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|
--- !ruby/object:OpenTox::Dataset
compounds:
- http://localhost/compound/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)
- http://localhost/compound/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
- http://localhost/compound/InChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3
- http://localhost/compound/InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2
- http://localhost/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
- http://localhost/compound/InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
- http://localhost/compound/InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3
- http://localhost/compound/InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17?/m1/s1
- http://localhost/compound/InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2
- http://localhost/compound/InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3
- http://localhost/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2
- http://localhost/compound/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)
- http://localhost/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3
- http://localhost/compound/InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1
- http://localhost/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H
- http://localhost/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H
- http://localhost/compound/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
- http://localhost/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1
- http://localhost/compound/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1
- http://localhost/compound/InChI=1S/H4N2/c1-2/h1-2H2
- http://localhost/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
- http://localhost/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- http://localhost/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://localhost/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3
- http://localhost/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3
- http://localhost/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1
- http://localhost/compound/InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
- http://localhost/compound/InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2
- http://localhost/compound/InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12)
- http://localhost/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
- http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2
- http://localhost/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)
- http://localhost/compound/InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
- http://localhost/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3
- http://localhost/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2
- http://localhost/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3
- http://localhost/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2
- http://localhost/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12)
- http://localhost/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
- http://localhost/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3
- http://localhost/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3
- http://localhost/compound/InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20)
- http://localhost/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2
- http://localhost/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1
- http://localhost/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3
- http://localhost/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
- http://localhost/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
- http://localhost/compound/InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H
- http://localhost/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2
- http://localhost/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3
- http://localhost/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2
- http://localhost/compound/InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H
- http://localhost/compound/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
- http://localhost/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2
- http://localhost/compound/InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
- http://localhost/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://localhost/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2
data_entries:
http://localhost/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11):
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17?/m1/s1:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/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:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20):
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12):
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/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:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/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):
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/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):
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12):
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17):
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/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://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12):
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6):
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/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://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/H4N2/c1-2/h1-2H2:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/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:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9):
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
http://localhost/compound/InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18):
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - false
http://localhost/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
- - true
features:
http://localhost/dataset/1/feature/hamster_carcinogenicity:
http://www.opentox.org/api/1.1#hasSource:
metadata:
http://purl.org/dc/elements/1.1/creator: http://localhost/validation/training_test_split
http://purl.org/dc/elements/1.1/title: Training dataset split of hamster_carcinogenicity
http://www.w3.org/2001/XMLSchema#anyURI: http://localhost/dataset/99
uri: http://localhost/dataset/99
|
