smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@]1(c2cccs2)NC(=S)N(c2ccc([N+](=O)[O-])cc2)N1 ZINC000225343270 201695438 /nfs/dbraw/zinc/69/54/38/201695438.db2.gz YRWKREQHVVFCSU-CYBMUJFWSA-N 0 0 320.399 2.728 40 5 DFBBRN CCCc1nnc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1 ZINC000007605271 398364411 /nfs/dbraw/zinc/36/44/11/398364411.db2.gz URGOQYDKMWJYLD-UHFFFAOYSA-N 0 0 310.291 2.990 40 5 DFBBRN CCN(c1ccccc1)c1cc2c(cc1[N+](=O)[O-])no[n+]2[O-] ZINC000004773714 181150336 /nfs/dbraw/zinc/15/03/36/181150336.db2.gz WIZSSLGCZLOGIJ-UHFFFAOYSA-N 0 0 300.274 2.527 40 5 DFBBRN O=C(/C=C/c1ccc([N+](=O)[O-])o1)Nc1cccc([N+](=O)[O-])c1 ZINC000005006802 181189941 /nfs/dbraw/zinc/18/99/41/181189941.db2.gz PRCPMGLVRJHXMT-GQCTYLIASA-N 0 0 303.230 2.748 40 5 DFBBRN CC(C)OCCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000006345493 181332902 /nfs/dbraw/zinc/33/29/02/181332902.db2.gz LHSYCVLJOFOKOJ-UHFFFAOYSA-N 0 0 300.742 2.793 40 5 DFBBRN CS[C@@H]1CC[C@@H](NC(=O)NCc2cccc([N+](=O)[O-])c2)C1 ZINC000078940775 398999900 /nfs/dbraw/zinc/99/99/00/398999900.db2.gz ZIVMPCYPHJDROD-DGCLKSJQSA-N 0 0 309.391 2.678 40 5 DFBBRN Cc1cc(C)n2c(nnc2SCc2cccc([N+](=O)[O-])c2)n1 ZINC000006903950 181403419 /nfs/dbraw/zinc/40/34/19/181403419.db2.gz WCQIXUZMWOCBDI-UHFFFAOYSA-N 0 0 315.358 2.942 40 5 DFBBRN C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 ZINC000007218020 181447005 /nfs/dbraw/zinc/44/70/05/181447005.db2.gz MLLMMWODBIALOK-SNVBAGLBSA-N 0 0 324.333 2.773 40 5 DFBBRN Cc1ccc(CN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000007216930 181447256 /nfs/dbraw/zinc/44/72/56/181447256.db2.gz QHVJKDCVHFEYQS-UHFFFAOYSA-N 0 0 320.370 2.724 40 5 DFBBRN CCc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1CC ZINC000020033746 182182317 /nfs/dbraw/zinc/18/23/17/182182317.db2.gz NTZFJAJVCCRSKP-UHFFFAOYSA-N 0 0 320.374 2.744 40 5 DFBBRN O=C(Cc1ccccc1)Nc1nnc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000020496163 182225294 /nfs/dbraw/zinc/22/52/94/182225294.db2.gz CMGAEDKLUFQXIR-UHFFFAOYSA-N 0 0 324.296 2.826 40 5 DFBBRN O=[N+]([O-])c1cc(Br)ccc1NC[C@@H]1CCCO1 ZINC000020549329 182230281 /nfs/dbraw/zinc/23/02/81/182230281.db2.gz FKIYJPJNIARDTI-VIFPVBQESA-N 0 0 301.140 2.948 40 5 DFBBRN COc1cccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2C)c1 ZINC000021028622 182262285 /nfs/dbraw/zinc/26/22/85/182262285.db2.gz VCDWQBZZQJOKGN-UHFFFAOYSA-N 0 0 316.313 2.929 40 5 DFBBRN C[C@H](NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000030753852 182597463 /nfs/dbraw/zinc/59/74/63/182597463.db2.gz BOANWHWVAYRMDQ-LBPRGKRZSA-N 0 0 320.370 2.775 40 5 DFBBRN COC(=O)c1cnc(NCc2ccccc2F)c([N+](=O)[O-])c1 ZINC000039956663 183024371 /nfs/dbraw/zinc/02/43/71/183024371.db2.gz ITBMOXCGLZLSNH-UHFFFAOYSA-N 0 0 305.265 2.528 40 5 DFBBRN O=[N+]([O-])c1ccc(N(C[C@H]2CCCO2)C[C@@H]2CCCO2)c(F)c1 ZINC000084351182 542508933 /nfs/dbraw/zinc/50/89/33/542508933.db2.gz MBLDFBMYTQUXQP-OKILXGFUSA-N 0 0 324.352 2.898 40 5 DFBBRN Cc1ccc(C2=C3C(=O)CC(C)(C)C[C@H]3NN2)cc1[N+](=O)[O-] ZINC000228922830 257214560 /nfs/dbraw/zinc/21/45/60/257214560.db2.gz ZEORXFZIUKHHGJ-RISCZKNCSA-N 0 0 301.346 2.584 40 5 DFBBRN Cc1ccc(C2=C3C(=O)CC(C)(C)C[C@@H]3NN2)cc1[N+](=O)[O-] ZINC000228922846 257214697 /nfs/dbraw/zinc/21/46/97/257214697.db2.gz ZEORXFZIUKHHGJ-FZMZJTMJSA-N 0 0 301.346 2.584 40 5 DFBBRN Nc1c([N+](=O)[O-])cc(Br)c(F)c1OC(F)(F)F ZINC000604221662 399832342 /nfs/dbraw/zinc/83/23/42/399832342.db2.gz OYFAWZQAQGRXGC-UHFFFAOYSA-N 0 0 319.008 2.977 40 5 DFBBRN O=C1C=CC(=O)N1c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 ZINC000001614576 425583638 /nfs/dbraw/zinc/58/36/38/425583638.db2.gz MKUMBIWDLOVHJY-UHFFFAOYSA-N 0 0 306.277 2.595 40 5 DFBBRN CS(=O)(=O)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl ZINC000001683105 425584855 /nfs/dbraw/zinc/58/48/55/425584855.db2.gz XFNGWOWMYAHAFP-UHFFFAOYSA-N 0 0 303.645 2.671 40 5 DFBBRN CC1([N+](=O)[O-])COP(=O)(N2CCCCCCCC2)OC1 ZINC000001702937 425585306 /nfs/dbraw/zinc/58/53/06/425585306.db2.gz HVHLKWUQCPYXPK-UHFFFAOYSA-N 0 0 306.299 2.833 40 5 DFBBRN Cc1ccc(N(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000001644311 425585654 /nfs/dbraw/zinc/58/56/54/425585654.db2.gz