smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(COc2ccccc2Br)cc1 ZINC000000656325 193880352 /nfs/dbraw/zinc/88/03/52/193880352.db2.gz UCRHGYFWPKBCKM-UHFFFAOYSA-N 0 0 457.280 5.197 50 5 JKBARN COC(=O)c1c(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])scc1-c1ccc(OC)c(OC)c1 ZINC000000675847 193891615 /nfs/dbraw/zinc/89/16/15/193891615.db2.gz QTHIGXYFXAZGQC-UHFFFAOYSA-N 0 0 476.894 5.033 50 5 JKBARN O=C(Cn1cnc([N+](=O)[O-])c1)Nc1cc(Oc2cccnc2)cc(Sc2ccc(Cl)cc2)c1 ZINC000000676901 193892569 /nfs/dbraw/zinc/89/25/69/193892569.db2.gz LVBALDIJEMVDTD-UHFFFAOYSA-N 0 0 481.921 5.422 50 5 JKBARN COC(=O)CN1[C@H](c2ccc([N+](=O)[O-])cc2)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000000710147 193902378 /nfs/dbraw/zinc/90/23/78/193902378.db2.gz SRHQYJVMKSILMY-XZOQPEGZSA-N 0 0 482.334 5.046 50 5 JKBARN COC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000000685825 193896200 /nfs/dbraw/zinc/89/62/00/193896200.db2.gz YZIXZPZIFBOQSW-UHFFFAOYSA-N 0 0 454.504 5.251 50 5 JKBARN O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)Nc1ccccc1Cl ZINC000000786371 193913297 /nfs/dbraw/zinc/91/32/97/193913297.db2.gz SKAMZJWERFVIOU-UHFFFAOYSA-N 0 0 465.922 5.227 50 5 JKBARN CC(C)C(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@H]1C ZINC000000830046 193920466 /nfs/dbraw/zinc/92/04/66/193920466.db2.gz JOELXHPRDWUPDY-KBMIEXCESA-N 0 0 457.530 5.764 50 5 JKBARN O=C(Nc1cccc(Cl)c1Cl)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 ZINC000000845312 193925461 /nfs/dbraw/zinc/92/54/61/193925461.db2.gz SMEPZRSPBOGULP-UHFFFAOYSA-N 0 0 496.232 5.882 50 5 JKBARN COc1cc(C(=O)Nc2ccccc2Sc2ccc(Cl)cc2[N+](=O)[O-])cc(OC)c1OC ZINC000001025154 194004918 /nfs/dbraw/zinc/00/49/18/194004918.db2.gz OMJHFNOJZOYPGT-UHFFFAOYSA-N 0 0 474.922 5.678 50 5 JKBARN COC(=O)c1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])c(Oc2ccc(Cl)cc2C(=O)OC)n1 ZINC000001046448 194008663 /nfs/dbraw/zinc/00/86/63/194008663.db2.gz FGYSXWKJHGKMKJ-UHFFFAOYSA-N 0 0 493.255 5.454 50 5 JKBARN CCOc1ccc(Oc2cc(Oc3ccc(NC(=O)C(F)(F)F)cc3)cc([N+](=O)[O-])c2)cc1 ZINC000001001057 194000977 /nfs/dbraw/zinc/00/09/77/194000977.db2.gz LQWVXMNBHXDYHE-UHFFFAOYSA-N 0 0 462.380 6.079 50 5 JKBARN COc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000001050801 194010185 /nfs/dbraw/zinc/01/01/85/194010185.db2.gz PGUJQZHUGCDEHJ-OAQYLSRUSA-N 0 0 462.845 5.113 50 5 JKBARN COc1cc(NC(=O)c2nn3c(nc(-c4cccs4)cc3C(F)(F)F)c2Cl)cc([N+](=O)[O-])c1 ZINC000001013690 194003342 /nfs/dbraw/zinc/00/33/42/194003342.db2.gz PTSILQSMGLZYBC-UHFFFAOYSA-N 0 0 497.842 5.299 50 5 JKBARN O=C(NCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)c1ccc(Cl)cc1 ZINC000001075280 194017919 /nfs/dbraw/zinc/01/79/19/194017919.db2.gz WSANECYROGOIHG-UHFFFAOYSA-N 0 0 479.949 5.051 50 5 JKBARN O=[N+]([O-])c1cc2c(c(C3OCCO3)nn2-c2ccccc2)c(SCc2ccc(Cl)cc2)c1 ZINC000001070675 194015896 /nfs/dbraw/zinc/01/58/96/194015896.db2.gz VWTXKMMHCIMRHB-UHFFFAOYSA-N 0 0 467.934 5.925 50 5 JKBARN COC(=O)c1c2ccc3c4ccccc4ccc3n2c(C(=O)c2ccc(OC)cc2)c1C(=O)OC ZINC000001096664 194023351 /nfs/dbraw/zinc/02/33/51/194023351.db2.gz KEHWJQVTZREBOE-UHFFFAOYSA-N 0 0 467.477 5.059 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2ccccc2)=C(C)N1 ZINC000001108120 194026184 /nfs/dbraw/zinc/02/61/84/194026184.db2.gz CJWAZFJYGNNKTQ-UHFFFAOYSA-N 0 0 468.513 5.107 50 5 JKBARN COc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(C)=O)cc1[N+](=O)[O-] ZINC000001108796 194026731 /nfs/dbraw/zinc/02/67/31/194026731.db2.gz GOFOVQLGGBJEJB-UHFFFAOYSA-N 0 0 456.502 5.005 50 5 JKBARN O=C(c1ccco1)N(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)Cc1ccccc1 ZINC000001109712 194026880 /nfs/dbraw/zinc/02/68/80/194026880.db2.gz JCWUXVKPBPEFDY-UHFFFAOYSA-N 0 0 478.508 5.883 50 5 JKBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 ZINC000001112064 194027988 /nfs/dbraw/zinc/02/79/88/194027988.db2.gz ZLWNCEKBHXBGSM-UHFFFAOYSA-N 0 0 459.792 5.352 50 5 JKBARN COc1ccc(NC(=O)c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)sc3c2CCCC3)cc1 ZINC000001081024 194020529 /nfs/dbraw/zinc/02/05/29/194020529.db2.gz WKGLXCFTAPYHRZ-UHFFFAOYSA-N 0 0 451.504 5.048 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001085267 194021091 /nfs/dbraw/zinc/02/10/91/194021091.db2.gz BDBRSAUETJZKQH-UHFFFAOYSA-N 0 0 459.845 6.569 50 5 JKBARN O=C(CCSc1c(Cl)cccc1[N+](=O)[O-])Nc1ccc(Br)c2cccnc12 ZINC000001116151 194029998 /nfs/dbraw/zinc/02/99/98/194029998.db2.gz LOILPWLTQQMNMS-UHFFFAOYSA-N 0 0 466.744 5.680 50 5 JKBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1CCc1ccccc1 ZINC000001118889 194032251 /nfs/dbraw/zinc/03/22/51/194032251.db2.gz WWYYDFPDGCYQEV-JOCHJYFZSA-N 0 0 460.873 5.143 50 5 JKBARN O=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001121638 194034035 /nfs/dbraw/zinc/03/40/35/194034035.db2.gz GIUVRWFYNOIRLR-UHFFFAOYSA-N 0 0 473.432 6.173 50 5 JKBARN COc1ccc(CN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001123453 194034983 /nfs/dbraw/zinc/03/49/83/194034983.db2.gz XOSFYDGOXQXYLZ-XMMPIXPASA-N 0 0 470.481 5.072 50 5 JKBARN O=C(CSc1nnc(COc2cccc3cccnc32)n1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000001124624 194035432 /nfs/dbraw/zinc/03/54/32/194035432.db2.gz GPKRJUOEOOIBBU-UHFFFAOYSA-N 0 0 497.536 5.278 50 5 JKBARN O=C(CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)Nc1cccc(Cl)c1 ZINC000001125423 194035959 /nfs/dbraw/zinc/03/59/59/194035959.db2.gz HUENIWGFWKIQQZ-UHFFFAOYSA-N 0 0 479.949 5.151 50 5 JKBARN Cc1cc(C)c(OCC(=O)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)c([N+](=O)[O-])c1 ZINC000001146029 194047717 /nfs/dbraw/zinc/04/77/17/194047717.db2.gz UTSQXONSDXEQLB-UHFFFAOYSA-N 0 0 459.502 6.161 50 5 JKBARN O=c1cc(-c2cccc([N+](=O)[O-])c2)c2ccc(OCc3cc4c(cc3Cl)OCO4)cc2o1 ZINC000001132479 194040248 /nfs/dbraw/zinc/04/02/48/194040248.db2.gz DROIRTIBUSQTCI-UHFFFAOYSA-N 0 0 451.818 5.329 50 5 JKBARN CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)cc1[N+](=O)[O-] ZINC000001140746 194044641 /nfs/dbraw/zinc/04/46/41/194044641.db2.gz DQHGIHKZWVSVOH-UHFFFAOYSA-N 0 0 469.881 5.160 50 5 JKBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000001142630 194045610 /nfs/dbraw/zinc/04/56/10/194045610.db2.gz GRWPAZBUVFIZJP-UHFFFAOYSA-N 0 0 487.537 5.243 50 5 JKBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1nc(-c2ccc(Br)cc2)cs1 ZINC000001156588 194052931 /nfs/dbraw/zinc/05/29/31/194052931.db2.gz LHLUQXJPBZSBOU-KRXBUXKQSA-N 0 0 464.728 5.786 50 5 JKBARN Cc1ccc(CNC(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)NC(=O)c2ccccc2)cc1 ZINC000001157815 194053502 /nfs/dbraw/zinc/05/35/02/194053502.db2.gz HQRRUNVEOSXHBE-UQQQWYQISA-N 0 0 481.508 5.251 50 5 JKBARN COc1ccc(NC(=O)c2ccc(Oc3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c(OC)c2)cc1 ZINC000001158108 194053528 /nfs/dbraw/zinc/05/35/28/194053528.db2.gz DHGGVUKSDVPARK-UHFFFAOYSA-N 0 0 462.380 5.675 50 5 JKBARN O=C(COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc21)c1ccc([N+](=O)[O-])cc1 ZINC000001162609 194055705 /nfs/dbraw/zinc/05/57/05/194055705.db2.gz YTMBWWTUDLEGNY-UHFFFAOYSA-N 0 0 491.297 5.612 50 5 JKBARN COc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)sc2-c2ccc(OC)cc2)cc1 ZINC000001198592 194068083 /nfs/dbraw/zinc/06/80/83/194068083.db2.gz NWEWMWCKOZUAJF-UHFFFAOYSA-N 0 0 461.499 5.655 50 5 JKBARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)o1 ZINC000001208297 194070691 /nfs/dbraw/zinc/07/06/91/194070691.db2.gz MBBPKQYJSGKFAH-UHFFFAOYSA-N 0 0 455.426 5.929 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc(I)cc2Cl)o1 ZINC000001204320 194069558 /nfs/dbraw/zinc/06/95/58/194069558.db2.gz BJBZBGSOEUEUMI-UHFFFAOYSA-N 0 0 498.660 5.374 50 5 JKBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(-c2ccccc2)cc1 ZINC000001204698 194069738 /nfs/dbraw/zinc/06/97/38/194069738.db2.gz IWYREOHVYOUISD-UHFFFAOYSA-N 0 0 487.537 5.096 50 5 JKBARN O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccccc1[N+](=O)[O-] ZINC000001171182 194060191 /nfs/dbraw/zinc/06/01/91/194060191.db2.gz WXSSCBJVPIPGCC-UHFFFAOYSA-N 0 0 452.879 5.183 50 5 JKBARN COc1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000001187510 194065035 /nfs/dbraw/zinc/06/50/35/194065035.db2.gz LQBGIBXNJWATIR-UHFFFAOYSA-N 0 0 460.273 5.415 50 5 JKBARN O=C(N[C@@H](NC(=S)Nc1cccc2ccccc21)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000001232144 194077054 /nfs/dbraw/zinc/07/70/54/194077054.db2.gz IQVUTBMGOYXRPH-SFHVURJKSA-N 0 0 497.791 5.161 50 5 JKBARN CC(C)c1nc2sc3c4nnc(SCC(=O)Nc5ccccc5)n4cnc3c2c2c1CCCC2 ZINC000001247494 194079655 /nfs/dbraw/zinc/07/96/55/194079655.db2.gz PDYRQHSRJJJRPP-UHFFFAOYSA-N 0 0 488.642 5.620 50 5 JKBARN O=C(Nc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1)c1ccc([N+](=O)[O-])o1 ZINC000001216720 194073054 /nfs/dbraw/zinc/07/30/54/194073054.db2.gz QUZSERRBYQPWSA-UHFFFAOYSA-N 0 0 468.425 5.501 50 5 JKBARN Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000001219193 194073743 /nfs/dbraw/zinc/07/37/43/194073743.db2.gz JOOLEXXKKMMMIG-UHFFFAOYSA-N 0 0 486.713 5.305 50 5 JKBARN CC(C)c1nc2sc3c(ncn4c(SCC(=O)c5ccccc5)nnc34)c2c2c1CCCC2 ZINC000001297908 194082000 /nfs/dbraw/zinc/08/20/00/194082000.db2.gz VKUVVZTUUVUOIC-UHFFFAOYSA-N 0 0 473.627 5.864 50 5 JKBARN COc1cc(NC(=O)c2sccc2Oc2ccc([N+](=O)[O-])cc2F)c(Cl)cc1Cl ZINC000001397969 194114835 /nfs/dbraw/zinc/11/48/35/194114835.db2.gz ZMFKJZRARDDJNT-UHFFFAOYSA-N 0 0 457.266 6.155 50 5 JKBARN Cc1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cc5c(cc4Cl)OCO5)C3=O)o2)c([N+](=O)[O-])c1 ZINC000001411641 194116776 /nfs/dbraw/zinc/11/67/76/194116776.db2.gz VJBFQPMSFKOLJR-ODCIPOBUSA-N 0 0 498.900 5.782 50 5 JKBARN Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3Cl)oc2c1 ZINC000001413866 194116912 /nfs/dbraw/zinc/11/69/12/194116912.db2.gz YIJFXLDROKMDFQ-UHFFFAOYSA-N 0 0 466.906 5.492 50 5 JKBARN Cc1cc2nc(-c3ccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3)oc2cc1C ZINC000001414895 194117174 /nfs/dbraw/zinc/11/71/74/194117174.db2.gz YQKSJDZKFFMMAC-UHFFFAOYSA-N 0 0 453.454 6.532 50 5 JKBARN Cc1ccc(S(=O)(=O)N2CC3=Cc4c(ccc5ccccc54)Oc4cc([N+](=O)[O-])cc2c43)cc1 ZINC000001420931 194117717 /nfs/dbraw/zinc/11/77/17/194117717.db2.gz ICNKVJCRIMHHFF-UHFFFAOYSA-N 0 0 470.506 5.912 50 5 JKBARN COCc1cc(C)nc2sc3c(c21)N[C@@H](c1ccccc1[N+](=O)[O-])n1c2ccccc2nc1-3 ZINC000001421455 194117978 /nfs/dbraw/zinc/11/79/78/194117978.db2.gz CYSAUFBWVVCJBB-JOCHJYFZSA-N 0 0 457.515 5.648 50 5 JKBARN Cc1cc(C(=O)Nc2c(Br)cc(Br)cc2Br)ccc1[N+](=O)[O-] ZINC000001497134 194125998 /nfs/dbraw/zinc/12/59/98/194125998.db2.gz ZTJYPEDAVJSMHA-UHFFFAOYSA-N 0 0 492.949 5.443 50 5 JKBARN COc1ccccc1-c1c(=O)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3C)cc2oc1C(F)(F)F ZINC000001777197 194138338 /nfs/dbraw/zinc/13/83/38/194138338.db2.gz FQAQCVPUCHUOCI-UHFFFAOYSA-N 0 0 499.397 5.923 50 5 JKBARN O=C(COc1ccc(-c2ccccc2)cc1Br)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000001777514 194138394 /nfs/dbraw/zinc/13/83/94/194138394.db2.gz MKLRZXILIJIBLN-UHFFFAOYSA-N 0 0 484.331 5.652 50 5 JKBARN CCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(Cl)cc2)cc1 ZINC000001790868 194140920 /nfs/dbraw/zinc/14/09/20/194140920.db2.gz KKXOLDNKUUXADB-UHFFFAOYSA-N 0 0 466.950 6.187 50 5 JKBARN CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001764214 194135055 /nfs/dbraw/zinc/13/50/55/194135055.db2.gz RFULOEMKJGHASG-AREMUKBSSA-N 0 0 459.571 5.604 50 5 JKBARN CCOC(=O)c1cnc2c3ccccc3ccc2c1Nc1ccc(I)cc1 ZINC000001768293 194135638 /nfs/dbraw/zinc/13/56/38/194135638.db2.gz QUWLCYZFCMWQEU-UHFFFAOYSA-N 0 0 468.294 5.913 50 5 JKBARN Cc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000001845897 194149709 /nfs/dbraw/zinc/14/97/09/194149709.db2.gz KATHIVWZPYYPRW-UHFFFAOYSA-N 0 0 458.587 6.741 50 5 JKBARN O=c1c(Oc2ccc(Br)cc2)coc2cc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12 ZINC000001799827 194142417 /nfs/dbraw/zinc/14/24/17/194142417.db2.gz KIBIONKMXUNSFH-UHFFFAOYSA-N 0 0 499.229 5.957 50 5 JKBARN Cc1ccc(Sc2nn3c(=O)c4c(-c5ccccc5)csc4nc3c3ccccc23)cc1 ZINC000001801672 194142816 /nfs/dbraw/zinc/14/28/16/194142816.db2.gz VQFNVZURGAZMMO-UHFFFAOYSA-N 0 0 451.576 6.584 50 5 JKBARN O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccccc4)[C@@H](c4ccccc4)N23)c1 ZINC000001807073 194143891 /nfs/dbraw/zinc/14/38/91/194143891.db2.gz BCDNAOCWEMINJR-NYHPBOSBSA-N 0 0 477.589 7.575 50 5 JKBARN CCCCCCc1cc2cc(-c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c(=O)oc2cc1O ZINC000001812515 194144980 /nfs/dbraw/zinc/14/49/80/194144980.db2.gz BBWSNJUAIMOWSK-UHFFFAOYSA-N 0 0 450.516 6.320 50 5 JKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3cccc(C)c3n2)cc1 ZINC000001813682 194145191 /nfs/dbraw/zinc/14/51/91/194145191.db2.gz DOIYVKHSUHVDCX-UHFFFAOYSA-N 0 0 490.899 5.820 50 5 JKBARN CCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@H]1C ZINC000001814474 194145503 /nfs/dbraw/zinc/14/55/03/194145503.db2.gz ITYFKNBHCLDCTL-JIPXPUAJSA-N 0 0 485.584 6.688 50 5 JKBARN CCOC(=O)c1ccc(N[C@@H](c2cccc([N+](=O)[O-])c2)P(=O)(OC(C)C)OC(C)C)cc1 ZINC000001818282 194145993 /nfs/dbraw/zinc/14/59/93/194145993.db2.gz QSMYCPBDYATFCJ-OAQYLSRUSA-N 0 0 464.455 5.925 50 5 JKBARN O=C(Cc1c(F)cccc1Cl)Nc1cc(Oc2ccc3oc4c(c3c2)CCCC4)cc([N+](=O)[O-])c1 ZINC000001830492 194147953 /nfs/dbraw/zinc/14/79/53/194147953.db2.gz PVRKUMVVOHRHTJ-UHFFFAOYSA-N 0 0 494.906 6.986 50 5 JKBARN CCCCOc1cc2nc3c4cc(Br)ccc4n(CCC)c3nc2cc1OCCCC ZINC000001834621 194148813 /nfs/dbraw/zinc/14/88/13/194148813.db2.gz BXUCHSJFHIYQLF-UHFFFAOYSA-N 0 0 484.438 7.268 50 5 JKBARN CCCCOc1ccc(-n2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1 ZINC000001862192 194150914 /nfs/dbraw/zinc/15/09/14/194150914.db2.gz ZEHHJLMYBNANTG-UHFFFAOYSA-N 0 0 484.472 5.631 50 5 JKBARN COc1ccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccc(Cl)cc2)cc1 ZINC000001862509 194150945 /nfs/dbraw/zinc/15/09/45/194150945.db2.gz FMSFNVUAFZDQQD-UHFFFAOYSA-N 0 0 452.923 5.797 50 5 JKBARN O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCc5ccccc54)[C@@H](c4ccc(F)cc4)N23)c1 ZINC000001901851 194154020 /nfs/dbraw/zinc/15/40/20/194154020.db2.gz UCJDCPFPARBTIR-RUZDIDTESA-N 0 0 455.514 6.550 50 5 JKBARN COC(=O)c1sc2cc(NC(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)cc3)ccc2c1Cl ZINC000002795682 194165782 /nfs/dbraw/zinc/16/57/82/194165782.db2.gz ZYRVOGGGAUAAGW-UHFFFAOYSA-N 0 0 498.948 5.363 50 5 JKBARN O=C(CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1)c1cccc([N+](=O)[O-])c1 ZINC000002842130 194166379 /nfs/dbraw/zinc/16/63/79/194166379.db2.gz DYWZGLWKLYNHQV-UHFFFAOYSA-N 0 0 467.503 5.571 50 5 JKBARN O=C(Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002953514 194178721 /nfs/dbraw/zinc/17/87/21/194178721.db2.gz FYNRPNHSDBYUKJ-UHFFFAOYSA-N 0 0 462.676 6.616 50 5 JKBARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc([N+](=O)[O-])cc1 ZINC000002954974 194179304 /nfs/dbraw/zinc/17/93/04/194179304.db2.gz MNIHGTBQVXJAHU-AREMUKBSSA-N 0 0 485.496 5.542 50 5 aggregator JKBARN CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc([N+](=O)[O-])cc4)c3)nc2c1 ZINC000002929447 194173260 /nfs/dbraw/zinc/17/32/60/194173260.db2.gz UWXMRQYQQMDVMA-UHFFFAOYSA-N 0 0 465.893 6.197 50 5 JKBARN O=C1CS[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000002949886 194177126 /nfs/dbraw/zinc/17/71/26/194177126.db2.gz OHDNCMCWKLZPMW-QFIPXVFZSA-N 0 0 470.890 5.548 50 5 JKBARN O=C1CS[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000002949884 194177204 /nfs/dbraw/zinc/17/72/04/194177204.db2.gz OHDNCMCWKLZPMW-JOCHJYFZSA-N 0 0 470.890 5.548 50 5 JKBARN CCOC(=O)c1ccc(Cn2c3ccc(Br)cc3c3nc4ccccc4nc32)o1 ZINC000002950616 194177382 /nfs/dbraw/zinc/17/73/82/194177382.db2.gz FBLJDXHKSPPEIO-UHFFFAOYSA-N 0 0 450.292 5.318 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1[N+](=O)[O-] ZINC000002980705 194193732 /nfs/dbraw/zinc/19/37/32/194193732.db2.gz WGAGIJZNFDVBIK-UHFFFAOYSA-N 0 0 478.555 5.315 50 5 JKBARN O=[N+]([O-])c1cccc(CSc2nc3ccccc3c3nc(CCc4c[nH]c5ccccc45)nn32)c1 ZINC000002968837 194186588 /nfs/dbraw/zinc/18/65/88/194186588.db2.gz ZABOKOIUUDCELX-UHFFFAOYSA-N 0 0 480.553 5.745 50 5 JKBARN O=[N+]([O-])c1cccc(CSc2nc3ccccc3c3nc(-c4cccc([N+](=O)[O-])c4)nn32)c1 ZINC000002969069 194186847 /nfs/dbraw/zinc/18/68/47/194186847.db2.gz CFPYWHHKZXZBRQ-UHFFFAOYSA-N 0 0 458.459 5.053 50 5 JKBARN CC(C)(C)c1ccc(CSc2nc3ccccc3c3nc(-c4cccc([N+](=O)[O-])c4)nn32)cc1 ZINC000002969060 194186904 /nfs/dbraw/zinc/18/69/04/194186904.db2.gz KQKSUOCURJRWBB-UHFFFAOYSA-N 0 0 469.570 6.443 50 5 JKBARN CCCC[C@H](Sc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21)C(=O)OCC ZINC000002969116 194186945 /nfs/dbraw/zinc/18/69/45/194186945.db2.gz MSBLHGSEBLFMDG-IBGZPJMESA-N 0 0 465.535 5.067 50 5 JKBARN COc1ccc(-c2sc(NC(=O)c3ccccc3Cl)nc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002971372 194188531 /nfs/dbraw/zinc/18/85/31/194188531.db2.gz AMCBZPNZGPZDFR-UHFFFAOYSA-N 0 0 465.918 6.300 50 5 JKBARN O=C(Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000002972557 194189399 /nfs/dbraw/zinc/18/93/99/194189399.db2.gz CKVTUZRLLKXAIM-UHFFFAOYSA-N 0 0 483.736 6.004 50 5 JKBARN O=C(NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000002972900 194189446 /nfs/dbraw/zinc/18/94/46/194189446.db2.gz VTIOEWVSDYKFNJ-UHFFFAOYSA-N 0 0 487.324 5.837 50 5 JKBARN O=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000002972849 194189501 /nfs/dbraw/zinc/18/95/01/194189501.db2.gz KYNPKDUAOKDBOD-UHFFFAOYSA-N 0 0 468.947 5.652 50 5 JKBARN COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])ccc3o2)cc1Cl ZINC000002983832 194195018 /nfs/dbraw/zinc/19/50/18/194195018.db2.gz KUJOXTWXYVAHSX-UHFFFAOYSA-N 0 0 482.905 5.192 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(C)c(C)c1)CC2 ZINC000003006620 194201699 /nfs/dbraw/zinc/20/16/99/194201699.db2.gz JISPTIQJTWTMAS-DEOSSOPVSA-N 0 0 476.529 5.047 50 5 JKBARN COc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1ccccc1 ZINC000002992958 194196993 /nfs/dbraw/zinc/19/69/93/194196993.db2.gz DPQLSJFLAFUPMW-UCQKPKSFSA-N 0 0 476.510 5.419 50 5 JKBARN O=C(Nc1cc(Cl)ccc1Cl)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000002998507 194198527 /nfs/dbraw/zinc/19/85/27/194198527.db2.gz UNSMTESGYFDRJS-UHFFFAOYSA-N 0 0 471.218 6.965 50 5 JKBARN O=c1c2ccccc2nc(-c2ccc(Cl)cc2Cl)n1CCCOc1ccc([N+](=O)[O-])cc1 ZINC000003003062 194199636 /nfs/dbraw/zinc/19/96/36/194199636.db2.gz LLSKRDCKBAQPMR-UHFFFAOYSA-N 0 0 470.312 5.748 50 5 JKBARN Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cc([N+](=O)[O-])ccc4Br)c3)oc2c1 ZINC000003002433 194199642 /nfs/dbraw/zinc/19/96/42/194199642.db2.gz VRKZKNONCVVPCP-UHFFFAOYSA-N 0 0 486.709 6.380 50 5 JKBARN COc1ccc(OCCNC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1 ZINC000003002978 194199685 /nfs/dbraw/zinc/19/96/85/194199685.db2.gz LARQRHZCBVCIND-UHFFFAOYSA-N 0 0 476.407 5.223 50 5 JKBARN O=[N+]([O-])c1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)ccc1Cl ZINC000003003206 194199896 /nfs/dbraw/zinc/19/98/96/194199896.db2.gz VVZRJWLTWBTKAX-NRFANRHFSA-N 0 0 477.933 5.896 50 5 JKBARN Cc1nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn2c(C)c1Cc1ccc(F)cc1Cl ZINC000003038676 194214736 /nfs/dbraw/zinc/21/47/36/194214736.db2.gz JJIYNMGMZPVEDS-UHFFFAOYSA-N 0 0 457.918 5.325 50 5 JKBARN Cc1ccc(NC(=O)CSc2nc3ccccc3nc2Cc2cccc([N+](=O)[O-])c2)cc1Cl ZINC000003018043 194207875 /nfs/dbraw/zinc/20/78/75/194207875.db2.gz SIWBKVBZZVSMKZ-UHFFFAOYSA-N 0 0 478.961 5.821 50 5 JKBARN O=C(CSc1nc2ccccc2nc1Cc1cccc([N+](=O)[O-])c1)Nc1ccc(F)cc1F ZINC000003018045 194207921 /nfs/dbraw/zinc/20/79/21/194207921.db2.gz ISEUSANQDLWPQJ-UHFFFAOYSA-N 0 0 466.469 5.138 50 5 JKBARN O=C(CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-])NCCc1ccccc1 ZINC000003020747 194208699 /nfs/dbraw/zinc/20/86/99/194208699.db2.gz DVHQRBBXMZFMHU-UHFFFAOYSA-N 0 0 487.940 5.091 50 5 JKBARN CC[C@H](C)[C@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000003055922 194220846 /nfs/dbraw/zinc/22/08/46/194220846.db2.gz LGJKFHUIBBHPBX-UPCLLVRISA-N 0 0 496.394 6.701 50 5 JKBARN CC[C@@H](C)[C@@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000003055918 194220855 /nfs/dbraw/zinc/22/08/55/194220855.db2.gz LGJKFHUIBBHPBX-GYCJOSAFSA-N 0 0 496.394 6.701 50 5 JKBARN CC[C@@H](C)[C@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000003055920 194220867 /nfs/dbraw/zinc/22/08/67/194220867.db2.gz LGJKFHUIBBHPBX-VOIUYBSRSA-N 0 0 496.394 6.701 50 5 JKBARN O=c1c2sccc2nc(SCc2cccc([N+](=O)[O-])c2)n1CCc1ccc(Cl)cc1 ZINC000003059329 194221701 /nfs/dbraw/zinc/22/17/01/194221701.db2.gz SNEWVBHVPLNZNX-UHFFFAOYSA-N 0 0 457.964 5.555 50 5 JKBARN CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000003061865 194222390 /nfs/dbraw/zinc/22/23/90/194222390.db2.gz ROHPLNXPHHJSRY-XDHUDOTRSA-N 0 0 461.949 6.047 50 5 JKBARN O=C(Nc1cccc(C(F)(F)F)c1)OCc1ccc(Oc2ccc(F)cc2F)c([N+](=O)[O-])c1 ZINC000003105645 194226413 /nfs/dbraw/zinc/22/64/13/194226413.db2.gz ZFHAOIZKZGXJLP-UHFFFAOYSA-N 0 0 468.334 6.433 50 5 JKBARN Cc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003091021 194224758 /nfs/dbraw/zinc/22/47/58/194224758.db2.gz FXWMPIAUDCJGGR-UHFFFAOYSA-N 0 0 460.471 5.854 50 5 JKBARN Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)sc3c2)cc1 ZINC000003095145 194225347 /nfs/dbraw/zinc/22/53/47/194225347.db2.gz RFXBWVDFLDBNKX-UHFFFAOYSA-N 0 0 478.555 5.496 50 5 JKBARN COc1c(C)cc(C(c2cc(C)c(OC)c([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] ZINC000003043669 194215841 /nfs/dbraw/zinc/21/58/41/194215841.db2.gz QIGLLZZVDLKJJR-UHFFFAOYSA-N 0 0 463.701 5.639 50 5 JKBARN CC(C)(C)Cc1ccc(OCCCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(CC(C)(C)C)c1 ZINC000003122295 194228620 /nfs/dbraw/zinc/22/86/20/194228620.db2.gz CQDZQXAHAURJSN-UHFFFAOYSA-N 0 0 475.029 7.223 50 5 JKBARN O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1Cl)c1ccccc1[N+](=O)[O-] ZINC000003125037 194228922 /nfs/dbraw/zinc/22/89/22/194228922.db2.gz GIWMLFUQWYTEMQ-UHFFFAOYSA-N 0 0 459.683 5.494 50 5 JKBARN O=C(c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000003128864 194229361 /nfs/dbraw/zinc/22/93/61/194229361.db2.gz WXPSVHIIXQUGST-UHFFFAOYSA-N 0 0 493.475 5.557 50 5 JKBARN COc1ccc(Oc2c(F)c(F)c(Oc3ccc(OC)c([N+](=O)[O-])c3)c(F)c2F)cc1[N+](=O)[O-] ZINC000003130686 194229521 /nfs/dbraw/zinc/22/95/21/194229521.db2.gz SXXJZVRFTYVARX-UHFFFAOYSA-N 0 0 484.314 5.661 50 5 JKBARN Brc1cc2c(Br)c3ccccc3c(Br)c2cc1Br ZINC000003132910 194229878 /nfs/dbraw/zinc/22/98/78/194229878.db2.gz HQEIZHIKNBSQEJ-UHFFFAOYSA-N 0 0 493.818 7.043 50 5 JKBARN O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000003143279 194231616 /nfs/dbraw/zinc/23/16/16/194231616.db2.gz BBBRQJYHVZNVKG-UHFFFAOYSA-N 0 0 498.451 5.800 50 5 JKBARN O=C(Nc1cccc2c(NC(=O)c3ccccc3[N+](=O)[O-])cccc12)c1ccccc1[N+](=O)[O-] ZINC000003145932 194231944 /nfs/dbraw/zinc/23/19/44/194231944.db2.gz YGWFAIRGARXQQW-UHFFFAOYSA-N 0 0 456.414 5.161 50 5 JKBARN O=C(Nc1nc(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Cl)cc1Cl ZINC000003149036 194232598 /nfs/dbraw/zinc/23/25/98/194232598.db2.gz SDXOHNKLUWAIAY-UHFFFAOYSA-N 0 0 470.337 6.944 50 5 JKBARN CCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 ZINC000003166117 194232946 /nfs/dbraw/zinc/23/29/46/194232946.db2.gz OADVFLKQNHEYSI-UHFFFAOYSA-N 0 0 494.544 5.272 50 5 JKBARN O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cc(-c2cccs2)nc2ccccc21 ZINC000003175479 194234646 /nfs/dbraw/zinc/23/46/46/194234646.db2.gz ROXATTAEGAJVLQ-UHFFFAOYSA-N 0 0 458.524 6.247 50 5 JKBARN Cc1cc(-c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)ccc1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000003176826 194234678 /nfs/dbraw/zinc/23/46/78/194234678.db2.gz POQXXIJIWKULGD-UHFFFAOYSA-N 0 0 496.479 5.983 50 5 JKBARN O=c1c2ccccc2c2nc3c4ccccc4c(=O)c3c(-c3cccc(Oc4ccccc4)c3)c12 ZINC000003179057 194235067 /nfs/dbraw/zinc/23/50/67/194235067.db2.gz DICJODXAMGEVCB-UHFFFAOYSA-N 0 0 451.481 6.750 50 5 JKBARN CC(C)(C)Sc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000003179763 194235242 /nfs/dbraw/zinc/23/52/42/194235242.db2.gz HNXZJWLKFYEZQV-UHFFFAOYSA-N 0 0 482.533 6.200 50 5 JKBARN O=C1OC(c2cc([N+](=O)[O-])ccc2Cl)=N/C1=C\c1ccc(-c2ccc(Br)cc2)o1 ZINC000003115519 194227889 /nfs/dbraw/zinc/22/78/89/194227889.db2.gz VDYPMPFCWPLJKS-YVLHZVERSA-N 0 0 473.666 5.615 50 5 JKBARN Cc1ccc(-c2nc(NC(=O)c3ccc(Cl)cc3Cl)sc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003117579 194228069 /nfs/dbraw/zinc/22/80/69/194228069.db2.gz UGBFMMLASPXVLH-UHFFFAOYSA-N 0 0 484.364 7.253 50 5 JKBARN CCOC(=O)c1c2nc3ccccc3nc2n(C2CCCCC2)c1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003212637 194239827 /nfs/dbraw/zinc/23/98/27/194239827.db2.gz FYWDUQGHRHCKDK-UHFFFAOYSA-N 0 0 487.516 5.427 50 5 JKBARN O=[N+]([O-])c1cccc(CSc2nnc(-c3cccnc3)n2-c2ccc(SC(F)F)cc2)c1 ZINC000003242993 194249402 /nfs/dbraw/zinc/24/94/02/194249402.db2.gz QQEWXBNXPLUYGO-UHFFFAOYSA-N 0 0 471.514 5.845 50 5 JKBARN O=C(OCc1cccc(C(F)(F)F)c1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003279093 194261193 /nfs/dbraw/zinc/26/11/93/194261193.db2.gz IPVURCZFPOOMOI-UHFFFAOYSA-N 0 0 463.795 5.855 50 5 JKBARN Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)N1c3ccccc3C=CC1=N2 ZINC000003290142 194266602 /nfs/dbraw/zinc/26/66/02/194266602.db2.gz CECWYTLINZQJRY-RUZDIDTESA-N 0 0 467.916 6.409 50 5 JKBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1oc2ccccc2c1CSC1CCCCC1 ZINC000003289209 194266144 /nfs/dbraw/zinc/26/61/44/194266144.db2.gz KZCILKGXUFMCEM-UHFFFAOYSA-N 0 0 483.542 6.130 50 5 JKBARN O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)c2c(c1)COCO2 ZINC000003303493 194273771 /nfs/dbraw/zinc/27/37/71/194273771.db2.gz INBWPDYDEFQKMT-UHFFFAOYSA-N 0 0 482.468 5.280 50 5 JKBARN O=[N+]([O-])c1cc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c2c(c1)COCO2 ZINC000003304374 194274197 /nfs/dbraw/zinc/27/41/97/194274197.db2.gz WGWKOMPYQDUJOT-UHFFFAOYSA-N 0 0 481.921 5.050 50 5 JKBARN O=C(Nc1ccccc1Nc1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccccc1)C(F)(F)F ZINC000003308219 194275576 /nfs/dbraw/zinc/27/55/76/194275576.db2.gz BBXBQKVPZWNBAK-UHFFFAOYSA-N 0 0 467.407 5.692 50 5 JKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H](c1ccccc1Cl)N1c3ccccc3NC(=O)C1=N2 ZINC000003309899 194276318 /nfs/dbraw/zinc/27/63/18/194276318.db2.gz CRHAHMGIEIXOSH-JOCHJYFZSA-N 0 0 484.903 5.984 50 5 JKBARN O=c1cc(CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)c2c(ccc3ccccc32)o1 ZINC000003295449 194269944 /nfs/dbraw/zinc/26/99/44/194269944.db2.gz QHHPDLJPOBGFKS-UHFFFAOYSA-N 0 0 493.563 6.684 50 5 JKBARN O=c1cc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)c2c(ccc3ccccc32)o1 ZINC000003317052 194279223 /nfs/dbraw/zinc/27/92/23/194279223.db2.gz BSAFFKHPTLNFED-UHFFFAOYSA-N 0 0 495.991 7.140 50 5 JKBARN COc1cc(C(=O)N[C@@H]2CCCc3ccccc32)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000003333192 194286377 /nfs/dbraw/zinc/28/63/77/194286377.db2.gz VZIDGPFQLMLXFS-LJQANCHMSA-N 0 0 452.894 5.857 50 5 JKBARN COc1ccccc1N(C(=O)c1[nH]c(C)c(C(C)=O)c1C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000003345918 194293106 /nfs/dbraw/zinc/29/31/06/194293106.db2.gz GCRZHGJWZNJOMT-UHFFFAOYSA-N 0 0 490.541 5.853 50 5 JKBARN COc1cc(C(=O)NC[C@H](c2ccco2)N2CCCCC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000003409884 194315325 /nfs/dbraw/zinc/31/53/25/194315325.db2.gz QGJMRQGBMGUDOV-HXUWFJFHSA-N 0 0 499.951 5.599 50 5 JKBARN O=[N+]([O-])c1ccc(Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)cc1C(F)(F)F ZINC000003413812 194316594 /nfs/dbraw/zinc/31/65/94/194316594.db2.gz VJRKEPWQHKDQRA-NSHDSACASA-N 0 0 456.471 5.264 50 5 JKBARN O=c1c2c(-c3cccs3)csc2nc(Sc2ncccc2[N+](=O)[O-])n1Cc1ccco1 ZINC000003418543 194318033 /nfs/dbraw/zinc/31/80/33/194318033.db2.gz MQXAGCJOGYDUKH-UHFFFAOYSA-N 0 0 468.541 5.282 50 5 JKBARN COC(=O)c1cc(C(=O)NC[C@@H](c2c[nH]c3ccccc32)c2ccccc2Cl)cc([N+](=O)[O-])c1 ZINC000003426293 194320143 /nfs/dbraw/zinc/32/01/43/194320143.db2.gz GHCOVGMGXXCLDQ-HXUWFJFHSA-N 0 0 477.904 5.078 50 5 JKBARN CN(C)c1ccc([C@H](CNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2c[nH]c3ccccc32)cc1 ZINC000003428366 194321263 /nfs/dbraw/zinc/32/12/63/194321263.db2.gz VZUUVZLAEDVNHV-RLMNYEENSA-N 0 0 454.530 5.104 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc21 ZINC000003431838 194322742 /nfs/dbraw/zinc/32/27/42/194322742.db2.gz GAOQXZUBPWDBNG-UHFFFAOYSA-N 0 0 464.478 5.084 50 5 JKBARN CCOc1ccc(C(=O)N(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c2cccc(C)c2)cc1 ZINC000003434749 194323629 /nfs/dbraw/zinc/32/36/29/194323629.db2.gz QNCAQWDWJQCYHI-UHFFFAOYSA-N 0 0 459.527 6.404 50 5 JKBARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N(c1nc2ccccc2s1)c1ccc(Cl)cc1 ZINC000003476814 194331435 /nfs/dbraw/zinc/33/14/35/194331435.db2.gz NTUKYMPHLXGFEX-UHFFFAOYSA-N 0 0 480.933 5.343 50 5 JKBARN Cc1c(Cl)cccc1-n1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1ccncc1 ZINC000003477071 194331588 /nfs/dbraw/zinc/33/15/88/194331588.db2.gz KFJNXWVRTFHWGQ-UHFFFAOYSA-N 0 0 495.948 5.358 50 5 JKBARN CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCc3ccccc32)cc1 ZINC000003614603 194340930 /nfs/dbraw/zinc/34/09/30/194340930.db2.gz WTLYCFORGFATNZ-RUZDIDTESA-N 0 0 459.502 5.189 50 5 JKBARN COc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003662494 194355561 /nfs/dbraw/zinc/35/55/61/194355561.db2.gz OZLBBLLKSTVMOL-UHFFFAOYSA-N 0 0 476.470 5.554 50 5 JKBARN Cc1cccc(OCCNC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1 ZINC000003663935 194356090 /nfs/dbraw/zinc/35/60/90/194356090.db2.gz AOJRLYOUAGXQNN-UHFFFAOYSA-N 0 0 460.408 5.523 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C/[C@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)o1 ZINC000003655170 194351802 /nfs/dbraw/zinc/35/18/02/194351802.db2.gz YOGVTVAQCZHUKP-JARZOMNASA-N 0 0 493.932 5.829 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1 ZINC000003669543 194357677 /nfs/dbraw/zinc/35/76/77/194357677.db2.gz WDRFAKFMSCNBLB-UHFFFAOYSA-N 0 0 485.974 6.411 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(NC(=O)c3ccccc3C)cc2s1 ZINC000003669356 194357682 /nfs/dbraw/zinc/35/76/82/194357682.db2.gz JJFFQZKWSGTNOS-UHFFFAOYSA-N 0 0 465.556 6.066 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1 ZINC000003671492 194358731 /nfs/dbraw/zinc/35/87/31/194358731.db2.gz LZNGEGDDSQNNCK-UHFFFAOYSA-N 0 0 485.974 6.411 50 5 JKBARN COc1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4[N+](=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000003764381 194359876 /nfs/dbraw/zinc/35/98/76/194359876.db2.gz LRCJUPYCXIMWTE-RGVLZGJSSA-N 0 0 481.442 5.008 50 5 JKBARN O=[N+]([O-])c1ccc(-c2csc(-n3nc(-c4ccc(Cl)cc4)cc3C(F)(F)F)n2)cc1 ZINC000003766617 194360365 /nfs/dbraw/zinc/36/03/65/194360365.db2.gz RGHRWQWDNMXVHH-UHFFFAOYSA-N 0 0 450.829 6.243 50 5 JKBARN O=C(Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000003767926 194360409 /nfs/dbraw/zinc/36/04/09/194360409.db2.gz WNRJUPPXWDHCHN-UHFFFAOYSA-N 0 0 494.290 7.222 50 5 JKBARN O=C1S/C(=C/c2c(OCc3ccccc3)ccc3ccccc32)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000003769690 194360844 /nfs/dbraw/zinc/36/08/44/194360844.db2.gz XIBDUSQRGQFEOE-WGOQTCKBSA-N 0 0 496.544 6.564 50 5 JKBARN O=C1S/C(=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000003769554 194360856 /nfs/dbraw/zinc/36/08/56/194360856.db2.gz FSUNNZOKJLNUJB-LPYMAVHISA-N 0 0 491.481 5.319 50 5 JKBARN O=c1c2ccc3c(=O)n4c5cccc6cccc(nc4c4ccc(c7nc8ccccc8n71)c2c34)c65 ZINC000003833771 194362252 /nfs/dbraw/zinc/36/22/52/194362252.db2.gz BWSCAIGEIRDVTQ-UHFFFAOYSA-N 0 0 462.468 5.497 50 5 JKBARN CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C(C)C)c1 ZINC000003878791 194366356 /nfs/dbraw/zinc/36/63/56/194366356.db2.gz MKKIPZAQZFVSKZ-UHFFFAOYSA-N 0 0 473.639 5.476 50 5 JKBARN Cc1ccc(Nc2cc(N3CCN(c4ccccc4Cl)CC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1C ZINC000003880493 194366478 /nfs/dbraw/zinc/36/64/78/194366478.db2.gz LJFHYJHZNMLFGT-UHFFFAOYSA-N 0 0 481.940 5.843 50 5 JKBARN O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCN(c3ccccc3Cl)CC2)cc1Nc1ccccc1 ZINC000003880490 194366508 /nfs/dbraw/zinc/36/65/08/194366508.db2.gz DIOYWCAYESYTAC-UHFFFAOYSA-N 0 0 453.886 5.227 50 5 JKBARN O=[N+]([O-])c1cccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@@H](c3ccc(F)cc3)C2)c1 ZINC000003997746 194368289 /nfs/dbraw/zinc/36/82/89/194368289.db2.gz MTZBYMXMMZPFTE-HSZRJFAPSA-N 0 0 478.936 6.867 50 5 JKBARN O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003666171 194356825 /nfs/dbraw/zinc/35/68/25/194356825.db2.gz XIDONVXJYLITNF-UHFFFAOYSA-N 0 0 481.420 5.763 50 5 JKBARN O=C(Nc1ccc(Cl)c(Cl)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCc1ccccc1 ZINC000004014461 194369845 /nfs/dbraw/zinc/36/98/45/194369845.db2.gz OJCUNYJHBVWXRA-UHFFFAOYSA-N 0 0 461.261 5.674 50 5 JKBARN O=[N+]([O-])c1cnc(N(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)nc1 ZINC000004106807 194378483 /nfs/dbraw/zinc/37/84/83/194378483.db2.gz YXRAWHHTWPAWAT-UHFFFAOYSA-N 0 0 456.346 5.629 50 5 JKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc21 ZINC000004112105 194379612 /nfs/dbraw/zinc/37/96/12/194379612.db2.gz ZGLFUWPLEIZFGZ-UHFFFAOYSA-N 0 0 492.509 5.196 50 5 JKBARN O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)NCCC34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000004126885 194380904 /nfs/dbraw/zinc/38/09/04/194380904.db2.gz KJLFGPRGSRUXPM-UHFFFAOYSA-N 0 0 456.564 5.272 50 5 JKBARN Cc1c(NC(=O)CCCCCCCC(=O)Nc2cccc([N+](=O)[O-])c2C)cccc1[N+](=O)[O-] ZINC000004195946 194383899 /nfs/dbraw/zinc/38/38/99/194383899.db2.gz HSAJNUKPSAIDHQ-UHFFFAOYSA-N 0 0 456.499 5.428 50 5 JKBARN O=c1c2ccccc2c2ccc3c4ccc5c(=O)c6ccccc6c6ccc(c7ccc1c2c37)c4c65 ZINC000004404596 194389297 /nfs/dbraw/zinc/38/92/97/194389297.db2.gz BSIHWSXXPBAGTC-UHFFFAOYSA-N 0 0 456.500 7.946 50 5 JKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 ZINC000004426971 194389839 /nfs/dbraw/zinc/38/98/39/194389839.db2.gz YQSWFNWVZHCVHN-DEOSSOPVSA-N 0 0 457.515 5.105 50 5 JKBARN Cc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccccc2[N+](=O)[O-])c(C)c1 ZINC000004786442 194398683 /nfs/dbraw/zinc/39/86/83/194398683.db2.gz LJECTCMAZCLOMV-XMMPIXPASA-N 0 0 453.502 5.489 50 5 JKBARN O=[N+]([O-])c1cc(-c2nc(-c3ccccc3)c(-c3cccc4ccccc43)[nH]2)ccc1Br ZINC000008397723 194440933 /nfs/dbraw/zinc/44/09/33/194440933.db2.gz NBRHNKKZBFMUAN-UHFFFAOYSA-N 0 0 470.326 7.235 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000008426600 194444018 /nfs/dbraw/zinc/44/40/18/194444018.db2.gz RDMWRYRPMVIESM-RBBKRZOGSA-N 0 0 450.292 5.600 50 5 JKBARN Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)cc1 ZINC000008432365 194445573 /nfs/dbraw/zinc/44/55/73/194445573.db2.gz NWLHIMDTHDUPOA-UHFFFAOYSA-N 0 0 452.514 5.081 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(C)cc4)CCC[C@@H]3[C@@H]2c2ccc(C)cc2)n1 ZINC000008455382 194453251 /nfs/dbraw/zinc/45/32/51/194453251.db2.gz JUQKZCJFATZVTA-VGAOLJDLSA-N 0 0 483.572 5.865 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4cccs4)C[C@@H](C)C[C@H]3[C@H]2c2cccs2)n1 ZINC000008455488 194453405 /nfs/dbraw/zinc/45/34/05/194453405.db2.gz ZIIBGJLLXHGQHL-MXTTVENKSA-N 0 0 481.603 5.617 50 5 JKBARN Cc1ccc(Oc2cc(NC(=O)c3ccc(COc4ccccc4Cl)cc3)cc([N+](=O)[O-])c2)cc1 ZINC000008455365 194453208 /nfs/dbraw/zinc/45/32/08/194453208.db2.gz BTGJEIBYQHDYKU-UHFFFAOYSA-N 0 0 488.927 7.180 50 5 JKBARN CCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)c4ccccc4)c3)CC2)c1 ZINC000009008876 194503229 /nfs/dbraw/zinc/50/32/29/194503229.db2.gz QZMWCSMAMQISMG-HXUWFJFHSA-N 0 0 474.561 5.129 50 5 JKBARN CC(C)Cc1nc2sc3c(ncn4c(SCc5ccccc5)nnc34)c2c2c1CCCC2 ZINC000009046566 194510136 /nfs/dbraw/zinc/51/01/36/194510136.db2.gz JNEPRSRJWYVUQI-UHFFFAOYSA-N 0 0 459.644 6.257 50 5 JKBARN CCOc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1[N+](=O)[O-] ZINC000009087040 194523367 /nfs/dbraw/zinc/52/33/67/194523367.db2.gz ZEVHUXFSPKGFPM-UHFFFAOYSA-N 0 0 478.324 5.140 50 5 JKBARN CC(C)C(=O)Oc1cn(CCc2ccccc2F)c2nc(C(C)C)n3c4ccccc4nc3c12 ZINC000009124053 194547326 /nfs/dbraw/zinc/54/73/26/194547326.db2.gz ZDEMPMBLEMMMNI-UHFFFAOYSA-N 0 0 458.537 5.904 50 5 JKBARN CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000009169094 194578721 /nfs/dbraw/zinc/57/87/21/194578721.db2.gz AQTDPUYXUDVTDL-OAHLLOKOSA-N 0 0 499.401 5.002 50 5 JKBARN O=C(Nc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1)c1cccc(Cl)c1 ZINC000009189824 194585232 /nfs/dbraw/zinc/58/52/32/194585232.db2.gz ODOBIGSSLRTCLU-UHFFFAOYSA-N 0 0 464.909 5.353 50 5 JKBARN CCCn1c(S[C@H](C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)nc2ccccc2c1=O ZINC000009127660 194554394 /nfs/dbraw/zinc/55/43/94/194554394.db2.gz XKUYZAUMUBBPCG-QHCPKHFHSA-N 0 0 488.569 5.495 50 5 JKBARN CN1c2ccc([N+](=O)[O-])cc2C(C)(C)[C@]12C=Cc1cc(Br)cc(Br)c1O2 ZINC000009144827 194566108 /nfs/dbraw/zinc/56/61/08/194566108.db2.gz ZKNOJBSTPCTHGJ-LJQANCHMSA-N 0 0 480.156 5.649 50 5 JKBARN CCCC(=O)Oc1cn(-c2ccc(F)c(Cl)c2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009242666 194627258 /nfs/dbraw/zinc/62/72/58/194627258.db2.gz WIQNBKFCEOEVOL-UHFFFAOYSA-N 0 0 464.928 6.277 50 5 JKBARN O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000009192281 194587623 /nfs/dbraw/zinc/58/76/23/194587623.db2.gz LFUHUVFPHXKIJU-UHFFFAOYSA-N 0 0 478.936 5.743 50 5 JKBARN O=C(NCc1ccco1)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O ZINC000009225150 194611939 /nfs/dbraw/zinc/61/19/39/194611939.db2.gz QMAXABUDHRWNJM-UHFFFAOYSA-N 0 0 499.504 5.070 50 5 JKBARN CCCCCC(=O)Oc1cn(Cc2cccs2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009242883 194627685 /nfs/dbraw/zinc/62/76/85/194627685.db2.gz WYNSMMXLNUHLEP-UHFFFAOYSA-N 0 0 488.657 7.165 50 5 JKBARN CCCCC(=O)Oc1cn(Cc2ccc(F)cc2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009242937 194627841 /nfs/dbraw/zinc/62/78/41/194627841.db2.gz PKBNTCUALFSNJV-UHFFFAOYSA-N 0 0 472.564 6.463 50 5 JKBARN CC(C)C(=O)Oc1cn(CCc2ccc(Cl)cc2)c2nc(C(C)C)n3c4ccccc4nc3c12 ZINC000009243432 194628119 /nfs/dbraw/zinc/62/81/19/194628119.db2.gz LMQNIHJGJGSHOO-UHFFFAOYSA-N 0 0 474.992 6.418 50 5 JKBARN c1ccc(-c2cc(-c3cc(-c4ccccc4)c4c(ccc5ccccc54)n3)nc3ccccc32)cc1 ZINC000009309422 194681557 /nfs/dbraw/zinc/68/15/57/194681557.db2.gz LHUXEMJYXRBTPD-UHFFFAOYSA-N 0 0 458.564 8.937 50 5 JKBARN Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)c([N+](=O)[O-])c4)ccc3o2)cc1C ZINC000009313242 194685823 /nfs/dbraw/zinc/68/58/23/194685823.db2.gz KQVUYWARWVIGOM-UHFFFAOYSA-N 0 0 460.515 5.455 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@@H](c2ccccc2Cl)C[C@H]1c1ccccc1 ZINC000009289042 194664965 /nfs/dbraw/zinc/66/49/65/194664965.db2.gz FZYWEMXLWQDXTE-FCHUYYIVSA-N 0 0 459.893 5.221 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1[N+](=O)[O-] ZINC000009329641 194694745 /nfs/dbraw/zinc/69/47/45/194694745.db2.gz IHYRYXDIEILAPE-UHFFFAOYSA-N 0 0 478.555 5.397 50 5 JKBARN CC(C)(C)c1ccc2[nH]c3c(cc(N4CCOCC4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000009353402 194708761 /nfs/dbraw/zinc/70/87/61/194708761.db2.gz QQSLIAOOPLHRQP-UHFFFAOYSA-N 0 0 454.526 5.075 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](Sc1nnc2sc3ccccc3n12)c1ccccc1 ZINC000009373676 194721398 /nfs/dbraw/zinc/72/13/98/194721398.db2.gz PILXFOWYQSMJIY-IBGZPJMESA-N 0 0 495.973 5.978 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nnc(CSc3nc(-c4cccs4)cn3-c3ccccc3)o2)cc1 ZINC000009613165 194819209 /nfs/dbraw/zinc/81/92/09/194819209.db2.gz CPAIKRYGBLVUNH-UHFFFAOYSA-N 0 0 461.528 5.851 50 5 JKBARN O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3)c1ccc([N+](=O)[O-])cc1 ZINC000009614278 194821585 /nfs/dbraw/zinc/82/15/85/194821585.db2.gz OVYASPVHSCUCAG-UHFFFAOYSA-N 0 0 483.615 5.725 50 5 JKBARN CCN(CC)S(=O)(=O)c1ccc(Oc2ncnc3scc(-c4ccccc4)c32)c([N+](=O)[O-])c1 ZINC000009631017 194828315 /nfs/dbraw/zinc/82/83/15/194828315.db2.gz HNHVYIWHOULDTF-UHFFFAOYSA-N 0 0 484.559 5.089 50 5 JKBARN O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000009632053 194830791 /nfs/dbraw/zinc/83/07/91/194830791.db2.gz CTUAWYUMFAPLIA-UHFFFAOYSA-N 0 0 497.939 5.425 50 5 JKBARN CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1 ZINC000009720308 194916494 /nfs/dbraw/zinc/91/64/94/194916494.db2.gz YMMMTCIBVWEQPK-UHFFFAOYSA-N 0 0 472.589 5.467 50 5 JKBARN C[C@H](Nc1cc(N2CCN(C(=O)C(C)(C)C)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000009720491 194916979 /nfs/dbraw/zinc/91/69/79/194916979.db2.gz IFULWNFXRJFRDE-MBBDBFLNSA-N 0 0 468.642 5.306 50 5 JKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009721008 194917372 /nfs/dbraw/zinc/91/73/72/194917372.db2.gz NKWONWZPUVOPJJ-KRWDZBQOSA-N 0 0 499.398 6.037 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 ZINC000009948559 195031323 /nfs/dbraw/zinc/03/13/23/195031323.db2.gz CTDAXJOSZVXNHX-UHFFFAOYSA-N 0 0 497.342 5.406 50 5 JKBARN C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)Nc3c(Cl)c(Cl)cc(Cl)c3Cl)cc2[N+](=O)[O-])C1 ZINC000012600079 195045357 /nfs/dbraw/zinc/04/53/57/195045357.db2.gz HITLNMBPTRDYHD-PHIMTYICSA-N 0 0 491.202 6.943 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCc2sccc2[C@H]1c1ccccc1 ZINC000012609354 195053577 /nfs/dbraw/zinc/05/35/77/195053577.db2.gz SBYJEUMFPPRFDA-HHHXNRCGSA-N 0 0 450.563 5.391 50 5 JKBARN CC(C)(C)c1ccc(C(=O)O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1 ZINC000012617304 195055508 /nfs/dbraw/zinc/05/55/08/195055508.db2.gz PTUWPJDZIYURDB-JOCHJYFZSA-N 0 0 466.921 6.083 50 5 JKBARN O=C(O[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)c1ccc([N+](=O)[O-])o1 ZINC000012624349 195058911 /nfs/dbraw/zinc/05/89/11/195058911.db2.gz