,"PENTAERYTHRITYL TET- RAABIETATE","127-23-1","BQSWWPVLPPRSPJ-UHFFFAOYSA-N",{"$nulls":6},"C85H124O9",24.1779999999999,0,1288.924535548,1289.931812,1311.913756628,1306.958361106,1287.917259096,1347.938388464]
[{"$nulls":6},"BTMR0071;BTMR1077","Allylic hydroxylation;Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP2C19;CYP3A4",84725,"Matairesinol","580-72-3","MATGKVZWFZHCLI-UHFFFAOYSA-N",{"$nulls":6},"C20H22O7",2.114,0,374.136553044,375.143829496,397.125774124,392.170378602,373.129276592,433.15040596]
[{"$nulls":6},"BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",118646,"Mebrofenin","78266-06-5","MHPZZZZLAQGTHT-UHFFFAOYSA-N",{"$nulls":6},"C15H19Br1N2O6",0.306,0,402.042649248,403.0499257,425.031870328,420.076474806,401.035372796,461.056502164]
[{"$nulls":6},"BTMR0071","Allylic hydroxylation","CYP1A2;CYP2B6;CYP2D6;CYP3A4",76934,{"$nulls":9},"C14H18O1",3.549,0,202.135765196,203.143041648,225.124986276,220.169590754,201.128488744,261.149618112]
[{"$nulls":6},"BTMR1027","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",119183,"Trisodium 4-amino-5-hydroxy-3-[[4-[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]phenyl]azo]-6-[(4-sulphonato-1-naphthyl)azo]naphthalene-2,7-disulphonate","79135-92-5","PQIDWQYNVRMRTE-UHFFFAOYSA-N",{"$nulls":6},"C36H28N8O13S3",1.89599999999999,0,876.093795226,877.101071678,899.083016306,894.127620784,875.086518774,935.107648142]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2D6;CYP3A4",5886,"9,10-Anthracenedione, 1-(cyclohexylamino)-","1096-48-6","BWQIGAJDKXZJTG-UHFFFAOYSA-N",{"$nulls":6},"C20H19N1O3",4.176,0,321.136493478,322.14376993,344.125714558,339.170319036,320.129217026,380.150346394]
[{"$nulls":6},"BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2",119324,"6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-3,7-dimethyl-5H-thiazolo[3,2-a]pyrimidin-5-one","79449-97-1","SZNOIYDSLZNPKL-UHFFFAOYSA-N",{"$nulls":6},"C23H34N4O2S1",2.30499999999999,0,430.240247098,431.24752355,453.229468178,448.274072656,429.232970646,489.254100013999]
[{"$nulls":6},"BTMR1190","Terminal desaturation","CYP3A4",137560,"2'-Deoxy-N-(2-methyl-1-oxopropyl)-5'-O-(9-phenyl-9H-xanthen-9-yl)guanosine","93966-63-3","XOGFMGILOQRERI-UHFFFAOYSA-N",{"$nulls":7},4.281,0,597.25873389,598.266010342,620.24795497,615.292559448,596.251457438,656.272586805999]
[{"$nulls":6},"BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP3A4",115836,"Dibenzyl oxalate","7579-36-4","ZYZXGWGQYNTGAU-UHFFFAOYSA-N",{"$nulls":6},"C16H14O5",2.968,0,286.084123548,287.0914,309.073344628,304.117949106,285.076847096,345.097976464]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",41046,"9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis[(4-methylphenyl)amino]-","23941-48-2","OZQQAZPMNWJRDQ-UHFFFAOYSA-N",{"$nulls":6},"C28H22N2O5",3.304,0,466.152871824,467.160148276,489.142092904,484.186697382,465.145595372,525.16672474]
[{"$nulls":6},"BTMR1068;BTMR1067","Hydroxylation of alicyclic secondary carbon","CYP2C9;CYP2C19;CYP3A4",80296,"3,3-dimethyl-8,9-dinorbornan-2-yl benzoate","55066-54-1","CFCOHOJKZGUZDZ-UHFFFAOYSA-N",{"$nulls":6},"C17H22O3",3.528,0,274.156894564,275.164171016,297.146115644,292.190720122,273.149618112,333.17074748]
[{"$nulls":6},"BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP3A4;CYP2D6","94352;37930","[S-(R*,S*)]-a-[2-(dimethylamino)-1-methylethyl]-a-phenylphenethyl alcohol hydrochloride;a-[2-(dimethylamino)-1-methylethyl]-a-phenylphenethyl alcohol hydrochloride","63526-63-6;2214-28-0","INTCGJHAECYOBW-UHFFFAOYSA-N",{"$nulls":6},"C19H25N1O2",3.4,0,299.18852905,300.195805502,322.17775013,317.222354608,298.181252598,358.202381965999]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",33731,"perlapine","1977-11-03","PWRPUAKXMQAFCJ-UHFFFAOYSA-N",{"$nulls":6},"C19H21N3O1",3,0,307.168462322,308.175738774,330.157683402,325.20228788,306.16118587,366.182315237999]
[{"$nulls":6},"BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",69518,"[Name confidential or not available]","4692-38-0","DBHURVUQYKEAIL-UHFFFAOYSA-N",{"$nulls":6},"C38H43N3O1",9.408,0,557.340613026,558.347889478,580.329834106,575.374438584,556.333336574,616.354465941999]
[{"$nulls":6},"BTMR1091;BTMR1071;BTMR0071","Allylic hydroxylation;Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2C9;CYP2C19;CYP2B6;CYP2D6;CYP3A4",76366,"trans-(±)-(3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-ylidene)malononitrile","52927-74-9","QBYYWAACEVWMKS-UHFFFAOYSA-N",{"$nulls":6},"C20H23N3O3",0.747,0,353.173941626,354.181218078,376.163162706,371.207767184,352.166665174,412.187794541999]
[{"$nulls":6},"BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4;CYP2D6",21165,"[Name confidential or not available]","14615-72-6","CHUAMRVJSRBRHT-UHFFFAOYSA-N",{"$nulls":6},"C21H18O4",4.562,0,334.120509056,335.127785508,357.109730136,352.154334614,333.113232604,393.134361972]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",56117,{"$nulls":9},"C8H8N2O5",-0.686,0,212.043321376,213.050597828,235.032542456,230.077146934,211.036044924,271.057174292]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",140036,"Pentasodium 5-[[4-[[3-[[[[4-[(3-carboxylato-4-oxidophenyl)azo]phenyl]amino]carbonyl]amino]benzoyl]amino]-5-methoxy-2-tolyl]azo]-2-oxido-3-sulphonatobenzoate","94231-86-4","BCGNVFSZGGPZGU-UHFFFAOYSA-N",{"$nulls":6},"C36H29N7O13S1",6.157,0,799.154404788,800.16168124,822.143625868,817.188230346,798.147128336,858.168257704]
[{"$nulls":6},"BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2E1",336,"Sodium heptadecanoate","1002-82-0","KEMQGTRYUADPNZ-UHFFFAOYSA-N",{"$nulls":6},"C17H34O3",6.265,0,286.250794948,287.2580714,309.240016028,304.284620506,285.243518496,345.264647864]