KOXMAUXVIHRQAH-UHFFFAOYSA-N 0 0 306.343 2.728 40 5 DFBBRN O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1ccccc1O ZINC000001735804 425586330 /nfs/dbraw/zinc/58/63/30/425586330.db2.gz ASXFFUYKEYLKAK-UKTHLTGXSA-N 0 0 310.265 2.645 40 5 DFBBRN O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\c1ccc(O)cc1 ZINC000001735815 425587637 /nfs/dbraw/zinc/58/76/37/425587637.db2.gz MUXRKJVUDYSSFT-ZROIWOOFSA-N 0 0 310.265 2.645 40 5 DFBBRN Cc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ccc1O ZINC000003076825 425609092 /nfs/dbraw/zinc/60/90/92/425609092.db2.gz KFVIBXQTSAJDAW-UHFFFAOYSA-N 0 0 317.257 2.769 40 5 DFBBRN CCCCCC(=O)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008902429 425677888 /nfs/dbraw/zinc/67/78/88/425677888.db2.gz VFMDFMINJMSNNF-UHFFFAOYSA-N 0 0 321.377 2.950 40 5 DFBBRN CC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@](O)(CC(C)C)C1 ZINC000005296634 425623519 /nfs/dbraw/zinc/62/35/19/425623519.db2.gz ABVZMMRXUJWCMH-HNNXBMFYSA-N 0 0 305.334 2.551 40 5 DFBBRN CC(C)C(=O)NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000017066418 425786873 /nfs/dbraw/zinc/78/68/73/425786873.db2.gz MPXJSGDNVZZDNP-UHFFFAOYSA-N 0 0 324.387 2.674 40 5 DFBBRN CC(O)=C(C(=O)OC(C)(C)C)c1c(F)c(F)ccc1[N+](=O)[O-] ZINC000044560073 425857252 /nfs/dbraw/zinc/85/72/52/425857252.db2.gz FLAICFLHBGZSNN-SNVBAGLBSA-N 0 0 315.272 2.887 40 5 DFBBRN CCCCOC(=O)c1ccc(Sc2nc[nH]n2)c([N+](=O)[O-])c1 ZINC000070462352 425972736 /nfs/dbraw/zinc/97/27/36/425972736.db2.gz VTKQOLVZDPRXBM-UHFFFAOYSA-N 0 0 322.346 2.821 40 5 DFBBRN N[C@@H](c1nc(-c2ccccc2[N+](=O)[O-])n[nH]1)c1ccc(F)cc1 ZINC000095533256 426373156 /nfs/dbraw/zinc/37/31/56/426373156.db2.gz PBPHUUGBZHVFIM-CYBMUJFWSA-N 0 0 313.292 2.567 40 5 DFBBRN Cc1ccc([C@H](N)c2nc(-c3ccccc3[N+](=O)[O-])n[nH]2)cc1 ZINC000095534090 426373446 /nfs/dbraw/zinc/37/34/46/426373446.db2.gz XJPVASSYBBIWAK-AWEZNQCLSA-N 0 0 309.329 2.736 40 5 DFBBRN CCN(c1ccccc1F)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225003218 426595293 /nfs/dbraw/zinc/59/52/93/426595293.db2.gz JLWHGJFRIAABJI-UHFFFAOYSA-N 0 0 324.333 2.949 40 5 DFBBRN CNc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(C2CC2)n1 ZINC000329036013 427031096 /nfs/dbraw/zinc/03/10/96/427031096.db2.gz RHEJUVGYBXKNEM-UHFFFAOYSA-N 0 0 319.752 2.545 40 5 DFBBRN Fc1cccc(-c2n[nH]c3nc4nc5ccccc5c-4nn32)c1 ZINC000261365125 427335277 /nfs/dbraw/zinc/33/52/77/427335277.db2.gz QEBKPOPGGIYGRL-UHFFFAOYSA-N 0 0 304.288 2.960 40 5 DFBBRN CCn1nc(C)c([N+](=O)[O-])c1N1CCN(c2cccs2)CC1 ZINC000192681663 427586278 /nfs/dbraw/zinc/58/62/78/427586278.db2.gz SWWFTSXGSHJSSO-UHFFFAOYSA-N 0 0 321.406 2.508 40 5 DFBBRN O=c1c2c(O)cccc2oc2cc3c(c(O)c12)[C@@H]1C=CO[C@H]1O3 ZINC000014715644 280390913 /nfs/dbraw/zinc/39/09/13/280390913.db2.gz CWYJYLXZMAUSNI-SKLCBMLGSA-N 0 0 310.261 2.703 40 5 in-vitro DFBBRN O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1Cl ZINC000016385797 331566777 /nfs/dbraw/zinc/56/67/77/331566777.db2.gz PLGBIBWHXBHNKT-NXEZZACHSA-N 0 0 308.721 2.928 40 5 DFBBRN Cn1cnc([N+](=O)[O-])c1N1CCC[C@H]1c1nc2ccccc2[nH]1 ZINC000079097783 185158171 /nfs/dbraw/zinc/15/81/71/185158171.db2.gz UUSNQFMBLPPZKX-LBPRGKRZSA-N 0 0 312.333 2.546 40 5 DFBBRN O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(F)cc1 ZINC000001918915 398347046 /nfs/dbraw/zinc/34/70/46/398347046.db2.gz VSQCDIAZRGMWAM-UHFFFAOYSA-N 0 0 318.260 2.529 40 5 DFBBRN CC(C)(COC(=O)COc1ccc(Cl)cc1Cl)[N+](=O)[O-] ZINC000001661510 180885377 /nfs/dbraw/zinc/88/53/77/180885377.db2.gz NTYBHPLIXLPXSI-UHFFFAOYSA-N 0 0 322.144 2.971 40 5 DFBBRN Cc1nn(CCc2nc(CCC(C)C)no2)c(C)c1[N+](=O)[O-] ZINC000078774094 191929752 /nfs/dbraw/zinc/92/97/52/191929752.db2.gz KQXDKAVPKZLVRT-UHFFFAOYSA-N 0 0 307.354 2.622 40 5 DFBBRN CC(=O)Nc1cc([N+](=O)[O-])ccc1C[C@H](O)c1ccccc1 ZINC000005431561 181243003 /nfs/dbraw/zinc/24/30/03/181243003.db2.gz RCLULDDTHVAVPE-INIZCTEOSA-N 0 0 300.314 2.829 40 5 DFBBRN Cc1cnc(Oc2ccc(C(=O)NC3CC3)cc2)c([N+](=O)[O-])c1 ZINC000078632249 398974612 /nfs/dbraw/zinc/97/46/12/398974612.db2.gz PNBPQZLMXKVGLD-UHFFFAOYSA-N 0 0 313.313 2.983 40 5 DFBBRN Cc1cnc(NCCC(=O)Nc2ccccc2)c([N+](=O)[O-])c1 ZINC000078663341 398977508 /nfs/dbraw/zinc/97/75/08/398977508.db2.gz VYAWGTPESNHRFH-UHFFFAOYSA-N 0 0 300.318 2.739 40 5 DFBBRN O=C(Nc1cc(Cl)ccc1O)c1[nH]nc([N+](=O)[O-])c1Cl ZINC000017054133 182071965 /nfs/dbraw/zinc/07/19/65/182071965.db2.gz DMMQKCIRIMGCDE-UHFFFAOYSA-N 0 0 317.088 2.583 40 5 DFBBRN Cc1cccc(CNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1 ZINC000020110203 182187934 /nfs/dbraw/zinc/18/79/34/182187934.db2.gz RFSLPLSKTKRHPA-UHFFFAOYSA-N 0 0 320.370 2.523 40 5 DFBBRN CC(C)C(NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)C(C)C ZINC000020455424 182219413 /nfs/dbraw/zinc/21/94/13/182219413.db2.gz KUPUVMHLSULHOE-UHFFFAOYSA-N 0 0 314.407 2.695 40 5 DFBBRN O=[N+]([O-])c1cc(Br)cc2[nH]nc(Br)c21 ZINC000014983656 285081988 /nfs/dbraw/zinc/08/19/88/285081988.db2.gz TZYBWPYNINSHJE-UHFFFAOYSA-N 0 0 320.928 2.996 40 5 DFBBRN CC[C@](CO)([NH2+]Cc1ccc([O-])c([N+](=O)[O-])c1)c1ccccc1 ZINC000083469433 542502409 /nfs/dbraw/zinc/50/24/09/542502409.db2.gz ZCVNJBZXLDNCLQ-QGZVFWFLSA-N 0 0 316.357 2.688 40 5 DFBBRN CC(C)C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000021596343 257217672 /nfs/dbraw/zinc/21/76/72/257217672.db2.gz AFZNIGPUESTIHF-UHFFFAOYSA-N 0 0 301.755 2.717 40 5 DFBBRN Cc1ncc([N+](=O)[O-])n1CCOC(=O)Nc1ccccc1C ZINC000000031177 425529390 /nfs/dbraw/zinc/52/93/90/425529390.db2.gz ZNJZAQAJOYCRNN-UHFFFAOYSA-N 0 0 304.306 2.657 40 5 DFBBRN Cc1ccc(NC(=O)c2cnc3ccccc3c2O)cc1[N+](=O)[O-] ZINC000000043504 425531764 /nfs/dbraw/zinc/53/17/64/425531764.db2.gz GYFRUKCMFMWFFZ-UHFFFAOYSA-N 0 0 323.308 2.997 40 5 DFBBRN COc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1 ZINC000000346909 425553966 /nfs/dbraw/zinc/55/39/66/425553966.db2.gz WOOALORAUNALDW-GDNBJRDFSA-N 0 0 324.292 2.948 40 5 DFBBRN CC1(C)[C@@]2(C)CC[C@]1(C(=O)Nc1cccc([N+](=O)[O-])c1)OC2=O ZINC000002881870 425605500 /nfs/dbraw/zinc/60/55/00/425605500.db2.gz HFAXFXXFEHQVNB-JKSUJKDBSA-N 0 0 318.329 2.655 40 5 DFBBRN O=C(OCc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 ZINC000003065206 425608203 /nfs/dbraw/zinc/60/82/03/425608203.db2.gz TYBIUYDQPJQQGT-UHFFFAOYSA-N 0 0 302.242 2.860 40 5 DFBBRN CCn1c2cc([N+](=O)[O-])c(N3CCCCC3)cc2n(CC)c1=O ZINC000005318784 425623286 /nfs/dbraw/zinc/62/32/86/425623286.db2.gz BXCBGGJBWGKJKI-UHFFFAOYSA-N 0 0 318.377 2.741 40 5 DFBBRN Cc1cc(C(=O)NCCN(C)c2ccccc2)ccc1[N+](=O)[O-] ZINC000010113700 425698823 /nfs/dbraw/zinc/69/88/23/425698823.db2.gz SGDUZJXLIDOMFB-UHFFFAOYSA-N 0 0 313.357 2.769 40 5 DFBBRN O=C(NCc1nc(-c2ccccc2)no1)c1cccc([N+](=O)[O-])c1 ZINC000033539934 425842418 /nfs/dbraw/zinc/84/24/18/425842418.db2.gz FAYPYZRFKMZVMY-UHFFFAOYSA-N 0 0 324.296 2.575 40 5 DFBBRN Cc1ncc([N+](=O)[O-])n1CC(=O)c1ccc(Br)cc1 ZINC000049418718 425879302 /nfs/dbraw/zinc/87/93/02/425879302.db2.gz BYXAGRKOXXWZBG-UHFFFAOYSA-N 0 0 324.134 2.745 40 5 DFBBRN C[C@H](CCO)Sc1ncc([N+](=O)[O-])cc1Br ZINC000086482085 426259000 /nfs/dbraw/zinc/25/90/00/426259000.db2.gz MYZGGDCFXARQHC-ZCFIWIBFSA-N 0 0 307.169 2.615 40 5 DFBBRN CN(Cc1ccccc1[N+](=O)[O-])C(=O)c1cc(F)ccc1O ZINC000080002135 426209035 /nfs/dbraw/zinc/20/90/35/426209035.db2.gz GVQORZBAIFSZBU-UHFFFAOYSA-N 0 0 304.277 2.712 40 5 DFBBRN N[C@H](c1nc(-c2ccccc2[N+](=O)[O-])n[nH]1)c1ccc(F)cc1 ZINC000095533257 426373655 /nfs/dbraw/zinc/37/36/55/426373655.db2.gz PBPHUUGBZHVFIM-ZDUSSCGKSA-N 0 0 313.292 2.567 40 5 DFBBRN N[C@@H](c1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1)c1ccc(F)cc1 ZINC000095533250 426373698 /nfs/dbraw/zinc/37/36/98/426373698.db2.gz OCBVFCQKQMXAMA-CYBMUJFWSA-N 0 0 313.292 2.567 40 5 DFBBRN CCN(C)c1nc(Cl)nc(Nc2cccc([N+](=O)[O-])c2)n1 ZINC000199801053 426544988 /nfs/dbraw/zinc/54/49/88/426544988.db2.gz YWOWBHGYQUFLNP-UHFFFAOYSA-N 0 0 308.729 2.633 40 5 DFBBRN CCc1ccc(N(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000225002829 426595736 /nfs/dbraw/zinc/59/57/36/426595736.db2.gz 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OVEISYNLHUPBKE-UHFFFAOYSA-N 0 0 324.333 2.521 40 5 DFBBRN COC(=O)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2C)c1 ZINC000010295291 425700244 /nfs/dbraw/zinc/70/02/44/425700244.db2.gz SUMRELPCJUUTAT-UHFFFAOYSA-N 0 0 314.297 2.942 40 5 DFBBRN CC(O)=C(C(=O)OC(C)(C)C)c1c(F)c(F)ccc1[N+](=O)[O-] ZINC000044560071 