diff options
| author | mguetlein <martin.guetlein@gmail.com> | 2010-07-14 12:38:07 +0200 |
|---|---|---|
| committer | mguetlein <martin.guetlein@gmail.com> | 2010-07-14 12:38:07 +0200 |
| commit | 26866f9790f9e8b1a794e15e3f7af39ace50f8a1 (patch) | |
| tree | 454bdc2a6f59c67b1d85f02bb3bab3ebade8f85a /data | |
| parent | 7c9836bcd56d10ebdbfc9f21e1ac2665e3c8915c (diff) | |
adding IRIS dataset for testing purposes
Diffstat (limited to 'data')
| -rw-r--r-- | data/IRIS_unitrisk.yaml | 231 |
1 files changed, 231 insertions, 0 deletions
diff --git a/data/IRIS_unitrisk.yaml b/data/IRIS_unitrisk.yaml new file mode 100644 index 0000000..8a6d7c5 --- /dev/null +++ b/data/IRIS_unitrisk.yaml @@ -0,0 +1,231 @@ +--- !ruby/object:OpenTox::Dataset +compounds: +- http://ot-dev.in-silico.ch/compound/InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) +- http://ot-dev.in-silico.ch/compound/InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5) +- http://ot-dev.in-silico.ch/compound/InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3 +- http://ot-dev.in-silico.ch/compound/InChI=1S/As +- http://ot-dev.in-silico.ch/compound/InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13- +- http://ot-dev.in-silico.ch/compound/InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H +- http://ot-dev.in-silico.ch/compound/InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +- http://ot-dev.in-silico.ch/compound/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 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H +- http://ot-dev.in-silico.ch/compound/InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1 +- http://ot-dev.in-silico.ch/compound/InChI=1S/CHBrCl2/c2-1(3)4/h1H +- http://ot-dev.in-silico.ch/compound/InChI=1S/CHBr3/c2-1(3)4/h1H +- http://ot-dev.in-silico.ch/compound/InChI=1S/CCl4/c2-1(3,4)5 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 +- http://ot-dev.in-silico.ch/compound/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 +- http://ot-dev.in-silico.ch/compound/InChI=1S/CHBr2Cl/c2-1(3)4/h1H +- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) +- http://ot-dev.in-silico.ch/compound/InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H +- http://ot-dev.in-silico.ch/compound/InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H +- http://ot-dev.in-silico.ch/compound/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 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/CH2Cl2/c2-1-3/h1H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+ +- http://ot-dev.in-silico.ch/compound/InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H +- http://ot-dev.in-silico.ch/compound/InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H +- http://ot-dev.in-silico.ch/compound/InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22) +- http://ot-dev.in-silico.ch/compound/InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H +- http://ot-dev.in-silico.ch/compound/InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H +- http://ot-dev.in-silico.ch/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6?/m0/s1 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6? +- http://ot-dev.in-silico.ch/compound/InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H +- http://ot-dev.in-silico.ch/compound/InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H +- http://ot-dev.in-silico.ch/compound/InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/H4N2/c1-2/h1-2H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H +- http://ot-dev.in-silico.ch/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H +- http://ot-dev.in-silico.ch/compound/InChI=1S/C12H4Cl6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H +- http://ot-dev.in-silico.ch/compound/InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H +- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C10H8Cl8/c1-4-7(2-11,3-12)9(16)6(14)5(13)8(4,15)10(9,17)18/h5-6H,1-3H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H +- http://ot-dev.in-silico.ch/compound/InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 +- http://ot-dev.in-silico.ch/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 +data: + http://ot-dev.in-silico.ch/compound/InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.34e-06 + http://ot-dev.in-silico.ch/compound/InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 7.15e-06 + http://ot-dev.in-silico.ch/compound/InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.17e-07 + http://ot-dev.in-silico.ch/compound/InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.69e-09 + http://ot-dev.in-silico.ch/compound/InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 6.68e-07 + http://ot-dev.in-silico.ch/compound/InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.14e-08 + http://ot-dev.in-silico.ch/compound/InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 6.97e-07 + http://ot-dev.in-silico.ch/compound/InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 7.06e-10 + http://ot-dev.in-silico.ch/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.21e-06 + http://ot-dev.in-silico.ch/compound/InChI=1S/CCl4/c2-1(3,4)5: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 2.41e-08 + http://ot-dev.in-silico.ch/compound/InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 2.12e-09 + http://ot-dev.in-silico.ch/compound/InChI=1S/CH2Cl2/c2-1-3/h1H2: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 2.47e-09 + http://ot-dev.in-silico.ch/compound/InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 3.03e-09 + http://ot-dev.in-silico.ch/compound/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: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.02e-09 + http://ot-dev.in-silico.ch/compound/InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.04e-07 + http://ot-dev.in-silico.ch/compound/InChI=1S/CHBr2Cl/c2-1(3)4/h1H: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.15e-08 + http://ot-dev.in-silico.ch/compound/InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.54e-06 + http://ot-dev.in-silico.ch/compound/InChI=1S/CHBrCl2/c2-1(3)4/h1H: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 1.1e-08 + http://ot-dev.in-silico.ch/compound/InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 0.000461 + http://ot-dev.in-silico.ch/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 3.36e-07 + http://ot-dev.in-silico.ch/compound/InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 3.05e-08 + http://ot-dev.in-silico.ch/compound/InChI=1S/As: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 6.67e-07 + http://ot-dev.in-silico.ch/compound/InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2: + - http://ot-dev.in-silico.ch/toxcreate/feature#IRIS%20unit%20risk: 2.63e-08 + 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