[{"$nulls":6},"BTMR1077;BTMR1079","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Hydroxylation of carbon adjacent to halogen","CYP1A2;CYP2D6;CYP3A4;CYP2E1",64267,{"$nulls":10},-0.811,0,200.01010315,201.017379602,222.99932423,218.043928708,199.002826698,259.023956066]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9",42286,"hexaprofen","24645-20-3","YTUMWOBUZOYYJQ-UHFFFAOYSA-N",{"$nulls":6},"C15H20O3",4.029,0,248.1412445,249.148520952,271.13046558,266.175070058,247.133968048,307.155097416]
[{"$nulls":6},"BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2C9;CYP2C19;CYP3A4","78519;78520","Etonogestrel","54048-10-1","GCKFUYQCUCGESZ-UHFFFAOYSA-N",{"$nulls":6},"C22H28O3",2.58799999999999,0,340.203844756,341.211121208,363.193065836,358.237670314,339.196568304,399.217697672]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2C19;CYP2D6;CYP3A4",88570,"pinacidil","60560-33-0","IVVNZDGDKPTYHK-UHFFFAOYSA-N",{"$nulls":6},"C13H19N5O1",1.601,0,261.158960278,262.16623673,284.148181358,279.192785836,260.151683826,320.172813193999]
[{"$nulls":6},"BTMR1190","Terminal desaturation","CYP3A4",78110,"Triisononyl trimellitate","53894-23-8","YPDXSCXISVYHOB-UHFFFAOYSA-N",{"$nulls":6},"C36H58O6",13.42,0,586.423339576,587.430616028,609.412560656,604.457165134,585.416063124,645.437192492]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",68734,"Ethanol, 2,2'-[[3-chloro-4-[(4-nitrophenyl)azo]phenyl]imino]bis-","4540-00-5","ZVROYWXEJXXQGA-UHFFFAOYSA-N",{"$nulls":6},"C16H17Cl1N4O5",2.043,0,380.088747394,381.096023846,403.077968474,398.122572952,379.081470942,439.102600309999]
[{"$nulls":6},"BTMR1047;BTMR1040","Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2C19;CYP2E1",133794,"4-Bromo-2-chloro-6-methylanisole","91506-05-7","YSTRJVIMBHPGBW-UHFFFAOYSA-N",{"$nulls":6},"C8H8Br1Cl1O2",3.17699999999999,0,249.939620106,250.946896558,272.928841186,267.973445664,248.932343654,308.953473021999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2C9;CYP2C19;CYP3A4",128867,"3-[(4-amino-2-methoxyphenyl)azo]-4-hydroxybenzenesulphonic acid","85895-92-7","DVSWTSKTEJCCAB-UHFFFAOYSA-N",{"$nulls":6},"C13H13N3O6S1",-0.870999999999999,0,339.052505896,340.059782348,362.041726976,357.086331454,338.045229444,398.066358812]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP3A4",68426,"2,2'-[[2,4,6-trihydroxy-5-(1-oxobutyl)-1,3-phenylene]bis(methylene)]bis[3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)cyclohexa-2,5-dien-1-one","4482-83-1","ITZJGEQHKTVTOX-UHFFFAOYSA-N",{"$nulls":6},"C36H44O13",-0.212,0,684.278191468,685.28546792,707.267412548,702.312017026,683.270915016,743.292044384]
[{"$nulls":6},"BTMR1034;BTMR1045","O-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C9;CYP2C19;CYP3A4;CYP2D6",19402,"N,N-dibutylphenethylamine hydrochloride","14180-18-8","LEHSOUZQZPUDEC-UHFFFAOYSA-N",{"$nulls":6},"C16H27N1O1",4.225,0,249.209264494,250.216540946,272.198485574,267.243090052,248.201988042,308.22311741]
[{"$nulls":6},"BTMR0071;BTMR0403","Allylic hydroxylation;6-Hydroxylation of sterol","CYP1A2;CYP2C19;CYP2D6;CYP3A4;CYP2C8;CYP2C9",59281,"3-hydroxy-2-methoxyestra-1,3,5(10)-trien-17-one","362-08-3","WHEUWNKSCXYKBU-UHFFFAOYSA-N",{"$nulls":6},"C19H24O4",1.87499999999999,0,316.167459248,317.1747357,339.156680328,334.201284806,315.160182796,375.181312164]
[{"$nulls":6},"BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4",72742,"Cymarin","508-77-0","XQCGNURMLWFQJR-UHFFFAOYSA-N",{"$nulls":6},"C30H44O10",1.59,0,564.293447608,565.30072406,587.282668688,582.327273166,563.286171156,623.307300524]
[{"$nulls":6},"BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",75018,"2-(2,4-dichlorophenoxy)-1-(1H-imidazol-1-yl)-4,4-dimethylpentan-3-one monohydrochloride","52130-69-5","JDSGUKVHXNGRIP-UHFFFAOYSA-N",{"$nulls":6},"C16H18Cl2N2O3",3.32799999999999,0,356.069447876,357.076724328,379.058668956,374.103273434,355.062171424,415.083300792]
[{"$nulls":6},"BTMR1068","Hydroxylation of alicyclic secondary carbon","CYP3A4",47830,"2,3-dihydro-2-oxobenzoxazole-6-sulphonyl chloride","27685-90-1","IBHCNMJSVDRBSY-UHFFFAOYSA-N",{"$nulls":6},"C7H10Cl1N1O5S1",0.593999999999999,0,254.99682087,256.004097322,277.98604195,273.030646428,253.989544418,314.010673786]
[{"$nulls":6},"BTMR1189","Formation of iminium from pyrrolidine ring","CYP2B6",114553,"2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetamide","74467-63-3","QBDZSPPNNATJJA-UHFFFAOYSA-N",{"$nulls":6},"C13H17N2O2",1.918,1,233.129002804,234.136279256,256.118223884,251.162828362,232.121726352,292.14285572]
[{"$nulls":6},"BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",13373,"Clofencet","129025-54-3","PIZCXVUFSNPNON-UHFFFAOYSA-N",{"$nulls":7},4.003,0,276.030169878,277.03744633,299.019390958,294.063995436,275.022893426,335.044022794]
[{"$nulls":6},"BTMR1074","Hydroxylation of penultimate aliphatic secondary carbon","CYP2C8;CYP2D6;CYP3A4",93359,"2-[3-[2-(2,4-di-tert-pentyl)phenoxy]butyrylamino]phenyl]-1-[N-(2-methoxyphenyl)carbamoyl]-2-oxoethyl acetate","63059-53-0","OPZPPMXBESQJPI-UHFFFAOYSA-N",{"$nulls":6},"C38H48N2O8",7.79199999999999,0,660.341066516,661.348342968,683.330287596,678.374892074,659.333790064,719.354919432]
