Training dataset compounds

This is the training dataset compound table for model Carcinogenicity prediction with Ensemble of Classifier Chains.

IndexImageSMILESInChIactivityoutcome-cpdbas-singlecellcallactivityoutcome-cpdbas-ratactivityoutcome-cpdbas-multicellcallactivityoutcome-cpdbas-mouseactivityoutcome-cpdbas-mutagenicityactivityoutcome-cpdbas-hamsteractivityoutcome-cpdbas-dog-primates
1Nc1ccc2c(n1)[nH]c1ccccc21InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)activemissingactiveactiveactivemissingmissing
2S1(=O)(=O)[N-]C(=O)C=C(O1)C.[K+]InChI=1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1inactivemissinginactiveinactivemissingmissingmissing
3CC=OInChI=1S/C2H4O/c1-2-3/h2H,1H3activeactiveactivemissinginactiveactivemissing
4C/C=N/N(C)C=OInChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+activemissingactiveactiveinactivemissingmissing
5C/C=N/OInChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+inactiveinactivemissingmissinginactivemissingmissing
6CC(=O)NInChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)activeactiveactiveactiveinactivemissingmissing
7c1(ccc(cc1)O)NC(=O)CInChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)activeactiveactiveactiveinactivemissingmissing
8O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)inactiveinactiveinactiveinactiveinactivemissingmissing
9C(=NNc1ncc(s1)c1ccc(o1)[N+](=O)[O-])(C)CInChI=1S/C10H10N4O3S/c1-6(2)12-13-10-11-5-8(18-10)7-3-4-9(17-7)14(15)16/h3-5H,1-2H3,(H,11,13)activeactivemissingmissingmissingmissingmissing
10CC#NInChI=1S/C2H3N/c1-2-3/h1H3inactiveinactiveinactiveinactiveinactivemissingmissing
11CC(=NO)CInChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3activeactivemissingmissingmissingmissingmissing
12O=C(O[C@@H](C=C)c1cc2c(OCO2)cc1)CInChI=1S/C12H12O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h3-6,10H,1,7H2,2H3/t10-/m0/s1activeactivemissinginactiveactivemissingmissing
13N(NC(=O)C)c1ccc(cc1)COInChI=1S/C9H12N2O2/c1-7(13)10-11-9-4-2-8(6-12)3-5-9/h2-5,11-12H,6H2,1H3,(H,10,13)activemissingactiveactivemissingmissingmissing
14N(NC(=O)C)C(=O)c1ccncc1InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)activemissingactiveactivemissingmissingmissing
15O=C1[C@@H](C(=O)OC(=C1)C)C(=O)CInChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3/t7-/m0/s1inactivemissinginactiveinactivemissingmissingmissing
16c1(NNC(=O)C)ccccc1InChI=1S/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)activemissingactiveactiveactivemissingmissing
17CC(=O)Nc1ccc(cc1)c1ccccc1InChI=1S/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)activeactivemissingmissingmissingmissingmissing
18CC(=O)Nc1c2Cc3ccccc3c2ccc1InChI=1S/C15H13NO/c1-10(17)16-15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15/h2-8H,9H2,1H3,(H,16,17)inactiveinactivemissingmissingmissingmissingmissing
19c12c3c(cccc3)Cc1cc(cc2)NC(=O)CInChI=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)activeactiveactiveactiveactiveactiveinactive
20c12c3c(cccc3)Cc1cccc2NC(=O)CInChI=1S/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)inactiveinactivemissingmissingactivemissingmissing
21c1(ccc(cc1)NC(=O)C)CC(=O)OInChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)inactiveinactiveinactiveinactivemissingmissingmissing
22[C@H](C(=O)O)(NC(=O)C)CSInChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1inactiveinactivemissingmissingmissingmissingmissing
23OC(=O)c1c(ccc(c1)Oc1ccc(cc1Cl)C(F)(F)F)[N+](=O)[O-]InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)activemissingactiveactivemissingmissingmissing
24C=CC=OInChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2inactiveinactiveinactiveinactiveactivemissingmissing
25C=CC(OCC)OCCInChI=1S/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3inactiveinactiveinactivemissingmissingmissingmissing
26C=C/C=N/OInChI=1S/C3H5NO/c1-2-3-4-5/h2-3,5H,1H2/b4-3+inactiveinactiveinactivemissingmissingmissingmissing