425857118 /nfs/dbraw/zinc/85/71/18/425857118.db2.gz FLAICFLHBGZSNN-JTQLQIEISA-N 0 0 315.272 2.887 40 5 DFBBRN Cn1cnc([N+](=O)[O-])c1N1CCC[C@@H]1c1nc2ccccc2[nH]1 ZINC000079097774 426189637 /nfs/dbraw/zinc/18/96/37/426189637.db2.gz UUSNQFMBLPPZKX-GFCCVEGCSA-N 0 0 312.333 2.546 40 5 DFBBRN O=C(NCC1CC1)C1(NCc2csc([N+](=O)[O-])c2)CCCC1 ZINC000085938252 426255578 /nfs/dbraw/zinc/25/55/78/426255578.db2.gz WWPLEYJFIRARCV-UHFFFAOYSA-N 0 0 323.418 2.585 40 5 DFBBRN CSCCCCNC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000087113319 426266179 /nfs/dbraw/zinc/26/61/79/426266179.db2.gz CPDLUSLEZSTICX-UHFFFAOYSA-N 0 0 323.418 2.806 40 5 DFBBRN O=[N+]([O-])c1ccc(CCN2CCO[C@@H](c3nccs3)C2)cc1 ZINC000195521787 426536974 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C[C@H](CC(=O)c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000079103274 185158460 /nfs/dbraw/zinc/15/84/60/185158460.db2.gz XLINZNRHWBMESR-GFCCVEGCSA-N 0 0 312.325 2.986 40 5 DFBBRN C[C@](O)(CNc1ccncc1[N+](=O)[O-])c1ccc(F)cc1F ZINC000079311316 185164697 /nfs/dbraw/zinc/16/46/97/185164697.db2.gz ZKBCABJUBOSXRA-AWEZNQCLSA-N 0 0 309.272 2.588 40 5 DFBBRN CN(Cc1cscn1)Cc1nc2cc([N+](=O)[O-])ccc2o1 ZINC000083169334 185215470 /nfs/dbraw/zinc/21/54/70/185215470.db2.gz SLXDHHSACUBUKY-UHFFFAOYSA-N 0 0 304.331 2.825 40 5 DFBBRN CC(C)c1nc([C@H](CO)Nc2ncccc2[N+](=O)[O-])cs1 ZINC000585141595 398435698 /nfs/dbraw/zinc/43/56/98/398435698.db2.gz DEVNHTWMXQHLDD-VIFPVBQESA-N 0 0 308.363 2.715 40 5 DFBBRN Cc1c(NC(=O)N2CCCc3n[nH]cc32)cccc1[N+](=O)[O-] ZINC000585140998 398436206 /nfs/dbraw/zinc/43/62/06/398436206.db2.gz NQOBEFIGCSLMLZ-UHFFFAOYSA-N 0 0 301.306 2.611 40 5 DFBBRN Cc1nn(C)c(Cl)c1CN(C)c1nccc(C)c1[N+](=O)[O-] ZINC000585142088 398436640 /nfs/dbraw/zinc/43/66/40/398436640.db2.gz OTXUXNYQXVKPIK-UHFFFAOYSA-N 0 0 309.757 2.630 40 5 DFBBRN O=[N+]([O-])c1nn(C2CCCC2)cc1I ZINC000072339393 191126601 /nfs/dbraw/zinc/12/66/01/191126601.db2.gz GVUIDFSWFHXQIM-UHFFFAOYSA-N 0 0 307.091 2.511 40 5 DFBBRN Cc1c(-c2ccccc2)n(O)c(-c2ccc([N+](=O)[O-])cc2)[n+]1[O-] ZINC000001568647 180873808 /nfs/dbraw/zinc/87/38/08/180873808.db2.gz XDJKLOIWMSEVQA-UHFFFAOYSA-N 0 0 311.297 2.909 40 5 DFBBRN O=C(Nc1nccc(-c2ccco2)n1)c1cccc([N+](=O)[O-])c1 ZINC000002791734 180957993 /nfs/dbraw/zinc/95/79/93/180957993.db2.gz BZNJRWOATBBXQD-UHFFFAOYSA-N 0 0 310.269 2.897 40 5 DFBBRN O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 ZINC000003383707 181013967 /nfs/dbraw/zinc/01/39/67/181013967.db2.gz HKHKETKFAOBKGG-UHFFFAOYSA-N 0 0 302.242 2.860 40 5 DFBBRN O=[N+]([O-])c1cc2nc(NCc3ccccc3)[nH]c2cc1[N+](=O)[O-] ZINC000005531722 181254777 /nfs/dbraw/zinc/25/47/77/181254777.db2.gz SNEUDLXLKRUYSJ-UHFFFAOYSA-N 0 0 313.273 2.991 40 5 DFBBRN Cc1ccccc1OCCNC(=O)c1ccccc1[N+](=O)[O-] ZINC000055954541 398950099 /nfs/dbraw/zinc/95/00/99/398950099.db2.gz PXFASLIIGRNUHQ-UHFFFAOYSA-N 0 0 300.314 2.712 40 5 DFBBRN Cc1nnc(SCC(=O)Nc2c(C)cc(C)cc2[N+](=O)[O-])o1 ZINC000006201473 181319073 /nfs/dbraw/zinc/31/90/73/181319073.db2.gz OFVZWWTTWIVPSV-UHFFFAOYSA-N 0 0 322.346 2.634 40 5 DFBBRN CCN(c1ccc(F)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000194771644 201285513 /nfs/dbraw/zinc/28/55/13/201285513.db2.gz FTQITYROFARYKS-UHFFFAOYSA-N 0 0 324.333 2.949 40 5 DFBBRN CC(C)(NCc1nc(C2CC2)no1)c1ccc([N+](=O)[O-])cc1 ZINC000195550090 399183760 /nfs/dbraw/zinc/18/37/60/399183760.db2.gz KJXDZPXXEFLLIX-UHFFFAOYSA-N 0 0 302.334 2.880 40 5 DFBBRN CCNc1c([N+](=O)[O-])/c(=N/C(=O)c2ccccc2)sn1CC ZINC000017140197 182076998 /nfs/dbraw/zinc/07/69/98/182076998.db2.gz IIHYMUICXXVKLZ-PEZBUJJGSA-N 0 0 320.374 2.651 40 5 DFBBRN O=[N+]([O-])c1cccc(CS(=O)(=O)Nc2cccc(F)c2)c1 ZINC000020045839 182184001 /nfs/dbraw/zinc/18/40/01/182184001.db2.gz VGXFJUDWAHZADY-UHFFFAOYSA-N 0 0 310.306 2.676 40 5 DFBBRN CCOc1cccc(CNC(=O)Cc2ccccc2[N+](=O)[O-])c1 ZINC000020482279 182222341 /nfs/dbraw/zinc/22/23/41/182222341.db2.gz PAPXTLHOXUZNHY-UHFFFAOYSA-N 0 0 314.341 2.852 40 5 DFBBRN COC(=O)c1cnc(NCc2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000039956672 183024277 /nfs/dbraw/zinc/02/42/77/183024277.db2.gz VBRLDLGMMKCLKA-UHFFFAOYSA-N 0 0 305.265 2.528 40 5 DFBBRN O=[N+]([O-])c1cc(Br)cnc1NCc1ccccn1 