diff options
Diffstat (limited to 'nch/data/02/RAT_test.csv')
| -rw-r--r-- | nch/data/02/RAT_test.csv | 52 |
1 files changed, 52 insertions, 0 deletions
diff --git a/nch/data/02/RAT_test.csv b/nch/data/02/RAT_test.csv new file mode 100644 index 0000000..09dbed4 --- /dev/null +++ b/nch/data/02/RAT_test.csv @@ -0,0 +1,52 @@ +InChI,pTD50 +"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",5.48885285535388 +"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",2.56557263123595 +"InChI=1S/C10H14N2O2/c1-8(12(2)11-14)10(13)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3",3.30968025617307 +"InChI=1S/C10H9N3O3/c1-6-5-7(2)12-10(11-6)8-3-4-9(16-8)13(14)15/h3-5H,1-2H3",5.19781960757642 +"InChI=1S/C11H10N6O5/c1-5(18)12-10-14-9(15-11(16-10)13-6(2)19)7-3-4-8(22-7)17(20)21/h3-4H,1-2H3,(H2,12,13,14,15,16,18,19)",4.33683500354227 +"InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)",5.10875793816446 +"InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)",3.92643992336428 +"InChI=1S/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2",2.73435717993043 +"InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2",4.14120323414877 +"InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,16-17H,1-3H3",4.52446780256691 +"InChI=1S/C14H15N3O2/c1-14(2)9-7-8(3-4-11(9)15-13(14)19)10-5-6-12(18)17-16-10/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,17,18)",5.10722330482252 +"InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3",5.52827950532593 +"InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H",3.62171420741785 +"InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)",8.51557179915063 +"InChI=1S/C16H14N4O3S/c21-20(22)14-6-5-13(24-14)15-17-12-4-2-1-3-11(12)16(18-15)19-7-9-23-10-8-19/h1-6H,7-10H2",4.83293215748787 +"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)",3.46279699800887 +"InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3",4.67742832179827 +"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",3.00827189383879 +"InChI=1S/C18H14N4O7S/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12/h1-11,19-20H,(H,27,28,29)",2.40086858433636 +"InChI=1S/C18H15N3O/c1-21(20-22)16-10-7-14(8-11-16)6-9-15-12-13-19-18-5-3-2-4-17(15)18/h2-13H,1H3",5.61691824263091 +"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",6.46774909022524 +"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)",2.87532242643053 +"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)",6.47264117265955 +"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",5.73762285875136 +"InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8",3.63075747577641 +"InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)",5.26287646032642 +"InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H",1.80974434251832 +"InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2",5.03825180246457 +"InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2",4.49496221948995 +"InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2",4.62647928984967 +"InChI=1S/C5H10N2O2/c1-2-3-7(6-9)4-5-8/h2,8H,1,3-5H2",5.42334666301952 +"InChI=1S/C5H10N2O3/c1-3-7(6-9)5(8)10-4-2/h3-4H2,1-2H3",6.20861434246114 +"InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3",3.91916457331105 +"InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2",4.56577604507794 +"InChI=1S/C6H6N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4,7,9H",3.1149635959631 +"InChI=1S/C7H15N3O2/c1-2-3-4-5-6-10(9-12)7(8)11/h2-6H2,1H3,(H2,8,11)",5.52846311850712 +"InChI=1S/C7H7FN2O/c1-10(9-11)7-4-2-6(8)3-5-7/h2-5H,1H3",5.78138024574518 +"InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3",3.99195099892467 +"InChI=1S/C8H15N3O7/c1-11(10-18)8(17)9-4(2-12)6(15)7(16)5(14)3-13/h2,4-7,13-16H,3H2,1H3,(H,9,17)",5.4399811298365 +"InChI=1S/C8H6N4O4S/c1-4(13)9-8-11-10-7(17-8)5-2-3-6(16-5)12(14)15/h2-3H,1H3,(H,9,11,13)",4.45876394101934 +"InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)",4.70106568919261 +"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)",4.58005920868396 +"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)",6.92247217541964 +"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)",4.1531049281837 +InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,3.76339580484023 +InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,3.07443253433142 +InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H,4.39348121120825 +InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,2.24837530855804 +InChI=1S/C5H10N4O2/c10-6-8-2-1-3-9(7-11)5-4-8/h1-5H2,6.41021797082138 +InChI=1S/C5H3Cl5/c1-2(4(7)8)3(6)5(9)10/h1H3,3.56260160882032 +InChI=1S/CH2ClF/c2-1-3/h1H2,3.39621640776328 |