B3DB_regression/test.csv

B3DB_regression_index,compound_name,IUPAC_name,SMILES,CID,Y,Inchi,reference,group,comments,ClusterNo,MolCount
B3DB_regression_7,sucrose,"(2r,3r,4s,5s,6r)-2-[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,5988.0|,-1.7,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",R47|,testing,,4,5
B3DB_regression_56,ribavirin,"2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carboxamide",NC(=O)c1cnn(C2OC(CO)C(O)C2O)n1,21523707.0|,-0.67,"InChI=1S/C8H12N4O5/c9-7(16)3-1-10-12(11-3)8-6(15)5(14)4(2-13)17-8/h1,4-6,8,13-15H,2H2,(H2,9,16)",R43|,testing,,4,5
B3DB_regression_146,cyanidin 3-o-glucoside,,OC[C@H]1OC(OC2=C(c3ccc(O)c(O)c3)OC3C=C(O)C=C(O)C3=C2)[C@H](O)[C@@H](O)[C@@H]1O,nan|,0.15,"InChI=1S/C21H22O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,14,16-19,21-29H,7H2/t14?,16-,17-,18+,19-,21?/m1/s1",R25|,testing,,4,5
B3DB_regression_147,cyanidin 3-o-glucoside,"(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,441667.0|,0.15,"InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1",R20|,testing,,4,5
B3DB_regression_384,ribavirin,"1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide",NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,5064.0|5064.0|5064.0|5064.0|5064.0|5064.0|5064.0|5064.0|5064.0|,-0.67,"InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)",R2|R2|R8|R21|R25|R27|R46|R47|R40|,testing,,4,5
B3DB_regression_10,l4,"disodium;[6-[5-acetamido-4,6-dihydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate",CC(=O)NC1C(O)OC(COS(=O)(=O)O)C(OC2OC(COS(=O)(=O)O)C(O)C(O)C2O)C1O,75212846.0|,-1.54,"InChI=1S/C14H25NO17S2/c1-4(16)15-7-9(18)12(6(30-13(7)21)3-29-34(25,26)27)32-14-11(20)10(19)8(17)5(31-14)2-28-33(22,23)24/h5-14,17-21H,2-3H2,1H3,(H,15,16)(H,22,23,24)(H,25,26,27)",R11|,testing,,5,1
B3DB_regression_13,rifampicin,,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C/C(C)=C\C=C\[C@@H](C)C(O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C,nan|,-1.52,"InChI=1S/C44H60N4O12/c1-22-12-11-13-23(2)36(51)25(4)37(52)26(5)41(59-28(7)49)24(3)30(57-10)14-19-58-44(8)43(56)34-32-33(38(53)27(6)42(34)60-44)40(55)35(46-31(50)20-22)29(39(32)54)21-45-48-17-15-47(9)16-18-48/h11-14,19,21,23-26,30,36-37,41,51-55H,15-18,20H2,1-10H3,(H,46,50)/b13-11+,19-14+,22-12-,45-21+/t23-,24-,25-,26+,30+,36?,37+,41-,44+/m1/s1",R25|,testing,,6,1
B3DB_regression_14,"mdl 63,246","(1s,2r,19r,22r,34s,37r,40r,52s)-5,32-dichloro-64-[(2s,3r,4r,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-n-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxamide",CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O,17748716.0|,-1.48,"InChI=1S/C88H102Cl2N10O27/c1-39(2)13-10-8-6-7-9-11-14-63(107)94-72-76(111)74(109)61(37-101)125-87(72)127-79-59-31-44-32-60(79)123-56-24-19-43(29-51(56)89)73(108)71-86(120)98-69(81(115)92-25-12-26-100(4)5)49-33-45(103)34-58(124-88-78(113)77(112)75(110)62(38-102)126-88)64(49)48-28-41(17-22-53(48)104)67(83(117)99-71)95-84(118)68(44)96-85(119)70-50-35-47(36-55(106)65(50)90)122-57-30-42(18-23-54(57)105)66(91-3)82(116)93-52(80(114)97-70)27-40-15-20-46(121-59)21-16-40/h15-24,28-36,39,52,61-62,66-78,87-88,91,101-106,108-113H,6-14,25-27,37-38H2,1-5H3,(H,92,115)(H,93,116)(H,94,107)(H,95,118)(H,96,119)(H,97,114)(H,98,120)(H,99,117)/t52-,61-,62-,66-,67-,68-,69+,70+,71+,72-,73-,74-,75-,76-,77+,78+,87+,88+/m1/s1",R20|,testing,,7,1
B3DB_regression_16,vardenafil,"2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3h-imidazo[5,1-f][1,2,4]triazin-4-one",CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12,135400189.0|,-1.4,"InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)",R47|,testing,,8,2
B3DB_regression_21,sildenafil,"5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6h-pyrazolo[4,3-d]pyrimidin-7-one",CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12,135398744.0|,-1.3,"InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)",R47|,testing,,8,2
B3DB_regression_17,sbb079053,"1h-imidazo[1,2-a]pyridin-4-ium-2-ylmethanamine",NCc1c[n+]2ccccc2[nH]1,2050078.0|,-1.4,"InChI=1S/C8H9N3/c9-5-7-6-11-4-2-1-3-8(11)10-7/h1-4,6H,5,9H2/p+1",R8|,testing,,9,1
B3DB_regression_23,17 zm0241385,"4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol",Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12,176407.0|,-1.3,"InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)",R47|,testing,,10,1
B3DB_regression_24,l-dideoxyinosine,"9-[(2s,5r)-5-(hydroxymethyl)oxolan-2-yl]-1h-purin-6-one",O=c1[nH]cnc2c1ncn2[C@@H]1CC[C@H](CO)O1,135483777.0|,-1.3,"InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m1/s1",R48|,testing,,11,21
B3DB_regression_50,zidovudine,"[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]azaniumylideneazanide",Cc1cn(C2CC(NN=N)C(CO)O2)c(=O)[nH]c1=O,23304844.0|,-0.72,"InChI=1S/C10H15N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H2,11,13)(H,12,17,18)",R36|,testing,,11,21
B3DB_regression_51,ncistruc1_000794,"1-[(2s,4s,5r)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O,6713644.0|,-0.72,"InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7-,8-/m0/s1",R48|,testing,,11,21
B3DB_regression_55,s120,,O=C1CC=[N+](C2CC(F)C(CO)O2)C(=O)N1,nan|,-0.69,"InChI=1S/C9H11FN2O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h2,5-6,8,13H,1,3-4H2/p+1",R45|,testing,,11,21
B3DB_regression_97,abacavir,"[(1s,4r)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol",Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,441300.0|,-0.22,"InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1",R20|,testing,,11,21
B3DB_regression_122,s122,,CC1C=[N+](C2CC(N=[N+]=N)C(CO)O2)C(=O)NC1=O,nan|,-0.05,"InChI=1S/C10H14N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,5-8,11,16H,2,4H2,1H3/q+1/p+1",R45|,testing,,11,21
B3DB_regression_274,.alpha.-d-ddc,"4-amino-1-[(2s,5s)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one",Nc1ccn([C@@H]2CC[C@@H](CO)O2)c(=O)n1,676643.0|676643.0|676643.0|676643.0|,-1.5,"InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8-/m0/s1",R2|R2|R25|R46|,testing,,11,21
B3DB_regression_296,didanosine,"9-[(2r,5s)-5-(hydroxymethyl)oxolan-2-yl]-1h-purin-6-one",O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1,135398739.0|135398739.0|135398739.0|135398739.0|135398739.0|135398739.0|135398739.0|,-1.3,"InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1",R5|R11|R11|R17|R18|R26|R27|,testing,,11,21
B3DB_regression_307,ftc; emtricitabine,"4-amino-5-fluoro-1-[(2r,5s)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one",Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F,60877.0|60877.0|60877.0|,-1.22,"InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1",R18|R26|R27|,testing,,11,21
B3DB_regression_360,"2',3'-dideoxy-3'-hydroxymethylcytidine","4-amino-1-[4,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one",Nc1ccn(C2CC(CO)C(CO)O2)c(=O)n1,14840722.0|14840722.0|14840722.0|14840722.0|14840722.0|14840722.0|,-0.79,"InChI=1S/C10H15N3O4/c11-8-1-2-13(10(16)12-8)9-3-6(4-14)7(5-15)17-9/h1-2,6-7,9,14-15H,3-5H2,(H2,11,12,16)",R2|R2|R8|R40|R4|R47|,testing,,11,21
B3DB_regression_363,"2´,3´-dideoxy-3´-hydroxymethylcytidine",,Nc1ccn([C@@H]2CC(CO)C(CO)O2)c(=O)n1,nan|nan|nan|nan|,-0.79,"InChI=1S/C10H15N3O4/c11-8-1-2-13(10(16)12-8)9-3-6(4-14)7(5-15)17-9/h1-2,6-7,9,14-15H,3-5H2,(H2,11,12,16)/t6?,7?,9-/m0/s1",R2|R2|R25|R46|,testing,,11,21
B3DB_regression_372,zidovudine,"[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium",Cc1cn(C2CC(N=[N+]=N)C(CO)O2)c(=O)[nH]c1=O,6327751.0|6327751.0|6327751.0|6327751.0|6327751.0|,-0.72,"InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,11,16H,2,4H2,1H3/p+1",R2|R2|R12|R25|R46|,testing,,11,21
B3DB_regression_398,alovudine ,"1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=O,284240.0|284240.0|284240.0|284240.0|284240.0|284240.0|284240.0|284240.0|284240.0|284240.0|284240.0|284240.0|,-0.6,"InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)",R36|R3|R25|R27|R38|R41|R43|R46|R47|R2|R2|R40|,testing,,11,21
B3DB_regression_425,stavudine,"1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,5155.0|5155.0|5155.0|5155.0|5155.0|5155.0|5155.0|5155.0|5155.0|5155.0|5155.0|5155.0|5155.0|5155.0|5155.0|5155.0|5155.0|,-0.48,"InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)",R18|R25|R26|R41|R3|R38|R40|R21|R27|R27|R43|R46|R47|R2|R2|R8|R27|,testing,,11,21
B3DB_regression_498,abacavir,"[(1r,4r)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol",Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@H](CO)C3)c2n1,10660866.0|10660866.0|10660866.0|10660866.0|10660866.0|,-0.22,"InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10-/m0/s1",R2|R2|R25|R27|R46|,testing,,11,21
B3DB_regression_914,didanosine,9-[5-(hydroxymethyl)oxolan-2-yl]-1h-purin-6-one,O=c1[nH]cnc2c1ncn2C1CCC(CO)O1,135422442.0|135422442.0|135422442.0|135422442.0|135422442.0|135422442.0|135422442.0|135422442.0|135422442.0|135422442.0|135422442.0|135422442.0|135422442.0|135422442.0|135422442.0|135422442.0|135422442.0|135422442.0|135422442.0|135422442.0|,-1.3,"InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)",R25|R35|R49|R2|R2|R2|R2|R3|R12|R27|R36|R38|R41|R43|R46|R47|R8|R21|R4|R20|,testing,,11,21
B3DB_regression_919,nsc606170,4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one,Nc1ccn(C2CCC(CO)O2)c(=O)n1,5718.0|5718.0|5718.0|5718.0|,-1.2,"InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)",R4|R27|R43|R40|,testing,,11,21
B3DB_regression_920,"2',3'-dideoxycytidine (zalcitabine)","4-amino-1-[(2r,5s)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one",Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,24066.0|24066.0|24066.0|,-1.2,"InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1",R47|R21|R8|,testing,,11,21
B3DB_regression_929,alovudine,"1-[(2r,4s,5r)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O,33039.0|33039.0|33039.0|33039.0|33039.0|,-0.85,"InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1",R18|R26|R27|R21|R8|,testing,,11,21
B3DB_regression_932,zidovudine,"1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,5726.0|5726.0|5726.0|5726.0|5726.0|5726.0|5726.0|5726.0|5726.0|5726.0|5726.0|5726.0|5726.0|,-0.72,"InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)",R47|R36|R2|R2|R8|R21|R27|R40|R3|R4|R38|R41|R43|,testing,,11,21