[{"$nulls":6},"BTMR1063","Hydroxylation of acyclic aliphatic secondary carbon","CYP1A2;CYP2B6;CYP2C9;CYP3A4",44908,"ENECADIN","259525-01-4","SZSHJTJCJOWMHM-UHFFFAOYSA-N",{"$nulls":6},"C21H28F1N3O2",3.638,0,373.216555366,374.223831818,396.205776446,391.250380924,372.209278914,432.230408282]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",102498,"Methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, tetracosa-µ-oxododecaoxo[µ12-[phosphato(3-)-O:O:O:O':O':O':O'':O'':O'':O''':O''':O''']]dodecatungstate(3-) (3:1)","68132-90-1","KYIYCORAAZZHSA-UHFFFAOYSA-N",{"$nulls":6},"C23H26N2O1",4.619,0,346.204513472,347.211789924,369.193734552,364.23833903,345.19723702,405.218366387999]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP2C8;CYP3A4",96524,"1,4-Benzenediol, ditetradecyl-","64654-06-4","LHNGROZNMQUJLP-UHFFFAOYSA-N",{"$nulls":6},"C34H62O3",14.481,0,518.469895844,519.477172296,541.459116924,536.503721402,517.462619392,577.48374876]
[{"$nulls":6},"BTMR0400;BTMR1055","4-Hydroxylation of sterol;Hydroxylation of carbon alpha to conjugated carbonyl","CYP3A4",90479,"6a,9-difluoro-11ß,21-dihydroxy-16a-methylpregna-1,4-diene-3,20-dione 21-hexanoate","61618-92-6","OZZXICRREQZMOQ-UHFFFAOYSA-N",{"$nulls":6},"C28H38F2O6",4.257,0,508.263645336,509.270921788,531.252866416,526.297470894,507.256368884,567.277498252]
[{"$nulls":6},"BTMR1077;BTMR0071","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",47644,"4-[2-[(phenylmethyl)amino]propyl]- Phenol","27566-05-8","OUKACZRGSBUQSG-UHFFFAOYSA-N",{"$nulls":6},"C16H19N1O2",2.692,0,257.141578858,258.14885531,280.130799938,275.175404416,256.134302406,316.155431773999]
[{"$nulls":6},"BTMR1071","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2",61162,"4-Anilinopiperidine-4-carboxamide","37603-23-9","WAIIZELGDHTPRX-UHFFFAOYSA-N",{"$nulls":6},"C12H17N3O2",1.623,0,235.132076814,236.139353266,258.121297894,253.165902372,234.124800362,294.14592973]
[{"$nulls":6},"BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP2C9;CYP3A4","4350;4349","Cefalexin","105879-42-3","ZAIPMKNFIOOWCQ-UHFFFAOYSA-N",{"$nulls":6},"C16H17N3O5S1",-3.205,0,363.088891404,364.096167856,386.078112484,381.122716962,362.081614952,422.102744319999]
[{"$nulls":6},"BTMR1032","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",37155,"Metapramine","21730-16-5","YXVZOBVWVRFPTE-UHFFFAOYSA-N",{"$nulls":6},"C16H18N2O1",2.972,0,254.141913216,255.149189668,277.131134296,272.175738774,253.134636764,313.155766131999]
[{"$nulls":6},"BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2D6;CYP3A4",110184,"2-isobutylaniline","71182-59-7","UCDCWSBXWOGCKR-UHFFFAOYSA-N",{"$nulls":6},"C10H15N1O1",2.566,0,165.11536411,166.122640562,188.10458519,183.149189668,164.108087658,224.129217026]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",112054,"Disodium 4-[(chloroacetyl)amino]-2-[[1-(2,5-dichloro-4-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]benzenesulphonate","72379-42-1","FOQIQLBLNGVOLA-UHFFFAOYSA-N",{"$nulls":6},"C18H14Cl3N5O9S2",0.392999999999999,0,612.929851668,613.93712812,635.919072748,630.963677226,611.922575216,671.943704584]
[{"$nulls":6},"BTMR1035;BTMR1047","p-Hydroxylation of monosubstituted benzene;Hydroxylation of benzene on carbon para to electron donating group","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",87292,"Carfentanil","59708-52-0","QNOCWUIBPDQUAP-UHFFFAOYSA-N",{"$nulls":6},"C25H31N1O4",3.088,0,409.225308482,410.232584934,432.214529562,427.25913404,408.21803203,468.239161398]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",88002,"Cyano(3-phenoxyphenyl)methyl 3,3-dimethylspiro[cyclopropane-1,1'-[1H]indene]-2-carboxylate","60148-52-9","CWUDZUQQZDXUHF-UHFFFAOYSA-N",{"$nulls":6},"C28H23N1O4",5.047,0,437.162708226,438.169984678,460.151929306,455.196533784,436.155431774,496.176561142]
[{"$nulls":6},"BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP3A4",138279,"Nonyl 2-(4-chloro-2-methylphenoxy)propionate","94043-04-6","VMZHHUIAVZRZKL-UHFFFAOYSA-N",{"$nulls":6},"C19H27Cl1O3",6.843,0,338.164872434,339.172148886,361.154093514,356.198697992,337.157595982,397.17872535]
[{"$nulls":6},"BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4",96618,"Potassium hexadecylbenzenesulphonate","64716-00-3","CTIFKKWVNGEOBU-UHFFFAOYSA-N",{"$nulls":6},"C22H38O4S1",8.866,0,398.249080426,399.256356878,421.238301506,416.282905984,397.241803974,457.262933342]
[{"$nulls":6},"BTMR1047;BTMR1037;BTMR1039;BTMR1040","Hydroxylation of benzene on carbon para to electron donating group;O-Hydroxylation of phenol;Hydroxylation of aromatic carbon meta to halide group;Hydroxylation of aromatic carbon ortho to halide group","CYP3A4",99345,"19-Bromoaplysiatoxin","66648-18-8","ROBFGVBAIQEQFW-UHFFFAOYSA-N",{"$nulls":6},"C32H46Br2O11",5.426,0,764.140688092,765.147964544,787.129909172,782.17451365,763.13341164,823.154541008]
[{"$nulls":6},"BTMR1032","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C19;CYP2D6;CYP3A4",43645,{"$nulls":9},"C8H6N2O1",0.889,0,146.048012832,147.055289284,169.037233912,164.08183839,145.04073638,205.061865748]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP3A4",139280,"N-[[[2,5-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]amino]carbonyl]-2,6-difluorobenzamide","94157-92-3","SJBKMIIWYQKNKW-UHFFFAOYSA-N",{"$nulls":6},"C19H14F8N2O4",4.23499999999999,0,486.082582548,487.089859,509.071803628,504.116408106,485.075306096,545.096435463999]
[{"$nulls":6},"BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP3A4",143712,"N-[14-methyl-3,6,9,12-tetrakis(2-methylallyl)-3,6,9,12-tetraazapentadec-14-en-1-yl]nonan-1-amide","99670-32-3","QZLFJNMNTNWCEG-UHFFFAOYSA-N",{"$nulls":6},"C33H63N5O1",4.83199999999999,0,545.503261686,546.510538138,568.492482766,563.537087244,544.495985234,604.517114602]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",40657,"Benzenemethanol, 4-(phenylamino)-.alpha.,.alpha.-bis[4-(phenylamino)phenyl]-","23681-60-9","QIVYWOAVUUJDEC-UHFFFAOYSA-N",{"$nulls":6},"C37H31N3O2",8.41199999999999,0,549.241627262,550.248903714,572.230848342,567.27545282,548.23435081,608.255480178]
