smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]n(-c2ccccc2)c(=O)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000016607835 182053671 /nfs/dbraw/zinc/05/36/71/182053671.db2.gz YYOXJAXRJYYQII-MRXNPFEDSA-N 0 1 309.325 3.176 40 5 DGBBMN O=C(Nc1nnc(C2CCCCC2)o1)c1ccc([N+](=O)[O-])s1 ZINC000010881111 431469576 /nfs/dbraw/zinc/46/95/76/431469576.db2.gz BCGNLMFJVRUWCA-UHFFFAOYSA-N 0 1 322.346 3.339 40 5 DGBBMN O=[N+]([O-])c1ccc(-c2nnc(CCNc3ccccc3)[nH]2)cc1 ZINC000062719432 184250686 /nfs/dbraw/zinc/25/06/86/184250686.db2.gz BXGHLEOBHCDFGC-UHFFFAOYSA-N 0 1 309.329 3.035 40 5 DGBBMN Cc1ccc(-c2nc(COc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1 ZINC000062719637 184250424 /nfs/dbraw/zinc/25/04/24/184250424.db2.gz OWEXBEDFLQVVPM-UHFFFAOYSA-N 0 1 310.313 3.267 40 5 DGBBMN O=c1oc2cc(O)ccc2cc1-c1nc2cc([N+](=O)[O-])ccc2o1 ZINC000255187931 285228629 /nfs/dbraw/zinc/22/86/29/285228629.db2.gz HRYXCWVLZLAJBW-UHFFFAOYSA-N 0 1 324.248 3.215 40 5 DGBBMN O=[N+]([O-])c1ccc(O)c(CSc2nnc(-c3ccoc3)o2)c1 ZINC000036201970 431836787 /nfs/dbraw/zinc/83/67/87/431836787.db2.gz PYLOMZRNOAMMNI-UHFFFAOYSA-N 0 1 319.298 3.236 40 5 DGBBMN Cc1ccc(NCc2n[nH]c(-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000040174573 183043764 /nfs/dbraw/zinc/04/37/64/183043764.db2.gz FAVFYVVOQGQDQT-UHFFFAOYSA-N 0 1 309.329 3.300 40 5 DGBBMN Cc1cccc(NCCc2nnc(-c3cccc([N+](=O)[O-])c3)[nH]2)c1 ZINC000062719197 257128668 /nfs/dbraw/zinc/12/86/68/257128668.db2.gz JDEUPPQZFZWGNC-UHFFFAOYSA-N 0 1 323.356 3.343 40 5 DGBBMN Cc1[nH]n(-c2ccccc2)c(=O)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000100998735 431983687 /nfs/dbraw/zinc/98/36/87/431983687.db2.gz YYOXJAXRJYYQII-INIZCTEOSA-N 0 1 309.325 3.176 40 5 DGBBMN Cc1cccc(-c2nc(COc3ccc([N+](=O)[O-])cc3)n[nH]2)c1 ZINC000062719634 184250549 /nfs/dbraw/zinc/25/05/49/184250549.db2.gz VPFRDVWPOWWRPQ-UHFFFAOYSA-N 0 1 310.313 3.267 40 5 DGBBMN O=c1cc(-c2ccc(Cl)cc2)[nH]n1-c1ccc([N+](=O)[O-])cc1 ZINC000016401232 182043717 /nfs/dbraw/zinc/04/37/17/182043717.db2.gz OHPQCURKCCFOFC-UHFFFAOYSA-N 0 1 315.716 3.389 40 5 DGBBMN Cc1ccc(NCCc2nnc(-c3cccc([N+](=O)[O-])c3)[nH]2)cc1 ZINC000062719219 257129207 /nfs/dbraw/zinc/12/92/07/257129207.db2.gz KUISQFOOEKJQON-UHFFFAOYSA-N 0 1 323.356 3.343 40 5 DGBBMN COc1cccc(-c2n[nH]c(-c3ccc([N+](=O)[O-])c(C)c3)n2)c1 ZINC000040169732 183043638 /nfs/dbraw/zinc/04/36/38/183043638.db2.gz QYFQLAAXCCHAGH-UHFFFAOYSA-N 0 1 310.313 3.364 40 5 DGBBMN CCOC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)N1CCCCC1 ZINC000001604134 431232279 /nfs/dbraw/zinc/23/22/79/431232279.db2.gz HFKACMRSMAREGH-OAHLLOKOSA-N 0 1 306.362 3.075 40 5 DGBBMN CCOC(=O)[C@H](C(=O)c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000003850170 181049382 /nfs/dbraw/zinc/04/93/82/181049382.db2.gz PFHCPTVVRFNNFH-HNNXBMFYSA-N 0 1 313.309 3.124 40 5 DGBBMN CCOC(=O)C(C(=O)c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000003850170 181049383 /nfs/dbraw/zinc/04/93/83/181049383.db2.gz PFHCPTVVRFNNFH-HNNXBMFYSA-N 0 1 313.309 3.124 40 5 DGBBMN Cc1ccc(NCCc2nnc(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1 ZINC000062719223 184250450 /nfs/dbraw/zinc/25/04/50/184250450.db2.gz