27Cn1c2c(c(OC)cc3c2C=CC(O3)(C)C)c(=O)c2c1cccc2InChI=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,1-4H3activeactiveactivemissingmissingmissingmissing
28NC(=O)C=CInChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)activeactiveactivemissinginactivemissingmissing
29OC(=O)C=CInChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)inactiveinactiveinactivemissinginactivemissingmissing
30C=CC#NInChI=1S/C3H3N/c1-2-3-4/h2H,1H2activeactiveactiveactiveactivemissingmissing
31c12c(oc3c(n2)c(C(=O)N[C@@H]2C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N(CC(=O)N(C)[C@H](C(=O)O[C@@H]2C)C(C)C)C)C(C)C)ccc3C)c(c(=O)c(c1C(=O)N[C@@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N(C)[C@H](C(=O)O[C@@H]1C)C(C)C)C)[C@H](CC)C)N)CInChI=1S/C63H88N12O16/c1-17-31(8)44-61(86)75-25-19-21-38(75)59(84)71(14)27-40(77)73(16)50(30(6)7)63(88)90-35(12)46(57(82)67-44)69-55(80)41-42(64)51(78)33(10)53-48(41)65-47-36(23-22-32(9)52(47)91-53)54(79)68-45-34(11)89-62(87)49(29(4)5)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)60(85)43(28(2)3)66-56(45)81/h22-23,28-31,34-35,37-38,43-46,49-50H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t31-,34+,35+,37-,38-,43-,44+,45-,46-,49-,50-/m0/s1inactiveinactivemissingmissingmissingmissingmissing
32c12c(oc3c(n2)c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N4CCC[C@H]4C(=O)N(CC(=O)N(C)[C@H](C(=O)O[C@@H]2C)C(C)C)C)ccc3C)c(c(=O)c(c1C(=O)N[C@@H]1C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N(C)[C@H](C(=O)O[C@@H]1C)C(C)C)C)N)CInChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1activeactiveactivemissinginactivemissingmissing
33NC(=O)CCCCC(=O)NInChI=1S/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)inactiveinactiveinactiveinactiveinactivemissingmissing
34C(=O)(/C(=C\c1oc(cc1)[N+](=O)[O-])/c1occc1)NInChI=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)/b8-6-activeactiveactiveactiveactiveactivemissing
35c12c3c(c4c(c(=O)o3)[C@H](O)CC4)c(cc1O[C@H]1[C@H]2C=CO1)OCInChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9+,17-/m0/s1activeactivemissingmissingactivemissingmissing
36c12c3c(c4c(c(=O)o3)C(=O)CC4)c(cc1O[C@@H]1[C@H]2C=CO1)OCInChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1activeactiveactiveinactiveactivemissingactive
37c12c(c3c(oc1=O)c1c(O[C@@H]4[C@H]1C=CO4)cc3OC)CCOC2=OInChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1activeactiveactiveactivemissingmissingmissing
38c1(c(ccc(c1)CC(=O)O)OCC=C)ClInChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)inactiveinactiveinactivemissingmissingmissingmissing
39CC(/C=N/OC(=O)NC)(SC)CInChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+inactiveinactiveinactiveinactiveinactivemissingmissing
40[C@@]12([C@H]3[C@@H]([C@](C1(Cl)Cl)(C(=C2Cl)Cl)Cl)[C@H]1C[C@@H]3C=C1)ClInChI=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/t4-,5+,6+,7-,10-,11+activeinactivemissingactiveinactivemissingmissing
41[Na+].c1cc(ccc1[C@@H](CCCCCCCCCC)C)S(=O)(=O)[O-]InChI=1S/C18H30O3S.Na/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1/t16-;/m1./s1inactiveinactiveinactivemissingmissingmissingmissing
42CCCCCCCCCC[N+](C)(C)[O-]InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3inactiveinactiveinactivemissingmissingmissingmissing
43O=C1[C@H](NC(=O)N1)NC(=O)NInChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1inactiveinactiveinactivemissingmissingmissingmissing
44C=CCOInChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2inactiveinactiveinactivemissinginactivemissingmissing
45C=CCClInChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2inactivemissinginactiveinactiveactivemissingmissing
46C=CCOC[C@@H]1CO1InChI=1S/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2/t6-/m1/s1activeinactivemissingactiveactivemissingmissing
47C=CCN=C=SInChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2activeactivemissinginactiveactivemissingmissing
48O=C(CC(C)C)OCC=CInChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3activeactiveactiveactiveinactivemissingmissing