LPSPSZHMVHQEMR-KRWDZBQOSA-N 0 0 468.771 5.397 50 5 JKBARN CCc1ccc(C(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000012624708 195059149 /nfs/dbraw/zinc/05/91/49/195059149.db2.gz DJWIXAGWHPKGMR-GGAORHGYSA-N 0 0 471.542 5.058 50 5 JKBARN O=C(O[C@H](C(=O)c1c[nH]c2ccccc21)c1ccccc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000012639066 195069422 /nfs/dbraw/zinc/06/94/22/195069422.db2.gz TWGFZCIWNOJSOU-SANMLTNESA-N 0 0 469.497 5.457 50 5 JKBARN Cc1ccc2nc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3)sc2c1 ZINC000012651180 195076236 /nfs/dbraw/zinc/07/62/36/195076236.db2.gz MQILTZOWNMNFIM-UHFFFAOYSA-N 0 0 474.542 5.269 50 5 JKBARN O=C(C1CCCCC1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000012631402 195063717 /nfs/dbraw/zinc/06/37/17/195063717.db2.gz MZOBLMHJOUWZBD-BOSJPIGCSA-N 0 0 488.544 6.206 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](OC(=O)c1c(F)cccc1Cl)c1ccccc1 ZINC000012660194 195080176 /nfs/dbraw/zinc/08/01/76/195080176.db2.gz KNIZIKWDPWYKHO-LJQANCHMSA-N 0 0 463.248 5.578 50 5 JKBARN O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc21)Nc1ccccc1[N+](=O)[O-] ZINC000012654570 195077773 /nfs/dbraw/zinc/07/77/73/195077773.db2.gz RYFBPUFDISEZBA-UHFFFAOYSA-N 0 0 461.861 5.259 50 5 JKBARN Nc1ccc(C(=O)O[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1[N+](=O)[O-] ZINC000012657465 195078414 /nfs/dbraw/zinc/07/84/14/195078414.db2.gz VZPIUXXZMMIPTQ-LJQANCHMSA-N 0 0 460.273 5.021 50 5 JKBARN COc1ccc(N(C(C)=O)c2nc(/C=C/c3nc4ccc([N+](=O)[O-])cc4s3)cs2)cc1 ZINC000012760157 195110489 /nfs/dbraw/zinc/11/04/89/195110489.db2.gz RKDRKGKLZYZRAZ-XCVCLJGOSA-N 0 0 452.517 5.525 50 5 JKBARN O=C(CN1CCc2sccc2[C@H]1c1ccccc1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000012861580 195159542 /nfs/dbraw/zinc/15/95/42/195159542.db2.gz DHRPHNKXHQMAHS-OAQYLSRUSA-N 0 0 472.364 5.005 50 5 JKBARN C[C@@]12Oc3ccc([N+](=O)[O-])cc3[C@@H](NC(=S)N1c1ccccc1)[C@@H]2C(=O)Nc1ccc(Cl)cc1 ZINC000020641340 195193156 /nfs/dbraw/zinc/19/31/56/195193156.db2.gz CZWNQUZJIGWXNY-LGVFNWMJSA-N 0 0 494.960 5.048 50 5 JKBARN CCOc1ccc(NC(=O)c2ccc(NCCCN(CC)c3cccc(C)c3)c([N+](=O)[O-])c2)cc1 ZINC000020677520 195202629 /nfs/dbraw/zinc/20/26/29/195202629.db2.gz VNHKQLZURUJYBE-UHFFFAOYSA-N 0 0 476.577 5.883 50 5 JKBARN CCCC(=O)OCCNc1cc(Sc2c(C)cccc2C(C)(C)C)c2nonc2c1[N+](=O)[O-] ZINC000020684501 195204741 /nfs/dbraw/zinc/20/47/41/195204741.db2.gz FDVHVYASHBQLQG-UHFFFAOYSA-N 0 0 472.567 5.643 50 5 JKBARN Cc1cc(C)cc(N2C(=O)/C(=C/C=C\c3ccccc3)S(=O)(=O)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000020662757 195196338 /nfs/dbraw/zinc/19/63/38/195196338.db2.gz NDIQPUHXXCTKMD-OGJRQAANSA-N 0 0 474.538 5.269 50 5 JKBARN COc1cc(/C=C/c2nc3cc(Cl)ccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)cc(OC)c1OC ZINC000020662651 195196466 /nfs/dbraw/zinc/19/64/66/195196466.db2.gz JCGMZJSPPDITLF-JXMROGBWSA-N 0 0 493.903 5.144 50 5 JKBARN CCOc1ccc(NC(=O)CSc2nc3ccccc3nc2Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000020663712 195197147 /nfs/dbraw/zinc/19/71/47/195197147.db2.gz VYKOPQVDFYBLGQ-UHFFFAOYSA-N 0 0 474.542 5.258 50 5 JKBARN CCCCCNC(=O)CSc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-] ZINC000020664232 195197358 /nfs/dbraw/zinc/19/73/58/195197358.db2.gz WNDQWTOSJVEIHT-UHFFFAOYSA-N 0 0 469.485 5.264 50 5 JKBARN O=[N+]([O-])c1cc(-c2nnc(Nc3ccc(Br)cc3)s2)ccc1N1CCCCCC1 ZINC000020664017 195197523 /nfs/dbraw/zinc/19/75/23/195197523.db2.gz DMPOKHXAXKBLCF-UHFFFAOYSA-N 0 0 474.384 6.000 50 5 JKBARN CC(C)c1ccc(NC(=O)c2ccc(N3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)cc1 ZINC000020664699 195197724 /nfs/dbraw/zinc/19/77/24/195197724.db2.gz FGOICCWCJKTGJG-UHFFFAOYSA-N 0 0 478.980 5.951 50 5 JKBARN CCc1ccc(NC(=O)c2ccc(N3CCN(c4cc(C)ccc4C)CC3)c([N+](=O)[O-])c2)cc1 ZINC000020664682 195197760 /nfs/dbraw/zinc/19/77/60/195197760.db2.gz HGRKEZRNAURBAR-UHFFFAOYSA-N 0 0 458.562 5.353 50 5 JKBARN Cc1ccc(NC(=O)c2ccc(N3CCN(c4ccccc4Cl)CC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000020664658 195197830 /nfs/dbraw/zinc/19/78/30/195197830.db2.gz JKRJENLJWRBMFP-UHFFFAOYSA-N 0 0 464.953 5.444 50 5 JKBARN Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4sc5c(cccc5[N+](=O)[O-])c4Cl)c3)nc2c1 ZINC000020807971 195228673 /nfs/dbraw/zinc/22/86/73/195228673.db2.gz JAFFUNJSWMMUCL-UHFFFAOYSA-N 0 0 498.347 7.485 50 5 JKBARN O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000020807815 195228690 /nfs/dbraw/zinc/22/86/90/195228690.db2.gz RPPVFUZSTWYHTP-UHFFFAOYSA-N 0 0 459.845 6.569 50 5 JKBARN Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)nc2c1 ZINC000020807818 195228697 /nfs/dbraw/zinc/22/86/97/195228697.db2.gz KMMCIVBOYHAAQL-UHFFFAOYSA-N 0 0 473.872 6.877 50 5 JKBARN Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000020847228 195229975 /nfs/dbraw/zinc/22/99/75/195229975.db2.gz GLQGNSNFGHOTIN-UHFFFAOYSA-N 0 0 454.291 5.147 50 5 JKBARN O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(NCC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000020739371 195214328 /nfs/dbraw/zinc/21/43/28/195214328.db2.gz QOPXFZVSWFWZNG-DHIUTWEWSA-N 0 0 467.525 5.294 50 5 JKBARN COCc1cc(C)nc2sc3c(c21)N[C@@H](c1ccccc1[N+](=O)[O-])N(C1CCCCC1)C3=O ZINC000020899384 195240837 /nfs/dbraw/zinc/24/08/37/195240837.db2.gz SQMJKQOUTXKQOL-JOCHJYFZSA-N 0 0 466.563 5.559 50 5 JKBARN CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000021092567 195275058 /nfs/dbraw/zinc/27/50/58/195275058.db2.gz RJSPTBNOUBTTNQ-HSZRJFAPSA-N 0 0 499.310 5.393 50 5 JKBARN COc1ccc(NC(=O)CSc2nc3ccccc3nc2Cc2cccc([N+](=O)[O-])c2)cc1Cl ZINC000021118082 195279281 /nfs/dbraw/zinc/27/92/81/195279281.db2.gz UOIMMLNXCHJKJK-UHFFFAOYSA-N 0 0 494.960 5.522 50 5 JKBARN Cc1ccc([P@](=Nc2ccccc2[N+](=O)[O-])(Oc2cccc(Br)c2)C(C)(C)C)o1 ZINC000021487133 195303053 /nfs/dbraw/zinc/30/30/53/195303053.db2.gz NUGADSGYDSPEFT-LJAQVGFWSA-N 0 0 477.295 7.209 50 5 JKBARN COc1cc(C(=O)Nc2c(C)cnn2CC2CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000058157825 195367869 /nfs/dbraw/zinc/36/78/69/195367869.db2.gz WGZITCRQBFHUFK-UHFFFAOYSA-N 0 0 456.886 5.216 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1[C@H](C)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1 ZINC000062591853 195425415 /nfs/dbraw/zinc/42/54/15/195425415.db2.gz NEPSKJNASROUDR-QLXKLKPCSA-N 0 0 491.544 5.039 50 5 JKBARN COc1ccc2[nH]c(=O)c(-c3c4cnn(C(C)C)c4nc4c5ccc(O)c(C)c5oc43)cc2c1 ZINC000096115113 129966501 /nfs/dbraw/zinc/96/65/01/129966501.db2.gz BNONIFRPHJGYNL-UHFFFAOYSA-N 0 0 454.486 5.443 50 5 biogenic JKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1[N+](=O)[O-])NCc1ccccc1 ZINC000096275393 130011423 /nfs/dbraw/zinc/01/14/23/130011423.db2.gz AJRNJUYGLZPKQD-HHHXNRCGSA-N 0 0 489.575 6.436 50 5 JKBARN COCCNC(=O)C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccccc2)c1 ZINC000096276732 130015178 /nfs/dbraw/zinc/01/51/78/130015178.db2.gz OGZMBOOSPDATKX-QFIPXVFZSA-N 0 0 459.502 5.153 50 5 JKBARN O=C(c1ccc(C(F)(F)F)cc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)Cc1ccco1 ZINC000096277118 130016729 /nfs/dbraw/zinc/01/67/29/130016729.db2.gz XEIQZCORXVJYFL-UHFFFAOYSA-N 0 0 486.406 5.142 50 5 JKBARN Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)C(C)C)CC4)n3c2)c1 ZINC000096292444 130045166 /nfs/dbraw/zinc/04/51/66/130045166.db2.gz NVARFBFEIIYHEY-UHFFFAOYSA-N 0 0 497.599 5.185 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)C1CCCCC1 ZINC000096293650 130047486 /nfs/dbraw/zinc/04/74/86/130047486.db2.gz LOYGIZTZJCWDJT-UHFFFAOYSA-N 0 0 488.466 5.681 50 5 JKBARN O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1ccc(NCC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000102784865 130301288 /nfs/dbraw/zinc/30/12/88/130301288.db2.gz QOPXFZVSWFWZNG-ZRZAMGCNSA-N 0 0 467.525 5.294 50 5 JKBARN O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1ccc(Nc2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000102785437 130302037 /nfs/dbraw/zinc/30/20/37/130302037.db2.gz APVVTXJHBDKJKL-SZPZYZBQSA-N 0 0 455.470 5.586 50 5 JKBARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccco1 ZINC000102788393 130304196 /nfs/dbraw/zinc/30/41/96/130304196.db2.gz FIXAMUNRUJXBJH-MRDQGFSESA-N 0 0 457.486 6.148 50 5 JKBARN COc1ccc(-c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)oc3c4ccccc4sc3c2=O)cc1 ZINC000102819422 130315434 /nfs/dbraw/zinc/31/54/34/130315434.db2.gz GMVWSEKRWMYFDL-UHFFFAOYSA-N 0 0 472.478 5.844 50 5 JKBARN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)o1 ZINC000102873313 130344946 /nfs/dbraw/zinc/34/49/46/130344946.db2.gz IBQFWMBTLOMZAQ-RXVVDRJESA-N 0 0 454.280 5.501 50 5 JKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(C)cc3)cc21 ZINC000002476471 518239126 /nfs/dbraw/zinc/23/91/26/518239126.db2.gz JEQIQQXMURLFSX-UHFFFAOYSA-N 0 0 492.509 5.196 50 5 JKBARN CC(C)(C)c1ccc(-c2nnc(SC/C=C/c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 ZINC000016323289 519008486 /nfs/dbraw/zinc/00/84/86/519008486.db2.gz ODWDNQJJBWDNHP-BQYQJAHWSA-N 0 0 470.598 6.946 50 5 JKBARN CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027522229 519015139 /nfs/dbraw/zinc/01/51/39/519015139.db2.gz HSAVQQVNBRUIEO-KQWNVCNZSA-N 0 0 488.500 5.210 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc1 ZINC000002982706 519022209 /nfs/dbraw/zinc/02/22/09/519022209.db2.gz YZMQHNGEZSINFA-UHFFFAOYSA-N 0 0 451.910 6.050 50 5 JKBARN CC(C)N(C(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)C(C)C ZINC000040385079 519562133 /nfs/dbraw/zinc/56/21/33/519562133.db2.gz QZZJWNZKNKYGCP-SANMLTNESA-N 0 0 483.612 6.765 50 5 JKBARN CC(=O)N1N=C(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000016944965 519638547 /nfs/dbraw/zinc/63/85/47/519638547.db2.gz MOXYSYPFSHQBRA-HSZRJFAPSA-N 0 0 486.915 5.454 50 5 JKBARN CC(=O)N[C@@H](C)c1ccc(C(=O)CSc2nc3ccccc3c3nc4ccccc4n32)cc1 ZINC000016656163 519682531 /nfs/dbraw/zinc/68/25/31/519682531.db2.gz GZXBZZXETUXRHM-INIZCTEOSA-N 0 0 454.555 5.208 50 5 JKBARN CC(C)Oc1cc(NC(=O)c2sccc2Oc2ccc([N+](=O)[O-])cc2F)c(Cl)cc1Cl ZINC000008855323 519778093 /nfs/dbraw/zinc/77/80/93/519778093.db2.gz KMONWEOLYHKPIC-UHFFFAOYSA-N 0 0 485.320 6.934 50 5 JKBARN CC(C)Oc1cc(NC(=O)c2sccc2Oc2ccccc2[N+](=O)[O-])c(Cl)cc1Cl ZINC000008855315 519778145 /nfs/dbraw/zinc/77/81/45/519778145.db2.gz LEAZQBJFNKDRON-UHFFFAOYSA-N 0 0 467.330 6.795 50 5 JKBARN CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000022565987 519848349 /nfs/dbraw/zinc/84/83/49/519848349.db2.gz DFFUMHSSRAQJEI-QQNJPBSNSA-N 0 0 458.901 5.209 50 5 JKBARN CCC1=Nc2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2Sc2ccccc21 ZINC000020178846 519849815 /nfs/dbraw/zinc/84/98/15/519849815.db2.gz DYNNHQCODJLRAA-UHFFFAOYSA-N 0 0 472.570 5.553 50 5 JKBARN CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2s1 ZINC000022529485 519881062 /nfs/dbraw/zinc/88/10/62/519881062.db2.gz IAYLKCAYHNAQGC-UHFFFAOYSA-N 0 0 450.476 5.455 50 5 JKBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C(C)C)cc2)c1=O ZINC000008836791 519899719 /nfs/dbraw/zinc/89/97/19/519899719.db2.gz PXGQKNMDCGXFQJ-UHFFFAOYSA-N 0 0 455.562 5.142 50 5 JKBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000002424780 519899812 /nfs/dbraw/zinc/89/98/12/519899812.db2.gz IPLIACRCBIENKF-UHFFFAOYSA-N 0 0 482.371 5.325 50 5 JKBARN CCCCC(=O)Oc1cn(-c2cccc(OC)c2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000008871249 519916194 /nfs/dbraw/zinc/91/61/94/519916194.db2.gz HXHHNCMFROJPQE-UHFFFAOYSA-N 0 0 470.573 6.273 50 5 JKBARN CCCCCNC(=O)c1cc(-c2ccc(OC)cc2)nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c21 ZINC000033085673 520220741 /nfs/dbraw/zinc/22/07/41/520220741.db2.gz AKYHJIVWZUGRKL-UHFFFAOYSA-N 0 0 459.506 5.129 50 5 JKBARN CCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C)c1-c1ccc(C(C)C)cc1 ZINC000002764024 520222345 /nfs/dbraw/zinc/22/23/45/520222345.db2.gz HBBHSRBTBBXFEX-UHFFFAOYSA-N 0 0 466.559 6.574 50 5 JKBARN CCCCCc1ccc(CC(=O)Nn2c(=O)c3ccccc3nc2-c2cccc([N+](=O)[O-])c2)cc1 ZINC000027527426 520322563 /nfs/dbraw/zinc/32/25/63/520322563.db2.gz CGOKSLNUOJDICM-UHFFFAOYSA-N 0 0 470.529 5.017 50 5 JKBARN CCCCCc1ccc(OCCCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(CCCCC)c1 ZINC000004577592 520325707 /nfs/dbraw/zinc/32/57/07/520325707.db2.gz MJJFTKBNNMBMMZ-UHFFFAOYSA-N 0 0 475.029 7.511 50 5 JKBARN CCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c1=O ZINC000002268824 520333288 /nfs/dbraw/zinc/33/32/88/520333288.db2.gz FRMQUUIHOFIKFB-UHFFFAOYSA-N 0 0 489.579 6.575 50 5 JKBARN CC1(C)C[C@@](C)(c2ccc(Br)cc2)c2cc([N+](=O)[O-])ccc2N1C(=O)c1ccccc1 ZINC000006232526 520545698 /nfs/dbraw/zinc/54/56/98/520545698.db2.gz IAGDGQCRPXGYRA-VWLOTQADSA-N 0 0 479.374 6.492 50 5 JKBARN CC1(C)c2ccccc2N(CC(=O)Nc2ccccc2[N+](=O)[O-])[C@@]12C=Cc1c(ccc3ccccc31)O2 ZINC000008926435 520686945 /nfs/dbraw/zinc/68/69/45/520686945.db2.gz KITAEGMFMGUEIO-SSEXGKCCSA-N 0 0 491.547 6.286 50 5 JKBARN CCCCOC(=O)c1ccc(-n2cc(OC(C)=O)c3c4nc5ccccc5n4c(C)nc32)cc1 ZINC000002446030 520720079 /nfs/dbraw/zinc/72/00/79/520720079.db2.gz LMHNHYJYOKYNQW-UHFFFAOYSA-N 0 0 456.502 5.017 50 5 JKBARN CCOc1cc([C@H]2Nc3sc(C)c(C)c3C(=O)N2)ccc1OC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000008721974 520784665 /nfs/dbraw/zinc/78/46/65/520784665.db2.gz WZGULNMMYNMXHW-OAQYLSRUSA-N 0 0 481.530 5.054 50 5 JKBARN CCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2cccc(Cl)c2)cc1 ZINC000019811464 520835594 /nfs/dbraw/zinc/83/55/94/520835594.db2.gz AEXDBGAJTSYMAT-UHFFFAOYSA-N 0 0 466.950 6.187 50 5 JKBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCc2ccccc2)c3=O)cc1 ZINC000002298317 520837392 /nfs/dbraw/zinc/83/73/92/520837392.db2.gz QFYKZMZNQZBAMY-UHFFFAOYSA-N 0 0 475.552 5.233 50 5 JKBARN CCC[C@@H]1Oc2ccc([N+](=O)[O-])cc2[C@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N21 ZINC000012419494 520896705 /nfs/dbraw/zinc/89/67/05/520896705.db2.gz WUKIAZWOZZWQRN-URLMMPGGSA-N 0 0 478.548 6.941 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1[N+](=O)[O-] ZINC000002937504 520903341 /nfs/dbraw/zinc/90/33/41/520903341.db2.gz MURLTSBSAYCKJY-UHFFFAOYSA-N 0 0 492.582 5.705 50 5 JKBARN CCC(=O)Oc1cn(-c2ccc(Oc3ccccc3)cc2)c2nc(CC)n3c4ccccc4nc3c12 ZINC000008871235 521234573 /nfs/dbraw/zinc/23/45/73/521234573.db2.gz QCUJWIPBYKMFCB-UHFFFAOYSA-N 0 0 476.536 6.497 50 5 JKBARN CCOc1ccc2ncc3c(-c4ccc([N+](=O)[O-])cc4)nn(-c4ccc(C(C)(C)C)cc4)c3c2c1 ZINC000020183467 521309313 /nfs/dbraw/zinc/30/93/13/521309313.db2.gz OZPWRSWVXVLMNZ-UHFFFAOYSA-N 0 0 466.541 6.845 50 5 JKBARN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1 ZINC000008919630 521364194 /nfs/dbraw/zinc/36/41/94/521364194.db2.gz MXNCFJFGMMLGBA-PEBXRYMYSA-N 0 0 465.575 6.886 50 5 JKBARN CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)CCCOc1ccccc1OC ZINC000006163199 521372268 /nfs/dbraw/zinc/37/22/68/521372268.db2.gz PKMZTANPRAIEGV-UHFFFAOYSA-N 0 0 484.530 5.306 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2NC2CCCCC2)sc2c1CCCC2 ZINC000006089556 521410848 /nfs/dbraw/zinc/41/08/48/521410848.db2.gz TXGTXDCUEGBYFD-UHFFFAOYSA-N 0 0 471.579 5.709 50 5 JKBARN CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000014808504 521551200 /nfs/dbraw/zinc/55/12/00/521551200.db2.gz IEQIHWKIOHJGSC-UHFFFAOYSA-N 0 0 496.394 5.339 50 5 JKBARN COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(C)cc1[N+](=O)[O-] ZINC000016158021 521775761 /nfs/dbraw/zinc/77/57/61/521775761.db2.gz UIPOTCWZAJGTMQ-GQCTYLIASA-N 0 0 470.117 5.089 50 5 JKBARN COc1cc(-c2c3oc4c(ccc(O)c4C)c3nc3c2c(=O)[nH]n3C(C)C)cc(OC)c1OC ZINC000079480649 521896283 /nfs/dbraw/zinc/89/62/83/521896283.db2.gz SGKRIFRRXRXLAU-UHFFFAOYSA-N 0 0 463.490 5.324 50 5 JKBARN CC[C@@H](C)N(CC(=O)N(Cc1cccs1)Cc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000033626990 522067153 /nfs/dbraw/zinc/06/71/53/522067153.db2.gz LGUJLNHGRREOIH-LJQANCHMSA-N 0 0 465.575 5.126 50 5 JKBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)c1=O ZINC000008836800 522071622 /nfs/dbraw/zinc/07/16/22/522071622.db2.gz CKIZOFLAECRUSU-ZDUSSCGKSA-N 0 0 451.452 5.582 50 5 JKBARN CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000008824380 522410244 /nfs/dbraw/zinc/41/02/44/522410244.db2.gz URLVEXMPVRFJFE-UHFFFAOYSA-N 0 0 486.377 5.107 50 5 JKBARN COC(=O)c1sc2cc([N+](=O)[O-])cc(SCc3ccc(Cl)cc3)c2c1NC(C)=O ZINC000002765302 522432109 /nfs/dbraw/zinc/43/21/09/522432109.db2.gz QVXPMGVCUOIOKH-UHFFFAOYSA-N 0 0 450.925 5.500 50 5 JKBARN CC[C@@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Br)c(C)c2)c1=O ZINC000002428938 522454372 /nfs/dbraw/zinc/45/43/72/522454372.db2.gz ZARRGZASXIWIAU-CQSZACIVSA-N 0 0 462.351 5.326 50 5 JKBARN CCc1nn(-c2ccccc2)c2nc(-c3cccc([N+](=O)[O-])c3)c3cc(OC)c(OC)cc3c12 ZINC000002878699 522644439 /nfs/dbraw/zinc/64/44/39/522644439.db2.gz ZODYNCXHQMUEEY-UHFFFAOYSA-N 0 0 454.486 5.729 50 5 JKBARN CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)nn12 ZINC000016393283 522805216 /nfs/dbraw/zinc/80/52/16/522805216.db2.gz HVBPOYIDZVDBMZ-UHFFFAOYSA-N 0 0 474.502 5.144 50 5 JKBARN COc1cc(OC)c(OC)cc1/C=C/c1nc2cc3ccccc3cc2c(=O)n1-c1ccc(C)c(C)c1 ZINC000009489915 522818567 /nfs/dbraw/zinc/81/85/67/522818567.db2.gz PUBPZASUAREGLA-ACCUITESSA-N 0 0 492.575 6.352 50 5 JKBARN CC[C@H](Sc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000008854078 522930588 /nfs/dbraw/zinc/93/05/88/522930588.db2.gz FGJQZOHRXXMXLC-QFIPXVFZSA-N 0 0 498.568 5.445 50 5 JKBARN CC[C@@H](OC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)C(=O)c1ccccc1 ZINC000008722143 523016330 /nfs/dbraw/zinc/01/63/30/523016330.db2.gz RFIOAMMMUDLZEF-HXUWFJFHSA-N 0 0 450.403 5.114 50 5 JKBARN CC[C@@H](Oc1ccccc1)C(=O)Nc1cc(NC(=O)[C@H](CC)Oc2ccccc2)ccc1[N+](=O)[O-] ZINC000016246926 523054105 /nfs/dbraw/zinc/05/41/05/523054105.db2.gz HMELFHTXPLFARR-BJKOFHAPSA-N 0 0 477.517 5.187 50 5 JKBARN COc1ccc(-c2cc(C(=O)NCc3ccc(C)cc3)c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000033085672 523099231 /nfs/dbraw/zinc/09/92/31/523099231.db2.gz PXVBHVHDGHLDDL-UHFFFAOYSA-N 0 0 493.523 5.447 50 5 JKBARN COc1ccc(-c2cnc(-c3ccccc3C)c(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)cc1 ZINC000025573113 523144492 /nfs/dbraw/zinc/14/44/92/523144492.db2.gz OZUAVAOEXKZDBK-UHFFFAOYSA-N 0 0 474.498 6.095 50 5 JKBARN COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000035325383 523166149 /nfs/dbraw/zinc/16/61/49/523166149.db2.gz ZGOLBGSDBMETLR-OAQYLSRUSA-N 0 0 462.556 6.144 50 5 JKBARN CCn1cc(-c2cc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)c3ccccc3n2)cn1 ZINC000022712772 523299655 /nfs/dbraw/zinc/29/96/55/523299655.db2.gz FSYFPPNJPXGNFJ-UHFFFAOYSA-N 0 0 476.569 5.603 50 5 JKBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2cc(C)cc(C)c2)c(Cl)c1 ZINC000027521590 523617575 /nfs/dbraw/zinc/61/75/75/523617575.db2.gz KTRPELVHLTVJQR-YDZHTSKRSA-N 0 0 479.920 5.283 50 5 JKBARN COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccccc2Cl)c(Cl)c1 ZINC000027521497 523619483 /nfs/dbraw/zinc/61/94/83/523619483.db2.gz LMNZJTMOIZVQCA-CIAFOILYSA-N 0 0 486.311 5.320 50 5 JKBARN COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCc1nc2ccccn2c1[N+](=O)[O-] ZINC000012506539 523840685 /nfs/dbraw/zinc/84/06/85/523840685.db2.gz YAZHDEHDQAIWPZ-UHFFFAOYSA-N 0 0 482.496 5.544 50 5 JKBARN CCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(CC)n(Cc2ccc(F)cc2)c3=O)cc1 ZINC000002419757 523867138 /nfs/dbraw/zinc/86/71/38/523867138.db2.gz YNNMHYGFUFAVMX-UHFFFAOYSA-N 0 0 477.543 5.596 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000019833038 523879955 /nfs/dbraw/zinc/87/99/55/523879955.db2.gz MMUJSLQDYYSGBU-HYBUGGRVSA-N 0 0 465.893 5.508 50 5 JKBARN CN(C(=O)c1ccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000016474611 523935523 /nfs/dbraw/zinc/93/55/23/523935523.db2.gz JSEAOIOAJOMZKC-UHFFFAOYSA-N 0 0 458.518 5.114 50 5 JKBARN COCCOC(=O)[C@@H](C)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] ZINC000002577060 523971415 /nfs/dbraw/zinc/97/14/15/523971415.db2.gz WIPUALZJNOPFMS-LLVKDONJSA-N 0 0 463.792 5.016 50 5 JKBARN CCc1ccc2ncc3c(-c4cccc(Br)c4)nn(-c4cccc([N+](=O)[O-])c4)c3c2c1 ZINC000020183624 524060793 /nfs/dbraw/zinc/06/07/93/524060793.db2.gz JCDCCFHQIDOICG-UHFFFAOYSA-N 0 0 473.330 6.474 50 5 JKBARN CCc1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)nc2c1 ZINC000008590522 524060857 /nfs/dbraw/zinc/06/08/57/524060857.db2.gz VEVYSYKYFNOSTB-UHFFFAOYSA-N 0 0 453.454 6.478 50 5 JKBARN Cc1ccc2oc(-c3cc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)ccc3Cl)nc2c1 ZINC000016348384 524085845 /nfs/dbraw/zinc/08/58/45/524085845.db2.gz ZPBWDUBBIXHLLJ-UHFFFAOYSA-N 0 0 492.919 5.454 50 5 JKBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cc1 ZINC000027522121 524192537 /nfs/dbraw/zinc/19/25/37/524192537.db2.gz GJLBOSVDQKZMJW-NDENLUEZSA-N 0 0 486.311 5.320 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(Cn5nc(C(F)F)cc5C(F)F)nc34)c21 ZINC000022707430 524207282 /nfs/dbraw/zinc/20/72/82/524207282.db2.gz QDBNKSFIPCJIGU-UHFFFAOYSA-N 0 0 471.390 5.253 50 5 JKBARN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@]3(C)c2cccc([N+](=O)[O-])c2)cc1 ZINC000025559530 524234032 /nfs/dbraw/zinc/23/40/32/524234032.db2.gz ZMQNTCINIGCPPI-UPVQGACJSA-N 0 0 478.346 6.082 50 5 JKBARN Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]3(C)c2cccc([N+](=O)[O-])c2)cc1 ZINC000025559534 524235502 /nfs/dbraw/zinc/23/55/02/524235502.db2.gz ZMQNTCINIGCPPI-VWNXMTODSA-N 0 0 478.346 6.082 50 5 JKBARN COc1ccccc1-c1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1-c1ccc(Cl)cc1 ZINC000019810562 524290632 /nfs/dbraw/zinc/29/06/32/524290632.db2.gz NOBQKSGXMORAEU-UHFFFAOYSA-N 0 0 480.933 5.480 50 5 JKBARN COc1ccccc1-n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C)c(C)c2)c1=O ZINC000002214200 524299287 /nfs/dbraw/zinc/29/92/87/524299287.db2.gz HAQOERJEHWGIDO-UHFFFAOYSA-N 0 0 461.525 5.207 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCc1cn2cc(Cl)ccc2n1 ZINC000033422067 524302136 /nfs/dbraw/zinc/30/21/36/524302136.db2.gz SOXIRHODGAWDJT-UHFFFAOYSA-N 0 0 465.922 5.536 50 5 JKBARN Cc1cc(C)c2c(n1)sc(C(=O)N(C)c1ccccc1)c2NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012446494 524348978 /nfs/dbraw/zinc/34/89/78/524348978.db2.gz CZFHXMMMKHXTQV-UHFFFAOYSA-N 0 0 494.960 6.004 50 5 JKBARN Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)Nc3ccccc3)c2)cc1 ZINC000037280374 524359652 /nfs/dbraw/zinc/35/96/52/524359652.db2.gz NEOPVTOXJHWSIQ-UHFFFAOYSA-N 0 0 479.536 5.931 50 5 JKBARN COc1ccc(N(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036247093 524369187 /nfs/dbraw/zinc/36/91/87/524369187.db2.gz LTYMIVGBGPKPTI-UHFFFAOYSA-N 0 0 496.463 5.026 50 5 JKBARN COc1ccc(N([C@@H](C)c2ccc(Cl)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036247770 524370548 /nfs/dbraw/zinc/37/05/48/524370548.db2.gz GDOKADSYTOCGJW-HNNXBMFYSA-N 0 0 476.938 5.222 50 5 JKBARN COc1ccc(N([C@@H](C)c2cccc(Cl)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036247842 524371134 /nfs/dbraw/zinc/37/11/34/524371134.db2.gz XKSHGLCVJMLUIH-HNNXBMFYSA-N 0 0 476.938 5.222 50 5 JKBARN Cc1cc(C)cc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(F)cc2Cl)c1 ZINC000027521992 524415653 /nfs/dbraw/zinc/41/56/53/524415653.db2.gz IRLZONWVFVGQBI-UUYOSTAYSA-N 0 0 467.884 5.414 50 5 JKBARN Cc1cccc(NC(=O)CSc2nc3c4ccccc4[nH]c3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c1C ZINC000002720965 524602954 /nfs/dbraw/zinc/60/29/54/524602954.db2.gz DBCLDRFZLYDYKU-UHFFFAOYSA-N 0 0 499.552 5.123 50 5 JKBARN C[C@@H]1CCc2sc3c(c2C1)c1ncnn1c1nnc(SCc2c(Cl)cccc2Cl)n31 ZINC000002445743 524734381 /nfs/dbraw/zinc/73/43/81/524734381.db2.gz TZBXGIGGIHUHDY-SNVBAGLBSA-N 0 0 475.430 5.711 50 5 JKBARN Cc1ccc(Cl)cc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000027522225 524737791 /nfs/dbraw/zinc/73/77/91/524737791.db2.gz NAWDWFVEQNKGOA-FBHDLOMBSA-N 0 0 488.302 5.759 50 5 JKBARN Cc1cccc(OP(=O)(Oc2cccc(C)c2)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000008434783 524769238 /nfs/dbraw/zinc/76/92/38/524769238.db2.gz BGMPBAIBOYQEBP-UHFFFAOYSA-N 0 0 467.462 5.600 50 5 JKBARN Cc1cccc(Oc2cc(NC(=O)c3ccc(COc4ccccc4Cl)cc3)cc([N+](=O)[O-])c2)c1 ZINC000002112790 524786225 /nfs/dbraw/zinc/78/62/25/524786225.db2.gz CICAFSWINPDYSM-UHFFFAOYSA-N 0 0 488.927 7.180 50 5 JKBARN C[C@H]1C[C@@H]1c1ccc(CN(C)C(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000024771659 524858254 /nfs/dbraw/zinc/85/82/54/524858254.db2.gz LIEUSZGAMFPWDU-LIRRHRJNSA-N 0 0 467.909 5.489 50 5 JKBARN Cc1ccc(N(Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000016157835 524899911 /nfs/dbraw/zinc/89/99/11/524899911.db2.gz STFDJNYQXPDOSR-UHFFFAOYSA-N 0 0 481.335 7.317 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000027522235 524988944 /nfs/dbraw/zinc/98/89/44/524988944.db2.gz FXSZRONUKJYYBU-IWIPYMOSSA-N 0 0 491.975 6.264 50 5 JKBARN C[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3Cl)c(Cl)c2)C[C@H](C)O1 ZINC000013463905 525048573 /nfs/dbraw/zinc/04/85/73/525048573.db2.gz AOOYUYSVKYMNDD-PHIMTYICSA-N 0 0 495.768 5.145 50 5 JKBARN Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3[C@H]2c2cccc(OC(C)C)c2)no1 ZINC000009487801 525049415 /nfs/dbraw/zinc/04/94/15/525049415.db2.gz LNYGSDMXTJULRN-XMMPIXPASA-N 0 0 466.493 5.780 50 5 JKBARN Cc1ccccc1NC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br ZINC000027521648 525225496 /nfs/dbraw/zinc/22/54/96/525225496.db2.gz FSIPGPKKNADKQX-KGENOOAVSA-N 0 0 480.318 5.075 50 5 JKBARN Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2ccc(C)cc2)cc1 ZINC000006245357 525290575 /nfs/dbraw/zinc/29/05/75/525290575.db2.gz FZJLDZSKLZUSOY-UHFFFAOYSA-N 0 0 488.573 5.135 50 5 JKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccccc3)=NN21 ZINC000025576352 525318057 /nfs/dbraw/zinc/31/80/57/525318057.db2.gz SJJAGJCMTQKWHF-FYYLOGMGSA-N 0 0 454.313 6.318 50 5 JKBARN Cc1ccc(Oc2ccc(N3C(=O)c4ccc(Oc5cccc([N+](=O)[O-])c5)cc4C3=O)cc2)cc1C ZINC000002028535 525473272 /nfs/dbraw/zinc/47/32/72/525473272.db2.gz HUWTXKIUBZWFLS-UHFFFAOYSA-N 0 0 480.476 6.597 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cccc(OC)c1)[C@@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012371531 525482835 /nfs/dbraw/zinc/48/28/35/525482835.db2.gz NBBSSZJPIQQOHE-RUZDIDTESA-N 0 0 491.931 5.535 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cccs1)[C@@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012371475 525483815 /nfs/dbraw/zinc/48/38/15/525483815.db2.gz ALUWBILWSIWPFN-JOCHJYFZSA-N 0 0 467.934 5.588 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cccs1)[C@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012371474 525483987 /nfs/dbraw/zinc/48/39/87/525483987.db2.gz ALUWBILWSIWPFN-QFIPXVFZSA-N 0 0 467.934 5.588 50 5 JKBARN Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000020295270 525507385 /nfs/dbraw/zinc/50/73/85/525507385.db2.gz DGEFBRCGAPPJBM-UHFFFAOYSA-N 0 0 470.287 6.817 50 5 JKBARN Cc1ccc(S(=O)(=O)Oc2ccc(C)c3ccc(/C=C/c4ccccc4[N+](=O)[O-])nc23)cc1 ZINC000016667077 525625505 /nfs/dbraw/zinc/62/55/05/525625505.db2.gz JZYYLAZRUMUXEO-ZHACJKMWSA-N 0 0 460.511 5.698 50 5 JKBARN Cc1cc2nc(-c3ccc(C)c(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)oc2c(C)c1 ZINC000016347583 525666720 /nfs/dbraw/zinc/66/67/20/525666720.db2.gz QXZICAODOYIGBD-UHFFFAOYSA-N 0 0 486.528 5.417 50 5 JKBARN COc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000002229403 525668496 /nfs/dbraw/zinc/66/84/96/525668496.db2.gz XEOCGWZAZILMEK-NRFANRHFSA-N 0 0 485.477 5.069 50 5 JKBARN COc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)c3)nc2c1 ZINC000008590986 525681432 /nfs/dbraw/zinc/68/14/32/525681432.db2.gz ZYBHEBSYCJSQLM-UHFFFAOYSA-N 0 0 486.528 5.963 50 5 JKBARN COc1ccc2ncc3c(-c4cccc(Br)c4)nn(-c4cccc([N+](=O)[O-])c4)c3c2c1 ZINC000020183631 525681505 /nfs/dbraw/zinc/68/15/05/525681505.db2.gz XDKVUSCHQTZULO-UHFFFAOYSA-N 0 0 475.302 5.920 50 5 JKBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc([N+](=O)[O-])cc1)N(c1nnc(CC(C)C)s1)C3=O ZINC000002406739 525692353 /nfs/dbraw/zinc/69/23/53/525692353.db2.gz ZKKHYCUDIKDZHV-NRFANRHFSA-N 0 0 490.541 5.118 50 5 JKBARN Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)cc1C ZINC000008444371 525721149 /nfs/dbraw/zinc/72/11/49/525721149.db2.gz IZFXPSZFQAUHOU-UHFFFAOYSA-N 0 0 466.541 5.389 50 5 JKBARN COc1cccc(-c2nc3c4sc5nc(C(F)(F)F)cc(-c6ccco6)c5c4ncn3n2)c1 ZINC000013644505 525729050 /nfs/dbraw/zinc/72/90/50/525729050.db2.gz YYKFIJXYPXACSP-UHFFFAOYSA-N 0 0 467.432 5.842 50 5 JKBARN Cc1ccc(-c2csc(N3N=C(c4cccc([N+](=O)[O-])c4)C[C@H]3c3ccc(F)cc3)n2)cc1 ZINC000012462017 525782150 /nfs/dbraw/zinc/78/21/50/525782150.db2.gz DCWQNVHZOYTYTB-DEOSSOPVSA-N 0 0 458.518 6.522 50 5 JKBARN Cc1ccc(-c2nc(N3CCCCC3)nc(-c3ccccc3)c2Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002914381 525816612 /nfs/dbraw/zinc/81/66/12/525816612.db2.gz FNLNZLPZKKCULK-UHFFFAOYSA-N 0 0 466.541 6.810 50 5 JKBARN Cc1ccc(-c2nc3cc(Cl)ccc3c(NCCNC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000037382280 525823742 /nfs/dbraw/zinc/82/37/42/525823742.db2.gz JOSMMYUQTGHAFR-UHFFFAOYSA-N 0 0 461.909 5.009 50 5 JKBARN Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000016347321 525827725 /nfs/dbraw/zinc/82/77/25/525827725.db2.gz QLGYDZPYGYMKRC-FYWRMAATSA-N 0 0 481.533 7.092 50 5 JKBARN Cc1ccc(-c2nn(Cn3ccc([N+](=O)[O-])n3)c(-c3ccc(C)c(C)c3)c2Br)cc1C ZINC000022716835 525841120 /nfs/dbraw/zinc/84/11/20/525841120.db2.gz NEUQWZYOYLGSGM-UHFFFAOYSA-N 0 0 480.366 5.824 50 5 JKBARN Cc1c(NC(=S)NC(=O)C=Cc2cccc([N+](=O)[O-])c2)cccc1-c1nc2ccccc2s1 ZINC000002863872 525865317 /nfs/dbraw/zinc/86/53/17/525865317.db2.gz RGMWYGNNZBGPCT-OUKQBFOZSA-N 0 0 474.567 5.706 50 5 JKBARN Cc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)cnc2SCC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000044086561 525891825 /nfs/dbraw/zinc/89/18/25/525891825.db2.gz ZERSOLXWTFYTQO-UHFFFAOYSA-N 0 0 478.961 6.140 50 5 JKBARN C[C@@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCCc1ccc(Cl)cc1 ZINC000008792140 525935074 /nfs/dbraw/zinc/93/50/74/525935074.db2.gz NOHZPKTWMABJBM-QGZVFWFLSA-N 0 0 495.966 5.372 50 5 biogenic JKBARN Cc1c2oc3c(nc4c(c(=O)[nH]n4C4CCCCCCC4)c3-c3ccc[nH]c3=O)c2ccc1O ZINC000079488928 525997978 /nfs/dbraw/zinc/99/79/78/525997978.db2.gz UAKUERIIDORTFE-UHFFFAOYSA-N 0 0 458.518 5.279 50 5 JKBARN Cc1cc(-c2ccc3oc([C@H]4CCCN4C(=O)Nc4ccc([N+](=O)[O-])cc4)nc3c2)ccc1F ZINC000034908691 526042407 /nfs/dbraw/zinc/04/24/07/526042407.db2.gz PARGBMFTIVKXEJ-JOCHJYFZSA-N 0 0 460.465 6.220 50 5 JKBARN Cc1ccc(C(=O)N(Cc2cccn2Cc2cccc(Cl)c2)C2CCCCC2)cc1[N+](=O)[O-] ZINC000033710517 526076461 /nfs/dbraw/zinc/07/64/61/526076461.db2.gz OGMVITRVUWYHFB-UHFFFAOYSA-N 0 0 465.981 6.382 50 5 JKBARN COc1cccc(N(C(=O)c2ccccc2OC(F)F)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000013149206 526127155 /nfs/dbraw/zinc/12/71/55/526127155.db2.gz YBTJLCLYEQTHAK-UHFFFAOYSA-N 0 0 497.479 6.307 50 5 JKBARN Cc1ccc2nc(-c3ccc(C)c(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)oc2c1 ZINC000016348536 526241516 /nfs/dbraw/zinc/24/15/16/526241516.db2.gz MDIIFRMTTSDKKD-UHFFFAOYSA-N 0 0 472.501 5.109 50 5 JKBARN Cc1ccc(C)c(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccc(Cl)cc2)c3=O)c1 ZINC000008871104 526257431 /nfs/dbraw/zinc/25/74/31/526257431.db2.gz QYOCLWRRCZIZPG-UHFFFAOYSA-N 0 0 465.944 5.602 50 5 JKBARN O=C(C1=NNC[C@H]1c1cc2ccccc2c2ccccc21)c1cc2ccccc2c2ccccc12 ZINC000008647950 526280664 /nfs/dbraw/zinc/28/06/64/526280664.db2.gz GXNNTAVIJHHGKC-PMERELPUSA-N 0 0 450.541 7.225 50 5 JKBARN O=C(CC(c1ccccc1)c1ccccc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002316133 526324099 /nfs/dbraw/zinc/32/40/99/526324099.db2.gz QNVBLEPYKTUYPQ-UHFFFAOYSA-N 0 0 493.566 5.045 50 5 JKBARN O=C(NCCSCc1c(F)cccc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000016225573 526371912 /nfs/dbraw/zinc/37/19/12/526371912.db2.gz SNVFJHOLEBWRRO-HMMYKYKNSA-N 0 0 470.953 5.978 50 5 JKBARN O=C(OCc1c2ccccc2cc2ccccc21)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl ZINC000003080840 526423478 /nfs/dbraw/zinc/42/34/78/526423478.db2.gz PCRROMYEPFPRCA-UHFFFAOYSA-N 0 0 484.593 8.617 50 5 JKBARN O=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 ZINC000016267457 526426232 /nfs/dbraw/zinc/42/62/32/526426232.db2.gz XGOQSJXSEHUDEH-DQEYMECFSA-N 0 0 498.491 5.200 50 5 JKBARN O=C(O[C@@]1(C(F)(F)F)C(=O)Nc2cc(Cl)ccc21)c1cc2c(ccc3ccccc32)oc1=O ZINC000033482768 526435333 /nfs/dbraw/zinc/43/53/33/526435333.db2.gz UCBFDOBLEWTMMZ-JOCHJYFZSA-N 0 0 473.790 5.166 50 5 JKBARN O=C(Sc1ccc(Cl)c(Cl)c1)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000002147754 526448662 /nfs/dbraw/zinc/44/86/62/526448662.db2.gz BNMJCEMOOPAUNU-UHFFFAOYSA-N 0 0 454.718 7.280 50 5 JKBARN O=C(c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc3cc(Cl)ccc3c12)c1ccccc1 ZINC000025581619 526600628 /nfs/dbraw/zinc/60/06/28/526600628.db2.gz IHTHLUINZMCAGQ-UHFFFAOYSA-N 0 0 455.857 5.511 50 5 JKBARN O=C(c1cc2c(s1)-c1ccc(Cl)cc1SC2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020436352 526633433 /nfs/dbraw/zinc/63/34/33/526633433.db2.gz CKVRMTRBGFWHIT-UHFFFAOYSA-N 0 0 471.991 5.545 50 5 JKBARN O=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)n1nc2c3c1cccc3C(=O)c1ccccc1-2 ZINC000012498989 526699603 /nfs/dbraw/zinc/69/96/03/526699603.db2.gz PIXPDPVTTCXRFY-UHFFFAOYSA-N 0 0 466.497 5.225 50 5 JKBARN Cc1onc(-c2ccccc2Cl)c1C(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000008647886 526848188 /nfs/dbraw/zinc/84/81/88/526848188.db2.gz NZXURWJADOQGDQ-UHFFFAOYSA-N 0 0 468.819 5.072 50 5 JKBARN Cc1sc2c(c1C)c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2Cc1cccc([N+](=O)[O-])c1 ZINC000020151721 526888113 /nfs/dbraw/zinc/88/81/13/526888113.db2.gz WZMWNMSIVLDMOQ-UHFFFAOYSA-N 0 0 476.341 5.094 50 5 JKBARN Clc1ccccc1-c1nnc(Cn2c3ccc(Br)cc3c3nc4ccccc4nc32)o1 ZINC000002888775 526985077 /nfs/dbraw/zinc/98/50/77/526985077.db2.gz WVJMEPCHFRKTCQ-UHFFFAOYSA-N 0 0 490.748 6.252 50 5 JKBARN O=C1C[C@H](c2ccc(OCc3cccc(F)c3)cc2)c2c(n[nH]c2-c2cccc([N+](=O)[O-])c2)O1 ZINC000012428772 527032111 /nfs/dbraw/zinc/03/21/11/527032111.db2.gz WZHQIUBSBKVZBF-OAQYLSRUSA-N 0 0 459.433 5.144 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(Cl)c1)N1CCc2ccccc21 ZINC000044087348 527068397 /nfs/dbraw/zinc/06/83/97/527068397.db2.gz WMMPUUSCYPPJBS-UHFFFAOYSA-N 0 0 490.972 5.782 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)F)cc1)N1CCCCC1 ZINC000044088217 527068495 /nfs/dbraw/zinc/06/84/95/527068495.db2.gz DIYWXOCBNQXHGB-UHFFFAOYSA-N 0 0 488.516 5.154 50 5 JKBARN O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009478406 527078897 /nfs/dbraw/zinc/07/88/97/527078897.db2.gz UJMNQMCPKDIJAG-UHFFFAOYSA-N 0 0 489.960 5.882 50 5 JKBARN O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000016401158 527096713 /nfs/dbraw/zinc/09/67/13/527096713.db2.gz FOURYCZQMGLQCI-HXUWFJFHSA-N 0 0 459.727 6.437 50 5 JKBARN O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000017299820 527102262 /nfs/dbraw/zinc/10/22/62/527102262.db2.gz LWJXTYFEISHVMZ-VXLYETTFSA-N 0 0 485.861 5.653 50 5 JKBARN O=C1S/C(=C\c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)C(=O)N1c1ccccc1 ZINC000009720698 527103328 /nfs/dbraw/zinc/10/33/28/527103328.db2.gz JTNLIQFMYMDYSC-LSCVHKIXSA-N 0 0 461.282 6.403 50 5 JKBARN O=C1S/C(=C\c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000038175670 527103492 /nfs/dbraw/zinc/10/34/92/527103492.db2.gz HYZLVUUKQFMRBK-IDUWFGFVSA-N 0 0 458.293 5.075 50 5 JKBARN O=C1S/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccc(F)cc1Cl ZINC000034931643 527103828 /nfs/dbraw/zinc/10/38/28/527103828.db2.gz ZDJYLOKTBKZZJC-ODLFYWEKSA-N 0 0 457.870 5.415 50 5 JKBARN Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCCC3)c(-c3ccc(C(C)(C)C)cc3)nc21 ZINC000002432852 527109540 /nfs/dbraw/zinc/10/95/40/527109540.db2.gz JJXYHYMLHULWMC-UHFFFAOYSA-N 0 0 455.602 6.108 50 5 JKBARN O=C1c2ccccc2/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000033039518 527126785 /nfs/dbraw/zinc/12/67/85/527126785.db2.gz NUIDPQJHOVLSNK-VCHYOVAHSA-N 0 0 472.806 5.995 50 5 JKBARN O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000016525615 527135929 /nfs/dbraw/zinc/13/59/29/527135929.db2.gz ZOHSIESCFCQFNR-UHFFFAOYSA-N 0 0 486.867 6.534 50 5 JKBARN O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000016383877 527136041 /nfs/dbraw/zinc/13/60/41/527136041.db2.gz SABGXJTUJWJGTA-UHFFFAOYSA-N 0 0 469.497 5.611 50 5 JKBARN O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccccc1 ZINC000016741867 527136413 /nfs/dbraw/zinc/13/64/13/527136413.db2.gz SPTAWDNTEFYNHN-OAQYLSRUSA-N 0 0 491.297 5.209 50 5 JKBARN O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccccc1 ZINC000016741860 527136807 /nfs/dbraw/zinc/13/68/07/527136807.db2.gz KHTSGINETDDZPI-NRFANRHFSA-N 0 0 491.297 5.209 50 5 JKBARN O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccccc1 ZINC000016741866 527137105 /nfs/dbraw/zinc/13/71/05/527137105.db2.gz SPTAWDNTEFYNHN-NRFANRHFSA-N 0 0 491.297 5.209 50 5 JKBARN O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000027521721 527183364 /nfs/dbraw/zinc/18/33/64/527183364.db2.gz DGZAMTJWFLRIBW-UHFFFAOYSA-N 0 0 460.229 5.293 50 5 JKBARN O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000004256560 527186978 /nfs/dbraw/zinc/18/69/78/527186978.db2.gz ULVGFEATHTYCFP-UHFFFAOYSA-N 0 0 475.244 5.314 50 5 JKBARN Cc1nc2sccn2c1-c1nc(-c2ccc([N+](=O)[O-])cc2)c(C(=O)c2cc(F)ccc2F)s1 ZINC000012531017 527209878 /nfs/dbraw/zinc/20/98/78/527209878.db2.gz DQPAWZXBUKKZGR-UHFFFAOYSA-N 0 0 482.493 5.912 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(-c2ccc(Br)cc2)nc2ccccc21 ZINC000016676419 527261331 /nfs/dbraw/zinc/26/13/31/527261331.db2.gz VTDAENVPWABTMV-UHFFFAOYSA-N 0 0 482.721 6.478 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002053274 527306092 /nfs/dbraw/zinc/30/60/92/527306092.db2.gz UQTWTIVDYRAPGA-UHFFFAOYSA-N 0 0 483.234 5.326 50 5 JKBARN O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000013946340 527312208 /nfs/dbraw/zinc/31/22/08/527312208.db2.gz COYRRAYWQJRYPC-UHFFFAOYSA-N 0 0 460.833 5.964 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1 ZINC000008616578 527327818 /nfs/dbraw/zinc/32/78/18/527327818.db2.gz PJEDXROGEYIPBQ-UHFFFAOYSA-N 0 0 493.338 5.830 50 5 JKBARN O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)c2c(c1)COCO2 ZINC000033782448 527330879 /nfs/dbraw/zinc/33/08/79/527330879.db2.gz WWBKFTXKCDKFFT-UHFFFAOYSA-N 0 0 498.923 5.794 50 5 JKBARN O=[N+]([O-])c1cc2c(c(Nc3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)[n+]2[O-])c([N+](=O)[O-])c1 ZINC000012374614 527340804 /nfs/dbraw/zinc/34/08/04/527340804.db2.gz XPUFINHPGPTVKO-UHFFFAOYSA-N 0 0 460.233 5.131 50 5 JKBARN O=[N+]([O-])c1ccc(C2=Nn3c(CCN4c5ccccc5Sc5ccccc54)nnc3SC2)cc1 ZINC000045068349 527346973 /nfs/dbraw/zinc/34/69/73/527346973.db2.gz TZQUAKJFFUZGCW-UHFFFAOYSA-N 0 0 486.582 5.390 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N(c1nc2ccccc2s1)c1ccccc1 ZINC000048252613 527359266 /nfs/dbraw/zinc/35/92/66/527359266.db2.gz WDHGURSYPWCQAS-UHFFFAOYSA-N 0 0 461.546 6.129 50 5 JKBARN O=[N+]([O-])c1ccc(Oc2s/c(=N\c3ccccn3)n(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000012376923 527373760 /nfs/dbraw/zinc/37/37/60/527373760.db2.gz DAJQMYUJVSWAKC-SGEDCAFJSA-N 0 0 466.522 6.534 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H](Nc2nncs2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 ZINC000008453402 527377535 /nfs/dbraw/zinc/37/75/35/527377535.db2.gz SDMQERFJFAKIFP-FQEVSTJZSA-N 0 0 468.431 5.908 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000035325047 527378512 /nfs/dbraw/zinc/37/85/12/527378512.db2.gz XNMPGGAHPABWBL-HXUWFJFHSA-N 0 0 466.975 6.789 50 5 JKBARN O=[N+]([O-])c1ccc2c(c1)oc1ccc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)cc12 ZINC000020428694 527379721 /nfs/dbraw/zinc/37/97/21/527379721.db2.gz ZJSFKDGCFLKFNN-UHFFFAOYSA-N 0 0 458.495 5.562 50 5 JKBARN O=[N+]([O-])c1cccc(-c2cnc(SCc3ccc(F)cc3)n2-c2ccc(OC(F)(F)F)cc2)c1 ZINC000044088053 527382037 /nfs/dbraw/zinc/38/20/37/527382037.db2.gz LLKQCMLJTQWYQY-UHFFFAOYSA-N 0 0 489.450 6.778 50 5 JKBARN O=[N+]([O-])c1cccc(C2=NN(c3nc(-c4ccc(F)cc4)cs3)[C@H](c3ccc(F)cc3)C2)c1 ZINC000012428879 527385227 /nfs/dbraw/zinc/38/52/27/527385227.db2.gz SZERLKBGFVXMRY-QHCPKHFHSA-N 0 0 462.481 6.352 50 5 JKBARN O=[N+]([O-])c1ccccc1N1CCC(CCCC2CCN(c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000008649438 527402920 /nfs/dbraw/zinc/40/29/20/527402920.db2.gz BRFOIPZISKXPNC-UHFFFAOYSA-N 0 0 452.555 5.806 50 5 JKBARN O=[N+]([O-])c1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21 ZINC000019893509 527405125 /nfs/dbraw/zinc/40/51/25/527405125.db2.gz YGRADYFXXMCYCL-IRLDBZIGSA-N 0 0 484.737 6.253 50 5 JKBARN O=C(Nc1ccccc1Sc1ccc(Cl)cc1[N+](=O)[O-])c1sc2ccccc2c1Cl ZINC000008617996 527434902 /nfs/dbraw/zinc/43/49/02/527434902.db2.gz MRQHAJKIBHKCQG-UHFFFAOYSA-N 0 0 475.378 7.520 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3cc(Cl)cc(Cl)c3)c2ncn1C1CCCC1 ZINC000002252632 527460176 /nfs/dbraw/zinc/46/01/76/527460176.db2.gz ZESMLPIELRSVBJ-UHFFFAOYSA-N 0 0 450.329 5.706 50 5 JKBARN O=c1c2ccccc2nc(/C=C/c2cn(Cc3ccccc3)c3ccccc23)n1-c1ccccc1[N+](=O)[O-] ZINC000008432325 527464999 /nfs/dbraw/zinc/46/49/99/527464999.db2.gz QIKVVUSTQQWKNJ-VHEBQXMUSA-N 0 0 498.542 6.467 50 5 JKBARN O=C(Nc1nnc(SCc2c(Cl)cccc2[N+](=O)[O-])s1)c1ccc(Cl)cc1Cl ZINC000002999965 527535727 /nfs/dbraw/zinc/53/57/27/527535727.db2.gz ZNHDTTVRVAWBDN-UHFFFAOYSA-N 0 0 475.766 5.951 50 5 JKBARN Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCc3ccc([N+](=O)[O-])cc3)c12 ZINC000034895624 527555248 /nfs/dbraw/zinc/55/52/48/527555248.db2.gz WPUCZUXIPTZNKQ-UHFFFAOYSA-N 0 0 470.510 5.723 50 5 JKBARN CC(C)CNC(=O)C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccccc2)c1 