ZINC000039956605 183024614 /nfs/dbraw/zinc/02/46/14/183024614.db2.gz JVIYSIPQURBLKB-UHFFFAOYSA-N 0 0 309.123 2.759 40 5 DFBBRN O=C(c1ccc([N+](=O)[O-])cc1)N1C[C@H](c2ccccc2)CC1=O ZINC000000264397 284668227 /nfs/dbraw/zinc/66/82/27/284668227.db2.gz AERCIWRBCUTEFD-CQSZACIVSA-N 0 0 310.309 2.751 40 5 DFBBRN Cc1ccccc1OCCNC(=O)Cc1ccccc1[N+](=O)[O-] ZINC000055954624 184001914 /nfs/dbraw/zinc/00/19/14/184001914.db2.gz LHVOEILULOUSNV-UHFFFAOYSA-N 0 0 314.341 2.641 40 5 DFBBRN O=[N+]([O-])c1cc(Cl)ccc1N1CCC(n2cncn2)CC1 ZINC000078987935 285089718 /nfs/dbraw/zinc/08/97/18/285089718.db2.gz CQAXXNDFXAMHCG-UHFFFAOYSA-N 0 0 307.741 2.681 40 5 DFBBRN CCCOc1ccccc1C=Cc1nc(O)c([N+](=O)[O-])c(O)n1 ZINC000408599950 257229220 /nfs/dbraw/zinc/22/92/20/257229220.db2.gz PKNOZPACUJKGSM-BQYQJAHWSA-N 0 0 317.301 2.755 40 5 DFBBRN CCOC(=O)COc1cc(C)c(Br)cc1[N+](=O)[O-] ZINC000670421358 544039535 /nfs/dbraw/zinc/03/95/35/544039535.db2.gz QETVKAGDNNYROU-UHFFFAOYSA-N 0 0 318.123 2.608 40 5 DFBBRN O=C(Oc1ccc2ccc(=O)oc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000000276421 425551046 /nfs/dbraw/zinc/55/10/46/425551046.db2.gz JDOJWCJXXCQESF-UHFFFAOYSA-N 0 0 311.249 2.920 40 5 DFBBRN Cc1ccc([C@@H](O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 ZINC000004290847 425619266 /nfs/dbraw/zinc/61/92/66/425619266.db2.gz OHKOSWXVSUSCPR-MRXNPFEDSA-N 0 0 301.298 2.756 40 5 DFBBRN Cc1nn(-c2ccc(C(=O)OC(C)C)cc2)c(C)c1[N+](=O)[O-] ZINC000005002344 425621134 /nfs/dbraw/zinc/62/11/34/425621134.db2.gz FTCACQCCPPCRFJ-UHFFFAOYSA-N 0 0 303.318 2.963 40 5 DFBBRN CCCCC(=O)Nc1ccc([N+](=O)[O-])cc1N1CCOCC1 ZINC000020611760 425792614 /nfs/dbraw/zinc/79/26/14/425792614.db2.gz QZFZNBPMINOFCV-UHFFFAOYSA-N 0 0 307.350 2.560 40 5 DFBBRN Cc1cccc(CNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000013671026 425758101 /nfs/dbraw/zinc/75/81/01/425758101.db2.gz HDCCVGOZCMTSSD-UHFFFAOYSA-N 0 0 320.370 2.690 40 5 DFBBRN COc1cccc(CCCNC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000013670221 425759041 /nfs/dbraw/zinc/75/90/41/425759041.db2.gz HWWRFDUIPUHNSE-UHFFFAOYSA-N 0 0 314.341 2.966 40 5 DFBBRN Cc1cc(NC(=O)Cc2ccccc2[N+](=O)[O-])ccc1[N+](=O)[O-] ZINC000075285874 426069199 /nfs/dbraw/zinc/06/91/99/426069199.db2.gz LWFSKPMGYWVXDJ-UHFFFAOYSA-N 0 0 315.285 2.993 40 5 DFBBRN O=[N+]([O-])C1C[C@H]1c1nc(-c2cc(Br)cs2)no1 ZINC000078774473 426186160 /nfs/dbraw/zinc/18/61/60/426186160.db2.gz LIPASYYTGKJUDX-RITPCOANSA-N 0 0 316.136 2.693 40 5 DFBBRN N[C@H](c1nc(-c2ccc([N+](=O)[O-])cc2)n[nH]1)c1ccc(F)cc1 ZINC000095533261 426374027 /nfs/dbraw/zinc/37/40/27/426374027.db2.gz MKCVYQSZFKNRBW-ZDUSSCGKSA-N 0 0 313.292 2.567 40 5 DFBBRN O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccccc1F ZINC000194906226 426496265 /nfs/dbraw/zinc/49/62/65/426496265.db2.gz SSCACPCLKWCGKW-UHFFFAOYSA-N 0 0 307.306 2.860 40 5 DFBBRN C[C@@H]1CCCC[C@@H]1NC(=O)CSc1ccc([N+](=O)[O-])cn1 ZINC000178753096 426687494 /nfs/dbraw/zinc/68/74/94/426687494.db2.gz BIZJJGYGOFEJIK-PWSUYJOCSA-N 0 0 309.391 2.777 40 5 DFBBRN C[C@H](Nc1ncc([N+](=O)[O-])s1)c1cn(-c2ccccc2)nn1 ZINC000192491143 427551809 /nfs/dbraw/zinc/55/18/09/427551809.db2.gz JCTRHHCLBVRPES-VIFPVBQESA-N 0 0 316.346 2.805 40 5 DFBBRN CC(=O)N[C@H]1CC2c3ccccc3C1([N+](=O)[O-])c1ccccc12 ZINC000005124851 278176659 /nfs/dbraw/zinc/17/66/59/278176659.db2.gz NFIAYESAWHZVDM-GMXGEUMGSA-N 0 0 308.337 2.561 40 5 DFBBRN Cc1cnn([C@@H]2CCCN(c3cc(N)ccc3[N+](=O)[O-])C2)c1 ZINC000193415635 293005455 /nfs/dbraw/zinc/00/54/55/293005455.db2.gz KSSNHYLCYSJNKP-CYBMUJFWSA-N 0 0 301.350 2.523 40 5 DFBBRN Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C42CC2)c([N+](=O)[O-])c1 ZINC000004155646 301624268 /nfs/dbraw/zinc/62/42/68/301624268.db2.gz JBXTZRPOFLDERS-HGSJOUDDSA-N 0 0 324.336 2.605 40 5 DFBBRN Cc1ccccc1N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001644321 302103309 /nfs/dbraw/zinc/10/33/09/302103309.db2.gz AUDKTWWKOVYGMN-UHFFFAOYSA-N 0 0 306.343 2.728 40 5 DFBBRN O=C(Nc1cc2cccnc2c2cccnc12)N1CCOCC1 ZINC000006045379 398353717 /nfs/dbraw/zinc/35/37/17/398353717.db2.gz BEERWCGMRXWXLW-UHFFFAOYSA-N 0 0 308.341 2.647 40 5 DFBBRN Cn1c(SC[C@H]2CCCO2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000001332934 