B3DB_regression_933,zidovudine,"1-[(2r,4s,5s)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione",Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,35370.0|35370.0|35370.0|35370.0|35370.0|35370.0|35370.0|35370.0|35370.0|,-0.7,"InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1",R18|R26|R27|R11|R11|R17|R49|R5|R42|,testing,,11,21
B3DB_regression_31,ivermectin,"6'-butan-2-yl-21,24-dihydroxy-12-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,4330618.0|,-1.0,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3",R47|,testing,,12,2
B3DB_regression_179,ivermectin 1a,,CC[C@H](C)[C@H]1O[C@@]2(CC[C@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)C=CC=C3COC4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,nan|,0.4,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/t25-,26+,28+,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41+,42-,43+,44-,45?,47-,48+/m0/s1",R25|,testing,,12,2
B3DB_regression_32,ac1nfq3w,"2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione",CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O,4687521.0|,-1.0,"InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3",R47|,testing,,13,1
B3DB_regression_33,dm-44,"methyl (1s,6r)-6-methyl-4-(3-nitroanilino)-2-oxocyclohex-3-ene-1-carboxylate",COC(=O)[C@@H]1C(=O)C=C(Nc2cccc([N+](=O)[O-])c2)C[C@H]1C,10063598.0|,-1.0,"InChI=1S/C15H16N2O5/c1-9-6-11(8-13(18)14(9)15(19)22-2)16-10-4-3-5-12(7-10)17(20)21/h3-5,7-9,14,16H,6H2,1-2H3/t9-,14+/m1/s1",R8|,testing,,14,8
B3DB_regression_106,"methyl (1s,6r)-6-methyl-2-oxo-4-[3-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate","methyl (1s,6r)-6-methyl-2-oxo-4-[3-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate",COC(=O)[C@@H]1C(=O)C=C(Nc2cccc(OC(F)(F)F)c2)C[C@H]1C,10088796.0|,-0.17,"InChI=1S/C16H16F3NO4/c1-9-6-11(8-13(21)14(9)15(22)23-2)20-10-4-3-5-12(7-10)24-16(17,18)19/h3-5,7-9,14,20H,6H2,1-2H3/t9-,14+/m1/s1",R8|,testing,,14,8
B3DB_regression_330,156154-71-1,methyl 6-methyl-4-(3-nitroanilino)-2-oxocyclohex-3-ene-1-carboxylate,COC(=O)C1C(=O)C=C(Nc2cccc([N+](=O)[O-])c2)CC1C,15186924.0|15186924.0|15186924.0|15186924.0|15186924.0|15186924.0|15186924.0|,-1.0,"InChI=1S/C15H16N2O5/c1-9-6-11(8-13(18)14(9)15(19)22-2)16-10-4-3-5-12(7-10)17(20)21/h3-5,7-9,14,16H,6H2,1-2H3",R2|R2|R4|R25|R40|R46|R47|,testing,,14,8
B3DB_regression_340,156154-42-6,methyl 4-(4-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate,COC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2)CC1C,197322.0|197322.0|197322.0|197322.0|197322.0|197322.0|,-0.95,"InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3",R4|R47|R2|R2|R8|R40|,testing,,14,8
B3DB_regression_439,dibudipine,"ditert-butyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate",CC1=C(C(=O)OC(C)(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)(C)C)=C(C)N1,10252115.0|10252115.0|10252115.0|,-0.42,"InChI=1S/C23H30N2O6/c1-13-17(20(26)30-22(3,4)5)19(15-10-9-11-16(12-15)25(28)29)18(14(2)24-13)21(27)31-23(6,7)8/h9-12,19,24H,1-8H3",R18|R26|R27|,testing,,14,8
B3DB_regression_512,2-oxo-4-[3-(trifluoromethoxy)anilino]-6-methyl-3-cyclohexene-1-carboxylic acid methyl ester,methyl 6-methyl-2-oxo-4-[3-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate,COC(=O)C1C(=O)C=C(Nc2cccc(OC(F)(F)F)c2)CC1C,15186911.0|15186911.0|15186911.0|15186911.0|15186911.0|15186911.0|15186911.0|15186911.0|,-0.17,"InChI=1S/C16H16F3NO4/c1-9-6-11(8-13(21)14(9)15(22)23-2)20-10-4-3-5-12(7-10)24-16(17,18)19/h3-5,7-9,14,20H,6H2,1-2H3",R2|R2|R4|R25|R27|R40|R46|R47|,testing,,14,8
B3DB_regression_592,dm5,,COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cc2)C[C@@H]1C,nan|nan|nan|nan|nan|,0.0,"InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3/t9-,14-/m0/s1",R2|R2|R25|R27|R46|,testing,,14,8
B3DB_regression_619,nimodipine,"3-o-(2-methoxyethyl) 5-o-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate",COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,4497.0|4497.0|,0.08,"InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3",R20|R25|,testing,,14,8
B3DB_regression_35,nelfinavir,,Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@@H](O)CN1CC2CCCCC2C[C@H]1C(=O)CNC(C)(C)C,nan|,-0.93,"InChI=1S/C33H47N3O4S/c1-22-26(15-10-16-29(22)37)32(40)35-27(21-41-25-13-6-5-7-14-25)31(39)20-36-19-24-12-9-8-11-23(24)17-28(36)30(38)18-34-33(2,3)4/h5-7,10,13-16,23-24,27-28,31,34,37,39H,8-9,11-12,17-21H2,1-4H3,(H,35,40)/t23?,24?,27-,28-,31-/m0/s1",R25|,testing,,15,5
B3DB_regression_341,nelfinavir mesylate,"n-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide",Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C,4451.0|4451.0|4451.0|4451.0|4451.0|4451.0|4451.0|4451.0|,-0.93,"InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)",R2|R2|R40|R25|R27|R47|R27|R4|,testing,,15,5
B3DB_regression_367,indinavir,"1-[4-benzyl-2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1h-inden-1-yl)amino]-5-oxopentyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide",CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,3706.0|3706.0|3706.0|3706.0|3706.0|3706.0|3706.0|3706.0|3706.0|3706.0|3706.0|3706.0|3706.0|3706.0|3706.0|,-0.74,"InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)",R46|R2|R2|R12|R25|R35|R41|R3|R38|R40|R27|R36|R43|R47|R4|,testing,,15,5
B3DB_regression_924,127779-20-8,"n-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide",CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,3579812.0|3579812.0|3579812.0|3579812.0|3579812.0|3579812.0|3579812.0|3579812.0|3579812.0|3579812.0|,-1.03,"InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)",R3|R25|R38|R41|R47|R40|R27|R2|R2|R4|,testing,,15,5
B3DB_regression_927,saquinavir,"(2s)-n-[(2s,3r)-4-[(3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide",CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,441243.0|441243.0|441243.0|,-0.95,"InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1",R21|R8|R20|,testing,,15,5
B3DB_regression_44,cyclosporine a,"30-ethyl-33-[(e)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,6,9,18,24-pentakis(2-methylpropyl)-21-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",C/C=C/C(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N1C,22184393.0|,-0.78,"InChI=1S/C62H111N11O12/c1-25-27-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-49(74)68(19)44(28-34(3)4)55(78)66-50(39(13)14)62(85)69(20)45(29-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(30-36(7)8)59(82)71(22)47(31-37(9)10)60(83)72(23)48(32-38(11)12)61(84)73(51)24/h25,27,34-48,50-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+",R40|,testing,,16,6
B3DB_regression_45,cyclosporine a,,C/C=C/[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C,nan|,-0.78,"InChI=1S/C62H111N11O12/c1-25-27-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-49(74)68(19)44(28-34(3)4)55(78)66-50(39(13)14)62(85)69(20)45(29-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(30-36(7)8)59(82)71(22)47(31-37(9)10)60(83)72(23)48(32-38(11)12)61(84)73(51)24/h25,27,34-48,50-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-,52-/m1/s1",R25|,testing,,16,6
B3DB_regression_46,cyclosporin a,"(3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-30-ethyl-33-[(e,1r,2r)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,6,9,18,24-pentakis(2-methylpropyl)-21-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",C/C=C/[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C,6434601.0|,-0.78,"InChI=1S/C62H111N11O12/c1-25-27-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-49(74)68(19)44(28-34(3)4)55(78)66-50(39(13)14)62(85)69(20)45(29-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(30-36(7)8)59(82)71(22)47(31-37(9)10)60(83)72(23)48(32-38(11)12)61(84)73(51)24/h25,27,34-48,50-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,48+,50+,51+,52-/m1/s1",R21|,testing,,16,6
B3DB_regression_47,cyclosporin a,"30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,2909.0|,-0.78,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)",R27|,testing,,16,6
B3DB_regression_52,cyclosporin a,"30-ethyl-33-[(e)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",C/C=C/CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,5280754.0|,-0.7,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+",R47|,testing,,16,6
B3DB_regression_188,cyclosporin a,"(3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-30-ethyl-33-[(e,1r,2r)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,5284373.0|,0.52,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1",R20|,testing,,16,6
B3DB_regression_53,"n-[3-hydroxy-5-[[3-methyl-2-[[[methyl-[(2-propan-2-yl-4-thiazolyl)methyl]amino]-oxomethyl]amino]-1-oxobutyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid 5-thiazolylmethyl ester","1,3-thiazol-5-ylmethyl n-[3-hydroxy-5-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate",CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,5076.0|,-0.7,"InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)",R25|,testing,,17,5
B3DB_regression_258,ritonavir,,CC(C)c1nc(CN(C)C(=O)N[C@@H](C)C(=O)C[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1,nan|nan|nan|,-1.82,"InChI=1S/C36H45N5O5S2/c1-24(2)34-39-29(22-47-34)20-41(4)35(44)38-25(3)32(42)17-28(15-26-11-7-5-8-12-26)18-33(43)31(16-27-13-9-6-10-14-27)40-36(45)46-21-30-19-37-23-48-30/h5-14,19,22-25,28,31,33,43H,15-18,20-21H2,1-4H3,(H,38,44)(H,40,45)/t25-,28+,31-,33-/m0/s1",R18|R26|R27|,testing,,17,5
B3DB_regression_406,chembl195725,oxolan-3-yl n-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,2177.0|2177.0|2177.0|2177.0|,-0.56,"InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)",R4|R40|R43|R47|,testing,,17,5
B3DB_regression_407,ncgc00159461-02,"[(3r)-oxolan-3-yl] n-[(2s,3r)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate",CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,10885665.0|10885665.0|10885665.0|10885665.0|,-0.56,"InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23+,24-/m1/s1",R2|R2|R25|R46|,testing,,17,5
B3DB_regression_408,amprenavir,"[(3s)-oxolan-3-yl] n-[(2s,3r)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate",CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,65016.0|65016.0|,-0.56,"InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1",R8|R21|,testing,,17,5