ZINC000096278159 535149502 /nfs/dbraw/zinc/14/95/02/535149502.db2.gz YJCOJFGDFVJCGB-HSZRJFAPSA-N 0 0 457.530 6.163 50 5 JKBARN CC[C@@H](C)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000096277189 535557751 /nfs/dbraw/zinc/55/77/51/535557751.db2.gz UVAGEUCGIAYIKG-CQSZACIVSA-N 0 0 462.428 5.147 50 5 JKBARN COc1ccc(Cn2cc([C@@H](CC(=O)NCC(C)C)c3cccc([N+](=O)[O-])c3)c3ccccc32)cc1 ZINC000096277681 536587021 /nfs/dbraw/zinc/58/70/21/536587021.db2.gz FFHKCHRJMYFPFW-SANMLTNESA-N 0 0 485.584 5.901 50 5 JKBARN O=C1c2n[nH]c(-c3ccccc3)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1cccc(C(F)(F)F)c1 ZINC000000651589 553732941 /nfs/dbraw/zinc/73/29/41/553732941.db2.gz FYGSQZHEDKHEPF-JOCHJYFZSA-N 0 0 464.403 5.754 50 5 JKBARN Cc1sc(NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)nc1-c1ccc(C)cc1 ZINC000000655245 553735629 /nfs/dbraw/zinc/73/56/29/553735629.db2.gz LBCFYKAXUXRRGV-UHFFFAOYSA-N 0 0 463.515 6.068 50 5 JKBARN COC(=O)c1c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)sc(C)c1-c1cccc(Cl)c1 ZINC000000659742 553738581 /nfs/dbraw/zinc/73/85/81/553738581.db2.gz BNQJWXMKVQUZPG-UHFFFAOYSA-N 0 0 460.895 5.333 50 5 JKBARN COC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])scc1-c1ccc(Br)cc1 ZINC000000671016 553745332 /nfs/dbraw/zinc/74/53/32/553745332.db2.gz KUVTXVDSQWJMKJ-UHFFFAOYSA-N 0 0 461.293 5.125 50 5 JKBARN CC(C)COc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000000693491 553759381 /nfs/dbraw/zinc/75/93/81/553759381.db2.gz WMYXKUWHRYBDQB-UHFFFAOYSA-N 0 0 475.480 5.269 50 5 JKBARN COc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000000693594 553759546 /nfs/dbraw/zinc/75/95/46/553759546.db2.gz DODJCAQRUDSQMS-UHFFFAOYSA-N 0 0 483.406 5.122 50 5 JKBARN CC(C)(C)NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O ZINC000000712378 553767277 /nfs/dbraw/zinc/76/72/77/553767277.db2.gz NYBJZIXXNDAZIP-UHFFFAOYSA-N 0 0 475.526 5.075 50 5 JKBARN CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3C)o1)N(C(C)=O)c1ccccc1-2 ZINC000000713106 553767486 /nfs/dbraw/zinc/76/74/86/553767486.db2.gz ZPOJKYSZOYILCB-QHCPKHFHSA-N 0 0 489.513 5.181 50 5 JKBARN CCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@@H]1C ZINC000000725265 553773748 /nfs/dbraw/zinc/77/37/48/553773748.db2.gz WNHAILDUNVAQMH-DFBJGRDBSA-N 0 0 457.530 5.908 50 5 JKBARN O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1cccc([N+](=O)[O-])c1 ZINC000000725969 553774055 /nfs/dbraw/zinc/77/40/55/553774055.db2.gz JPPUWMSXSRSVAE-UHFFFAOYSA-N 0 0 485.237 5.260 50 5 JKBARN Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)C)s1 ZINC000000742378 553776585 /nfs/dbraw/zinc/77/65/85/553776585.db2.gz RUTVMSRSYFOZPR-UHFFFAOYSA-N 0 0 479.602 5.434 50 5 JKBARN COc1cc(NC(=O)c2nn3c(nc(-c4ccccc4)cc3C(F)(F)F)c2Cl)cc([N+](=O)[O-])c1 ZINC000000825569 553787805 /nfs/dbraw/zinc/78/78/05/553787805.db2.gz GPEPVNRHZJVYRW-UHFFFAOYSA-N 0 0 491.813 5.238 50 5 JKBARN O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000000825812 553788152 /nfs/dbraw/zinc/78/81/52/553788152.db2.gz CLLHGHNHQCVXFG-UHFFFAOYSA-N 0 0 493.475 5.227 50 5 JKBARN CC(C)C(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@H]1C ZINC000000830044 553790344 /nfs/dbraw/zinc/79/03/44/553790344.db2.gz FSQWUUXRYNFKOV-CLOONOSVSA-N 0 0 457.530 5.764 50 5 JKBARN COc1cc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)s2)cc(OC)c1OC ZINC000000877702 553813758 /nfs/dbraw/zinc/81/37/58/553813758.db2.gz AWKPLGSWOAQRAD-UHFFFAOYSA-N 0 0 491.525 5.663 50 5 JKBARN CCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2)C[C@H]1C ZINC000000898914 553833441 /nfs/dbraw/zinc/83/34/41/553833441.db2.gz OOPYBSLCDAZIRL-KBMIEXCESA-N 0 0 457.530 5.908 50 5 JKBARN COc1cc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc([N+](=O)[O-])c1 ZINC000000901152 553834796 /nfs/dbraw/zinc/83/47/96/553834796.db2.gz QQZZQXGSBFKHRL-GFCCVEGCSA-N 0 0 478.452 5.199 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nc(-c3ccc(Cl)cc3)nc2N1 ZINC000000940774 553876403 /nfs/dbraw/zinc/87/64/03/553876403.db2.gz GWUIPYQTRBUOJP-QFIPXVFZSA-N 0 0 486.919 5.434 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nc(-c3ccc(Cl)cc3)nc2N1 ZINC000000940773 553876421 /nfs/dbraw/zinc/87/64/21/553876421.db2.gz GWUIPYQTRBUOJP-JOCHJYFZSA-N 0 0 486.919 5.434 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])n2nc(-c3ccc(Cl)cc3)nc2N1 ZINC000000940778 553876460 /nfs/dbraw/zinc/87/64/60/553876460.db2.gz GSAHIFGVHAVBKZ-QFIPXVFZSA-N 0 0 486.919 5.434 50 5 JKBARN COc1ccc(-c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)c3ccccc3n2)cc1OC ZINC000000995058 553896965 /nfs/dbraw/zinc/89/69/65/553896965.db2.gz XTBABOPAWADQQC-UHFFFAOYSA-N 0 0 463.877 5.733 50 5 JKBARN O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O ZINC000001136053 553915134 /nfs/dbraw/zinc/91/51/34/553915134.db2.gz KWQWGHGAAQHYHK-UHFFFAOYSA-N 0 0 471.252 5.059 50 5 JKBARN O=C(Nc1ccc(-c2noc(-c3ccc([N+](=O)[O-])cc3Cl)n2)cc1)c1ccc(Br)o1 ZINC000001154447 553917977 /nfs/dbraw/zinc/91/79/77/553917977.db2.gz ZUHTXEZQTDTLCT-UHFFFAOYSA-N 0 0 489.669 5.573 50 5 JKBARN O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccc(Cc2ccncc2)cc1 ZINC000001170808 553922661 /nfs/dbraw/zinc/92/26/61/553922661.db2.gz PZIIXPIGTDTWGX-UHFFFAOYSA-N 0 0 451.438 5.174 50 5 JKBARN Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-] ZINC000001173983 553924460 /nfs/dbraw/zinc/92/44/60/553924460.db2.gz FBWWMJZZAYYAAR-UHFFFAOYSA-N 0 0 466.906 5.492 50 5 JKBARN Cc1cc2nc(-c3cccc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)c3C)oc2c(C)c1 ZINC000001178777 553927787 /nfs/dbraw/zinc/92/77/87/553927787.db2.gz VHYRSKXWJJSQRN-UHFFFAOYSA-N 0 0 460.515 5.455 50 5 JKBARN O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1 ZINC000001234095 553936830 /nfs/dbraw/zinc/93/68/30/553936830.db2.gz FZTUWEIQKOMKNP-UHFFFAOYSA-N 0 0 477.432 5.996 50 5 JKBARN Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)oc2c(C)c1 ZINC000001411749 553967167 /nfs/dbraw/zinc/96/71/67/553967167.db2.gz CVEBIGCEBOQMQY-UHFFFAOYSA-N 0 0 467.481 6.841 50 5 JKBARN CCc1ccc(Oc2coc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4Cl)ccc3c2=O)cc1 ZINC000001775195 553987513 /nfs/dbraw/zinc/98/75/13/553987513.db2.gz UEUBDKMZCLBSSL-UHFFFAOYSA-N 0 0 465.845 5.929 50 5 JKBARN O=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1cccc(Oc2c(Cl)cccc2[N+](=O)[O-])c1 ZINC000001840831 553994928 /nfs/dbraw/zinc/99/49/28/553994928.db2.gz IWNDCKBERBRREY-UHFFFAOYSA-N 0 0 497.894 6.870 50 5 JKBARN Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1C ZINC000001849848 553996065 /nfs/dbraw/zinc/99/60/65/553996065.db2.gz VSMZBPALOAPLPR-UHFFFAOYSA-N 0 0 476.485 5.149 50 5 JKBARN O=C(Nc1ccc(Br)c2cccnc12)c1ccccc1Sc1ccc([N+](=O)[O-])cc1 ZINC000001852337 553996412 /nfs/dbraw/zinc/99/64/12/553996412.db2.gz CVBRKMKPBQNLRS-UHFFFAOYSA-N 0 0 480.343 6.309 50 5 JKBARN O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=N/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000001857245 553996636 /nfs/dbraw/zinc/99/66/36/553996636.db2.gz MDYIICZQUCMLSK-YVLHZVERSA-N 0 0 462.767 5.872 50 5 JKBARN CCOC(=O)c1ccc(COC(=O)c2cccc(Oc3c(Cl)cccc3[N+](=O)[O-])c2)cc1 ZINC000001861391 553997625 /nfs/dbraw/zinc/99/76/25/553997625.db2.gz ZWZGVKROJWFZBS-UHFFFAOYSA-N 0 0 455.850 5.574 50 5 JKBARN O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000001866415 553999120 /nfs/dbraw/zinc/99/91/20/553999120.db2.gz NUHJRVGMPLBRRW-AREMUKBSSA-N 0 0 498.447 6.076 50 5 JKBARN O=C(Nc1cc(Cl)ccc1Cl)c1sc(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000001896262 554001663 /nfs/dbraw/zinc/00/16/63/554001663.db2.gz UVPMDQCBRQYTHY-UHFFFAOYSA-N 0 0 470.337 6.944 50 5 JKBARN O=c1c2cccc3c(Br)cc4c(=O)c5cccc6c(Br)cc1c(c65)-c4c32 ZINC000002003549 554008883 /nfs/dbraw/zinc/00/88/83/554008883.db2.gz HTENFZMEHKCNMD-UHFFFAOYSA-N 0 0 464.112 5.963 50 5 JKBARN COc1ccc(/C=C/c2cc(-c3ccc(Br)cc3)nc3ccc4ccccc4c23)cc1 ZINC000002030001 554009462 /nfs/dbraw/zinc/00/94/62/554009462.db2.gz CAXSCYOYSWYCFT-RMKNXTFCSA-N 0 0 466.378 7.997 50 5 JKBARN O=C(c1ccc(Oc2ccccc2[N+](=O)[O-])cc1)c1ccc(Oc2ccccc2[N+](=O)[O-])cc1 ZINC000002028855 554009506 /nfs/dbraw/zinc/00/95/06/554009506.db2.gz WWESLGXSZNDADU-UHFFFAOYSA-N 0 0 456.410 6.319 50 5 JKBARN Brc1cccc(-c2nc3cc4ccccc4cc3nc2-c2cccc(Br)c2)c1 ZINC000002029435 554009539 /nfs/dbraw/zinc/00/95/39/554009539.db2.gz ZXLIJHPFFDKEIY-UHFFFAOYSA-N 0 0 490.198 7.642 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)cc1 ZINC000002053257 554011915 /nfs/dbraw/zinc/01/19/15/554011915.db2.gz LGELHPAWLBUAAZ-UHFFFAOYSA-N 0 0 462.462 5.305 50 5 JKBARN CC1(C)c2ccccc2N(CCOC(=O)c2ccccc2F)[C@]12C=Cc1cc([N+](=O)[O-])ccc1O2 ZINC000002055040 554013130 /nfs/dbraw/zinc/01/31/30/554013130.db2.gz GWOPHLSZWRCRQD-MHZLTWQESA-N 0 0 474.488 5.491 50 5 JKBARN Cc1ccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cc1[N+](=O)[O-] ZINC000002055626 554013604 /nfs/dbraw/zinc/01/36/04/554013604.db2.gz FPKXKIGYDGITFL-UHFFFAOYSA-N 0 0 499.264 5.568 50 5 JKBARN CCOc1cc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc(Cl)c1OCC ZINC000002059474 554016001 /nfs/dbraw/zinc/01/60/01/554016001.db2.gz WCHHNVINBSWEQQ-PXNMLYILSA-N 0 0 451.262 5.044 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1[N+](=O)[O-] ZINC000002064395 554019421 /nfs/dbraw/zinc/01/94/21/554019421.db2.gz ZBOVSIHHSYGLCU-UHFFFAOYSA-N 0 0 482.905 5.192 50 5 JKBARN Cc1ccc(Oc2ccc(N3C(=O)c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4C3=O)cc2)cc1C ZINC000002071704 554022457 /nfs/dbraw/zinc/02/24/57/554022457.db2.gz HEMUAVJVEYKGAP-UHFFFAOYSA-N 0 0 480.476 6.597 50 5 JKBARN COc1ccc2c3ccc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(C)c3oc(=O)c2c1 ZINC000002092416 554035914 /nfs/dbraw/zinc/03/59/14/554035914.db2.gz LGMFVLAHOWHQGX-FQEVSTJZSA-N 0 0 469.534 5.108 50 5 biogenic JKBARN Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccc([N+](=O)[O-])cc2)Nc2ccccc2-3)cc1 ZINC000002094450 554038359 /nfs/dbraw/zinc/03/83/59/554038359.db2.gz OTRCWNNMICAJSG-QFIPXVFZSA-N 0 0 457.515 5.551 50 5 JKBARN CCOC(=O)c1c(-c2cccc3ccccc32)csc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002103748 554044556 /nfs/dbraw/zinc/04/45/56/554044556.db2.gz NWXNRKHYMWPGAO-UHFFFAOYSA-N 0 0 491.481 5.814 50 5 JKBARN CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000002105955 554046321 /nfs/dbraw/zinc/04/63/21/554046321.db2.gz OFFNGASDRBRMOD-BXKMTCNYSA-N 0 0 459.498 5.193 50 5 biogenic JKBARN COc1ccc(-c2cc(-c3ccccc3)c([N+](=O)[O-])c(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000002141685 554064164 /nfs/dbraw/zinc/06/41/64/554064164.db2.gz IUYVPPKUOVHDEI-UHFFFAOYSA-N 0 0 457.529 8.271 50 5 JKBARN CC(C)(C)c1ccc(-c2noc(-c3cnn(-c4ccc([N+](=O)[O-])cc4)c3C(F)(F)F)n2)cc1 ZINC000002142745 554064756 /nfs/dbraw/zinc/06/47/56/554064756.db2.gz PQAPJGGXALTMNM-UHFFFAOYSA-N 0 0 457.412 5.814 50 5 JKBARN O=C(Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1cccc2ccccc21 ZINC000002143420 554065099 /nfs/dbraw/zinc/06/50/99/554065099.db2.gz TWZLJIXSOXQJAC-UHFFFAOYSA-N 0 0 460.471 6.451 50 5 JKBARN Cc1cc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc(C)c1Cl ZINC000002143714 554065394 /nfs/dbraw/zinc/06/53/94/554065394.db2.gz KWHQTUNEEWXXGI-UHFFFAOYSA-N 0 0 464.827 6.928 50 5 JKBARN O=C(c1ccc(Cl)cc1)n1ccc(-c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)n1 ZINC000002151008 554069651 /nfs/dbraw/zinc/06/96/51/554069651.db2.gz DFXDWBUOROAMLG-UHFFFAOYSA-N 0 0 470.337 6.605 50 5 JKBARN COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1 ZINC000002201210 554090988 /nfs/dbraw/zinc/09/09/88/554090988.db2.gz WWLRKJAWNWWQAC-HSZRJFAPSA-N 0 0 486.505 5.368 50 5 JKBARN COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1 ZINC000002201211 554091036 /nfs/dbraw/zinc/09/10/36/554091036.db2.gz WWLRKJAWNWWQAC-QHCPKHFHSA-N 0 0 486.505 5.368 50 5 JKBARN COc1ccc2c(c1)oc1nc(-c3ccc(Cl)cc3)n(CCc3ccccc3)c(=O)c1c2=O ZINC000002202107 554091295 /nfs/dbraw/zinc/09/12/95/554091295.db2.gz IJQITXFAKVFXCG-UHFFFAOYSA-N 0 0 458.901 5.075 50 5 JKBARN O=C(Nc1ccc2nc(SCc3c(Cl)cccc3[N+](=O)[O-])sc2c1)c1ccccc1F ZINC000002201832 554091297 /nfs/dbraw/zinc/09/12/97/554091297.db2.gz WORKXRVPDMKFLS-UHFFFAOYSA-N 0 0 473.938 6.542 50 5 JKBARN CCOc1ccc(Nc2nc3ccccc3nc2Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002205318 554092580 /nfs/dbraw/zinc/09/25/80/554092580.db2.gz OLCMLVVKVXBCRD-UHFFFAOYSA-N 0 0 481.516 5.918 50 5 JKBARN O=c1oc2ccc(Br)cc2cc1-c1csc(-c2cc3cccc([N+](=O)[O-])c3oc2=O)n1 ZINC000002205912 554092832 /nfs/dbraw/zinc/09/28/32/554092832.db2.gz CETFJCGFECCFPS-UHFFFAOYSA-N 0 0 497.282 5.361 50 5 JKBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2nc(C)n(CCc2ccccc2)c3=O)cc1 ZINC000002212006 554095683 /nfs/dbraw/zinc/09/56/83/554095683.db2.gz YOCXZRXBEPXZLB-UHFFFAOYSA-N 0 0 489.579 5.097 50 5 JKBARN Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCCC3)c(-c3cccc(Br)c3)nc21 ZINC000002211940 554095708 /nfs/dbraw/zinc/09/57/08/554095708.db2.gz XIDOFULICBSZGY-UHFFFAOYSA-N 0 0 478.390 5.573 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1[N+](=O)[O-] ZINC000002212441 554096010 /nfs/dbraw/zinc/09/60/10/554096010.db2.gz GHUFPNBRDSUQSP-UHFFFAOYSA-N 0 0 494.554 5.103 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(F)cc2)c(=O)n1[C@H](C)c1ccccc1 ZINC000002217994 554099155 /nfs/dbraw/zinc/09/91/55/554099155.db2.gz XKRZCCHGNFZKPT-GOSISDBHSA-N 0 0 477.543 5.654 50 5 JKBARN Cc1cc(C)cc(-n2c(C)nc3c(c4nc5ccccc5nc4n3-c3cccc(Cl)c3)c2=O)c1 ZINC000002231629 554105652 /nfs/dbraw/zinc/10/56/52/554105652.db2.gz QXSSMGPGFMWOIN-UHFFFAOYSA-N 0 0 465.944 5.851 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c(=O)n1[C@@H](C)c1ccccc1 ZINC000002240207 554109454 /nfs/dbraw/zinc/10/94/54/554109454.db2.gz XOZFHSGVXIYLAG-IBGZPJMESA-N 0 0 489.579 5.523 50 5 JKBARN O=C1OC(c2cc([N+](=O)[O-])ccc2Cl)=N/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000002244420 554110480 /nfs/dbraw/zinc/11/04/80/554110480.db2.gz GIKFQRGMQVOSLS-YVLHZVERSA-N 0 0 462.767 5.872 50 5 JKBARN Cc1ccc(-n2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1Cl ZINC000002245281 554110824 /nfs/dbraw/zinc/11/08/24/554110824.db2.gz OIQFOLFHXOGNEB-UHFFFAOYSA-N 0 0 460.837 5.414 50 5 JKBARN COc1ccccc1Cn1c2ncn(Cc3ccccc3Cl)c(=O)c2c2nc3ccccc3nc21 ZINC000002246030 554111369 /nfs/dbraw/zinc/11/13/69/554111369.db2.gz YBHVFBVZASZBOB-UHFFFAOYSA-N 0 0 481.943 5.053 50 5 JKBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(Cl)cc2)c3=O)cc1 ZINC000002246867 554111888 /nfs/dbraw/zinc/11/18/88/554111888.db2.gz DTCCSUXPZDEZLO-UHFFFAOYSA-N 0 0 495.970 5.361 50 5 JKBARN CCc1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(C)cc2)c3=O)c1 ZINC000002247055 554112150 /nfs/dbraw/zinc/11/21/50/554112150.db2.gz MSFCNVICTIEIMR-UHFFFAOYSA-N 0 0 459.553 5.511 50 5 JKBARN CCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(C)cc2)c3=O)cc1 ZINC000002247593 554112457 /nfs/dbraw/zinc/11/24/57/554112457.db2.gz KRECBRAYSJAZDZ-UHFFFAOYSA-N 0 0 459.553 5.511 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2CCc2ccccc2)c(=O)n1CCc1ccccc1 ZINC000002248805 554113293 /nfs/dbraw/zinc/11/32/93/554113293.db2.gz MZIDKZUEMFHJID-UHFFFAOYSA-N 0 0 459.553 5.088 50 5 JKBARN CCn1c2ccccc2c2cc(-n3c(-c4cccc([N+](=O)[O-])c4)nc4nc5ccccc5nc43)ccc21 ZINC000002249576 554113751 /nfs/dbraw/zinc/11/37/51/554113751.db2.gz HYGKYAZLNIOJCT-UHFFFAOYSA-N 0 0 484.519 6.672 50 5 JKBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3Cc3ccccc3Cl)c2=O)cc1 ZINC000002253618 554116916 /nfs/dbraw/zinc/11/69/16/554116916.db2.gz UXTLPIGEAFTGBV-UHFFFAOYSA-N 0 0 465.944 5.353 50 5 JKBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3-c3cc(C)cc(C)c3)c2=O)cc1 ZINC000002257705 554119973 /nfs/dbraw/zinc/11/99/73/554119973.db2.gz KXCWJHSOJRICKA-UHFFFAOYSA-N 0 0 459.553 5.566 50 5 JKBARN CCc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccc(Cl)cc2)c3=O)cc1 ZINC000002258194 554120190 /nfs/dbraw/zinc/12/01/90/554120190.db2.gz JQRMIJBJTZWQOY-UHFFFAOYSA-N 0 0 465.944 5.548 50 5 JKBARN CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002270634 554126828 /nfs/dbraw/zinc/12/68/28/554126828.db2.gz UYFGFBUCTOTFSW-UHFFFAOYSA-N 0 0 494.641 5.957 50 5 JKBARN CC1(C)c2ccccc2N(c2ccccc2)[C@]12C=Cc1cc([N+](=O)[O-])cc(Br)c1O2 ZINC000002271879 554127195 /nfs/dbraw/zinc/12/71/95/554127195.db2.gz IBZJSOJONVOAHW-DEOSSOPVSA-N 0 0 463.331 6.589 50 5 JKBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2nc(CC)n(CCc2ccccc2)c3=O)cc1 ZINC000002279191 554130257 /nfs/dbraw/zinc/13/02/57/554130257.db2.gz IOFOVOJKHNYRHG-UHFFFAOYSA-N 0 0 489.579 5.487 50 5 JKBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002285008 554132673 /nfs/dbraw/zinc/13/26/73/554132673.db2.gz NGWVNEXLXTXQOB-UHFFFAOYSA-N 0 0 476.378 5.626 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccc(Cl)cc3)c2ncn1CCc1ccccc1 ZINC000002301077 554139597 /nfs/dbraw/zinc/13/95/97/554139597.db2.gz BLQFHELWIQYLEE-UHFFFAOYSA-N 0 0 465.944 5.239 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cccc(C)c2)c(=O)n1CCc1ccccc1 ZINC000002302876 554140516 /nfs/dbraw/zinc/14/05/16/554140516.db2.gz JVDDNRRHKDGOMJ-UHFFFAOYSA-N 0 0 459.553 5.397 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2)c(=O)n1C1CCCCC1 ZINC000002304153 554141190 /nfs/dbraw/zinc/14/11/90/554141190.db2.gz FTLOGRJIEURNGC-UHFFFAOYSA-N 0 0 453.546 5.360 50 5 JKBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(C2CCCCC2)c3=O)cc1 ZINC000002305886 554141884 /nfs/dbraw/zinc/14/18/84/554141884.db2.gz TVVPVODKMDVQFC-UHFFFAOYSA-N 0 0 453.546 5.165 50 5 JKBARN CCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002308291 554142611 /nfs/dbraw/zinc/14/26/11/554142611.db2.gz BGOIMABVNWRNSD-UHFFFAOYSA-N 0 0 476.378 5.545 50 5 JKBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2nc(CC)n([C@@H](C)c2ccccc2)c3=O)cc1 ZINC000002315245 554145543 /nfs/dbraw/zinc/14/55/43/554145543.db2.gz GZEDFTAWWFKIQM-IBGZPJMESA-N 0 0 489.579 5.854 50 5 JKBARN Cc1cccc2c(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc(-c3ccc(Cl)cc3)nc12 ZINC000002322039 554147822 /nfs/dbraw/zinc/14/78/22/554147822.db2.gz OPPQALIRMZGZRH-UHFFFAOYSA-N 0 0 495.318 6.465 50 5 JKBARN COc1ccc(-c2c(-c3cccc([N+](=O)[O-])c3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC ZINC000002328134 554150129 /nfs/dbraw/zinc/15/01/29/554150129.db2.gz BVLWKGJFAQNPSN-UHFFFAOYSA-N 0 0 484.508 6.369 50 5 JKBARN Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000002335629 554153422 /nfs/dbraw/zinc/15/34/22/554153422.db2.gz IXSKNWKWUFRRBE-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000002338087 554154840 /nfs/dbraw/zinc/15/48/40/554154840.db2.gz YEIFKNGZNQRDKS-UHFFFAOYSA-N 0 0 479.580 5.270 50 5 JKBARN COc1ccc(Cn2c(=O)c3c(=O)c4cc(Br)ccc4oc3nc2C2CCCCC2)cc1 ZINC000002365539 554167448 /nfs/dbraw/zinc/16/74/48/554167448.db2.gz UWJPHTHBHDZYEX-UHFFFAOYSA-N 0 0 495.373 5.370 50 5 JKBARN O=C(COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000002367338 554168295 /nfs/dbraw/zinc/16/82/95/554168295.db2.gz TWUYXZVBCWNFKC-UHFFFAOYSA-N 0 0 481.291 6.157 50 5 JKBARN CCOC(=O)c1ccc(-n2cnc3c(c4nc5ccccc5nc4n3-c3ccc(C)c(C)c3)c2=O)cc1 ZINC000002369678 554169744 /nfs/dbraw/zinc/16/97/44/554169744.db2.gz QXZBMAVZCJDHLV-UHFFFAOYSA-N 0 0 489.535 5.066 50 5 JKBARN Cc1nc2c3c4c(sc3n3c(SCc5ccc(Cl)cc5Cl)nnc3n2n1)CCCC4 ZINC000002372771 554171597 /nfs/dbraw/zinc/17/15/97/554171597.db2.gz XQCGAAKVPDNBKF-UHFFFAOYSA-N 0 0 475.430 5.773 50 5 JKBARN Cc1oc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)ccc2c(=O)c1-c1ccc(Br)cc1 ZINC000002403147 554186926 /nfs/dbraw/zinc/18/69/26/554186926.db2.gz ALMDLVMQLKXYMK-UHFFFAOYSA-N 0 0 480.270 5.658 50 5 JKBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc([C@@H](C)CC)cc2)c1=O ZINC000002405761 554188286 /nfs/dbraw/zinc/18/82/86/554188286.db2.gz WWYJADGNMIMWIG-SFHVURJKSA-N 0 0 469.589 5.532 50 5 JKBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c([N+](=O)[O-])c2)c1=O ZINC000002407366 554189507 /nfs/dbraw/zinc/18/95/07/554189507.db2.gz YOXGEYCNMNYOBD-LBPRGKRZSA-N 0 0 462.897 5.125 50 5 JKBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cc(Cl)ccc2Cl)c1=O ZINC000002409545 554190977 /nfs/dbraw/zinc/19/09/77/554190977.db2.gz QIFKTGWLSGYRIT-UHFFFAOYSA-N 0 0 468.344 5.017 50 5 JKBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(Br)c2)c1=O ZINC000002414530 554194208 /nfs/dbraw/zinc/19/42/08/554194208.db2.gz IYDAEBCASWOHIX-ZDUSSCGKSA-N 0 0 462.351 5.326 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC(F)(F)F)cc2)c1=O ZINC000002421606 554198767 /nfs/dbraw/zinc/19/87/67/554198767.db2.gz ACEKFZFNWZNCEL-UHFFFAOYSA-N 0 0 495.505 6.071 50 5 JKBARN CCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@H](C)CC)c3=O)cc1 ZINC000002427202 554202322 /nfs/dbraw/zinc/20/23/22/554202322.db2.gz SSPKZVJZKDYVGJ-MRXNPFEDSA-N 0 0 469.545 5.130 50 5 JKBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCCOCC)c3=O)cc1 ZINC000002437137 554208171 /nfs/dbraw/zinc/20/81/71/554208171.db2.gz SDCSVLGWQRDGDH-UHFFFAOYSA-N 0 0 469.589 5.361 50 5 JKBARN C[C@H]1CCc2sc3c(c2C1)c1ncnn1c1nnc(SCc2c(Cl)cccc2Cl)n31 ZINC000002445742 554213092 /nfs/dbraw/zinc/21/30/92/554213092.db2.gz TZBXGIGGIHUHDY-JTQLQIEISA-N 0 0 475.430 5.711 50 5 JKBARN CC(C)Cn1cc(OC(=O)c2ccc(F)cc2)c2c3nc4ccccc4n3c(-c3ccc(F)cc3)nc21 ZINC000002448849 554216060 /nfs/dbraw/zinc/21/60/60/554216060.db2.gz QSVBNXRZJABIDV-UHFFFAOYSA-N 0 0 496.517 6.658 50 5 JKBARN COc1ccc(-c2c(C)c3cc4c(C)c(-c5ccc(OC)cc5)c(=O)oc4cc3oc2=O)cc1 ZINC000002576898 554236937 /nfs/dbraw/zinc/23/69/37/554236937.db2.gz HVHLRIKXHIOVEA-UHFFFAOYSA-N 0 0 454.478 5.867 50 5 JKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c3cccc(C)c3n2)cc1 ZINC000002577067 554237012 /nfs/dbraw/zinc/23/70/12/554237012.db2.gz NPLJKHGKSAYAIE-UHFFFAOYSA-N 0 0 470.481 5.475 50 5 JKBARN CC(=O)Nc1ccc(-n2cc(-c3ccccc3)nc2Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000002584114 554237874 /nfs/dbraw/zinc/23/78/74/554237874.db2.gz OCAWCVDSEJXUSY-UHFFFAOYSA-N 0 0 475.486 5.465 50 5 JKBARN C[C@H]1CCCC[C@@H]1n1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1cccnc1 ZINC000002618155 554242526 /nfs/dbraw/zinc/24/25/26/554242526.db2.gz OFJUSEIUPROROF-YWZLYKJASA-N 0 0 467.551 5.158 50 5 JKBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000002618461 554243013 /nfs/dbraw/zinc/24/30/13/554243013.db2.gz WQEZIXNNHHJDDA-UHFFFAOYSA-N 0 0 491.887 5.324 50 5 JKBARN Cc1cccc(-n2c(S[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)nc3ccccc3c2=O)c1 ZINC000002624357 554248439 /nfs/dbraw/zinc/24/84/39/554248439.db2.gz RYDAOCVXSDYCOW-OAHLLOKOSA-N 0 0 494.960 5.375 50 5 JKBARN O=[N+]([O-])c1cc(CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)c2c(c1)COCO2 ZINC000002625962 554249697 /nfs/dbraw/zinc/24/96/97/554249697.db2.gz JIVWAIDJBWORMC-UHFFFAOYSA-N 0 0 464.478 5.140 50 5 JKBARN O=C(COC(=O)c1c2ccccc2cc2ccccc21)c1ccc(OC(F)F)cc1OC(F)F ZINC000002636440 554256871 /nfs/dbraw/zinc/25/68/71/554256871.db2.gz IIXSLABYXMOFMR-UHFFFAOYSA-N 0 0 472.390 6.236 50 5 JKBARN C[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002639500 554259172 /nfs/dbraw/zinc/25/91/72/554259172.db2.gz NVBXNVZRGMSHKJ-HNNXBMFYSA-N 0 0 491.960 5.887 50 5 JKBARN Cc1cc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c(C)n1CCc1ccc(Cl)cc1 ZINC000002647315 554264775 /nfs/dbraw/zinc/26/47/75/554264775.db2.gz UJJKQWYJDALMAX-UHFFFAOYSA-N 0 0 486.018 6.494 50 5 JKBARN O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cc(C(F)(F)F)ccc1Cl ZINC000002685260 554282678 /nfs/dbraw/zinc/28/26/78/554282678.db2.gz LFIGGCIVBYXFCX-UHFFFAOYSA-N 0 0 458.767 6.017 50 5 JKBARN COc1ccc(-n2c(=O)c3[nH]c4ccccc4c3nc2SCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002720796 554306425 /nfs/dbraw/zinc/30/64/25/554306425.db2.gz ZINSCDNQPRUBGQ-UHFFFAOYSA-N 0 0 458.499 5.076 50 5 JKBARN Cc1cccc(Oc2cc(NC(=O)c3cccc(Cn4cc([N+](=O)[O-])cn4)c3)cc([N+](=O)[O-])c2)c1 ZINC000002735361 554318882 /nfs/dbraw/zinc/31/88/82/554318882.db2.gz XZTZVMWSIUAUMK-UHFFFAOYSA-N 0 0 473.445 5.101 50 5 JKBARN Cc1cc(C)cc(Oc2cc(NC(=O)c3cccc(Cn4cc([N+](=O)[O-])cn4)c3)cc([N+](=O)[O-])c2)c1 ZINC000002735458 554318894 /nfs/dbraw/zinc/31/88/94/554318894.db2.gz BWBZAVKWWXILOZ-UHFFFAOYSA-N 0 0 487.472 5.409 50 5 JKBARN COC(=O)c1c(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CC[C@H](C(C)(C)C)C2 ZINC000002736802 554319619 /nfs/dbraw/zinc/31/96/19/554319619.db2.gz HBFPUAXYNGIBMI-NSHDSACASA-N 0 0 450.944 5.500 50 5 JKBARN Cc1ccc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc32)cc1[N+](=O)[O-] ZINC000002737300 554319947 /nfs/dbraw/zinc/31/99/47/554319947.db2.gz XYNSMIGEKQXYRY-UHFFFAOYSA-N 0 0 462.303 6.133 50 5 JKBARN CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])c2C(=O)OC)C1 ZINC000002742258 554322478 /nfs/dbraw/zinc/32/24/78/554322478.db2.gz ZIUILEVCJGYBHX-LBPRGKRZSA-N 0 0 464.971 5.890 50 5 JKBARN Cc1cccc(N2C(=O)c3cc(Br)ccc3N[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000002746761 554324682 /nfs/dbraw/zinc/32/46/82/554324682.db2.gz COESUJHIERENIJ-FQEVSTJZSA-N 0 0 472.726 6.090 50 5 JKBARN CCOC(=O)c1ccc(COC(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1 ZINC000002751350 554326640 /nfs/dbraw/zinc/32/66/40/554326640.db2.gz QUIPWNHXGUJDPZ-UHFFFAOYSA-N 0 0 455.850 5.574 50 5 JKBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2C)sc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000002758090 554329641 /nfs/dbraw/zinc/32/96/41/554329641.db2.gz BUATUOGMNFZDFD-UHFFFAOYSA-N 0 0 481.530 5.263 50 5 JKBARN CCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000002760079 554331148 /nfs/dbraw/zinc/33/11/48/554331148.db2.gz JKSVLZVPBRFWHM-UHFFFAOYSA-N 0 0 454.504 5.459 50 5 JKBARN CC[C@@H](C)c1ccc(-c2csc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)c2C(=O)OC)cc1 ZINC000002759973 554331160 /nfs/dbraw/zinc/33/11/60/554331160.db2.gz FMAZLFUNFFQLTN-OAHLLOKOSA-N 0 0 452.532 5.805 50 5 JKBARN O=C(COC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000002762308 554332218 /nfs/dbraw/zinc/33/22/18/554332218.db2.gz DSONHSPTXGTHQQ-UHFFFAOYSA-N 0 0 479.794 6.099 50 5 JKBARN O=C(COC(=O)c1ccccc1C(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002773064 554338211 /nfs/dbraw/zinc/33/82/11/554338211.db2.gz XBAHSGDFMASUJR-UHFFFAOYSA-N 0 0 499.906 6.186 50 5 JKBARN O=C(Nc1ccc(Br)c2cccnc12)c1ccc(COc2ccccc2[N+](=O)[O-])o1 ZINC000002785932 554344146 /nfs/dbraw/zinc/34/41/46/554344146.db2.gz OWTIQHXYFMEILM-UHFFFAOYSA-N 0 0 468.263 5.330 50 5 JKBARN CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6cc([N+](=O)[O-])cn6)o5)nc4c23)C1 ZINC000002798544 554351594 /nfs/dbraw/zinc/35/15/94/554351594.db2.gz LCJIVMKNOCBFDA-AWEZNQCLSA-N 0 0 491.577 5.293 50 5 JKBARN O=C(NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(Cl)cc1Cl ZINC000002810467 554360195 /nfs/dbraw/zinc/36/01/95/554360195.db2.gz CCNJPJYWPWTNBR-UHFFFAOYSA-N 0 0 453.332 5.152 50 5 JKBARN O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3F)nc2O1 ZINC000002822560 554364851 /nfs/dbraw/zinc/36/48/51/554364851.db2.gz XBZBVZXAUVOTCB-OAQYLSRUSA-N 0 0 461.478 5.381 50 5 JKBARN CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000002830026 554367707 /nfs/dbraw/zinc/36/77/07/554367707.db2.gz YHGHJRWUQFCUHL-UHFFFAOYSA-N 0 0 467.975 5.091 50 5 JKBARN CCOc1ccc(-c2csc(-c3cc4cc(Br)cc([N+](=O)[O-])c4oc3=O)n2)cc1 ZINC000002837288 554370874 /nfs/dbraw/zinc/37/08/74/554370874.db2.gz UHOFVYPWYQRAOF-UHFFFAOYSA-N 0 0 473.304 5.653 50 5 JKBARN O=[N+]([O-])c1cccc(-c2nnc(SCc3cccc(Br)c3)n2-c2ccccc2)c1 ZINC000002846744 554376341 /nfs/dbraw/zinc/37/63/41/554376341.db2.gz UGCLZKUTVDQANQ-UHFFFAOYSA-N 0 0 467.348 5.897 50 5 JKBARN Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)C=Cc1cccc([N+](=O)[O-])c1 ZINC000002847832 554376668 /nfs/dbraw/zinc/37/66/68/554376668.db2.gz AQWYRCGBEFNELC-ZRDIBKRKSA-N 0 0 474.567 5.706 50 5 JKBARN Cc1c(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)cccc1[N+](=O)[O-] ZINC000002852055 554379937 /nfs/dbraw/zinc/37/99/37/554379937.db2.gz DLCWVSDUVMNIIH-UHFFFAOYSA-N 0 0 474.542 5.962 50 5 JKBARN CC[C@H](C)c1ccc(NC(=S)Nc2cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c2)cc1 ZINC000002853011 554381008 /nfs/dbraw/zinc/38/10/08/554381008.db2.gz DMEZDPNDQLVFPU-LBPRGKRZSA-N 0 0 459.465 6.196 50 5 JKBARN CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cc([N+](=O)[O-])ccc1OC ZINC000002857750 554384353 /nfs/dbraw/zinc/38/43/53/554384353.db2.gz VOOJDYCMFNEJLK-UHFFFAOYSA-N 0 0 471.560 5.241 50 5 JKBARN COc1ccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2C2CCCCC2)cc1OC ZINC000002863255 554389833 /nfs/dbraw/zinc/38/98/33/554389833.db2.gz YIEGWDGDEPKNKM-UHFFFAOYSA-N 0 0 454.552 5.668 50 5 JKBARN COc1cccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccc(Cl)cc2)c1 ZINC000002865517 554391157 /nfs/dbraw/zinc/39/11/57/554391157.db2.gz QSJDBBXERQGQJU-UHFFFAOYSA-N 0 0 452.923 5.797 50 5 JKBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc([N+](=O)[O-])c1)N(c1cccc(C(F)(F)F)c1)C3=O ZINC000002870502 554395390 /nfs/dbraw/zinc/39/53/90/554395390.db2.gz HAXRFUQESQUTFL-QFIPXVFZSA-N 0 0 494.425 6.087 50 5 JKBARN Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002879770 554401418 /nfs/dbraw/zinc/40/14/18/554401418.db2.gz SIZTVBNSXDEYPM-UHFFFAOYSA-N 0 0 488.569 5.655 50 5 JKBARN Cc1cc2sc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)nc2cc1Cl ZINC000002879896 554401452 /nfs/dbraw/zinc/40/14/52/554401452.db2.gz RICIAMCMPYVVSF-UHFFFAOYSA-N 0 0 472.935 5.553 50 5 JKBARN O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002879954 554401700 /nfs/dbraw/zinc/40/17/00/554401700.db2.gz NSMLYYJQURKPNS-UHFFFAOYSA-N 0 0 467.437 6.106 50 5 JKBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1 ZINC000002884230 554405512 /nfs/dbraw/zinc/40/55/12/554405512.db2.gz GBSSGWMYBCZXKN-UHFFFAOYSA-N 0 0 451.482 5.618 50 5 JKBARN O=C(Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)c1cc2ncc(Br)cn2n1 ZINC000002884982 554405816 /nfs/dbraw/zinc/40/58/16/554405816.db2.gz DRZFTEHCCIOXLZ-UHFFFAOYSA-N 0 0 488.685 5.098 50 5 JKBARN O=C1c2ccc(-c3nc4cc([N+](=O)[O-])ccc4o3)cc2C(=O)N1c1ccccc1-c1ccccc1 ZINC000002896397 554409822 /nfs/dbraw/zinc/40/98/22/554409822.db2.gz XDCSYYABDSPZPL-UHFFFAOYSA-N 0 0 461.433 5.871 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1[N+](=O)[O-] ZINC000002983762 554418937 /nfs/dbraw/zinc/41/89/37/554418937.db2.gz NDGFZGGAAYIGRS-UHFFFAOYSA-N 0 0 496.932 5.582 50 5 JKBARN CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(Br)c(C)c4)nc3c2)cc1[N+](=O)[O-] ZINC000002984979 554419108 /nfs/dbraw/zinc/41/91/08/554419108.db2.gz SQRLQUDEOAUOKS-UHFFFAOYSA-N 0 0 496.317 6.125 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1[N+](=O)[O-] ZINC000002984868 554419171 /nfs/dbraw/zinc/41/91/71/554419171.db2.gz JLAXWVDMZRPBAK-UHFFFAOYSA-N 0 0 476.514 5.237 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1[N+](=O)[O-] ZINC000002985011 554419375 /nfs/dbraw/zinc/41/93/75/554419375.db2.gz ZKWMIORMFVBLMO-UHFFFAOYSA-N 0 0 476.514 5.237 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc1[N+](=O)[O-] ZINC000002985936 554419939 /nfs/dbraw/zinc/41/99/39/554419939.db2.gz YHIFSEPFEMBFMK-UHFFFAOYSA-N 0 0 478.555 5.397 50 5 JKBARN COc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1ccccc1F ZINC000002989067 554420326 /nfs/dbraw/zinc/42/03/26/554420326.db2.gz DEWFJBPYZMRYSF-YDZHTSKRSA-N 0 0 494.500 5.558 50 5 JKBARN O=c1cc(-c2ccccc2)c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2o1 ZINC000002995719 554421622 /nfs/dbraw/zinc/42/16/22/554421622.db2.gz RXSRRPUMURRTSZ-UHFFFAOYSA-N 0 0 461.779 6.833 50 5 JKBARN O=C(N[C@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000003122256 554426431 /nfs/dbraw/zinc/42/64/31/554426431.db2.gz KMISMZNCOBBJRK-GOSISDBHSA-N 0 0 497.791 5.161 50 5 JKBARN CCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(C)=C(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1 ZINC000003190583 554429337 /nfs/dbraw/zinc/42/93/37/554429337.db2.gz CGJAYMANLZQBIQ-UHFFFAOYSA-N 0 0 494.544 5.272 50 5 JKBARN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F ZINC000003199554 554429942 /nfs/dbraw/zinc/42/99/42/554429942.db2.gz AZXOQAHXDQIUAQ-DHZHZOJOSA-N 0 0 488.468 5.753 50 5 JKBARN O=C(Nc1nc(-c2cc(Cl)ccc2Cl)cs1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000003200397 554430425 /nfs/dbraw/zinc/43/04/25/554430425.db2.gz GLFWKTYMYUTIEE-UHFFFAOYSA-N 0 0 450.328 6.492 50 5 JKBARN Cc1c(Cl)cccc1-n1c(=O)c2ccccc2nc1SCC(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000003221171 554432502 /nfs/dbraw/zinc/43/25/02/554432502.db2.gz PGDCBURUSCHYPR-UHFFFAOYSA-N 0 0 494.960 5.295 50 5 JKBARN O=c1nc2n(c3scc(-c4ccccc4)c31)Cc1ccccc1[C@H]2Sc1ccccc1[N+](=O)[O-] ZINC000003227535 554433762 /nfs/dbraw/zinc/43/37/62/554433762.db2.gz FCFRWJMAGXAMCQ-HSZRJFAPSA-N 0 0 483.574 6.277 50 5 JKBARN CCOC(=O)c1c2cc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc2oc1-c1ccccc1 ZINC000003229832 554434326 /nfs/dbraw/zinc/43/43/26/554434326.db2.gz LLTDVAALNIELAN-UHFFFAOYSA-N 0 0 471.387 6.996 50 5 JKBARN Cc1ccc(C)c(-n2c(=O)c3c4c(sc3nc2SCc2cccc([N+](=O)[O-])c2)C[C@H](C)CC4)c1 ZINC000003268472 554439703 /nfs/dbraw/zinc/43/97/03/554439703.db2.gz AIJNVDNAALGHPT-MRXNPFEDSA-N 0 0 491.638 6.389 50 5 JKBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCCOc2cccc(Br)c2)n1 ZINC000003288416 554443824 /nfs/dbraw/zinc/44/38/24/554443824.db2.gz SFMFHBYDMAHFSA-UHFFFAOYSA-N 0 0 495.376 5.509 50 5 JKBARN Cc1c(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)cccc1[N+](=O)[O-] ZINC000003289668 554444115 /nfs/dbraw/zinc/44/41/15/554444115.db2.gz YHFDGYFBHJVLAW-UHFFFAOYSA-N 0 0 456.907 5.503 50 5 JKBARN CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1 ZINC000003298026 554446754 /nfs/dbraw/zinc/44/67/54/554446754.db2.gz VBDBKFKMFLNGBK-UHFFFAOYSA-N 0 0 478.570 5.730 50 5 JKBARN COc1ccccc1[C@@H]1c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2N=C2C(=O)Nc3ccccc3N21 ZINC000003309777 554448693 /nfs/dbraw/zinc/44/86/93/554448693.db2.gz NOFXNWQCWVRRGL-HSZRJFAPSA-N 0 0 480.484 5.339 50 5 JKBARN CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COc1ccccc1[N+](=O)[O-] ZINC000003308908 554448747 /nfs/dbraw/zinc/44/87/47/554448747.db2.gz KLTDFDYLRJDDFR-UHFFFAOYSA-N 0 0 460.895 5.171 50 5 JKBARN CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000003333031 554453128 /nfs/dbraw/zinc/45/31/28/554453128.db2.gz ZVBLRRYLRFFGBH-CAOOACKPSA-N 0 0 488.540 6.270 50 5 JKBARN CCOc1ccc(C2=N/C(=C\c3ccc(Oc4ccc(F)cc4)c([N+](=O)[O-])c3)C(=O)O2)cc1OCC ZINC000003361465 554458569 /nfs/dbraw/zinc/45/85/69/554458569.db2.gz TZDWAQSQJHWQKW-DEDYPNTBSA-N 0 0 492.459 5.668 50 5 JKBARN O=C(OCc1ccc(Cl)cc1Cl)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003361283 554458632 /nfs/dbraw/zinc/45/86/32/554458632.db2.gz DAHWHNHAKHFHTM-UHFFFAOYSA-N 0 0 464.688 6.143 50 5 JKBARN O=[N+]([O-])c1ccc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc(-c3ccccc3)c2c1 ZINC000003395419 554461512 /nfs/dbraw/zinc/46/15/12/554461512.db2.gz NMOUEAVFVRBPJF-UHFFFAOYSA-N 0 0 473.554 5.652 50 5 JKBARN CN(C)c1ccc([C@H](CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])c2c[nH]c3ccccc32)cc1 ZINC000003433216 554463801 /nfs/dbraw/zinc/46/38/01/554463801.db2.gz UOAGCKSHYBIKCS-IGVGMEOHSA-N 0 0 454.530 5.104 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2C)cc1[N+](=O)[O-] ZINC000003770764 554470144 /nfs/dbraw/zinc/47/01/44/554470144.db2.gz BSDDVSWHGMLFBT-UHFFFAOYSA-N 0 0 476.514 5.237 50 5 JKBARN COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-] ZINC000004122549 554474767 /nfs/dbraw/zinc/47/47/67/554474767.db2.gz CDMNGCCJZUVSMD-UHFFFAOYSA-N 0 0 464.528 5.007 50 5 JKBARN CCOC(=O)c1c2ccc3ccc4cccnc4c3n2c(C(=O)c2ccc(F)cc2)c1C(=O)OCC ZINC000004542987 554478428 /nfs/dbraw/zinc/47/84/28/554478428.db2.gz YGIFPAOOGPXLLR-UHFFFAOYSA-N 0 0 484.483 5.364 50 5 JKBARN O=[N+]([O-])c1cccc(-c2[nH]c(-c3ccc(Br)cc3)nc2-c2ccc(Br)cc2)c1 ZINC000005297798 554488073 /nfs/dbraw/zinc/48/80/73/554488073.db2.gz OFXKIODYRULBAB-UHFFFAOYSA-N 0 0 499.162 6.844 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)N(CCCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000006142225 554508493 /nfs/dbraw/zinc/50/84/93/554508493.db2.gz ZCPKJBLUVKYQFR-UHFFFAOYSA-N 0 0 492.919 5.363 50 5 JKBARN O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1 ZINC000006143798 554509530 /nfs/dbraw/zinc/50/95/30/554509530.db2.gz OKTPKMIXHGAVLN-UHFFFAOYSA-N 0 0 481.255 5.759 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c(=O)n1CCC(C)C ZINC000006150809 554512149 /nfs/dbraw/zinc/51/21/49/554512149.db2.gz HUZGUVKHHRQJHA-UHFFFAOYSA-N 0 0 490.405 5.655 50 5 JKBARN O=C(c1ccc2c(c1)C(=O)N(c1ccc(-c3nc4ccccc4[nH]3)cc1)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000006446919 554541269 /nfs/dbraw/zinc/54/12/69/554541269.db2.gz ZSYAVBHIMLYGDP-UHFFFAOYSA-N 0 0 488.459 5.170 50 5 JKBARN COc1cc(-c2nc(-c3ccccc3)c(-c3ccc(Br)cc3)[nH]2)c([N+](=O)[O-])cc1OC ZINC000006458874 554541978 /nfs/dbraw/zinc/54/19/78/554541978.db2.gz SGBHMHOYOPKVBH-UHFFFAOYSA-N 0 0 480.318 6.099 50 5 JKBARN CC1=CC(C)(C)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc21 ZINC000006461746 554542671 /nfs/dbraw/zinc/54/26/71/554542671.db2.gz HSNUYQBLUWFKOG-UHFFFAOYSA-N 0 0 487.468 5.565 50 5 JKBARN CCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)C[C@@H]1C ZINC000006471756 554543229 /nfs/dbraw/zinc/54/32/29/554543229.db2.gz NCHNEVSGMLXTGB-KDYSTLNUSA-N 0 0 485.584 6.688 50 5 JKBARN COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)o2)c(C)c1 ZINC000008384011 554567368 /nfs/dbraw/zinc/56/73/68/554567368.db2.gz PWJBSRAEBIEYBI-CIAFOILYSA-N 0 0 478.482 5.186 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2[C@H]3C(c4ccc(Br)cc4)=Nc4ccc([N+](=O)[O-])cc4N23)cc1 ZINC000008398019 554572917 /nfs/dbraw/zinc/57/29/17/554572917.db2.gz ILALARCXWHALIM-YHNKWQPZSA-N 0 0 465.263 5.330 50 5 JKBARN Cc1c([C@H](Nc2ccc3ccccc3c2)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000008403721 554576734 /nfs/dbraw/zinc/57/67/34/554576734.db2.gz SXUOFFFTPBJLMN-HHHXNRCGSA-N 0 0 464.525 5.747 50 5 JKBARN S=c1[nH]nc2c3sc4nc5c(c(-c6ccc(Cl)cc6)c4c3ncn12)CCc1sccc1-5 ZINC000008411744 554577604 /nfs/dbraw/zinc/57/76/04/554577604.db2.gz MCCLCRZJPBKRMD-UHFFFAOYSA-N 0 0 478.027 6.697 50 5 JKBARN O=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000008424907 554579956 /nfs/dbraw/zinc/57/99/56/554579956.db2.gz PSRYNXHIEYOATG-XKZIYDEJSA-N 0 0 481.420 5.793 50 5 JKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000008426604 554581584 /nfs/dbraw/zinc/58/15/84/554581584.db2.gz NGCQRGOEMLXJDY-JTHBVZDNSA-N 0 0 454.313 6.318 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 ZINC000008426617 554581839 /nfs/dbraw/zinc/58/18/39/554581839.db2.gz KVACZBGSJDFHSI-UNMCSNQZSA-N 0 0 484.737 6.253 50 5 JKBARN O=C(c1ccccc1)N1C[C@H](COc2ccccc2)O[C@@H](c2c3ccccc3cc3ccccc32)O1 ZINC000008426755 554582006 /nfs/dbraw/zinc/58/20/06/554582006.db2.gz HIMULLSYBMRHCC-MXBOTTGLSA-N 0 0 475.544 6.543 50 5 JKBARN O=C(c1ccccc1)N1C[C@@H](COc2ccccc2)O[C@@H](c2c3ccccc3cc3ccccc32)O1 ZINC000008426757 554582058 /nfs/dbraw/zinc/58/20/58/554582058.db2.gz HIMULLSYBMRHCC-SUYBVONHSA-N 0 0 475.544 6.543 50 5 JKBARN CC[C@@H]1CCc2c(sc3nc(Sc4ccc([N+](=O)[O-])cn4)n(-c4ccccc4)c(=O)c23)C1 ZINC000008427596 554582935 /nfs/dbraw/zinc/58/29/35/554582935.db2.gz YGQSBKVPAXEVKK-CQSZACIVSA-N 0 0 464.572 5.417 50 5 JKBARN COc1ccc(C(=O)Nc2ccc3oc4ccc(NC(=O)c5ccc(OC)cc5)cc4c(=O)c3c2)cc1 ZINC000008431071 554584122 /nfs/dbraw/zinc/58/41/22/554584122.db2.gz ONMRKPWLMRMDPP-UHFFFAOYSA-N 0 0 494.503 5.468 50 5 JKBARN Cc1ccc(OP(=O)(Oc2ccc(C)cc2)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000008434782 554586995 /nfs/dbraw/zinc/58/69/95/554586995.db2.gz KNJRCWIZKSHPOC-UHFFFAOYSA-N 0 0 467.462 5.600 50 5 JKBARN O=[N+]([O-])c1cccc(-c2[nH]c(-c3ccc(Br)c([N+](=O)[O-])c3)nc2-c2ccccc2)c1 ZINC000008435337 554587438 /nfs/dbraw/zinc/58/74/38/554587438.db2.gz BAZRDGWJHVSSQQ-UHFFFAOYSA-N 0 0 465.263 5.990 50 5 JKBARN COC(=O)CCCCCCCCCCNC(=O)c1ccc(C)c(OCc2ccccc2)c1[N+](=O)[O-] ZINC000008442330 554591847 /nfs/dbraw/zinc/59/18/47/554591847.db2.gz VYEPJLOWRSUCKT-UHFFFAOYSA-N 0 0 484.593 5.896 50 5 JKBARN Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)COc1c(C)cc(Br)cc1Br ZINC000008443233 554592956 /nfs/dbraw/zinc/59/29/56/554592956.db2.gz QNMBBSRHVVRTDK-UHFFFAOYSA-N 0 0 492.551 5.408 50 5 JKBARN CN(C)p1oc2ccc3cccc(op(N(C)C)oc4cccc5ccc(cc54)o1)c3c2 ZINC000008444560 554594252 /nfs/dbraw/zinc/59/42/52/554594252.db2.gz XZPWORLCVFCHLF-UHFFFAOYSA-N 0 0 466.414 7.851 50 5 JKBARN O=[N+]([O-])c1ccc2c(c1)C(=C(N1CCCCC1)N1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2 ZINC000008448369 554595638 /nfs/dbraw/zinc/59/56/38/554595638.db2.gz NRQLGAYYWWYLGZ-UHFFFAOYSA-N 0 0 479.493 5.080 50 5 JKBARN O=C(Nc1nnc(CCSc2cc(Cl)ccc2Cl)s1)c1ccc([N+](=O)[O-])cc1 ZINC000008450136 554596214 /nfs/dbraw/zinc/59/62/14/554596214.db2.gz ZXUIPAUUWPIWPQ-UHFFFAOYSA-N 0 0 455.348 5.340 50 5 JKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000008450172 554596240 /nfs/dbraw/zinc/59/62/40/554596240.db2.gz RXMDQFRLQSORPD-WSCWJOSJSA-N 0 0 467.518 5.252 50 5 biogenic JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc21 ZINC000008455697 554599861 /nfs/dbraw/zinc/59/98/61/554599861.db2.gz ONFSHKCLEISIFG-UHFFFAOYSA-N 0 0 468.296 6.378 50 5 JKBARN Cc1ccc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000008456174 554600221 /nfs/dbraw/zinc/60/02/21/554600221.db2.gz ALXQWYGVKUDIKL-UHFFFAOYSA-N 0 0 462.303 6.133 50 5 JKBARN CC(C)(C)c1ccc(-c2nnc(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2-c2ccccc2)cc1 ZINC000008742267 554644847 /nfs/dbraw/zinc/64/48/47/554644847.db2.gz XYMVOVYDJXXBOW-UHFFFAOYSA-N 0 0 475.530 6.199 50 5 JKBARN