[{"$nulls":6},"BTMR1070;BTMR1081","Hydroxylation of heteroalicyclic secondary carbon;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2C19",81891,"ROPITOIN","56079-81-3","QAKVGHCHHKKDBQ-UHFFFAOYSA-N",{"$nulls":6},"C30H33N3O4",4.785,0,499.247106566,500.254383018,522.236327646,517.280932124,498.239830114,558.260959482]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP3A4",121190,"9,10-Anthracenedione, 1-[(7-oxo-7H-benz[de]anthracen-3-yl)amino]-","81-94-7","IYIHHRQMVJYLAX-UHFFFAOYSA-N",{"$nulls":6},"C31H17N1O4",6.65199999999999,0,467.115758034,468.123034486,490.104979114,485.149583592,466.108481582,526.129610949999]
[{"$nulls":6},"BTMR1071;BTMR1054","Hydroxylation of heteroalicyclic secondary carbon;alpha-Hydroxylation of carbonyl group","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",14291,"2-(3,4-Dichlorophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one","13124-17-9","NPLZMVKJNPOHRL-UHFFFAOYSA-N",{"$nulls":6},"C10H8Cl2N2O2",2.167,0,257.996282936,259.003559388,280.985504016,276.030108494,256.989006484,317.010135851999]
[{"$nulls":6},"BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",78969,"1-(Mesitylen-2-sulfonyl)-1H-1,2,4-triazole","54230-59-0","XNKYPZJMRHXJJQ-UHFFFAOYSA-N",{"$nulls":6},"C11H13N3O3S1",0.638999999999999,0,267.067762036,268.075038488,290.056983116,285.101587594,266.060485584,326.081614951999]
[{"$nulls":6},"BTMR1045;BTMR1040","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2A6;CYP2B6;CYP2E1",64379,"1-(dichloromethyl)-3-fluorobenzene","402-64-2","MVRCPAOYPLZMLB-UHFFFAOYSA-N",{"$nulls":6},"C7H5Cl2F1O1",2.654,0,193.9701484,194.977424852,216.95936948,212.003973958,192.962871948,252.984001316]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2C9;CYP2C19;CYP3A4",28028,"N-(2,4-dinitrophenyl)-L-valine","1694-97-9","AYLCDVYHZOZQKM-UHFFFAOYSA-N",{"$nulls":6},"C11H13N3O7",0.147999999999999,0,299.075349786,300.082626238,322.064570866,317.109175344,298.068073334,358.089202701999]
[{"$nulls":6},"BTMR1190","Terminal desaturation","CYP1A2;CYP2C9;CYP2D6;CYP3A4",1828,"[Name confidential or not available]","101917-66-2","XVOKUMIPKHGGTN-UHFFFAOYSA-N",{"$nulls":6},"C15H17N3O3",2.367,0,287.126991434,288.134267886,310.116212514,305.160816992,286.119714982,346.140844349999]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",82153,"1-(4-Phenoxyphenyl)butane-1,3-dione","56290-49-4","XDGMOBFJXPWPNT-UHFFFAOYSA-N",{"$nulls":6},"C16H14O4",3.449,0,270.089208928,271.09648538,293.078430008,288.123034486,269.081932476,329.103061843999]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP2C9;CYP2D6;CYP3A4",83888,"11-bromovincamine","57475-17-9","WYIJGAVIVKPUGJ-UHFFFAOYSA-N",{"$nulls":6},"C21H25Br1N2O4",3.145,0,448.0997702,449.107046652,471.08899128,466.133595758,447.092493748,507.113623116]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",137232,"[2-(acryloyloxy)-1-methylethyl]benzyldimethylammonium chloride","93941-91-4","UMEJHAQPOOMUIF-UHFFFAOYSA-N",{"$nulls":6},"C15H21N1O3",1.722,0,263.152143542,264.159419994,286.141364622,281.1859691,262.14486709,322.165996458]
[{"$nulls":6},"BTMR1040;BTMR1039","Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP3A4",99332,"3'-methylsulfonyl-2 , 2' , 4 , 5 , 5'-pentachlorobiphenyl","66640-60-6","PYZHICPTPGJNJA-UHFFFAOYSA-N",{"$nulls":6},"C13H7Cl5O3S1",6.187,0,417.855853364,418.863129816,440.845074444,435.889678922,416.848576912,476.869706279999]
[{"$nulls":6},"BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",78640,"4-Chloro-1-hydroxy-2-naphthoic acid","5409-15-4","XRWGZDGUXYNIOS-UHFFFAOYSA-N",{"$nulls":6},"C11H7Cl1O4",2.276,0,238.003286414,239.010562866,260.992507494,256.037111972,236.996009962,297.017139329999]
[{"$nulls":6},"BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C9;CYP2D6",136922,"Ethyl (2-methylphenoxy)acetate","93917-68-1","NHFQSFIBSJPLIW-UHFFFAOYSA-N",{"$nulls":6},"C11H14O4",1.883,0,210.089208928,211.09648538,233.078430008,228.123034486,209.081932476,269.103061843999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2E1;CYP3A4",38932,"Phenylacetyl bromide","22535-03-1","IAKFGFQVHBKCAS-UHFFFAOYSA-N",{"$nulls":6},"C8H7Br1O2",0.567,0,213.962942364,214.970218816,236.952163444,231.996767922,212.955665912,272.97679528]
[{"$nulls":6},"BTMR1037","O-Hydroxylation of phenol","CYP1A2;CYP2A6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",79233,"Phenol, 4-[(2-nitrophenyl)amino]-","54381-08-7","HSDSBIUUVWRHTM-UHFFFAOYSA-N",{"$nulls":6},"C12H10N2O4",3.33299999999999,0,246.06405682,247.071333272,269.0532779,264.097882378,245.056780368,305.077909736]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP3A4",117435,"DIDEMNIN B","77327-05-0","KYHUYMLIVQFXRI-UHFFFAOYSA-N",{"$nulls":6},"C57H89N7O16",2.905,0,1127.636579838,1128.64385629,1150.625800918,1145.670405396,1126.629303386,1186.650432754]
[{"$nulls":6},"BTMR1141;BTMR1140","N-Dealkylation of secondary arylalkylamine;N-Dealkylation of acyclic secondary amine","CYP1A2;CYP2C19;CYP2D6;CYP3A4;CYP2B6;CYP2C8;CYP2C9",128475,"Diethyl (2-(1-naphthylamino)ethyl)phosphonate","85665-68-5","TWRSIHFMRALFNP-UHFFFAOYSA-N",{"$nulls":6},"C6H13O4P1",0.163,0,180.055145386,181.062421838,203.044366466,198.088970944,179.047868934,239.068998302]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",76006,"[1,1'-Biphenyl]-4-carbonitrile, 4'-butoxy-","52709-87-2","KPQVQWUNELODQE-UHFFFAOYSA-N",{"$nulls":6},"C17H17N1O2",2.856,0,267.125928794,268.133205246,290.115149874,285.159754352,266.118652342,326.139781709999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2E1;CYP3A4",124781,"4-ethyl-1,2-bis(1-phenylethyl)benzene","84255-49-2","HIWZLNTZYOZWBH-UHFFFAOYSA-N",{"$nulls":6},"C24H26O1",5.775,0,330.198365452,331.205641904,353.187586532,348.23219101,329.191089,389.212218368]