B3DB_regression_57,y15,"benzene-1,2,4,5-tetramine;tetrahydrochloride",Nc1cc(N)c(N)cc1N,78261.0|,-0.67,"InChI=1S/C6H10N4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H,7-10H2",R11|,testing,,18,1
B3DB_regression_60,schembl5010920,"9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one",O=C1NCC(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1,10163188.0|,-0.66,"InChI=1S/C23H20F6N2O3/c24-22(25,26)16-10-15(11-17(12-16)23(27,28)29)19(32)31-8-6-21(7-9-31)18(13-30-20(33)34-21)14-4-2-1-3-5-14/h1-5,10-12,18H,6-9,13H2,(H,30,33)",R47|,testing,,19,1
B3DB_regression_62,itraconazole,"2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one",CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,3793.0|,-0.64,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3",R26|,testing,,20,6
B3DB_regression_99,tz-3,"1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole",Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,5482.0|,-0.2,"InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2",R47|,testing,,20,6
B3DB_regression_379,mitratapid,"2-[(2r)-butan-2-yl]-4-[4-[4-[4-[[(2s,4r)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one",CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](CSc6nncn6C)(c6ccc(Cl)cc6)O5)cc4)CC3)cc2)c1=O,213047.0|213047.0|213047.0|213047.0|,-0.7,"InChI=1S/C36H41ClN8O4S/c1-4-26(2)45-35(46)44(25-39-45)31-11-9-29(10-12-31)42-17-19-43(20-18-42)30-13-15-32(16-14-30)47-21-33-22-48-36(49-33,27-5-7-28(37)8-6-27)23-50-34-40-38-24-41(34)3/h5-16,24-26,33H,4,17-23H2,1-3H3/t26-,33-,36-/m1/s1",R2|R2|R25|R46|,testing,,20,6
B3DB_regression_392,itraconazole,"2-butan-2-yl-4-[4-[4-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one",CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,55283.0|55283.0|,-0.64,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1",R18|R27|,testing,,20,6
B3DB_regression_394,ketoconazole,"1-[4-[4-[[(2s)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone",CC(=O)N1CCN(c2ccc(OCC3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,16757695.0|16757695.0|16757695.0|,-0.63,"InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23?,26-/m1/s1",R2|R2|R25|,testing,,20,6
B3DB_regression_908,ketoconazole,"1-[4-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone",CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,456201.0|456201.0|,-0.28,"InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1",R46|R20|,testing,,20,6
B3DB_regression_69,paclitaxel,,CC(=O)OC1C(=O)[C@@]2(C)[C@H](C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)C1(OC(C)=O)CO[C@@H]1C[C@@H]2O,nan|,-0.55,"InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35?,36+,37?,38-,40?,45+,46?,47+/m0/s1",R25|,testing,,21,4
B3DB_regression_85,paclitaxel,"[4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate",CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,4666.0|,-0.3,"InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)",R47|,testing,,21,4
B3DB_regression_152,4-fluoropaclitaxel,,CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H]([C@@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)c4ccc(F)cc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,nan|,0.19,"InChI=1S/C47H50FNO14/c1-24-31(61-43(57)36(53)35(27-13-9-7-10-14-27)49-41(55)28-17-19-30(48)20-18-28)22-47(58)40(62-42(56)29-15-11-8-12-16-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)51)39(54)37(60-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23H2,1-6H3,(H,49,55)/t31-,32-,33+,35+,36-,37+,38-,40+,45-,46-,47+/m0/s1",R25|,testing,,21,4
B3DB_regression_153,4-fluoropaclitaxel,"[(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4,12-diacetyloxy-15-[(2r,3s)-3-[(4-fluorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate",CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccc(F)cc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,44297352.0|,0.19,"InChI=1S/C47H50FNO14/c1-24-31(61-43(57)36(53)35(27-13-9-7-10-14-27)49-41(55)28-17-19-30(48)20-18-28)22-47(58)40(62-42(56)29-15-11-8-12-16-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)51)39(54)37(60-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23H2,1-6H3,(H,49,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1",R20|,testing,,21,4
B3DB_regression_70,4-epiminocycline,"(4r,4as,5ar,12ar)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,54749602.0|,-0.52,"InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17+,23-/m0/s1",R25|,testing,,22,2
B3DB_regression_71,minocycline,"(4s,4as,5ar,12ar)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,54675783.0|,-0.52,"InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1",R20|,testing,,22,2
B3DB_regression_75,isotretinoin (13-cis-retinoic acid),"(2z,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate",CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1,5282379.0|,-0.49,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-",R40|,testing,,23,3
B3DB_regression_76,tretinoin,"(2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,444795.0|,-0.49,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+",R43|,testing,,23,3
B3DB_regression_424,11-cis retinoic acid,"3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid",CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O,5538.0|5538.0|5538.0|5538.0|5538.0|5538.0|5538.0|5538.0|5538.0|,-0.49,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)",R2|R2|R8|R27|R21|R25|R27|R46|R47|,testing,,23,3
B3DB_regression_78,pf-4447943,"6-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(oxan-4-yl)-5h-pyrazolo[3,4-d]pyrimidin-4-one",CC1CN(Cc2ncccn2)CC1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,137068312.0|,-0.4,"InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)",R47|,testing,,24,1
B3DB_regression_88,theophylline,"1,3-dimethyl-5h-purine-2,6-dione",CN1C(=O)C2N=CN=C2N(C)C1=O,73684867.0|,-0.29,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3-4H,1-2H3",R36|,testing,,25,5
B3DB_regression_89,"1,3-dimethyl-5,7-dihydro-4h-purine-2,6-dione","1,3-dimethyl-5,7-dihydro-4h-purine-2,6-dione",CN1C(=O)C2NC=NC2N(C)C1=O,3052767.0|,-0.29,"InChI=1S/C7H10N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3-5H,1-2H3,(H,8,9)",R35|,testing,,25,5
B3DB_regression_120,"1,3,7-trimethylxanthine, tms","1,3,7-trimethyl-4,5-dihydropurine-2,6-dione",CN1C(=O)C2C(N=CN2C)N(C)C1=O,427849.0|,-0.06,"InChI=1S/C8H12N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-6H,1-3H3",R35|,testing,,25,5
B3DB_regression_612,paraxanthine,"1,7-dimethyl-5,8-dihydro-3h-purine-2,6-dione",CN1C(=O)NC2=NCN(C)C2C1=O,72743685.0|72743685.0|72743685.0|,0.06,"InChI=1S/C7H10N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h4H,3H2,1-2H3,(H,8,9,13)",R2|R2|R25|,testing,,25,5
B3DB_regression_613,paraxanthine,"1,7-dimethyl-4,5-dihydro-3h-purine-2,6-dione",CN1C(=O)NC2N=CN(C)C2C1=O,23558447.0|23558447.0|23558447.0|,0.06,"InChI=1S/C7H10N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3-5H,1-2H3,(H,9,13)",R18|R26|R27|,testing,,25,5
B3DB_regression_102,y19,"n-[(5s)-2,4-dioxo-6-[(2s,3s,4r)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide",CCC(=O)N[C@@H]1C(=O)NC(=O)NC1=NC[C@H](O)[C@H](O)[C@H](O)CO,135566348.0|,-0.18,"InChI=1S/C12H20N4O7/c1-2-7(20)14-8-10(15-12(23)16-11(8)22)13-3-5(18)9(21)6(19)4-17/h5-6,8-9,17-19,21H,2-4H2,1H3,(H,14,20)(H2,13,15,16,22,23)/t5-,6+,8-,9-/m0/s1",R11|,testing,,26,1
B3DB_regression_107,vorozole,"6-[(s)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole",Cn1nnc2ccc([C@H](c3ccc(Cl)cc3)n3cncn3)cc21,6918191.0|,-0.16,"InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3/t16-/m0/s1",R47|,testing,,27,4
B3DB_regression_335,liarozole,6-[(3-chlorophenyl)-imidazol-1-ylmethyl]-1h-benzimidazole,Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1,60652.0|60652.0|60652.0|60652.0|,-1.0,"InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)",R2|R2|R25|R46|,testing,,27,4
B3DB_regression_516,vorozole,"6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole",Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21,60796.0|60796.0|60796.0|60796.0|60796.0|,-0.16,"InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3",R2|R2|R25|R27|R46|,testing,,27,4
B3DB_regression_689,loreclezole,"1-[(z)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole",Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl,3034012.0|3034012.0|3034012.0|3034012.0|3034012.0|3034012.0|,0.28,InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H/b10-4-,R2|R2|R25|R27|R46|R47|,testing,,27,4
B3DB_regression_113,schembl7481790,"7-(2-methylpyridin-4-yl)-2-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-5-amine",Cc1cc(-c2cc(N)n3nc(-c4ccccn4)nc3c2)ccn1,22629653.0|,-0.1,"InChI=1S/C17H14N6/c1-11-8-12(5-7-19-11)13-9-15(18)23-16(10-13)21-17(22-23)14-4-2-3-6-20-14/h2-10H,18H2,1H3",R47|,testing,,28,1
B3DB_regression_114,17-(dimethylaminoethylamino)-17-demethoxygeldamycin,"[(4z,6z,10z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",COC1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(CC(C)CC(OC)C(O)C(C)/C=C(/C)C1OC(N)=O)C2=O,6121520.0|,-0.09,"InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10-,21-16-",R20|,testing,,29,2
B3DB_regression_115,17-(dimethylaminoethylamino)-17-demethoxygeldamycin,,CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,nan|,-0.09,"InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25-,26+,28-,30-/m0/s1",R25|,testing,,29,2
B3DB_regression_125,dm5,"(7s,9s)-9-acetyl-7-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione",CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,42890.0|,0.0,"InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1",R20|,testing,,30,5
B3DB_regression_192,antibiotic mx 2,"9-ethyl-4,6,9,10,11-pentahydroxy-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7h-tetracene-5,12-dione",CCC1(O)CC(OC2CC(N3CCOCC3)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1O)C(=O)c1cccc(O)c1C3=O,107869.0|,0.56,"InChI=1S/C30H35NO11/c1-3-30(39)12-17(42-18-11-15(24(33)13(2)41-18)31-7-9-40-10-8-31)20-23(29(30)38)28(37)21-22(27(20)36)26(35)19-14(25(21)34)5-4-6-16(19)32/h4-6,13,15,17-18,24,29,32-33,36-39H,3,7-12H2,1-2H3",R25|,testing,,30,5