CCc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2Cl)c3=O)cc1 ZINC000008744324 554647450 /nfs/dbraw/zinc/64/74/50/554647450.db2.gz LGZOEJJMEUWIGO-UHFFFAOYSA-N 0 0 465.944 5.548 50 5 JKBARN CC(C)COc1ccc(CNc2ncnc(NCc3ccc(OCC(C)C)cc3)c2[N+](=O)[O-])cc1 ZINC000008767742 554668423 /nfs/dbraw/zinc/66/84/23/554668423.db2.gz WYNOVVSCBWUZFK-UHFFFAOYSA-N 0 0 479.581 5.679 50 5 JKBARN O=[N+]([O-])c1ccc(C(Cc2ccccc2)(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000008780985 554677833 /nfs/dbraw/zinc/67/78/33/554677833.db2.gz AIWTYTYALGCQLP-UHFFFAOYSA-N 0 0 457.551 5.749 50 5 JKBARN COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc21 ZINC000008783628 554680494 /nfs/dbraw/zinc/68/04/94/554680494.db2.gz BXVBOZPSQUYZTG-UHFFFAOYSA-N 0 0 497.935 5.285 50 5 biogenic,in-vitro JKBARN C=Cc1ccc(COc2ccc3c(c2)c2ccnc4c2n3c(=O)c2c4ccc(OC)c2OC)cc1 ZINC000008792144 554685344 /nfs/dbraw/zinc/68/53/44/554685344.db2.gz JLVHBBNTVSJTHN-UHFFFAOYSA-N 0 0 462.505 5.831 50 5 biogenic JKBARN COc1ccc2c3ncc(-c4c(F)cccc4Cl)c4c5ccccc5n(c43)c(=O)c2c1OC ZINC000008792285 554685516 /nfs/dbraw/zinc/68/55/16/554685516.db2.gz WXCAMGNNGCBJMX-UHFFFAOYSA-N 0 0 458.876 6.069 50 5 biogenic JKBARN C[C@@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCCCc1ccccc1 ZINC000008792214 554685518 /nfs/dbraw/zinc/68/55/18/554685518.db2.gz PIHNWVVJBDGPAW-LJQANCHMSA-N 0 0 475.548 5.108 50 5 biogenic JKBARN COc1ccc2c3nccc4c5cc(OC/C=C/c6ccccc6)ccc5n(c43)c(=O)c2c1OC ZINC000008792397 554686031 /nfs/dbraw/zinc/68/60/31/554686031.db2.gz CPRKDGFSPYGGOZ-RMKNXTFCSA-N 0 0 462.505 5.701 50 5 biogenic JKBARN Cc1cccc(NC(=O)c2cc([N+](=O)[O-])c(Nc3ccc(Oc4ccccc4)cc3)c([N+](=O)[O-])c2)c1 ZINC000008809818 554688921 /nfs/dbraw/zinc/68/89/21/554688921.db2.gz HOEMZQWWQUNXCS-UHFFFAOYSA-N 0 0 484.468 6.600 50 5 JKBARN O=C(Nc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1ccc(Oc2ccccc2)cc1 ZINC000008809819 554688926 /nfs/dbraw/zinc/68/89/26/554688926.db2.gz NGFVUNFTUXXQEX-UHFFFAOYSA-N 0 0 470.441 6.291 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN(c3nc4ccc(Br)cc4c(-c4ccccc4)n3)CC2)cc1 ZINC000008817378 554700160 /nfs/dbraw/zinc/70/01/60/554700160.db2.gz GCDDAZDSKGTHMM-UHFFFAOYSA-N 0 0 490.361 5.294 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(C)cc2)c(=O)n1Cc1ccc(Cl)cc1 ZINC000008836050 554735584 /nfs/dbraw/zinc/73/55/84/554735584.db2.gz CSTTZYGKSSETQR-UHFFFAOYSA-N 0 0 493.998 5.915 50 5 JKBARN COc1cc(OC)c(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3nc4ccccc4nc32)cc1Cl ZINC000008836489 554736298 /nfs/dbraw/zinc/73/62/98/554736298.db2.gz AIZJUJHAHPTTIP-UHFFFAOYSA-N 0 0 461.865 5.215 50 5 JKBARN COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 ZINC000008836551 554736609 /nfs/dbraw/zinc/73/66/09/554736609.db2.gz VNLGKTVCIIXHRS-QORCZRPOSA-N 0 0 460.917 5.245 50 5 JKBARN CCCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@@H](C)CC)c3=O)cc1 ZINC000008836796 554737045 /nfs/dbraw/zinc/73/70/45/554737045.db2.gz WLMISEYYUBWHCB-KRWDZBQOSA-N 0 0 483.572 5.520 50 5 JKBARN Cc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(C)cc2)c3=O)cc1 ZINC000008836758 554737059 /nfs/dbraw/zinc/73/70/59/554737059.db2.gz QEQSVURKWTZXBL-UHFFFAOYSA-N 0 0 459.553 5.316 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c1 ZINC000008836997 554737338 /nfs/dbraw/zinc/73/73/38/554737338.db2.gz NIDDOFJRFLLDEL-UNMCSNQZSA-N 0 0 474.731 6.797 50 5 JKBARN Fc1ccccc1COc1ccc(-c2cc(-c3ccccc3)c3c(ccc4ccccc43)n2)cc1 ZINC000008846672 554745511 /nfs/dbraw/zinc/74/55/11/554745511.db2.gz LXPLMTNMGVSYFZ-UHFFFAOYSA-N 0 0 455.532 8.440 50 5 JKBARN CCOC(=O)Cn1c(SCc2ccc([N+](=O)[O-])cc2)nc(-c2ccccc2)c1-c1ccccc1 ZINC000008857064 554753437 /nfs/dbraw/zinc/75/34/37/554753437.db2.gz SMFWZDLXINYISU-UHFFFAOYSA-N 0 0 473.554 5.981 50 5 JKBARN Cc1ccc(C(=O)Oc2cn(CC(C)C)c3nc(-c4ccc(C)cc4)n4c5ccccc5nc4c23)cc1 ZINC000008871198 554766336 /nfs/dbraw/zinc/76/63/36/554766336.db2.gz XQGAEFGXZMLRCF-UHFFFAOYSA-N 0 0 488.591 6.996 50 5 JKBARN O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000008872048 554768129 /nfs/dbraw/zinc/76/81/29/554768129.db2.gz WPMXYBFDGMHZNF-UHFFFAOYSA-N 0 0 474.454 5.110 50 5 JKBARN O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000008892439 554780615 /nfs/dbraw/zinc/78/06/15/554780615.db2.gz QZHNVKKLGLSTTF-UHFFFAOYSA-N 0 0 470.451 5.193 50 5 JKBARN Cc1cc(C(=O)Nc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)cs2)ccc1[N+](=O)[O-] ZINC000008895436 554785118 /nfs/dbraw/zinc/78/51/18/554785118.db2.gz LWCSIBOQNJUJPB-UHFFFAOYSA-N 0 0 458.499 5.531 50 5 JKBARN O=c1oc2ccc3ccccc3c2cc1-c1nnc(Nc2ccccc2Br)s1 ZINC000008916913 554811459 /nfs/dbraw/zinc/81/14/59/554811459.db2.gz ZSLOFCZPHZRATB-UHFFFAOYSA-N 0 0 450.317 5.971 50 5 JKBARN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1 ZINC000008919633 554816455 /nfs/dbraw/zinc/81/64/55/554816455.db2.gz MXNCFJFGMMLGBA-FPTDNZKUSA-N 0 0 465.575 6.886 50 5 JKBARN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc(C)cc4[N+](=O)[O-])o2)N3)C1 ZINC000008920420 554817201 /nfs/dbraw/zinc/81/72/01/554817201.db2.gz OCDFSYPDVNOFSP-NPMXOYFQSA-N 0 0 479.602 7.195 50 5 JKBARN COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([N+](=O)[O-])cc4Cl)cc3N2)cc1 ZINC000008926500 554823220 /nfs/dbraw/zinc/82/32/20/554823220.db2.gz QSIGKWVZYKSRDF-WMZOPIPTSA-N 0 0 495.845 5.366 50 5 JKBARN CC(C)CCN1c2cc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2OCC(C)(C)C1=O ZINC000008959986 554837449 /nfs/dbraw/zinc/83/74/49/554837449.db2.gz DOOVKPBELOJPGG-UHFFFAOYSA-N 0 0 459.930 5.298 50 5 JKBARN Cc1cc(N2C(=O)c3oc4c(Cl)cc(Cl)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000008969883 554843604 /nfs/dbraw/zinc/84/36/04/554843604.db2.gz LJGHXTRSZYJMNR-KRWDZBQOSA-N 0 0 472.240 5.054 50 5 JKBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)CCc4ccccc4)c3)CC2)cc1 ZINC000008984593 554848358 /nfs/dbraw/zinc/84/83/58/554848358.db2.gz JANVPIHSYYWVDF-QFIPXVFZSA-N 0 0 472.589 5.299 50 5 JKBARN CC(C)C(=O)N1c2ccccc2[C@H](N(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)C[C@@H]1C ZINC000008989884 554851372 /nfs/dbraw/zinc/85/13/72/554851372.db2.gz YEHSVVFJTJUQOG-UQBPGWFLSA-N 0 0 457.530 5.764 50 5 JKBARN COc1cc(-c2nc3oc4ccc(Cl)cc4c(=O)c3c3nc4ccccc4n32)cc(OC)c1OC ZINC000009002139 554859420 /nfs/dbraw/zinc/85/94/20/554859420.db2.gz VBBPLRBPIQXTCW-UHFFFAOYSA-N 0 0 487.899 5.488 50 5 JKBARN Cc1ccc(-c2nn3c4ccc(NC(=O)c5ccc([N+](=O)[O-])cc5)cc4nc3c3ccccc32)cc1 ZINC000009007920 554861600 /nfs/dbraw/zinc/86/16/00/554861600.db2.gz KPSZVHICVGGJMV-UHFFFAOYSA-N 0 0 473.492 6.172 50 5 JKBARN Cc1cccc2oc3cc(NCCN4CCC(C)CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 ZINC000009010112 554863797 /nfs/dbraw/zinc/86/37/97/554863797.db2.gz VMCOOQSXSFOZNB-UHFFFAOYSA-N 0 0 467.569 5.393 50 5 JKBARN COC(=O)c1c2nc3ccccc3nc2n2c1nc(O)c1c3c(sc12)C[C@H](c1ccccc1)CC3 ZINC000009013855 554865221 /nfs/dbraw/zinc/86/52/21/554865221.db2.gz ZRMIUJNQZMBLKQ-OAHLLOKOSA-N 0 0 480.549 5.410 50 5 JKBARN CSc1ccc([C@H]2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)cc1 ZINC000009015629 554865788 /nfs/dbraw/zinc/86/57/88/554865788.db2.gz WIEPPZOHANJRBY-QHCPKHFHSA-N 0 0 496.552 6.052 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 ZINC000009035807 554868778 /nfs/dbraw/zinc/86/87/78/554868778.db2.gz FWZUSTZZDBZAGA-UHFFFAOYSA-N 0 0 496.232 5.882 50 5 JKBARN CC1=NN(c2ccccc2)[C@]2(SC(c3ccc([N+](=O)[O-])cc3)=NN2c2ccccc2)c2ccccc21 ZINC000009046324 554870509 /nfs/dbraw/zinc/87/05/09/554870509.db2.gz XLSSRPLBQGTYMQ-MUUNZHRXSA-N 0 0 491.576 6.565 50 5 JKBARN CC1=NN(c2ccccc2)[C@@]2(SC(c3ccc([N+](=O)[O-])cc3)=NN2c2ccccc2)c2ccccc21 ZINC000009046323 554870523 /nfs/dbraw/zinc/87/05/23/554870523.db2.gz XLSSRPLBQGTYMQ-NDEPHWFRSA-N 0 0 491.576 6.565 50 5 JKBARN COc1ccccc1C(=O)Nc1ccc2c(c1)nc1c3ccccc3c(-c3ccc(C)cc3)nn21 ZINC000009057653 554876707 /nfs/dbraw/zinc/87/67/07/554876707.db2.gz SDGNMCQLOSUSKG-UHFFFAOYSA-N 0 0 458.521 6.272 50 5 JKBARN Cc1ccc(-c2nn3c4ccc(NC(=O)c5ccccc5Cl)cc4nc3c3ccccc32)cc1 ZINC000009057676 554876719 /nfs/dbraw/zinc/87/67/19/554876719.db2.gz IDKGIAIYHKBZBA-UHFFFAOYSA-N 0 0 462.940 6.917 50 5 JKBARN CCOC(=O)c1c2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)ccc2oc1-c1ccc(OC)cc1 ZINC000009065295 554885240 /nfs/dbraw/zinc/88/52/40/554885240.db2.gz XYPXFBKSVZOWAH-UHFFFAOYSA-N 0 0 461.426 5.413 50 5 JKBARN Cc1ccc(-c2nn3c4ccc(NC(=O)/C=C/c5ccccc5)cc4nc3c3ccccc32)cc1 ZINC000009067512 554885970 /nfs/dbraw/zinc/88/59/70/554885970.db2.gz KOWNOWAHUIQJFJ-QGOAFFKASA-N 0 0 454.533 6.663 50 5 JKBARN COc1cc(OC)c(-c2nc(-c3ccccc3)c(-c3cc([N+](=O)[O-])ccc3C)[nH]2)cc1Br ZINC000009108909 554897478 /nfs/dbraw/zinc/89/74/78/554897478.db2.gz JGVXHGRKHMPTNO-UHFFFAOYSA-N 0 0 494.345 6.407 50 5 JKBARN CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000009109320 554897741 /nfs/dbraw/zinc/89/77/41/554897741.db2.gz OBLXETFMZMABFM-JOCHJYFZSA-N 0 0 499.504 5.459 50 5 JKBARN COc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)[nH]2)c(OC)c1C ZINC000009110904 554898572 /nfs/dbraw/zinc/89/85/72/554898572.db2.gz MAEDAMRBPAGTBB-UHFFFAOYSA-N 0 0 491.547 7.312 50 5 JKBARN CCCCCC(=O)Oc1cn(CCCCC)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009123953 554914660 /nfs/dbraw/zinc/91/46/60/554914660.db2.gz GTJFSSSEOLAFPD-UHFFFAOYSA-N 0 0 462.638 7.246 50 5 JKBARN CCCCC(=O)Oc1cn(Cc2ccccc2Cl)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009124131 554915042 /nfs/dbraw/zinc/91/50/42/554915042.db2.gz HJSUMBGMFHZLGM-UHFFFAOYSA-N 0 0 489.019 6.977 50 5 JKBARN CCCCCC(=O)Oc1cn(C2CCCCC2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009124337 554915499 /nfs/dbraw/zinc/91/54/99/554915499.db2.gz SWMLBKQYXZYLCT-UHFFFAOYSA-N 0 0 474.649 7.561 50 5 JKBARN COc1cc(C(=O)OCC(=O)Nc2ccccc2C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000009126550 554920502 /nfs/dbraw/zinc/92/05/02/554920502.db2.gz BOERZSMKXBFXFC-UHFFFAOYSA-N 0 0 470.865 5.153 50 5 JKBARN COCCN(C(=O)c1ccccc1C(F)(F)F)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000009128481 554925435 /nfs/dbraw/zinc/92/54/35/554925435.db2.gz SRCKABYIMSPFJC-UHFFFAOYSA-N 0 0 451.426 5.030 50 5 JKBARN CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1ccccc1c2=O ZINC000009128873 554926206 /nfs/dbraw/zinc/92/62/06/554926206.db2.gz WXQLHVWUHGBVLU-FQEVSTJZSA-N 0 0 475.497 5.042 50 5 JKBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000009138486 554933884 /nfs/dbraw/zinc/93/38/84/554933884.db2.gz YZTABPGTFACYNM-UHFFFAOYSA-N 0 0 494.356 5.369 50 5 JKBARN O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009141235 554935018 /nfs/dbraw/zinc/93/50/18/554935018.db2.gz HJQFMQNAOGCCTM-UHFFFAOYSA-N 0 0 483.912 5.366 50 5 JKBARN COc1ccc(OCc2nnc(SCC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2-c2ccccc2)cc1 ZINC000009146782 554937091 /nfs/dbraw/zinc/93/70/91/554937091.db2.gz CXWZVGOBLDYKJX-UHFFFAOYSA-N 0 0 490.541 5.047 50 5 JKBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCC(C)C)c3=O)cc1 ZINC000009160977 554950030 /nfs/dbraw/zinc/95/00/30/554950030.db2.gz MXSRAYHEKVKGBH-UHFFFAOYSA-N 0 0 453.590 5.981 50 5 JKBARN CC(C)C(=O)N1c2ccccc2[C@H](N(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)C[C@H]1C ZINC000009186788 554959120 /nfs/dbraw/zinc/95/91/20/554959120.db2.gz YEHSVVFJTJUQOG-KBMIEXCESA-N 0 0 457.530 5.764 50 5 JKBARN CC1CCN(c2ccc(C(=O)Nc3ccc4oc(-c5ccncc5)nc4c3)cc2[N+](=O)[O-])CC1 ZINC000009192641 554965809 /nfs/dbraw/zinc/96/58/09/554965809.db2.gz CYICUILUMRBQSQ-UHFFFAOYSA-N 0 0 457.490 5.287 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1 ZINC000009209923 554979314 /nfs/dbraw/zinc/97/93/14/554979314.db2.gz NEQWCIJYNLWUAJ-CVDCTZTESA-N 0 0 494.301 5.328 50 5 JKBARN O=c1cc(CSc2nnc(CN3CCCC3)n2-c2ccccc2)c2c(ccc3ccccc32)o1 ZINC000009220559 554989590 /nfs/dbraw/zinc/98/95/90/554989590.db2.gz ARJQLEQXCKVNEW-UHFFFAOYSA-N 0 0 468.582 5.415 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1cc2nn(-c3ccccc3)nc2cc1Cl ZINC000009226423 554999283 /nfs/dbraw/zinc/99/92/83/554999283.db2.gz LOLNBSYDSIOBRF-ACCUITESSA-N 0 0 485.887 5.894 50 5 JKBARN O=C1S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000009232797 555005311 /nfs/dbraw/zinc/00/53/11/555005311.db2.gz QRBYDMKZJZEZTC-LPYMAVHISA-N 0 0 480.929 6.064 50 5 JKBARN O=C1S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1Cc1ccc2ccccc2c1 ZINC000009232978 555005512 /nfs/dbraw/zinc/00/55/12/555005512.db2.gz FXTOWDBLEZWXCY-OEAKJJBVSA-N 0 0 456.479 6.245 50 5 JKBARN O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009235108 555008755 /nfs/dbraw/zinc/00/87/55/555008755.db2.gz UGJNQJTVIXBZJQ-UHFFFAOYSA-N 0 0 479.949 5.151 50 5 JKBARN CCCCC(=O)Oc1cn(C2CCCCCC2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009243090 555017820 /nfs/dbraw/zinc/01/78/20/555017820.db2.gz CZHBVVKZNPPFEF-UHFFFAOYSA-N 0 0 460.622 7.171 50 5 JKBARN COc1ccc(Cn2cc(OC(=O)CC(C)C)c3c4nc5ccccc5n4c(CC(C)C)nc32)cc1 ZINC000009243150 555018226 /nfs/dbraw/zinc/01/82/26/555018226.db2.gz FDAJTPMHACMIFC-UHFFFAOYSA-N 0 0 484.600 6.044 50 5 JKBARN CC(C)C(=O)Oc1cn(-c2ccc(F)c(Cl)c2)c2nc(C(C)C)n3c4ccccc4nc3c12 ZINC000009243146 555018227 /nfs/dbraw/zinc/01/82/27/555018227.db2.gz FOFAASONTKVRQI-UHFFFAOYSA-N 0 0 464.928 6.304 50 5 JKBARN CCCCC(=O)Oc1cn(-c2ccc(OC)cc2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009243413 555018404 /nfs/dbraw/zinc/01/84/04/555018404.db2.gz HTDJRUGRXAKTHA-UHFFFAOYSA-N 0 0 470.573 6.273 50 5 JKBARN C[C@H](OC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009245035 555020669 /nfs/dbraw/zinc/02/06/69/555020669.db2.gz OHALFYKBEXUJOA-ZDUSSCGKSA-N 0 0 499.401 5.606 50 5 JKBARN O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000009281063 555049976 /nfs/dbraw/zinc/04/99/76/555049976.db2.gz MBSRSHGEFKDUMZ-UHFFFAOYSA-N 0 0 470.765 5.732 50 5 JKBARN COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009288970 555062898 /nfs/dbraw/zinc/06/28/98/555062898.db2.gz QHTACXMXULEXMG-PKTZIBPZSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccccc1[C@H]1C[C@H](c2ccc(Cl)cc2)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ncnn21 ZINC000009289052 555063124 /nfs/dbraw/zinc/06/31/24/555063124.db2.gz RSPBVFAWBFJCEW-FGZHOGPDSA-N 0 0 489.919 5.230 50 5 JKBARN CCCCC(=O)Oc1cn(-c2cc(C)cc(C)c2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009292833 555067869 /nfs/dbraw/zinc/06/78/69/555067869.db2.gz JOWIINCMGUEJBO-UHFFFAOYSA-N 0 0 468.601 6.881 50 5 JKBARN CCCC(=O)Oc1cn(Cc2ccccc2Cl)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009293025 555068114 /nfs/dbraw/zinc/06/81/14/555068114.db2.gz GVUFXOVRAFPQRZ-UHFFFAOYSA-N 0 0 460.965 6.197 50 5 JKBARN CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000009296160 555072679 /nfs/dbraw/zinc/07/26/79/555072679.db2.gz STWJSNQZDJWMQV-IWIPYMOSSA-N 0 0 474.586 5.330 50 5 JKBARN COc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1Br ZINC000009312581 555088777 /nfs/dbraw/zinc/08/87/77/555088777.db2.gz UDBLAXUEZKDELD-UHFFFAOYSA-N 0 0 468.716 5.395 50 5 JKBARN Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009316886 555091985 /nfs/dbraw/zinc/09/19/85/555091985.db2.gz WVZOLWWHLXNBKL-UHFFFAOYSA-N 0 0 469.284 5.220 50 5 JKBARN COc1ccc(C)c2sc(N(Cc3ccncc3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc21 ZINC000009317694 555092812 /nfs/dbraw/zinc/09/28/12/555092812.db2.gz ACOZHNDUSIUGKE-VQHVLOKHSA-N 0 0 460.515 5.163 50 5 JKBARN Cc1cc2nc(N(Cc3cccnc3)C(=O)c3cc([N+](=O)[O-])ccc3Cl)sc2cc1C ZINC000009323469 555096572 /nfs/dbraw/zinc/09/65/72/555096572.db2.gz BLXIIXZYKYLLQW-UHFFFAOYSA-N 0 0 452.923 5.717 50 5 JKBARN COc1c(C)cccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@H](C)c3ccccc3)c2)CC1 ZINC000009334198 555101935 /nfs/dbraw/zinc/10/19/35/555101935.db2.gz VVGKONCPEHKQDP-HXUWFJFHSA-N 0 0 474.561 5.047 50 5 JKBARN C[C@@H](c1nnc(SCc2cc(=O)oc3ccc4ccccc4c23)n1-c1ccccc1)N1CCCCC1 ZINC000009338643 555107136 /nfs/dbraw/zinc/10/71/36/555107136.db2.gz QAJYUFLAQXVNKP-FQEVSTJZSA-N 0 0 496.636 6.366 50 5 JKBARN Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)o1 ZINC000009354477 555118363 /nfs/dbraw/zinc/11/83/63/555118363.db2.gz WZEAJZSZMAXYGL-WIYYLYMNSA-N 0 0 454.280 5.501 50 5 JKBARN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)o1 ZINC000009354476 555118394 /nfs/dbraw/zinc/11/83/94/555118394.db2.gz WZEAJZSZMAXYGL-GHTZIAJQSA-N 0 0 454.280 5.501 50 5 JKBARN O=C(Nc1nc(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cs1)c1ccc([N+](=O)[O-])cc1 ZINC000009354730 555119150 /nfs/dbraw/zinc/11/91/50/555119150.db2.gz AYTZWBNCYCHLIU-UHFFFAOYSA-N 0 0 489.469 5.131 50 5 JKBARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1c1ccccc1 ZINC000009373663 555135620 /nfs/dbraw/zinc/13/56/20/555135620.db2.gz PBDRGDBIUPGELB-JOCHJYFZSA-N 0 0 462.506 5.082 50 5 JKBARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1c1ccccc1 ZINC000009373662 555135622 /nfs/dbraw/zinc/13/56/22/555135622.db2.gz PBDRGDBIUPGELB-QFIPXVFZSA-N 0 0 462.506 5.082 50 5 JKBARN CC[C@@H](C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009391367 555154534 /nfs/dbraw/zinc/15/45/34/555154534.db2.gz FGZCBBLIVQSFTQ-NOZRDPDXSA-N 0 0 490.556 5.311 50 5 JKBARN O=C(NCCn1cc(SCc2ccccc2Cl)c2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000009391903 555156301 /nfs/dbraw/zinc/15/63/01/555156301.db2.gz CGJVAUCIDJCBIY-UHFFFAOYSA-N 0 0 465.962 5.925 50 5 JKBARN Cc1c(C(=O)Nc2c3c(nn2-c2ccc(Oc4ccccc4)cc2)CSC3)cccc1[N+](=O)[O-] ZINC000009404480 555162662 /nfs/dbraw/zinc/16/26/62/555162662.db2.gz LHHCZMRTRRFIOC-UHFFFAOYSA-N 0 0 472.526 5.880 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1NC(=O)c1cccc(Br)c1 ZINC000009414208 555181365 /nfs/dbraw/zinc/18/13/65/555181365.db2.gz KXARZPCPRYHZJD-UHFFFAOYSA-N 0 0 480.274 5.608 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1NC(=O)c1ccc(Cl)cc1Cl ZINC000009414229 555181414 /nfs/dbraw/zinc/18/14/14/555181414.db2.gz UDGWHHRDAWDAQO-UHFFFAOYSA-N 0 0 470.268 6.152 50 5 JKBARN O=C(COc1ccc(Cl)cc1)Nc1c2ccccc2oc1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009414266 555181432 /nfs/dbraw/zinc/18/14/32/555181432.db2.gz KUPQBRFRLRAYMZ-UHFFFAOYSA-N 0 0 465.849 5.264 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](OC(=O)c1c(F)cccc1Cl)c1ccccc1 ZINC000009425425 555190146 /nfs/dbraw/zinc/19/01/46/555190146.db2.gz KNIZIKWDPWYKHO-IBGZPJMESA-N 0 0 463.248 5.578 50 5 JKBARN CCC1=NN(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2cccc([N+](=O)[O-])c2)c2ccccc21 ZINC000009428224 555193989 /nfs/dbraw/zinc/19/39/89/555193989.db2.gz ZESFWAGXSZEGDL-RUZDIDTESA-N 0 0 471.542 5.495 50 5 JKBARN Cc1cccc2c(=O)c3c(O)cc(OC(=O)CCCCCNC(=O)OCc4ccccc4)cc3oc12 ZINC000009430430 555198174 /nfs/dbraw/zinc/19/81/74/555198174.db2.gz IPLMAPMCEASLOY-UHFFFAOYSA-N 0 0 489.524 5.352 50 5 JKBARN Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)c1C ZINC000009459298 555226917 /nfs/dbraw/zinc/22/69/17/555226917.db2.gz MVBUOAUPIBJQST-UHFFFAOYSA-N 0 0 486.480 5.089 50 5 JKBARN CCCc1nc2sc3c4nnc(SCc5ccc(Cl)cc5)n4cnc3c2c2c1CCCC2 ZINC000009461007 555228353 /nfs/dbraw/zinc/22/83/53/555228353.db2.gz HBMLILOUDXIJJB-UHFFFAOYSA-N 0 0 480.062 6.664 50 5 JKBARN CSc1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nc(C)cs2)c1 ZINC000009468098 555247018 /nfs/dbraw/zinc/24/70/18/555247018.db2.gz LXMWNFNJMXXNBN-UHFFFAOYSA-N 0 0 475.573 5.028 50 5 JKBARN Cc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2[N+](=O)[O-])nnc1-c1c[nH]c2ccccc21 ZINC000009469669 555252230 /nfs/dbraw/zinc/25/22/30/555252230.db2.gz CRAHUHFIZBBWAU-UHFFFAOYSA-N 0 0 498.568 5.671 50 5 JKBARN O=C(CSc1nc2cc(C(=O)NCc3ccco3)ccc2c2nc3ccccc3n21)c1ccccc1 ZINC000009472549 555255363 /nfs/dbraw/zinc/25/53/63/555255363.db2.gz CKZYCEHEYGCLCJ-UHFFFAOYSA-N 0 0 492.560 5.534 50 5 JKBARN O=C(CSc1nc2ccc(Br)cc2c2nc3ccccc3n21)NCc1ccccc1 ZINC000009473229 555256090 /nfs/dbraw/zinc/25/60/90/555256090.db2.gz MZAFDZREWSKHOH-UHFFFAOYSA-N 0 0 477.387 5.207 50 5 JKBARN Cc1ccccc1-n1c2nc(SCC(=O)N3CCCC3)n3c4ccccc4nc3c2sc1=S ZINC000009474140 555256315 /nfs/dbraw/zinc/25/63/15/555256315.db2.gz MWYQSWVJQOQJNZ-UHFFFAOYSA-N 0 0 491.667 5.640 50 5 JKBARN COc1cccc([C@@H]2c3c(oc4ccc5ccccc5c4c3=O)C(=O)N2c2cc(C)on2)c1OC ZINC000009487123 555262877 /nfs/dbraw/zinc/26/28/77/555262877.db2.gz CLDDLZOSJRQMGV-HSZRJFAPSA-N 0 0 468.465 5.010 50 5 JKBARN Cc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3ccc(Cl)c(C)c3n2)cc1 ZINC000009500196 555284918 /nfs/dbraw/zinc/28/49/18/555284918.db2.gz BMECULKVPCEXEO-UHFFFAOYSA-N 0 0 474.900 6.120 50 5 JKBARN CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Sc4ccc(F)cc4)c([N+](=O)[O-])c3)CC2)cc1 ZINC000009506812 555290500 /nfs/dbraw/zinc/29/05/00/555290500.db2.gz DVUXMMQGMIYPKI-UHFFFAOYSA-N 0 0 479.533 5.050 50 5 JKBARN Cn1c(=O)c2c(-c3ccc(F)cc3)csc2nc1SCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009507660 555292397 /nfs/dbraw/zinc/29/23/97/555292397.db2.gz DPEMNSBUNOEYCO-UHFFFAOYSA-N 0 0 495.517 5.052 50 5 JKBARN COc1ccc(Br)cc1CN(C)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000013139988 555336806 /nfs/dbraw/zinc/33/68/06/555336806.db2.gz MXQBPIVSIFKJQV-UHFFFAOYSA-N 0 0 476.371 5.019 50 5 JKBARN C[C@@H](Sc1nnc(-c2ccccc2F)n1C1CCCCC1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000013141222 555338478 /nfs/dbraw/zinc/33/84/78/555338478.db2.gz CXHGXVDTJGXPFF-OAHLLOKOSA-N 0 0 469.542 5.617 50 5 JKBARN O=C(CC(c1ccccc1)c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009635546 555342961 /nfs/dbraw/zinc/34/29/61/555342961.db2.gz PRIHYTISWNXVHD-UHFFFAOYSA-N 0 0 483.490 5.484 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])n2nc(-c3cccc(Cl)c3)nc2N1 ZINC000009637943 555345853 /nfs/dbraw/zinc/34/58/53/555345853.db2.gz RAQGGQSBOXDZHE-JOCHJYFZSA-N 0 0 486.919 5.434 50 5 JKBARN O=C(Oc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000013146453 555345909 /nfs/dbraw/zinc/34/59/09/555345909.db2.gz STEOSNCSGKELAS-UHFFFAOYSA-N 0 0 455.781 5.505 50 5 JKBARN CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c2C1 ZINC000013149716 555353510 /nfs/dbraw/zinc/35/35/10/555353510.db2.gz AFUZYBGUISFZGN-OAHLLOKOSA-N 0 0 495.963 5.743 50 5 JKBARN Cc1ccc(C)c(Sc2ccc(NC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)cc2)c1 ZINC000013149796 555353751 /nfs/dbraw/zinc/35/37/51/555353751.db2.gz LTHOJSJFJWZRMV-UHFFFAOYSA-N 0 0 491.598 5.895 50 5 JKBARN COc1cc(C(=O)OCC(=O)Nc2ccccc2Cl)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000013150139 555355024 /nfs/dbraw/zinc/35/50/24/555355024.db2.gz IJXWVCPYHCAFHM-UHFFFAOYSA-N 0 0 491.283 5.498 50 5 JKBARN Cc1cc(C)cc(N(C(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)c2nc3ccccc3s2)c1 ZINC000013150460 555355733 /nfs/dbraw/zinc/35/57/33/555355733.db2.gz RQVLJAHIUJOUFI-UHFFFAOYSA-N 0 0 469.526 5.986 50 5 JKBARN O=C(c1ccccc1)c1ccc(Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c([N+](=O)[O-])c1 ZINC000009561868 555360887 /nfs/dbraw/zinc/36/08/87/555360887.db2.gz MMVZNMQTTNXPPJ-GOSISDBHSA-N 0 0 492.582 5.476 50 5 JKBARN Cc1ccc(NS(=O)(=O)c2ccc(NCc3coc(-c4cccs4)n3)c([N+](=O)[O-])c2)c(C)c1 ZINC000009647479 555361270 /nfs/dbraw/zinc/36/12/70/555361270.db2.gz VEBTWQCIHFENPP-UHFFFAOYSA-N 0 0 484.559 5.341 50 5 JKBARN O=[N+]([O-])c1ccc(Sc2ccc(C(F)(F)F)c(Sc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000013282883 555370862 /nfs/dbraw/zinc/37/08/62/555370862.db2.gz LTEYOHSWCXKPGV-UHFFFAOYSA-N 0 0 453.423 6.219 50 5 JKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 ZINC000013302029 555373038 /nfs/dbraw/zinc/37/30/38/555373038.db2.gz OICFMWBDNMEDPC-AGHRXRTDSA-N 0 0 471.944 6.685 50 5 JKBARN O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 ZINC000013302246 555373108 /nfs/dbraw/zinc/37/31/08/555373108.db2.gz JXHRNNWWSCSKSD-UHFFFAOYSA-N 0 0 478.468 5.553 50 5 JKBARN Cc1ccc([P@@](=Nc2cc([N+](=O)[O-])ccc2Br)(Oc2ccccc2)C(C)(C)C)o1 ZINC000013302537 555373287 /nfs/dbraw/zinc/37/32/87/555373287.db2.gz WYHQMKGWNVXEJL-GDLZYMKVSA-N 0 0 477.295 7.209 50 5 JKBARN O=[N+]([O-])c1ccc(-c2ccc(C=C(c3nc4ccccc4s3)c3nc4ccccc4s3)o2)cc1 ZINC000013303206 555373766 /nfs/dbraw/zinc/37/37/66/555373766.db2.gz QUORIQRLYLAANK-UHFFFAOYSA-N 0 0 481.558 7.663 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])c(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1Cl ZINC000013306519 555375436 /nfs/dbraw/zinc/37/54/36/555375436.db2.gz IYFNAQXFOGZKPJ-UHFFFAOYSA-N 0 0 499.137 6.713 50 5 JKBARN COc1cccc(-c2nc(C)c(-c3ccc(SCc4ccc([N+](=O)[O-])cc4)nn3)s2)c1 ZINC000009578019 555378127 /nfs/dbraw/zinc/37/81/27/555378127.db2.gz BJWYNLIAJIJOQH-UHFFFAOYSA-N 0 0 450.545 5.785 50 5 JKBARN Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009669111 555383098 /nfs/dbraw/zinc/38/30/98/555383098.db2.gz LXNSJVCWAYFULE-UHFFFAOYSA-N 0 0 458.543 6.032 50 5 JKBARN O=C(c1ccccc1)c1ccc(N2CCC[C@H](c3nnc4ccc(C(F)(F)F)cn43)C2)c([N+](=O)[O-])c1 ZINC000009670641 555387761 /nfs/dbraw/zinc/38/77/61/555387761.db2.gz ZAGCNLLJCOGPGA-SFHVURJKSA-N 0 0 495.461 5.271 50 5 JKBARN O=C(Nc1cccc2ccccc21)c1cc(C(=O)Nc2cccc3ccccc32)cc([N+](=O)[O-])c1 ZINC000009583361 555391070 /nfs/dbraw/zinc/39/10/70/555391070.db2.gz NNEGPTQYMGIQDA-UHFFFAOYSA-N 0 0 461.477 6.406 50 5 JKBARN Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c3cccc(C)c3n2)cc1 ZINC000009583538 555391438 /nfs/dbraw/zinc/39/14/38/555391438.db2.gz QIVJJGFOHVTUEO-UHFFFAOYSA-N 0 0 454.482 5.775 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])N1c2nc(C3CCCCC3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21 ZINC000013370106 555391493 /nfs/dbraw/zinc/39/14/93/555391493.db2.gz UCMJNNMNJOYCHS-GGAORHGYSA-N 0 0 477.609 6.113 50 5 biogenic JKBARN O=C(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013375911 555393261 /nfs/dbraw/zinc/39/32/61/555393261.db2.gz GGRLOPSOAOKDFD-OAQYLSRUSA-N 0 0 450.292 5.349 50 5 JKBARN COCCCn1c(SCc2nc3ccccc3c3ccccc23)nc2cc(C(=O)OC)ccc2c1=O ZINC000009585854 555395798 /nfs/dbraw/zinc/39/57/98/555395798.db2.gz MLCKEYFAANPUCW-UHFFFAOYSA-N 0 0 499.592 5.213 50 5 JKBARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3Cl)c(Cl)c2)C1 ZINC000013463906 555401270 /nfs/dbraw/zinc/40/12/70/555401270.db2.gz XOSKWIQVQQMVBP-TXEJJXNPSA-N 0 0 493.796 6.014 50 5 in-vitro JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nnc(-c2ccc(F)cc2)c2ccccc12 ZINC000009592128 555406258 /nfs/dbraw/zinc/40/62/58/555406258.db2.gz YGXOLCNNJAUVLF-AWEZNQCLSA-N 0 0 478.505 5.472 50 5 JKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccccc3Cl)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009601722 555426736 /nfs/dbraw/zinc/42/67/36/555426736.db2.gz JSNPFLYQYBNJTP-GOSISDBHSA-N 0 0 464.953 5.384 50 5 JKBARN C[C@@H](Nc1cc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009601737 555427093 /nfs/dbraw/zinc/42/70/93/555427093.db2.gz CEDJMTVBQWNIDR-FFXXTYGZSA-N 0 0 456.546 5.130 50 5 JKBARN CC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000009720445 555451937 /nfs/dbraw/zinc/45/19/37/555451937.db2.gz RFOBAJWPYMBAJC-WXLHYIFQSA-N 0 0 468.642 5.306 50 5 JKBARN CC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000009720444 555452029 /nfs/dbraw/zinc/45/20/29/555452029.db2.gz RFOBAJWPYMBAJC-MQAYZUIZSA-N 0 0 468.642 5.306 50 5 JKBARN O=C1S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000009720886 555452837 /nfs/dbraw/zinc/45/28/37/555452837.db2.gz NYYHHOOJOODDCY-XKZIYDEJSA-N 0 0 480.929 6.064 50 5 JKBARN O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 ZINC000009721006 555452950 /nfs/dbraw/zinc/45/29/50/555452950.db2.gz UGPXILXENGYPLR-MDWZMJQESA-N 0 0 476.964 5.222 50 5 JKBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccc(C)cc2C)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009724124 555456198 /nfs/dbraw/zinc/45/61/98/555456198.db2.gz AHKCMGIAWURBBN-UHFFFAOYSA-N 0 0 481.530 5.263 50 5 JKBARN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN21 ZINC000013541242 555489288 /nfs/dbraw/zinc/48/92/88/555489288.db2.gz AEMQDLSNILVURF-HXFQDRMMSA-N 0 0 499.592 5.030 50 5 JKBARN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H](C(=O)c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN21 ZINC000013541089 555489353 /nfs/dbraw/zinc/48/93/53/555489353.db2.gz LTUBORRLMJGHQI-NLJXWPIHSA-N 0 0 499.592 5.030 50 5 JKBARN COc1cc([C@H]2c3c(oc4ccc5ccccc5c4c3=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000013555228 555493439 /nfs/dbraw/zinc/49/34/39/555493439.db2.gz OSXSQLAEJIUFPC-DEOSSOPVSA-N 0 0 498.491 5.018 50 5 JKBARN CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1ccccc1c2=O ZINC000013591154 555525502 /nfs/dbraw/zinc/52/55/02/555525502.db2.gz WXQLHVWUHGBVLU-HXUWFJFHSA-N 0 0 475.497 5.042 50 5 JKBARN O=[N+]([O-])c1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN21 ZINC000019880873 555526295 /nfs/dbraw/zinc/52/62/95/555526295.db2.gz GOACCKYVWDKBFM-IRLDBZIGSA-N 0 0 450.292 5.600 50 5 JKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N(Cc1cccnc1)c1nc2c(cc(F)cc2F)s1 ZINC000009829789 555528520 /nfs/dbraw/zinc/52/85/20/555528520.db2.gz SAEOEOPKBRKFON-UHFFFAOYSA-N 0 0 460.849 5.378 50 5 JKBARN O=C(/C=C\c1ccc([N+](=O)[O-])cc1)N(Cc1cccnc1)c1nc2c(cc(F)cc2F)s1 ZINC000009829787 555528550 /nfs/dbraw/zinc/52/85/50/555528550.db2.gz VQVXFWSHKMVGML-YVMONPNESA-N 0 0 452.442 5.124 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)s4)=NN32)cc1 ZINC000019928267 555543609 /nfs/dbraw/zinc/54/36/09/555543609.db2.gz RLRFMVLTWPVUNX-OXQOHEQNSA-N 0 0 456.321 5.661 50 5 JKBARN O=C1[C@H](c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)N[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1 ZINC000013634669 555544331 /nfs/dbraw/zinc/54/43/31/555544331.db2.gz GJIMZCRNDFWIFS-PUHABZHSSA-N 0 0 493.519 6.025 50 5 JKBARN CCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)cc1[N+](=O)[O-] ZINC000009846206 555546115 /nfs/dbraw/zinc/54/61/15/555546115.db2.gz MUYSSZGWIKFWHA-UHFFFAOYSA-N 0 0 472.284 6.361 50 5 JKBARN O=C(NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccccc1[N+](=O)[O-] ZINC000009846213 555546152 /nfs/dbraw/zinc/54/61/52/555546152.db2.gz YXEOVFWSSULLMN-UHFFFAOYSA-N 0 0 452.879 5.183 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)n1nc(NCc2cccc(Cl)c2)nc1NCc1cccc(Cl)c1 ZINC000009847094 555547466 /nfs/dbraw/zinc/54/74/66/555547466.db2.gz QBDWYDMABWJIJD-UHFFFAOYSA-N 0 0 497.342 5.406 50 5 JKBARN CCn1ncc(Cl)c1-c1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1 ZINC000013643823 555549028 /nfs/dbraw/zinc/54/90/28/555549028.db2.gz YZGBMODQLDNPRD-UHFFFAOYSA-N 0 0 481.919 6.029 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(F)cc6)o5)nc34)c21 ZINC000013643710 555549052 /nfs/dbraw/zinc/54/90/52/555549052.db2.gz XJSWLZSAKQCVMG-UHFFFAOYSA-N 0 0 481.459 6.111 50 5 JKBARN CCOc1ccccc1OCc1ccc(-c2nc3c4sc5nc(C)cc(C)c5c4ncn3n2)o1 ZINC000013644029 555549327 /nfs/dbraw/zinc/54/93/27/555549327.db2.gz FYAZUDHOBOVAOI-UHFFFAOYSA-N 0 0 471.542 5.742 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4cccc([N+](=O)[O-])c4)o3)nc12 ZINC000013644091 555549594 /nfs/dbraw/zinc/54/95/94/555549594.db2.gz VTQYIQGMDVCAPK-UHFFFAOYSA-N 0 0 472.486 5.251 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccc([N+](=O)[O-])c(C)c4)o3)nc12 ZINC000013644082 555549610 /nfs/dbraw/zinc/54/96/10/555549610.db2.gz WOKUCGFZZVTYRC-UHFFFAOYSA-N 0 0 486.513 5.560 50 5 JKBARN Cc1ccccc1OCc1nc2c3sc4nc(C(F)(F)F)cc(-c5ccco5)c4c3ncn2n1 ZINC000013644888 555550196 /nfs/dbraw/zinc/55/01/96/555550196.db2.gz KEWHGYLGJASXKO-UHFFFAOYSA-N 0 0 481.459 6.053 50 5 JKBARN O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009850837 555553573 /nfs/dbraw/zinc/55/35/73/555553573.db2.gz GUNDWNKQZVNAAK-UHFFFAOYSA-N 0 0 499.354 6.006 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000009884483 555562572 /nfs/dbraw/zinc/56/25/72/555562572.db2.gz SLLNIIAZTXAQRB-UHFFFAOYSA-N 0 0 461.499 5.656 50 5 JKBARN O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009906319 555563164 /nfs/dbraw/zinc/56/31/64/555563164.db2.gz SGMBUMAHDFDLFL-UHFFFAOYSA-N 0 0 494.960 5.614 50 5 JKBARN CC(=O)Nc1cccc(NC(=O)c2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000009960831 555565253 /nfs/dbraw/zinc/56/52/53/555565253.db2.gz KJMLDTGGEGDXRX-UHFFFAOYSA-N 0 0 475.448 5.976 50 5 JKBARN CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009971265 555569256 /nfs/dbraw/zinc/56/92/56/555569256.db2.gz STGKMOPWKIUUJZ-XMMPIXPASA-N 0 0 470.978 5.932 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc2oc(-c3cccnc3)nc2c1 ZINC000009971543 555569709 /nfs/dbraw/zinc/56/97/09/555569709.db2.gz KQSKHSTYLZJRRB-FMIVXFBMSA-N 0 0 452.426 5.710 50 5 JKBARN Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000009972118 555571387 /nfs/dbraw/zinc/57/13/87/555571387.db2.gz ZYMFKKKCSNOVHX-NTCAYCPXSA-N 0 0 481.533 7.092 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc21 ZINC000009983899 555583375 /nfs/dbraw/zinc/58/33/75/555583375.db2.gz BTRYKVPGUJXMQD-UHFFFAOYSA-N 0 0 464.478 5.084 50 5 JKBARN O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009987607 555586297 /nfs/dbraw/zinc/58/62/97/555586297.db2.gz UYGNAPLOHGYGAU-UHFFFAOYSA-N 0 0 497.939 5.425 50 5 JKBARN CCn1c2ccccc2c2cc(NC(=O)CCCn3c4ccccc4c(=O)c4cc(C)ccc43)ccc21 ZINC000010012989 555593291 /nfs/dbraw/zinc/59/32/91/555593291.db2.gz CDKUDXOLPBFSGN-UHFFFAOYSA-N 0 0 487.603 7.010 50 5 JKBARN Cc1ccc2nc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3)oc2c1 ZINC000010035085 555602421 /nfs/dbraw/zinc/60/24/21/555602421.db2.gz NNLXUUGQQPSGFD-NTCAYCPXSA-N 0 0 465.465 6.623 50 5 JKBARN Cc1cc2nc(-c3cccc(NC(=O)/C=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3C)oc2c(C)c1 ZINC000010035100 555602438 /nfs/dbraw/zinc/60/24/38/555602438.db2.gz VKEKLZVVGXIVPZ-WYMLVPIESA-N 0 0 493.519 7.240 50 5 JKBARN Cc1ccc(-c2ccc(C(=O)Nc3cc(-c4nc5ncccc5o4)ccc3Cl)o2)c([N+](=O)[O-])c1 ZINC000010035087 555602458 /nfs/dbraw/zinc/60/24/58/555602458.db2.gz UEFHSDFPLXEENG-UHFFFAOYSA-N 0 0 474.860 6.272 50 5 JKBARN Cc1ccc(-c2ccc(C(=O)Nc3cccc(-c4nc5ccccc5s4)c3C)o2)c([N+](=O)[O-])c1 ZINC000010035095 555602504 /nfs/dbraw/zinc/60/25/04/555602504.db2.gz ZJLUOGUSVGJUAC-UHFFFAOYSA-N 0 0 469.522 7.001 50 5 JKBARN Cc1ccc(-c2ccc(C(=O)Nc3cccc(-c4nc5ccccc5o4)c3C)o2)c([N+](=O)[O-])c1 ZINC000010035094 555602510 /nfs/dbraw/zinc/60/25/10/555602510.db2.gz IFFRDROTCSPIIY-UHFFFAOYSA-N 0 0 453.454 6.532 50 5 JKBARN O=C(CC(c1ccccc1)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000010037684 555603978 /nfs/dbraw/zinc/60/39/78/555603978.db2.gz PWAYSOFBORGZQL-UHFFFAOYSA-N 0 0 466.541 5.014 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])N1c2ncnn2[C@@H](c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 ZINC000010059808 555610789 /nfs/dbraw/zinc/61/07/89/555610789.db2.gz OCHHDOHLDBNZDH-FGZHOGPDSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@@H](c2ccc(Cl)cc2)C[C@H]1c1ccccc1 ZINC000010060335 555612621 /nfs/dbraw/zinc/61/26/21/555612621.db2.gz SSSIKNJYRHICSS-FCHUYYIVSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@@H](c2ccc(Cl)cc2)C[C@@H]1c1ccccc1 ZINC000010060336 555612630 /nfs/dbraw/zinc/61/26/30/555612630.db2.gz SSSIKNJYRHICSS-FGZHOGPDSA-N 0 0 459.893 5.221 50 5 JKBARN COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ncnn32)cc1 ZINC000010060362 555612921 /nfs/dbraw/zinc/61/29/21/555612921.db2.gz GENXUDAKCMPIJL-XZOQPEGZSA-N 0 0 489.919 5.230 50 5 JKBARN O=C(Nc1cc(NC(=O)c2ccccc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1 ZINC000010060515 555613469 /nfs/dbraw/zinc/61/34/69/555613469.db2.gz GECIDPVOQAJYHU-UHFFFAOYSA-N 0 0 480.480 5.352 50 5 JKBARN COc1ccccc1[C@@H]1C[C@@H](c2ccc(Cl)cc2)N(C(=O)c2ccccc2[N+](=O)[O-])c2ncnn21 ZINC000010060445 555613496 /nfs/dbraw/zinc/61/34/96/555613496.db2.gz FXRGSFZDQVOLIL-VXKWHMMOSA-N 0 0 489.919 5.230 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc([N+](=O)[O-])ccc3Cl)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000013805038 555622923 /nfs/dbraw/zinc/62/29/23/555622923.db2.gz DBBQJJJRVZFRHU-UBFVSLLYSA-N 0 0 499.910 5.453 50 5 JKBARN O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000020096433 555632487 /nfs/dbraw/zinc/63/24/87/555632487.db2.gz LNTSZQNWYKYWGE-UHFFFAOYSA-N 0 0 458.474 5.351 50 5 JKBARN O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1)Nc1ccc(F)c(Cl)c1 ZINC000013879934 555638464 /nfs/dbraw/zinc/63/84/64/555638464.db2.gz PPUMRNGWDYNEHW-UHFFFAOYSA-N 0 0 497.939 5.425 50 5 JKBARN Cc1cc(Nc2cccc(Cl)c2)nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc12 ZINC000020105398 555638752 /nfs/dbraw/zinc/63/87/52/555638752.db2.gz NGPFBOAGDJUTGG-UHFFFAOYSA-N 0 0 467.312 6.754 50 5 JKBARN CCOc1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000013882376 555640564 /nfs/dbraw/zinc/64/05/64/555640564.db2.gz QCQSYPGZMRNASP-UHFFFAOYSA-N 0 0 472.526 5.336 50 5 JKBARN O=C1NC(=S)SC1=Cc1cc([N+](=O)[O-])ccc1OCCOc1ccc(Br)cc1 ZINC000013894599 555642140 /nfs/dbraw/zinc/64/21/40/555642140.db2.gz BDRWKIOJKJOYEO-YBEGLDIGSA-N 0 0 481.349 5.144 50 5 JKBARN CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000020108250 555642839 /nfs/dbraw/zinc/64/28/39/555642839.db2.gz JPTRIYREWVKFRO-HOZJOUCCSA-N 0 0 453.539 5.105 50 5 JKBARN COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3cc([N+](=O)[O-])ccc3Cl)nc21 ZINC000010187694 555643853 /nfs/dbraw/zinc/64/38/53/555643853.db2.gz GDOJCVHJQONIAM-UHFFFAOYSA-N 0 0 468.922 5.417 50 5 JKBARN O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000013899180 555645772 /nfs/dbraw/zinc/64/57/72/555645772.db2.gz JMCHUQQFOXUMOF-UHFFFAOYSA-N 0 0 463.449 5.315 50 5 JKBARN Cc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c(C)c1 ZINC000010211492 555646258 /nfs/dbraw/zinc/64/62/58/555646258.db2.gz RTKGOQZDGQXDHP-UHFFFAOYSA-N 0 0 494.960 5.295 50 5 JKBARN COc1cc(Br)c(CC(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1OC ZINC000010214749 555648400 /nfs/dbraw/zinc/64/84/00/555648400.db2.gz USKFSPNAZOIZJV-UHFFFAOYSA-N 0 0 483.314 5.012 50 5 JKBARN O=C(CCCSc1ccccc1)N(Cc1ccccn1)c1nc2ccc([N+](=O)[O-])cc2s1 ZINC000010217865 555650185 /nfs/dbraw/zinc/65/01/85/555650185.db2.gz YFLTXGMKOSWFHV-UHFFFAOYSA-N 0 0 464.572 5.705 50 5 JKBARN CCOc1cc(C=C2SC(=S)NC2=O)cc([N+](=O)[O-])c1OCCCOc1cccc(C)c1 ZINC000013940268 555650580 /nfs/dbraw/zinc/65/05/80/555650580.db2.gz FYDHAQLAVLWLNE-CPNJWEJPSA-N 0 0 474.560 5.479 50 5 JKBARN Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1[N+](=O)[O-] ZINC000013941768 555652610 /nfs/dbraw/zinc/65/26/10/555652610.db2.gz XNCSYNOIGOVHMX-UHFFFAOYSA-N 0 0 470.800 5.664 50 5 JKBARN CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1 ZINC000013945122 555657445 /nfs/dbraw/zinc/65/74/45/555657445.db2.gz WKGCMEQWAYVWIH-UHFFFAOYSA-N 0 0 458.946 5.475 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000013946147 555657892 /nfs/dbraw/zinc/65/78/92/555657892.db2.gz KWRDKLFKQSBALG-UHFFFAOYSA-N 0 0 496.882 5.284 50 5 JKBARN Cc1ccc(-n2nc3ccc(NC(=O)c4sc5c(cccc5[N+](=O)[O-])c4Cl)cc3n2)cc1 ZINC000013946205 555657900 /nfs/dbraw/zinc/65/79/00/555657900.db2.gz CSOKHYAIPOFQED-UHFFFAOYSA-N 0 0 463.906 5.758 50 5 JKBARN CCCCCNC(=O)c1cc(-c2cc(OC)ccc2OC)nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c21 ZINC000020135911 555660317 /nfs/dbraw/zinc/66/03/17/555660317.db2.gz IRLOQNXPJBJIPM-UHFFFAOYSA-N 0 0 489.532 5.137 50 5 JKBARN CCOc1ccc2nc(N(Cc3ccncc3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000010254300 555662124 /nfs/dbraw/zinc/66/21/24/555662124.db2.gz QZQQBHKGGCEALF-RMKNXTFCSA-N 0 0 460.515 5.245 50 5 JKBARN Cc1cc([N+](=O)[O-])nn1Cn1nc(-c2ccc(OC(F)F)cc2)cc1-c1ccc(OC(F)F)cc1 ZINC000013960790 555664826 /nfs/dbraw/zinc/66/48/26/555664826.db2.gz TYWFCEGCZCWQFG-UHFFFAOYSA-N 0 0 491.401 5.339 50 5 JKBARN Cc1ccc(C)c(SCC(=O)Nc2cc(Sc3cc(C)ccc3C)ccc2[N+](=O)[O-])c1 ZINC000013988033 555667478 /nfs/dbraw/zinc/66/74/78/555667478.db2.gz QIZDXHZMKMHNJT-UHFFFAOYSA-N 0 0 452.601 6.710 50 5 JKBARN CC(C)n1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1csc2c1CCCC2 ZINC000014053746 555675064 /nfs/dbraw/zinc/67/50/64/555675064.db2.gz XAGVBDKFNGMZDB-UHFFFAOYSA-N 0 0 457.581 5.105 50 5 JKBARN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000020177619 555683442 /nfs/dbraw/zinc/68/34/42/555683442.db2.gz MAVMLDFQSBMEOY-UHFFFAOYSA-N 0 0 468.863 5.641 50 5 JKBARN COc1cccc2c3c(cnc12)c(-c1ccc([N+](=O)[O-])cc1)nn3-c1ccc(Br)cc1 ZINC000020183452 555690519 /nfs/dbraw/zinc/69/05/19/555690519.db2.gz IDMXAYZBAAKHTP-UHFFFAOYSA-N 0 0 475.302 5.920 50 5 JKBARN COc1ccc2ncc3c(-c4ccc(OC)c(OC)c4)nn(-c4cccc([N+](=O)[O-])c4)c3c2c1 ZINC000020183565 555690524 /nfs/dbraw/zinc/69/05/24/555690524.db2.gz KPUNDLOWACYWOY-UHFFFAOYSA-N 0 0 456.458 5.175 50 5 JKBARN O=[N+]([O-])c1cccc(-n2nc(-c3ccc(Br)cc3)c3cnc4ccc(F)cc4c32)c1 ZINC000020183604 555690557 /nfs/dbraw/zinc/69/05/57/555690557.db2.gz IDBFBRKIJQGORZ-UHFFFAOYSA-N 0 0 463.266 6.051 50 5 JKBARN O=[N+]([O-])c1cccc(-n2nc(-c3cccc(Br)c3)c3cnc4c(F)cccc4c32)c1 ZINC000020183646 555690562 /nfs/dbraw/zinc/69/05/62/555690562.db2.gz FNKBPYPPIJUPRN-UHFFFAOYSA-N 0 0 463.266 6.051 50 5 JKBARN CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4ccc(C)cc4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000020212933 555706479 /nfs/dbraw/zinc/70/64/79/555706479.db2.gz POOVDQQAESIOKJ-VWLOTQADSA-N 0 0 482.496 5.220 50 5 JKBARN Cc1ccc(N2C(=O)c3n[nH]c(-c4ccc(Br)cc4)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020212916 555706508 /nfs/dbraw/zinc/70/65/08/555706508.db2.gz YYJFMEBTXGTUJU-HSZRJFAPSA-N 0 0 489.329 5.806 50 5 JKBARN CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1[C@H]1C[C@H]1c1ccc(C)cc1 ZINC000020214442 555709710 /nfs/dbraw/zinc/70/97/10/555709710.db2.gz ROUUXRFAZZHYJM-IRXDYDNUSA-N 0 0 471.970 5.170 50 5 JKBARN CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1[C@@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000020214446 555709780 /nfs/dbraw/zinc/70/97/80/555709780.db2.gz WOBWMHGXUXFYJR-HZPDHXFCSA-N 0 0 492.388 5.515 50 5 JKBARN