[{"$nulls":6},"BTMR1072","Hydroxylation of antepenultimate aliphatic secondary carbon","CYP2E1","15283;72439;79295","Octadeca-9-cis, 11-trans, 13-trans-trienoic acid;(9E,11Z,13E)-9,11,13-octadecatrienoic acid;(9E,11E,13E)-9,11,13-octadecatrienoic acid","13296-76-9;506-23-0;544-73-0","CUXYLFPMQMFGPL-UHFFFAOYSA-N",{"$nulls":6},"C18H30O3",5.21899999999999,0,294.21949482,295.226771272,317.2087159,312.253320378,293.212218368,353.233347736]
[{"$nulls":6},"BTMR1070","Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2C9;CYP2D6;CYP3A4",23378,"piboserod","152811-62-6","KVCSJPATKXABRQ-UHFFFAOYSA-N",{"$nulls":6},"C22H31N3O3",4.449,0,385.236541882,386.243818334,408.225762962,403.27036744,384.22926543,444.250394797999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2C9;CYP3A4",85770,"Disodium 7-(benzoylamino)-4-hydroxy-3-[[3-methyl-4-[(2-methyl-4-sulphonatophenyl)azo]phenyl]azo]naphthalene-2-sulphonate","5873-26-7","ZINWNGCPQUJUQU-UHFFFAOYSA-N",{"$nulls":6},"C31H25N5O9S2",3.027,0,675.10936889,676.116645342,698.09858997,693.143194448,674.102092438,734.123221806]
[{"$nulls":6},"BTMR1187","Formation of imminium ion from N-substituted piperidine","CYP2C19;CYP3A4",15096,"REMIFENTANIL HYDROCHLORIDE","132539-07-2","ZTVQQQVZCWLTDF-UHFFFAOYSA-N",{"$nulls":7},1.289,1,375.191996984,376.199273436,398.181218064,393.225822542,374.184720532,434.2058499]
[{"$nulls":6},"BTMR1047","Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C9;CYP2D6;CYP3A4",121224,"2,3-Dimethyl-4-nitroanisole","81029-03-0","DUBFMQLUMHKYOX-UHFFFAOYSA-N",{"$nulls":6},"C9H11N1O4",2.73299999999999,0,197.068807842,198.076084294,220.058028922,215.1026334,196.06153139,256.082660758]
[{"$nulls":6},"BTMR1058","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",6565,"Benzenesulfonic acid, 2-[[5-amino-3-methyl-1-(3-sulfophenyl)-1H-pyrazol-4-yl]azo]-4,5-dichloro-, calcium salt (1:1)","111071-53-5","VSRSLFKLTAPLEX-UHFFFAOYSA-N",{"$nulls":6},"C16H13Cl2N5O7S2",1.857,0,520.963344686,521.970621138,543.952565766,538.997170244,519.956068234,579.977197601999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",113399,"Tetrasodium 4-hydroxy-5-[[4-[[5-hydroxy-6-[(4-methoxy-2-sulphonatophenyl)azo]-7-sulphonato-2-naphthyl]amino]-6-(morpholino)-1,3,5-triazin-2-yl]amino]-3-(phenylazo)naphthalene-2,7-disulphonate","73398-52-4","HWHQNYLKNOMEBL-UHFFFAOYSA-N",{"$nulls":6},"C40H34N10O17S4",0.116,0,1054.098622648,1055.1058991,1077.087843728,1072.132448206,1053.091346196,1113.11247556399]
[{"$nulls":6},"BTMR1068;BTMR1071","Hydroxylation of alicyclic secondary carbon;Hydroxylation of heteroalicyclic secondary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",23287,"2-{[(3-Methyl-4-nitropyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole","152402-98-7","HLHGTWPLDSUGJJ-UHFFFAOYSA-N",{"$nulls":6},"C14H20N4O3S1",1.175,0,324.12561127,325.132887722,347.11483235,342.159436828,323.118334818,383.139464185999]
[{"$nulls":6},"BTMR1129","O-Dealkylation of dialkylether","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP3A4",14894,"cilnidipine","132203-70-4","JANMZOSKBMPRLG-UHFFFAOYSA-N",{"$nulls":7},2.761,0,478.174001192,479.181277644,501.163222272,496.20782675,477.16672474,537.187854108]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",97171,"2-Chloro-6-methyl-benzylphenol","65053-91-0","ZNNPQQQAYCQFHP-UHFFFAOYSA-N",{"$nulls":6},"C14H13Cl1O2",2.5,0,248.060407366,249.067683818,271.049628446,266.094232924,247.053130914,307.074260282]
[{"$nulls":6},"BTMR0110","Epoxidation of alkene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",59193,"Dimetindene hydrogen maleate","3614-69-5","MVMQESMQSYOVGV-UHFFFAOYSA-N",{"$nulls":6},"C20H24N2O1",2.396,0,308.188863408,309.19613986,331.178084488,326.222688966,307.181586956,367.202716323999]
[{"$nulls":6},"BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2C19;CYP2E1",22802,"2-[[4-[(2-cyano-3-nitrophenyl)azo]phenyl](2-cyanoethyl)amino]ethyl benzoate","15087-70-4","RMUVDBYECREIDO-UHFFFAOYSA-N",{"$nulls":6},"C25H20N6O5",4.957,0,484.1495178,485.156794252,507.13873888,502.183343358,483.142241348,543.163370716]
[{"$nulls":6},"BTMR1190","Terminal desaturation","CYP2C9;CYP3A4",58163,"Trinonyl benzene-1,2,4-tricarboxylate","35415-27-1","ROPPTGKKZZDFJN-UHFFFAOYSA-N",{"$nulls":6},"C36H58O6",14.049,0,586.423339576,587.430616028,609.412560656,604.457165134,585.416063124,645.437192492]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C19;CYP3A4",96302,"4-[(4-aminophenyl)methyl]-o-toluidine","64497-21-8","AFEORBFSJSJGDW-UHFFFAOYSA-N",{"$nulls":6},"C14H16N2O1",1.067,0,228.126263152,229.133539604,251.115484232,246.16008871,227.1189867,287.140116068]
[{"$nulls":6},"BTMR1070;BTMR1081","Hydroxylation of heteroalicyclic secondary carbon;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",110673,"1-Benzyl-4-(1-pyrrolidinyl)piperidine-4-carboxamide","7152-08-01","LVKUSLBPUHAEAQ-UHFFFAOYSA-N",{"$nulls":6},"C17H25N3O2",1.68099999999999,0,303.19467707,304.201953522,326.18389815,321.228502628,302.187400618,362.208529986]
[{"$nulls":6},"BTMR1190","Terminal desaturation","CYP2A6;CYP2C9;CYP2D6;CYP3A4",87820,"1-chloro-1-nitropropane","600-25-9","XEKUXTMJEFPWCG-UHFFFAOYSA-N",{"$nulls":6},"C3H4Cl1N1O2",1.069,0,120.993056088,122.00033254,143.982277168,139.026881646,119.985779636,180.006909003999]