49C(=C)CN(C(=O)N)N=OInChI=1S/C4H7N3O2/c1-2-3-7(6-9)4(5)8/h2H,1,3H2,(H2,5,8)activeactiveactivemissingmissingmissingmissing
50C=CCNN.ClInChI=1S/C3H8N2.ClH/c1-2-3-5-4;/h2,5H,1,3-4H2;1Hactivemissingactiveactivemissingmissingmissing
51O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+]InChI=1S/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4inactiveinactiveinactiveinactivemissingmissingmissing
52O=C1c2c(c(cc(c2C(=O)c2c1cccc2)Br)Br)NInChI=1S/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2activeactiveactiveactiveactivemissingmissing
53Nc1c(ccc(c1)NC(=O)C)OCCInChI=1S/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)activeinactivemissingactiveactivemissingmissing
54CCn1c2c(cccc2)c2c1ccc(c2)N.ClInChI=1S/C14H14N2.ClH/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16;/h3-9H,2,15H2,1H3;1Hactiveactiveactiveactiveactivemissingmissing
55n1(c2c(c3c1ccc(c3)N)cccc2)CCInChI=1S/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3activeactiveactiveactiveactivemissingmissing
56N=C(N)Nc1nc(CSCCNc2nsnc2N)cs1InChI=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)activeactiveactivemissingmissingmissingmissing
57O=C1c2c(c(ccc2C(=O)c2c1cccc2)C)NInChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3activeactiveactiveactiveactivemissingmissing
58o1c(nnc1c1oc(cc1)[N+](=O)[O-])NInChI=1S/C6H4N4O4/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)activeactiveactivemissingmissingmissingmissing
59Nc1sc(c2oc([N+](=O)[O-])cc2)nn1InChI=1S/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)activeactiveactivemissingmissingmissingmissing
60c1(nc(sc1)N)c1ccc(o1)[N+](=O)[O-]InChI=1S/C7H5N3O3S/c8-7-9-4(3-14-7)5-1-2-6(13-5)10(11)12/h1-3H,(H2,8,9)activeactiveactiveactiveactivemissingmissing
61o1nc(nc1N)/C=C/c1oc(cc1)[N+](=O)[O-]InChI=1S/C8H6N4O4/c9-8-10-6(11-16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,10,11)/b3-1+activemissingactiveactivemissingmissingmissing
62O=[N+](c1cc(c(cc1)O)N)[O-]InChI=1S/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2activeactivemissinginactiveactivemissingmissing
63O=[N+](c1cc(c(cc1)N)O)[O-]InChI=1S/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2activeactivemissinginactiveactivemissingmissing
64Oc1c(cc(cc1)N)[N+](=O)[O-]InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2activeactivemissinginactiveactivemissingmissing
65c1(nc(sc1)N)c1ccc(cc1)[N+](=O)[O-]InChI=1S/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)activemissingmissingactivemissingmissingmissing
66O=[N+](c1cnc(s1)N)[O-]InChI=1S/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)activeactiveactiveinactiveactivemissingmissing
67C1(OC(=NC1=O)N)c1ccccc1.[Mg](O)OInChI=1S/C9H8N2O2.Mg.2H2O/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6;;;/h1-5,7H,(H2,10,11,12);;2*1H2/q;+2;;/p-2inactiveinactivemissingmissingmissingmissingmissing
68O=C1c2cc(ccc2C(=O)c2c1cccc2)NInChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2activeactiveactiveactiveactivemissingmissing
69Cc1c(cccc1)/N=N/c1cc(c(cc1)N)CInChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3/b17-16+activeactiveactiveinactiveactivemissingmissing
70OC(=O)CCCCCNInChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)inactiveinactivemissingmissingmissingmissingmissing
71Nc1ccc(cc1)c1ccccc1InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2activemissingactiveactiveactivemissingmissing
72Nc1ccc(cc1)c1ccccc1.ClInChI=1S/C12H11N.ClH/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,13H2;1Hactiveactivemissingmissingactivemissingmissing
73Nc1cc2c3c(cccc3)oc2cc1InChI=1S/C12H9NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2activemissingactiveactivemissingmissingmissing
74NCC1(CC(=O)O)CCCCC1InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)activeactivemissingmissingmissingmissingmissing