B3DB_regression_193,morpholinyl oxaunomycin,"(7s,9r,10r)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2r,4s,5s,6s)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7h-tetracene-5,12-dione",CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N3CCOCC3)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O,6917994.0|,0.56,"InChI=1S/C30H35NO11/c1-3-30(39)12-17(42-18-11-15(24(33)13(2)41-18)31-7-9-40-10-8-31)20-23(29(30)38)28(37)21-22(27(20)36)26(35)19-14(25(21)34)5-4-6-16(19)32/h4-6,13,15,17-18,24,29,32-33,36-39H,3,7-12H2,1-2H3/t13-,15-,17-,18-,24+,29+,30+/m0/s1",R20|,testing,,30,5
B3DB_regression_351,nsc169534,"7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1,1691.0|1691.0|1691.0|1691.0|1691.0|1691.0|,-0.83,"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3",R25|R27|R47|R40|R2|R2|,testing,,30,5
B3DB_regression_352,doxorubicin,"(7s,9s)-7-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione",COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,31703.0|31703.0|,-0.83,"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1",R21|R8|,testing,,30,5
B3DB_regression_127,,,N#Cc1c(COc2ccccn2)nc(N)nc1-c1ccco1,nan|,0.0,"InChI=1S/C15H11N5O2/c16-8-10-11(9-22-13-5-1-2-6-18-13)19-15(17)20-14(10)12-4-3-7-21-12/h1-7H,9H2,(H2,17,19,20)",R47|,testing,,31,1
B3DB_regression_130,dipyridamole,"2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol",OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,3108.0|,0.0,"InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2",R25|,testing,,32,1
B3DB_regression_134,"nitrous oxide, 99%",,N#[N+]O,6455345.0|,0.03,InChI=1S/N2O/c1-2-3/p+1,R12|,testing,,33,1
B3DB_regression_137,195055-03-9,"3-[6-(dimethylamino)-4-methylpyridin-3-yl]-2,5-dimethyl-n,n-dipropylpyrazolo[1,5-a]pyrimidin-7-amine",CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12,9821250.0|,0.07,"InChI=1S/C22H32N6/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3/h12-14H,8-11H2,1-7H3",R47|,testing,,34,1
B3DB_regression_138,vinblastine,,CC[C@@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@](CC)(C45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C2)C1,nan|,0.07,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37?,38?,39+,42+,43+,44+,45+,46-/m0/s1",R25|,testing,,35,5
B3DB_regression_324,vincristine,"methyl (1r,9r,10s,11r,12r,19r)-11-acetyloxy-12-ethyl-4-[(13s,15s,17s)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,5978.0|5978.0|,-1.03,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1",R8|R21|,testing,,35,5
B3DB_regression_548,vinblastine,"methyl (1r,9r,10s,11r,12r,19r)-11-acetyloxy-12-ethyl-4-[(13s,15r,17s)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,13342.0|13342.0|,-0.07,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1",R8|R21|,testing,,35,5
B3DB_regression_925,vincristine,"methyl 11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-8-formyl-10-hydroxy-5-methoxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1,3717450.0|3717450.0|3717450.0|3717450.0|3717450.0|,-1.03,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3",R40|R2|R2|R25|R47|,testing,,35,5
B3DB_regression_970,vinblastine,"methyl 11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1,3823887.0|3823887.0|3823887.0|3823887.0|3823887.0|3823887.0|,-0.1,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3",R47|R2|R2|R27|R27|R40|,testing,,35,5
B3DB_regression_141,dehydroevodiamine,"21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,15,17,19-octaen-14-one",CN1C2=C3N=c4ccccc4=C3CCN2C(=O)c2ccccc21,9817839.0|,0.11,"InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3",R20|,testing,,36,1
B3DB_regression_144,,,F/C=C\O/C=C/F,nan|,0.13,"InChI=1S/C4H4F2O/c5-1-3-7-4-2-6/h1-4H/b3-1-,4-2+",R48|,testing,,37,3
B3DB_regression_145,fluorovinyl ether,1-fluoro-2-(2-fluoroethenoxy)ethene,FC=COC=CF,57162790.0|,0.13,InChI=1S/C4H4F2O/c5-1-3-7-4-2-6/h1-4H,R8|,testing,,37,3
B3DB_regression_645,s111,(e)-1-fluoro-2-[(e)-2-fluoroethenoxy]ethene,F/C=C/O/C=C/F,87737353.0|87737353.0|87737353.0|87737353.0|87737353.0|87737353.0|,0.13,"InChI=1S/C4H4F2O/c5-1-3-7-4-2-6/h1-4H/b3-1+,4-2+",R2|R2|R25|R27|R46|R47|,testing,,37,3
B3DB_regression_174,ml,4-(dimethylamino)-2-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]phenol,CN(C)c1ccc(O)c(CNc2cccc3ccc(CO)nc23)c1,71582706.0|,0.38,"InChI=1S/C19H21N3O2/c1-22(2)16-8-9-18(24)14(10-16)11-20-17-5-3-4-13-6-7-15(12-23)21-19(13)17/h3-10,20,23-24H,11-12H2,1-2H3",R47|,testing,,38,1
B3DB_regression_216,chembl3349881,"[(1s,3s,7s,8s,8ar)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2s)-2-methylbutanoate",CC[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,10644939.0|,0.85,"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15+,16+,18-,19-,20+,21+,23+/m1/s1",R25|,testing,,39,3
B3DB_regression_577,simvastatin,"[(1s,3r,7s,8s,8ar)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate",CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,54454.0|54454.0|54454.0|,-0.01,"InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1",R27|R18|R26|,testing,,39,3
B3DB_regression_980,lovastatin,"[(1s,3r,7s,8s,8ar)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2s)-2-methylbutanoate",CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,53232.0|53232.0|53232.0|53232.0|,-0.07,"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1",R18|R26|R27|R20|,testing,,39,3
B3DB_regression_234,4-carboxymethylenebut-2-en-4-olide,2-(5-oxofuran-2-ylidene)acetic acid,O=C(O)C=C1C=CC(=O)O1,120.0|,1.11,"InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)",R8|,testing,,40,1
B3DB_regression_245,clioquinol,5-chloro-7-iodoquinolin-8-ol,Oc1c(I)cc(Cl)c2cccnc12,2788.0|2788.0|2788.0|,-2.4,"InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",R18|R26|R27|,testing,,41,1
B3DB_regression_247,"uk-240,455","n-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-n-(2-hydroxyethyl)methanesulfonamide",CS(=O)(=O)N(CCO)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12,9842188.0|9842188.0|9842188.0|,-2.15,"InChI=1S/C11H11Cl2N3O5S/c1-22(20,21)16(2-3-17)9-7(13)5(12)4-6-8(9)15-11(19)10(18)14-6/h4,17H,2-3H2,1H3,(H,14,18)(H,15,19)",R18|R26|R27|,testing,,42,1
B3DB_regression_248,nitrofurantoin,"1-[(e)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione",O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,5353830.0|5353830.0|5353830.0|5353830.0|,-2.09,"InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+",R2|R2|R25|R46|,testing,,43,1
B3DB_regression_250,33419-42-0,"5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5h-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one",COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,3310.0|3310.0|3310.0|3310.0|3310.0|3310.0|3310.0|3310.0|3310.0|,-2.0,"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3",R2|R2|R8|R12|R21|R25|R35|R40|R47|,testing,,44,2
B3DB_regression_907,etoposide,"(5s,5ar,8ar,9r)-5-[[(2r,4ar,6r,7r,8r,8as)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5h-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one",COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,36462.0|36462.0|,-1.5,"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1",R39|R20|,testing,,44,2
B3DB_regression_263,quercetin,,O=C1c2c(O)cc(O)cc2CC(c2ccc(O)c(O)c2)C1O,nan|nan|nan|nan|,-1.7,"InChI=1S/C16H14O6/c17-9-3-8-4-10(7-1-2-11(18)12(19)5-7)15(21)16(22)14(8)13(20)6-9/h1-3,5-6,10,15,17-21H,4H2",R2|R2|R25|R46|,testing,,45,1
B3DB_regression_270,amethopterin,"2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid",CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,4112.0|4112.0|4112.0|4112.0|4112.0|4112.0|4112.0|4112.0|4112.0|4112.0|,-1.52,"InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)",R12|R25|R35|R47|R40|R2|R2|R8|R21|R27|,testing,,46,2
B3DB_regression_272,methotrexate,"(2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid",CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,126941.0|126941.0|126941.0|,-1.5,"InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1",R39|R43|R5|,testing,,46,2
B3DB_regression_277,biosone,"10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1h-picene-2-carboxylic acid",CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,3230.0|3230.0|3230.0|3230.0|3230.0|3230.0|3230.0|3230.0|3230.0|3230.0|3230.0|3230.0|3230.0|,-1.4,"InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)",R2|R2|R8|R21|R27|R43|R46|R47|R40|R25|R41|R3|R38|,testing,,47,1
B3DB_regression_278,151581-23-6,"8-(3-oxocyclopentyl)-1,3-dipropyl-7h-purine-2,6-dione",CCCn1c(=O)c2[nH]c(C3CCC(=O)C3)nc2n(CCC)c1=O,131584.0|131584.0|131584.0|131584.0|131584.0|131584.0|131584.0|,-1.4,"InChI=1S/C16H22N4O3/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h10H,3-9H2,1-2H3,(H,17,18)",R2|R2|R4|R27|R40|R43|R47|,testing,,48,2
B3DB_regression_279,apaxifylline,"8-[(1s)-3-oxocyclopentyl]-1,3-dipropyl-7h-purine-2,6-dione",CCCn1c(=O)c2[nH]c([C@H]3CCC(=O)C3)nc2n(CCC)c1=O,60949.0|60949.0|60949.0|60949.0|60949.0|60949.0|,-1.4,"InChI=1S/C16H22N4O3/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h10H,3-9H2,1-2H3,(H,17,18)/t10-/m0/s1",R2|R2|R8|R21|R25|R46|,testing,,48,2
B3DB_regression_281,sb 239063,4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]cyclohexan-1-ol,COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1,5166.0|5166.0|5166.0|,-1.4,"InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3",R18|R26|R27|,testing,,49,1
B3DB_regression_284,atorvastatin,"(3r,5r)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid",CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,60823.0|60823.0|60823.0|,-1.36,"InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1",R18|R26|R27|,testing,,50,1
B3DB_regression_293,diclazuril,"2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile",N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,456389.0|456389.0|456389.0|456389.0|,-1.3,"InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)",R2|R2|R25|R46|,testing,,51,1
B3DB_regression_294,compound-9,"3-[[1-(aminomethyl)cyclohexyl]methyl]-4h-1,2,4-oxadiazol-5-one",NCC1(Cc2noc(=O)[nH]2)CCCCC1,135529433.0|135529433.0|135529433.0|,-1.3,"InChI=1S/C10H17N3O2/c11-7-10(4-2-1-3-5-10)6-8-12-9(14)15-13-8/h1-7,11H2,(H,12,13,14)",R18|R26|R27|,testing,,52,3
B3DB_regression_438,cycloleucine,1-aminocyclopentane-1-carboxylic acid,NC1(C(=O)O)CCCC1,2901.0|2901.0|2901.0|2901.0|2901.0|2901.0|,-0.43,"InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)",R2|R2|R20|R25|R27|R46|,testing,,52,3