[{"$nulls":6},"BTMR1045;BTMR1046;BTMR1047;BTMR1048","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon ortho to strongly electron donating group;Hydroxylation of benzene on carbon para to electron donating group;Hydroxylation of benzene on carbon para to strongly electron donating group","CYP2C9;CYP3A4",105553,"Tetrasodium 5-[[4'-[[2,6-diamino-4-[[8-hydroxy-3,6-disulphonato-7-[(4-sulphonato-1-naphthyl)azo]-2-naphthyl]azo]phenyl]azo]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]azo]salicylate","68631-12-9","MMCJTNIPTRZSRO-UHFFFAOYSA-N",{"$nulls":6},"C47H36N10O14S3",6.435,0,1060.157458122,1061.164734574,1083.146679202,1078.19128368,1059.15018167,1119.17131103799]
[{"$nulls":6},"BTMR1041;BTMR1040;BTMR1039","Hydroxylation of aromatic carbon para to halide group;Hydroxylation of aromatic carbon ortho to halide group;Hydroxylation of aromatic carbon meta to halide group","CYP1A2;CYP2E1;CYP3A4;CYP2A6;CYP2B6;CYP2C9;CYP2D6",20141,"3,4,5-Trifluorophenylboronic acid","143418-49-9","UHDDEIOYXFXNNJ-UHFFFAOYSA-N",{"$nulls":7},1.982,0,192.020559088,193.02783554,215.009780168,210.054384646,191.013282636,251.034412004]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",104988,"2-Naphthalenecarboxamide, 4-[(2,3-dichlorophenyl)azo]-3-hydroxy-N-[5-[[[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)azo]-2-naphthalenyl]carbonyl]amino]-1-naphthalenyl]-","68540-42-1","FJOVXJODQXFEAB-UHFFFAOYSA-N",{"$nulls":6},"C45H29Cl2N7O8",13.2929999999999,0,865.145466378,866.15274283,888.134687458,883.179291936,864.138189926,924.159319293999]
[{"$nulls":6},"BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP1A2",39040,"DEMETHOXYCURCUMIN","22608-11-3","HJTVQHVGMGKONQ-UHFFFAOYSA-N",{"$nulls":6},"C20H18O6",2.232,0,354.110338296,355.117614748,377.099559376,372.144163854,353.103061844,413.124191212]
[{"$nulls":6},"BTMR1037","O-Hydroxylation of phenol","CYP1A2;CYP2C19;CYP2D6;CYP3A4",73967,"N,N-bis(2-aminoethyl(aminomethyl))phenol","51505-90-9","HHBMAADIVDZLKY-UHFFFAOYSA-N",{"$nulls":6},"C11H19N3O2",0.15,0,225.147726878,226.15500333,248.136947958,243.181552436,224.140450426,284.161579794]
[{"$nulls":6},"BTMR1190","Terminal desaturation","CYP1A2;CYP2A6;CYP2C9;CYP2D6;CYP3A4",18572,"Benzene, 2-ethyl-1,3,5-trinitro-","13985-60-9","VDKWJWFQFPWXFC-UHFFFAOYSA-N",{"$nulls":7},2.42399999999999,0,239.01783491,240.025111362,262.00705599,257.051660468,238.010558458,298.031687826]
[{"$nulls":6},"BTMR1077","Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring","CYP2C8;CYP2C9;CYP2D6;CYP3A4",20662,"Telmisartan","144701-48-4","RMMXLENWKUUMAY-UHFFFAOYSA-N",{"$nulls":6},"C33H30N4O3",7.253,0,530.23179086,531.239067312,553.22101194,548.265616418,529.224514408,589.245643776]
[{"$nulls":6},"BTMR1058;BTMR0071","Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring;Allylic hydroxylation","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP3A4",137450,"N-(2-ethylhexyl)-1-[[3-methyl-4-[(2-methylphenyl)azo]phenyl]azo]naphthalen-2-amine","93964-06-8","SXVHVJCVEMSNCS-UHFFFAOYSA-N",{"$nulls":6},"C32H37N5O1",9.93899999999999,0,507.299810854,508.307087306,530.289031934,525.333636412,506.292534402,566.31366377]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP2E1;CYP3A4",113842,"5-isopropylbarbituric acid","7391-69-7","GFPIGNBQTXNNAG-UHFFFAOYSA-N",{"$nulls":6},"C7H10N2O4",-0.901999999999999,0,186.06405682,187.071333272,209.0532779,204.097882378,185.056780368,245.077909735999]
[{"$nulls":6},"BTMR1243","Hydroxylation of alicyclic tertiary carbon","CYP1A2",77105,{"$nulls":10},-0.64,0,168.010581518,169.01785797,190.999802598,186.044407076,167.003305066,227.024434433999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2B6;CYP2C8;CYP2C9;CYP3A4",118941,"2-[[3,3'-dichloro-4'-[[1-[[(2,4-dimethylphenyl)amino]carbonyl]-2-oxopropyl]azo][1,1'-biphenyl]-4-yl]azo]-3-oxo-N-(o-tolyl)butyramide","78952-72-4","XAQOUXKUARYQQO-UHFFFAOYSA-N",{"$nulls":6},"C35H32Cl2N6O5",6.897,0,686.181123604,687.188400056,709.170344684,704.214949162,685.173847152,745.19497652]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2D6;CYP2E1;CYP3A4",62561,"(tert-butyl)methylnaphthalene","38641-17-7","KUQOKOVUZSOFGP-UHFFFAOYSA-N",{"$nulls":6},"C15H18O1",5.46599999999999,0,214.135765196,215.143041648,237.124986276,232.169590754,213.128488744,273.149618112]
[{"$nulls":6},"BTMR1081","Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP2C19;CYP2D6",87970,"2,2'-[[4-[(2,4-dinitrophenyl)azo]phenyl]imino]bisethanol","60129-67-1","SHWMLKYICHRJFM-UHFFFAOYSA-N",{"$nulls":6},"C16H17N5O7",2.18,0,391.112797934,392.120074386,414.102019014,409.146623492,390.105521482,450.12665085]
[{"$nulls":6},"BTMR0052","O-Dealkylation","CYP1A2;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",36042,"(S)-1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6-methoxy-2-methylisoquinolin-7-ol","21040-59-5","OKORHWXYDBSYNO-UHFFFAOYSA-N",{"$nulls":6},"C19H23N1O4",2.769,0,329.162708226,330.169984678,352.151929306,347.196533784,328.155431774,388.176561142]
[{"$nulls":6},"BTMR0110","Epoxidation of alkene","CYP3A4",96853,"Disodium 5-[[4-[5-[(7-amino-1-hydroxy-3-sulphonato-2-naphthyl)azo]-1H-benzimidazole-2-yl]phenyl]azo]salicylate","64791-32-8","WHVQTWMDSOGTBY-UHFFFAOYSA-N",{"$nulls":6},"C30H29N7O8S1",1.433,0,647.179831688,648.18710814,670.169052768,665.213657246,646.172555236,706.193684603999]
[{"$nulls":6},"BTMR1027","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",80389,"1-Naphthalenecarbonyl chloride, 2-ethoxy-","55150-29-3","ZRVFFIXOCFUHDA-UHFFFAOYSA-N",{"$nulls":6},"C13H11Cl1O3",2.627,0,250.039671922,251.046948374,273.028893002,268.07349748,249.03239547,309.053524838]