C[C@H](Oc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)Nc1ccc(Br)cc1 ZINC000014185381 555726663 /nfs/dbraw/zinc/72/66/63/555726663.db2.gz JCUAYKFREUQZNQ-AWEZNQCLSA-N 0 0 484.306 5.016 50 5 JKBARN Cc1nc2cc(C(=O)O[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)ccc2n1-c1ccccc1 ZINC000010992577 555751329 /nfs/dbraw/zinc/75/13/29/555751329.db2.gz DBHQTYLMFOFWHU-AWEZNQCLSA-N 0 0 478.892 5.080 50 5 JKBARN Cc1nc2cc(C(=O)O[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)ccc2n1-c1ccccc1 ZINC000010992578 555751359 /nfs/dbraw/zinc/75/13/59/555751359.db2.gz DBHQTYLMFOFWHU-CQSZACIVSA-N 0 0 478.892 5.080 50 5 JKBARN O=C(COCc1cc(-c2ccc(F)cc2)on1)Nc1cc([N+](=O)[O-])cc2oc(-c3ccccc3)cc21 ZINC000020285389 555754452 /nfs/dbraw/zinc/75/44/52/555754452.db2.gz ZXYBRCCECMVNJO-UHFFFAOYSA-N 0 0 487.443 5.957 50 5 JKBARN Cc1c(Cl)ccc2c(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc(-c3ccccc3)nc12 ZINC000020295506 555763714 /nfs/dbraw/zinc/76/37/14/555763714.db2.gz JKADWBSWOLYBAQ-UHFFFAOYSA-N 0 0 486.959 5.734 50 5 JKBARN C[C@H](OC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)Nc1ccc(Cl)cc1Cl ZINC000011276495 555770432 /nfs/dbraw/zinc/77/04/32/555770432.db2.gz TXKGFBRPBLWDOO-AWEZNQCLSA-N 0 0 469.324 5.032 50 5 JKBARN O=C(COC(=O)Cn1c2ccccc2c(=O)c2ccccc21)Nc1c(Cl)cccc1C(F)(F)F ZINC000011276408 555770452 /nfs/dbraw/zinc/77/04/52/555770452.db2.gz BCXQPNZZMHWOEB-UHFFFAOYSA-N 0 0 488.849 5.009 50 5 JKBARN C[C@@H](OC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)Nc1ccccc1-c1ccccc1 ZINC000011277368 555770683 /nfs/dbraw/zinc/77/06/83/555770683.db2.gz ZYJMLSKATWJXOJ-HXUWFJFHSA-N 0 0 476.532 5.392 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 ZINC000011277717 555770692 /nfs/dbraw/zinc/77/06/92/555770692.db2.gz JVXHHRSESVCFED-PMERELPUSA-N 0 0 495.506 5.645 50 5 JKBARN CCc1ccc(N(C(C)=O)c2nc(COC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000011583455 555788544 /nfs/dbraw/zinc/78/85/44/555788544.db2.gz CAUKVABWYVESKX-FMIVXFBMSA-N 0 0 451.504 5.055 50 5 JKBARN Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000011614360 555791003 /nfs/dbraw/zinc/79/10/03/555791003.db2.gz JYEIJOAXRXKUFX-XMMPIXPASA-N 0 0 464.521 6.290 50 5 JKBARN O=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000011617160 555792280 /nfs/dbraw/zinc/79/22/80/555792280.db2.gz OIVVHFGLWDNVNW-UHFFFAOYSA-N 0 0 462.443 5.671 50 5 JKBARN O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000011617448 555792871 /nfs/dbraw/zinc/79/28/71/555792871.db2.gz XSOYESZULHLWKH-UHFFFAOYSA-N 0 0 469.975 6.718 50 5 JKBARN Cc1c(C(=O)Nc2nnc(SCc3ccc(Br)cc3)s2)cccc1[N+](=O)[O-] ZINC000011667554 555798163 /nfs/dbraw/zinc/79/81/63/555798163.db2.gz RSTCDIROOZOPGL-UHFFFAOYSA-N 0 0 465.354 5.062 50 5 JKBARN Cc1ccc(NC(=O)[C@H](OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1Cl ZINC000014360617 555799036 /nfs/dbraw/zinc/79/90/36/555799036.db2.gz ZAGLYBAVSSVKRZ-ABSORMQESA-N 0 0 450.878 5.493 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)oc2c1CC[C@H](C)C2 ZINC000011689789 555799547 /nfs/dbraw/zinc/79/95/47/555799547.db2.gz NWNVDJJWNYKUGU-ZDUSSCGKSA-N 0 0 468.462 5.010 50 5 JKBARN CCCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1csc2c1CCCC2 ZINC000020572779 555824584 /nfs/dbraw/zinc/82/45/84/555824584.db2.gz MNEXAZNXXRFDEA-UHFFFAOYSA-N 0 0 492.026 5.588 50 5 JKBARN Cc1ccccc1-c1nc2oc3ccc(Br)cc3c(=O)c2c(=O)n1CCc1ccccc1 ZINC000011851722 555835210 /nfs/dbraw/zinc/83/52/10/555835210.db2.gz YJJNVWQIRDMKCV-UHFFFAOYSA-N 0 0 487.353 5.484 50 5 JKBARN Cc1c(OC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)ccc2c3ccccc3c(=O)oc12 ZINC000011865707 555840829 /nfs/dbraw/zinc/84/08/29/555840829.db2.gz RBUGMJHRBVVZPN-QFIPXVFZSA-N 0 0 473.525 5.296 50 5 JKBARN O=c1oc2cc(OCc3ccccc3Cl)cc(OCc3ccccc3Cl)c2c2ccccc12 ZINC000011866763 555842483 /nfs/dbraw/zinc/84/24/83/555842483.db2.gz OGUFCMVEDHJRKZ-UHFFFAOYSA-N 0 0 477.343 7.411 50 5 JKBARN CCCCCCSc1nnc2c(n1)O[C@H](/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2 ZINC000015015475 555855761 /nfs/dbraw/zinc/85/57/61/555855761.db2.gz DNLNNWPRDSCEBC-NCUBBLFSSA-N 0 0 453.524 5.556 50 5 JKBARN CCCCCSc1nnc2c(n1)O[C@@H](c1cc([N+](=O)[O-])ccc1OCCC)Nc1ccccc1-2 ZINC000015015620 555856128 /nfs/dbraw/zinc/85/61/28/555856128.db2.gz PFHSDMBGHGSRQR-QFIPXVFZSA-N 0 0 481.578 6.021 50 5 JKBARN CCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)Nc1ccccc1-2 ZINC000015018377 555858999 /nfs/dbraw/zinc/85/89/99/555858999.db2.gz QSRHBZWIYGRXLF-QFIPXVFZSA-N 0 0 475.530 6.102 50 5 JKBARN O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)s1)Nc1ccc([N+](=O)[O-])cc1 ZINC000015021562 555863699 /nfs/dbraw/zinc/86/36/99/555863699.db2.gz KHBZADGHPHEFMC-UHFFFAOYSA-N 0 0 471.347 5.063 50 5 JKBARN O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000022135296 555880856 /nfs/dbraw/zinc/88/08/56/555880856.db2.gz RJLBLNLXAOOJDC-UHFFFAOYSA-N 0 0 459.683 5.494 50 5 JKBARN O=C(CN(Cc1ccco1)C(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000015317742 555896893 /nfs/dbraw/zinc/89/68/93/555896893.db2.gz DCCWIEQDKLPOIJ-UHFFFAOYSA-N 0 0 481.814 5.141 50 5 JKBARN Cc1ccc([P@](=Nc2cc([N+](=O)[O-])ccc2Br)(Oc2ccc(F)cc2)C(C)(C)C)o1 ZINC000015634660 555920763 /nfs/dbraw/zinc/92/07/63/555920763.db2.gz SEIWCPMOAATVIB-PMERELPUSA-N 0 0 495.285 7.349 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)c1 ZINC000012192696 555939444 /nfs/dbraw/zinc/93/94/44/555939444.db2.gz ZHDRXIUXITXOCC-IRLDBZIGSA-N 0 0 450.292 5.600 50 5 JKBARN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000012193910 555940382 /nfs/dbraw/zinc/94/03/82/555940382.db2.gz WTVJLSVGIAMVHZ-JTHBVZDNSA-N 0 0 454.313 6.452 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)c1 ZINC000012194900 555941346 /nfs/dbraw/zinc/94/13/46/555941346.db2.gz WHJXGTMGKLRQCC-YLJYHZDGSA-N 0 0 456.321 5.661 50 5 JKBARN Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)nc2c1 ZINC000022708188 555944828 /nfs/dbraw/zinc/94/48/28/555944828.db2.gz MQAGHTSTXWXXDI-UHFFFAOYSA-N 0 0 472.501 5.109 50 5 JKBARN O=C(Nc1ccc2sc3ccc(Cl)cc3c(=O)c2c1)c1sc2ccccc2c1Cl ZINC000012360144 555956794 /nfs/dbraw/zinc/95/67/94/555956794.db2.gz GCYVUYZLODRZHS-UHFFFAOYSA-N 0 0 456.375 7.189 50 5 JKBARN O=C(C1=NNC[C@H]1c1c2ccccc2cc2ccccc21)c1ccc2ccc3ccccc3c2c1 ZINC000012368306 555960687 /nfs/dbraw/zinc/96/06/87/555960687.db2.gz GCRFFWCAVXWBRL-LJAQVGFWSA-N 0 0 450.541 7.225 50 5 JKBARN O=[N+]([O-])c1cccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2Cc2ccccc2)c1 ZINC000012376639 555964369 /nfs/dbraw/zinc/96/43/69/555964369.db2.gz OYKCKOAXWBCDEW-QYQHSDTDSA-N 0 0 455.461 6.424 50 5 JKBARN COc1cc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)ccc1NC(=O)c1ccco1 ZINC000015746460 555984679 /nfs/dbraw/zinc/98/46/79/555984679.db2.gz XDQZYZLTCJABHO-UHFFFAOYSA-N 0 0 461.430 5.269 50 5 JKBARN CCN(CC)S(=O)(=O)c1ccc(SCCOc2ccc(C(C)C)c(C)c2)c([N+](=O)[O-])c1 ZINC000012482961 555986073 /nfs/dbraw/zinc/98/60/73/555986073.db2.gz SZILFRBJRYHNQK-UHFFFAOYSA-N 0 0 466.625 5.228 50 5 JKBARN CC1(C)C[C@@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C[C@@](C)(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)C1 ZINC000012499999 555991231 /nfs/dbraw/zinc/99/12/31/555991231.db2.gz DDZCMMMLWZRBQM-HOYKHHGWSA-N 0 0 498.540 5.031 50 5 JKBARN CCn1c2ccccc2c2cc([P@](=Nc3cc([N+](=O)[O-])ccc3C)(N(C)C)C(C)(C)C)ccc21 ZINC000012524737 555994007 /nfs/dbraw/zinc/99/40/07/555994007.db2.gz JVXBWNSNODEFAA-UMSFTDKQSA-N 0 0 476.561 7.464 50 5 JKBARN CCc1cccc(C)c1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1 ZINC000012530673 556000577 /nfs/dbraw/zinc/00/05/77/556000577.db2.gz POTJAYXBZXAQFS-UHFFFAOYSA-N 0 0 457.574 6.177 50 5 JKBARN O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N(c1nc2ccccc2s1)c1cccc(Cl)c1 ZINC000012531380 556001202 /nfs/dbraw/zinc/00/12/02/556001202.db2.gz KEWLAWWOPXUJRE-UHFFFAOYSA-N 0 0 494.960 5.673 50 5 JKBARN Cc1ccc(C2=NN(C(=O)CSc3nc4ccc([N+](=O)[O-])cc4s3)[C@@H](c3ccco3)C2)cc1 ZINC000012532832 556003978 /nfs/dbraw/zinc/00/39/78/556003978.db2.gz POCUQAFHQHXBJI-LJQANCHMSA-N 0 0 478.555 5.576 50 5 JKBARN O=C1S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)N1c1ccccc1 ZINC000015799729 556008047 /nfs/dbraw/zinc/00/80/47/556008047.db2.gz LCEHPXUWQGVJKN-WOJGMQOQSA-N 0 0 471.288 5.858 50 5 JKBARN COc1ccc(-c2sc(NC(=O)c3ccccc3OC)nc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000015821713 556010183 /nfs/dbraw/zinc/01/01/83/556010183.db2.gz HLGOKTHUBPIBHK-UHFFFAOYSA-N 0 0 461.499 5.655 50 5 JKBARN O=C(c1ccccc1)c1ccc(SCCOc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000012541682 556015834 /nfs/dbraw/zinc/01/58/34/556015834.db2.gz JQMVYPICJYOUFI-UHFFFAOYSA-N 0 0 458.333 5.759 50 5 JKBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1SCc1ccc(Br)cc1 ZINC000012541687 556015845 /nfs/dbraw/zinc/01/58/45/556015845.db2.gz YSPKKOQQHKAWHK-UHFFFAOYSA-N 0 0 479.377 5.450 50 5 JKBARN O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000012542671 556018118 /nfs/dbraw/zinc/01/81/18/556018118.db2.gz BTKMZPJCBDRUNV-UHFFFAOYSA-N 0 0 475.284 5.276 50 5 JKBARN COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000015838206 556021549 /nfs/dbraw/zinc/02/15/49/556021549.db2.gz CCHGEFFPVSGFKG-UHFFFAOYSA-N 0 0 460.877 5.633 50 5 JKBARN Cc1ccccc1OCCSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1 ZINC000012546446 556022241 /nfs/dbraw/zinc/02/22/41/556022241.db2.gz RILMCHOBSUOMCY-UHFFFAOYSA-N 0 0 473.476 6.432 50 5 JKBARN Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)C=Cc4cccc([N+](=O)[O-])c4)cc3)nc2c1 ZINC000015856377 556024245 /nfs/dbraw/zinc/02/42/45/556024245.db2.gz CQKFLBWNBHWABL-WUXMJOGZSA-N 0 0 458.499 5.238 50 5 JKBARN CCN1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2-c2nc3ccccc3s2)C1 ZINC000023153843 556024886 /nfs/dbraw/zinc/02/48/86/556024886.db2.gz GPDVVDAMCIWGKB-UHFFFAOYSA-N 0 0 464.572 5.563 50 5 JKBARN CN(Cc1cccc(Cl)c1)C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012556188 556042277 /nfs/dbraw/zinc/04/22/77/556042277.db2.gz KRPSUYMTPYJXAO-UHFFFAOYSA-N 0 0 455.864 5.142 50 5 JKBARN O=C1N=C(c2ccccc2)C(c2nc3ccccc3s2)[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)N1 ZINC000012559580 556050370 /nfs/dbraw/zinc/05/03/70/556050370.db2.gz DPYIGPPAJVTPHT-NRFANRHFSA-N 0 0 494.479 5.728 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)c1ccc(-c2ccccc2)cc1 ZINC000012560926 556053696 /nfs/dbraw/zinc/05/36/96/556053696.db2.gz NMMHVLFOTWIIAB-UHFFFAOYSA-N 0 0 495.560 6.584 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1 ZINC000012561466 556054704 /nfs/dbraw/zinc/05/47/04/556054704.db2.gz MBIDOJTXHUGYAN-UHFFFAOYSA-N 0 0 453.295 5.121 50 5 JKBARN O=C(O[C@H](C(=O)c1c[nH]c2ccccc21)c1ccccc1)c1c2ccccc2cc2ccccc21 ZINC000012565291 556062120 /nfs/dbraw/zinc/06/21/20/556062120.db2.gz GXQPYZUGIPUDBP-PMERELPUSA-N 0 0 455.513 7.255 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)NP2(=O)C=C(c3ccccc3)SC(c3ccccc3)=C2)cc1 ZINC000015906014 556062979 /nfs/dbraw/zinc/06/29/79/556062979.db2.gz VEUAXRPUKZBLMR-WIOPSUGQSA-N 0 0 494.509 5.601 50 5 JKBARN O=C(C1CCCCC1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000015905908 556062990 /nfs/dbraw/zinc/06/29/90/556062990.db2.gz QMJKVBHARGQLNF-MSKIIMLESA-N 0 0 488.544 6.206 50 5 JKBARN CCOc1ccc(NC(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000015913555 556066088 /nfs/dbraw/zinc/06/60/88/556066088.db2.gz IAZKRVXGYNRUBQ-UHFFFAOYSA-N 0 0 496.976 5.776 50 5 JKBARN Cc1cccc(Nc2nnc(S[C@@H](C(=O)Nc3ccc(C)cc3[N+](=O)[O-])c3ccccc3)s2)c1 ZINC000012568771 556069722 /nfs/dbraw/zinc/06/97/22/556069722.db2.gz UGQXNMCXVWIEON-OAQYLSRUSA-N 0 0 491.598 6.279 50 5 JKBARN Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1 ZINC000012574506 556074607 /nfs/dbraw/zinc/07/46/07/556074607.db2.gz IVMDCBACYSOSQF-UHFFFAOYSA-N 0 0 466.419 6.027 50 5 JKBARN CCN(CC)c1cccc(O[P@](=Nc2cc([N+](=O)[O-])ccc2C)(c2ccc(C)o2)C(C)(C)C)c1 ZINC000012575237 556075079 /nfs/dbraw/zinc/07/50/79/556075079.db2.gz CUNBJYXHJCSOQG-UUWRZZSWSA-N 0 0 483.549 7.602 50 5 JKBARN CC1CCN(c2ccc(C(=O)Nc3c(Cl)c(Cl)cc(Cl)c3Cl)cc2[N+](=O)[O-])CC1 ZINC000012583940 556081157 /nfs/dbraw/zinc/08/11/57/556081157.db2.gz SOFBCLBDYOSKEJ-UHFFFAOYSA-N 0 0 477.175 6.697 50 5 JKBARN CN(C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)[C@]1(c2ccccc2Cl)CCCCC1=O ZINC000012584226 556081708 /nfs/dbraw/zinc/08/17/08/556081708.db2.gz QMZCAOVZTJGOAO-SANMLTNESA-N 0 0 483.996 5.739 50 5 JKBARN O=C1N[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 ZINC000015947338 556085112 /nfs/dbraw/zinc/08/51/12/556085112.db2.gz UBAULEYGOHNNSY-HXUWFJFHSA-N 0 0 454.939 5.297 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccc2ccccc2c1 ZINC000012602205 556090651 /nfs/dbraw/zinc/09/06/51/556090651.db2.gz YVSDFNZNNNLMHN-UHFFFAOYSA-N 0 0 484.537 5.826 50 5 JKBARN O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012621639 556091954 /nfs/dbraw/zinc/09/19/54/556091954.db2.gz BJMCUGVHPKJZII-UHFFFAOYSA-N 0 0 494.813 5.201 50 5 JKBARN O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000012623587 556092370 /nfs/dbraw/zinc/09/23/70/556092370.db2.gz RZXOVBHATZMYAZ-UHFFFAOYSA-N 0 0 456.907 5.336 50 5 JKBARN Cc1ccc(-n2c(Sc3ccc([N+](=O)[O-])c4cnccc34)nnc2-c2ccccc2)cc1C ZINC000012631556 556093686 /nfs/dbraw/zinc/09/36/86/556093686.db2.gz ZKMSIQHCHWXSJB-UHFFFAOYSA-N 0 0 453.527 6.159 50 5 JKBARN Cc1cc(C(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c(C)n1Cc1ccccc1 ZINC000012644966 556097485 /nfs/dbraw/zinc/09/74/85/556097485.db2.gz CIRIWVFSQVDMSO-UHFFFAOYSA-N 0 0 489.572 5.482 50 5 JKBARN CCCCCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(Cl)cc1 ZINC000012648359 556097780 /nfs/dbraw/zinc/09/77/80/556097780.db2.gz CNRUWMKXVOACHH-UHFFFAOYSA-N 0 0 473.986 5.818 50 5 JKBARN Cc1ccc(N(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000015978169 556098204 /nfs/dbraw/zinc/09/82/04/556098204.db2.gz HGLYFHGEPGUDKF-UHFFFAOYSA-N 0 0 487.021 6.558 50 5 JKBARN Cc1ccc(NC(=O)[C@@H](OC(=O)c2c3ccccc3nc3c2CCCC3)c2ccccc2)c([N+](=O)[O-])c1 ZINC000015978774 556098620 /nfs/dbraw/zinc/09/86/20/556098620.db2.gz WZZUUDKHLKNPNG-MHZLTWQESA-N 0 0 495.535 5.867 50 5 JKBARN CCCCCCn1c2ccccc2nc1S[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000012660766 556101126 /nfs/dbraw/zinc/10/11/26/556101126.db2.gz JIBUIJYDGRKPGW-INIZCTEOSA-N 0 0 456.568 5.653 50 5 JKBARN O=C(CN(Cc1ccco1)C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000015998065 556103533 /nfs/dbraw/zinc/10/35/33/556103533.db2.gz GUZHCCJRRRUDMS-UHFFFAOYSA-N 0 0 481.814 5.141 50 5 JKBARN O=C(CN(Cc1ccco1)C(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000015998063 556103586 /nfs/dbraw/zinc/10/35/86/556103586.db2.gz TZYVXQRXAFUHSY-UHFFFAOYSA-N 0 0 481.814 5.141 50 5 JKBARN COc1cc(C(=O)Nc2ccccc2C(=O)NC2CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000016015291 556112705 /nfs/dbraw/zinc/11/27/05/556112705.db2.gz CRZFQJVBXVFDBG-UHFFFAOYSA-N 0 0 481.892 5.194 50 5 JKBARN COc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)nc2c1 ZINC000012856908 556118211 /nfs/dbraw/zinc/11/82/11/556118211.db2.gz ZOODGXCXKUPNFW-UHFFFAOYSA-N 0 0 469.453 6.232 50 5 JKBARN COc1cc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c(C)cc1[N+](=O)[O-] ZINC000016043752 556123303 /nfs/dbraw/zinc/12/33/03/556123303.db2.gz UXLSUJXNXVULNZ-UHFFFAOYSA-N 0 0 475.526 5.965 50 5 JKBARN C[C@@H](OC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NC1CCCC1 ZINC000016043816 556123318 /nfs/dbraw/zinc/12/33/18/556123318.db2.gz BOOCCHFFCFEPFR-CYBMUJFWSA-N 0 0 482.480 5.369 50 5 JKBARN COc1ccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2[C@@H]2CCCC[C@@H]2C)cc1 ZINC000016044622 556124903 /nfs/dbraw/zinc/12/49/03/556124903.db2.gz KCWISLVOINIEGB-HRAATJIYSA-N 0 0 466.563 5.588 50 5 JKBARN CCOC(=O)C1=C(C)N(c2ccc(CC)cc2)C(C)=C(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1 ZINC000016161640 556127197 /nfs/dbraw/zinc/12/71/97/556127197.db2.gz IUUMXFNIWSUWCW-UHFFFAOYSA-N 0 0 478.545 5.435 50 5 JKBARN C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000024504870 556132681 /nfs/dbraw/zinc/13/26/81/556132681.db2.gz TUJRLWHQZJXEIM-NRFANRHFSA-N 0 0 489.575 5.627 50 5 JKBARN C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000024504866 556132690 /nfs/dbraw/zinc/13/26/90/556132690.db2.gz TUJRLWHQZJXEIM-OAQYLSRUSA-N 0 0 489.575 5.627 50 5 JKBARN COCc1c(C(=O)O[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)sc2cccc(F)c21 ZINC000012922068 556140548 /nfs/dbraw/zinc/14/05/48/556140548.db2.gz CECZAYFORYWLBX-NSHDSACASA-N 0 0 457.439 5.063 50 5 JKBARN COc1ccccc1[C@H]1[C@@H](C(=O)Nc2cc([N+](=O)[O-])c(F)cc2F)CCC(=O)N1c1ccc(C)cc1 ZINC000012925841 556143926 /nfs/dbraw/zinc/14/39/26/556143926.db2.gz YWMBFDMJCZFNFD-BVZFJXPGSA-N 0 0 495.482 5.313 50 5 JKBARN Cc1cccc2sc(N(Cc3ccccc3)C(=O)COC(=O)c3cc([N+](=O)[O-])c(F)cc3F)nc21 ZINC000024830115 556157797 /nfs/dbraw/zinc/15/77/97/556157797.db2.gz VCIPRBACFNCNJT-UHFFFAOYSA-N 0 0 497.479 5.181 50 5 JKBARN O=C(OCc1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1)c1ccccc1Cl ZINC000012959097 556162591 /nfs/dbraw/zinc/16/25/91/556162591.db2.gz IQEHJUUWRWEBKO-UHFFFAOYSA-N 0 0 456.932 6.366 50 5 JKBARN O=[N+]([O-])c1cc(COc2ccc(Cl)cc2Cl)ccc1Sc1nc2ccccc2s1 ZINC000012961440 556162915 /nfs/dbraw/zinc/16/29/15/556162915.db2.gz DAUOATIHVIYJEG-UHFFFAOYSA-N 0 0 463.367 7.242 50 5 JKBARN CC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2-c2nc3ccccc3s2)C1 ZINC000016890377 556171226 /nfs/dbraw/zinc/17/12/26/556171226.db2.gz LOTSZZDIFWHIEC-UHFFFAOYSA-N 0 0 478.555 5.090 50 5 JKBARN CC(=O)N1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3)c2-c2nc3ccccc3s2)C1 ZINC000016890388 556171262 /nfs/dbraw/zinc/17/12/62/556171262.db2.gz CIECEXMVZYQUBC-UHFFFAOYSA-N 0 0 478.555 5.090 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)CC1CCCCC1)CC2 ZINC000016943891 556181952 /nfs/dbraw/zinc/18/19/52/556181952.db2.gz OEWLETFHPZWJQP-QHCPKHFHSA-N 0 0 468.550 5.087 50 5 JKBARN CCOC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n2CCc1ccc(OC)cc1 ZINC000025150594 556191191 /nfs/dbraw/zinc/19/11/91/556191191.db2.gz NMDSKBBFIOAVRR-UHFFFAOYSA-N 0 0 491.569 5.665 50 5 JKBARN Cc1cc(C)cc(-c2ccc(-n3cncc3C(=O)N(C)Cc3c4ccccc4cc4ccccc43)cc2)c1 ZINC000025165726 556201900 /nfs/dbraw/zinc/20/19/00/556201900.db2.gz NJFNTUVULZBFPK-UHFFFAOYSA-N 0 0 495.626 7.735 50 5 JKBARN O=C(Nc1nc2c(ccc3ccccc23)s1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1 ZINC000013016855 556208913 /nfs/dbraw/zinc/20/89/13/556208913.db2.gz DAJSMMQPWAEXRI-UHFFFAOYSA-N 0 0 454.511 6.222 50 5 JKBARN CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])c2C1 ZINC000025391348 556212489 /nfs/dbraw/zinc/21/24/89/556212489.db2.gz NMSHDUUBVDNNSV-OAHLLOKOSA-N 0 0 495.963 5.743 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c1 ZINC000025577260 556223409 /nfs/dbraw/zinc/22/34/09/556223409.db2.gz DAOURFKLZJKTNB-RSXGOPAZSA-N 0 0 490.346 7.297 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000025579126 556224639 /nfs/dbraw/zinc/22/46/39/556224639.db2.gz NCNUXRAGCUBQSX-HYBUGGRVSA-N 0 0 465.893 5.508 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@]3(C)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000025579449 556224964 /nfs/dbraw/zinc/22/49/64/556224964.db2.gz ZZSIJAYJTSXTHO-BWKNWUBXSA-N 0 0 479.920 5.682 50 5 JKBARN COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000025581973 556225472 /nfs/dbraw/zinc/22/54/72/556225472.db2.gz UXGJPSQAYOKHKS-JTHBVZDNSA-N 0 0 480.318 5.608 50 5 JKBARN CC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12 ZINC000025581636 556225497 /nfs/dbraw/zinc/22/54/97/556225497.db2.gz BUCFGWBMWGSIKZ-UHFFFAOYSA-N 0 0 474.516 6.539 50 5 JKBARN CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000025582094 556225843 /nfs/dbraw/zinc/22/58/43/556225843.db2.gz WEWBUNOPFNABHK-LADGPHEKSA-N 0 0 478.346 6.162 50 5 JKBARN CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000025582100 556225849 /nfs/dbraw/zinc/22/58/49/556225849.db2.gz WEWBUNOPFNABHK-ISKFKSNPSA-N 0 0 478.346 6.162 50 5 JKBARN CC(C)(C)c1ccc(NC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000025694530 556230815 /nfs/dbraw/zinc/23/08/15/556230815.db2.gz AEKQMBKZBVYORI-UHFFFAOYSA-N 0 0 464.565 6.865 50 5 JKBARN O=[N+]([O-])c1cc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)ccc1Cl ZINC000025783077 556234728 /nfs/dbraw/zinc/23/47/28/556234728.db2.gz UWCLEAZBNKVCPS-SIKLNZKXSA-N 0 0 458.276 6.283 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1 ZINC000025783085 556235032 /nfs/dbraw/zinc/23/50/32/556235032.db2.gz ROXDGYMDQHHARK-IFMALSPDSA-N 0 0 458.276 6.283 50 5 JKBARN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000025783316 556235365 /nfs/dbraw/zinc/23/53/65/556235365.db2.gz YRAMATYAJBHSPU-NZQKXSOJSA-N 0 0 498.764 6.561 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2c3ccccc3cc3ccccc32)NC(=O)c2ccc(C)cc2)cc1 ZINC000017185893 556235499 /nfs/dbraw/zinc/23/54/99/556235499.db2.gz HZKOOYJTKOWKGY-COEJQBHMSA-N 0 0 470.572 7.019 50 5 JKBARN O=c1cc(CSc2nnc(-c3sc4ccccc4c3Cl)o2)c2c(ccc3ccccc32)o1 ZINC000013062495 556257491 /nfs/dbraw/zinc/25/74/91/556257491.db2.gz ZXSFPHLQVQZKAX-UHFFFAOYSA-N 0 0 476.966 7.157 50 5 JKBARN CC(C)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCc1c(Cl)cccc1Cl ZINC000013062401 556257548 /nfs/dbraw/zinc/25/75/48/556257548.db2.gz XYTUECNKCKTYQN-QGZVFWFLSA-N 0 0 459.713 5.053 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)N[C@H](C)c1ccc(Cl)cc1 ZINC000013063150 556259308 /nfs/dbraw/zinc/25/93/08/556259308.db2.gz GJCMWGZOQLHHBR-OAHLLOKOSA-N 0 0 496.976 5.565 50 5 JKBARN CC(C)c1ccc2oc(-c3cc(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)ccc3Cl)nc2c1 ZINC000027136764 556274395 /nfs/dbraw/zinc/27/43/95/556274395.db2.gz YLAWVYMPUZQHNT-UHFFFAOYSA-N 0 0 470.312 7.086 50 5 JKBARN O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000027466343 556278957 /nfs/dbraw/zinc/27/89/57/556278957.db2.gz HBCGFWPRAOLJAE-UHFFFAOYSA-N 0 0 460.229 5.293 50 5 JKBARN O=c1c(-c2ccccc2NCc2ccccc2)nc2cc3ccccc3cc2n1Cc1ccccc1 ZINC000027469403 556279087 /nfs/dbraw/zinc/27/90/87/556279087.db2.gz AQQVGKFAHNNKHZ-UHFFFAOYSA-N 0 0 467.572 6.877 50 5 JKBARN O=[N+]([O-])c1ccc(-c2ccc(-c3[nH]c(-c4c[nH]c5ccccc45)nc3-c3ccccc3)cc2)cc1 ZINC000027474516 556280048 /nfs/dbraw/zinc/28/00/48/556280048.db2.gz OUQWORNSYCMJBI-UHFFFAOYSA-N 0 0 456.505 7.467 50 5 JKBARN O=C1S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C(=O)N1c1ccccc1 ZINC000027496646 556280877 /nfs/dbraw/zinc/28/08/77/556280877.db2.gz DEFXGNMZSOPRIT-UDWIEESQSA-N 0 0 463.427 5.536 50 5 JKBARN Cc1cc2nc(-c3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3Cl)oc2cc1C ZINC000027499824 556281155 /nfs/dbraw/zinc/28/11/55/556281155.db2.gz GWWYSNONUPCHDT-UHFFFAOYSA-N 0 0 456.285 6.579 50 5 JKBARN Cc1ccc2oc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4Br)c3C)nc2c1 ZINC000027500822 556281456 /nfs/dbraw/zinc/28/14/56/556281456.db2.gz KJUHONRQKYNHOP-UHFFFAOYSA-N 0 0 466.291 6.035 50 5 JKBARN O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000027501110 556281761 /nfs/dbraw/zinc/28/17/61/556281761.db2.gz SYTMZUUDQAKBMX-UHFFFAOYSA-N 0 0 464.692 6.060 50 5 JKBARN O=C(Nc1cccc2ccccc21)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Br)cc1 ZINC000027500865 556281779 /nfs/dbraw/zinc/28/17/79/556281779.db2.gz CVGFPCSBIBIANK-UHFFFAOYSA-N 0 0 490.313 6.015 50 5 JKBARN Cc1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027521002 556283948 /nfs/dbraw/zinc/28/39/48/556283948.db2.gz GBBOKTUWWHPYDP-STZFKDTASA-N 0 0 480.318 5.075 50 5 JKBARN CCCCc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000027521137 556284242 /nfs/dbraw/zinc/28/42/42/556284242.db2.gz QVCXGNFMTGEZOO-JLPGSUDCSA-N 0 0 461.493 5.486 50 5 JKBARN Cc1cc(C)cc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2Br)c1 ZINC000027521654 556284796 /nfs/dbraw/zinc/28/47/96/556284796.db2.gz CHGIOUQRAYWWQN-HYARGMPZSA-N 0 0 494.345 5.384 50 5 JKBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000027521896 556285091 /nfs/dbraw/zinc/28/50/91/556285091.db2.gz QAPYHWHYKIGSGK-NDENLUEZSA-N 0 0 486.311 5.320 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(F)cc2Cl)c(C)c1 ZINC000027521952 556285354 /nfs/dbraw/zinc/28/53/54/556285354.db2.gz UWPWLEKMSHISGY-UUYOSTAYSA-N 0 0 467.884 5.414 50 5 JKBARN O=C(Nc1cc(Cl)cc(Cl)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 ZINC000027522137 556285726 /nfs/dbraw/zinc/28/57/26/556285726.db2.gz YDEHGVSOYHAVCW-IUXPMGMMSA-N 0 0 462.314 5.373 50 5 JKBARN Cc1cc(Cl)ccc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1F ZINC000027522093 556285807 /nfs/dbraw/zinc/28/58/07/556285807.db2.gz AHJCAXFXSSZBGO-BKUYFWCQSA-N 0 0 453.857 5.105 50 5 JKBARN Cc1ccc(Cl)cc1NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000027522265 556286019 /nfs/dbraw/zinc/28/60/19/556286019.db2.gz BKWCPVLZKPMEOX-IWIPYMOSSA-N 0 0 491.975 6.264 50 5 JKBARN O=C(Nc1ccccc1Br)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)C1CCCCC1 ZINC000027522305 556286065 /nfs/dbraw/zinc/28/60/65/556286065.db2.gz UGCZKHBIKQOHJW-ZHZULCJRSA-N 0 0 472.339 5.033 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000027522249 556286105 /nfs/dbraw/zinc/28/61/05/556286105.db2.gz DZCNRMXMJTZOJE-ULJHMMPZSA-N 0 0 457.530 5.610 50 5 JKBARN O=C(Nc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1)c1ccc(Br)cc1 ZINC000027522698 556286758 /nfs/dbraw/zinc/28/67/58/556286758.db2.gz HCUIZSYVKKIWTB-UHFFFAOYSA-N 0 0 474.698 5.515 50 5 JKBARN Cc1ccc(NC=C2c3ccccc3C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1[N+](=O)[O-] ZINC000018113839 556289336 /nfs/dbraw/zinc/28/93/36/556289336.db2.gz JIHILFMXJMAVNI-DEDYPNTBSA-N 0 0 467.403 5.562 50 5 JKBARN Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 ZINC000027534094 556293925 /nfs/dbraw/zinc/29/39/25/556293925.db2.gz SMYJMQQSTCUNAO-UHFFFAOYSA-N 0 0 477.542 5.205 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Nc3ccccc3Nc3c2c(-c2ccccc2)nn3-c2ccccc2)c1 ZINC000013097499 556294144 /nfs/dbraw/zinc/29/41/44/556294144.db2.gz IFLLEVLVFMYEMN-AREMUKBSSA-N 0 0 459.509 6.706 50 5 JKBARN CCCCN(C(=O)c1ccc(OS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1)c1ccccc1 ZINC000013098159 556296715 /nfs/dbraw/zinc/29/67/15/556296715.db2.gz FESACUGOKAIAGD-UHFFFAOYSA-N 0 0 468.531 5.118 50 5 JKBARN COc1ccc(CN(C)Cn2nc(-c3ccc([N+](=O)[O-])cc3)n(-c3ccccc3)c2=S)cc1OC ZINC000013098917 556298960 /nfs/dbraw/zinc/29/89/60/556298960.db2.gz YOKDPJZEIAVNSB-UHFFFAOYSA-N 0 0 491.573 5.085 50 5 JKBARN O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000013101747 556302340 /nfs/dbraw/zinc/30/23/40/556302340.db2.gz UXUQVHNRWJXLDA-UHFFFAOYSA-N 0 0 497.939 5.425 50 5 JKBARN CN(C)c1ccc([C@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2c[nH]c3ccccc32)cc1 ZINC000013129542 556353044 /nfs/dbraw/zinc/35/30/44/556353044.db2.gz XPLKRAJDAFYKJP-FQEVSTJZSA-N 0 0 462.937 5.357 50 5 JKBARN C[C@@H](OC(=O)c1c2ccccc2nc2c1C[C@@H](C(C)(C)C)CC2)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000013129558 556353049 /nfs/dbraw/zinc/35/30/49/556353049.db2.gz NDQUMBDKEWLPHN-SJORKVTESA-N 0 0 475.545 5.478 50 5 JKBARN Cc1c(OC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)ccc2c3ccccc3c(=O)oc12 ZINC000019800759 556378135 /nfs/dbraw/zinc/37/81/35/556378135.db2.gz RBUGMJHRBVVZPN-JOCHJYFZSA-N 0 0 473.525 5.296 50 5 JKBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1)Nc1ccccc1OC(F)F ZINC000032670186 556467916 /nfs/dbraw/zinc/46/79/16/556467916.db2.gz HWCRYPNKOJCNSA-UHFFFAOYSA-N 0 0 470.457 5.266 50 5 JKBARN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1oc2ccc(F)cc2c1-c1cnn(-c2ccccc2)c1 ZINC000032934968 556550234 /nfs/dbraw/zinc/55/02/34/556550234.db2.gz ZHJXDHOEUMJGNA-UHFFFAOYSA-N 0 0 460.396 5.724 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2nc(-c3ccco3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21 ZINC000008654812 562948663 /nfs/dbraw/zinc/94/86/63/562948663.db2.gz WGKLIVMJIAKZEE-UXHICEINSA-N 0 0 461.522 5.325 50 5 biogenic JKBARN CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1 ZINC000008671537 562949565 /nfs/dbraw/zinc/94/95/65/562949565.db2.gz GTQWIJVTMUUJMN-UHFFFAOYSA-N 0 0 464.547 5.218 50 5 aggregator JKBARN COc1c(OC(C)=O)ccc(/C=C/c2ccc3cccc(OCc4ccccc4)c3n2)c1[N+](=O)[O-] ZINC000008682320 562951352 /nfs/dbraw/zinc/95/13/52/562951352.db2.gz KVOBKDRHLQHZKR-NTCAYCPXSA-N 0 0 470.481 5.826 50 5 JKBARN Cc1nn(CCCC(=O)Nc2cc(Oc3cc(C)ccc3C)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-] ZINC000008682564 562951497 /nfs/dbraw/zinc/95/14/97/562951497.db2.gz ALOBBIRGYDZNEJ-UHFFFAOYSA-N 0 0 467.482 5.144 50 5 JKBARN Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000008685531 562952514 /nfs/dbraw/zinc/95/25/14/562952514.db2.gz BZNYECRBXJYJKV-UHFFFAOYSA-N 0 0 494.356 5.044 50 5 aggregator JKBARN O=C(c1ccccc1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033716137 563110773 /nfs/dbraw/zinc/11/07/73/563110773.db2.gz XBOBHRFVHCOBMV-BOSJPIGCSA-N 0 0 482.496 5.940 50 5 JKBARN CCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C/c1ccco1 ZINC000008440905 569590207 /nfs/dbraw/zinc/59/02/07/569590207.db2.gz GONSRVLFODLJHV-FOWTUZBSSA-N 0 0 479.401 5.530 50 5 JKBARN O=C(CSc1nc(-c2ccccc2)nc2c3ccccc3ccc12)Nc1cccc(C(F)(F)F)c1 ZINC000008445949 569590722 /nfs/dbraw/zinc/59/07/22/569590722.db2.gz IMTIOEAFEVFVSN-UHFFFAOYSA-N 0 0 489.522 7.200 50 5 JKBARN Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)s1 ZINC000008450855 569590968 /nfs/dbraw/zinc/59/09/68/569590968.db2.gz OFFKCLIBICCJKS-UHFFFAOYSA-N 0 0 458.543 5.142 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(C)cc4)CCC[C@@H]3[C@H]2c2ccc(C)cc2)n1 ZINC000008455381 569591597 /nfs/dbraw/zinc/59/15/97/569591597.db2.gz JUQKZCJFATZVTA-MHAKDPNMSA-N 0 0 483.572 5.865 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)n1 ZINC000008455601 569591674 /nfs/dbraw/zinc/59/16/74/569591674.db2.gz ISUVVAXPXKUSAN-YORRSOOJSA-N 0 0 491.498 5.526 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)n1 ZINC000008455451 569591728 /nfs/dbraw/zinc/59/17/28/569591728.db2.gz WZHHHDJSUCNATG-JUMULKAOSA-N 0 0 455.518 5.248 50 5 JKBARN COc1cc(/C=C/C(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1 ZINC000008717302 569596685 /nfs/dbraw/zinc/59/66/85/569596685.db2.gz JJZAAKMHLHLUBX-PKNBQFBNSA-N 0 0 497.345 5.905 50 5 JKBARN Cc1cccc2c(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc(-c3ccc(Cl)cc3)nc12 ZINC000008721556 569598545 /nfs/dbraw/zinc/59/85/45/569598545.db2.gz JBLNSLGFHHQXGM-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN CC[C@H](OC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)C(=O)c1ccccc1 ZINC000008722142 569598815 /nfs/dbraw/zinc/59/88/15/569598815.db2.gz RFIOAMMMUDLZEF-FQEVSTJZSA-N 0 0 450.403 5.114 50 5 JKBARN O=[N+]([O-])c1ccc(OP(=O)(Oc2ccc([N+](=O)[O-])cc2)Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000059699263 569607568 /nfs/dbraw/zinc/60/75/68/569607568.db2.gz RZSPPBDBWOJRII-UHFFFAOYSA-N 0 0 461.279 5.056 50 5 in-vitro JKBARN CCCCOc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3Br)no2)cc1 ZINC000061997107 569609874 /nfs/dbraw/zinc/60/98/74/569609874.db2.gz FHMMBMIGPHCLQH-UHFFFAOYSA-N 0 0 460.284 5.444 50 5 JKBARN Cc1ccc(OCCCn2c(=O)c3ccccc3nc2-c2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000062588322 569612230 /nfs/dbraw/zinc/61/22/30/569612230.db2.gz GDBRBJPSBRBCPQ-UHFFFAOYSA-N 0 0 494.345 5.512 50 5 JKBARN O=[N+]([O-])c1cc(CN2CCN(c3ccccc3F)CC2)ccc1Sc1ccc(Cl)cc1 ZINC000063111066 569615145 /nfs/dbraw/zinc/61/51/45/569615145.db2.gz MJGWVYCQRIOEDY-UHFFFAOYSA-N 0 0 457.958 5.861 50 5 JKBARN Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)nc(C)n2)cc1 ZINC000033014173 569617999 /nfs/dbraw/zinc/61/79/99/569617999.db2.gz YIOGKMUWNPPWTF-UHFFFAOYSA-N 0 0 454.490 5.741 50 5 JKBARN COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)/C=C\c1cccc([N+](=O)[O-])c1 ZINC000033455807 569626516 /nfs/dbraw/zinc/62/65/16/569626516.db2.gz LFZAMPGNYXGHSI-YHYXMXQVSA-N 0 0 487.331 5.524 50 5 JKBARN O=C(/C=C\c1ccccc1[N+](=O)[O-])OCc1ccc(COC(=O)/C=C\c2ccccc2[N+](=O)[O-])cc1 ZINC000033674517 569630563 /nfs/dbraw/zinc/63/05/63/569630563.db2.gz JLORYOFCSZFXEX-VMNXYWKNSA-N 0 0 488.452 5.016 50 5 JKBARN O=C1[C@H](c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)N[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1 ZINC000033926911 569637710 /nfs/dbraw/zinc/63/77/10/569637710.db2.gz GJIMZCRNDFWIFS-KXSOJQAOSA-N 0 0 493.519 6.025 50 5 JKBARN O=C(c1ccco1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000034107886 569639571 /nfs/dbraw/zinc/63/95/71/569639571.db2.gz ODAXEJLETUYBIE-IOMAZRRQSA-N 0 0 472.457 5.533 50 5 JKBARN O=C(c1ccccc1F)N(c1ccc(F)cc1)C1CCN(Cc2ccccc2[N+](=O)[O-])CC1 ZINC000034675633 569641073 /nfs/dbraw/zinc/64/10/73/569641073.db2.gz RYSXFRNPOIQSCG-UHFFFAOYSA-N 0 0 451.473 5.184 50 5 JKBARN Cc1ccc(N(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000034678789 569642588 /nfs/dbraw/zinc/64/25/88/569642588.db2.gz SEPWNLALHFPNSY-UHFFFAOYSA-N 0 0 479.602 5.072 50 5 JKBARN Cc1ccc(N(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)S(=O)(=O)c2cccc(C)c2)cc1 ZINC000034678792 569642628 /nfs/dbraw/zinc/64/26/28/569642628.db2.gz HPXGHRKKXSNKQP-UHFFFAOYSA-N 0 0 479.602 5.072 50 5 JKBARN Cc1ccc(C(=O)Nc2ccc(N3CCCN(Cc4ccc(F)cc4F)C3=O)cc2)cc1[N+](=O)[O-] ZINC000034733996 569653645 /nfs/dbraw/zinc/65/36/45/569653645.db2.gz WCNPORBGRRRYOA-UHFFFAOYSA-N 0 0 480.471 5.266 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@@H]1c1nc2cc(-c3ccccc3C(F)(F)F)ccc2o1 ZINC000034908355 569671104 /nfs/dbraw/zinc/67/11/04/569671104.db2.gz YONHHJAKZIBXTH-OAQYLSRUSA-N 0 0 481.430 6.399 50 5 JKBARN Cc1cc(-c2ccc3oc([C@@H]4CCCN4C(=O)Nc4ccc([N+](=O)[O-])cc4)nc3c2)ccc1F ZINC000034908690 569671233 /nfs/dbraw/zinc/67/12/33/569671233.db2.gz PARGBMFTIVKXEJ-QFIPXVFZSA-N 0 0 460.465 6.220 50 5 JKBARN CNc1ccc(C=C(Cl)c2nc(=O)c3c([nH]2)sc(C)c3-c2ccccc2)cc1[N+](=O)[O-] ZINC000069263192 569692525 /nfs/dbraw/zinc/69/25/25/569692525.db2.gz LKZLLUPHVWATPI-XNTDXEJSSA-N 0 0 452.923 6.059 50 5 JKBARN COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cc1)=NCC2 ZINC000035623016 569705530 /nfs/dbraw/zinc/70/55/30/569705530.db2.gz QVHGOJMETBSBMB-UHFFFAOYSA-N 0 0 494.935 5.497 50 5 JKBARN C[C@@H](CC(=O)NCCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1)CC(C)(C)C ZINC000035688165 569706906 /nfs/dbraw/zinc/70/69/06/569706906.db2.gz BQVZKBKVNDKOMP-SFHVURJKSA-N 0 0 484.553 5.119 50 5 JKBARN O=c1[nH]n(C2CCCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3cc4ccccc4[nH]c3=O)c12 ZINC000079485306 569707449 /nfs/dbraw/zinc/70/74/49/569707449.db2.gz DYWGTAYXPKVDAW-UHFFFAOYSA-N 0 0 494.551 6.124 50 5 JKBARN O=c1[nH]n(C2CCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3ccc4ncccc4c3)c12 ZINC000079502206 569707704 /nfs/dbraw/zinc/70/77/04/569707704.db2.gz WDRFKWVUHGCHST-UHFFFAOYSA-N 0 0 450.498 6.462 50 5 JKBARN COc1cc(-c2c3oc4c(ccc(O)c4C)c3nc3c2c(=O)[nH]n3C(C)C)ccc1OCC(C)C ZINC000079501884 569707761 /nfs/dbraw/zinc/70/77/61/569707761.db2.gz YPUDGQVRHQIECW-UHFFFAOYSA-N 0 0 475.545 6.342 50 5 JKBARN O=C(CCc1c(-c2ccccc2)nc2ccc(-c3cccc([N+](=O)[O-])c3)cn21)NC1CCCCC1 ZINC000085409040 569710313 /nfs/dbraw/zinc/71/03/13/569710313.db2.gz NPAWBUBJIIGIFJ-UHFFFAOYSA-N 0 0 468.557 5.958 50 5 JKBARN Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CC(C)C)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000035773902 569710921 /nfs/dbraw/zinc/71/09/21/569710921.db2.gz PMCVJEGZRWLKJI-UHFFFAOYSA-N 0 0 497.592 5.431 50 5 JKBARN CC[P@](=Nc1cc([N+](=O)[O-])ccc1OC)(c1c(C)nn(-c2ccccc2)c1C)C(C)(C)C ZINC000089272270 569718191 /nfs/dbraw/zinc/71/81/91/569718191.db2.gz VDLLUSDKYUKVDI-YTTGMZPUSA-N 0 0 454.511 6.383 50 5 JKBARN CCn1cc([C@@H](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccc(C)cc2)c2ccccc21 ZINC000035872135 569719235 /nfs/dbraw/zinc/71/92/35/569719235.db2.gz GZIJGEQILHJFBN-MHZLTWQESA-N 0 0 496.611 5.749 50 5 JKBARN CCCCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872553 569719485 /nfs/dbraw/zinc/71/94/85/569719485.db2.gz VQQDSJPYHSFEMH-RUZDIDTESA-N 0 0 469.585 6.426 50 5 JKBARN CC[C@@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872489 569719486 /nfs/dbraw/zinc/71/94/86/569719486.db2.gz RVTHYTJGQDWLKO-YKSBVNFPSA-N 0 0 455.558 6.035 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NC1CC1 ZINC000035872639 569719556 /nfs/dbraw/zinc/71/95/56/569719556.db2.gz AIPWWXIKNUSPGB-QHCPKHFHSA-N 0 0 457.505 5.538 50 5 JKBARN CC(C)[C@@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872600 569719571 /nfs/dbraw/zinc/71/95/71/569719571.db2.gz MDRPHBGWNLPALT-CJFMBICVSA-N 0 0 487.575 6.420 50 5 JKBARN CC(C)[C@@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872676 569719602 /nfs/dbraw/zinc/71/96/02/569719602.db2.gz KPEBNQCBNAYMJM-CJFMBICVSA-N 0 0 487.575 6.420 50 5 JKBARN CCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872624 569719604 /nfs/dbraw/zinc/71/96/04/569719604.db2.gz CBSXDVNVZXHIDS-QHCPKHFHSA-N 0 0 459.521 5.785 50 5 JKBARN COCCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872590 569719626 /nfs/dbraw/zinc/71/96/26/569719626.db2.gz LAMYPHORUBOUCJ-DEOSSOPVSA-N 0 0 489.547 5.412 50 5 JKBARN COc1ccc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)o2)c([N+](=O)[O-])c1 ZINC000095116510 569722079 /nfs/dbraw/zinc/72/20/79/569722079.db2.gz YPXBQXQRJXOGGB-UHFFFAOYSA-N 0 0 475.423 5.735 50 5 JKBARN Cc1ccc(C(=O)N2CCN(c3nc(C4CC4)nc4sc5c(c43)CCCCC5)CC2)cc1[N+](=O)[O-] ZINC000035892199 569722349 /nfs/dbraw/zinc/72/23/49/569722349.db2.gz PJQJGQDETAUTKI-UHFFFAOYSA-N 0 0 491.617 5.017 50 5 JKBARN CC[C@H](C)c1nc2sc3c(c2c(N2CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC2)n1)CCCCC3 ZINC000035892338 569722429 /nfs/dbraw/zinc/72/24/29/569722429.db2.gz JEQFDEHODCWQLU-KRWDZBQOSA-N 0 0 493.633 5.344 50 5 JKBARN O=c1c2ccc3sc4ccccc4c4ccc(c(=O)n1-c1ccc(Br)cn1)c2c34 ZINC000095470776 569723283 /nfs/dbraw/zinc/72/32/83/569723283.db2.gz DTYVTOGGBRUEIS-UHFFFAOYSA-N 0 0 459.324 5.467 50 5 JKBARN C[C@H]1Oc2ccccc2C=C1c1c2oc3cc(O)ccc3c2nc2c1c(=O)[nH]n2C1CCCCCC1 ZINC000095473726 569724084 /nfs/dbraw/zinc/72/40/84/569724084.db2.gz NJENGFWPCDENOP-MRXNPFEDSA-N 0 0 481.552 6.959 50 5 JKBARN O=c1[nH]n(C2CCCC2)c2nc3c4ccc(O)cc4oc3c(-c3cc4cc5c(cc4[nH]c3=O)OCO5)c12 ZINC000095475858 569724137 /nfs/dbraw/zinc/72/41/37/569724137.db2.gz JXUQVNQITOKLLD-UHFFFAOYSA-N 0 0 496.479 5.094 50 5 JKBARN O=c1[nH]n(C2CCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3cc4cccc5c4n(c3=O)CC5)c12 ZINC000095475571 569724190 /nfs/dbraw/zinc/72/41/90/569724190.db2.gz AXBFAZCMKDMQCP-UHFFFAOYSA-N 0 0 492.535 5.785 50 5 JKBARN Cc1ccccc1N1C(=O)CS[C@H]1c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000035908761 569724277 /nfs/dbraw/zinc/72/42/77/569724277.db2.gz DPRNRSWIUPHXKX-QHCPKHFHSA-N 0 0 467.934 5.588 50 5 JKBARN COc1ccc2cc(-c3c4oc5cc(O)ccc5c4nc4c3c(=O)[nH]n4C3CCCC3)c(=O)[nH]c2c1 ZINC000095479341 569724500 /nfs/dbraw/zinc/72/45/00/569724500.db2.gz ORPPVCHBOHEYRE-UHFFFAOYSA-N 0 0 482.496 5.374 50 5 JKBARN Cc1ccc(N2C(=O)CS[C@@H]2c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1 ZINC000035912295 569727366 /nfs/dbraw/zinc/72/73/66/569727366.db2.gz VXDUWDRLWKXIPW-HSZRJFAPSA-N 0 0 467.934 5.588 50 5 JKBARN COc1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cc1 ZINC000035912323 569727440 /nfs/dbraw/zinc/72/74/40/569727440.db2.gz QDPZAGPDOWSRGQ-HSZRJFAPSA-N 0 0 483.933 5.288 50 5 JKBARN CCc1ccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1 ZINC000035912429 569727492 /nfs/dbraw/zinc/72/74/92/569727492.db2.gz YXCBXBRCYQSJAK-DEOSSOPVSA-N 0 0 481.961 5.842 50 5 JKBARN CCc1ccc(N2C(=O)CS[C@@H]2c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1 ZINC000035912434 569727618 /nfs/dbraw/zinc/72/76/18/569727618.db2.gz ZCBGJHOAYQDQBI-RUZDIDTESA-N 0 0 461.543 5.497 50 5 JKBARN O=C(Nc1ccc([C@H]2SCC(=O)N2c2ccc3c(c2)CCC3)cc1)c1cccc([N+](=O)[O-])c1 ZINC000035925179 569728628 /nfs/dbraw/zinc/72/86/28/569728628.db2.gz WHLWETHHESFQQM-RUZDIDTESA-N 0 0 459.527 5.114 50 5 JKBARN CC(C)(C)c1ccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000035928090 569730793 /nfs/dbraw/zinc/73/07/93/569730793.db2.gz VMVVEOWWYMOSOZ-VWLOTQADSA-N 0 0 475.570 5.923 50 5 JKBARN Cc1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1F ZINC000035928605 569731165 /nfs/dbraw/zinc/73/11/65/569731165.db2.gz BZPAQGDZURMBTE-HSZRJFAPSA-N 0 0 451.479 5.073 50 5 JKBARN CC(C)COc1nc(-c2ccc(F)cc2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000096203391 569737258 /nfs/dbraw/zinc/73/72/58/569737258.db2.gz KZGVECIRDCBQHA-UHFFFAOYSA-N 0 0 475.480 5.269 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc([N+](=O)[O-])c1)N1CCCC1 ZINC000097954590 569747710 /nfs/dbraw/zinc/74/77/10/569747710.db2.gz NLYGQHYHTGRYEZ-XMMPIXPASA-N 0 0 498.539 5.650 50 5 JKBARN CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C\c1cn(-c2ccccc2)nc1-c1ccccc1OC ZINC000097999039 569749229 /nfs/dbraw/zinc/74/92/29/569749229.db2.gz ONRLLRLMVKSAJY-YPKPFQOOSA-N 0 0 470.485 5.198 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4ccc(C)cc4)CCC[C@@H]3[C@@H]2c2ccc(C)cc2)n1 ZINC000098087353 569750593 /nfs/dbraw/zinc/75/05/93/569750593.db2.gz JUQKZCJFATZVTA-KARQZZKSSA-N 0 0 483.572 5.865 50 5 JKBARN CCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C\c1ccco1 ZINC000100177516 569754830 /nfs/dbraw/zinc/75/48/30/569754830.db2.gz GONSRVLFODLJHV-VBKFSLOCSA-N 0 0 479.401 5.530 50 5 JKBARN CCN(CCNc1ccc(Cl)cc1[N+](=O)[O-])c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000100217539 569755706 /nfs/dbraw/zinc/75/57/06/569755706.db2.gz NATVMZAAPFQVLM-UHFFFAOYSA-N 0 0 477.783 5.022 50 5 JKBARN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=Cc1ccc(Cl)cc1 ZINC000100556871 569764431 /nfs/dbraw/zinc/76/44/31/569764431.db2.gz VUNKWDUZPNINDI-UHFFFAOYSA-N 