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Diffstat (limited to 'regression/Rat_TD50.csv')
| -rw-r--r-- | regression/Rat_TD50.csv | 512 |
1 files changed, 0 insertions, 512 deletions
diff --git a/regression/Rat_TD50.csv b/regression/Rat_TD50.csv deleted file mode 100644 index b8e7d38..0000000 --- a/regression/Rat_TD50.csv +++ /dev/null @@ -1,512 +0,0 @@ -InChI,TD50 -"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",6.0330177276964924e-06 -"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",3.244495264686663e-06 -"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",0.00043994970919703543 -"InChI=1S/C10H10N4O3S/c1-6(2)12-13-10-11-7(5-18-10)8-3-4-9(17-8)14(15)16/h3-5H,1-2H3,(H,11,13)",2.2720649427514972e-05 -"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",0.002719113704579712 -"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2",0.00010326369394436919 -"InChI=1S/C10H12N4O5/c15-6-5-12-3-4-13(10(12)16)11-7-8-1-2-9(19-8)14(17)18/h1-2,7,15H,3-6H2",6.226085958013753e-05 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-"InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)",4.039316715479403e-06 -"InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3",8.310036661049605e-07 -"InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3",3.5875785523363495e-06 -"InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3",3.40604914327847e-07 -"InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3",2.4530847540782504e-06 -"InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3",1.9488635621306432e-06 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-"InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3",2.4172815178640366e-06 -"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3",0.0002895039393338401 -"InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)",0.0013325317742062589 -"InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3",0.0018703545843631836 -"InChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)",0.04549416504837435 -"InChI=1S/C20H14N2O10S3/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)",0.002729649902902439 -"InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H",0.0028336016144618037 -"InChI=1S/C20H16O8/c1-23-10-7-11-13(8-4-5-26-20(8)27-11)18-15(10)16(22)14-9(21)6-12(24-2)17(25-3)19(14)28-18/h4-8,20-21H,1-3H3",9.470874718540646e-07 -"InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)",3.3678972038528885e-07 -"InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3",1.5713984325845333e-06 -"InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)",3.543964001058002e-05 -"InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3",6.74756092541451e-07 -"InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3",5.007034752753373e-06 -"InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3",1.8296884275374645e-06 -"InChI=1S/C21H27N5O2S/c1-14-4-5-15(11-24-14)10-16-12-25-20(26-19(16)27)23-8-9-29-13-17-6-7-18(28-17)21(2,3)22/h4-7,11-12H,8-10,13,22H2,1-3H3,(H2,23,25,26,27)",0.00812501692711869 -"InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3",1.2332232311632599e-06 -"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3",4.244764790092168e-06 -"InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3",0.00015009330901579666 -"InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3",0.00020121692628362139 -"InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3",9.453465740178342e-07 -"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3",5.698241681227968e-06 -"InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3",0.0003805310569661043 -"InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3",0.00019236329052118586 -"InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)",0.00030379180782859035 -"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",0.001833283361852489 -"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3",1.0659069657020138e-05 -"InChI=1S/C26H36O6/c1-4-5-6-22-31-21-12-18-17-8-7-15-11-16(28)9-10-24(15,2)23(17)19(29)13-25(18,3)26(21,32-22)20(30)14-27/h9-11,17-19,21-23,27,29H,4-8,12-14H2,1-3H3",6.545790730395442e-07 -"InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3",0.011663918528485258 -"InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8",0.00023401436865119822 -"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",0.001248628253898075 -"InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2",0.0007368008831482679 -"InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2",0.2930484784511359 -"InChI=1S/C2H3Br/c1-2-3/h2H,1H2",0.0001729793210234384 -"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2",9.776325356107953e-05 -"InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3",0.044976870259685775 -"InChI=1S/C2H3F/c1-2-3/h2H,1H2",0.00043437071194662557 -"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",0.00011822057342449188 -"InChI=1S/C2H4O/c1-2-3/h2H,1H3",0.0034731239228776183 -"InChI=1S/C2H5Br/c1-2-3/h2H2,1H3",0.001367410299260962 -"InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3",6.831177993173746e-05 -"InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)",8.993006409578501e-07 -"InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)",5.459131297886414e-06 -"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",0.0030473744837239743 -"InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)",0.0007539967154517604 -"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",0.3423624662033628 -"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",0.00015306019231813584 -"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",0.19774926175056054 -"InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H",0.0154972863401556 -"InChI=1S/C32H24N6O14S4/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40/h1-14,35-36H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)",2.047751675191091e-06 -"InChI=1S/C32H24N6O16S4/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42/h1-12,35-36,39-40H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",0.001790545418382054 -"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)",5.148223778774814e-05 -"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3",5.027282041037047e-07 -"InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,39H,35-37H2,(H,45,46,47)(H,48,49,50)",1.8840644339192986e-06 -"InChI=1S/C34H28N6O16S4/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",3.039073646147917e-05 -"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)",2.0780516188022275e-06 -"InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3",2.9691927692733255e-05 -"InChI=1S/C37H30N4O10S3/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48/h4-21,40H,1-3H3,(H,43,44,45)(H,46,47,48)",4.943743628893385e-06 -"InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)/p+1",0.009047050034665396 -"InChI=1S/C37H37N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)",0.007521044923841458 -"InChI=1S/C39H41N3O6S2/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48)/p+1",0.0008584661454336998 -"InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3",8.111084952991463e-07 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-"InChI=1S/C9H10N4O3S/c1-12(2)11-9-10-6(5-17-9)7-3-4-8(16-7)13(14)15/h3-5H,1-2H3,(H,10,11)",1.6124788558793863e-06 -"InChI=1S/C9H10N4O4/c1-6-5-12(9(14)11-6)10-4-7-2-3-8(17-7)13(15)16/h2-4,6H,5H2,1H3,(H,11,14)",2.241810778575835e-05 -"InChI=1S/C9H10N4S/c10-7-3-1-6(2-4-7)8-5-14-9(12-8)13-11/h1-5H,10-11H2,(H,12,13)",4.993486651149665e-06 -"InChI=1S/C9H10O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9H,6-7H2",0.0002929924854086413 -"InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",0.0006594539519917509 -"InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2",5.400576625830323e-07 -"InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2",4.534098125957823e-06 -"InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3",0.03619221309975082 -"InChI=1S/C9H12N2O/c1-11(10-12)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3",6.077787149560377e-08 -"InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)",0.0029799577034681167 -"InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)",2.6299094239251643e-05 -"InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3",3.823786317649393e-05 -"InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3",0.0002485091301218941 -"InChI=1S/C9H14N8S3/c10-6-7(17-20-16-6)13-1-2-18-3-5-4-19-9(14-5)15-8(11)12/h4H,1-3H2,(H2,10,16)(H,13,17)(H4,11,12,14,15)",0.015100190825257159 -"InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3",0.008754989801522287 -"InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2",5.490167296721841e-06 -"InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2",0.0001076808469655581 -"InChI=1S/C9H16ClN3O7/c10-1-2-13(12-19)9(18)11-5-7(16)6(15)4(3-14)20-8(5)17/h4-8,14-17H,1-3H2,(H,11,18)",1.1954401132320756e-07 -"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)",0.034163217252366124 -"InChI=1S/C9H18N3OP/c1-7-4-10(7)14(13,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3",2.0721767984961277e-05 -"InChI=1S/C9H18N6O6/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21/h16-21H,1-6H2",3.33032841935753e-05 -"InChI=1S/C9H19N3O2/c1-3-5-7-10-9(13)12(11-14)8-6-4-2/h3-8H2,1-2H3,(H,10,13)",2.1265368949182827e-05 -"InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)",0.00010492696388943609 -"InChI=1S/C9H4F3N3O4S/c10-9(11,12)7(16)14-8-13-4(3-20-8)5-1-2-6(19-5)15(17)18/h1-3H,(H,13,14,16)",2.2102353754193866e-05 -"InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13)",7.029024738613018e-05 -"InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2",0.0069197383540470486 -"InChI=1S/C9H8N4O2S/c1-13(12-15)9(14)11-8-10-6-4-2-3-5-7(6)16-8/h2-5H,1H3,(H,10,11,14)",4.783036390018048e-06 -"InChI=1S/C9H8N4O2S/c10-12-9-11-8(5-16-9)6-1-3-7(4-2-6)13(14)15/h1-5H,10H2,(H,11,12)",1.3587209568104588e-05 -"InChI=1S/C9H8N4O5/c1-5(14)10-4-7-11-9(12-18-7)6-2-3-8(17-6)13(15)16/h2-3H,4H2,1H3,(H,10,14)",0.00023633556160229004 -"InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2",0.020046085748650633 -"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)",0.0016485584272419634 -"InChI=1S/CCl4/c2-1(3,4)5",0.00018072896181613217 -"InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)",0.0012939764803682101 -InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,0.00017242657241721055 -InChI=1S/C11H7N3O3/c15-14(16)11-5-4-9(17-11)8-7-12-10-3-1-2-6-13(8)10/h1-7H,5.933897257186918e-05 -InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22,0.00348218528603649 -InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H,0.00013225676690924786 -InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,0.0008424952590723383 -InChI=1S/C12H24N2O/c15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-12H2,5.133475061201374e-05 -InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H,7.298821193789602e-11 -InChI=1S/C12H4Cl6/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4H,7.786599511633277e-06 -InChI=1S/C12H5Cl5/c13-8-3-1-2-6(10(8)15)7-4-5-9(14)12(17)11(7)16/h1-5H,1.4704458759507413e-05 -InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H,4.0412785783467224e-05 -InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H,0.0014783823540282163 -InChI=1S/C12H8Cl2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H,0.0007037288214604071 -InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,1.346824769603986e-05 -InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H,3.7890002469191535e-06 -InChI=1S/C2Cl2/c3-1-2-4,3.77132695929915e-05 -InChI=1S/C2Cl4/c3-1(4)2(5)6,0.0008743778349440065 -InChI=1S/C2F4/c3-1(4)2(5)6,0.0010698395240713934 -InChI=1S/C2H3N3O/c1-5(2-3)4-6/h1H3,5.642755061051665e-06 -InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2,8.091080010135074e-06 -InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,0.00014753650416901874 -InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2,3.105482002122544e-08 -InChI=1S/C2H4O/c1-2-3-1/h1-2H2,0.00048351333043981524 -InChI=1S/C2H6N2O/c1-3-4(2)5/h1-2H3,6.290333727851602e-07 -InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3,1.2945128851952012e-06 -InChI=1S/C2H6N2O2/c1-3(2)4(5)6/h1-2H3,6.072291125396463e-06 -InChI=1S/C2H6O3P/c1-4-6(3)5-2/h1-2H3/q+1,0.0012747498647297866 -InChI=1S/C3H4N2O3/c6-3-5(4-7)1-2-8-3/h1-2H2,3.3168067335484173e-06 -InChI=1S/C3H4O2/c4-2-1-3-5/h1-4H,0.001692971089326988 -InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2,2.026014582309354e-05 -InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2,3.143832807041542e-05 -InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,5.817202348739501e-06 -InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,7.980487259186946e-06 -InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2,9.386954372512337e-07 -InChI=1S/C4H8N2O2/c7-5-6-3-1-2-4-8-6/h1-4H2,0.00020926879931380295 -InChI=1S/C4H8N2OS/c7-5-6-1-3-8-4-2-6/h1-4H2,4.0776123196848235e-05 -InChI=1S/C4H8N4O2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H2,1.1517212335073147e-06 -InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,0.0056444897852763656 -InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,0.0030304705299226036 -InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2,1.252783720469787e-05 -InChI=1S/C5H10N4O2/c10-6-8-2-1-3-9(7-11)5-4-8/h1-5H2,3.8884993364260103e-07 -InChI=1S/C5H3Cl5/c1-2(4(7)8)3(6)5(9)10/h1H3,0.0002737779020457611 -InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,0.007108359076417074 -InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,0.0008508223900043424 -InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,1.3554303596736287e-05 -InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,0.004380910657993744 -InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,0.0021944515026218066 -InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,0.00020713284282109997 -InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,0.002163564448104176 -InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,3.851072162559269e-05 -InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,4.918615683775761e-05 -InChI=1S/C7H14N2O/c10-8-9-6-4-2-1-3-5-7-9/h1-7H2,2.658248411204303e-07 -InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3,8.845719242578243e-05 -InChI=1S/C7H4N2O3S/c10-9(11)7-2-1-6(12-7)5-3-13-4-8-5/h1-4H,3.914684347990944e-05 -InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14,0.008536726161756297 -InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,0.003589187066059639 -InChI=1S/C9H16N2O2S2/c14-9(10-1-5-12-6-2-10)15-11-3-7-13-8-4-11/h1-8H2,0.0003655871377748181 -InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,5.638616368524316e-05 -InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,0.0002682309824575576 -InChI=1S/CH2Cl2/c2-1-3/h1H2,0.008524468639492473 -InChI=1S/CH2ClF/c2-1-3/h1H2,0.0004015906494509356 -InChI=1S/CH3NO2/c1-2(3)4/h1H3,0.0006618604241214676 -InChI=1S/CH4N2O2/c2-1-3(4)5/h1-2H2,0.00022878258475408878 -InChI=1S/CHBr3/c2-1(3)4/h1H,0.0025639950207849895 -InChI=1S/CHBrCl2/c2-1(3)4/h1H,0.0004425372952120554 -InChI=1S/CHCl3/c2-1(3)4/h1H,0.002194733143067277 |