From 7b06ce45180a5b2c0dd0095cd1a60ec974b46aa5 Mon Sep 17 00:00:00 2001 From: mguetlein Date: Wed, 19 Jan 2011 16:12:21 +0100 Subject: aa suport, rdf support --- data/hamster_carcinogenicity.csv | 171 ++++++------- data/hamster_carcinogenicity.yaml | 516 +++++++++++++++++++------------------- 2 files changed, 344 insertions(+), 343 deletions(-) (limited to 'data') diff --git a/data/hamster_carcinogenicity.csv b/data/hamster_carcinogenicity.csv index 009808f..d314193 100644 --- a/data/hamster_carcinogenicity.csv +++ b/data/hamster_carcinogenicity.csv @@ -1,85 +1,86 @@ -CC=O,true -C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,true -O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,true -C1(N=CNN=1)N,false -Br(=O)(=O)[O-].[K+],true -[Cl-].[Cd+2].[Cl-],false -O=S(=O)([O-])[O-].[Cd+2],false -ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,false -ClCOC,true -C=C(Cl)C=C,false -Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,false -O=C1OC2=C(C=CC=C2)C=C1,false -ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,true -ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,false -C=CCN(CC=C)N=O,true -Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,false -O=C(N(C)C)Cl,true -CN(C)N,true -N(NC)C.[H]Cl.[H]Cl,true -CCO,false -O=C(N(CC)N=O)NCCO,true -O=C(N(CC)N=O)NCC(=O)C,true -C=O,false -[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,true -O=CC1=CC=CO1,false -OCC1CO1,true -O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,false -ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,true -NN,true -OS(=O)(=O)O.NN,true -CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,true -OCCNN,false -O=C(C1=CC=NC=C1)NN,false -OC(=O)C1=CC=NC=C1,false -O=C(NC1=CC=CC(=C1)Cl)OC(C)C,false -O=C(NC1=CC=CC=C1)OC(C)C,false -[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],false -CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,false -NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C,false -CN(N)C=O,true -O=C(C(=C)C)OC,false -CNN,true -O=C(C1=CC=CN=C1)CCCN(N=O)C,false -CC1=CC(=O)NC(=S)N1,true -CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,false -O=N[O-].[Na+],false -[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,true -[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,true -O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],false -N(CC(CO)O)(CC(O)C)N=O,true -N(CC(CO)O)(CC(C)=O)N=O,true -N(CC(CO)O)(CCO)N=O,false -O=C(C)CN(N=O)CCO,true -C1C(N(C(CN1N=O)C)C)C,true -N(CC(C)=O)(CC=C)N=O,true -N(CC(CO)O)(C)N=O,true -O=NN1CCOCC1,true -N1C=CC=C(C=1)C2N(N=O)CCC2,true -C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,false -O=NN1CCCCC1,true -O=NN1CCCC1,true -O=C(N(CC(C)=O)N=O)NCCCl,true -N(C(=O)N)(N=O)CC(C)=O,true -C1(CCN=C=S)=CC=CC=C1,false -O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,false -C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,false -O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,false -C1(=CC(=C(O)C=C1)O)C(O)=O,false -O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,false -C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,false -C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,false -OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O,false -ClC(=CCl)Cl,false -NC(=O)OCC,true -C=CCl,true -N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,false -C1(CN(CC(N1N=O)C)N=O)C,true -N(CCN(C)C)(C)N=O,true -C1(CN(N=O)CC(O1)C)C,true -O1C(N(CC1C)N=O)=O,true -CCOC(=O)N(C)N=O,true -C1N(COC1)N=O,true -O=C(N(CCC1=CC=CC=C1)N=O)N,true -O=NN1CCC1,true -F[B-](F)(F)F.[Na+],false +SMILES, Hamster Carcinogenicity +CC=O,1 +C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,1 +O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,1 +C1(N=CNN=1)N,0 +Br(=O)(=O)[O-].[K+],1 +[Cl-].[Cd+2].[Cl-],0 +O=S(=O)([O-])[O-].[Cd+2],0 +ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0 +ClCOC,1 +C=C(Cl)C=C,0 +Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,0 +O=C1OC2=C(C=CC=C2)C=C1,0 +ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,1 +ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,0 +C=CCN(CC=C)N=O,1 +Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,0 +O=C(N(C)C)Cl,1 +CN(C)N,1 +N(NC)C.[H]Cl.[H]Cl,1 +CCO,0 +O=C(N(CC)N=O)NCCO,1 +O=C(N(CC)N=O)NCC(=O)C,1 +C=O,0 +[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,1 +O=CC1=CC=CO1,0 +OCC1CO1,1 +O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,0 +ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,1 +NN,1 +OS(=O)(=O)O.NN,1 +CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,1 +OCCNN,0 +O=C(C1=CC=NC=C1)NN,0 +OC(=O)C1=CC=NC=C1,0 +O=C(NC1=CC=CC(=C1)Cl)OC(C)C,0 +O=C(NC1=CC=CC=C1)OC(C)C,0 +[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],0 +CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,0 +NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C,0 +CN(N)C=O,1 +O=C(C(=C)C)OC,0 +CNN,1 +O=C(C1=CC=CN=C1)CCCN(N=O)C,0 +CC1=CC(=O)NC(=S)N1,1 +CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,0 +O=N[O-].[Na+],0 +[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,1 +[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,1 +O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],0 +N(CC(CO)O)(CC(O)C)N=O,1 +N(CC(CO)O)(CC(C)=O)N=O,1 +N(CC(CO)O)(CCO)N=O,0 +O=C(C)CN(N=O)CCO,1 +C1C(N(C(CN1N=O)C)C)C,1 +N(CC(C)=O)(CC=C)N=O,1 +N(CC(CO)O)(C)N=O,1 +O=NN1CCOCC1,1 +N1C=CC=C(C=1)C2N(N=O)CCC2,1 +C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,0 +O=NN1CCCCC1,1 +O=NN1CCCC1,1 +O=C(N(CC(C)=O)N=O)NCCCl,1 +N(C(=O)N)(N=O)CC(C)=O,1 +C1(CCN=C=S)=CC=CC=C1,0 +O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,0 +C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,0 +O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,0 +C1(=CC(=C(O)C=C1)O)C(O)=O,0 +O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,0 +C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,0 +C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,0 +OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O,0 +ClC(=CCl)Cl,0 +NC(=O)OCC,1 +C=CCl,1 +N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,0 +C1(CN(CC(N1N=O)C)N=O)C,1 +N(CCN(C)C)(C)N=O,1 +C1(CN(N=O)CC(O1)C)C,1 +O1C(N(CC1C)N=O)=O,1 +CCOC(=O)N(C)N=O,1 +C1N(COC1)N=O,1 +O=C(N(CCC1=CC=CC=C1)N=O)N,1 +O=NN1CCC1,1 +F[B-](F)(F)F.[Na+],0 diff --git a/data/hamster_carcinogenicity.yaml b/data/hamster_carcinogenicity.yaml index 108edd9..1638049 100755 --- a/data/hamster_carcinogenicity.yaml +++ b/data/hamster_carcinogenicity.yaml @@ -1,352 +1,352 @@ --- !ruby/object:OpenTox::Dataset compounds: -- http://localhost/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3 -- http://localhost/compound/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) -- 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/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) -- 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/Cd.2ClH/h;2*1H/q+2;;/p-2 -- 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/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/C2H5ClO/c1-4-2-3/h2H2,1H3 -- http://localhost/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2 -- 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/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H -- 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/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://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/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/C3H6ClNO/c1-5(2)3(4)6/h1-2H3 -- http://localhost/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3 -- http://localhost/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H -- http://localhost/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 -- http://localhost/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10) -- http://localhost/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11) -- http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2 -- http://localhost/compound/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) -- http://localhost/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H -- http://localhost/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2 -- 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/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9 -- http://localhost/compound/InChI=1S/H4N2/c1-2/h1-2H2 -- http://localhost/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4) -- 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/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2 -- http://localhost/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) -- 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/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13) -- 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/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6 -- http://localhost/compound/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H -- 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/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3 -- http://localhost/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3 -- http://localhost/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3 -- 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/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9) -- 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/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1 -- http://localhost/compound/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) -- 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/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/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/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3 -- http://localhost/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2 -- 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/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3 -- 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/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2 -- 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/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/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2 -- http://localhost/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2 -- 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/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9) -- 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/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/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/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/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/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2 -- 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/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H -- 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/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) -- http://localhost/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 -- 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/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3 -- http://localhost/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3 -- http://localhost/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3 -- http://localhost/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3 -- http://localhost/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3 -- http://localhost/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2 -- http://localhost/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13) -- http://localhost/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2 -- http://localhost/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1 +- http://local-ot/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3 +- http://local-ot/compound/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) +- http://local-ot/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://local-ot/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) +- http://local-ot/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1 +- http://local-ot/compound/InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2 +- http://local-ot/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 +- http://local-ot/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://local-ot/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3 +- http://local-ot/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2 +- http://local-ot/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://local-ot/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H +- http://local-ot/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://local-ot/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://local-ot/compound/InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2 +- http://local-ot/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://local-ot/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3 +- http://local-ot/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3 +- http://local-ot/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H +- http://local-ot/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 +- http://local-ot/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10) +- http://local-ot/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11) +- http://local-ot/compound/InChI=1S/CH2O/c1-2/h1H2 +- http://local-ot/compound/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) +- http://local-ot/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H +- http://local-ot/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2 +- http://local-ot/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://local-ot/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9 +- http://local-ot/compound/InChI=1S/H4N2/c1-2/h1-2H2 +- http://local-ot/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4) +- http://local-ot/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://local-ot/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2 +- http://local-ot/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) +- http://local-ot/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) +- http://local-ot/compound/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13) +- http://local-ot/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://local-ot/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6 +- http://local-ot/compound/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H +- http://local-ot/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://local-ot/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3 +- http://local-ot/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3 +- http://local-ot/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3 +- http://local-ot/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://local-ot/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9) +- http://local-ot/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://local-ot/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1 +- http://local-ot/compound/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) +- http://local-ot/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://local-ot/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://local-ot/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3 +- http://local-ot/compound/InChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3 +- http://local-ot/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2 +- http://local-ot/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3 +- http://local-ot/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3 +- http://local-ot/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3 +- http://local-ot/compound/InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3 +- http://local-ot/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2 +- http://local-ot/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://local-ot/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://local-ot/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2 +- http://local-ot/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2 +- http://local-ot/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12) +- http://local-ot/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9) +- http://local-ot/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 +- http://local-ot/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://local-ot/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://local-ot/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://local-ot/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) +- http://local-ot/compound/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2 +- http://local-ot/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://local-ot/compound/InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H +- http://local-ot/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://local-ot/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H +- http://local-ot/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) +- http://local-ot/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 +- http://local-ot/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://local-ot/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3 +- http://local-ot/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3 +- http://local-ot/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3 +- http://local-ot/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3 +- http://local-ot/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3 +- http://local-ot/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2 +- http://local-ot/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13) +- http://local-ot/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2 +- http://local-ot/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1 data_entries: - 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: + http://local-ot/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://local-ot/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: + http://local-ot/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2: + http://local-ot/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: + http://local-ot/compound/InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/CH2O/c1-2/h1H2: + http://local-ot/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: + http://local-ot/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2: + http://local-ot/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: + http://local-ot/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3: + http://local-ot/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: + http://local-ot/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - 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: + http://local-ot/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://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - http://localhost/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3: + http://local-ot/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: + http://local-ot/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9): + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - http://localhost/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6: + http://local-ot/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: + http://local-ot/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://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - http://localhost/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5): - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5): + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - http://localhost/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - 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: + http://local-ot/compound/InChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - http://localhost/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13): - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13): + http://local-ot/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: + http://local-ot/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://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - http://localhost/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4): - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4): + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2: + http://local-ot/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: + http://local-ot/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://local-ot/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: + http://local-ot/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - 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: + http://local-ot/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/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://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/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://local-ot/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: + http://local-ot/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1: + http://local-ot/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: + http://local-ot/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13): - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13): + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - 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: + http://local-ot/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://local-ot/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: + http://local-ot/compound/InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - 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: + http://local-ot/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://local-ot/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: + http://local-ot/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1: + http://local-ot/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: + http://local-ot/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://local-ot/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: + http://local-ot/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6): + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - http://localhost/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H: + http://local-ot/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: + http://local-ot/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H: + http://local-ot/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: + http://local-ot/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10): - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10): + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - 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: + http://local-ot/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://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - 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: + http://local-ot/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - 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: + http://local-ot/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - 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: + http://local-ot/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://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - 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: + http://local-ot/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://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - http://localhost/compound/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): - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/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): + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/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): - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/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): + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - 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: + http://local-ot/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://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - http://localhost/compound/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - 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: + http://local-ot/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11): + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - 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: + http://local-ot/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - 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: + http://local-ot/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://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - http://localhost/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3: + http://local-ot/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: + http://local-ot/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://local-ot/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: + http://local-ot/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - 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: + http://local-ot/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://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - http://localhost/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10): - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10): + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - http://localhost/compound/InChI=1S/H4N2/c1-2/h1-2H2: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/H4N2/c1-2/h1-2H2: + http://local-ot/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: + http://local-ot/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2: + http://local-ot/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: + http://local-ot/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://local-ot/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: + http://local-ot/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - 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: + http://local-ot/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12): + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11): - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11): + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - 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: + http://local-ot/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://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - 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: + http://local-ot/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17): - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17): + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9): - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9): + http://local-ot/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: + http://local-ot/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://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - 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: + http://local-ot/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1: + http://local-ot/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: + http://local-ot/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - 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: + http://local-ot/compound/InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2: + http://local-ot/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: + http://local-ot/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://local-ot/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: + http://local-ot/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://local-ot/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: + http://local-ot/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://local-ot/dataset/1/feature/hamster_carcinogenicity: - false - http://localhost/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9): - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9): + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true - http://localhost/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: - true features: - http://localhost/dataset/1/feature/hamster_carcinogenicity: + http://local-ot/dataset/1/feature/hamster_carcinogenicity: http://www.opentox.org/api/1.1#hasSource: hamster_carcinogenicity.csv http://purl.org/dc/elements/1.1/title: hamster_carcinogenicity metadata: http://www.opentox.org/api/1.1#hasSource: hamster_carcinogenicity.csv http://purl.org/dc/elements/1.1/title: hamster_carcinogenicity - http://www.w3.org/2001/XMLSchema#anyUri: http://localhost/dataset/1 -uri: http://localhost/dataset/1 + http://www.w3.org/2001/XMLSchema#anyUri: http://local-ot/dataset/1 +uri: http://local-ot/dataset/1 -- cgit v1.2.3