B3DB_regression_960,gabapentin,2-[1-(aminomethyl)cyclohexyl]acetic acid,NCC1(CC(=O)O)CCCCC1,3446.0|3446.0|3446.0|3446.0|3446.0|3446.0|,-0.19,"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)",R20|R2|R2|R25|R27|R46|,testing,,52,3
B3DB_regression_305,digoxin,"3-[(3s,5r,8r,9s,10s,12r,13s,14s)-3-[(2r,4s,5s,6r)-5-[(2s,4s,5s,6r)-5-[(2s,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one",C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)C(C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,30322.0|30322.0|,-1.23,"InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25?,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1",R8|R21|,testing,,53,2
B3DB_regression_918,cogoxin,"3-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one",CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,3062.0|3062.0|3062.0|3062.0|3062.0|3062.0|,-1.2,"InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3",R47|R2|R2|R25|R27|R40|,testing,,53,2
B3DB_regression_309,y-g12 (bbcpd10),"4-(3-amino-1h-1,2,4-triazol-5-yl)-n,n-dimethylpyridin-2-amine",CN(C)c1cc(-c2n[nH]c(N)n2)ccn1,12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|12889418.0|,-1.17,"InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)",R40|R2|R2|R3|R4|R8|R12|R18|R20|R21|R25|R26|R27|R27|R35|R36|R38|R41|R43|R46|R47|R48|R49|R49|,testing,,54,1
B3DB_regression_311,chembl1950329,n-[1-(cyclohexylmethyl)-2-[(5-ethoxypyridin-2-yl)methyl]benzimidazol-5-yl]-n-methylthiophene-2-sulfonamide,CCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1,57390958.0|57390958.0|57390958.0|57390958.0|57390958.0|,-1.15,"InChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3",R2|R2|R25|R27|R46|,testing,,55,1
B3DB_regression_316,bromocriptine,"5-bromo-n-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12,2443.0|2443.0|2443.0|2443.0|2443.0|2443.0|2443.0|2443.0|2443.0|2443.0|2443.0|,-1.1,"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)",R2|R2|R8|R12|R21|R25|R27|R27|R35|R47|R40|,testing,,56,4
B3DB_regression_317,bromocriptine,"(6ar,9r)-5-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,31101.0|31101.0|,-1.1,"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1",R39|R50|,testing,,56,4
B3DB_regression_318,ergotamine,,CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2C3=CC=CC4NC=CC(=C34)CC21,nan|nan|nan|nan|,-1.1,"InChI=1S/C34H39N5O5/c1-33(32(42)39-27(16-20-8-4-3-5-9-20)31(41)38-15-7-12-28(38)34(39,43)44-33)36-30(40)22-17-24-23-10-6-11-25-29(23)21(13-14-35-25)18-26(24)37(2)19-22/h3-6,8-11,13-14,22,24-28,35,43H,7,12,15-19H2,1-2H3,(H,36,40)",R2|R2|R25|R46|,testing,,56,4
B3DB_regression_403,bromocriptine,,CC(C)CC1C(=O)N2CCC[C@H]2C2O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,nan|nan|nan|,-0.59,"InChI=1S/C32H40BrN5O4/c1-16(2)12-25-29(40)37-11-7-10-23(37)30-38(25)31(41)32(42-30,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-24(20)36(5)15-18/h6,8-9,13,16-18,23-25,30,34H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23+,24-,25?,30?,32-/m1/s1",R18|R26|R27|,testing,,56,4
B3DB_regression_320,cytisine,"7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one",O=c1cccc2n1CC1CNCC2C1,22407.0|22407.0|22407.0|22407.0|22407.0|22407.0|22407.0|22407.0|22407.0|22407.0|22407.0|,-1.09,"InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2",R2|R2|R8|R21|R25|R27|R40|R43|R46|R47|R4|,testing,,57,4
B3DB_regression_557,bromocytisine,"5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one",O=c1c(Br)ccc2n1CC1CNCC2C1,9807561.0|9807561.0|9807561.0|9807561.0|9807561.0|9807561.0|9807561.0|9807561.0|,-0.05,"InChI=1S/C11H13BrN2O/c12-9-1-2-10-8-3-7(4-13-5-8)6-14(10)11(9)15/h1-2,7-8,13H,3-6H2",R2|R2|R8|R27|R40|R43|R47|R4|,testing,,57,4
B3DB_regression_558,3-bromocytisine,"12-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one",O=c1cccc2n1CC1CNC(Br)C2C1,75107290.0|75107290.0|75107290.0|75107290.0|75107290.0|75107290.0|,-0.05,"InChI=1S/C11H13BrN2O/c12-11-8-4-7(5-13-11)6-14-9(8)2-1-3-10(14)15/h1-3,7-8,11,13H,4-6H2",R2|R2|R27|R25|R27|R46|,testing,,57,4
B3DB_regression_559,3-bromocytisine,"(1r,9r)-12-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one",O=c1cccc2n1C[C@H]1CNC(Br)[C@@H]2C1,45268400.0|45268400.0|,-0.05,"InChI=1S/C11H13BrN2O/c12-11-8-4-7(5-13-11)6-14-9(8)2-1-3-10(14)15/h1-3,7-8,11,13H,4-6H2/t7-,8-,11?/m1/s1",R8|R21|,testing,,57,4
B3DB_regression_331,amezinium,6-methoxy-1-phenylpyridazin-1-ium-4-amine,COc1cc(N)cn[n+]1-c1ccccc1,71927.0|71927.0|71927.0|,-1.0,"InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1",R18|R26|R27|,testing,,58,1
B3DB_regression_334,"celecoxib, celebrex",4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,2662.0|2662.0|2662.0|,-1.0,"InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)",R18|R26|R27|,testing,,59,1
B3DB_regression_342,miloxacin,"5-methoxy-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid",COn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,37614.0|37614.0|37614.0|37614.0|37614.0|37614.0|37614.0|37614.0|37614.0|37614.0|37614.0|37614.0|37614.0|37614.0|37614.0|,-0.92,"InChI=1S/C12H9NO6/c1-17-13-4-7(12(15)16)11(14)6-2-9-10(3-8(6)13)19-5-18-9/h2-4H,5H2,1H3,(H,15,16)",R18|R25|R26|R41|R3|R38|R40|R2|R2|R8|R21|R27|R27|R46|R47|,testing,,60,7
B3DB_regression_366,ofloxacin,"7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid",CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,4583.0|4583.0|4583.0|4583.0|,-0.76,"InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)",R2|R2|R25|R46|,testing,,60,7
B3DB_regression_388,nalidixicacid,"1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid",CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,4421.0|4421.0|4421.0|4421.0|4421.0|4421.0|4421.0|4421.0|4421.0|4421.0|4421.0|4421.0|4421.0|,-0.66,"InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)",R2|R2|R8|R21|R27|R43|R46|R47|R40|R25|R41|R3|R38|,testing,,60,7
B3DB_regression_437,fleroxacin,"6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid",CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,3357.0|3357.0|3357.0|3357.0|3357.0|3357.0|,-0.43,"InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)",R2|R2|R20|R25|R27|R46|,testing,,60,7
B3DB_regression_515,pefloxacin,1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,51081.0|51081.0|51081.0|51081.0|51081.0|,-0.16,"InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)",R2|R2|R20|R25|R46|,testing,,60,7
B3DB_regression_741,sparfloxacin,"5-amino-1-cyclopropyl-7-[(3r,5s)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid",C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,60464.0|60464.0|,0.41,"InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+",R20|R25|,testing,,60,7
B3DB_regression_923,norfloxacin,1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,4539.0|4539.0|4539.0|4539.0|4539.0|,-1.1,"InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)",R2|R2|R25|R46|R42|,testing,,60,7
B3DB_regression_353,omeprazole,"6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1h-benzimidazole",COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1,4594.0|4594.0|4594.0|4594.0|4594.0|4594.0|4594.0|4594.0|4594.0|4594.0|4594.0|4594.0|,-0.82,"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)",R4|R11|R21|R25|R27|R43|R46|R47|R2|R2|R8|R40|,testing,,61,1
B3DB_regression_371,roscovitine,2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol,CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,5097.0|5097.0|5097.0|,-0.72,"InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)",R18|R26|R27|,testing,,62,1
B3DB_regression_374,6-mercaptopurine,"3,7-dihydropurine-6-thione",S=c1nc[nH]c2nc[nH]c12,667490.0|667490.0|667490.0|,-0.71,"InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",R18|R26|R27|,testing,,63,7
B3DB_regression_428,temozolomide,"3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide",Cn1nnc2c(C(N)=O)ncn2c1=O,5394.0|5394.0|5394.0|,-0.47,"InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)",R18|R26|R27|,testing,,63,7
B3DB_regression_468,theobromine,"1,5-dimethyl-5h-pyrrolo[2,3-d]pyrimidine-2,4-dione",CC1C=Nc2c1c(=O)[nH]c(=O)n2C,89332960.0|89332960.0|89332960.0|,-0.3,"InChI=1S/C8H9N3O2/c1-4-3-9-6-5(4)7(12)10-8(13)11(6)2/h3-4H,1-2H3,(H,10,12,13)",R18|R26|R27|,testing,,63,7
B3DB_regression_470,"theobromine (3,7-dimethylxanthine)","3,7-dimethylpurine-2,6-dione",Cn1cnc2c1c(=O)[nH]c(=O)n2C,5429.0|5429.0|5429.0|5429.0|5429.0|5429.0|5429.0|5429.0|5429.0|5429.0|5429.0|5429.0|5429.0|5429.0|5429.0|5429.0|5429.0|5429.0|5429.0|5429.0|5429.0|,-0.3,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",R3|R5|R25|R38|R41|R46|R47|R2|R2|R27|R40|R4|R21|R27|R8|R11|R12|R20|R36|R39|R43|,testing,,63,7
B3DB_regression_626,paraxanthine,"1,7-dimethyl-3h-purine-2,6-dione",Cn1c(=O)[nH]c2ncn(C)c2c1=O,4687.0|4687.0|4687.0|4687.0|4687.0|4687.0|4687.0|4687.0|4687.0|4687.0|4687.0|4687.0|4687.0|4687.0|4687.0|4687.0|4687.0|4687.0|,0.1,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)",R40|R3|R12|R35|R36|R38|R39|R41|R43|R44|R47|R2|R2|R8|R21|R27|R27|R5|,testing,,63,7
B3DB_regression_946,theophylline,"1,3-dimethyl-7h-purine-2,6-dione",Cn1c(=O)c2[nH]cnc2n(C)c1=O,2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|2153.0|,-0.3,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",R4|R47|R3|R38|R41|R40|R50|R2|R2|R27|R8|R21|R27|R8|R2|R2|R27|R5|R12|R17|R18|R20|R25|R26|R27|R31|R43|R46|R48|R49|R49|R42|,testing,,63,7
B3DB_regression_978,58-08-2,"1,3,7-trimethylpurine-2,6-dione",Cn1c(=O)c2c(ncn2C)n(C)c1=O,2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|2519.0|,-0.1,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",R5|R3|R11|R17|R46|R47|R48|R12|R25|R36|R49|R49|R27|R43|R2|R2|R21|R27|R8|R50|R40|R18|R26|R27|R4|R38|R41|R3|R44|,testing,,63,7
B3DB_regression_375,quinidine,,C=CC1C[C@@H]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,nan|nan|nan|,-0.7,"InChI=1S/C21H25NO2/c1-3-13-10-15-5-4-14(13)11-18(15)21(23)17-8-9-22-20-7-6-16(24-2)12-19(17)20/h3,6-9,12-15,18,21,23H,1,4-5,10-11H2,2H3/t13?,14-,15-,18-,21-/m0/s1",R18|R26|R27|,testing,,64,4
B3DB_regression_500,quinidine,"(s)-[(2r,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol",C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,5953.0|5953.0|,-0.21,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1",R21|R8|,testing,,64,4