0 0 468.765 5.542 50 5 JKBARN CCc1ccc2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000100654768 569766143 /nfs/dbraw/zinc/76/61/43/569766143.db2.gz QXJYJYTUKNIVNX-UHFFFAOYSA-N 0 0 454.438 5.929 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)c1 ZINC000100666592 569766347 /nfs/dbraw/zinc/76/63/47/569766347.db2.gz XWDULHNYLKZVPB-IRLDBZIGSA-N 0 0 458.276 6.283 50 5 JKBARN Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000100671167 569766425 /nfs/dbraw/zinc/76/64/25/569766425.db2.gz MGJFORMZOSVLBK-OFNKIYASSA-N 0 0 454.313 6.452 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 ZINC000100727274 569767929 /nfs/dbraw/zinc/76/79/29/569767929.db2.gz DAOURFKLZJKTNB-AHWVRZQESA-N 0 0 490.346 7.297 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000100727369 569767946 /nfs/dbraw/zinc/76/79/46/569767946.db2.gz XLPSVOPLKSHQQR-AHWVRZQESA-N 0 0 490.346 7.297 50 5 JKBARN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)o1 ZINC000036352207 569771366 /nfs/dbraw/zinc/77/13/66/569771366.db2.gz WZEAJZSZMAXYGL-RXVVDRJESA-N 0 0 454.280 5.501 50 5 JKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000036408648 569775495 /nfs/dbraw/zinc/77/54/95/569775495.db2.gz HXLDLGPOKADBKW-YYQUZTFQSA-N 0 0 466.793 5.890 50 5 JKBARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000100951003 569777727 /nfs/dbraw/zinc/77/77/27/569777727.db2.gz UQINBBCJUOGENP-VWLOTQADSA-N 0 0 473.533 5.720 50 5 JKBARN O=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1cccc(N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1 ZINC000100987179 569778626 /nfs/dbraw/zinc/77/86/26/569778626.db2.gz XGOQSJXSEHUDEH-PLQXJYEYSA-N 0 0 498.491 5.200 50 5 JKBARN O=C(Nc1nc2n(n1)[C@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000101004871 569778898 /nfs/dbraw/zinc/77/88/98/569778898.db2.gz ZBHKQCSFTHXCMP-NRFANRHFSA-N 0 0 490.882 5.287 50 5 JKBARN CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)o1 ZINC000036636102 569779517 /nfs/dbraw/zinc/77/95/17/569779517.db2.gz BMQPNMDZRZVTKY-SIKLNZKXSA-N 0 0 468.307 5.755 50 5 JKBARN O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2 ZINC000101020486 569779684 /nfs/dbraw/zinc/77/96/84/569779684.db2.gz AIHCKNJVFMRKQY-PZVJUEDKSA-N 0 0 498.930 5.548 50 5 JKBARN O=[N+]([O-])c1cccc(C=CNc2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)c1 ZINC000101088388 569782147 /nfs/dbraw/zinc/78/21/47/569782147.db2.gz OKPZSMSFCAKNTK-OUKQBFOZSA-N 0 0 484.603 5.366 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCc1nc(-c2ccc(Cl)cc2)no1)Cc1ccccc1 ZINC000037380911 569785049 /nfs/dbraw/zinc/78/50/49/569785049.db2.gz GXQZWBFNLRPVLT-UHFFFAOYSA-N 0 0 462.893 5.183 50 5 JKBARN CC(C)COc1nc(-c2cccs2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000037384924 569785955 /nfs/dbraw/zinc/78/59/55/569785955.db2.gz ZWFVDYQNZXNXIF-UHFFFAOYSA-N 0 0 463.519 5.191 50 5 JKBARN O=C(Nc1ccc(-n2nc(OCc3ccc(F)cc3)nc2-c2ccco2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000037385147 569786098 /nfs/dbraw/zinc/78/60/98/569786098.db2.gz MXOWNSZKPXSRRY-UHFFFAOYSA-N 0 0 499.458 5.406 50 5 JKBARN CC(C)C(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3sc4cc([N+](=O)[O-])ccc4n23)CC1 ZINC000037419801 569788545 /nfs/dbraw/zinc/78/85/45/569788545.db2.gz DPZBKZWKMIVSKG-UHFFFAOYSA-N 0 0 498.008 5.078 50 5 JKBARN COc1ccc(-c2c(=O)c(C)nn(-c3ccc(Cl)cc3)c2NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000101289381 569789808 /nfs/dbraw/zinc/78/98/08/569789808.db2.gz NNKZQRVGVSQONG-UHFFFAOYSA-N 0 0 490.903 5.030 50 5 JKBARN O=C(Nc1oc2ccccc2c(=O)c1-c1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000101326042 569793419 /nfs/dbraw/zinc/79/34/19/569793419.db2.gz WXVVXKOHYHOWGA-UHFFFAOYSA-N 0 0 455.253 5.927 50 5 JKBARN O=C(Nc1oc2ccccc2c(=O)c1-c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000101344803 569793878 /nfs/dbraw/zinc/79/38/78/569793878.db2.gz DBKQJXHBBMHMQY-UHFFFAOYSA-N 0 0 455.253 5.927 50 5 JKBARN COc1cc(/C=C2/SC(=O)N(CC(C)C)C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000101349964 569794032 /nfs/dbraw/zinc/79/40/32/569794032.db2.gz WNFVCJLLRODVKU-VXLYETTFSA-N 0 0 476.938 5.528 50 5 JKBARN COc1cccc(-c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)oc3ccc(Cl)cc3c2=O)c1 ZINC000101361307 569794410 /nfs/dbraw/zinc/79/44/10/569794410.db2.gz OXLRCXPYJUOBED-UHFFFAOYSA-N 0 0 450.834 5.283 50 5 JKBARN COc1ccc(N(C(=O)c2ccc(F)cc2)C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1OC ZINC000037560005 569795561 /nfs/dbraw/zinc/79/55/61/569795561.db2.gz CEDDDJAFURIGAU-UHFFFAOYSA-N 0 0 493.535 5.063 50 5 JKBARN O=C(c1ccccc1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000038306100 569801287 /nfs/dbraw/zinc/80/12/87/569801287.db2.gz AHURZYADMOBBMO-MSKIIMLESA-N 0 0 482.496 5.940 50 5 JKBARN CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 ZINC000101629696 569802196 /nfs/dbraw/zinc/80/21/96/569802196.db2.gz WSFCRRXLFQENNS-DLQYFKQDSA-N 0 0 492.531 5.310 50 5 JKBARN O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1ccc(NCCC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000101639743 569802362 /nfs/dbraw/zinc/80/23/62/569802362.db2.gz XIGANSGTOBXVDP-PLQXJYEYSA-N 0 0 481.552 5.685 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1ccccc1 ZINC000102095196 569809569 /nfs/dbraw/zinc/80/95/69/569809569.db2.gz FFAYSDMXIBQSFX-UHFFFAOYSA-N 0 0 457.786 5.061 50 5 JKBARN Cc1ccc(Nc2c(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1 ZINC000102129712 569809959 /nfs/dbraw/zinc/80/99/59/569809959.db2.gz JIAZDBZKLSPYDL-UHFFFAOYSA-N 0 0 485.840 5.677 50 5 JKBARN O=[N+]([O-])c1ccccc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000039578015 569810936 /nfs/dbraw/zinc/81/09/36/569810936.db2.gz GOACCKYVWDKBFM-RBBKRZOGSA-N 0 0 450.292 5.600 50 5 JKBARN CN1c2ccccc2C(C)(C)/C1=C1\C=NN(C)[P@]1(=Nc1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000102444956 569813226 /nfs/dbraw/zinc/81/32/26/569813226.db2.gz ULWSJERTDOKYAZ-ICXUVVTQSA-N 0 0 480.509 5.160 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000102453486 569813265 /nfs/dbraw/zinc/81/32/65/569813265.db2.gz RBVRSMMSNLMQSZ-DEOSSOPVSA-N 0 0 463.921 7.380 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000102453469 569813273 /nfs/dbraw/zinc/81/32/73/569813273.db2.gz SEHVMRXGZOJGFN-AREMUKBSSA-N 0 0 483.524 6.685 50 5 JKBARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000102500000 569813588 /nfs/dbraw/zinc/81/35/88/569813588.db2.gz GDRGSFMPKPNDGM-WRONEBCDSA-N 0 0 497.551 6.564 50 5 JKBARN O=C(N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc([N+](=O)[O-])c1)C(F)(F)F ZINC000102641579 569814806 /nfs/dbraw/zinc/81/48/06/569814806.db2.gz PCTFTRIXCXTJKQ-IQMFZBJNSA-N 0 0 497.429 6.300 50 5 JKBARN CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000040139121 569817622 /nfs/dbraw/zinc/81/76/22/569817622.db2.gz GQKZNSAFWGCZJD-UHFFFAOYSA-N 0 0 459.808 5.866 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000102740200 569819138 /nfs/dbraw/zinc/81/91/38/569819138.db2.gz LWEZYILARCYFKV-SANMLTNESA-N 0 0 467.525 6.701 50 5 JKBARN Cc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 ZINC000102745533 569819746 /nfs/dbraw/zinc/81/97/46/569819746.db2.gz BITHNFCOBAMDHH-FDFHNCONSA-N 0 0 498.322 5.261 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1cccc(-c2ccccc2)c1 ZINC000102765503 569822916 /nfs/dbraw/zinc/82/29/16/569822916.db2.gz JRARFLXUKCVKRZ-ZONZVBGPSA-N 0 0 491.503 5.313 50 5 JKBARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)[C@H]3CSCN3[C@@]23C(=O)Nc2ccc(C)cc23)cc1 ZINC000102773756 569823605 /nfs/dbraw/zinc/82/36/05/569823605.db2.gz DCAZCKMMEAPQGQ-YKKMPQLRSA-N 0 0 499.592 5.030 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C2/CCC[C@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102828790 569824207 /nfs/dbraw/zinc/82/42/07/569824207.db2.gz MAIAMEYAADCASK-PKODMZNJSA-N 0 0 499.483 6.212 50 5 JKBARN CC(C)(C)[P@@](=Nc1ccc([N+](=O)[O-])cc1)(Nc1cccc(C(F)(F)F)c1)c1ccncc1 ZINC000102908592 569826666 /nfs/dbraw/zinc/82/66/66/569826666.db2.gz QBYXDZPEMPQMPU-YTTGMZPUSA-N 0 0 462.412 6.992 50 5 JKBARN O=C(c1ccc(Cl)cc1)[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103126918 569832980 /nfs/dbraw/zinc/83/29/80/569832980.db2.gz CHUXSZHUUIMECI-WOJBJXKFSA-N 0 0 484.295 5.198 50 5 JKBARN COc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc42)/C(=C\c2ccco2)CC3)c([N+](=O)[O-])c1 ZINC000103139073 569833222 /nfs/dbraw/zinc/83/32/22/569833222.db2.gz QGQCWVVGNQUULV-SSZFMOIBSA-N 0 0 499.479 5.027 50 5 JKBARN CN1c2ccccc2C(C)(C)/C1=C1\C=NN(c2ccccc2)[P@@]1(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000103443233 569835083 /nfs/dbraw/zinc/83/50/83/569835083.db2.gz UNKVVKOHVFNAMB-ALPQMMOGSA-N 0 0 473.473 6.345 50 5 JKBARN O=C(O[C@H]1C=Cc2c3ccc4cccc5ccc(cc2[C@@H]1OC(=O)c1ccccc1)c3c54)c1ccccc1 ZINC000043214636 569838163 /nfs/dbraw/zinc/83/81/63/569838163.db2.gz PIOICHLIKBTTOX-NYDCQLBNSA-N 0 0 494.546 7.735 50 5 JKBARN O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1csc(-c2cc3cc(Cl)cc(Cl)c3oc2=O)n1 ZINC000051286160 569850447 /nfs/dbraw/zinc/85/04/47/569850447.db2.gz DGQZLPHLKJNVDB-UHFFFAOYSA-N 0 0 487.276 5.905 50 5 JKBARN O=[N+]([O-])c1ccc(N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@H]3[C@H]2c2ccc(Cl)cc2)cc1 ZINC000051330308 569851898 /nfs/dbraw/zinc/85/18/98/569851898.db2.gz VDZWVYFOJVXKQV-MXXWSYFGSA-N 0 0 478.379 7.703 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C2/CCC[C@H]3C2=NN(c2ccccc2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000051330323 569851940 /nfs/dbraw/zinc/85/19/40/569851940.db2.gz OWUKMJKXBCOKNP-PDJLYPKISA-N 0 0 454.486 6.304 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C2/CCC[C@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccccc2)cc1 ZINC000051330344 569851947 /nfs/dbraw/zinc/85/19/47/569851947.db2.gz DJSUJOQACAFWHA-PDJLYPKISA-N 0 0 454.486 6.304 50 5 JKBARN CC(=O)c1sc(N2N=C3C(=Cc4ccc([N+](=O)[O-])cc4)CCC[C@H]3[C@@H]2c2ccccc2)nc1C ZINC000051330470 569852006 /nfs/dbraw/zinc/85/20/06/569852006.db2.gz VWNTXEPDNSTILT-TXCGACJGSA-N 0 0 472.570 6.363 50 5 JKBARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]3CSCN3[C@@]23C(=O)Nc2ccc(C)cc23)cc1 ZINC000105346129 569852878 /nfs/dbraw/zinc/85/28/78/569852878.db2.gz QEKIEKMHKQUNFP-MEWSVHOLSA-N 0 0 499.592 5.030 50 5 JKBARN CC1(C)CC(=O)C(C(c2cc([N+](=O)[O-])c(Cl)cc2Cl)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000105965895 569853580 /nfs/dbraw/zinc/85/35/80/569853580.db2.gz XKYVADHLCNLQRD-UHFFFAOYSA-N 0 0 482.360 5.134 50 5 JKBARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)[C@H]3CSCN3[C@]23C(=O)Nc2ccc(C)cc23)cc1 ZINC000106015540 569853712 /nfs/dbraw/zinc/85/37/12/569853712.db2.gz DCAZCKMMEAPQGQ-BCCVMWATSA-N 0 0 499.592 5.030 50 5 JKBARN C[C@H](Sc1nc2ccccc2c(=O)n1[C@@H]1CCC[C@H](C)[C@@H]1C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000108843631 569859679 /nfs/dbraw/zinc/85/96/79/569859679.db2.gz MFWWICBCDMOQEH-ACTFIFLWSA-N 0 0 480.590 5.421 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)n1 ZINC000148289136 569867946 /nfs/dbraw/zinc/86/79/46/569867946.db2.gz SKOXSGNLZJALPP-PPCDKBGESA-N 0 0 467.576 5.371 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000227018549 570039701 /nfs/dbraw/zinc/03/97/01/570039701.db2.gz KHIKRHXUAYKXPT-CCDWMCETSA-N 0 0 499.454 5.045 50 5 JKBARN Cc1ccc(-n2c(O)c3c(c2O)[C@@H](c2c4ccccc4cc4ccccc42)N(c2ccccc2)O3)cc1 ZINC000230007326 570043423 /nfs/dbraw/zinc/04/34/23/570043423.db2.gz JPCDTXWJEMQXSW-FRXPANAUSA-N 0 0 484.555 6.353 50 5 JKBARN COc1ccc2c3ccc(OC(=O)[C@H]4CC[C@H](CNC(=O)OC(C)(C)C)CC4)cc3oc(=O)c2c1 ZINC000238882065 570047135 /nfs/dbraw/zinc/04/71/35/570047135.db2.gz CGVGFUBMQWQPNR-QAQDUYKDSA-N 0 0 481.545 5.191 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3c4ccccc4cc4ccccc43)[C@H]2C(=O)N1Cc1ccccc1 ZINC000245239743 570057846 /nfs/dbraw/zinc/05/78/46/570057846.db2.gz BRPVDHVWYDPSQO-DYIKCSJPSA-N 0 0 484.555 6.040 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1OC ZINC000245245717 570058994 /nfs/dbraw/zinc/05/89/94/570058994.db2.gz GIZACVMZELPADB-RDPSFJRHSA-N 0 0 465.893 5.508 50 5 JKBARN COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000248259277 570077134 /nfs/dbraw/zinc/07/71/34/570077134.db2.gz UXGJPSQAYOKHKS-GGAORHGYSA-N 0 0 480.318 5.608 50 5 JKBARN O=[N+]([O-])c1cccc(-c2csc(=Nc3cccc(C(F)(F)F)c3)n2Cc2ccc3c(c2)OCO3)c1 ZINC000252673637 570093137 /nfs/dbraw/zinc/09/31/37/570093137.db2.gz RGNPUDRARNLHNA-UHFFFAOYSA-N 0 0 499.470 6.153 50 5 JKBARN COc1ccc(CCOc2ccc(-c3c4cnn(C)c4nc4c5ccc(O)cc5oc43)cc2)cc1 ZINC000253412714 570097953 /nfs/dbraw/zinc/09/79/53/570097953.db2.gz RUGNGCAQKZLLSW-UHFFFAOYSA-N 0 0 465.509 5.870 50 5 biogenic JKBARN CC1(C)[C@]2(c3ccccc3)[C@@H]3C[C@H](Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@H]3[C@]12c1ccccc1 ZINC000253591668 570103965 /nfs/dbraw/zinc/10/39/65/570103965.db2.gz PKVJOCRCDBBKCX-CJPSQRMESA-N 0 0 456.498 5.816 50 5 JKBARN C[C@]12CC[C@@H]3C(=CC=C4C[C@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]43C)[C@H]1CCC2=O ZINC000253596026 570104056 /nfs/dbraw/zinc/10/40/56/570104056.db2.gz MBYUCOJPRJCSOR-GLHOSEJISA-N 0 0 480.517 5.480 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H]([N+](=O)[O-])[C@@]4(Cl)CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257348787 570152554 /nfs/dbraw/zinc/15/25/54/570152554.db2.gz IUOUNLSFGGCHFC-STSCQWBZSA-N 0 0 466.106 7.293 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@](Cl)([N+](=O)[O-])[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257349723 570153089 /nfs/dbraw/zinc/15/30/89/570153089.db2.gz QOMCHSBQXXXJGP-WYEAUNGNSA-N 0 0 452.123 8.320 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]21C)[C@@]1(C)CCCC[C@@H]1C[C@]3(Cl)[N+](=O)[O-] ZINC000257350349 570153144 /nfs/dbraw/zinc/15/31/44/570153144.db2.gz WLCMLNQXGZCMEO-RERLQOTMSA-N 0 0 452.123 8.320 50 5 JKBARN COc1ccc(-c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2-c2ccc(C)cc2)cc1OC ZINC000000669914 193887210 /nfs/dbraw/zinc/88/72/10/193887210.db2.gz WURBLCXJQJARNJ-UHFFFAOYSA-N 0 0 490.541 5.143 50 5 JKBARN CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000000684317 193895218 /nfs/dbraw/zinc/89/52/18/193895218.db2.gz QFOZOBFNFWFFNB-QHCPKHFHSA-N 0 0 489.513 5.263 50 5 JKBARN O=C(NN1C(=O)c2ccccc2N[C@H]1c1c2ccccc2cc2ccccc21)c1ccc2c(c1)OCO2 ZINC000000671507 193888179 /nfs/dbraw/zinc/88/81/79/193888179.db2.gz FBTUROOZKKRBIG-MUUNZHRXSA-N 0 0 487.515 5.633 50 5 JKBARN COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 ZINC000000786372 193913410 /nfs/dbraw/zinc/91/34/10/193913410.db2.gz RURGWRZCPIMOSF-UHFFFAOYSA-N 0 0 495.948 5.235 50 5 JKBARN CC(C)CNC(=O)c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1N1CCC(C)CC1 ZINC000000746366 193909857 /nfs/dbraw/zinc/90/98/57/193909857.db2.gz SWSWIZPPMHTDCU-UHFFFAOYSA-N 0 0 472.973 5.123 50 5 JKBARN O=C(Nc1ccc(Cl)cc1)N[C@@H](CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000000754253 193910558 /nfs/dbraw/zinc/91/05/58/193910558.db2.gz AQOKBASPPXCSDY-HNNXBMFYSA-N 0 0 465.120 5.382 50 5 JKBARN CC(C)C(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@H]1C ZINC000000830042 193920394 /nfs/dbraw/zinc/92/03/94/193920394.db2.gz FSQWUUXRYNFKOV-KBMIEXCESA-N 0 0 457.530 5.764 50 5 JKBARN O=C(Nc1ccc(Cl)cc1Cl)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 ZINC000000845311 193925430 /nfs/dbraw/zinc/92/54/30/193925430.db2.gz BXNNXFGRYDETFD-UHFFFAOYSA-N 0 0 496.232 5.882 50 5 JKBARN CCOc1cc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(OCC)cc1NC(=O)c1ccccc1 ZINC000000959531 193993204 /nfs/dbraw/zinc/99/32/04/193993204.db2.gz PEPAKIPHIWJJKA-UHFFFAOYSA-N 0 0 463.490 5.205 50 5 JKBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N1c2ccccc2O[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000001024673 194004847 /nfs/dbraw/zinc/00/48/47/194004847.db2.gz WIYQHEXMFBUELJ-IBGZPJMESA-N 0 0 451.287 5.188 50 5 JKBARN O=[N+]([O-])c1ccc(-n2ncc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c2C(F)(F)F)cc1 ZINC000001027133 194005094 /nfs/dbraw/zinc/00/50/94/194005094.db2.gz NAJFUTMCKROOHD-UHFFFAOYSA-N 0 0 469.301 5.535 50 5 JKBARN C[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3Cl)c(Cl)c2)C[C@@H](C)O1 ZINC000001037948 194007337 /nfs/dbraw/zinc/00/73/37/194007337.db2.gz AOOYUYSVKYMNDD-GHMZBOCLSA-N 0 0 495.768 5.145 50 5 JKBARN C[C@H]1CN(S(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3Cl)c(Cl)c2)C[C@H](C)O1 ZINC000001037949 194007353 /nfs/dbraw/zinc/00/73/53/194007353.db2.gz AOOYUYSVKYMNDD-QWRGUYRKSA-N 0 0 495.768 5.145 50 5 JKBARN O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)c(Cl)c1 ZINC000001037954 194007357 /nfs/dbraw/zinc/00/73/57/194007357.db2.gz WGTZRDOUQWEQMR-UHFFFAOYSA-N 0 0 491.711 6.287 50 5 JKBARN CC(C)(C)c1ccc2c(c1)O[C@@](NC(=O)c1cccc([N+](=O)[O-])c1)(C(Cl)(Cl)Cl)O2 ZINC000001050522 194009920 /nfs/dbraw/zinc/00/99/20/194009920.db2.gz ONWCELFWZIOOJG-LJQANCHMSA-N 0 0 459.713 5.118 50 5 JKBARN COc1cccc(C2(c3cccc(OC)c3)C[C@@H]2C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000001014047 194003402 /nfs/dbraw/zinc/00/34/02/194003402.db2.gz DDKYOOWHIWCIKB-HXUWFJFHSA-N 0 0 452.894 5.210 50 5 JKBARN Cc1ccc(S(=O)(=O)N2CC3=Cc4cc(Br)ccc4Oc4cc([N+](=O)[O-])cc2c43)cc1 ZINC000001076229 194018301 /nfs/dbraw/zinc/01/83/01/194018301.db2.gz QSWROISQSKQHEU-UHFFFAOYSA-N 0 0 499.342 5.521 50 5 JKBARN O=[N+]([O-])c1cccc(/C=C/S(=O)(=O)N2C=Cc3ccccc3[C@@H]2c2c[nH]c3ccccc32)c1 ZINC000001108007 194026160 /nfs/dbraw/zinc/02/61/60/194026160.db2.gz IKJYOKROELHIRU-IVYUTVGYSA-N 0 0 457.511 5.453 50 5 JKBARN O=C(COc1ccc(Br)cc1)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001111346 194027683 /nfs/dbraw/zinc/02/76/83/194027683.db2.gz JGOWPYQUNKJLHK-UHFFFAOYSA-N 0 0 459.321 5.526 50 5 JKBARN O=C(Nc1ccccc1Br)c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000001111350 194027806 /nfs/dbraw/zinc/02/78/06/194027806.db2.gz FQXLMNVVCBUDES-UHFFFAOYSA-N 0 0 463.291 5.462 50 5 JKBARN COc1ccc([C@H]2[C@@H](Oc3ccc(Cl)cc3C)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000001077280 194018717 /nfs/dbraw/zinc/01/87/17/194018717.db2.gz VSKKSTHGHXWBAZ-XZOQPEGZSA-N 0 0 468.893 5.109 50 5 JKBARN CC[C@H](Sc1nnc(-c2ccc(C)c(Cl)c2)n1CC)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000001113689 194028596 /nfs/dbraw/zinc/02/85/96/194028596.db2.gz YWVVFHQYAAKLMU-SFHVURJKSA-N 0 0 459.959 5.344 50 5 JKBARN Cc1ccc(S(=O)(=O)n2cc3c4c2cc([N+](=O)[O-])cc4Oc2ccc(Br)cc2C3)cc1 ZINC000001079367 194019582 /nfs/dbraw/zinc/01/95/82/194019582.db2.gz ZNSXZHZCCBFGNS-UHFFFAOYSA-N 0 0 499.342 5.554 50 5 JKBARN Cc1ccc(S(=O)(=O)n2cc3c4c2cc([N+](=O)[O-])cc4Oc2c(Cl)cc(Cl)cc2C3)cc1 ZINC000001080849 194020532 /nfs/dbraw/zinc/02/05/32/194020532.db2.gz HFCCVXZFXHJWDL-UHFFFAOYSA-N 0 0 489.336 6.098 50 5 JKBARN Cc1ccc(C(=O)Nc2ccc(-c3noc(-c4ccc(Br)o4)n3)cc2)cc1[N+](=O)[O-] ZINC000001086182 194021079 /nfs/dbraw/zinc/02/10/79/194021079.db2.gz PNFHMLCKQOTSNX-UHFFFAOYSA-N 0 0 469.251 5.228 50 5 JKBARN O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1 ZINC000001085680 194021183 /nfs/dbraw/zinc/02/11/83/194021183.db2.gz GFFKRSXLMLSBLW-UHFFFAOYSA-N 0 0 477.432 5.996 50 5 JKBARN Cc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001123690 194034988 /nfs/dbraw/zinc/03/49/88/194034988.db2.gz OXDRWEXNKLBEOW-JOCHJYFZSA-N 0 0 460.873 5.408 50 5 JKBARN CCOc1ccc(C(=O)Nc2cc3nn(-c4cccc5ccccc54)nc3cc2C)cc1[N+](=O)[O-] ZINC000001113777 194028639 /nfs/dbraw/zinc/02/86/39/194028639.db2.gz JZPKDONGSUOKLT-UHFFFAOYSA-N 0 0 467.485 5.441 50 5 JKBARN CCOc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 ZINC000001144340 194046725 /nfs/dbraw/zinc/04/67/25/194046725.db2.gz MEHSBIPQXKWGKA-KRWDZBQOSA-N 0 0 489.557 5.361 50 5 JKBARN Cc1nn(-c2ccccc2)c(OC(=O)COc2ccc(F)cc2)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000001130888 194039057 /nfs/dbraw/zinc/03/90/57/194039057.db2.gz PHEXEQXXOVTLCG-UHFFFAOYSA-N 0 0 479.489 5.364 50 5 JKBARN COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000001132896 194040498 /nfs/dbraw/zinc/04/04/98/194040498.db2.gz BEJGLFZFZQIXKY-UHFFFAOYSA-N 0 0 465.893 6.441 50 5 JKBARN COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000001132832 194040515 /nfs/dbraw/zinc/04/05/15/194040515.db2.gz XYNWBGLOCAPKBA-UHFFFAOYSA-N 0 0 461.474 5.553 50 5 JKBARN Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1 ZINC000001140417 194044431 /nfs/dbraw/zinc/04/44/31/194044431.db2.gz VDIHDDKURACRND-STZFKDTASA-N 0 0 450.472 5.279 50 5 JKBARN O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 ZINC000001140653 194044615 /nfs/dbraw/zinc/04/46/15/194044615.db2.gz GOODNYABONARAX-UHFFFAOYSA-N 0 0 474.698 5.515 50 5 JKBARN CCOc1ccccc1NC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000001140662 194044677 /nfs/dbraw/zinc/04/46/77/194044677.db2.gz ZBMFSSSNKIFHON-UHFFFAOYSA-N 0 0 474.300 5.805 50 5 JKBARN COc1cc(C(=O)OCc2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc(OC)c1OC ZINC000001141195 194044860 /nfs/dbraw/zinc/04/48/60/194044860.db2.gz YFBNTPOUWLMULT-UHFFFAOYSA-N 0 0 473.865 5.423 50 5 JKBARN CCC(=O)Nc1cc(C(=O)OCc2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)ccc1C ZINC000001141110 194044986 /nfs/dbraw/zinc/04/49/86/194044986.db2.gz XOBGBAQAEJRWCA-UHFFFAOYSA-N 0 0 468.893 6.054 50 5 JKBARN Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1[N+](=O)[O-] ZINC000001171063 194059826 /nfs/dbraw/zinc/05/98/26/194059826.db2.gz SEAKKMAQXQOKIY-UHFFFAOYSA-N 0 0 466.906 5.492 50 5 JKBARN CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000001149431 194049634 /nfs/dbraw/zinc/04/96/34/194049634.db2.gz CYQCQMIQQDCGAD-NVMNQCDNSA-N 0 0 493.335 5.001 50 5 JKBARN O=C(COC(=O)c1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12)c1ccc([N+](=O)[O-])cc1 ZINC000001170791 194059584 /nfs/dbraw/zinc/05/95/84/194059584.db2.gz IRDHKLUFDBGIGK-UHFFFAOYSA-N 0 0 461.433 5.378 50 5 JKBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 ZINC000001156949 194052958 /nfs/dbraw/zinc/05/29/58/194052958.db2.gz ASUCZIQHMUPGQW-UHFFFAOYSA-N 0 0 458.257 5.727 50 5 JKBARN COc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)cc1[N+](=O)[O-] ZINC000001157587 194053236 /nfs/dbraw/zinc/05/32/36/194053236.db2.gz AQRNYUQDLPHKDM-UHFFFAOYSA-N 0 0 465.893 6.441 50 5 JKBARN CN(C)C(=O)c1ccc(NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 ZINC000001159440 194053930 /nfs/dbraw/zinc/05/39/30/194053930.db2.gz FNNCUBWZSXPGFI-UHFFFAOYSA-N 0 0 473.407 5.360 50 5 JKBARN COc1ccc(-c2nc3cc(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)ccc3o2)cc1Cl ZINC000001208019 194070727 /nfs/dbraw/zinc/07/07/27/194070727.db2.gz OSOPUXIZAUPPHW-UHFFFAOYSA-N 0 0 453.838 5.326 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccc(I)cc3)nc2c1)c1ccccc1[N+](=O)[O-] ZINC000001204179 194069595 /nfs/dbraw/zinc/06/95/95/194069595.db2.gz RLENZXZNTJISMG-UHFFFAOYSA-N 0 0 485.237 5.260 50 5 JKBARN O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1ccccc1[N+](=O)[O-] ZINC000001204148 194069608 /nfs/dbraw/zinc/06/96/08/194069608.db2.gz XMMMETFSSXVVLN-UHFFFAOYSA-N 0 0 485.237 5.260 50 5 JKBARN COc1ccc(-c2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3o2)cc1Br ZINC000001206397 194070015 /nfs/dbraw/zinc/07/00/15/194070015.db2.gz DBXKZAXVGYHEIF-UHFFFAOYSA-N 0 0 498.289 5.192 50 5 JKBARN Cc1c(C(=O)Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cccc1[N+](=O)[O-] ZINC000001207422 194070245 /nfs/dbraw/zinc/07/02/45/194070245.db2.gz OZAJKPHRTVKICV-UHFFFAOYSA-N 0 0 454.280 5.170 50 5 JKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1 ZINC000001180018 194062987 /nfs/dbraw/zinc/06/29/87/194062987.db2.gz BMZLKOKOGNREKQ-VAWYXSNFSA-N 0 0 480.933 5.027 50 5 JKBARN COc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000001193629 194066423 /nfs/dbraw/zinc/06/64/23/194066423.db2.gz PDEPQQJZSCIEKQ-YVLHZVERSA-N 0 0 470.890 5.242 50 5 JKBARN Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)nc2c4ccccc4c(-c4ccc(C)cc4)nn32)n1 ZINC000001239904 194078732 /nfs/dbraw/zinc/07/87/32/194078732.db2.gz MULNHUKIKKROEH-UHFFFAOYSA-N 0 0 460.541 5.463 50 5 JKBARN CC1(C)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2N1C(=O)c1ccc(Br)cc1 ZINC000001209079 194070964 /nfs/dbraw/zinc/07/09/64/194070964.db2.gz GOUKDSOVBBNPSF-UHFFFAOYSA-N 0 0 494.345 5.330 50 5 JKBARN CC1(C)C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001209070 194071052 /nfs/dbraw/zinc/07/10/52/194071052.db2.gz UOXRMFPELVWBES-UHFFFAOYSA-N 0 0 484.339 5.874 50 5 JKBARN O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000001209807 194071270 /nfs/dbraw/zinc/07/12/70/194071270.db2.gz ZQUCSBALCPINSA-UHFFFAOYSA-N 0 0 496.306 6.666 50 5 JKBARN CCO[C@H]1c2cn(S(=O)(=O)c3ccc(C)cc3)c3cc([N+](=O)[O-])cc(c23)Oc2ccccc21 ZINC000001430580 194119813 /nfs/dbraw/zinc/11/98/13/194119813.db2.gz VNMLKPCTLABZON-XMMPIXPASA-N 0 0 464.499 5.327 50 5 JKBARN CCO[C@@H]1c2cn(S(=O)(=O)c3ccc(C)cc3)c3cc([N+](=O)[O-])cc(c23)Oc2ccccc21 ZINC000001430579 194119903 /nfs/dbraw/zinc/11/99/03/194119903.db2.gz VNMLKPCTLABZON-DEOSSOPVSA-N 0 0 464.499 5.327 50 5 JKBARN COCc1cc(C)nc2sc3c(c21)N[C@H](c1ccccc1[N+](=O)[O-])n1c2ccccc2nc1-3 ZINC000001421454 194117972 /nfs/dbraw/zinc/11/79/72/194117972.db2.gz CYSAUFBWVVCJBB-QFIPXVFZSA-N 0 0 457.515 5.648 50 5 JKBARN O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001437003 194120476 /nfs/dbraw/zinc/12/04/76/194120476.db2.gz RZVVJLVYXMQXCV-HSZRJFAPSA-N 0 0 466.324 6.171 50 5 JKBARN Cc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)CCSc1c(Cl)cccc1[N+](=O)[O-] ZINC000001443147 194122042 /nfs/dbraw/zinc/12/20/42/194122042.db2.gz ROXAQBKDNXEMIK-UHFFFAOYSA-N 0 0 478.961 6.288 50 5 JKBARN O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000001770981 194136801 /nfs/dbraw/zinc/13/68/01/194136801.db2.gz SUCOYBQVEZIIQV-UHFFFAOYSA-N 0 0 489.789 6.260 50 5 JKBARN CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc([N+](=O)[O-])cc2)CCCC4)cc1 ZINC000001777702 194138387 /nfs/dbraw/zinc/13/83/87/194138387.db2.gz ZLXWSTFNUIPZAP-UHFFFAOYSA-N 0 0 493.610 5.925 50 5 JKBARN O=[N+]([O-])c1cccc(N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1 ZINC000001779663 194138887 /nfs/dbraw/zinc/13/88/87/194138887.db2.gz AFCHCWAJMHQHSU-RUZDIDTESA-N 0 0 460.426 7.057 50 5 JKBARN CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001764217 194135316 /nfs/dbraw/zinc/13/53/16/194135316.db2.gz RFULOEMKJGHASG-SANMLTNESA-N 0 0 459.571 5.604 50 5 JKBARN COc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000001798142 194142224 /nfs/dbraw/zinc/14/22/24/194142224.db2.gz OPDJUONHEHVLKP-UHFFFAOYSA-N 0 0 474.586 6.441 50 5 JKBARN CCOC(=O)c1c2cc(OCc3cccc([N+](=O)[O-])c3)c(Br)cc2oc1-c1ccccc1 ZINC000001799082 194142348 /nfs/dbraw/zinc/14/23/48/194142348.db2.gz OWYHFYQDRTVQEM-UHFFFAOYSA-N 0 0 496.313 6.526 50 5 JKBARN CCOc1ccc(CSc2ncnc(SCc3ccc(OCC)cc3)c2[N+](=O)[O-])cc1 ZINC000001799664 194142413 /nfs/dbraw/zinc/14/24/13/194142413.db2.gz PDFVJYFCEIFTOS-UHFFFAOYSA-N 0 0 457.577 5.767 50 5 JKBARN Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000001799153 194142455 /nfs/dbraw/zinc/14/24/55/194142455.db2.gz IGIDSTOPDBIMFT-YRNVUSSQSA-N 0 0 454.598 6.718 50 5 JKBARN O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(Sc3ccc4c(c3)OCCO4)nn12 ZINC000001801792 194142801 /nfs/dbraw/zinc/14/28/01/194142801.db2.gz GIAFEIGMWRCIGB-UHFFFAOYSA-N 0 0 495.585 6.047 50 5 JKBARN O=c1c2c(-c3ccc(Cl)cc3)csc2nc2c3ccccc3c(SCc3ccco3)nn12 ZINC000001803393 194143341 /nfs/dbraw/zinc/14/33/41/194143341.db2.gz DDATZDRNTMUWEE-UHFFFAOYSA-N 0 0 475.982 6.663 50 5 JKBARN O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccccc4)[C@H](c4ccccc4)N23)c1 ZINC000001807068 194143854 /nfs/dbraw/zinc/14/38/54/194143854.db2.gz BCDNAOCWEMINJR-CKAVDDEVSA-N 0 0 477.589 7.575 50 5 JKBARN O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1cccc(Oc2c(Cl)cccc2[N+](=O)[O-])c1 ZINC000001807622 194144126 /nfs/dbraw/zinc/14/41/26/194144126.db2.gz QLEWQUIBGFFCMW-UHFFFAOYSA-N 0 0 497.894 6.870 50 5 JKBARN CCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@@H]1C ZINC000001814475 194145355 /nfs/dbraw/zinc/14/53/55/194145355.db2.gz ITYFKNBHCLDCTL-KDYSTLNUSA-N 0 0 485.584 6.688 50 5 JKBARN CCCOc1cc2nc3c4cc(Br)ccc4n(CCC(C)C)c3nc2cc1OCCC ZINC000001818707 194145887 /nfs/dbraw/zinc/14/58/87/194145887.db2.gz DPJPGGCIMRFNNE-UHFFFAOYSA-N 0 0 484.438 7.124 50 5 JKBARN O=[N+]([O-])c1cc(-c2nnc(-c3ccccc3)o2)ccc1Oc1cccc(-c2cnc3ccccc3n2)c1 ZINC000001822134 194146364 /nfs/dbraw/zinc/14/63/64/194146364.db2.gz ATFPYZZZCXFFFK-UHFFFAOYSA-N 0 0 487.475 6.714 50 5 JKBARN CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000001828496 194147790 /nfs/dbraw/zinc/14/77/90/194147790.db2.gz VCDQMMHHAVFHHD-CYBMUJFWSA-N 0 0 458.967 6.794 50 5 JKBARN O=C(Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1ccccc1[N+](=O)[O-] ZINC000001862418 194150888 /nfs/dbraw/zinc/15/08/88/194150888.db2.gz KRAMDLZWVXXRNN-UHFFFAOYSA-N 0 0 488.297 6.571 50 5 JKBARN CCCCCOC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000001875057 194151610 /nfs/dbraw/zinc/15/16/10/194151610.db2.gz RHWAPNJPIRYOHW-UHFFFAOYSA-N 0 0 453.886 5.065 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n1CCC(C)C ZINC000001876812 194152008 /nfs/dbraw/zinc/15/20/08/194152008.db2.gz BTRQYKCHCVSGRZ-UHFFFAOYSA-N 0 0 476.924 5.200 50 5 JKBARN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCc3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000001902969 194154219 /nfs/dbraw/zinc/15/42/19/194154219.db2.gz LLIPRZHZQMFSJX-UHFFFAOYSA-N 0 0 466.540 5.683 50 5 JKBARN CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000002890911 194167561 /nfs/dbraw/zinc/16/75/61/194167561.db2.gz ZFBRDTGLLVXTAA-UHFFFAOYSA-N 0 0 477.589 5.304 50 5 JKBARN O=C1c2ccccc2C(=O)N1c1ccc2nc(Sc3nc4ccc([N+](=O)[O-])cc4s3)sc2c1 ZINC000002909565 194169008 /nfs/dbraw/zinc/16/90/08/194169008.db2.gz LOVOGJNPRPSBHJ-UHFFFAOYSA-N 0 0 490.547 5.766 50 5 JKBARN O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000002933854 194173876 /nfs/dbraw/zinc/17/38/76/194173876.db2.gz AQWKTFZSRWLWIN-UHFFFAOYSA-N 0 0 472.682 6.071 50 5 JKBARN COc1cc(Nc2nc(SCc3cccc([N+](=O)[O-])c3)nc3ccccc32)cc(OC)c1OC ZINC000002948878 194176975 /nfs/dbraw/zinc/17/69/75/194176975.db2.gz KYLNYHPOKUBZDI-UHFFFAOYSA-N 0 0 478.530 5.600 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-] ZINC000002981912 194194071 /nfs/dbraw/zinc/19/40/71/194194071.db2.gz BPLVOWUXOQKGRQ-UHFFFAOYSA-N 0 0 482.905 5.192 50 5 JKBARN O=C1[C@H](Cc2c[nH]c3ccccc23)N=C2c3ccccc3N=C(SCc3ccc([N+](=O)[O-])cc3)N12 ZINC000002964269 194183645 /nfs/dbraw/zinc/18/36/45/194183645.db2.gz JBYJXMCRALILBD-QHCPKHFHSA-N 0 0 481.537 5.211 50 5 JKBARN COc1ccccc1NC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c1CCCC2 ZINC000002967402 194185018 /nfs/dbraw/zinc/18/50/18/194185018.db2.gz LUAWTUOMNPBPAN-UHFFFAOYSA-N 0 0 485.949 5.702 50 5 JKBARN O=C(CSc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21)c1ccc(Cl)cc1 ZINC000002968935 194186532 /nfs/dbraw/zinc/18/65/32/194186532.db2.gz SERQXZJOJRXTFZ-UHFFFAOYSA-N 0 0 475.917 5.481 50 5 JKBARN O=C(NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000002972862 194189487 /nfs/dbraw/zinc/18/94/87/194189487.db2.gz VEOBJWINKFTQMB-UHFFFAOYSA-N 0 0 494.532 6.197 50 5 JKBARN O=c1c2cc(N3CCCCC3)ccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1 ZINC000002974108 194190485 /nfs/dbraw/zinc/19/04/85/194190485.db2.gz RVIZGOBFQHKDOY-UHFFFAOYSA-N 0 0 486.597 5.636 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)c1cccc([N+](=O)[O-])c1)CC2 ZINC000003006684 194201643 /nfs/dbraw/zinc/20/16/43/194201643.db2.gz AOSGQSPCLGJAOI-XMMPIXPASA-N 0 0 476.529 5.047 50 5 JKBARN O=C(Nc1ccc(Br)cc1)c1cccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1 ZINC000002999108 194198669 /nfs/dbraw/zinc/19/86/69/194198669.db2.gz WLCRPYBSZWXYQE-UHFFFAOYSA-N 0 0 481.224 6.421 50 5 JKBARN CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Br)ccc3o2)cc1 ZINC000003002388 194199319 /nfs/dbraw/zinc/19/93/19/194199319.db2.gz BJSIVXYQIGFUCG-UHFFFAOYSA-N 0 0 466.291 5.980 50 5 JKBARN O=[N+]([O-])c1cc(Nc2nc(-c3ccccc3F)nc3ccccc32)cc(Sc2ccc(F)cc2)c1 ZINC000003015205 194207209 /nfs/dbraw/zinc/20/72/09/194207209.db2.gz CEKOUKGELODFOE-UHFFFAOYSA-N 0 0 486.503 7.378 50 5 JKBARN O=C(NCc1cccc(C(F)(F)F)c1)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F ZINC000003015970 194207235 /nfs/dbraw/zinc/20/72/35/194207235.db2.gz JQDMXPIOBZTGFR-UHFFFAOYSA-N 0 0 466.337 5.309 50 5 JKBARN O=C(c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1 ZINC000003015320 194207295 /nfs/dbraw/zinc/20/72/95/194207295.db2.gz KIHUSCFPOJUEJA-UHFFFAOYSA-N 0 0 453.951 5.362 50 5 JKBARN O=C(Nc1cccc(C(F)(F)F)c1)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F ZINC000003015973 194207326 /nfs/dbraw/zinc/20/73/26/194207326.db2.gz FGBWKSPCWOUKID-UHFFFAOYSA-N 0 0 452.310 5.631 50 5 JKBARN O=C(c1ccc(Sc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1 ZINC000003015309 194207341 /nfs/dbraw/zinc/20/73/41/194207341.db2.gz WQFLUXMXSRIHKF-UHFFFAOYSA-N 0 0 453.951 5.362 50 5 JKBARN O=C(NCCC1=CCCCC1)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000003021416 194208865 /nfs/dbraw/zinc/20/88/65/194208865.db2.gz FWPRXTIYQNQAHG-UHFFFAOYSA-N 0 0 461.381 6.129 50 5 JKBARN O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000003105341 194226364 /nfs/dbraw/zinc/22/63/64/194226364.db2.gz GCVJXANIPMXRFO-UHFFFAOYSA-N 0 0 492.538 5.295 50 5 JKBARN Cc1ccc(-c2nccc(-c3ccc([N+](=O)[O-])c(CS(=O)(=O)c4ccc(Cl)cc4)c3)n2)cc1 ZINC000003105509 194226425 /nfs/dbraw/zinc/22/64/25/194226425.db2.gz CDVMNENTMXSFQQ-UHFFFAOYSA-N 0 0 479.945 5.655 50 5 JKBARN CCOC(=O)Cn1c2cc3ccccc3cc2nc(-c2ccccc2NCc2ccccc2)c1=O ZINC000003066048 194223520 /nfs/dbraw/zinc/22/35/20/194223520.db2.gz MPSPGMJSHBOTAQ-UHFFFAOYSA-N 0 0 463.537 5.392 50 5 JKBARN Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)c2ccccc2)c1 ZINC000003092840 194224798 /nfs/dbraw/zinc/22/47/98/194224798.db2.gz NIPQOMJEPSZCHE-UHFFFAOYSA-N 0 0 479.492 5.639 50 5 JKBARN O=C(O[C@@H](c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1sc2ccccc2c1Cl ZINC000003103097 194225914 /nfs/dbraw/zinc/22/59/14/194225914.db2.gz VVLPKUFZVJKJIT-HNNXBMFYSA-N 0 0 465.141 6.731 50 5 JKBARN CC1(C)CC(=O)c2cc(OCc3ccc([N+](=O)[O-])cc3)c(OCc3ccc([N+](=O)[O-])cc3)cc2O1 ZINC000003125772 194228890 /nfs/dbraw/zinc/22/88/90/194228890.db2.gz SFFUCPMHRHXGSK-UHFFFAOYSA-N 0 0 478.457 5.405 50 5 JKBARN Cc1ccccc1Oc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(Oc2ccccc2C)c1 ZINC000003138328 194230800 /nfs/dbraw/zinc/23/08/00/194230800.db2.gz KGHVFDRSUVVLFL-UHFFFAOYSA-N 0 0 454.482 7.049 50 5 JKBARN O=C(Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000003204127 194238684 /nfs/dbraw/zinc/23/86/84/194238684.db2.gz CKCJBNZFKKVVNZ-UHFFFAOYSA-N 0 0 475.508 6.443 50 5 JKBARN CC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)C[C@H]1C ZINC000003170584 194233640 /nfs/dbraw/zinc/23/36/40/194233640.db2.gz KPCVRYXPCAIGRR-MWTRTKDXSA-N 0 0 463.921 5.781 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1snnc1-c1ccc(Cl)cc1Cl ZINC000003118897 194228046 /nfs/dbraw/zinc/22/80/46/194228046.db2.gz MPMIUWIBVDQIGZ-UHFFFAOYSA-N 0 0 452.266 6.590 50 5 JKBARN CCCCCn1c2ccc(Br)cc2c2nc3cc(OCCC)c(OCCC)cc3nc21 ZINC000003221631 194242613 /nfs/dbraw/zinc/24/26/13/194242613.db2.gz OAMMSGKIVBDHJZ-UHFFFAOYSA-N 0 0 484.438 7.268 50 5 JKBARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000003221904 194243029 /nfs/dbraw/zinc/24/30/29/194243029.db2.gz WIUQKDQGQWFMJB-UHFFFAOYSA-N 0 0 475.917 5.963 50 5 JKBARN Cc1nn(-c2ccccc2)c(OC(=O)c2ccc(Cl)cc2)c1Sc1ccccc1[N+](=O)[O-] ZINC000003252017 194252270 /nfs/dbraw/zinc/25/22/70/194252270.db2.gz SQMSXJQSCAQXDR-UHFFFAOYSA-N 0 0 465.918 6.113 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2F)n1C1CCCC1 ZINC000003260236 194254823 /nfs/dbraw/zinc/25/48/23/194254823.db2.gz DCSGKHKCLCHTQI-CQSZACIVSA-N 0 0 485.541 5.235 50 5 JKBARN O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3F)n2C2CCCCC2)c2c(c1)COCO2 ZINC000003304151 194274166 /nfs/dbraw/zinc/27/41/66/194274166.db2.gz MNFWPPFEKUSZQI-UHFFFAOYSA-N 0 0 470.526 5.656 50 5 JKBARN Cc1cc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c(C)n1Cc1ccccc1Cl ZINC000003309596 194276322 /nfs/dbraw/zinc/27/63/22/194276322.db2.gz ZASYHBNPOFAACW-UHFFFAOYSA-N 0 0 471.991 6.300 50 5 JKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@H](c1ccccc1Cl)N1c3ccccc3NC(=O)C1=N2 ZINC000003309897 194276326 /nfs/dbraw/zinc/27/63/26/194276326.db2.gz CRHAHMGIEIXOSH-QFIPXVFZSA-N 0 0 484.903 5.984 50 5 JKBARN O=C(/C=C/c1ccccc1[N+](=O)[O-])N(c1nc2ccccc2s1)c1ccc(SC(F)F)cc1 ZINC000003311486 194276903 /nfs/dbraw/zinc/27/69/03/194276903.db2.gz SJHQDLFHYOTZTC-NTEUORMPSA-N 0 0 483.521 6.897 50 5 JKBARN Cn1c(S[C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)nnc1-c1ccccc1F ZINC000003317827 194279484 /nfs/dbraw/zinc/27/94/84/194279484.db2.gz OISZAZFQOQMLOK-HXUWFJFHSA-N 0 0 497.939 5.655 50 5 JKBARN Cc1cccc(-n2c(SCc3cc([N+](=O)[O-])cc4c3OCOC4)nnc2-c2c[nH]c3ccccc32)c1 ZINC000003329232 194284689 /nfs/dbraw/zinc/28/46/89/194284689.db2.gz MMMJICPOVMJTKW-UHFFFAOYSA-N 0 0 499.552 5.791 50 5 JKBARN O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2c(c1)COCO2 ZINC000003329997 194284994 /nfs/dbraw/zinc/28/49/94/194284994.db2.gz FYLMOTCHOVYMAC-UHFFFAOYSA-N 0 0 458.499 5.273 50 5 JKBARN COc1ccccc1N(C(=O)c1cccc(C(F)(F)F)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000003330864 194285699 /nfs/dbraw/zinc/28/56/99/194285699.db2.gz PODRFSGRNAVMEH-UHFFFAOYSA-N 0 0 499.470 6.724 50 5 JKBARN O=C(Nc1cc(Cl)ccc1N1CCCCC1)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000003356512 194298365 /nfs/dbraw/zinc/29/83/65/194298365.db2.gz AWDUBZFUMXAZFD-UHFFFAOYSA-N 0 0 485.968 6.781 50 5 JKBARN CC(C)(C)c1ccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccc(Cl)cc2)cc1 ZINC000003364107 194302271 /nfs/dbraw/zinc/30/22/71/194302271.db2.gz TVUZKKDNAFRBCG-UHFFFAOYSA-N 0 0 479.005 7.086 50 5 JKBARN Cc1cc(-c2csc(NC(=O)/C=C/c3ccccc3[N+](=O)[O-])n2)c(C)n1Cc1ccccc1 ZINC000003400295 194312713 /nfs/dbraw/zinc/31/27/13/194312713.db2.gz OIGCFFSDINGNOQ-OUKQBFOZSA-N 0 0 458.543 5.837 50 5 JKBARN O=C1/C(=C/c2ccccc2)N=C(SCc2cc([N+](=O)[O-])cc3c2OCOC3)N1c1ccc(F)cc1 ZINC000003416539 194317287 /nfs/dbraw/zinc/31/72/87/194317287.db2.gz HDOSPDHISMVBAF-YVNNLAQVSA-N 0 0 491.500 5.278 50 5 JKBARN COC(=O)c1cc(C(=O)NC[C@H](c2c[nH]c3ccccc32)c2ccccc2Cl)cc([N+](=O)[O-])c1 ZINC000003426291 194320088 /nfs/dbraw/zinc/32/00/88/194320088.db2.gz GHCOVGMGXXCLDQ-FQEVSTJZSA-N 0 0 477.904 5.078 50 5 JKBARN O=C(OCCOc1ccccc1Cl)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000003431238 194322127 /nfs/dbraw/zinc/32/21/27/194322127.db2.gz PHGAYCWTPRBXLZ-UHFFFAOYSA-N 0 0 497.878 6.654 50 5 JKBARN O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c2c(c1)COCO2 ZINC000003434035 194323485 /nfs/dbraw/zinc/32/34/85/194323485.db2.gz OPLBDYPMWAWLGK-UHFFFAOYSA-N 0 0 464.478 5.140 50 5 JKBARN O=c1c2ccccc2nc(SCc2cccc([N+](=O)[O-])c2)n1-c1cccc(C(F)(F)F)c1 ZINC000003447159 194327444 /nfs/dbraw/zinc/32/74/44/194327444.db2.gz NZPKBGPDHIZLAB-UHFFFAOYSA-N 0 0 457.433 5.605 50 5 JKBARN Cc1ccc(OCCCn2c(=O)c3ccccc3nc2-c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000003461741 194330719 /nfs/dbraw/zinc/33/07/19/194330719.db2.gz KKWMAYXLTGPLNO-UHFFFAOYSA-N 0 0 484.339 6.056 50 5 JKBARN CC[C@H](C(=O)N(c1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cccc(C)c1)c1ccccc1 ZINC000003534319 194336200 /nfs/dbraw/zinc/33/62/00/194336200.db2.gz NRPRWCHQXKCTOK-QHCPKHFHSA-N 0 0 457.555 6.885 50 5 JKBARN O=[N+]([O-])c1cc2c(c([C@H]3OCCS3)nn2-c2ccccc2)c(Sc2ccc(Cl)cc2)c1 ZINC000003618297 194341454 /nfs/dbraw/zinc/34/14/54/194341454.db2.gz IUBYSYQSFXMSDY-QFIPXVFZSA-N 0 0 469.975 6.500 50 5 JKBARN O=[N+]([O-])c1cc2c(c([C@H]3OCCS3)nn2-c2ccccc2)c(SCc2ccc(Cl)cc2)c1 ZINC000003618850 194341480 /nfs/dbraw/zinc/34/14/80/194341480.db2.gz GWSQUPTZHGJHDO-QHCPKHFHSA-N 0 0 484.002 6.641 50 5 JKBARN O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cc(C(F)(F)F)ccc1N1CCCC1 ZINC000003671383 194358831 /nfs/dbraw/zinc/35/88/31/194358831.db2.gz BDIUBPSZLKZHCS-UHFFFAOYSA-N 0 0 493.429 5.963 50 5 JKBARN O=C1S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000003769570 194360735 /nfs/dbraw/zinc/36/07/35/194360735.db2.gz YLOWEHLALQOGJY-LPYMAVHISA-N 0 0 464.474 5.549 50 5 JKBARN O=[N+]([O-])c1cccc(-c2nc3c([nH]2)c2ccccc2c2ccc(I)cc32)c1 ZINC000003876949 194365802 /nfs/dbraw/zinc/36/58/02/194365802.db2.gz VKWOMYGOSSKFCK-UHFFFAOYSA-N 0 0 465.250 6.049 50 5 JKBARN CCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc21 ZINC000004013077 194369532 /nfs/dbraw/zinc/36/95/32/194369532.db2.gz MVENOIDKNNLBBP-UHFFFAOYSA-N 0 0 460.508 5.106 50 5 JKBARN O=[N+]([O-])c1cccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@H](c3ccc(F)cc3)C2)c1 ZINC000003997745 194368287 /nfs/dbraw/zinc/36/82/87/194368287.db2.gz MTZBYMXMMZPFTE-QHCPKHFHSA-N 0 0 478.936 6.867 50 5 JKBARN O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000003666208 194356990 /nfs/dbraw/zinc/35/69/90/194356990.db2.gz DASWWMMGKRMVSI-UHFFFAOYSA-N 0 0 470.325 6.677 50 5 JKBARN CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)cc1 ZINC000004045646 194372219 /nfs/dbraw/zinc/37/22/19/194372219.db2.gz UFMFZWUTXUFOKB-UHFFFAOYSA-N 0 0 482.540 5.171 50 5 JKBARN CC(C)(c1ccccc1)c1ccc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1 ZINC000004290082 194387354 /nfs/dbraw/zinc/38/73/54/194387354.db2.gz MSIOROALZIVTOY-UHFFFAOYSA-N 0 0 469.335 5.701 50 5 JKBARN O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000004421193 194389573 /nfs/dbraw/zinc/38/95/73/194389573.db2.gz UNJVJUGLGVWZNM-UHFFFAOYSA-N 0 0 463.243 5.275 50 5 JKBARN O=C1c2ccccc2C2=CCc3c4c5c(ccc6c5[C@H](C=C4)c4ccccc4C6=O)c4ccc1c2c43 