180855172 /nfs/dbraw/zinc/85/51/72/180855172.db2.gz XRXJOZFMPRCLTD-GFCCVEGCSA-N 0 0 320.374 2.661 40 5 DFBBRN O=[N+]([O-])c1cc2c(cc1[C@@H](O)Cc1ccccc1)OCCO2 ZINC000004290841 181093799 /nfs/dbraw/zinc/09/37/99/181093799.db2.gz IJUXSMYKDXTXRP-AWEZNQCLSA-N 0 0 301.298 2.642 40 5 DFBBRN CCc1cnc(CCNC(=O)c2cc(F)ccc2[N+](=O)[O-])s1 ZINC000081204602 192236455 /nfs/dbraw/zinc/23/64/55/192236455.db2.gz MBCOAPWJTDNRJN-UHFFFAOYSA-N 0 0 323.349 2.725 40 5 DFBBRN Cc1ccc(C(=O)O[C@H](C)c2ccc(C)c([N+](=O)[O-])c2)c(=O)[nH]1 ZINC000079057056 399012686 /nfs/dbraw/zinc/01/26/86/399012686.db2.gz LJHJQTRXMLFYGS-LLVKDONJSA-N 0 0 316.313 2.818 40 5 DFBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(F)cc1 ZINC000019159809 182106216 /nfs/dbraw/zinc/10/62/16/182106216.db2.gz UWRZQQNKWROQPP-UHFFFAOYSA-N 0 0 320.276 2.760 40 5 DFBBRN O=c1oc(-c2ccc([N+](=O)[O-])cc2)nc(O)c1Cc1ccccc1 ZINC000019596962 182133366 /nfs/dbraw/zinc/13/33/66/182133366.db2.gz OSCYYJYBPNRPPV-UHFFFAOYSA-N 0 0 324.292 2.906 40 5 DFBBRN CN(Cc1ccccc1F)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000023370578 182358726 /nfs/dbraw/zinc/35/87/26/182358726.db2.gz NYKQQJMXEBRWGR-UHFFFAOYSA-N 0 0 324.333 2.555 40 5 DFBBRN CCOC(=O)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1OC ZINC000045957539 183540089 /nfs/dbraw/zinc/54/00/89/183540089.db2.gz LRPSHIDYZXSEET-UHFFFAOYSA-N 0 0 308.334 2.770 40 5 DFBBRN COc1ccc(NC(=O)c2cccnc2Cl)cc1[N+](=O)[O-] ZINC000014258207 256526059 /nfs/dbraw/zinc/52/60/59/256526059.db2.gz PBPILCACOYNGIF-UHFFFAOYSA-N 0 0 307.693 2.904 40 5 DFBBRN O=[N+]([O-])c1cccc(-c2n[nH]cc2I)c1 ZINC000082565101 257121615 /nfs/dbraw/zinc/12/16/15/257121615.db2.gz WZLLHCUKWVJWQE-UHFFFAOYSA-N 0 0 315.070 2.590 40 5 DFBBRN COCCNC(=S)Nc1cc2ncccc2c2cccnc12 ZINC000408974310 257224716 /nfs/dbraw/zinc/22/47/16/257224716.db2.gz DZEMTVGHTVOTHN-UHFFFAOYSA-N 0 0 312.398 2.716 40 5 DFBBRN O=Cc1cc([N+](=O)[O-])ccc1Sc1ccc([N+](=O)[O-])cn1 ZINC000408605211 257229333 /nfs/dbraw/zinc/22/93/33/257229333.db2.gz LAGLVGZDOJTSLN-UHFFFAOYSA-N 0 0 305.271 2.862 40 5 DFBBRN Cn1c(SC[C@@H]2CCCO2)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000001332924 425578744 /nfs/dbraw/zinc/57/87/44/425578744.db2.gz VUWVECNQWVZJCZ-LBPRGKRZSA-N 0 0 320.374 2.661 40 5 DFBBRN CNc1cc(N2CCN(C(C)C)CC2)c(Cl)cc1[N+](=O)[O-] ZINC000045221409 425860320 /nfs/dbraw/zinc/86/03/20/425860320.db2.gz VSFXBBZSWKFTDI-UHFFFAOYSA-N 0 0 312.801 2.820 40 5 DFBBRN CCOC(=O)c1ccc(Sc2n[nH]c(CC)n2)c([N+](=O)[O-])c1 ZINC000070462361 425972742 /nfs/dbraw/zinc/97/27/42/425972742.db2.gz DJMNUSBMIZVOJL-UHFFFAOYSA-N 0 0 322.346 2.603 40 5 DFBBRN O=C(NCCOCc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000177051990 426438625 /nfs/dbraw/zinc/43/86/25/426438625.db2.gz SJXCTWRPHJDBEV-UHFFFAOYSA-N 0 0 300.314 2.541 40 5 DFBBRN C[C@@H](Nc1ncc([N+](=O)[O-])s1)c1cn(-c2ccccc2)nn1 ZINC000192491156 427550126 /nfs/dbraw/zinc/55/01/26/427550126.db2.gz JCTRHHCLBVRPES-SECBINFHSA-N 0 0 316.346 2.805 40 5 DFBBRN O=[N+]([O-])c1ccc(-c2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[nH]2)o1 ZINC000100527351 275034716 /nfs/dbraw/zinc/03/47/16/275034716.db2.gz VDRKJNXOAFKOLK-UHFFFAOYSA-N 0 0 319.189 2.548 40 5 DFBBRN COC(=O)c1cnn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000012398224 277169943 /nfs/dbraw/zinc/16/99/43/277169943.db2.gz LKKYWTWZRGEHPZ-UHFFFAOYSA-N 0 0 315.207 2.586 40 5 DFBBRN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1cc([N+](=O)[O-])ccc1Cl ZINC000004156094 280320169 /nfs/dbraw/zinc/32/01/69/280320169.db2.gz GLNDITBXXHRKJS-OZVVPTBGSA-N 0 0 318.716 2.560 40 5 DFBBRN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000004121658 304706825 /nfs/dbraw/zinc/70/68/25/304706825.db2.gz KAHSFYVVEJYGAL-OZVVPTBGSA-N 0 0 318.716 2.560 40 5 DFBBRN Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C42CC2)c([N+](=O)[O-])c1 ZINC000004155648 301624356 /nfs/dbraw/zinc/62/43/56/301624356.db2.gz JBXTZRPOFLDERS-JLUCKKNBSA-N 0 0 324.336 2.605 40 5 DFBBRN CC1(C)CC(=O)C2=C(c3ccc(Cl)c([N+](=O)[O-])c3)NN[C@@H]2C1 ZINC000228926786 563795943 /nfs/dbraw/zinc/79/59/43/563795943.db2.gz BRPTUNKFJBLLSU-ZWNOBZJWSA-N 0 0 321.764 2.929 40 5 DFBBRN O=C(Nc1ccc2cc([N+](=O)[O-])ccc2n1)c1ccncc1F