B3DB_regression_630,quinidine (quinine),(5-ethenyl-2-bicyclo[2.2.2]octanyl)-(6-methoxyquinolin-4-yl)methanol,C=CC1CC2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,5009.0|5009.0|5009.0|5009.0|5009.0|5009.0|5009.0|,0.1,"InChI=1S/C21H25NO2/c1-3-13-10-15-5-4-14(13)11-18(15)21(23)17-8-9-22-20-7-6-16(24-2)12-19(17)20/h3,6-9,12-15,18,21,23H,1,4-5,10-11H2,2H3",R2|R2|R25|R27|R38|R41|R46|,testing,,64,4
B3DB_regression_955,quinidine (quinine),(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,1065.0|1065.0|1065.0|1065.0|1065.0|1065.0|1065.0|1065.0|1065.0|1065.0|,-0.2,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3",R12|R36|R47|R27|R2|R2|R27|R40|R3|R4|,testing,,64,4
B3DB_regression_399,s-methylisothiourea,methyl carbamimidothioate,CSC(=N)N,5142.0|5142.0|5142.0|5142.0|5142.0|5142.0|5142.0|5142.0|5142.0|5142.0|5142.0|5142.0|5142.0|5142.0|5142.0|5142.0|,-0.6,"InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)",R3|R38|R18|R25|R26|R41|R40|R2|R2|R8|R21|R27|R27|R43|R46|R47|,testing,,65,2
B3DB_regression_479,unii-13w6wjx09r,2-fluoroethyl carbamimidothioate,N=C(N)SCCF,10011896.0|10011896.0|10011896.0|10011896.0|10011896.0|10011896.0|10011896.0|10011896.0|10011896.0|10011896.0|10011896.0|10011896.0|10011896.0|10011896.0|,-0.27,"InChI=1S/C3H7FN2S/c4-1-2-7-3(5)6/h1-2H2,(H3,5,6)",R46|R2|R2|R27|R25|R41|R3|R38|R40|R8|R21|R27|R43|R47|,testing,,65,2
B3DB_regression_402,s 18986,"(3as)-2,3,3a,4-tetrahydro-1h-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide",O=S1(=O)N[C@H]2CCCN2c2ccccc21,637863.0|637863.0|637863.0|,-0.6,"InChI=1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m1/s1",R18|R26|R27|,testing,,66,1
B3DB_regression_412,zolpidem,,CC1=CN2C(CC(=O)N(C)C)=C(c3ccc(C)cc3)NC2C=C1,nan|nan|nan|nan|,-0.54,"InChI=1S/C19H23N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12,17,20H,11H2,1-4H3",R2|R2|R25|R46|,testing,,67,2
B3DB_regression_937,zolpidem,"n,n-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide",Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,5732.0|5732.0|5732.0|5732.0|5732.0|5732.0|5732.0|5732.0|5732.0|5732.0|5732.0|5732.0|5732.0|5732.0|,-0.48,"InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3",R18|R26|R27|R4|R21|R27|R43|R47|R50|R2|R2|R8|R27|R40|,testing,,67,2
B3DB_regression_417,bis(chloroethyl)nitrosourea (carmustine) (bcnu),"1,3-bis(2-chloroethyl)-1-nitrosourea",O=NN(CCCl)C(=O)NCCCl,2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|,-0.52,"InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)",R3|R11|R12|R17|R21|R25|R27|R35|R36|R38|R41|R43|R46|R47|R48|R49|R2|R2|R8|R27|R40|,testing,,68,1
B3DB_regression_440,topotecan,"(19s)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione",CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,60700.0|60700.0|60700.0|60700.0|60700.0|60700.0|,-0.42,"InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1",R2|R2|R20|R25|R27|R46|,testing,,69,4
B3DB_regression_441,topotecan,,CC[S@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(CN(C)C)c(O)cc3nc2-1,nan|nan|nan|,-0.42,"InChI=1S/C22H23N3O5S/c1-4-31(29)19-8-17-20-14(10-25(17)21(27)15(19)11-30-22(31)28)6-12-5-13(9-24(2)3)18(26)7-16(12)23-20/h5-8,26,29H,4,9-11H2,1-3H3",R18|R26|R27|,testing,,69,4
B3DB_regression_473,camptothecin,"(19s)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione",CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,24360.0|24360.0|24360.0|24360.0|24360.0|24360.0|,-0.29,"InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1",R2|R2|R20|R25|R27|R46|,testing,,69,4
B3DB_regression_474,camptothecin,,CC[S@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,nan|nan|nan|,-0.29,"InChI=1S/C19H16N2O4S/c1-2-26(24)16-8-15-17-12(7-11-5-3-4-6-14(11)20-17)9-21(15)18(22)13(16)10-25-19(26)23/h3-8,24H,2,9-10H2,1H3",R18|R26|R27|,testing,,69,4
B3DB_regression_443,mgs0028,"(1r,2s,5s,6s)-2-amino-6-fluoro-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid",N[C@@]1(C(=O)O)CC(=O)[C@@H]2[C@H]1[C@@]2(F)C(=O)O,9837317.0|9837317.0|9837317.0|9837317.0|9837317.0|9837317.0|,-0.41,"InChI=1S/C8H8FNO5/c9-8(6(14)15)3-2(11)1-7(10,4(3)8)5(12)13/h3-4H,1,10H2,(H,12,13)(H,14,15)/t3-,4-,7+,8-/m1/s1",R2|R2|R20|R25|R27|R46|,testing,,70,1
B3DB_regression_444,acrylonitrile,prop-2-enenitrile,C=CC#N,7855.0|7855.0|7855.0|7855.0|7855.0|7855.0|7855.0|7855.0|7855.0|7855.0|7855.0|7855.0|7855.0|7855.0|,-0.4,"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2",R2|R2|R8|R27|R40|R3|R21|R25|R27|R38|R41|R43|R46|R47|,testing,,71,6
B3DB_regression_510,"1,3-butadiene (divinyl)","buta-1,3-diene",C=CC=C,7845.0|7845.0|7845.0|7845.0|7845.0|7845.0|7845.0|7845.0|7845.0|7845.0|7845.0|7845.0|7845.0|7845.0|,-0.17,"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2",R2|R2|R8|R21|R27|R27|R43|R46|R47|R40|R3|R38|R25|R41|,testing,,71,6
B3DB_regression_550,propene,prop-1-ene,C=CC,8252.0|8252.0|8252.0|8252.0|8252.0|8252.0|8252.0|8252.0|8252.0|8252.0|8252.0|8252.0|8252.0|8252.0|,-0.06,"InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3",R3|R21|R25|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40|,testing,,71,6
B3DB_regression_631,fluoromar,"2-ethenoxy-1,1,1-trifluoroethane",C=COCC(F)(F)F,9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|9844.0|,0.1,"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2",R5|R2|R2|R8|R11|R12|R17|R18|R21|R22|R25|R26|R27|R27|R32|R33|R35|R36|R39|R43|R44|R46|R48|R49|R40|R3|R38|R41|R47|,testing,,71,6
B3DB_regression_644,3891-33-6,"1,4-bis(ethenoxy)butane",C=COCCCCOC=C,77501.0|77501.0|77501.0|77501.0|77501.0|77501.0|77501.0|77501.0|77501.0|77501.0|,0.12,"InChI=1S/C8H14O2/c1-3-9-7-5-6-8-10-4-2/h3-4H,1-2,5-8H2",R2|R2|R8|R21|R25|R27|R27|R43|R46|R47|,testing,,71,6
B3DB_regression_993,divinylether,ethenoxyethene,C=COC=C,8024.0|8024.0|8024.0|8024.0|8024.0|8024.0|8024.0|8024.0|8024.0|8024.0|8024.0|8024.0|8024.0|8024.0|8024.0|8024.0|8024.0|,0.1,"InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2",R43|R5|R12|R35|R39|R40|R2|R2|R3|R8|R25|R27|R38|R41|R46|R47|R44|,testing,,71,6
B3DB_regression_446,"tramiprosate, alzhemed",3-aminopropane-1-sulfonic acid,NCCCS(=O)(=O)O,1646.0|1646.0|1646.0|,-0.4,"InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)",R18|R26|R27|,testing,,72,1
B3DB_regression_448,compound 6h,"5-cyclopropyl-2-(3,5-dimethoxyanilino)-7-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide",COc1cc(Nc2nn3c(NC(CO)C(C)C)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1,75029315.0|75029315.0|75029315.0|,-0.39,"InChI=1S/C23H30N6O4/c1-12(2)18(11-30)26-19-10-17(13-5-6-13)27-23-20(21(24)31)22(28-29(19)23)25-14-7-15(32-3)9-16(8-14)33-4/h7-10,12-13,18,26,30H,5-6,11H2,1-4H3,(H2,24,31)(H,25,28)",R18|R26|R27|,testing,,73,1
B3DB_regression_450,alpha-(4-pyridyl-1-oxide)-n-tert-butylnitrone,tert-butyl-[(1-oxidopyridin-4-ylidene)methyl]-oxoazanium,CC(C)(C)[N+](=O)C=C1C=CN([O-])C=C1,92375.0|92375.0|92375.0|92375.0|,-0.38,"InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3",R8|R21|R27|R3|,testing,,74,1
B3DB_regression_451,nolpitantium,"1-[(3s)-3-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone;chloride",CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1,108167.0|108167.0|108167.0|,-0.37,"InChI=1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36?,37-,41?/m1/s1",R18|R27|R26|,testing,,75,1
B3DB_regression_452,escitalopram,(1s)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3h-2-benzofuran-5-carbonitrile,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,146570.0|146570.0|146570.0|,-0.37,"InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1",R18|R26|R27|,testing,,76,2
B3DB_regression_1050,citalopram,1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3h-2-benzofuran-5-carbonitrile,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,2771.0|2771.0|2771.0|2771.0|2771.0|2771.0|2771.0|2771.0|2771.0|2771.0|,0.99,"InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3",R42|R18|R26|R27|R2|R2|R20|R25|R27|R46|,testing,,76,2
B3DB_regression_472,7439-93-2,lithium,[Li+],3028194.0|3028194.0|3028194.0|,-0.3,InChI=1S/Li,R18|R26|R27|,testing,,77,1
B3DB_regression_482,alaptide,"(8s)-8-methyl-6,9-diazaspiro[4.5]decane-7,10-dione",C[C@@H]1NC(=O)C2(CCCC2)NC1=O,119329.0|119329.0|,-0.26,"InChI=1S/C9H14N2O2/c1-6-7(12)11-9(8(13)10-6)4-2-3-5-9/h6H,2-5H2,1H3,(H,10,13)(H,11,12)/t6-/m0/s1",R21|R8|,testing,,78,2
B3DB_regression_952,107447-22-3,"8-methyl-6,9-diazaspiro[4.5]decane-7,10-dione",CC1NC(=O)C2(CCCC2)NC1=O,541931.0|541931.0|541931.0|541931.0|541931.0|541931.0|541931.0|541931.0|541931.0|541931.0|,-0.26,"InChI=1S/C9H14N2O2/c1-6-7(12)11-9(8(13)10-6)4-2-3-5-9/h6H,2-5H2,1H3,(H,10,13)(H,11,12)",R18|R26|R27|R3|R27|R43|R47|R2|R2|R27|,testing,,78,2
B3DB_regression_488,1-(3-fluoropropyl)-2-nitroimidazole (fpn),1-(3-fluoropropyl)-2-nitroimidazole,O=[N+]([O-])c1nccn1CCCF,10352163.0|10352163.0|10352163.0|10352163.0|10352163.0|10352163.0|10352163.0|10352163.0|10352163.0|10352163.0|10352163.0|10352163.0|10352163.0|10352163.0|,-0.24,"InChI=1S/C6H8FN3O2/c7-2-1-4-9-5-3-8-6(9)10(11)12/h3,5H,1-2,4H2",R3|R21|R25|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40|,testing,,79,4
B3DB_regression_514,1-(8-fluorooctyl)-2-nitroimidazole (fon),1-(8-fluorooctyl)-2-nitroimidazole,O=[N+]([O-])c1nccn1CCCCCCCCF,10377120.0|10377120.0|10377120.0|10377120.0|10377120.0|10377120.0|10377120.0|10377120.0|10377120.0|10377120.0|10377120.0|10377120.0|10377120.0|10377120.0|,-0.17,"InChI=1S/C11H18FN3O2/c12-7-5-3-1-2-4-6-9-14-10-8-13-11(14)15(16)17/h8,10H,1-7,9H2",R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,testing,,79,4
B3DB_regression_581,fluoromisonidazole,1-fluoro-3-(2-nitroimidazol-1-yl)propan-2-ol,O=[N+]([O-])c1nccn1CC(O)CF,92242.0|92242.0|92242.0|92242.0|92242.0|92242.0|92242.0|92242.0|,-0.01,"InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2",R2|R2|R21|R27|R27|R43|R47|R8|,testing,,79,4
B3DB_regression_582,"misonidazole,fluoro",1-(fluoromethoxy)-3-(2-nitroimidazol-1-yl)propan-2-ol,O=[N+]([O-])c1nccn1CC(O)COCF,23274095.0|23274095.0|23274095.0|23274095.0|23274095.0|23274095.0|23274095.0|23274095.0|23274095.0|23274095.0|23274095.0|23274095.0|23274095.0|23274095.0|23274095.0|23274095.0|23274095.0|23274095.0|,-0.01,"InChI=1S/C7H10FN3O4/c8-5-15-4-6(12)3-10-2-1-9-7(10)11(13)14/h1-2,6,12H,3-5H2",R2|R2|R2|R2|R3|R3|R8|R25|R27|R27|R38|R38|R41|R41|R43|R46|R47|R40|,testing,,79,4