[{"$nulls":6},"BTMR1055","Hydroxylation of carbon alpha to conjugated carbonyl","CYP1A2;CYP3A4",87575,"7-Hydroxy-4-benzopyrone","59887-89-7","WVJCRTSTRGRJJT-UHFFFAOYSA-N",{"$nulls":6},"C9H6O4",1.958,0,178.026608672,179.033885124,201.015829752,196.06043423,177.01933222,237.040461587999]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C8;CYP2C9;CYP2D6;CYP3A4",112497,"[Name confidential or not available]","72828-68-3","LCMVPKZXWSIOGJ-UHFFFAOYSA-N",{"$nulls":6},"C27H28N2O10S2",6.045,0,604.118536576,605.125813028,627.107757656,622.152362134,603.111260124,663.132389491999]
[{"$nulls":6},"BTMR1100","N-Oxidation of aliphatic tertiary amine","CYP2D6;CYP3A4",89254,"N,N-Dimethyltryptamine","61-50-7","DMULVCHRPCFFGV-UHFFFAOYSA-N",{"$nulls":6},"C12H24N2O1",1.035,0,212.188863408,213.19613986,235.178084488,230.222688966,211.181586956,271.202716324]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP3A4",46948,"4-Methylhippuric acid","27115-50-0","NRSCPTLHWVWLLH-UHFFFAOYSA-N",{"$nulls":6},"C10H11N1O4",1.341,0,209.068807842,210.076084294,232.058028922,227.1026334,208.06153139,268.082660758]
[{"$nulls":6},"BTMR1031","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP2C19;CYP3A4",60937,"[Name confidential or not available]","37440-01-0","HGTIILKZSFKZMS-UHFFFAOYSA-N",{"$nulls":6},"C15H15N1O4",2.10299999999999,0,273.10010797,274.107384422,296.08932905,291.133933528,272.092831518,332.113960886]
[{"$nulls":6},"BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2A6;CYP2B6;CYP2C19;CYP2E1;CYP3A4",5122,"4-Chlorophenylhydrazine","1073-69-4","XXNOGQJZAOXWAQ-UHFFFAOYSA-N",{"$nulls":6},"C6H7Cl1N2O1",1.84999999999999,0,158.024690574,159.031967026,181.013911654,176.058516132,157.017414122,217.03854349]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP3A4",51121,"Nitrilotriethylene trilaurate","3002-20-8","AKXHFKRRKWIXRH-UHFFFAOYSA-N",{"$nulls":6},"C42H81N1O7",14.513,0,711.601303942,712.608580394,734.590525022,729.6351295,710.59402749,770.615156857999]
[{"$nulls":6},"BTMR1040","Hydroxylation of aromatic carbon ortho to halide group","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",144540,"Chlorantraniliprole metabolite (IN-EQW78)","NA","QTUSYELSINABSI-UHFFFAOYSA-N",{"$nulls":6},"C18H12Br1Cl2N5O2",5.63299999999999,0,478.955142994,479.962419446,501.944364074,496.988968552,477.947866542,537.96899591]
[{"$nulls":6},"BTMR1039","Hydroxylation of aromatic carbon meta to halide group","CYP2A6;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",92492,"5-chloro-2-phenoxyanilinium chloride","6259-38-7","SXEBHIMOUHBBOS-UHFFFAOYSA-N",{"$nulls":6},"C12H10Cl1N1O2",2.634,0,235.04000628,236.047282732,258.02922736,253.073831838,234.032729828,294.053859195999]
[{"$nulls":6},"BTMR1027","Epoxidation of arene","CYP1A2;CYP2C9;CYP2C19;CYP3A4",17123,"4-hydroxy-3-[(4-sulpho-1-naphthyl)azo]naphthalene-1-sulphonic acid","13613-55-3","TVWOWDDBXAFQDG-UHFFFAOYSA-N",{"$nulls":6},"C20H14N2O8S2",2.182,0,474.019156888,475.02643334,497.008377968,492.052982446,473.011880436,533.033009803999]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2C19;CYP2D6;CYP3A4",123269,"a-ethyl-4-phenylpiperidine-4-methanol","83763-29-5","MULCGBCHXCTWSK-UHFFFAOYSA-N",{"$nulls":6},"C14H21N1O2",0.823,0,235.157228922,236.164505374,258.146450002,253.19105448,234.14995247,294.171081837999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2E1;CYP3A4",69771,{"$nulls":9},"C21H21O4P1",4.294,0,368.117745642,369.125022094,391.106966722,386.1515712,367.11046919,427.131598558]
[{"$nulls":6},"BTMR1075","Hydroxylation of penultimate aliphatic tertiary carbon","CYP2C8;CYP3A4",52617,"Triamcinolone benetonide","31002-79-6","GUYPYYARYIIWJZ-UHFFFAOYSA-N",{"$nulls":6},"C35H42F1N1O9",2.775,0,639.284360134,640.291636586,662.273581214,657.318185692,638.277083682,698.29821305]
[{"$nulls":6},"BTMR0102","Thiophene S-oxidation","CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",110290,"2,2'-(2,5-Thiophenediyl)bis[5-(1,1-dimethylethyl)benzoxazole]","7128-64-5","AIXZBGVLNVRQSS-UHFFFAOYSA-N",{"$nulls":6},"C26H26N2O3S1",4.59,0,446.166413442,447.173689894,469.155634522,464.200239,445.15913699,505.180266357999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2E1;CYP3A4",93310,"3-(Chloromethyl)benzoyl chloride","63024-77-1","YCAIYRWHKSJKEB-UHFFFAOYSA-N",{"$nulls":6},"C8H6Cl2O2",0.957,0,203.974484852,204.981761304,226.963705932,222.00831041,202.9672084,262.988337768]
[{"$nulls":6},"BTMR1076;BTMR1077;BTMR1075","Hydroxylation of penultimate aliphatic carbon adjacent to aromatic carbon;Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Hydroxylation of penultimate aliphatic tertiary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2B6",139699,"2-(1-phenylethyl)phenyl dihydrogen phosphate","94200-31-4","FYMUMQJGVYLCJF-UHFFFAOYSA-N",{"$nulls":6},"C14H15O5P1",1.46699999999999,0,294.06571007,295.072986522,317.05493115,312.099535628,293.058433618,353.079562986]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP3A4",51342,"Methyl N-[4-(2,2-dicyanovinyl)-m-tolyl]-N-phenethyl-ß-alaninate","30165-79-8","LCHBKFLJLODLDS-UHFFFAOYSA-N",{"$nulls":6},"C23H23N3O3",2.629,0,389.173941626,390.181218078,412.163162706,407.207767184,388.166665174,448.187794541999]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP2E1",65845,"2-chlorobutyronitrile","4158-37-6","WTDNWEITCUMXGW-UHFFFAOYSA-N",{"$nulls":6},"C4H6Cl1N1O1",-0.213,0,119.013791532,120.021067984,142.003012612,137.04761709,118.00651508,178.027644448]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP2C8;CYP2C9;CYP3A4",119172,"Trisodium 7-[[4-[[3-(aminosulphonyl)phenyl]amino]-6-anilino-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[2-sulphonato-4-[(4-sulphonatophenyl)azo]phenyl]azo]naphthalene-2-sulphonate","79135-80-1","PDEBGOWXRGZTRB-UHFFFAOYSA-N",{"$nulls":6},"C37H29N11O13S4",1.779,0,963.082913018,964.09018947,986.072134098,981.116738576,962.075636566,1022.096765934]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2A6;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP2E1;CYP3A4",107475,"N,N-diethyl-5-fluoro-2,4-dinitroaniline","6917-48-2","VXGQQIQVKRTBFG-UHFFFAOYSA-N",{"$nulls":6},"C10H12F1N3O5",1.88999999999999,0,273.076098714,274.083375166,296.065319794,291.109924272,272.068822262,332.08995163]