ZINC000084425363 398399487 /nfs/dbraw/zinc/39/94/87/398399487.db2.gz KADHOHHDBWMNMJ-UHFFFAOYSA-N 0 0 312.260 2.929 40 5 DFBBRN CNc1snc(C)c1C(=O)N[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000084026767 192396582 /nfs/dbraw/zinc/39/65/82/192396582.db2.gz BFRLHNPJWNVDPT-QMMMGPOBSA-N 0 0 320.374 2.892 40 5 DFBBRN COCC[C@H](C)NC(=O)NC(C)(C)c1ccc([N+](=O)[O-])cc1 ZINC000080108155 192001970 /nfs/dbraw/zinc/00/19/70/192001970.db2.gz SIDGHQOPSFMSIG-NSHDSACASA-N 0 0 309.366 2.554 40 5 DFBBRN O=[N+]([O-])c1ccc2ncnc(NCCc3cscn3)c2c1 ZINC000081590036 192299476 /nfs/dbraw/zinc/29/94/76/192299476.db2.gz OFNRFSNSDRGPQG-UHFFFAOYSA-N 0 0 301.331 2.649 40 5 DFBBRN COc1cc([N+](=O)[O-])ccc1NC(=O)COc1ccccc1 ZINC000005915857 181295682 /nfs/dbraw/zinc/29/56/82/181295682.db2.gz ZGJRCKCLISGNTI-UHFFFAOYSA-N 0 0 302.286 2.621 40 5 DFBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cccnc1Cl ZINC000006246342 181322477 /nfs/dbraw/zinc/32/24/77/181322477.db2.gz SKWNQISQQLBRDV-UHFFFAOYSA-N 0 0 307.693 2.904 40 5 DFBBRN COc1cc(N)c(OCCOc2ccccc2)cc1[N+](=O)[O-] ZINC000079110481 399017453 /nfs/dbraw/zinc/01/74/53/399017453.db2.gz BHYJGQGIIIZSPA-UHFFFAOYSA-N 0 0 304.302 2.643 40 5 DFBBRN Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-] ZINC000091365839 193046498 /nfs/dbraw/zinc/04/64/98/193046498.db2.gz DJXLXFWWETVERO-UHFFFAOYSA-N 0 0 321.377 2.960 40 5 DFBBRN Cc1ccc([N+](=O)[O-])cc1N(C)S(=O)(=O)c1ccc(F)cc1 ZINC000224918346 201681370 /nfs/dbraw/zinc/68/13/70/201681370.db2.gz ZLUSJIHRMHXUGL-UHFFFAOYSA-N 0 0 324.333 2.867 40 5 DFBBRN O=[N+]([O-])c1ccccc1-c1nnc2nc(-c3ccccc3)cnn21 ZINC000261366443 203071188 /nfs/dbraw/zinc/07/11/88/203071188.db2.gz ZUINYJQLNWAVEV-UHFFFAOYSA-N 0 0 318.296 2.762 40 5 DFBBRN CN(Cc1c(Cl)nc2sccn12)c1ccc([N+](=O)[O-])cn1 ZINC000080548055 399157865 /nfs/dbraw/zinc/15/78/65/399157865.db2.gz QYLGLGZMFTXBEE-UHFFFAOYSA-N 0 0 323.765 2.989 40 5 DFBBRN CCC(=O)NC(=S)Nc1cc(Cl)c([N+](=O)[O-])cc1C ZINC000009140816 181603486 /nfs/dbraw/zinc/60/34/86/181603486.db2.gz KZDDJMGEGMVWAH-UHFFFAOYSA-N 0 0 301.755 2.780 40 5 DFBBRN Cc1cc([N+](=O)[O-])nn1Cc1ccn(-c2ccc(F)cc2F)n1 ZINC000193874978 399177923 /nfs/dbraw/zinc/17/79/23/399177923.db2.gz CCCWIZJRNMUGBX-UHFFFAOYSA-N 0 0 319.271 2.612 40 5 DFBBRN Cc1cc([N+](=O)[O-])nn1CCC(=O)Nc1ccc(C)c(F)c1 ZINC000195562223 399186504 /nfs/dbraw/zinc/18/65/04/399186504.db2.gz OEFNCLFNBSYALY-UHFFFAOYSA-N 0 0 306.297 2.576 40 5 DFBBRN CC1(C)CCCN(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)C1 ZINC000020485257 182223070 /nfs/dbraw/zinc/22/30/70/182223070.db2.gz KRZAYZUEECGJHZ-UHFFFAOYSA-N 0 0 312.391 2.547 40 5 DFBBRN Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000022479881 182323575 /nfs/dbraw/zinc/32/35/75/182323575.db2.gz OVNWVKDETUTDBT-UHFFFAOYSA-N 0 0 318.304 2.851 40 5 DFBBRN COc1cccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000039745366 183021496 /nfs/dbraw/zinc/02/14/96/183021496.db2.gz NUMACNDESROOHD-UHFFFAOYSA-N 0 0 302.286 2.621 40 5 DFBBRN O=[N+]([O-])c1c(Br)ccnc1NCc1cccnc1 ZINC000039956611 183024626 /nfs/dbraw/zinc/02/46/26/183024626.db2.gz YVOXPOITNMKLLE-UHFFFAOYSA-N 0 0 309.123 2.759 40 5 DFBBRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1cccc(F)c1 ZINC000043785684 183385686 /nfs/dbraw/zinc/38/56/86/183385686.db2.gz CZUPEIUZZLGXAN-UHFFFAOYSA-N 0 0 324.333 2.521 40 5 DFBBRN COCCNC(=S)Nc1cc2cccnc2c2ncccc12 ZINC000408975103 257224545 /nfs/dbraw/zinc/22/45/45/257224545.db2.gz HNAUXMWDFUBSFQ-UHFFFAOYSA-N 0 0 312.398 2.716 40 5 DFBBRN O=C(Nc1cc2ccncc2c2ncccc12)N1CCOCC1 ZINC000408976080 257224826 /nfs/dbraw/zinc/22/48/26/257224826.db2.gz 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C[C@@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000030758837 182597495 /nfs/dbraw/zinc/59/74/95/182597495.db2.gz TYCOPGATAGSQSZ-SNVBAGLBSA-N 0 0 324.333 2.773 40 5 DFBBRN O=[N+]([O-])c1cc(Br)cnc1NCCc1ccncc1 ZINC000039956625 183024287 /nfs/dbraw/zinc/02/42/87/183024287.db2.gz NCOUXZSHKBIIED-UHFFFAOYSA-N 0 0 323.150 2.802 40 5 DFBBRN CC(C)(C)OC(=O)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1 ZINC000040434934 183066970 /nfs/dbraw/zinc/06/69/70/183066970.db2.gz UISHFIHXKWMDIY-UHFFFAOYSA-N 0 0 322.365 