B3DB_regression_489,propargyl alcohol,prop-2-yn-1-ol,C#CCO,7859.0|7859.0|7859.0|7859.0|7859.0|7859.0|7859.0|7859.0|7859.0|7859.0|7859.0|7859.0|7859.0|7859.0|,-0.23,"InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2",R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,testing,,80,1
B3DB_regression_493,schembl5488979,"n-(cyclopropylmethyl)-7-(2,4-dichlorophenyl)-2-methyl-n-propyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine",CCCN(CC1CC1)c1nc(C)nc2c1CCN2c1ccc(Cl)cc1Cl,69460881.0|69460881.0|69460881.0|,-0.22,"InChI=1S/C20H24Cl2N4/c1-3-9-25(12-14-4-5-14)19-16-8-10-26(20(16)24-13(2)23-19)18-7-6-15(21)11-17(18)22/h6-7,11,14H,3-5,8-10,12H2,1-2H3",R18|R26|R27|,testing,,81,2
B3DB_regression_720,compound-4fi,"7-(2,4-dichlorophenyl)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine",Cc1nc2c(c(-n3ccc(C(F)(F)F)n3)n1)CCN2c1ccc(Cl)cc1Cl,16721039.0|16721039.0|16721039.0|,0.36,"InChI=1S/C17H12Cl2F3N5/c1-9-23-15-11(4-6-26(15)13-3-2-10(18)8-12(13)19)16(24-9)27-7-5-14(25-27)17(20,21)22/h2-3,5,7-8H,4,6H2,1H3",R18|R26|R27|,testing,,81,2
B3DB_regression_499,fluconazole,"2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol",OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,3365.0|3365.0|3365.0|3365.0|3365.0|,-0.22,"InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2",R2|R2|R25|R27|R46|,testing,,82,1
B3DB_regression_505,thioperamide,n-cyclohexyl-4-(1h-imidazol-5-yl)piperidine-1-carbothioamide,S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1,3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|3035905.0|,-0.2,"InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)",R5|R8|R21|R27|R2|R2|R27|R35|R36|R39|R49|R3|R11|R12|R18|R20|R25|R26|R27|R38|R40|R41|R43|R46|R47|R48|,testing,,83,1
B3DB_regression_513,pralidoxime,(ne)-n-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine,C[n+]1ccccc1/C=N/O,135484646.0|135398747.0|135398747.0|135398747.0|135398747.0|135398747.0|,-0.17,"InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1",R20|R2|R2|R25|R27|R46|,testing,,84,1
B3DB_regression_518,7439-90-9,krypton,[Kr],5416.0|5416.0|5416.0|5416.0|5416.0|,-0.16,InChI=1S/Kr,R3|R12|R21|R27|R40|,testing,,85,1
B3DB_regression_521,daidzein ok,7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,5281708.0|5281708.0|5281708.0|5281708.0|5281708.0|5281708.0|5281708.0|5281708.0|5281708.0|5281708.0|5281708.0|5281708.0|5281708.0|5281708.0|5281708.0|5281708.0|5281708.0|,-0.15,"InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H",R2|R2|R8|R27|R40|R3|R18|R21|R25|R26|R27|R27|R38|R41|R43|R46|R47|,testing,,86,1
B3DB_regression_522,sr-4688,(e)-4-thiophen-2-ylbut-3-en-2-one,CC(=O)/C=C/c1cccs1,735949.0|735949.0|735949.0|,-0.14,"InChI=1S/C8H8OS/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4+",R18|R26|R27|,testing,,87,1
B3DB_regression_537,"rofecoxib, vioxx",3-(4-methylsulfonylphenyl)-4-phenyl-2h-furan-5-one,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,5090.0|5090.0|5090.0|5090.0|5090.0|5090.0|5090.0|5090.0|5090.0|,-0.1,"InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3",R2|R2|R18|R20|R25|R26|R27|R27|R46|,testing,,88,1
B3DB_regression_539,"2,3,5,6-tetramethylpyrazine","2,3,5,6-tetramethylpyrazine",Cc1nc(C)c(C)nc1C,14296.0|14296.0|14296.0|,-0.1,InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3,R18|R26|R27|,testing,,89,1
B3DB_regression_567,water,oxidane,O,962.0|962.0|962.0|962.0|962.0|962.0|,-0.04,InChI=1S/H2O/h1H2,R3|R21|R27|R38|R41|R40|,testing,,90,1
B3DB_regression_569,pentylenetetrazole (metrazole),"6,7,8,9-tetrahydro-5h-tetrazolo[1,5-a]azepine",C1CCc2nnnn2CC1,5917.0|5917.0|5917.0|5917.0|5917.0|5917.0|5917.0|5917.0|5917.0|5917.0|5917.0|5917.0|5917.0|5917.0|,-0.03,InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2,R3|R21|R25|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40|,testing,,91,1
B3DB_regression_573,"1-chloro-2,2-difluoroethylene","2-chloro-1,1-difluoroethene",FC(F)=CCl,9664.0|9664.0|9664.0|9664.0|9664.0|9664.0|9664.0|9664.0|9664.0|9664.0|9664.0|9664.0|,-0.02,InChI=1S/C2HClF2/c3-1-2(4)5/h1H,R2|R2|R3|R8|R21|R25|R27|R27|R38|R41|R46|R47|,testing,,92,5
B3DB_regression_606,"trans-1,2-dichloroethylene","(e)-1,2-dichloroethene",Cl/C=C/Cl,638186.0|638186.0|638186.0|638186.0|638186.0|638186.0|638186.0|638186.0|638186.0|638186.0|638186.0|,0.04,InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+,R8|R2|R2|R21|R25|R27|R38|R40|R41|R46|R47|,testing,,92,5
B3DB_regression_724,tetrachloroethylene,"1,1,2,2-tetrachloroethene",ClC(Cl)=C(Cl)Cl,31373.0|31373.0|31373.0|31373.0|31373.0|31373.0|31373.0|31373.0|31373.0|31373.0|31373.0|31373.0|31373.0|31373.0|,0.37,InChI=1S/C2Cl4/c3-1(4)2(5)6,R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,testing,,92,5
B3DB_regression_968,"cis-1,2-dichloroethylene","(z)-1,2-dichloroethene",Cl/C=C\Cl,643833.0|643833.0|643833.0|643833.0|643833.0|643833.0|,-0.13,InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-,R21|R38|R40|R41|R47|R43|,testing,,92,5
B3DB_regression_1006,trichloroethene,"1,1,2-trichloroethene",ClC=C(Cl)Cl,6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|6575.0|,0.3,InChI=1S/C2HCl3/c3-1-2(4)5/h1H,R3|R38|R41|R47|R40|R5|R21|R27|R8|R2|R2|R27|R12|R17|R18|R22|R25|R26|R27|R32|R33|R35|R36|R39|R44|R44|R46|R48|R49|,testing,,92,5
B3DB_regression_576,414910-27-3,"4-(4-acetylpiperazin-1-yl)-n-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-n-methylpiperidine-1-carboxamide",CC(=O)N1CCN(C2CCN(C(=O)N(C)C(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3C)C2)CC1,10232719.0|10232719.0|10232719.0|,-0.01,"InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3",R18|R26|R27|,testing,,93,1
B3DB_regression_585,methane,methane,C,297.0|297.0|297.0|297.0|297.0|297.0|297.0|297.0|297.0|297.0|297.0|297.0|297.0|297.0|297.0|297.0|297.0|297.0|297.0|297.0|297.0|297.0|297.0|297.0|,0.0,InChI=1S/CH4/h1H4,R5|R3|R21|R27|R38|R41|R40|R2|R2|R11|R12|R18|R22|R25|R26|R27|R32|R33|R35|R39|R44|R46|R48|R49|,testing,,94,1
B3DB_regression_586,198968-25-1,"1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-en-1-amine",C=CCC(N)c1ccccc1-c1noc2ccccc12,9861160.0|9861160.0|9861160.0|9861160.0|9861160.0|9861160.0|9861160.0|9861160.0|9861160.0|9861160.0|9861160.0|9861160.0|9861160.0|9861160.0|9861160.0|9861160.0|9861160.0|,0.0,"InChI=1S/C17H16N2O/c1-2-7-15(18)12-8-3-4-9-13(12)17-14-10-5-6-11-16(14)20-19-17/h2-6,8-11,15H,1,7,18H2",R2|R2|R3|R8|R21|R25|R27|R27|R36|R38|R41|R43|R46|R47|R49|R4|R40|,testing,,95,1
B3DB_regression_588,dronabinol,"(6ar,10ar)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol",CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,16078.0|16078.0|16078.0|16078.0|16078.0|,0.0,"InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1",R2|R2|R25|R27|R46|,testing,,96,1
B3DB_regression_596,oxirane,oxirane,C1CO1,6354.0|6354.0|6354.0|6354.0|6354.0|6354.0|6354.0|6354.0|6354.0|6354.0|6354.0|6354.0|6354.0|,0.01,InChI=1S/C2H4O/c1-2-3-1/h1-2H2,R8|R40|R2|R2|R3|R21|R25|R27|R27|R38|R41|R46|R47|,testing,,97,1
B3DB_regression_599,nitrogen,molecular nitrogen,N#N,947.0|947.0|947.0|947.0|947.0|947.0|947.0|947.0|947.0|947.0|947.0|,0.03,InChI=1S/N2/c1-2,R40|R11|R12|R21|R22|R27|R32|R33|R44|R48|R49|,testing,,98,1
B3DB_regression_600,argon,argon,[Ar],23968.0|23968.0|23968.0|23968.0|23968.0|23968.0|23968.0|,0.03,InChI=1S/Ar,R40|R3|R12|R21|R27|R44|R49|,testing,,99,1
B3DB_regression_601,nitrous oxide,nitrous oxide,[N-]=[N+]=O,948.0|948.0|948.0|948.0|948.0|948.0|948.0|948.0|948.0|948.0|948.0|948.0|948.0|948.0|,0.03,InChI=1S/N2O/c1-2-3,R2|R2|R8|R27|R40|R3|R11|R21|R27|R38|R41|R44|R48|R49|,testing,,100,1
B3DB_regression_602,nitrogen,hydrazine,NN,9321.0|9321.0|9321.0|,0.03,InChI=1S/H4N2/c1-2/h1-2H2,R3|R38|R41|,testing,,101,1
B3DB_regression_629,terbinafine,"[(e)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium",CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,1549008.0|1549008.0|1549008.0|1549008.0|1549008.0|1549008.0|1549008.0|1549008.0|1549008.0|1549008.0|1549008.0|1549008.0|1549008.0|1549008.0|,0.1,"InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+",R4|R2|R2|R25|R27|R43|R46|R40|R47|R38|R18|R26|R41|R27|,testing,,102,2
B3DB_regression_990,terbinafine,"n,6,6-trimethyl-n-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine",CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12,5402.0|5402.0|5402.0|5402.0|,0.08,"InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3",R8|R21|R27|R3|,testing,,102,2
B3DB_regression_638,dehydroevodiamine,"21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),4,6,8,15,17,19-heptaen-14-one",C[n+]1c2n(c(=O)c3ccccc31)CCC1c3ccccc3NC21,125676.0|125676.0|125676.0|125676.0|125676.0|,0.11,"InChI=1S/C19H18N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,13,17,20H,10-11H2,1H3/q+1",R2|R2|R25|R27|R46|,testing,,103,1
B3DB_regression_642,"2-(5,6-dichloroindazol-1-yl)ethanamine","2-(5,6-dichloroindazol-1-yl)ethanamine",NCCn1ncc2cc(Cl)c(Cl)cc21,44214615.0|44214615.0|44214615.0|44214615.0|44214615.0|44214615.0|44214615.0|,0.11,"InChI=1S/C9H9Cl2N3/c10-7-3-6-5-13-14(2-1-12)9(6)4-8(7)11/h3-5H,1-2,12H2",R2|R2|R8|R27|R43|R47|R48|,testing,,104,1
B3DB_regression_666,"ptk-787, vatalanib",n-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,151194.0|151194.0|151194.0|,0.2,"InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)",R18|R26|R27|,testing,,105,1
B3DB_regression_668,7440-01-9,neon,[Ne],23935.0|23935.0|23935.0|23935.0|23935.0|23935.0|23935.0|,0.2,InChI=1S/Ne,R3|R12|R21|R27|R40|R44|R49|,testing,,106,1
B3DB_regression_683,nsc 350386,,CCOC(=O)Cc1cc2c(c(N)n1)N=C(c1ccccc1)C(C)N2,nan|nan|nan|,0.27,"InChI=1S/C18H20N4O2/c1-3-24-15(23)10-13-9-14-17(18(19)21-13)22-16(11(2)20-14)12-7-5-4-6-8-12/h4-9,11,20H,3,10H2,1-2H3,(H2,19,21)",R18|R26|R27|,testing,,107,2
B3DB_regression_716,nsc 269416,"ethyl n-[5-amino-3-[(4-methoxy-n-methylanilino)methyl]-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate",CCOC(=O)Nc1cc2c(c(N)n1)N=C(CN(C)c1ccc(OC)cc1)CN2,320742.0|320742.0|320742.0|,0.36,"InChI=1S/C19H24N6O3/c1-4-28-19(26)24-16-9-15-17(18(20)23-16)22-12(10-21-15)11-25(2)13-5-7-14(27-3)8-6-13/h5-9,21H,4,10-11H2,1-3H3,(H3,20,23,24,26)",R18|R26|R27|,testing,,107,2