ZINC000004583942 194392561 /nfs/dbraw/zinc/39/25/61/194392561.db2.gz WPXUFXCDHQHXEO-LJQANCHMSA-N 0 0 458.516 7.228 50 5 JKBARN COc1ccc2c(c1)c(/C=C/c1nc3ccccc3c(=O)n1-c1cccc([N+](=O)[O-])c1)c(C)n2C ZINC000006177627 194417231 /nfs/dbraw/zinc/41/72/31/194417231.db2.gz WIVQUTZRJQAAMN-WYMLVPIESA-N 0 0 466.497 5.273 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4cccs4)CCC[C@H]3[C@H]2c2cccs2)n1 ZINC000008455407 194453152 /nfs/dbraw/zinc/45/31/52/194453152.db2.gz SKOXSGNLZJALPP-AICYPDIBSA-N 0 0 467.576 5.371 50 5 JKBARN Cc1c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cccc1-c1nc2cc(Cl)ccc2o1 ZINC000008590520 194459778 /nfs/dbraw/zinc/45/97/78/194459778.db2.gz QTYJFMVTLNYJFR-UHFFFAOYSA-N 0 0 473.872 6.877 50 5 JKBARN CCCCCC(=O)Oc1cn(CCc2ccccc2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009124526 194548071 /nfs/dbraw/zinc/54/80/71/194548071.db2.gz QVNDZBBDVGGFIV-UHFFFAOYSA-N 0 0 496.655 7.298 50 5 JKBARN CCOc1cc(/C=C/c2nc3ccccc3s2)ccc1OCCn1c(C)ncc1[N+](=O)[O-] ZINC000009156681 194573705 /nfs/dbraw/zinc/57/37/05/194573705.db2.gz HSHDRSMHSDHAIU-PKNBQFBNSA-N 0 0 450.520 5.358 50 5 JKBARN O=C(Nc1ccc2ccccc2c1)c1ccc(NCc2ccc(-n3cccn3)nc2)c([N+](=O)[O-])c1 ZINC000009157334 194574072 /nfs/dbraw/zinc/57/40/72/194574072.db2.gz BRMFXUJXTKXOEC-UHFFFAOYSA-N 0 0 464.485 5.193 50 5 JKBARN Cc1ccc(NC(=O)[C@H](Sc2nnc(C3CC3)n2Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009127381 194553970 /nfs/dbraw/zinc/55/39/70/194553970.db2.gz GTZKAWBIPUBBIE-XMMPIXPASA-N 0 0 499.596 5.893 50 5 JKBARN CCCn1c(S[C@@H](C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)nc2ccccc2c1=O ZINC000009127661 194554485 /nfs/dbraw/zinc/55/44/85/194554485.db2.gz XKUYZAUMUBBPCG-HSZRJFAPSA-N 0 0 488.569 5.495 50 5 JKBARN Cc1occc1-c1nnc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1-c1ccccc1 ZINC000009131020 194561710 /nfs/dbraw/zinc/56/17/10/194561710.db2.gz JFRWSHVVYGRZGT-UHFFFAOYSA-N 0 0 460.475 5.086 50 5 JKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccccc1 ZINC000009232803 194618356 /nfs/dbraw/zinc/61/83/56/194618356.db2.gz TWFIRILGFQJODX-BUVRLJJBSA-N 0 0 490.537 5.809 50 5 JKBARN O=C(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009235150 194621261 /nfs/dbraw/zinc/62/12/61/194621261.db2.gz LYHAZDZQHAJYIW-OAQYLSRUSA-N 0 0 450.292 5.349 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 ZINC000009210591 194598506 /nfs/dbraw/zinc/59/85/06/194598506.db2.gz GTIWCDBYJAWIOT-WMZHIEFXSA-N 0 0 494.301 5.328 50 5 JKBARN CC(C)CC(=O)Oc1cn(CCc2ccccc2)c2nc(CC(C)C)n3c4ccccc4nc3c12 ZINC000009243516 194628433 /nfs/dbraw/zinc/62/84/33/194628433.db2.gz RVVJQZJGMBVSEG-UHFFFAOYSA-N 0 0 468.601 6.230 50 5 JKBARN CCCCCC(=O)Oc1cn(Cc2ccc(C)cc2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009243673 194628440 /nfs/dbraw/zinc/62/84/40/194628440.db2.gz GVMWJJZWOWKLLP-UHFFFAOYSA-N 0 0 496.655 7.412 50 5 JKBARN COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009288963 194664660 /nfs/dbraw/zinc/66/46/60/194664660.db2.gz QHTACXMXULEXMG-XZOQPEGZSA-N 0 0 489.919 5.230 50 5 JKBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(Cl)cn1 ZINC000009358142 194712004 /nfs/dbraw/zinc/71/20/04/194712004.db2.gz IVDRVLCURNZVJA-LJQANCHMSA-N 0 0 468.252 5.153 50 5 JKBARN CCS(=O)(=O)c1ccc2oc(/C=C/c3ccc(Oc4ccc(F)cc4)c([N+](=O)[O-])c3)nc2c1 ZINC000009376247 194722436 /nfs/dbraw/zinc/72/24/36/194722436.db2.gz UWOMKLAAVRAGAM-UUILKARUSA-N 0 0 468.462 5.631 50 5 JKBARN CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)CC1 ZINC000009422155 194765232 /nfs/dbraw/zinc/76/52/32/194765232.db2.gz WQMHXKWSIWOONJ-UHFFFAOYSA-N 0 0 493.372 5.037 50 5 JKBARN CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)c4ccccc4)c3)CC2)cc1 ZINC000009601668 194804174 /nfs/dbraw/zinc/80/41/74/194804174.db2.gz FICIBXZUUOLRSQ-FQEVSTJZSA-N 0 0 474.561 5.129 50 5 JKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009601724 194804301 /nfs/dbraw/zinc/80/43/01/194804301.db2.gz IGIYDVLBUGDJAI-SFHVURJKSA-N 0 0 464.953 5.384 50 5 JKBARN O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009593631 194791727 /nfs/dbraw/zinc/79/17/27/194791727.db2.gz YGJXEGZIZJHYJP-UHFFFAOYSA-N 0 0 489.960 5.882 50 5 JKBARN COc1ccc2c(C)cc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)nc2c1 ZINC000009662058 194857580 /nfs/dbraw/zinc/85/75/80/194857580.db2.gz GVTYFXYJHMXSLK-UHFFFAOYSA-N 0 0 451.426 5.210 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN(c3nc(-c4cccc5ccccc54)cs3)CC2)cc1NC1CC1 ZINC000009720983 194917413 /nfs/dbraw/zinc/91/74/13/194917413.db2.gz TWNKOLPZRZJTJK-UHFFFAOYSA-N 0 0 471.586 5.772 50 5 JKBARN CCc1ccc(CNc2nc(NCc3ccc(CC)cc3)n(C(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000009847134 194990567 /nfs/dbraw/zinc/99/05/67/194990567.db2.gz SNIHFXNSXNSMNA-UHFFFAOYSA-N 0 0 484.560 5.224 50 5 JKBARN Cc1ccc2c(c1)c(=O)c1ccccc1n2CCCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000009861319 195001902 /nfs/dbraw/zinc/00/19/02/195001902.db2.gz DHIYWVYXFJJTMC-UHFFFAOYSA-N 0 0 496.994 7.328 50 5 JKBARN CC(C)(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4)ccc3o2)cc1 ZINC000009892791 195016840 /nfs/dbraw/zinc/01/68/40/195016840.db2.gz MLDBNWHYZAPOBW-UHFFFAOYSA-N 0 0 474.542 5.827 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 ZINC000009948544 195031363 /nfs/dbraw/zinc/03/13/63/195031363.db2.gz HYMPCFLGIDAJPI-UHFFFAOYSA-N 0 0 497.342 5.406 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)n1nc(NCc2ccccc2Cl)nc1NCc1ccccc1Cl ZINC000009948591 195031378 /nfs/dbraw/zinc/03/13/78/195031378.db2.gz OZGIIIMSUNGBEA-UHFFFAOYSA-N 0 0 497.342 5.406 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 ZINC000009948547 195031384 /nfs/dbraw/zinc/03/13/84/195031384.db2.gz XOBPRBQMRZXOJA-UHFFFAOYSA-N 0 0 497.342 5.406 50 5 JKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009934621 195027246 /nfs/dbraw/zinc/02/72/46/195027246.db2.gz JJRAYSZPMWPESD-LJQANCHMSA-N 0 0 470.529 5.477 50 5 JKBARN Cc1cc(C)c(C(=O)c2sc3nc4c(c(-c5ccc([N+](=O)[O-])cc5)c3c2N)CCC4)cc1C ZINC000009934947 195027657 /nfs/dbraw/zinc/02/76/57/195027657.db2.gz ZGMWOKPEKGBXHR-UHFFFAOYSA-N 0 0 457.555 6.099 50 5 JKBARN O=C(CCC(=O)c1cccs1)O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000012602357 195047601 /nfs/dbraw/zinc/04/76/01/195047601.db2.gz WJDGIOHTGRSKMM-NRFANRHFSA-N 0 0 472.906 5.196 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCc2sccc2[C@@H]1c1ccccc1 ZINC000012609351 195053628 /nfs/dbraw/zinc/05/36/28/195053628.db2.gz SBYJEUMFPPRFDA-MHZLTWQESA-N 0 0 450.563 5.391 50 5 JKBARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)OCc1cccc([N+](=O)[O-])c1 ZINC000012621158 195056790 /nfs/dbraw/zinc/05/67/90/195056790.db2.gz LMYYNCNWIZROND-BUHFOSPRSA-N 0 0 493.475 5.311 50 5 JKBARN CCc1ccc(C(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000012624712 195059113 /nfs/dbraw/zinc/05/91/13/195059113.db2.gz DJWIXAGWHPKGMR-GMAHTHKFSA-N 0 0 471.542 5.058 50 5 JKBARN COc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c([N+](=O)[O-])c1 ZINC000012645327 195073990 /nfs/dbraw/zinc/07/39/90/195073990.db2.gz NEUMETKCWWRIMC-UHFFFAOYSA-N 0 0 461.499 5.656 50 5 JKBARN CCCc1nc2ccccc2c(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1CC ZINC000012650651 195075934 /nfs/dbraw/zinc/07/59/34/195075934.db2.gz OIECXZKDRAFBCY-CQSZACIVSA-N 0 0 469.925 5.495 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nnc(SCc3ccc(Br)cc3)n2Cc2ccccc2)cc1 ZINC000012630844 195062974 /nfs/dbraw/zinc/06/29/74/195062974.db2.gz WQVJZVGYCTZHDC-UHFFFAOYSA-N 0 0 481.375 5.956 50 5 JKBARN C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2[N+](=O)[O-])C1 ZINC000012653370 195077017 /nfs/dbraw/zinc/07/70/17/195077017.db2.gz LKYIMDDKDKNHPT-OKILXGFUSA-N 0 0 465.333 5.424 50 5 JKBARN C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)c3ccc(C4CCCCC4)cc3)cc2[N+](=O)[O-])C1 ZINC000012660343 195080055 /nfs/dbraw/zinc/08/00/55/195080055.db2.gz LEZAINMZBDRYKA-BGYRXZFFSA-N 0 0 478.589 6.165 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)NCCC1=CCCCC1 ZINC000012688551 195086969 /nfs/dbraw/zinc/08/69/69/195086969.db2.gz QTMGEAVNBCFCIO-UHFFFAOYSA-N 0 0 466.563 5.041 50 5 JKBARN CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2Cl)CC1 ZINC000012655636 195078122 /nfs/dbraw/zinc/07/81/22/195078122.db2.gz FDVWQHDYPATGTA-UHFFFAOYSA-N 0 0 496.951 5.209 50 5 JKBARN Cc1ccc(Sc2ncccc2C(=O)N2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1C ZINC000012786022 195127958 /nfs/dbraw/zinc/12/79/58/195127958.db2.gz DPETWCSEKZQRNU-UHFFFAOYSA-N 0 0 499.596 5.268 50 5 JKBARN C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012804758 195141002 /nfs/dbraw/zinc/14/10/02/195141002.db2.gz YXFHJLBZOCSGIT-CQSZACIVSA-N 0 0 489.488 5.336 50 5 JKBARN O=C(CN1CCc2sccc2[C@@H]1c1ccccc1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000012861574 195159576 /nfs/dbraw/zinc/15/95/76/195159576.db2.gz DHRPHNKXHQMAHS-NRFANRHFSA-N 0 0 472.364 5.005 50 5 JKBARN COc1ccc2c3nc(C(=O)NCc4ccc(Cl)cc4)cc4c5ccccc5n(c43)c(=O)c2c1OC ZINC000012891253 195172980 /nfs/dbraw/zinc/17/29/80/195172980.db2.gz ORUIXUZJILYGOQ-UHFFFAOYSA-N 0 0 497.938 5.193 50 5 biogenic JKBARN Cc1cc(-n2c(=O)c3ccccc3nc2/C=C/c2ccc([N+](=O)[O-])cc2)ccc1Br ZINC000020662530 195195886 /nfs/dbraw/zinc/19/58/86/195195886.db2.gz FOPAVEAJWASCMH-MDWZMJQESA-N 0 0 462.303 5.535 50 5 JKBARN O=[N+]([O-])c1ccc(Cn2nc(-c3ccc(Cl)cc3)c(Cl)c2-c2ccc(Cl)cc2)cc1 ZINC000020636896 195191790 /nfs/dbraw/zinc/19/17/90/195191790.db2.gz RWSWFOBTXRNKBF-UHFFFAOYSA-N 0 0 458.732 7.134 50 5 JKBARN CC(=O)OCCCNc1cc(Sc2cc(C(C)(C)C)ccc2C)c2nonc2c1[N+](=O)[O-] ZINC000020684578 195204873 /nfs/dbraw/zinc/20/48/73/195204873.db2.gz NPVHRILXIKOWRP-UHFFFAOYSA-N 0 0 458.540 5.253 50 5 JKBARN O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000020662479 195195959 /nfs/dbraw/zinc/19/59/59/195195959.db2.gz GTWLABBJZNLPEW-UHFFFAOYSA-N 0 0 487.726 7.753 50 5 JKBARN CSc1ccc(/C=C2/C(=O)N(c3cc(C)cc(C)c3)[C@@H](c3cccc([N+](=O)[O-])c3)S2(=O)=O)cc1 ZINC000020662759 195196366 /nfs/dbraw/zinc/19/63/66/195196366.db2.gz MLUPESJJOPNWDR-CBYYHRJHSA-N 0 0 494.594 5.435 50 5 JKBARN O=C(Nc1cc(F)cc(F)c1)c1ccc(NCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 ZINC000020664616 195197739 /nfs/dbraw/zinc/19/77/39/195197739.db2.gz JQSORUKWPQZQHH-UHFFFAOYSA-N 0 0 452.244 6.044 50 5 JKBARN Cc1ccc(C)c(N2CCN(c3ccc(C(=O)Nc4ccc(C(C)C)cc4)cc3[N+](=O)[O-])CC2)c1 ZINC000020664701 195197879 /nfs/dbraw/zinc/19/78/79/195197879.db2.gz GTHKPHUPHXEMHJ-UHFFFAOYSA-N 0 0 472.589 5.914 50 5 JKBARN CCc1ccccc1NC(=O)c1ccc(N2CCN(c3cc(C)ccc3C)CC2)c([N+](=O)[O-])c1 ZINC000020664652 195197882 /nfs/dbraw/zinc/19/78/82/195197882.db2.gz LHOAGJCGJSKQMW-UHFFFAOYSA-N 0 0 458.562 5.353 50 5 JKBARN Cc1ccc([N+](=O)[O-])c(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c32)c1 ZINC000020669825 195198487 /nfs/dbraw/zinc/19/84/87/195198487.db2.gz ZWRLAXUOPMXUPM-UHFFFAOYSA-N 0 0 468.560 5.261 50 5 JKBARN CC1CCN(c2ccc(C(=O)Nc3ccc(Cl)c(-c4nc5ccccc5o4)c3)cc2[N+](=O)[O-])CC1 ZINC000020808437 195228910 /nfs/dbraw/zinc/22/89/10/195228910.db2.gz AJVNSAPCIAXSFM-UHFFFAOYSA-N 0 0 490.947 6.545 50 5 JKBARN CCCCCn1c(=O)c2ccc(C(=O)N3CCCCC3)cc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000020847624 195230240 /nfs/dbraw/zinc/23/02/40/195230240.db2.gz FKAXJIGLUPPOMH-UHFFFAOYSA-N 0 0 494.617 5.413 50 5 JKBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N[C@@H](Cc4ccccc4)c4ccccc4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000020739691 195214214 /nfs/dbraw/zinc/21/42/14/195214214.db2.gz HKMIQHRDHBQZCJ-XVZHEKKHSA-N 0 0 483.568 5.916 50 5 JKBARN COCc1cc(C)nc2sc3c(c21)N[C@H](c1ccccc1[N+](=O)[O-])N(C1CCCCC1)C3=O ZINC000020899382 195240830 /nfs/dbraw/zinc/24/08/30/195240830.db2.gz SQMJKQOUTXKQOL-QFIPXVFZSA-N 0 0 466.563 5.559 50 5 JKBARN CC(=O)Oc1cc2ccccc2cc1C1=NN(C(C)=O)[C@H](c2c3ccccc3cc3ccccc32)O1 ZINC000021091664 195274866 /nfs/dbraw/zinc/27/48/66/195274866.db2.gz MAJDFBXLRBDXCU-PMERELPUSA-N 0 0 474.516 6.311 50 5 JKBARN CC(=O)N1N=C(c2ccccc2OCc2ccc(Br)cc2)O[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000021092077 195274918 /nfs/dbraw/zinc/27/49/18/195274918.db2.gz JIZWEYFICOKENT-HSZRJFAPSA-N 0 0 496.317 5.175 50 5 JKBARN Cc1ccc([P@@](=Nc2cc([N+](=O)[O-])ccc2C)(Oc2cccc3cccnc32)C(C)(C)C)o1 ZINC000021487140 195303218 /nfs/dbraw/zinc/30/32/18/195303218.db2.gz OSTUHXQXGIHFHE-MGBGTMOVSA-N 0 0 463.474 7.304 50 5 JKBARN C(=C/c1c2ccccc2cc2ccccc21)\c1cccc(/C=C/c2c3ccccc3cc3ccccc32)c1 ZINC000096124684 533351401 /nfs/dbraw/zinc/35/14/01/533351401.db2.gz UDPNHPCUAMHMFH-DQPVQCHKSA-N 0 0 482.626 10.640 50 5 JKBARN COCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(Cl)cc1 ZINC000096275910 130012862 /nfs/dbraw/zinc/01/28/62/130012862.db2.gz KBYJNYWUUWSEOF-HSZRJFAPSA-N 0 0 491.975 5.536 50 5 JKBARN COCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(Cl)cc1 ZINC000096275909 130012908 /nfs/dbraw/zinc/01/29/08/130012908.db2.gz KBYJNYWUUWSEOF-QHCPKHFHSA-N 0 0 491.975 5.536 50 5 JKBARN Cc1ccc([C@@H](CC(=O)N2CCCC2)c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1 ZINC000096275902 130012910 /nfs/dbraw/zinc/01/29/10/130012910.db2.gz JSTHWZVHAACOOG-RUZDIDTESA-N 0 0 467.569 6.051 50 5 JKBARN O=C(c1ccccc1Cl)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)CCc1ccccc1 ZINC000096276212 130013200 /nfs/dbraw/zinc/01/32/00/130013200.db2.gz NVVWBGDLAIWNNP-UHFFFAOYSA-N 0 0 476.920 5.226 50 5 JKBARN CCCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000096276963 130016492 /nfs/dbraw/zinc/01/64/92/130016492.db2.gz WRXWIHNFBACFKL-UHFFFAOYSA-N 0 0 462.428 5.149 50 5 JKBARN C[C@@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1cccc(F)c1 ZINC000096277185 130016752 /nfs/dbraw/zinc/01/67/52/130016752.db2.gz CYKQVQHXSQAUMP-KRWDZBQOSA-N 0 0 460.465 5.230 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1Cl)N1CCCC1 ZINC000096278015 130019223 /nfs/dbraw/zinc/01/92/23/130019223.db2.gz UHQXPLMUYPHYPE-HSZRJFAPSA-N 0 0 487.987 6.396 50 5 JKBARN Cc1ccc([C@H](CC(=O)NCC(C)C)c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1 ZINC000096278740 130021429 /nfs/dbraw/zinc/02/14/29/130021429.db2.gz VWNBGRSEQXDVOP-VWLOTQADSA-N 0 0 469.585 6.200 50 5 JKBARN O=C(C[C@@H](c1c[nH]c2cc(-c3ccccn3)ccc21)c1cccc([N+](=O)[O-])c1)Nc1ccccc1 ZINC000096287386 130030681 /nfs/dbraw/zinc/03/06/81/130030681.db2.gz FNJHHHQDGULTOU-XMMPIXPASA-N 0 0 462.509 6.299 50 5 JKBARN O=C(C[C@@H](c1c[nH]c2cc(-c3ccccn3)ccc21)c1cccc([N+](=O)[O-])c1)NCCc1ccccn1 ZINC000096290584 130040457 /nfs/dbraw/zinc/04/04/57/130040457.db2.gz VNTHQDIBGRXUAJ-RUZDIDTESA-N 0 0 491.551 5.414 50 5 JKBARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102788405 130304246 /nfs/dbraw/zinc/30/42/46/130304246.db2.gz IZQAUHOWKOHMIF-HMILPKGGSA-N 0 0 485.515 6.694 50 5 JKBARN O=C1c2ccccc2C(=CNc2ccccc2[N+](=O)[O-])C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000103005076 130450110 /nfs/dbraw/zinc/45/01/10/130450110.db2.gz JFQJEYZJNAERSS-QGOAFFKASA-N 0 0 453.376 5.254 50 5 JKBARN COc1ccc(-c2nc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1Br ZINC000009334880 518144013 /nfs/dbraw/zinc/14/40/13/518144013.db2.gz UBOHCXXVCSANIT-UHFFFAOYSA-N 0 0 450.292 6.090 50 5 JKBARN CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(C=CC(c3ccc(C)cc3)=NN2c2ccccc2)S1 ZINC000012447658 519369766 /nfs/dbraw/zinc/36/97/66/519369766.db2.gz GBWRFBNAZKMXSZ-SANMLTNESA-N 0 0 483.553 5.493 50 5 JKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 ZINC000012437093 519372872 /nfs/dbraw/zinc/37/28/72/519372872.db2.gz AANPZYPSFOYWBD-XMMPIXPASA-N 0 0 457.515 5.105 50 5 JKBARN CC(C)N(C(=O)Cn1c2ccc(Br)cc2c2nc3ccccc3nc21)c1ccccc1 ZINC000002674072 519564430 /nfs/dbraw/zinc/56/44/30/519564430.db2.gz YSTZFJGWQYRYGS-UHFFFAOYSA-N 0 0 473.374 5.942 50 5 JKBARN CC(C)Oc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)n1 ZINC000035793719 519785607 /nfs/dbraw/zinc/78/56/07/519785607.db2.gz RCMVXQMYNDAXDY-UHFFFAOYSA-N 0 0 495.898 5.675 50 5 JKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000004113416 519825821 /nfs/dbraw/zinc/82/58/21/519825821.db2.gz XVNLDAHYGUOZCH-YIFZBPKDSA-N 0 0 450.491 5.013 50 5 JKBARN CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000022566002 519848083 /nfs/dbraw/zinc/84/80/83/519848083.db2.gz DFFUMHSSRAQJEI-ZQFKLAOWSA-N 0 0 458.901 5.209 50 5 JKBARN CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000022565997 519848281 /nfs/dbraw/zinc/84/82/81/519848281.db2.gz DFFUMHSSRAQJEI-FGEXJBCWSA-N 0 0 458.901 5.209 50 5 JKBARN CCCN1c2ccc(-c3noc(-c4ccc([N+](=O)[O-])c(C)c4)n3)cc2Sc2ccccc2C1=O ZINC000064980220 519864983 /nfs/dbraw/zinc/86/49/83/519864983.db2.gz BUTNXPWJSUEMIR-UHFFFAOYSA-N 0 0 472.526 6.142 50 5 JKBARN CCOCCCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1ccc(Cl)cc1 ZINC000089986942 519901627 /nfs/dbraw/zinc/90/16/27/519901627.db2.gz ZAGXDYRSMPKJNP-UHFFFAOYSA-N 0 0 490.969 5.092 50 5 JKBARN CCN(C(=O)Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc(C3CCCCC3)cc2)cs1 ZINC000020178649 520005560 /nfs/dbraw/zinc/00/55/60/520005560.db2.gz XPKTXLHRKADKKA-UHFFFAOYSA-N 0 0 450.564 6.824 50 5 JKBARN CCCCCCc1cc2c(cc1OCc1ccc([N+](=O)[O-])cc1)oc(=O)cc2-c1ccccc1 ZINC000002298724 520136863 /nfs/dbraw/zinc/13/68/63/520136863.db2.gz IVDARYVRVXFMIG-UHFFFAOYSA-N 0 0 457.526 7.070 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(Br)c2)c1=O ZINC000002418932 520139412 /nfs/dbraw/zinc/13/94/12/520139412.db2.gz LEBQPRPTBZYJHB-UHFFFAOYSA-N 0 0 490.405 5.935 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OCC)cc2)c1=O ZINC000002264984 520139979 /nfs/dbraw/zinc/13/99/79/520139979.db2.gz FWHXWXLYODCTTG-UHFFFAOYSA-N 0 0 455.562 5.571 50 5 JKBARN CCCOC(=O)c1c(-c2ccc([C@@H](C)CC)cc2)csc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002089642 520221418 /nfs/dbraw/zinc/22/14/18/520221418.db2.gz XOTHBVKFAXMRSH-INIZCTEOSA-N 0 0 466.559 6.656 50 5 JKBARN CCCOC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002761224 520222555 /nfs/dbraw/zinc/22/25/55/520222555.db2.gz BQGUJSQVPWQXKE-UHFFFAOYSA-N 0 0 460.511 6.296 50 5 JKBARN CCOc1c(Br)cc(F)cc1NC(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000012523481 520593831 /nfs/dbraw/zinc/59/38/31/520593831.db2.gz UVKNJKBRAIVYIL-UHFFFAOYSA-N 0 0 469.310 5.094 50 5 JKBARN CC1(C)c2ccccc2N(CCOC(=O)c2ccccc2F)[C@@]12C=Cc1cc([N+](=O)[O-])ccc1O2 ZINC000002055041 520686364 /nfs/dbraw/zinc/68/63/64/520686364.db2.gz GWOPHLSZWRCRQD-HHHXNRCGSA-N 0 0 474.488 5.491 50 5 JKBARN CC1(COc2ccc(Nc3ccc4cccc(OCc5ccccc5)c4n3)c([N+](=O)[O-])c2)COC1 ZINC000044126860 520746744 /nfs/dbraw/zinc/74/67/44/520746744.db2.gz DZXWNUQNMRNACR-UHFFFAOYSA-N 0 0 471.513 5.881 50 5 JKBARN CCCCOc1cc2nc3c4cc(Br)ccc4n(CC(C)C)c3nc2cc1OCCCC ZINC000002281558 520848901 /nfs/dbraw/zinc/84/89/01/520848901.db2.gz DHTJFYXGZOGXAS-UHFFFAOYSA-N 0 0 498.465 7.514 50 5 JKBARN CCN(CC)c1cc(Nc2ccc(Br)cc2Br)c([N+](=O)[O-])c2nonc21 ZINC000027532358 520878204 /nfs/dbraw/zinc/87/82/04/520878204.db2.gz GJPSEQQYAKZXLR-UHFFFAOYSA-N 0 0 485.136 5.246 50 5 JKBARN CCCCOc1ccc(CNc2ncnc(NCc3ccc(OCCCC)cc3)c2[N+](=O)[O-])cc1 ZINC000013582686 520882850 /nfs/dbraw/zinc/88/28/50/520882850.db2.gz GHFQZOYLPZOALT-UHFFFAOYSA-N 0 0 479.581 5.967 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)cc1[N+](=O)[O-] ZINC000002987064 520903201 /nfs/dbraw/zinc/90/32/01/520903201.db2.gz XJJRSWCLJHOBSG-UHFFFAOYSA-N 0 0 476.514 5.237 50 5 JKBARN CCOc1ccc(C(=O)Nc2cc(-c3cc4ccccc4oc3=O)ccc2OC)cc1[N+](=O)[O-] ZINC000016383776 520917658 /nfs/dbraw/zinc/91/76/58/520917658.db2.gz ZKEHUXVJEDOAKO-UHFFFAOYSA-N 0 0 460.442 5.028 50 5 JKBARN CCOc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)c(C(=O)Nc3ccccc3Cl)s2)cc1 ZINC000002680240 521139002 /nfs/dbraw/zinc/13/90/02/521139002.db2.gz BQMXDYIMJYIKKV-UHFFFAOYSA-N 0 0 494.960 6.766 50 5 JKBARN CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 ZINC000009951068 521199511 /nfs/dbraw/zinc/19/95/11/521199511.db2.gz AILVVNJGZOYHTD-UHFFFAOYSA-N 0 0 487.541 5.166 50 5 JKBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(-c2cc(C)ccc2C)c3=O)cc1 ZINC000002234804 521264804 /nfs/dbraw/zinc/26/48/04/521264804.db2.gz MRJSEGFYZNWGRN-UHFFFAOYSA-N 0 0 487.607 6.541 50 5 JKBARN CCOc1ccc2nc(SCC(=O)N(CCc3ccccc3)c3ccccc3[N+](=O)[O-])sc2c1 ZINC000016693092 521307656 /nfs/dbraw/zinc/30/76/56/521307656.db2.gz UNHVDXXNYDHQGZ-UHFFFAOYSA-N 0 0 493.610 5.971 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2NCCc2ccccc2)sc2c1CCCC2 ZINC000006089558 521410501 /nfs/dbraw/zinc/41/05/01/521410501.db2.gz ACXSUHJBMNXNDJ-UHFFFAOYSA-N 0 0 493.585 5.619 50 5 JKBARN CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cc([N+](=O)[O-])ccc1OC ZINC000002856951 521426877 /nfs/dbraw/zinc/42/68/77/521426877.db2.gz DQJRCEGHGATXHE-UHFFFAOYSA-N 0 0 457.533 5.318 50 5 JKBARN CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1cccc(NC(=O)c2ccc(Cl)cc2)c1 ZINC000009508567 521449140 /nfs/dbraw/zinc/44/91/40/521449140.db2.gz NXZFUKBXAOMPAB-IZZDOVSWSA-N 0 0 451.866 5.243 50 5 JKBARN CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O ZINC000009295926 521527955 /nfs/dbraw/zinc/52/79/55/521527955.db2.gz QWGIDDJTZJNWFY-YVLHZVERSA-N 0 0 493.335 5.001 50 5 JKBARN COC(=O)c1c(NC(=S)Nc2ccc(-c3ccccc3[N+](=O)[O-])cc2)sc2c1CCC2 ZINC000002858772 521772817 /nfs/dbraw/zinc/77/28/17/521772817.db2.gz YMRDKMISWMZVDH-UHFFFAOYSA-N 0 0 453.545 5.408 50 5 JKBARN COc1c(Cl)cc(Cl)cc1[C@@H](Nc1ccc([N+](=O)[O-])cc1)P1(=O)OCC(C)(C)CO1 ZINC000020059694 521840180 /nfs/dbraw/zinc/84/01/80/521840180.db2.gz PTFWCMVFFWOUJP-SFHVURJKSA-N 0 0 475.265 6.287 50 5 JKBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C(C)C)ccc1OCC(C)C ZINC000079194208 521896376 /nfs/dbraw/zinc/89/63/76/521896376.db2.gz XLUJIQRKXCNFTR-UHFFFAOYSA-N 0 0 461.518 5.621 50 5 biogenic JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(Cl)c2)c(=O)n1CC(C)C ZINC000006150857 522467933 /nfs/dbraw/zinc/46/79/33/522467933.db2.gz QSSZFDHCIJNUBN-UHFFFAOYSA-N 0 0 461.953 5.164 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c(=O)n1C1CCCCC1 ZINC000006150882 522469430 /nfs/dbraw/zinc/46/94/30/522469430.db2.gz GSDMVIFHDMALOE-UHFFFAOYSA-N 0 0 492.410 6.658 50 5 JKBARN COc1cc(OC)c(OC)cc1/C=C/c1nc2cc3ccccc3cc2c(=O)n1-c1ccc(F)cc1 ZINC000009489910 522818713 /nfs/dbraw/zinc/81/87/13/522818713.db2.gz CPIAWSZPUWTPRJ-MDWZMJQESA-N 0 0 482.511 5.874 50 5 JKBARN COCc1cc(C)nc2sc(C(=O)c3ccccc3)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c21 ZINC000012445352 522919630 /nfs/dbraw/zinc/91/96/30/522919630.db2.gz QOKDXCFLXIXQLZ-UHFFFAOYSA-N 0 0 461.499 5.143 50 5 JKBARN COCc1cc(C)nc2sc3c(nc(-c4ccccc4)c4sc5nc(C)cc(COC)c5c34)c21 ZINC000012445681 522920467 /nfs/dbraw/zinc/92/04/67/522920467.db2.gz JHPBLKMEXTVKQY-UHFFFAOYSA-N 0 0 485.634 7.184 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)N1CC(=O)Nc2sc3c(c2[C@@H]1c1ccccc1)CCCC3 ZINC000020464609 522978483 /nfs/dbraw/zinc/97/84/83/522978483.db2.gz RFIOJUMLNMRPDN-QHCPKHFHSA-N 0 0 492.557 5.119 50 5 JKBARN COc1cc2nc(SCc3ccccc3F)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000020216191 523067026 /nfs/dbraw/zinc/06/70/26/523067026.db2.gz IMTZVIHTCUOYLL-UHFFFAOYSA-N 0 0 491.504 5.301 50 5 JKBARN COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(Cc3cccc([N+](=O)[O-])c3)n2)cc1OC ZINC000022711599 523084440 /nfs/dbraw/zinc/08/44/40/523084440.db2.gz YXVXCWIBRXHWNX-UHFFFAOYSA-N 0 0 475.501 5.208 50 5 JKBARN COc1ccc(-c2cc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)n[nH]2)cc1OC ZINC000033327024 523086567 /nfs/dbraw/zinc/08/65/67/523086567.db2.gz PBWFLGXDIPNMNP-UHFFFAOYSA-N 0 0 493.499 5.208 50 5 JKBARN COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4cccc([N+](=O)[O-])c4)c(N)c32)cc1 ZINC000006157181 523086715 /nfs/dbraw/zinc/08/67/15/523086715.db2.gz BURBPVFQRAPUCU-UHFFFAOYSA-N 0 0 496.548 6.382 50 5 JKBARN COc1ccc(-c2cc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)n[nH]2)cc1 ZINC000033326978 523087329 /nfs/dbraw/zinc/08/73/29/523087329.db2.gz AQKRSHROUGOOCV-UHFFFAOYSA-N 0 0 481.463 5.280 50 5 JKBARN CCn1c(CN2c3ccccc3Sc3ccccc32)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000008636826 523194030 /nfs/dbraw/zinc/19/40/30/523194030.db2.gz UAFHRCKDGJLWEF-UHFFFAOYSA-N 0 0 475.599 6.301 50 5 JKBARN COc1ccc(-c2nc3c([nH]2)c2ccccc2c2ccc(I)cc32)c(OC)c1 ZINC000006239607 523223423 /nfs/dbraw/zinc/22/34/23/523223423.db2.gz QPQUSCMPZKRNRD-UHFFFAOYSA-N 0 0 480.305 6.158 50 5 JKBARN CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)OC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc21 ZINC000003349979 523276927 /nfs/dbraw/zinc/27/69/27/523276927.db2.gz AISJPKWTEVXKLM-CQSZACIVSA-N 0 0 465.893 5.560 50 5 JKBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(C)cc2)c3=O)cc1Cl ZINC000008836762 523324976 /nfs/dbraw/zinc/32/49/76/523324976.db2.gz QEJMYHKBJAQCBW-UHFFFAOYSA-N 0 0 495.970 5.611 50 5 JKBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C2CCCC2)c3=O)cc1Cl ZINC000002256038 523325242 /nfs/dbraw/zinc/32/52/42/523325242.db2.gz JBZFZQUXWVLYIO-UHFFFAOYSA-N 0 0 459.937 5.369 50 5 JKBARN COc1ccc(/C=C2/N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1OCc1cccc(C)c1 ZINC000002084236 523411428 /nfs/dbraw/zinc/41/14/28/523411428.db2.gz AVIBEWPUZDMWPH-RGVLZGJSSA-N 0 0 478.888 5.489 50 5 JKBARN COc1ccc(C(=O)COc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cc1Br ZINC000002850313 523589094 /nfs/dbraw/zinc/58/90/94/523589094.db2.gz BDPREMLXCDOSTC-UHFFFAOYSA-N 0 0 458.264 5.420 50 5 JKBARN COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(Cl)cc2)c(Cl)c1 ZINC000027521519 523617908 /nfs/dbraw/zinc/61/79/08/523617908.db2.gz YHRPDMDLCWQGQE-CIAFOILYSA-N 0 0 486.311 5.320 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cc1[N+](=O)[O-] ZINC000002978937 523682277 /nfs/dbraw/zinc/68/22/77/523682277.db2.gz WHASSCAINZUDDC-UHFFFAOYSA-N 0 0 498.973 5.660 50 5 JKBARN CCc1ccc(-c2nn(-c3cc(N4CCCCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1 ZINC000016162070 523861563 /nfs/dbraw/zinc/86/15/63/523861563.db2.gz UFTVIYNLUNJHPZ-UHFFFAOYSA-N 0 0 454.530 5.514 50 5 JKBARN CCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@@H](C)c2ccccc2)c3=O)cc1 ZINC000002315288 523867899 /nfs/dbraw/zinc/86/78/99/523867899.db2.gz KJQQKYAMIPEKOV-SFHVURJKSA-N 0 0 459.553 5.764 50 5 JKBARN CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)o1 ZINC000036636099 523902943 /nfs/dbraw/zinc/90/29/43/523902943.db2.gz BXTAQYXRAXXOCR-DENIHFKCSA-N 0 0 468.307 5.755 50 5 JKBARN COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000013786696 523947561 /nfs/dbraw/zinc/94/75/61/523947561.db2.gz OPXXCTJNJCCGJO-QHCPKHFHSA-N 0 0 490.899 5.151 50 5 JKBARN CCc1ccc(N(C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000037588009 523959067 /nfs/dbraw/zinc/95/90/67/523959067.db2.gz UCIQDTAAZMBTCC-UHFFFAOYSA-N 0 0 479.602 5.017 50 5 JKBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2Cl)c3=O)cc1 ZINC000002246763 523986288 /nfs/dbraw/zinc/98/62/88/523986288.db2.gz UYUPHIFJHHKKQV-UHFFFAOYSA-N 0 0 495.970 5.247 50 5 JKBARN COc1ccc(CSc2nc3ccccc3c(=O)n2C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000012371414 524128032 /nfs/dbraw/zinc/12/80/32/524128032.db2.gz QUWPYCKBAYNWLL-UHFFFAOYSA-N 0 0 477.586 5.531 50 5 JKBARN Cc1cccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Br)cc2)c1 ZINC000027521832 524166820 /nfs/dbraw/zinc/16/68/20/524166820.db2.gz DOIFQZDISRHRJO-STZFKDTASA-N 0 0 480.318 5.075 50 5 JKBARN Cc1cc(C(F)(F)F)nc2sc3c4nc(COc5ccc(Br)cc5)nn4cnc3c21 ZINC000033027840 524207526 /nfs/dbraw/zinc/20/75/26/524207526.db2.gz TYPGRGCCNYZVKG-UHFFFAOYSA-N 0 0 494.296 5.556 50 5 JKBARN Cc1cc(C(F)(F)F)nn1[C@H](C)c1nc2c3sc4nc(C(F)F)cc(C)c4c3ncn2n1 ZINC000022578977 524207611 /nfs/dbraw/zinc/20/76/11/524207611.db2.gz UHNVYCAXRKQKON-SECBINFHSA-N 0 0 467.427 5.266 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc([C@@H](C)n5nc(C(F)(F)F)cc5C5CC5)nc34)c21 ZINC000022751686 524209715 /nfs/dbraw/zinc/20/97/15/524209715.db2.gz WVIXCGIFDHYYNQ-SECBINFHSA-N 0 0 493.465 5.835 50 5 JKBARN Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)o1 ZINC000008717642 524235392 /nfs/dbraw/zinc/23/53/92/524235392.db2.gz IBQFWMBTLOMZAQ-WIYYLYMNSA-N 0 0 454.280 5.501 50 5 JKBARN COc1cccc2c3c(cnc12)c(-c1ccc([N+](=O)[O-])cc1)nn3-c1ccc(C(C)(C)C)cc1 ZINC000020183460 524254728 /nfs/dbraw/zinc/25/47/28/524254728.db2.gz QCFAFXHLQPFBKP-UHFFFAOYSA-N 0 0 452.514 6.455 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccc(Cl)cc4C)o3)nc12 ZINC000013643688 524350886 /nfs/dbraw/zinc/35/08/86/524350886.db2.gz OBIGUMPRNBTLPF-UHFFFAOYSA-N 0 0 475.961 6.305 50 5 JKBARN COc1ccc(N([C@H](C)c2cccc(Cl)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036247843 524372146 /nfs/dbraw/zinc/37/21/46/524372146.db2.gz XKSHGLCVJMLUIH-OAHLLOKOSA-N 0 0 476.938 5.222 50 5 JKBARN COc1ccc(N([C@H](C)c2cccc(Cl)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000036247841 524372377 /nfs/dbraw/zinc/37/23/77/524372377.db2.gz REHHZWMTFVKVOO-OAHLLOKOSA-N 0 0 476.938 5.222 50 5 JKBARN COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)CCCC2)cc1 ZINC000016361609 524468979 /nfs/dbraw/zinc/46/89/79/524468979.db2.gz KGHKTXXBOQINTJ-UHFFFAOYSA-N 0 0 459.502 5.306 50 5 JKBARN Cc1ccc(Cl)c(OCc2ccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)o2)c1 ZINC000013643757 524713573 /nfs/dbraw/zinc/71/35/73/524713573.db2.gz ZEYAEDZXPSYNLA-UHFFFAOYSA-N 0 0 475.961 6.305 50 5 JKBARN Cc1ccc(Cl)cc1N1C(=O)c2cc3oc4ccccc4c4ccccc4oc3cc2C1=O ZINC000001851310 524731895 /nfs/dbraw/zinc/73/18/95/524731895.db2.gz PCLDUQWOVQQJSQ-UHFFFAOYSA-N 0 0 453.881 7.219 50 5 JKBARN COc1ccc(OC)c(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000045068120 524793702 /nfs/dbraw/zinc/79/37/02/524793702.db2.gz ONPHESCQQBTAQG-OAQYLSRUSA-N 0 0 492.582 6.153 50 5 JKBARN Cc1ccc(N(C(=O)Cn2c3ccccc3c(=O)c3ccccc32)c2nc3ccccc3s2)cc1F ZINC000014729743 524876333 /nfs/dbraw/zinc/87/63/33/524876333.db2.gz KZZMKYXJYULGQZ-UHFFFAOYSA-N 0 0 493.563 6.577 50 5 JKBARN C[C@H]1C[C@H]1c1ccc(CN(C)C(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000024771678 524969094 /nfs/dbraw/zinc/96/90/94/524969094.db2.gz LIEUSZGAMFPWDU-IFXJQAMLSA-N 0 0 467.909 5.489 50 5 JKBARN COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000001175814 524995124 /nfs/dbraw/zinc/99/51/24/524995124.db2.gz FEAXWGCGDSKCRC-UHFFFAOYSA-N 0 0 466.799 6.320 50 5 JKBARN Cc1ccccc1C(=O)N/C(=C/c1c2ccccc2cc2ccccc21)C(=O)Nc1ccccc1 ZINC000016185133 525044719 /nfs/dbraw/zinc/04/47/19/525044719.db2.gz NIOVKXGOEBGJMY-ZTKZIYFRSA-N 0 0 456.545 6.711 50 5 JKBARN Cc1ccc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccc(Cl)cc2)cc1 ZINC000044087615 525081931 /nfs/dbraw/zinc/08/19/31/525081931.db2.gz OFVVSFRYMNAAMF-UHFFFAOYSA-N 0 0 478.961 6.140 50 5 JKBARN Cc1ccc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccc(C)cc2)cc1 ZINC000044086555 525081943 /nfs/dbraw/zinc/08/19/43/525081943.db2.gz KVXMQBUGNKBVMD-UHFFFAOYSA-N 0 0 458.543 5.795 50 5 JKBARN Cc1ccc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccccc2C)cc1 ZINC000044086862 525082736 /nfs/dbraw/zinc/08/27/36/525082736.db2.gz FPFMUTQNNNMLCU-UHFFFAOYSA-N 0 0 458.543 5.795 50 5 JKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 ZINC000019881000 525319635 /nfs/dbraw/zinc/31/96/35/525319635.db2.gz YIAWVZUKVNZZOX-JTHBVZDNSA-N 0 0 498.764 6.427 50 5 JKBARN Cc1[nH]c2ccccc2c1C1(c2c(C)[nH]c3ccccc32)c2cc([N+](=O)[O-])cc(C)c2N(C)C1=O ZINC000016294073 525442050 /nfs/dbraw/zinc/44/20/50/525442050.db2.gz SQFTXTCIKBRGKU-UHFFFAOYSA-N 0 0 464.525 5.793 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1CSc1nnc(COc2cccc3ccccc32)n1-c1ccccc1 ZINC000016381685 525464286 /nfs/dbraw/zinc/46/42/86/525464286.db2.gz BVDSSMJDNZTFGD-UHFFFAOYSA-N 0 0 498.564 6.209 50 5 JKBARN Cc1cccn2c(NC(=O)Cn3c4ccccc4c(=O)c4ccccc43)c(-c3ccccc3)nc12 ZINC000014729740 525466273 /nfs/dbraw/zinc/46/62/73/525466273.db2.gz WMQCVNJNVFXVAG-UHFFFAOYSA-N 0 0 458.521 5.417 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1OCC(=O)Nc1ccc2c3c(cccc31)CC2 ZINC000020258788 525471147 /nfs/dbraw/zinc/47/11/47/525471147.db2.gz CPNMTRYJTUVRNW-UHFFFAOYSA-N 0 0 497.507 5.125 50 5 JKBARN Cc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)c2c1CCC2 ZINC000008647879 525473870 /nfs/dbraw/zinc/47/38/70/525473870.db2.gz NDJGUAUYSMBQFY-UHFFFAOYSA-N 0 0 456.420 6.455 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3F)nc2O1 ZINC000002823067 525475229 /nfs/dbraw/zinc/47/52/29/525475229.db2.gz NMMPXCRGBHHKEF-QFIPXVFZSA-N 0 0 491.504 5.390 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Cc1ccccc1)[C@@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012371455 525480538 /nfs/dbraw/zinc/48/05/38/525480538.db2.gz XXBMSCULCIZYAH-AREMUKBSSA-N 0 0 475.932 5.455 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccco1)[C@@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012371473 525483204 /nfs/dbraw/zinc/48/32/04/525483204.db2.gz KHTQEYYRQUCHCK-JOCHJYFZSA-N 0 0 451.866 5.119 50 5 JKBARN Cc1c(-c2ccccc2)nc2c(Cl)cccc2c1C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000008722278 525508635 /nfs/dbraw/zinc/50/86/35/525508635.db2.gz PDCOXNWLFGVBIY-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN Cc1ccc(Sc2ccc(C(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2[N+](=O)[O-])cc1 ZINC000008824857 525670790 /nfs/dbraw/zinc/67/07/90/525670790.db2.gz OYSNNNHYQIBHMC-UHFFFAOYSA-N 0 0 492.469 5.370 50 5 JKBARN Cc1ccc(-c2c3c(N)c(C(=O)Nc4ccc([N+](=O)[O-])cc4)sc3nc3c2CCCC3)cc1 ZINC000008927814 525709667 /nfs/dbraw/zinc/70/96/67/525709667.db2.gz NCPRACOLPUHRDO-UHFFFAOYSA-N 0 0 458.543 5.893 50 5 JKBARN Cc1ccnn1[C@@H](C)c1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1 ZINC000013643777 525775673 /nfs/dbraw/zinc/77/56/73/525775673.db2.gz HZTFUSSSVXUUEB-ZDUSSCGKSA-N 0 0 461.501 5.606 50 5 JKBARN Cc1ccc(-c2nc(-c3cc4cc([N+](=O)[O-])cc(Br)c4oc3=O)cs2)c(C)c1 ZINC000016513983 525795589 /nfs/dbraw/zinc/79/55/89/525795589.db2.gz RGWJSDWNXZPOHG-UHFFFAOYSA-N 0 0 457.305 5.871 50 5 JKBARN Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1 ZINC000016347591 525825059 /nfs/dbraw/zinc/82/50/59/525825059.db2.gz XBBJUVUMOSKHPQ-UHFFFAOYSA-N 0 0 470.529 6.200 50 5 JKBARN COc1cccc(C(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2-c2ccccc2)c1 ZINC000002718508 525837612 /nfs/dbraw/zinc/83/76/12/525837612.db2.gz UISRBLBNRHDFAA-UHFFFAOYSA-N 0 0 461.499 5.468 50 5 JKBARN Cc1ccc(-c2nn(-c3cccc([N+](=O)[O-])c3)c3c2cnc2ccc(Br)cc32)cc1 ZINC000020183504 525838551 /nfs/dbraw/zinc/83/85/51/525838551.db2.gz WGFLFBJKJBQZFD-UHFFFAOYSA-N 0 0 459.303 6.220 50 5 JKBARN Cc1c(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cccc1-c1nc2ccccc2o1 ZINC000008606324 525861368 /nfs/dbraw/zinc/86/13/68/525861368.db2.gz BOUWBEGOODDEOB-UHFFFAOYSA-N 0 0 470.529 6.200 50 5 JKBARN Cc1ccc(-n2c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nnc2-c2ccccc2)cc1Cl ZINC000009291070 525901337 /nfs/dbraw/zinc/90/13/37/525901337.db2.gz GPFREULNIGCOED-UHFFFAOYSA-N 0 0 479.949 5.535 50 5 JKBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccc(Cl)cc2)c3=O)cc1 ZINC000002253609 525903072 /nfs/dbraw/zinc/90/30/72/525903072.db2.gz CRYZZRAHSQTOCL-UHFFFAOYSA-N 0 0 451.917 5.294 50 5 JKBARN Cc1ccc(-n2cc(-c3ccccc3)c3c2ncnc3N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000016712814 525905344 /nfs/dbraw/zinc/90/53/44/525905344.db2.gz CWEYTSLKMNOVCL-UHFFFAOYSA-N 0 0 490.567 5.631 50 5 JKBARN Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000016311730 525930861 /nfs/dbraw/zinc/93/08/61/525930861.db2.gz GPTDRQLUWHTGAN-UHFFFAOYSA-N 0 0 484.560 5.434 50 5 JKBARN Cc1ccc(/N=c2\sc(Oc3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)n2-c2ccc(C)cc2)cc1 ZINC000012447525 525973374 /nfs/dbraw/zinc/97/33/74/525973374.db2.gz CETCOLBISJZLPZ-FLWNBWAVSA-N 0 0 493.588 7.756 50 5 JKBARN Cc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@@H]2c2ccccc2)C(C)(C)C)cc1[N+](=O)[O-] ZINC000016486539 526068467 /nfs/dbraw/zinc/06/84/67/526068467.db2.gz VYEKBPZGKXWPQJ-VWLOTQADSA-N 0 0 491.613 5.380 50 5 JKBARN Cc1ccc(C(=O)N(c2ccc3oc4c(c3c2)CCCC4)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009030612 526077689 /nfs/dbraw/zinc/07/76/89/526077689.db2.gz LHOGKPHCYMBLOJ-UHFFFAOYSA-N 0 0 490.537 5.564 50 5 JKBARN Cc1ccc2c(c1)c(=O)c1ccccc1n2CC(=O)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1 ZINC000027533590 526216282 /nfs/dbraw/zinc/21/62/82/526216282.db2.gz YIPODPALGUSVBX-UHFFFAOYSA-N 0 0 497.482 5.941 50 5 JKBARN Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2c1 ZINC000002251711 526241243 /nfs/dbraw/zinc/24/12/43/526241243.db2.gz QBZDKZWMFKKBEX-UHFFFAOYSA-N 0 0 495.318 6.465 50 5 JKBARN O=c1[nH]n(C2CCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3ccc4ncccc4c3)c12 ZINC000079494899 526381570 /nfs/dbraw/zinc/38/15/70/526381570.db2.gz IPKBBJKMMLIKFE-UHFFFAOYSA-N 0 0 464.525 6.852 50 5 JKBARN Cc1csc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccccc2C)n1 ZINC000044086872 526386146 /nfs/dbraw/zinc/38/61/46/526386146.db2.gz XFYRMNZZQDKSKI-UHFFFAOYSA-N 0 0 465.560 5.252 50 5 JKBARN O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000016050322 526415056 /nfs/dbraw/zinc/41/50/56/526415056.db2.gz NPKNQOBURNFXBJ-UHFFFAOYSA-N 0 0 469.921 5.983 50 5 JKBARN O=C(OCc1cccc(Cl)c1)c1c2ccccc2nc2c1CCC/C2=C/c1ccc([N+](=O)[O-])cc1 ZINC000033383186 526425995 /nfs/dbraw/zinc/42/59/95/526425995.db2.gz HDRMWTFLHUZMPQ-HKWRFOASSA-N 0 0 484.939 7.030 50 5 JKBARN O=C(O[C@]1(C(F)(F)F)C(=O)Nc2cc(Cl)ccc21)c1cc2c(ccc3ccccc32)oc1=O ZINC000033482766 526437378 /nfs/dbraw/zinc/43/73/78/526437378.db2.gz UCBFDOBLEWTMMZ-QFIPXVFZSA-N 0 0 473.790 5.166 50 5 JKBARN O=C([C@@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)c1ccccc1)N1CCCC1 ZINC000012524942 526452489 /nfs/dbraw/zinc/45/24/89/526452489.db2.gz CSYSXFSJRPBTBQ-QHCPKHFHSA-N 0 0 485.569 5.298 50 5 JKBARN O=C(c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc3cc(Cl)ccc3c12)c1ccccc1 ZINC000019833493 526601873 /nfs/dbraw/zinc/60/18/73/526601873.db2.gz AOXOJTYYNVOSHY-UHFFFAOYSA-N 0 0 455.857 5.511 50 5 JKBARN Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nn1 ZINC000016992375 526616367 /nfs/dbraw/zinc/61/63/67/526616367.db2.gz HEAFUEWQKSAPIA-UHFFFAOYSA-N 0 0 469.573 5.276 50 5 JKBARN Cc1noc(C[C@@H](CC(=O)c2ccccc2)c2ccc(OCc3ccccc3)cc2)c1[N+](=O)[O-] ZINC000019872772 526629087 /nfs/dbraw/zinc/62/90/87/526629087.db2.gz MAKRSIOCKKZJMM-HSZRJFAPSA-N 0 0 456.498 6.070 50 5 JKBARN O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000016400922 526650349 /nfs/dbraw/zinc/65/03/49/526650349.db2.gz SCURBRVIYKOKMU-UHFFFAOYSA-N 0 0 494.979 5.461 50 5 JKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1cccn1Cc1cccc(Cl)c1)C1CCCCC1 ZINC000033540860 526674874 /nfs/dbraw/zinc/67/48/74/526674874.db2.gz FUSCSWQQBGOIQF-UHFFFAOYSA-N 0 0 486.399 6.727 50 5 JKBARN Cc1oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c(=O)c1-c1ccc(Br)cc1 ZINC000002667648 526780870 /nfs/dbraw/zinc/78/08/70/526780870.db2.gz RUEDFOWEOOACNX-UHFFFAOYSA-N 0 0 466.287 6.018 50 5 JKBARN O=C(c1ccccc1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000033692460 526795674 /nfs/dbraw/zinc/79/56/74/526795674.db2.gz AHURZYADMOBBMO-ZUDLOMHPSA-N 0 0 482.496 5.940 50 5 JKBARN O=C(c1ccccc1)c1ccc2c(=O)n3c4ccc5c6ccccc6c6ccc(nc3c3cccc1c23)c4c65 ZINC000008765766 526798031 /nfs/dbraw/zinc/79/80/31/526798031.db2.gz VUVFAMRSKYCZLH-UHFFFAOYSA-N 0 0 498.541 7.720 50 5 JKBARN Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2 ZINC000016977023 526849202 /nfs/dbraw/zinc/84/92/02/526849202.db2.gz SEZJVFXBGJMHCA-UHFFFAOYSA-N 0 0 481.921 5.396 50 5 JKBARN O=C(COC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004257222 526905427 /nfs/dbraw/zinc/90/54/27/526905427.db2.gz MNTLRKXQHFZKLU-UHFFFAOYSA-N 0 0 451.478 5.355 50 5 JKBARN O=C(COc1ccc2ccccc2c1)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013857183 526973413 /nfs/dbraw/zinc/97/34/13/526973413.db2.gz CPKZENSTUROQQE-UHFFFAOYSA-N 0 0 457.438 5.345 50 5 JKBARN O=C(CSc1ccccc1)Nc1ccc([N+](=O)[O-])c(NC(=O)CSc2ccccc2)c1 ZINC000016393021 527043646 /nfs/dbraw/zinc/04/36/46/527043646.db2.gz GBNLQAVQNIRUIX-UHFFFAOYSA-N 0 0 453.545 5.056 50 5 JKBARN O=C(CSc1nc2ccccc2nc1-c1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000016492072 527063789 /nfs/dbraw/zinc/06/37/89/527063789.db2.gz UUZXPHNKHOSLSR-UHFFFAOYSA-N 0 0 450.907 5.589 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(Cl)cc1)N1CCCCC1 ZINC000044087608 527067510 /nfs/dbraw/zinc/06/75/10/527067510.db2.gz ZDEDBYKCINJKOT-UHFFFAOYSA-N 0 0 456.955 5.206 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)N1CCc2ccccc21 ZINC000044086065 527068659 /nfs/dbraw/zinc/06/86/59/527068659.db2.gz VBMHRROHMVFUFO-UHFFFAOYSA-N 0 0 456.527 5.129 50 5 JKBARN O=C(CSc1nccn1-c1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000002498566 527070764 /nfs/dbraw/zinc/07/07/64/527070764.db2.gz NNKXDLKUSLJTOQ-UHFFFAOYSA-N 0 0 456.833 5.184 50 5 JKBARN O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000009989020 527076699 /nfs/dbraw/zinc/07/66/99/527076699.db2.gz ZZCGIBYPYBGSNG-UHFFFAOYSA-N 0 0 497.939 5.425 50 5 JKBARN O=C(CSc1nnc(-c2ccccc2)c2ccccc21)Nc1ccc([N+](=O)[O-])cc1Br ZINC000008941631 527077997 /nfs/dbraw/zinc/07/79/97/527077997.db2.gz ZKSIEMXZNUQIPL-UHFFFAOYSA-N 0 0 495.358 5.698 50 5 JKBARN O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=N/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000013645497 527093194 /nfs/dbraw/zinc/09/31/94/527093194.db2.gz ZFYLJBAUCDTSBB-MFOYZWKCSA-N 0 0 463.660 6.160 50 5 JKBARN O=C1OC(c2ccccc2I)=N/C1=C/c1c2ccccc2cc2ccccc21 ZINC000008648698 527093409 /nfs/dbraw/zinc/09/34/09/527093409.db2.gz MDZPIAASAATONR-HYARGMPZSA-N 0 0 475.285 5.942 50 5 JKBARN O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000016545497 