DGCYYXLFIKVNAB-UHFFFAOYSA-N 0 1 323.356 3.343 40 5 DGBBMN O=[N+]([O-])c1ccc(OCc2n[nH]c(-c3ccc(F)cc3)n2)cc1 ZINC000062719665 184250707 /nfs/dbraw/zinc/25/07/07/184250707.db2.gz OXHLWSUDLMFDHF-UHFFFAOYSA-N 0 1 314.276 3.098 40 5 DGBBMN CCCN1CCCC[C@H]1C(=O)Nc1c(C)ccc([N+](=O)[O-])c1C ZINC000077311860 431582966 /nfs/dbraw/zinc/58/29/66/431582966.db2.gz KRANSHYISPICMC-HNNXBMFYSA-N 0 1 319.405 3.415 40 5 in-vitro DGBBMN Cc1ccc(C)c(-c2nnc3nc4[nH]c5ccccc5c4nn32)c1 ZINC000261361775 432429028 /nfs/dbraw/zinc/42/90/28/432429028.db2.gz ATYFLDDNNKSSMP-UHFFFAOYSA-N 0 1 314.352 3.438 40 5 DGBBMN O=[N+]([O-])c1cc(-c2n[nH]c(-c3ccccn3)n2)ccc1Cl ZINC000040169654 183043490 /nfs/dbraw/zinc/04/34/90/183043490.db2.gz ZZRMZWWXVXCXLC-UHFFFAOYSA-N 0 1 301.693 3.095 40 5 DGBBMN O=[N+]([O-])c1cccc(-c2nc(CNc3ccc(F)cc3)n[nH]2)c1 ZINC000040174569 183043384 /nfs/dbraw/zinc/04/33/84/183043384.db2.gz ZSZUZNQHOYNTQD-UHFFFAOYSA-N 0 1 313.292 3.131 40 5 DGBBMN O=C(CC[N@H+]1CC[C@@H]2CC[C@@H](C2)C1)c1ccc([N+](=O)[O-])cc1 ZINC000001615815 431232072 /nfs/dbraw/zinc/23/20/72/431232072.db2.gz LOTQSBWCBSTXRZ-KBPBESRZSA-N 0 1 302.374 3.290 40 5 DGBBMN Cc1n[nH]c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1 ZINC000070462319 431253210 /nfs/dbraw/zinc/25/32/10/431253210.db2.gz FPDNHXQTDVMTKE-UHFFFAOYSA-N 0 1 304.253 3.191 40 5 DGBBMN Cc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1 ZINC000070462319 431253215 /nfs/dbraw/zinc/25/32/15/431253215.db2.gz FPDNHXQTDVMTKE-UHFFFAOYSA-N 0 1 304.253 3.191 40 5 DGBBMN CCOC(=O)[C@@H](C(=O)c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000003850172 431294401 /nfs/dbraw/zinc/29/44/01/431294401.db2.gz PFHCPTVVRFNNFH-OAHLLOKOSA-N 0 1 313.309 3.124 40 5 DGBBMN CCOC(=O)C(C(=O)c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000003850172 431294408 /nfs/dbraw/zinc/29/44/08/431294408.db2.gz PFHCPTVVRFNNFH-OAHLLOKOSA-N 0 1 313.309 3.124 40 5 DGBBMN COc1ccc(-c2n[nH]c(-c3ccc([N+](=O)[O-])c(C)c3)n2)cc1 ZINC000040169734 183043217 /nfs/dbraw/zinc/04/32/17/183043217.db2.gz DHLSLOGDPOLWSD-UHFFFAOYSA-N 0 1 310.313 3.364 40 5 DGBBMN CCOC(=O)C[C@@H](c1ccc([N+](=O)[O-])cc1)N1CCCCC1 ZINC000006385677 181336178 /nfs/dbraw/zinc/33/61/78/181336178.db2.gz HFKACMRSMAREGH-HNNXBMFYSA-N 0 1 306.362 3.075 40 5 DGBBMN O=[N+]([O-])c1cc(-c2nc(-c3ccncc3)n[nH]2)ccc1Cl ZINC000040169658 183043668 /nfs/dbraw/zinc/04/36/68/183043668.db2.gz XBLQXMPXLIXPIE-UHFFFAOYSA-N 0 1 301.693 3.095 40 5 DGBBMN O=[N+]([O-])c1cc(-c2n[nH]c(-c3ccncc3)n2)ccc1Cl ZINC000040169658 183043671 /nfs/dbraw/zinc/04/36/71/183043671.db2.gz XBLQXMPXLIXPIE-UHFFFAOYSA-N 0 1 301.693 3.095 40 5 DGBBMN O=[N+]([O-])c1cccc(-c2nnc(CCNc3ccccc3)[nH]2)c1 ZINC000062719429 257128838 /nfs/dbraw/zinc/12/88/38/257128838.db2.gz WNIIYZRSTJSMJL-UHFFFAOYSA-N 0 1 309.329 3.035 40 5 DGBBMN CC(=O)Nc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1[N+](=O)[O-] ZINC000005530179 181253799 /nfs/dbraw/zinc/25/37/99/181253799.db2.gz OLSOCZNMNZPQSH-UHFFFAOYSA-N 0 1 310.313 3.405 40 5 DGBBMN Cc1cccc(NCCc2nnc(-c3ccc([N+](=O)[O-])cc3)[nH]2)c1 ZINC000062719200 257129210 /nfs/dbraw/zinc/12/92/10/257129210.db2.gz XOGLIAAMYVSJIP-UHFFFAOYSA-N 0 1 323.356 3.343 40 5 DGBBMN