B3DB_regression_692,66104-22-1,"9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline",CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21,4745.0|4745.0|4745.0|4745.0|4745.0|4745.0|4745.0|4745.0|4745.0|4745.0|4745.0|,0.3,"InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3",R12|R25|R27|R35|R43|R46|R47|R2|R2|R27|R40|,testing,,108,2
B3DB_regression_693,pergolide,"(6ar,9r,10ar)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline",CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,47811.0|47811.0|47811.0|47811.0|47811.0|,0.3,"InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1",R5|R21|R39|R50|R8|,testing,,108,2
B3DB_regression_697,fr260010,"n-[3-(4-methylimidazol-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine",Cc1cn(-c2cccc(Nc3ncnc4c3CCc3ccccc3-4)c2)cn1,9968450.0|9968450.0|9968450.0|,0.3,"InChI=1S/C22H19N5/c1-15-12-27(14-25-15)18-7-4-6-17(11-18)26-22-20-10-9-16-5-2-3-8-19(16)21(20)23-13-24-22/h2-8,11-14H,9-10H2,1H3,(H,23,24,26)",R18|R26|R27|,testing,,109,1
B3DB_regression_698,sevoflurane,"1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane",FCOC(C(F)(F)F)C(F)(F)F,5206.0|5206.0|5206.0|5206.0|5206.0|5206.0|5206.0|5206.0|5206.0|5206.0|5206.0|5206.0|5206.0|,0.3,"InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2",R3|R21|R25|R27|R38|R41|R43|R47|R2|R2|R8|R27|R40|,testing,,110,1
B3DB_regression_699,riluzole,"6-(trifluoromethoxy)-1,3-benzothiazol-2-amine",Nc1nc2ccc(OC(F)(F)F)cc2s1,5070.0|5070.0|5070.0|,0.3,"InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)",R27|R18|R26|,testing,,111,2
B3DB_regression_996,2-(3'-iodo-4'-aminophenyl)-6-hydroxybenzothiazole,"2-(4-amino-3-iodophenyl)-1,3-benzothiazol-6-ol",Nc1ccc(-c2nc3ccc(O)cc3s2)cc1I,10451635.0|10451635.0|10451635.0|10451635.0|10451635.0|10451635.0|10451635.0|10451635.0|10451635.0|10451635.0|10451635.0|10451635.0|,0.2,"InChI=1S/C13H9IN2OS/c14-9-5-7(1-3-10(9)15)13-16-11-4-2-8(17)6-12(11)18-13/h1-6,17H,15H2",R45|R36|R21|R25|R27|R43|R46|R47|R2|R2|R8|R27|,testing,,111,2
B3DB_regression_700,ethylene,ethene,C=C,6325.0|6325.0|6325.0|6325.0|6325.0|6325.0|6325.0|6325.0|6325.0|6325.0|6325.0|,0.3,InChI=1S/C2H4/c1-2/h1-2H2,R3|R25|R38|R41|R40|R2|R2|R8|R27|R43|R46|,testing,,112,1
B3DB_regression_733,elegas,hexafluoro-lambda6-sulfane,FS(F)(F)(F)(F)F,17358.0|17358.0|17358.0|17358.0|17358.0|17358.0|17358.0|17358.0|17358.0|17358.0|17358.0|17358.0|17358.0|17358.0|17358.0|17358.0|17358.0|,0.4,"InChI=1S/F6S/c1-7(2,3,4,5)6",R12|R25|R44|R46|R48|R49|R2|R2|R27|R8|R21|R27|R40|R3|R38|R41|R5|,testing,,113,1
B3DB_regression_736,tibolone,,C#CC1(O)CCC2C3C(C)CC4=C(CCC(=O)C4)C3CCC21,nan|nan|nan|,0.4,"InChI=1S/C20H26O2/c1-3-20(22)9-8-17-18(20)7-6-16-15-5-4-14(21)11-13(15)10-12(2)19(16)17/h1,12,16-19,22H,4-11H2,2H3",R18|R26|R27|,testing,,114,3
B3DB_regression_737,tibolone,"17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one",C#CC1(O)CCC2C3C(C)CC4=C(CCC(=O)C4)C3CCC21C,5470.0|5470.0|5470.0|5470.0|5470.0|5470.0|5470.0|5470.0|5470.0|5470.0|5470.0|5470.0|5470.0|5470.0|5470.0|5470.0|5470.0|5470.0|,0.4,"InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3",R3|R4|R12|R25|R27|R35|R36|R38|R41|R43|R46|R47|R49|R50|R2|R2|R27|R40|,testing,,114,3
B3DB_regression_738,tibolone,"(7r,8r,9s,13s,14s,17r)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one",C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,444008.0|444008.0|444008.0|444008.0|444008.0|,0.4,"InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1",R5|R21|R39|R44|R8|,testing,,114,3
B3DB_regression_744,148372-04-7,"3-[5-[(2,4-dimethoxyphenyl)methylidene]-3,4-dihydro-2h-pyridin-6-yl]pyridine",COc1ccc(C=C2CCCN=C2c2cccnc2)c(OC)c1,122226.0|122226.0|122226.0|,0.42,"InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3",R18|R26|R27|,testing,,115,1
B3DB_regression_761,"9h-pyrido[3,4-b]indole","9h-pyrido[3,4-b]indole",c1ccc2c(c1)[nH]c1cnccc12,64961.0|64961.0|64961.0|64961.0|64961.0|64961.0|,0.48,"InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H",R2|R2|R20|R25|R27|R46|,testing,,116,1
B3DB_regression_762,pyrimethamine,"5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine",CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,4993.0|4993.0|4993.0|,0.49,"InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)",R18|R26|R27|,testing,,117,4
B3DB_regression_806,etoprine,"5-(3,4-dichlorophenyl)-6-ethylpyrimidine-2,4-diamine",CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,29142.0|29142.0|29142.0|,0.65,"InChI=1S/C12H12Cl2N4/c1-2-9-10(11(15)18-12(16)17-9)6-3-4-7(13)8(14)5-6/h3-5H,2H2,1H3,(H4,15,16,17,18)",R18|R26|R27|,testing,,117,4
B3DB_regression_828,metoprine,"5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine",Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,24466.0|24466.0|24466.0|,0.81,"InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)",R18|R26|R27|,testing,,117,4
B3DB_regression_1020,lamotrigine,"6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine",Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,3878.0|3878.0|3878.0|3878.0|3878.0|3878.0|3878.0|3878.0|3878.0|3878.0|3878.0|3878.0|3878.0|3878.0|3878.0|3878.0|3878.0|3878.0|3878.0|3878.0|3878.0|,0.48,"InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)",R36|R20|R8|R21|R27|R43|R18|R26|R27|R2|R2|R27|R40|R3|R25|R38|R41|R42|R46|R47|R50|,testing,,117,4
B3DB_regression_782,nebivolol,"1-(6-fluoro-3,4-dihydro-2h-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2h-chromen-2-yl)-2-hydroxyethyl]amino]ethanol",OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,71301.0|71301.0|71301.0|71301.0|71301.0|71301.0|,0.57,"InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2",R2|R2|R25|R27|R46|R47|,testing,,118,1
B3DB_regression_793,carbon disulfide,,S=C=S,6348.0|6348.0|6348.0|6348.0|6348.0|6348.0|6348.0|6348.0|6348.0|6348.0|6348.0|6348.0|6348.0|6348.0|,0.6,InChI=1S/CS2/c2-1-3,R2|R2|R3|R11|R12|R21|R25|R27|R27|R38|R41|R46|R49|R40|,testing,,119,1
B3DB_regression_797,rolipram,4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,5092.0|5092.0|5092.0|5092.0|5092.0|5092.0|5092.0|5092.0|5092.0|5092.0|5092.0|5092.0|5092.0|5092.0|5092.0|5092.0|5092.0|,0.61,"InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)",R3|R18|R21|R25|R26|R27|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40|,testing,,120,1
B3DB_regression_802,"4-iodo-n,n'-isopropyl-m- xylenediamine",,CCC(C)Nc1ccc(I)c(NC(C)CC)c1,nan|nan|nan|nan|nan|nan|nan|nan|nan|nan|nan|nan|,0.64,"InChI=1S/C14H23IN2/c1-5-10(3)16-12-7-8-13(15)14(9-12)17-11(4)6-2/h7-11,16-17H,5-6H2,1-4H3",R2|R2|R8|R27|R40|R3|R25|R38|R41|R43|R46|R47|,testing,,121,1
B3DB_regression_846,3-methylhexane,,C=C([CH]CC)CC,520668.0|520668.0|,0.9,"InChI=1S/C7H13/c1-4-6-7(3)5-2/h6H,3-5H2,1-2H3",R8|R21|,testing,,122,1
B3DB_regression_900,bupropion (zyban),2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,444.0|444.0|444.0|444.0|444.0|444.0|444.0|444.0|444.0|444.0|444.0|444.0|,1.4,"InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3",R2|R2|R4|R8|R21|R25|R27|R27|R43|R46|R47|R40|,testing,,123,1
B3DB_regression_905,79559-97-0,"4-(3,4-dichlorophenyl)-n-methyl-1,2,3,4-tetrahydronaphthalen-1-amine",CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,5203.0|5203.0|5203.0|5203.0|5203.0|,1.6,"InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3",R27|R43|R47|R4|R40|,testing,,124,2
B3DB_regression_1058,sertraline,"(1s,4s)-4-(3,4-dichlorophenyl)-n-methyl-1,2,3,4-tetrahydronaphthalen-1-amine",CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,68617.0|68617.0|68617.0|68617.0|68617.0|68617.0|68617.0|68617.0|68617.0|68617.0|68617.0|,1.6,"InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1",R18|R26|R27|R2|R2|R8|R21|R25|R27|R42|R46|,testing,,124,2
B3DB_regression_912,etodolac,"2-(1,8-diethyl-4,9-dihydro-3h-pyrano[3,4-b]indol-1-yl)acetic acid",CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,3308.0|3308.0|3308.0|3308.0|3308.0|3308.0|3308.0|3308.0|3308.0|3308.0|3308.0|3308.0|3308.0|3308.0|3308.0|3308.0|3308.0|3308.0|,-1.42,"InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)",R27|R47|R18|R26|R3|R40|R25|R41|R38|R2|R2|R8|R21|R27|R41|R43|R46|R3|,testing,,125,1
B3DB_regression_931,aciclovir,2-amino-9-(2-hydroxyethoxymethyl)-3h-purin-6-one,Nc1nc(=O)c2ncn(COCCO)c2[nH]1,135398513.0|135398513.0|135398513.0|135398513.0|135398513.0|135398513.0|135398513.0|135398513.0|135398513.0|135398513.0|135398513.0|135398513.0|135398513.0|135398513.0|135398513.0|,-0.8,"InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)",R21|R25|R27|R43|R46|R47|R8|R2|R2|R27|R40|R50|R18|R26|R27|,testing,,126,1
B3DB_regression_957,l-838417,"7-tert-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine",Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C,9908880.0|9908880.0|9908880.0|9908880.0|,-0.2,"InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3",R18|R26|R27|R20|,testing,,127,1
B3DB_regression_979,topiramate,"[(1r,2s,6s,9r)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate",CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,5284627.0|5284627.0|5284627.0|5284627.0|5284627.0|5284627.0|,-0.07,"InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1",R2|R2|R25|R27|R46|R20|,testing,,128,1
B3DB_regression_981,levetiracetam,(2s)-2-(2-oxopyrrolidin-1-yl)butanamide,CC[C@@H](C(N)=O)N1CCCC1=O,5284583.0|5284583.0|5284583.0|5284583.0|5284583.0|5284583.0|,-0.04,"InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1",R20|R2|R2|R25|R27|R46|,testing,,129,1
B3DB_regression_983,sns-032,"n-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide",CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1,3025986.0|3025986.0|3025986.0|3025986.0|3025986.0|3025986.0|3025986.0|3025986.0|3025986.0|,-0.01,"InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)",R18|R26|R27|R2|R2|R20|R25|R27|R46|,testing,,130,1
B3DB_regression_988,7440-63-3,xenon,[Xe],23991.0|23991.0|23991.0|23991.0|23991.0|23991.0|23991.0|,0.03,InChI=1S/Xe,R12|R44|R49|R21|R27|R40|R3|,testing,,131,1
B3DB_regression_1030,revaprazan,"n-(4-fluorophenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1h-isoquinolin-2-yl)pyrimidin-2-amine",Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C,204104.0|204104.0|204104.0|204104.0|204104.0|204104.0|204104.0|204104.0|204104.0|204104.0|204104.0|204104.0|,0.68,"InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)",R25|R38|R41|R46|R47|R3|R38|R41|R21|R27|R43|R8|,testing,,132,1