75C(CN(c1ccc(cc1)N)CCO)O.OS(=O)(=O)OInChI=1S/C10H16N2O2.H2O4S/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14;1-5(2,3)4/h1-4,13-14H,5-8,11H2;(H2,1,2,3,4)inactiveinactiveinactivemissingmissingmissingmissing
76c1(nc[nH]n1)NInChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)activeactiveactiveactiveinactiveinactivemissing
77C(=O)(CCCCCCCCCCN)OInChI=1S/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)activeactiveactiveinactiveinactivemissingmissing
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413Nc1ccc2c3c(cccc3)oc2c1InChI=1S/C12H9NO/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H,13H2activeactivemissingmissingmissingmissingmissing
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430OC(=O)C(Cl)ClInChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)activeactiveactiveactiveactivemissingmissing
431ClC#CClInChI=1S/C2Cl2/c3-1-2-4activeactiveactiveactivemissingmissingmissing
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987[O-][N+](=O)CCCCInChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3inactiveinactivemissingmissinginactivemissingmissing
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993[O-][N+](=O)c1ccc(o1)/C=N/N1CCNC1=OInChI=1S/C8H8N4O4/c13-8-9-3-4-11(8)10-5-6-1-2-7(16-6)12(14)15/h1-2,5H,3-4H2,(H,9,13)/b10-5+activeactiveactivemissingmissingmissingmissing
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1000O=[N+](CCC)[O-]InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3inactiveinactiveinactivemissinginactivemissingmissing
1001CC([N+](=O)[O-])CInChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3inactiveinactiveinactivemissingactivemissingmissing
1002OC(=O)CC[N+](=O)[O-]InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)inactiveinactiveinactiveinactiveactivemissingmissing
1003O=[N+](c1ccc2c3c4c(ccc13)cccc4cc2)[O-]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/h1-9Hactiveactiveactivemissingmissingmissingmissing
1004O=[N+](c1cc2cccnc2cc1)[O-]InChI=1S/C9H6N2O2/c12-11(13)8-3-4-9-7(6-8)2-1-5-10-9/h1-6Hinactiveinactiveinactivemissingactivemissingmissing
1005O=[N+](c1cccc2cccnc12)[O-]InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6Hactiveactiveactivemissingactivemissingmissing
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1010N(C[C@@H](CO)O)(C[C@@H](O)C)N=OInChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3/t5-,6-/m0/s1activeactiveactivemissingmissingactivemissing
1011N(C[C@@H](CO)O)(CC(=O)C)N=OInChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3/t6-/m0/s1activeactiveactivemissingmissingactivemissing
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1019O=C(N(CC(C)C)N=O)NInChI=1S/C5H11N3O2/c1-4(2)3-8(7-10)5(6)9/h4H,3H2,1-2H3,(H2,6,9)activeactivemissingmissingmissingmissingmissing
1020O=NN(C)CCCCCCCCCCCCInChI=1S/C13H28N2O/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)14-16/h3-13H2,1-2H3activeactiveactivemissingactivemissingmissing
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1022CN(N=O)c1ccc(cc1)[N+](=O)[O-]InChI=1S/C7H7N3O3/c1-9(8-11)6-2-4-7(5-3-6)10(12)13/h2-5H,1H3inactiveinactivemissingmissingmissingmissingmissing
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1260[Na+].[Na+].c1([O-])c(c2c(cc1I)c(c1c(cccc1)C(=O)[O-])c1cc(I)c(=O)c(c1o2)I)IInChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2inactiveinactiveinactiveinactiveinactivemissingmissing
1261c12c(c(c(cc1S(=O)(=O)[O-])/N=N/c1cc(c(cc1C)C)S(=O)(=O)[O-])O)cccc2.[Na+].[Na+]InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;activeactivemissinginactiveinactivemissinginactive
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1265Oc1cc(ccc1)OInChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8Hinactiveinactiveinactiveinactiveinactivemissingmissing
1266C1(=C(CCCC1(C)C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/CInChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+inactiveinactiveinactiveinactivemissingmissingmissing
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