[{"$nulls":6},"BTMR1061","Hydroxylation of terminal methyl","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",128449,"Ammonium (4-(tert-butyl)phenyl) (4-(tert-pentyl)phenyl) phosphate","85665-52-7","YATKRTVRZBVBLA-UHFFFAOYSA-N",{"$nulls":6},"C21H29O5P1",4.852,0,392.175260518,393.18253697,415.164481598,410.209086076,391.167984066,451.189113434]
[{"$nulls":6},"BTMR1283","alpha-Hydroxylation of aryldimethylamine","CYP1A2;CYP2C19;CYP2D6",111687,"Methylium, bis[4-(dimethylamino)phenyl][4-(ethylamino)-3- methylphenyl]-, acetate","72102-66-0","JUXJDMGUJIGUNK-UHFFFAOYSA-N",{"$nulls":6},"C26H33N3O1",6.48,0,403.262362706,404.269639158,426.251583786,421.296188264,402.255086254,462.276215622]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2B6;CYP2C9;CYP2C19;CYP2E1;CYP3A4",16590,"3-(hexahydro-1H-azepin-1-yl)-3'-nitropropiophenone hydrochloride","13492-21-2","QNMJTXJJZVGMLU-UHFFFAOYSA-N",{"$nulls":6},"C15H20N2O4",1.302,0,292.14230714,293.149583592,315.13152822,310.176132698,291.135030688,351.156160056]
[{"$nulls":6},"BTMR1142","N-Dealkylation of acyclic tertiary amine","CYP1A2;CYP2B6;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",14253,"10-[2-(dimethylamino)propyl]-N,N-dimethyl-10H-phenothiazine-2-sulphonamide monomethanesulphonate","13115-40-7","VWNWVCJGUMZDIU-UHFFFAOYSA-N",{"$nulls":6},"C17H18N2O3S2",2.825,0,362.075883916,363.083160368,385.065104996,380.109709474,361.068607464,421.089736831999]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP2C9;CYP3A4",124270,"4-[(4,8-disulpho-2-naphthyl)azo]-3-hydroxy-2-naphthoic acid","84030-35-3","YAIMDYCOACKSLK-UHFFFAOYSA-N",{"$nulls":6},"C21H14N2O10S2",1.77,0,518.008986128,519.01626258,540.998207208,536.042811686,517.001709676,577.022839044]
[{"$nulls":6},"BTMR1070;BTMR1081","Hydroxylation of heteroalicyclic secondary carbon;Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N","CYP1A2;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19",53655,"1-[(2Z)-3-(2-chloro-3'-methoxybiphenyl-4-yl)prop-2-en-1-yl]azepane","318276-19-6","ZDPINFKDQWCRTF-UHFFFAOYSA-N",{"$nulls":6},"C22H26Cl1N1O2",5.539,0,371.165206792,372.172483244,394.154427872,389.19903235,370.15793034,430.179059708]
[{"$nulls":6},"BTMR1045;BTMR1047","Hydroxylation of benzene on carbon ortho to electron donating group;Hydroxylation of benzene on carbon para to electron donating group","CYP1A2;CYP2C8;CYP2C9;CYP3A4",23108,"3,5-Bis(tert-butyl)toluene","15181-11-0","WIXDSJRJFDWTNY-UHFFFAOYSA-N",{"$nulls":6},"C15H24O1",5.265,0,220.182715388,221.18999184,243.171936468,238.216540946,219.175438936,279.196568304]
[{"$nulls":6},"BTMR1030","Aromatic hydroxylation of fused benzene ring","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",110433,"4-amino(phenylazo)naphthalene-1-sulphonic acid","71412-01-6","CZVJYHCWZBDKDN-UHFFFAOYSA-N",{"$nulls":6},"C16H13N3O4S1",2.777,0,343.062676656,344.069953108,366.051897736,361.096502214,342.055400204,402.076529571999]
[{"$nulls":6},"BTMR1076;BTMR1077;BTMR1075","Hydroxylation of penultimate aliphatic carbon adjacent to aromatic carbon;Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring;Hydroxylation of penultimate aliphatic tertiary carbon","CYP1A2;CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4;CYP2B6",123008,"2-nonyl-6-(1-phenylethyl)-p-cresol","83562-74-7","HMPGNFHAOKAQFD-UHFFFAOYSA-N",{"$nulls":6},"C24H34O2",8.433,0,354.255880328,355.26315678,377.245101408,372.289705886,353.248603876,413.269733244]
[{"$nulls":6},"BTMR1045","Hydroxylation of benzene on carbon ortho to electron donating group","CYP2C8;CYP2C9;CYP2C19;CYP2D6;CYP3A4",95264,"Cycloprothrin","63935-38-6","CGTWCAVZZBLHQH-UHFFFAOYSA-N",{"$nulls":6},"C26H21Cl2N1O5",5.632,0,497.079678202,498.086954654,520.068899282,515.11350376,496.07240175,556.093531118]
[{"$nulls":6},"BTMR1079","Hydroxylation of carbon adjacent to halogen","CYP2E1",79087,"1-chloropentane","543-59-9","SQCZQTSHSZLZIQ-UHFFFAOYSA-N",{"$nulls":6},"C5H11Cl1O1",1.86399999999999,0,122.049842682,123.057119134,145.039063762,140.08366824,121.04256623,181.063695597999]
[{"$nulls":6},"BTMR1028","Epoxidation of arene","CYP1A2;CYP2C9;CYP2C19;CYP3A4",113241,"[1-(Benzenesulfonyl)-1H-indol-2-yl]methanol","73282-11-8","LRYLVFIUTJMZBY-UHFFFAOYSA-N",{"$nulls":6},"C15H13N1O4S1",1.006,0,303.056528636,304.063805088,326.045749716,321.090354194,302.049252184,362.070381551999]
[{"$nulls":6},"BTMR1047;BTMR1035","Hydroxylation of benzene on carbon para to electron donating group;p-Hydroxylation of monosubstituted benzene","CYP1A2;CYP2C8;CYP2C9;CYP2D6;CYP3A4;CYP2B6;CYP2C19;CYP2E1",57239,"Methanone, (1,1-biphenyl)-4-yl(2-chlorophenyl)-","34701-98-9","ZSENJSDVZBWPKH-UHFFFAOYSA-N",{"$nulls":6},"C19H13Cl1O2",5.73199999999999,0,308.060407366,309.067683818,331.049628446,326.094232924,307.053130914,367.074260282]