2.801 40 5 DFBBRN CSc1nnc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)s1 ZINC000040970514 183152845 /nfs/dbraw/zinc/15/28/45/183152845.db2.gz RXSRLIICRYTTPZ-AATRIKPKSA-N 0 0 322.371 2.820 40 5 DFBBRN Cc1cc(F)ccc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000043767372 183384851 /nfs/dbraw/zinc/38/48/51/183384851.db2.gz KCQMDLDXLXBWLA-UHFFFAOYSA-N 0 0 310.306 2.843 40 5 DFBBRN O=[N+]([O-])c1ccc2nc3c(nc2c1)O[C@@H](c1ccccn1)C3O ZINC000104240090 285143564 /nfs/dbraw/zinc/14/35/64/285143564.db2.gz 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ZINC000016091284 182032964 /nfs/dbraw/zinc/03/29/64/182032964.db2.gz GZVCVJIIHYNKNV-GFCCVEGCSA-N 0 0 320.370 2.677 40 5 DFBBRN Cn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccccc1 ZINC000022474504 182323062 /nfs/dbraw/zinc/32/30/62/182323062.db2.gz ZAWFTDMOVPBXLA-UHFFFAOYSA-N 0 0 313.342 2.937 40 5 DFBBRN O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000004121659 296438046 /nfs/dbraw/zinc/43/80/46/296438046.db2.gz KAHSFYVVEJYGAL-XXHBBNRNSA-N 0 0 318.716 2.560 40 5 DFBBRN N#CN(Cc1nnsc1Cl)c1ccc(F)c([N+](=O)[O-])c1 ZINC000083093600 542500327 /nfs/dbraw/zinc/50/03/27/542500327.db2.gz MKFPWDHSYKVBDC-UHFFFAOYSA-N 0 0 313.701 2.726 40 5 DFBBRN CC(C)(C)OC(=O)N1CC[C@@]2(c3ccc([N+](=O)[O-])cc3)O[C@H]2C1 ZINC000242522247 257120103 /nfs/dbraw/zinc/12/01/03/257120103.db2.gz INXVAUGPWTYTKB-BBRMVZONSA-N 0 0 320.345 2.830 40 5 DFBBRN COc1ccc(-c2nc3sccn3c2C=O)cc1[N+](=O)[O-] ZINC000036138730 257130029 /nfs/dbraw/zinc/13/00/29/257130029.db2.gz QZMADOIFOOUKKL-UHFFFAOYSA-N 0 0 303.299 2.792 40 5 DFBBRN CCCCNC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)nc1 ZINC000408527824 257230188 /nfs/dbraw/zinc/23/01/88/257230188.db2.gz CRGQQFICWNDGPY-UHFFFAOYSA-N 0 0 300.318 2.582 40 5 DFBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)Cn1cnc2ccccc21 ZINC000000411822 425559187 /nfs/dbraw/zinc/55/91/87/425559187.db2.gz HXZSQSKIEDSENV-UHFFFAOYSA-N 0 0 310.313 2.892 40 5 DFBBRN Cc1ccccc1S(=O)(=O)NSc1ccccc1[N+](=O)[O-] ZINC000001710878 425584498 /nfs/dbraw/zinc/58/44/98/425584498.db2.gz SFFJCFGPVSQPAB-UHFFFAOYSA-N 0 0 324.383 2.889 40 5 DFBBRN Cc1nn(CCC(=O)N2[C@@H](C)CCC[C@@H]2C)c(C)c1[N+](=O)[O-] ZINC000002779222 425601515 /nfs/dbraw/zinc/60/15/15/425601515.db2.gz XWZGHWMGJXTJPR-QWRGUYRKSA-N 0 0 308.382 2.588 40 5 DFBBRN COc1c([N+](=O)[O-])cc(NC(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000020528631 425791772 /nfs/dbraw/zinc/79/17/72/425791772.db2.gz VHKPQRHAMGBKPJ-UHFFFAOYSA-N 0 0 317.257 2.764 40 5 DFBBRN Cn1c(CSc2nc(-c3ccccc3)no2)ncc1[N+](=O)[O-] ZINC000013207558 425750192 /nfs/dbraw/zinc/75/01/92/425750192.db2.gz JDRPULZAJSMGBY-UHFFFAOYSA-N 0 0 317.330 2.671 40 5 DFBBRN COC(=O)c1cc([N+](=O)[O-])c(N2CCC(C)CC2)cc1OC ZINC000045957564 425863336 /nfs/dbraw/zinc/86/33/36/425863336.db2.gz FOBVZGJWFZMDHX-UHFFFAOYSA-N 0 0 308.334 2.626 40 5 DFBBRN O=C(C[C@@H]1CCCO1)Nc1ccc2cc([N+](=O)[O-])ccc2n1 ZINC000084425352 426237627 /nfs/dbraw/zinc/23/76/27/426237627.db2.gz GFILZGIUARPELM-LBPRGKRZSA-N 0 0 301.302 2.651 40 5 DFBBRN CCN(C1CC1)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C ZINC000084761135 426244388 /nfs/dbraw/zinc/24/43/88/426244388.db2.gz WKQSNXOQMPPYMK-UHFFFAOYSA-N 0 0 318.782 2.730 40 5 DFBBRN CS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1C[C@@H]2CCCC[C@H]2C1 ZINC000195576751 426541000 /nfs/dbraw/zinc/54/10/00/426541000.db2.gz IUPDFKSMGCABIG-RYUDHWBXSA-N 0 0 324.402 2.625 40 5 DFBBRN O=[N+]([O-])c1ccc(NC(=S)NCCCc2ccccc2)nc1 ZINC000223960536 426591936 /nfs/dbraw/zinc/59/19/36/426591936.db2.gz UMEYVPLZAAJAMK-UHFFFAOYSA-N 0 0 316.386 2.909 40 5 DFBBRN Cc1nc(N2CCCCC2)nc(N2CCCCC2)c1[N+](=O)[O-] ZINC000004705780 281923940 /nfs/dbraw/zinc/92/39/40/281923940.db2.gz QZCRGPBGOAUZBK-UHFFFAOYSA-N 0 0 305.382 2.674 40 5 DFBBRN COc1cc(C(=O)NCc2cncc(C)c2)cc([N+](=O)[O-])c1C ZINC000195579898 323284911 /nfs/dbraw/zinc/28/49/11/323284911.db2.gz ZZMAGZZGQKVUIT-UHFFFAOYSA-N 0 0 315.329 2.545 40 5 DFBBRN O=C(O[C@H]1C[C@@H]2CCC[C@@H]21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000001767610 331467646 /nfs/dbraw/zinc/46/76/46/331467646.db2.gz OPZSYSWUWGXACD-HJIKLVIJSA-N 0 0 306.274 2.848 40 5 DFBBRN