527099994 /nfs/dbraw/zinc/09/99/94/527099994.db2.gz JQNZPRAPBBDOHV-UHFFFAOYSA-N 0 0 494.960 5.614 50 5 JKBARN O=C1S/C(=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)C(=O)N1c1ccccc1 ZINC000015011680 527103675 /nfs/dbraw/zinc/10/36/75/527103675.db2.gz ZQNMEXHMXDVBOH-UDWIEESQSA-N 0 0 463.427 5.536 50 5 JKBARN O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008854783 527103876 /nfs/dbraw/zinc/10/38/76/527103876.db2.gz GKHAGGSGQZUMBB-UHFFFAOYSA-N 0 0 495.807 6.141 50 5 JKBARN Cn1c2ccccc2c(=O)c2c(=O)n(CCc3ccccc3)c(-c3ccc(C(C)(C)C)cc3)nc21 ZINC000002442606 527109784 /nfs/dbraw/zinc/10/97/84/527109784.db2.gz BQUWXGLWLPYQFD-UHFFFAOYSA-N 0 0 463.581 5.456 50 5 JKBARN O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000016401160 527148868 /nfs/dbraw/zinc/14/88/68/527148868.db2.gz FOURYCZQMGLQCI-FQEVSTJZSA-N 0 0 459.727 6.437 50 5 JKBARN O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000008590521 527174062 /nfs/dbraw/zinc/17/40/62/527174062.db2.gz BLTLMACGEMMVBP-UHFFFAOYSA-N 0 0 459.845 6.569 50 5 JKBARN O=C(Nc1ccc(Cl)cc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1F ZINC000027522087 527184866 /nfs/dbraw/zinc/18/48/66/527184866.db2.gz CGQDJTFDNVHEGP-JAIQZWGSSA-N 0 0 474.275 5.450 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCC[C@@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1 ZINC000034908722 527260289 /nfs/dbraw/zinc/26/02/89/527260289.db2.gz LSSXURKTRVWKEK-OAQYLSRUSA-N 0 0 464.428 6.050 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 ZINC000016133901 527261514 /nfs/dbraw/zinc/26/15/14/527261514.db2.gz HMQALBFWFIACOR-UHFFFAOYSA-N 0 0 451.482 5.618 50 5 JKBARN O=[N+]([O-])c1c2nonc2c(N2CCCCC2)cc1Nc1ccc(Br)cc1Br ZINC000027532377 527323698 /nfs/dbraw/zinc/32/36/98/527323698.db2.gz AIWNXTLHRCLXSU-UHFFFAOYSA-N 0 0 497.147 5.390 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000016193666 527327592 /nfs/dbraw/zinc/32/75/92/527327592.db2.gz PDBMHIRBPUJVAQ-UHFFFAOYSA-N 0 0 456.464 5.766 50 5 JKBARN O=[N+]([O-])c1cc(Nc2nc(-c3ccccc3Cl)nc3ccccc32)cc(Oc2ccc(F)cc2)c1 ZINC000027533697 527338071 /nfs/dbraw/zinc/33/80/71/527338071.db2.gz WUDAUARVTSCPBZ-UHFFFAOYSA-N 0 0 486.890 7.533 50 5 JKBARN O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc4c(c3)OCO4)n2)cc1 ZINC000039959742 527342887 /nfs/dbraw/zinc/34/28/87/527342887.db2.gz UTKDQLYUUZSTAN-LJQANCHMSA-N 0 0 476.539 5.864 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nnc(SCc3ccccc3C(F)(F)F)n2-c2ccccc2)cc1 ZINC000004145387 527343709 /nfs/dbraw/zinc/34/37/09/527343709.db2.gz LBONIUBADUUKNT-UHFFFAOYSA-N 0 0 456.449 6.154 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C/S(=O)(=O)N2c3ccccc3C=C[C@H]2c2c[nH]c3ccccc32)cc1 ZINC000016677213 527344012 /nfs/dbraw/zinc/34/40/12/527344012.db2.gz NJOHJOYCEFKTEK-DACFSCGWSA-N 0 0 457.511 5.651 50 5 JKBARN O=C(Nc1cccc(Cl)c1Cl)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008616584 527346600 /nfs/dbraw/zinc/34/66/00/527346600.db2.gz IKECTGKPUVATQO-UHFFFAOYSA-N 0 0 477.270 5.665 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nnc(COc3cccc(Br)c3)n2-c2ccccc2)cc1 ZINC000016362222 527354133 /nfs/dbraw/zinc/35/41/33/527354133.db2.gz YAEHLECYPRCZJE-UHFFFAOYSA-N 0 0 497.374 5.809 50 5 JKBARN O=[N+]([O-])c1ccc(N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 ZINC000008627847 527366288 /nfs/dbraw/zinc/36/62/88/527366288.db2.gz NDTFOFJKCVWOLE-RUZDIDTESA-N 0 0 460.426 7.057 50 5 JKBARN O=[N+]([O-])c1ccc(N[C@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 ZINC000004830695 527367833 /nfs/dbraw/zinc/36/78/33/527367833.db2.gz NDTFOFJKCVWOLE-VWLOTQADSA-N 0 0 460.426 7.057 50 5 JKBARN O=[N+]([O-])c1ccc(OCc2ccc(/C=C3/Sc4nnc(C(F)F)n4N=C3c3ccccc3)o2)cc1 ZINC000002777707 527372378 /nfs/dbraw/zinc/37/23/78/527372378.db2.gz OZRCFJDTUWLAQA-XDHOZWIPSA-N 0 0 495.467 5.695 50 5 JKBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(Cl)ccc1NC(=O)c1ccc(Cl)cc1Cl ZINC000002835193 527374646 /nfs/dbraw/zinc/37/46/46/527374646.db2.gz KDOXODBZMYRBRU-UHFFFAOYSA-N 0 0 464.692 6.060 50 5 JKBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC[C@@H]2c2nc3cc(-c4ccc(F)cc4F)ccc3o2)cc1 ZINC000034909149 527375383 /nfs/dbraw/zinc/37/53/83/527375383.db2.gz MUOBZCIKDKSUGA-OAQYLSRUSA-N 0 0 485.468 5.207 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 ZINC000033926516 527378635 /nfs/dbraw/zinc/37/86/35/527378635.db2.gz IWOLFXCPYWYLEW-FXAWDEMLSA-N 0 0 456.321 5.661 50 5 JKBARN O=[N+]([O-])c1ccc2nc(Nc3cccc(C(F)(F)F)c3)c(Nc3cccc(C(F)(F)F)c3)nc2c1 ZINC000002029440 527381135 /nfs/dbraw/zinc/38/11/35/527381135.db2.gz CJUJPLWPDCTDEH-UHFFFAOYSA-N 0 0 493.367 7.063 50 5 JKBARN O=[N+]([O-])c1cccc(-c2cnc(SCc3ccccc3)n2-c2ccc(OC(F)(F)F)cc2)c1 ZINC000044088051 527382331 /nfs/dbraw/zinc/38/23/31/527382331.db2.gz CKBZVTSCQWBSAB-UHFFFAOYSA-N 0 0 471.460 6.638 50 5 JKBARN O=[N+]([O-])c1cccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2)c1 ZINC000016675752 527382737 /nfs/dbraw/zinc/38/27/37/527382737.db2.gz WMANKRFEASMSEN-FQEVSTJZSA-N 0 0 450.520 6.275 50 5 JKBARN O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 ZINC000016362091 527436225 /nfs/dbraw/zinc/43/62/25/527436225.db2.gz OKIFQUCCRDMKCO-UHFFFAOYSA-N 0 0 451.482 5.618 50 5 JKBARN O=c1c2c3c(sc2n2c(SCc4ccc([N+](=O)[O-])cc4)nnc2n1-c1ccccc1)CCCC3 ZINC000002195493 527458642 /nfs/dbraw/zinc/45/86/42/527458642.db2.gz HTOAIFALSKLDJV-UHFFFAOYSA-N 0 0 489.582 5.174 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(CCc3ccccc3)c2ncn1-c1cc(Cl)ccc1Cl ZINC000002239178 527459893 /nfs/dbraw/zinc/45/98/93/527459893.db2.gz PGRWTBHTDJNBRG-UHFFFAOYSA-N 0 0 486.362 5.833 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)cc3)c2ncn1CCc1ccccc1 ZINC000002237545 527460317 /nfs/dbraw/zinc/46/03/17/527460317.db2.gz DEZNRSQVRVNQJO-UHFFFAOYSA-N 0 0 451.917 5.180 50 5 JKBARN O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000016393427 527460378 /nfs/dbraw/zinc/46/03/78/527460378.db2.gz UTRUYROOOMLTJP-UHFFFAOYSA-N 0 0 485.481 5.185 50 5 JKBARN O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000016386211 527463513 /nfs/dbraw/zinc/46/35/13/527463513.db2.gz PMOBZBCQLUNKKV-SDNWHVSQSA-N 0 0 453.376 5.528 50 5 JKBARN O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Cl)cc1 ZINC000002075719 527498585 /nfs/dbraw/zinc/49/85/85/527498585.db2.gz NLUHDERTSYMZMF-UHFFFAOYSA-N 0 0 470.337 6.944 50 5 JKBARN Cc1nn(-c2ccccc2)c(OC(=O)[C@@H](C)Oc2ccccc2)c1Sc1ccccc1[N+](=O)[O-] ZINC000002713926 527548808 /nfs/dbraw/zinc/54/88/08/527548808.db2.gz ZWILBHLBTBKPRZ-GOSISDBHSA-N 0 0 475.526 5.613 50 5 JKBARN Cc1nn(C(C)(C)C)c(OC(=O)COc2ccc(Cl)cc2)c1Sc1ccccc1[N+](=O)[O-] ZINC000002718591 527575656 /nfs/dbraw/zinc/57/56/56/527575656.db2.gz OSDKCPVHPQWOAA-UHFFFAOYSA-N 0 0 475.954 5.644 50 5 JKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 ZINC000004091001 527629401 /nfs/dbraw/zinc/62/94/01/527629401.db2.gz UWNGDEMCLNOOIK-DHZHZOJOSA-N 0 0 478.917 5.583 50 5 JKBARN CC(C)CNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(Cl)cc1 ZINC000096278013 535150008 /nfs/dbraw/zinc/15/00/08/535150008.db2.gz JAKRKXZSYNSAGV-XMMPIXPASA-N 0 0 490.003 6.545 50 5 JKBARN CCn1c(SCc2ccccc2C(=O)NCc2ccc(F)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000096291112 535997149 /nfs/dbraw/zinc/99/71/49/535997149.db2.gz MQCYAWLDAKAVNF-UHFFFAOYSA-N 0 0 491.548 5.235 50 5 JKBARN Cc1cc(C)n(Cc2ccc(NC(=O)c3ccc(COc4ccc(C)cc4[N+](=O)[O-])o3)cc2)n1 ZINC000000652316 553733398 /nfs/dbraw/zinc/73/33/98/553733398.db2.gz HKLDIXNNOUNNFV-UHFFFAOYSA-N 0 0 460.490 5.189 50 5 JKBARN O=C(c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4ccccc4o3)c1)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000000655463 553735878 /nfs/dbraw/zinc/73/58/78/553735878.db2.gz KHEUUHJMIBUCFY-UHFFFAOYSA-N 0 0 489.443 5.435 50 5 JKBARN O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1ccc(COc2ccccc2[N+](=O)[O-])o1 ZINC000000657136 553736887 /nfs/dbraw/zinc/73/68/87/553736887.db2.gz MGNAGOMNBHYNFE-UHFFFAOYSA-N 0 0 468.469 5.417 50 5 aggregator JKBARN COC(=O)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc(C)c1-c1ccc(OC)cc1 ZINC000000669000 553744297 /nfs/dbraw/zinc/74/42/97/553744297.db2.gz WZXOAEVFRFGWOL-UHFFFAOYSA-N 0 0 460.895 5.333 50 5 JKBARN O=C(Nc1cc(C(F)(F)F)c(Br)cc1Br)c1cccc([N+](=O)[O-])c1 ZINC000000675470 553749279 /nfs/dbraw/zinc/74/92/79/553749279.db2.gz DUKVCJWKWFKGTB-UHFFFAOYSA-N 0 0 468.023 5.391 50 5 JKBARN O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1ccc(Cl)cc1 ZINC000000688800 553758343 /nfs/dbraw/zinc/75/83/43/553758343.db2.gz YLUWAEQIRZCJJX-UHFFFAOYSA-N 0 0 465.922 5.227 50 5 JKBARN CC(C)COc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000000693489 553759366 /nfs/dbraw/zinc/75/93/66/553759366.db2.gz FUYCYCUBPOLRLE-UHFFFAOYSA-N 0 0 475.480 5.269 50 5 JKBARN Cc1ccc(-c2nc(OC(C)C)nn2-c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1 ZINC000000693369 553759406 /nfs/dbraw/zinc/75/94/06/553759406.db2.gz LMXJPKXKYNVKOZ-UHFFFAOYSA-N 0 0 471.517 5.499 50 5 JKBARN O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000000843991 553794505 /nfs/dbraw/zinc/79/45/05/553794505.db2.gz XHKPJXQZDNTMSK-UHFFFAOYSA-N 0 0 452.422 5.881 50 5 JKBARN CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000000862090 553802738 /nfs/dbraw/zinc/80/27/38/553802738.db2.gz SQYAASHGARVBIL-UHFFFAOYSA-N 0 0 459.531 5.271 50 5 JKBARN COc1cc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000000865649 553804390 /nfs/dbraw/zinc/80/43/90/553804390.db2.gz OMVSFQSHWFIUJW-HZPDHXFCSA-N 0 0 495.845 5.366 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])n2nc(-c3ccc(Cl)cc3)nc2N1 ZINC000000940777 553876347 /nfs/dbraw/zinc/87/63/47/553876347.db2.gz GSAHIFGVHAVBKZ-JOCHJYFZSA-N 0 0 486.919 5.434 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nc(-c3ccccc3Cl)nc2N1 ZINC000000940783 553876767 /nfs/dbraw/zinc/87/67/67/553876767.db2.gz MOXRJYZGXKLRMF-JOCHJYFZSA-N 0 0 486.919 5.434 50 5 JKBARN CCOc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(OCC)cc1NC(=O)c1ccccc1 ZINC000000959463 553885410 /nfs/dbraw/zinc/88/54/10/553885410.db2.gz VEPPXKHXDKTZIX-UHFFFAOYSA-N 0 0 463.490 5.205 50 5 JKBARN CCn1c(CNc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000000976319 553888720 /nfs/dbraw/zinc/88/87/20/553888720.db2.gz USJONGBUDYLFOJ-UHFFFAOYSA-N 0 0 495.392 5.164 50 5 JKBARN O=C1S/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1Cc1ccc(Br)cc1 ZINC000001011088 553899814 /nfs/dbraw/zinc/89/98/14/553899814.db2.gz YVURLXCTVOJNSS-YBFXNURJSA-N 0 0 485.315 5.854 50 5 JKBARN COc1ccc(C(=O)[C@H](OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c2ccccc2)cc1 ZINC000001170925 553922686 /nfs/dbraw/zinc/92/26/86/553922686.db2.gz NAMINJHMIKINEI-OAQYLSRUSA-N 0 0 470.275 5.147 50 5 JKBARN Cc1cc(-c2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4C)ccc3o2)ccc1Br ZINC000001173993 553924320 /nfs/dbraw/zinc/92/43/20/553924320.db2.gz JEFMLQRTSMKTOY-UHFFFAOYSA-N 0 0 466.291 6.035 50 5 JKBARN Cc1c(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cccc1[N+](=O)[O-] ZINC000001181099 553928809 /nfs/dbraw/zinc/92/88/09/553928809.db2.gz SAFQETATUYQJQA-UHFFFAOYSA-N 0 0 466.906 5.492 50 5 JKBARN Cc1ccc(C)c(Oc2coc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4Cl)ccc3c2=O)c1 ZINC000001774662 553987431 /nfs/dbraw/zinc/98/74/31/553987431.db2.gz GFRYWZWHERCAEQ-UHFFFAOYSA-N 0 0 465.845 5.983 50 5 JKBARN O=C(Oc1ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc2c1)c1ccccc1[N+](=O)[O-] ZINC000001777183 553988252 /nfs/dbraw/zinc/98/82/52/553988252.db2.gz YPWRPEMWNKYPOT-UHFFFAOYSA-N 0 0 489.789 6.260 50 5 JKBARN Cc1ccc(Nc2nc(Nc3cccc([N+](=O)[O-])c3)nc(Sc3nc4ccccc4[nH]3)n2)cc1 ZINC000001783443 553988758 /nfs/dbraw/zinc/98/87/58/553988758.db2.gz UHPJWXHYNZYMIP-UHFFFAOYSA-N 0 0 470.518 5.603 50 5 JKBARN Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c2ccccc2)cc1C ZINC000001840281 553994864 /nfs/dbraw/zinc/99/48/64/553994864.db2.gz IDNCVQXXYLTIDC-JOCHJYFZSA-N 0 0 468.303 5.755 50 5 JKBARN Cc1ccc(C(=O)c2ccc(Oc3ccc(C(=O)c4ccccc4)cc3)c([N+](=O)[O-])c2)cc1C ZINC000001865247 553998825 /nfs/dbraw/zinc/99/88/25/553998825.db2.gz NRZDYKRHWGSMLK-UHFFFAOYSA-N 0 0 451.478 6.466 50 5 JKBARN CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1cccc([N+](=O)[O-])c1C ZINC000001867457 553999533 /nfs/dbraw/zinc/99/95/33/553999533.db2.gz LIYPTAQNUAQEGB-UHFFFAOYSA-N 0 0 472.613 6.717 50 5 JKBARN CC1=CC(C)(C)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc([C@@]3(C)CC(C)(C)Nc4ccccc43)cc21 ZINC000001867599 553999566 /nfs/dbraw/zinc/99/95/66/553999566.db2.gz PPTLQOQXJQPORK-WJOKGBTCSA-N 0 0 495.623 7.337 50 5 JKBARN COc1cc(/C=C/C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)ccc1OCc1ccccc1 ZINC000001904370 554002350 /nfs/dbraw/zinc/00/23/50/554002350.db2.gz NQNUSPYRYQZVEK-ACCUITESSA-N 0 0 487.537 5.958 50 5 JKBARN Cc1ccc(N2c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c4cccc(c34)C2=O)cc1 ZINC000001908459 554002672 /nfs/dbraw/zinc/00/26/72/554002672.db2.gz KKVIVRPVGUTXNC-UHFFFAOYSA-N 0 0 468.425 5.509 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000002025581 554009093 /nfs/dbraw/zinc/00/90/93/554009093.db2.gz KMXVTALLIONDQJ-UHFFFAOYSA-N 0 0 475.244 5.314 50 5 JKBARN CCOc1ccc(-c2cc(/C=C/c3ccc(-c4ccccc4)cc3)c3c(ccc4ccccc43)n2)cc1 ZINC000002030015 554009360 /nfs/dbraw/zinc/00/93/60/554009360.db2.gz XMYKBOGZRZUOQO-SAPNQHFASA-N 0 0 477.607 9.291 50 5 JKBARN O=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl ZINC000002058670 554015720 /nfs/dbraw/zinc/01/57/20/554015720.db2.gz NSIDNMDDADFBLS-UHFFFAOYSA-N 0 0 476.366 6.915 50 5 JKBARN CCOC(=O)c1c(C)c(C(=O)Nc2cccc(Cl)c2)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002059288 554016050 /nfs/dbraw/zinc/01/60/50/554016050.db2.gz GGOGTGUZBFNUAC-UHFFFAOYSA-N 0 0 487.921 5.299 50 5 JKBARN CCOc1cc(/C=C2/N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)ccc1OCc1ccccc1Cl ZINC000002061356 554017399 /nfs/dbraw/zinc/01/73/99/554017399.db2.gz GRLJKNKNWYGNNO-CIAFOILYSA-N 0 0 492.915 5.879 50 5 JKBARN O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000002069075 554021396 /nfs/dbraw/zinc/02/13/96/554021396.db2.gz MHGVPKOSOQMATC-YBEGLDIGSA-N 0 0 462.767 5.872 50 5 JKBARN O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000002069074 554021406 /nfs/dbraw/zinc/02/14/06/554021406.db2.gz MHGVPKOSOQMATC-MHWRWJLKSA-N 0 0 462.767 5.872 50 5 JKBARN O=[N+]([O-])c1ccc(COc2ccc(-c3csc(Nc4ccc(Cl)c(Cl)c4)n3)cc2)cc1 ZINC000002068499 554021437 /nfs/dbraw/zinc/02/14/37/554021437.db2.gz VPYRQPSXVLJUNB-UHFFFAOYSA-N 0 0 472.353 7.348 50 5 JKBARN COc1ccc(-c2cc(C(=O)Nc3cc(Oc4ccccc4)cc([N+](=O)[O-])c3)c3ccccc3n2)cc1 ZINC000002070185 554021846 /nfs/dbraw/zinc/02/18/46/554021846.db2.gz OPIRDJYSKSAIOT-UHFFFAOYSA-N 0 0 491.503 6.863 50 5 JKBARN CCOC(=O)c1c(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000002081937 554027818 /nfs/dbraw/zinc/02/78/18/554027818.db2.gz LNQPKZNTJDGZCR-OIQJVACTSA-N 0 0 456.564 5.636 50 5 JKBARN CCOc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000002084783 554030573 /nfs/dbraw/zinc/03/05/73/554030573.db2.gz CQODKVOMFANZFG-HMAPJEAMSA-N 0 0 458.470 5.225 50 5 JKBARN CCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)ccc1OCc1cccc(Cl)c1 ZINC000002084811 554030860 /nfs/dbraw/zinc/03/08/60/554030860.db2.gz QOAYOACIPOOIIU-MTJSOVHGSA-N 0 0 478.888 5.570 50 5 JKBARN O=C(Nc1cc(Cl)ccc1Cl)c1sc(Nc2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000002087811 554032853 /nfs/dbraw/zinc/03/28/53/554032853.db2.gz GRQTWPHNNKOQLK-UHFFFAOYSA-N 0 0 485.352 7.021 50 5 JKBARN COC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)sc(C)c1-c1ccc(F)cc1 ZINC000002102575 554043254 /nfs/dbraw/zinc/04/32/54/554043254.db2.gz IVEOJELVGUKAGP-UHFFFAOYSA-N 0 0 473.438 5.026 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)sc(C)c1-c1ccc(F)cc1 ZINC000002102975 554043566 /nfs/dbraw/zinc/04/35/66/554043566.db2.gz PMWHOUAHVIFYHB-UHFFFAOYSA-N 0 0 487.465 5.416 50 5 JKBARN Cc1ccc(-c2nn3c(=O)c4c5c(sc4nc3c3ccccc32)C[C@@H](C(C)(C)C)CC5)cc1 ZINC000002106648 554046661 /nfs/dbraw/zinc/04/66/61/554046661.db2.gz VCTJHCHXSKNGST-SFHVURJKSA-N 0 0 453.611 6.584 50 5 JKBARN Cc1c(OCc2ccc([N+](=O)[O-])cc2)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12 ZINC000002116636 554053707 /nfs/dbraw/zinc/05/37/07/554053707.db2.gz MEWYNEXILYJUBC-UHFFFAOYSA-N 0 0 455.422 5.362 50 5 biogenic JKBARN O=C(Nc1ccc2ccccc2c1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Cl ZINC000002117349 554053997 /nfs/dbraw/zinc/05/39/97/554053997.db2.gz JRCAYJVPYCHFFL-IWIPYMOSSA-N 0 0 471.900 5.811 50 5 JKBARN O=C(CSCc1ccc(Cl)cc1Cl)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002141992 554064486 /nfs/dbraw/zinc/06/44/86/554064486.db2.gz XKAJKXJSVZBLOI-UHFFFAOYSA-N 0 0 462.354 6.597 50 5 JKBARN C[C@@H]1CN(c2ccc(Oc3nc4c(cc(Cl)cc4Cl)s3)c([N+](=O)[O-])c2)C[C@@H](C)O1 ZINC000002157272 554073170 /nfs/dbraw/zinc/07/31/70/554073170.db2.gz XALLJHVUHMNBDD-GHMZBOCLSA-N 0 0 454.335 5.917 50 5 JKBARN CC[C@H]1CCc2c(sc3nc(SCc4ccc([N+](=O)[O-])cc4)n(-c4ccccc4)c(=O)c23)C1 ZINC000002186682 554083566 /nfs/dbraw/zinc/08/35/66/554083566.db2.gz MUJQZOPBLRSIJT-INIZCTEOSA-N 0 0 477.611 6.163 50 5 JKBARN Cc1ccc(-c2c(=O)c(C)nn(-c3ccc(C)c(C)c3)c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002203869 554092200 /nfs/dbraw/zinc/09/22/00/554092200.db2.gz ROPGTYZQRDLHQA-UHFFFAOYSA-N 0 0 468.513 5.294 50 5 JKBARN CCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCC(C)C)c3=O)cc1 ZINC000002211631 554095383 /nfs/dbraw/zinc/09/53/83/554095383.db2.gz HKURHACAIVYLKH-UHFFFAOYSA-N 0 0 483.572 5.205 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(C)c(C)c2)c(=O)n1C1CCCCC1 ZINC000002211142 554095420 /nfs/dbraw/zinc/09/54/20/554095420.db2.gz XROYINWVWUIYRC-UHFFFAOYSA-N 0 0 451.574 5.968 50 5 JKBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@H]2CCCO2)c3=O)cc1 ZINC000002212880 554096376 /nfs/dbraw/zinc/09/63/76/554096376.db2.gz KZRGVGTXOSBQJD-OAQYLSRUSA-N 0 0 467.573 5.114 50 5 JKBARN Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)no1 ZINC000002215299 554097561 /nfs/dbraw/zinc/09/75/61/554097561.db2.gz AMEQNFVBSQJXDT-DEOSSOPVSA-N 0 0 450.494 6.116 50 5 JKBARN Cc1cc2sc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1 ZINC000002218195 554099237 /nfs/dbraw/zinc/09/92/37/554099237.db2.gz GQLPTZCWKBGLGI-JOCHJYFZSA-N 0 0 483.505 5.678 50 5 JKBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c([N+](=O)[O-])c2)c1=O ZINC000002224205 554102458 /nfs/dbraw/zinc/10/24/58/554102458.db2.gz OGPRVHMMPMRJLJ-UHFFFAOYSA-N 0 0 476.924 5.426 50 5 JKBARN CCOc1ccc(-n2c3ncn(-c4cc(C)ccc4C)c(=O)c3c3nc4ccccc4nc32)cc1 ZINC000002229353 554104613 /nfs/dbraw/zinc/10/46/13/554104613.db2.gz IXLWLTKMHMLCJP-UHFFFAOYSA-N 0 0 461.525 5.288 50 5 JKBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2ccccc2Cl)cc1 ZINC000002236417 554107966 /nfs/dbraw/zinc/10/79/66/554107966.db2.gz SDAVFQDAVPFOTF-UHFFFAOYSA-N 0 0 458.901 5.075 50 5 JKBARN Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000002241336 554110040 /nfs/dbraw/zinc/11/00/40/554110040.db2.gz YGGZQMWPTTUPSZ-NRFANRHFSA-N 0 0 477.303 6.299 50 5 JKBARN Cc1ccc(Cn2c3nc4ccccc4nc3c3c2ncn(Cc2ccc(Cl)cc2)c3=O)cc1 ZINC000002245420 554111076 /nfs/dbraw/zinc/11/10/76/554111076.db2.gz YOGMGNHVEGZCOE-UHFFFAOYSA-N 0 0 465.944 5.353 50 5 JKBARN O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-] ZINC000002246004 554111348 /nfs/dbraw/zinc/11/13/48/554111348.db2.gz HTADYUXXGATWQQ-UHFFFAOYSA-N 0 0 452.841 6.671 50 5 JKBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3Cc3ccccc3Cl)c2=O)cc1 ZINC000002246459 554111642 /nfs/dbraw/zinc/11/16/42/554111642.db2.gz PPHITQYEJHETCL-UHFFFAOYSA-N 0 0 479.971 5.661 50 5 JKBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3-c3ccc(C)c(Cl)c3)c2=O)cc1 ZINC000002247050 554111850 /nfs/dbraw/zinc/11/18/50/554111850.db2.gz GMAXHENIDAVJBC-UHFFFAOYSA-N 0 0 465.944 5.602 50 5 JKBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3-c3cc(Cl)ccc3C)c2=O)cc1 ZINC000002247290 554112146 /nfs/dbraw/zinc/11/21/46/554112146.db2.gz OTRQIBGHLLTKAR-UHFFFAOYSA-N 0 0 465.944 5.602 50 5 JKBARN CCn1c2ccccc2c2cc(-n3c(-c4ccc([N+](=O)[O-])cc4)nc4nc5ccccc5nc43)ccc21 ZINC000002247247 554112237 /nfs/dbraw/zinc/11/22/37/554112237.db2.gz RCRLUTUIZLHXJK-UHFFFAOYSA-N 0 0 484.519 6.672 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c(=O)n1C1CCCC1 ZINC000002247662 554112408 /nfs/dbraw/zinc/11/24/08/554112408.db2.gz BMZMTGCDWUACEG-UHFFFAOYSA-N 0 0 474.362 5.470 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1[N+](=O)[O-] ZINC000002248047 554113051 /nfs/dbraw/zinc/11/30/51/554113051.db2.gz IDTKTLCAHJCFAA-UHFFFAOYSA-N 0 0 496.932 5.582 50 5 JKBARN Cc1ccc(Cl)cc1-n1c2nc3ccccc3nc2c2c1ncn(Cc1ccccc1Cl)c2=O ZINC000002248180 554113064 /nfs/dbraw/zinc/11/30/64/554113064.db2.gz DUJODMXUJGBTQL-UHFFFAOYSA-N 0 0 486.362 5.947 50 5 JKBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2Cl)c3=O)cc1Cl ZINC000002249733 554114158 /nfs/dbraw/zinc/11/41/58/554114158.db2.gz DWXZCIIXJYHNCA-UHFFFAOYSA-N 0 0 486.362 5.947 50 5 JKBARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000002252192 554116053 /nfs/dbraw/zinc/11/60/53/554116053.db2.gz YFUWAWWRUUKVGA-MHZLTWQESA-N 0 0 497.555 5.545 50 5 aggregator JKBARN COc1cc(OC)cc(-n2c3ncn(Cc4ccccc4Cl)c(=O)c3c3nc4ccccc4nc32)c1 ZINC000002252852 554116393 /nfs/dbraw/zinc/11/63/93/554116393.db2.gz MASAYFQGIQPTPT-UHFFFAOYSA-N 0 0 497.942 5.003 50 5 JKBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C2CCCC2)c3=O)cc1 ZINC000002253267 554116623 /nfs/dbraw/zinc/11/66/23/554116623.db2.gz HTNGBJMATCIAIL-UHFFFAOYSA-N 0 0 451.574 6.050 50 5 JKBARN CCCCCCn1c2nc3ccccc3nc2c2c1nc(C)n(Cc1ccc(Cl)cc1)c2=O ZINC000002253719 554117168 /nfs/dbraw/zinc/11/71/68/554117168.db2.gz GEFOFGFNKRKJBM-UHFFFAOYSA-N 0 0 459.981 5.885 50 5 JKBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2Cl)c3=O)cc1 ZINC000002254031 554117411 /nfs/dbraw/zinc/11/74/11/554117411.db2.gz MAPMUDIWNFLABO-UHFFFAOYSA-N 0 0 481.943 5.302 50 5 JKBARN Cc1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2Cl)c3=O)c1 ZINC000002254284 554117429 /nfs/dbraw/zinc/11/74/29/554117429.db2.gz VYKMCEWRNJXTCO-UHFFFAOYSA-N 0 0 465.944 5.602 50 5 JKBARN CCc1cccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2Cl)c3=O)c1 ZINC000002254427 554117693 /nfs/dbraw/zinc/11/76/93/554117693.db2.gz WSEIDAHUAHHDRP-UHFFFAOYSA-N 0 0 465.944 5.548 50 5 JKBARN O=C(Nc1ccc(Cl)cc1Cl)N[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000002272085 554127545 /nfs/dbraw/zinc/12/75/45/554127545.db2.gz FAYLIQXDEIYZNL-OAHLLOKOSA-N 0 0 499.565 6.035 50 5 JKBARN O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1nc(-c2ccc(Sc3ccccc3)cc2)cs1 ZINC000002272072 554127592 /nfs/dbraw/zinc/12/75/92/554127592.db2.gz KTHZSOMEAANSQF-UHFFFAOYSA-N 0 0 458.520 6.643 50 5 JKBARN CCOc1cc2nc3c4cc(Br)ccc4n(CCC(C)C)c3nc2cc1OCC ZINC000002276914 554129148 /nfs/dbraw/zinc/12/91/48/554129148.db2.gz NYFVNGKSDUBNQQ-UHFFFAOYSA-N 0 0 456.384 6.344 50 5 JKBARN CCOC(=O)c1c(C)nc2c1cc(O)c1c2c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1 ZINC000002287149 554133402 /nfs/dbraw/zinc/13/34/02/554133402.db2.gz KPFDRAGDLADEBE-UHFFFAOYSA-N 0 0 456.458 5.273 50 5 JKBARN CCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002303079 554140464 /nfs/dbraw/zinc/14/04/64/554140464.db2.gz QHOURJWAOZPULL-UHFFFAOYSA-N 0 0 462.351 5.236 50 5 JKBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C2CCCCC2)c3=O)cc1 ZINC000002303568 554140791 /nfs/dbraw/zinc/14/07/91/554140791.db2.gz SEFYGWMBVONWGS-UHFFFAOYSA-N 0 0 453.546 5.496 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccccc2)c(=O)n1CCc1ccccc1 ZINC000002312976 554144002 /nfs/dbraw/zinc/14/40/02/554144002.db2.gz VHTALRFZLDHUNC-UHFFFAOYSA-N 0 0 459.553 5.148 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cccc(OC)c2)c(=O)n1[C@@H](C)c1ccccc1 ZINC000002314454 554145015 /nfs/dbraw/zinc/14/50/15/554145015.db2.gz QZCGAFDJFDOTSA-SFHVURJKSA-N 0 0 475.552 5.464 50 5 JKBARN COc1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@@H](C)c2ccccc2)c3=O)c1 ZINC000002315585 554145474 /nfs/dbraw/zinc/14/54/74/554145474.db2.gz CVZWKRVXINVOOH-KRWDZBQOSA-N 0 0 461.525 5.210 50 5 JKBARN CCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@H](C)c2ccccc2)c3=O)cc1 ZINC000002315289 554145481 /nfs/dbraw/zinc/14/54/81/554145481.db2.gz KJQQKYAMIPEKOV-GOSISDBHSA-N 0 0 459.553 5.764 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3cc(Cl)cc(Cl)c3)c2ncn1C1CCCCC1 ZINC000002318904 554146618 /nfs/dbraw/zinc/14/66/18/554146618.db2.gz DATQQWNNCCXLMD-UHFFFAOYSA-N 0 0 464.356 6.096 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)c(Cl)c3)c2ncn1C1CCCCC1 ZINC000002323690 554148515 /nfs/dbraw/zinc/14/85/15/554148515.db2.gz IUAPVGMARUNBLK-UHFFFAOYSA-N 0 0 464.356 6.096 50 5 JKBARN Cc1ccccc1-n1c2nc3ccccc3nc2c2c1nc(C)n(Cc1ccc(Cl)cc1)c2=O ZINC000002326899 554149730 /nfs/dbraw/zinc/14/97/30/554149730.db2.gz PSRMLNNQFNUCGP-UHFFFAOYSA-N 0 0 465.944 5.602 50 5 JKBARN C[C@@H](c1ccccc1)n1c(-c2ccc(C(C)(C)C)cc2)nc2c(c(=O)c3ccccc3n2C)c1=O ZINC000002330278 554151111 /nfs/dbraw/zinc/15/11/11/554151111.db2.gz YCULRRMPKGELCR-IBGZPJMESA-N 0 0 463.581 5.822 50 5 JKBARN COc1ccc(Cn2c(=O)c3c(=O)c4cc(Br)ccc4oc3nc2-c2cccs2)cc1 ZINC000002339499 554155655 /nfs/dbraw/zinc/15/56/55/554155655.db2.gz SHXPORYWOXQFNJ-UHFFFAOYSA-N 0 0 495.354 5.051 50 5 JKBARN C[C@@H](c1ccccc1)n1cnc2c(c3nc4ccccc4nc3n2-c2cc(Cl)cc(Cl)c2)c1=O ZINC000002348295 554159944 /nfs/dbraw/zinc/15/99/44/554159944.db2.gz WRZYCZIRNPWLHA-HNNXBMFYSA-N 0 0 486.362 6.200 50 5 JKBARN CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000002349812 554160776 /nfs/dbraw/zinc/16/07/76/554160776.db2.gz NNSROCFMUZBMAR-JOCHJYFZSA-N 0 0 483.505 5.623 50 5 JKBARN CCOc1ccc(-n2cc(OC(=O)CC(C)C)c3c4nc5ccccc5n4c(CC(C)C)nc32)cc1 ZINC000002350300 554161071 /nfs/dbraw/zinc/16/10/71/554161071.db2.gz ASOCQHDHMXUGTF-UHFFFAOYSA-N 0 0 484.600 6.375 50 5 JKBARN CCCC[C@H](CC)Cn1cc(OC(=O)CC(C)C)c2c3nc4ccccc4n3c(CC(C)C)nc21 ZINC000002352827 554162435 /nfs/dbraw/zinc/16/24/35/554162435.db2.gz CZFVZDWEBHETND-NRFANRHFSA-N 0 0 476.665 7.204 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)c([N+](=O)[O-])c3)c2ncn1C1CCCCC1 ZINC000002360707 554165643 /nfs/dbraw/zinc/16/56/43/554165643.db2.gz BNCNTRWBSMXXQM-UHFFFAOYSA-N 0 0 474.908 5.350 50 5 JKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=O)C1=N2 ZINC000002362999 554166523 /nfs/dbraw/zinc/16/65/23/554166523.db2.gz UNPMOTMVOIBGCM-JOCHJYFZSA-N 0 0 450.458 5.330 50 5 JKBARN C[C@H](c1ccccc1)n1cnc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c1=O ZINC000002366692 554168021 /nfs/dbraw/zinc/16/80/21/554168021.db2.gz WSACYKVPQBSYMO-QGZVFWFLSA-N 0 0 465.944 5.605 50 5 JKBARN Cc1cc(C)cc(-n2cnc3c(c4nc5ccccc5nc4n3-c3cccc(Cl)c3)c2=O)c1 ZINC000002373443 554171883 /nfs/dbraw/zinc/17/18/83/554171883.db2.gz IWCGUYLMPJAWMN-UHFFFAOYSA-N 0 0 451.917 5.543 50 5 JKBARN O=C(CCCCCNC(=O)OCc1ccccc1)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000002374678 554172736 /nfs/dbraw/zinc/17/27/36/554172736.db2.gz ZYTSHHVRKMVCST-UHFFFAOYSA-N 0 0 459.498 5.338 50 5 JKBARN CCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(CC)n(Cc2ccccc2)c3=O)cc1 ZINC000002388781 554178729 /nfs/dbraw/zinc/17/87/29/554178729.db2.gz RXYITFFJOGTGBX-UHFFFAOYSA-N 0 0 459.553 5.457 50 5 JKBARN CC(C)C(=O)Oc1cn(-c2ccc(C(C)C)cc2)c2nc(C(C)C)n3c4ccccc4nc3c12 ZINC000002395416 554182220 /nfs/dbraw/zinc/18/22/20/554182220.db2.gz OENQBPCXQMKUAF-UHFFFAOYSA-N 0 0 454.574 6.635 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OCCC)cc2)c1=O ZINC000002400825 554185777 /nfs/dbraw/zinc/18/57/77/554185777.db2.gz BJMTZZLWCYLDPC-UHFFFAOYSA-N 0 0 497.599 5.739 50 5 JKBARN CCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(F)cc2)c3=O)cc1 ZINC000002400805 554185853 /nfs/dbraw/zinc/18/58/53/554185853.db2.gz UXCCYEMFFWAHFH-UHFFFAOYSA-N 0 0 463.516 5.342 50 5 JKBARN CC(C)CCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000002400834 554185872 /nfs/dbraw/zinc/18/58/72/554185872.db2.gz IFDJZCDONBRXKB-UHFFFAOYSA-N 0 0 452.345 5.637 50 5 JKBARN CC(C)CCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(C(F)(F)F)c2)c1=O ZINC000002405304 554188004 /nfs/dbraw/zinc/18/80/04/554188004.db2.gz ZNHRIJNJCZEILI-UHFFFAOYSA-N 0 0 485.897 6.002 50 5 JKBARN Cc1cccc(-n2cnc3c(c4nc5ccccc5nc4n3-c3ccc(Cl)c(Cl)c3)c2=O)c1 ZINC000002407077 554189392 /nfs/dbraw/zinc/18/93/92/554189392.db2.gz YDSGLNBRMWCKQF-UHFFFAOYSA-N 0 0 472.335 5.888 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(Br)c2)c(=O)n1CCC(C)C ZINC000002411039 554192046 /nfs/dbraw/zinc/19/20/46/554192046.db2.gz HSEDLDNJBHKJIU-UHFFFAOYSA-N 0 0 476.378 5.401 50 5 JKBARN CC[C@@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)c2ccccc2n3CC)c1=O ZINC000002420859 554198159 /nfs/dbraw/zinc/19/81/59/554198159.db2.gz KZADZUCZMADFGA-GOSISDBHSA-N 0 0 486.579 6.382 50 5 JKBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc([C@H](C)CC)cc2)c1=O ZINC000002421193 554198513 /nfs/dbraw/zinc/19/85/13/554198513.db2.gz MSADJUNLPIKAOP-GOSISDBHSA-N 0 0 455.562 5.224 50 5 JKBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002433341 554206212 /nfs/dbraw/zinc/20/62/12/554206212.db2.gz SLNDHNJHTXCYEL-ZDUSSCGKSA-N 0 0 462.351 5.326 50 5 JKBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(CCCOCC)c3=O)cc1 ZINC000002436918 554208163 /nfs/dbraw/zinc/20/81/63/554208163.db2.gz HMNXEOZENLBTNZ-UHFFFAOYSA-N 0 0 455.562 5.053 50 5 JKBARN Cc1ccc(-n2nc(C)c(=O)c(-c3ccc(Cl)cc3)c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002438966 554208682 /nfs/dbraw/zinc/20/86/82/554208682.db2.gz HRBMWWBDAFHWBY-UHFFFAOYSA-N 0 0 474.904 5.330 50 5 JKBARN Cc1ccc(Cl)cc1-n1c2nc3ccccc3nc2c2c1ncn(Cc1ccc(Cl)cc1)c2=O ZINC000002441789 554210016 /nfs/dbraw/zinc/21/00/16/554210016.db2.gz RBVMISXSGPEJQC-UHFFFAOYSA-N 0 0 486.362 5.947 50 5 JKBARN COc1ccc(CSc2nnc3n4nc(C)nc4c4c(sc5c4[C@H](C)CCC5)n23)cc1 ZINC000002442142 554210346 /nfs/dbraw/zinc/21/03/46/554210346.db2.gz SMDKYCDTBLANBE-GFCCVEGCSA-N 0 0 450.593 5.036 50 5 JKBARN CC(C)Cn1cc(OC(=O)c2ccccc2)c2c3nc4ccccc4n3c(-c3ccccc3)nc21 ZINC000002444918 554212213 /nfs/dbraw/zinc/21/22/13/554212213.db2.gz ABVOGRLIGKRIBH-UHFFFAOYSA-N 0 0 460.537 6.379 50 5 JKBARN Cc1ccc(-n2nc(-c3ccccc3)c3c2NC(=O)CS[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002451403 554218489 /nfs/dbraw/zinc/21/84/89/554218489.db2.gz MGZANWVJIRXDOS-XMMPIXPASA-N 0 0 456.527 5.531 50 5 JKBARN COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cccc23)cc1[N+](=O)[O-] ZINC000002577075 554237307 /nfs/dbraw/zinc/23/73/07/554237307.db2.gz CDUSPGRAOZSDMU-UHFFFAOYSA-N 0 0 490.899 5.820 50 5 JKBARN O=C(/C=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)NCCc1c[nH]c2ccccc12 ZINC000002581769 554237624 /nfs/dbraw/zinc/23/76/24/554237624.db2.gz CALGIUMZIRCWKZ-WUXMJOGZSA-N 0 0 477.973 6.253 50 5 JKBARN Cc1c2cc3c(C)c(-c4ccc(Cl)cc4)c(=O)oc3cc2oc(=O)c1-c1ccc(Cl)cc1 ZINC000002583396 554237898 /nfs/dbraw/zinc/23/78/98/554237898.db2.gz ZPTSYUSDPZJZKP-UHFFFAOYSA-N 0 0 463.316 7.157 50 5 JKBARN O=[N+]([O-])c1cc(Cl)ccc1SCc1cc(Br)cc2c1O[C@@H](c1ccccc1)OC2 ZINC000002617518 554242191 /nfs/dbraw/zinc/24/21/91/554242191.db2.gz RGVORSBPJDEXLF-NRFANRHFSA-N 0 0 492.778 6.911 50 5 JKBARN Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2ccccc2c1=O ZINC000002618342 554242798 /nfs/dbraw/zinc/24/27/98/554242798.db2.gz WKQBYHKFXPHCSW-HNNXBMFYSA-N 0 0 494.960 5.375 50 5 JKBARN C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002621314 554246069 /nfs/dbraw/zinc/24/60/69/554246069.db2.gz SXSKLUQFHGPQPD-CQSZACIVSA-N 0 0 483.937 5.267 50 5 JKBARN Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccncc1 ZINC000002662237 554275586 /nfs/dbraw/zinc/27/55/86/554275586.db2.gz CMLPZIBFOVRCHC-OAHLLOKOSA-N 0 0 494.964 5.319 50 5 JKBARN O=C(N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000002678491 554280914 /nfs/dbraw/zinc/28/09/14/554280914.db2.gz WBKHXAIBKOCZCA-AWEZNQCLSA-N 0 0 491.080 5.805 50 5 JKBARN O=c1c2c(-c3ccc(Cl)cc3)csc2nc2c3ccccc3c(NCc3ccccc3)nn12 ZINC000002679336 554281153 /nfs/dbraw/zinc/28/11/53/554281153.db2.gz HVOMEMMVONVPBZ-UHFFFAOYSA-N 0 0 468.969 6.390 50 5 JKBARN Cc1nn(-c2ccccc2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1Sc1ccccc1[N+](=O)[O-] ZINC000002713931 554299676 /nfs/dbraw/zinc/29/96/76/554299676.db2.gz RHOZVEYHPIFSIQ-UHFFFAOYSA-N 0 0 476.470 5.368 50 5 JKBARN Cc1nn(C(C)(C)C)c(OC(=O)[C@H](C)Oc2ccccc2)c1Sc1ccccc1[N+](=O)[O-] ZINC000002718578 554304029 /nfs/dbraw/zinc/30/40/29/554304029.db2.gz DZYKFUHFTLVDED-INIZCTEOSA-N 0 0 455.536 5.379 50 5 JKBARN COc1ccc(C(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2C(C)(C)C)c(OC)c1 ZINC000002718609 554304248 /nfs/dbraw/zinc/30/42/48/554304248.db2.gz POEIKAJWXFSUPG-UHFFFAOYSA-N 0 0 471.535 5.242 50 5 JKBARN Cc1ccc(C)c(NC(=O)CSc2nc3c4ccccc4[nH]c3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000002720966 554306892 /nfs/dbraw/zinc/30/68/92/554306892.db2.gz XFVFLTNXBWCWQM-UHFFFAOYSA-N 0 0 499.552 5.123 50 5 JKBARN Cc1cccc(N2C(=O)c3cc(Br)ccc3N[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000002746762 554324685 /nfs/dbraw/zinc/32/46/85/554324685.db2.gz COESUJHIERENIJ-HXUWFJFHSA-N 0 0 472.726 6.090 50 5 JKBARN CCCCC[C@H](C)NC(=O)c1ccc(Oc2cc(Oc3cccc(Cl)c3)cc([N+](=O)[O-])c2)cc1 ZINC000002756669 554328430 /nfs/dbraw/zinc/32/84/30/554328430.db2.gz MQPVTPZDQXLYOB-SFHVURJKSA-N 0 0 482.964 7.531 50 5 JKBARN O=C1c2cccc3c(Oc4ccccc4[N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(Br)cc1 ZINC000002756239 554328539 /nfs/dbraw/zinc/32/85/39/554328539.db2.gz DSWWRCVQCVVWJI-UHFFFAOYSA-N 0 0 489.281 6.103 50 5 JKBARN COC(=O)c1c(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])scc1-c1ccc(Cl)cc1 ZINC000002767935 554334427 /nfs/dbraw/zinc/33/44/27/554334427.db2.gz IVOFLBMXWCVMAA-UHFFFAOYSA-N 0 0 451.287 5.669 50 5 JKBARN O=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000002784743 554343435 /nfs/dbraw/zinc/34/34/35/554343435.db2.gz MYYQCHKQORMQQJ-UHFFFAOYSA-N 0 0 499.577 6.059 50 5 JKBARN Cc1cccc(C2=N/C(=C/c3cc([N+](=O)[O-])ccc3OCCCOc3ccccc3)C(=O)O2)c1 ZINC000002823342 554365183 /nfs/dbraw/zinc/36/51/83/554365183.db2.gz JCLRXNCHWIWWIH-HAVVHWLPSA-N 0 0 458.470 5.096 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3F)nc2O1 ZINC000002823068 554365201 /nfs/dbraw/zinc/36/52/01/554365201.db2.gz NMMPXCRGBHHKEF-JOCHJYFZSA-N 0 0 491.504 5.390 50 5 JKBARN CCCCSc1nnc2c(n1)O[C@H](c1cc([N+](=O)[O-])ccc1OCCC)Nc1ccccc1-2 ZINC000002823757 554365480 /nfs/dbraw/zinc/36/54/80/554365480.db2.gz BOVFYLJDDLXZQT-OAQYLSRUSA-N 0 0 467.551 5.631 50 5 JKBARN CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3)nc2c1 ZINC000002829133 554367335 /nfs/dbraw/zinc/36/73/35/554367335.db2.gz YRFAMQSCTBRFOH-OAHLLOKOSA-N 0 0 474.542 6.043 50 5 JKBARN O=c1oc2ccc3ccccc3c2cc1-c1csc(-c2cc3c(ccc4ccccc43)oc2=O)n1 ZINC000002832254 554368460 /nfs/dbraw/zinc/36/84/60/554368460.db2.gz IWPINSZPROWYBU-UHFFFAOYSA-N 0 0 473.509 6.996 50 5 JKBARN O=C(OCc1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1)c1cc2ccccc2oc1=O ZINC000002838933 554371682 /nfs/dbraw/zinc/37/16/82/554371682.db2.gz QJQUNMLXCKTKLE-UHFFFAOYSA-N 0 0 451.818 5.504 50 5 JKBARN CCOc1cc(CNc2ccc(Br)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000002846166 554376041 /nfs/dbraw/zinc/37/60/41/554376041.db2.gz MZTCAWFEBIDQER-UHFFFAOYSA-N 0 0 457.324 5.947 50 5 JKBARN O=C(c1ccco1)N(Cc1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)Cc1ccccc1 ZINC000002846322 554376057 /nfs/dbraw/zinc/37/60/57/554376057.db2.gz PPOBXAMWXDDKDQ-UHFFFAOYSA-N 0 0 478.508 5.883 50 5 JKBARN CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000002846964 554376319 /nfs/dbraw/zinc/37/63/19/554376319.db2.gz KIPSTOZOZVEFDZ-UHFFFAOYSA-N 0 0 477.542 5.416 50 5 JKBARN CC(=O)c1ccc(COC(=O)c2cccc(-n3c(=O)c4ccccc4c4ccccc4c3=O)c2)cc1 ZINC000002862649 554389535 /nfs/dbraw/zinc/38/95/35/554389535.db2.gz JZFGLPQJMRNGDR-UHFFFAOYSA-N 0 0 475.500 5.064 50 5 JKBARN Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cccc1[N+](=O)[O-] ZINC000002863904 554390197 /nfs/dbraw/zinc/39/01/97/554390197.db2.gz HARWTDWENSGXNH-UHFFFAOYSA-N 0 0 490.585 5.580 50 5 JKBARN Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)c3)nc2c1 ZINC000002864078 554390455 /nfs/dbraw/zinc/39/04/55/554390455.db2.gz YBVSAVFCMMXLFV-UHFFFAOYSA-N 0 0 480.933 5.800 50 5 JKBARN Cc1c(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc32)cccc1[N+](=O)[O-] ZINC000002867477 554392934 /nfs/dbraw/zinc/39/29/34/554392934.db2.gz FPIXNCFGHPIFCF-UHFFFAOYSA-N 0 0 463.291 5.528 50 5 JKBARN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2cc(Cl)ccc2Cl)cc1 ZINC000002877139 554399360 /nfs/dbraw/zinc/39/93/60/554399360.db2.gz JCFOHGBYSVWTKP-UHFFFAOYSA-N 0 0 494.356 5.044 50 5 JKBARN CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002879739 554401489 /nfs/dbraw/zinc/40/14/89/554401489.db2.gz ZNJDKNYDXCZPER-UHFFFAOYSA-N 0 0 495.388 5.500 50 5 JKBARN COc1cc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1NC(=O)c1cccs1 ZINC000002880016 554401589 /nfs/dbraw/zinc/40/15/89/554401589.db2.gz DBWNCNLFMKZROP-UHFFFAOYSA-N 0 0 463.471 5.430 50 5 JKBARN O=[N+]([O-])C1=Cc2cc(Br)cc(Br)c2O[C@H]1c1c(Cl)cccc1Cl ZINC000002892999 554409399 /nfs/dbraw/zinc/40/93/99/554409399.db2.gz AXDNXPQTJHAYKD-OAHLLOKOSA-N 0 0 479.939 6.270 50 5 JKBARN O=C(Nc1ccc(Cl)cc1)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000002904663 554410309 /nfs/dbraw/zinc/41/03/09/554410309.db2.gz ZVUMALSDGGQSDM-UHFFFAOYSA-N 0 0 455.923 5.693 50 5 JKBARN CCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3Cl)o1)Nc1ccccc1-2 ZINC000002977103 554416109 /nfs/dbraw/zinc/41/61/09/554416109.db2.gz QASFQRZBYYBZKT-OAQYLSRUSA-N 0 0 495.948 6.365 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)cc1[N+](=O)[O-] ZINC000002978457 554416290 /nfs/dbraw/zinc/41/62/90/554416290.db2.gz VNJJPQLXOJIWBQ-UHFFFAOYSA-N 0 0 496.932 5.116 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1[N+](=O)[O-] ZINC000002979074 554416552 /nfs/dbraw/zinc/41/65/52/554416552.db2.gz HJBGQYTYDLCIQK-UHFFFAOYSA-N 0 0 498.520 5.692 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)Nc1cccc(C)c1)CC2 ZINC000002980315 554417419 /nfs/dbraw/zinc/41/74/19/554417419.db2.gz KLONZIIKKNBOLR-HSZRJFAPSA-N 0 0 477.517 5.131 50 5 JKBARN Cc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1[N+](=O)[O-] ZINC000002983945 554418854 /nfs/dbraw/zinc/41/88/54/554418854.db2.gz MXPNFZPNBYNRPC-UHFFFAOYSA-N 0 0 464.528 5.012 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)cc1[N+](=O)[O-] ZINC000002991292 554420620 /nfs/dbraw/zinc/42/06/20/554420620.db2.gz LUHWHGAJIOJTNL-UHFFFAOYSA-N 0 0 476.514 5.237 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)Nc1ccc(Cl)cc1)CC2 ZINC000003006335 554422778 /nfs/dbraw/zinc/42/27/78/554422778.db2.gz JJNZRAMFTQMXGG-JOCHJYFZSA-N 0 0 497.935 5.476 50 5 JKBARN O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000003144400 554427266 /nfs/dbraw/zinc/42/72/66/554427266.db2.gz DBHFIZZDBMTQDN-UHFFFAOYSA-N 0 0 496.479 5.598 50 5 JKBARN O=C(Oc1c2ccccc2oc(=O)c1Sc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000003194479 554429675 /nfs/dbraw/zinc/42/96/75/554429675.db2.gz RTCRIYTVLQDJGD-UHFFFAOYSA-N 0 0 453.859 5.725 50 5 JKBARN CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 ZINC000003199763 554429934 /nfs/dbraw/zinc/42/99/34/554429934.db2.gz JMOBJGRSSPDCTI-UHFFFAOYSA-N 0 0 472.570 6.115 50 5 JKBARN Cc1nn2c([nH]c(C)cc2=NSc2ccccc2[N+](=O)[O-])c1Sc1ccccc1[N+](=O)[O-] ZINC000003203819 554430780 /nfs/dbraw/zinc/43/07/80/554430780.db2.gz RMBMDSCIAVGKBW-UHFFFAOYSA-N 0 0 468.520 5.433 50 5 JKBARN O=C1N[C@@H](c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)Nc2sc3c(c21)CCCC3 ZINC000003207754 554431044 /nfs/dbraw/zinc/43/10/44/554431044.db2.gz DIFMQGUFOZPMCX-HXUWFJFHSA-N 0 0 466.475 5.090 50 5 JKBARN O=C1N[C@H](c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)Nc2sc3c(c21)CCCC3 ZINC000003207756 554431112 /nfs/dbraw/zinc/43/11/12/554431112.db2.gz DIFMQGUFOZPMCX-FQEVSTJZSA-N 0 0 466.475 5.090 50 5 JKBARN O=C(O[C@H](CCc1nc2ccccc2s1)c1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1 ZINC000003241357 554435698 /nfs/dbraw/zinc/43/56/98/554435698.db2.gz XWFOXKHPGVVGJP-LJQANCHMSA-N 0 0 475.551 6.345 50 5 JKBARN CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003262453 554438875 /nfs/dbraw/zinc/43/88/75/554438875.db2.gz RWPDOMNTSTYQCC-UHFFFAOYSA-N 0 0 489.962 5.280 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)cc1 ZINC000003285642 554443201 /nfs/dbraw/zinc/44/32/01/554443201.db2.gz DDDBNWFDYWFONA-UHFFFAOYSA-N 0 0 461.934 6.270 50 5 JKBARN O=Cc1cc(Sc2nc3ccccc3s2)c(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 ZINC000003284939 554443238 /nfs/dbraw/zinc/44/32/38/554443238.db2.gz PUXWUBDGZYZOLM-UHFFFAOYSA-N 0 0 481.605 6.929 50 5 JKBARN C[C@@H](OC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)C(=O)N1CCCc2ccccc21 ZINC000003306224 554448354 /nfs/dbraw/zinc/44/83/54/554448354.db2.gz HRQYCLMZMYDBLN-QGZVFWFLSA-N 0 0 462.527 5.271 50 5 JKBARN CC(C)(C)c1ccc(Oc2ccc(/C=C3/N=C(c4cccc([N+](=O)[O-])c4)OC3=O)cc2[N+](=O)[O-])cc1 ZINC000003322393 554451212 /nfs/dbraw/zinc/45/12/12/554451212.db2.gz ZKHXQQTYSHXEOZ-FYJGNVAPSA-N 0 0 487.468 5.937 50 5 JKBARN CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Oc3ccc([N+](=O)[O-])cc3)c2c1C ZINC000003325327 554451609 /nfs/dbraw/zinc/45/16/09/554451609.db2.gz WAQOCTXLHDFFIK-UHFFFAOYSA-N 0 0 481.555 6.169 50 5 JKBARN Cc1ccccc1-n1c(=O)c2ccccc2nc1Sc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000003326521 554451956 /nfs/dbraw/zinc/45/19/56/554451956.db2.gz HEJGBTTXHIMSIN-UHFFFAOYSA-N 0 0 457.433 5.772 50 5 JKBARN O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)N[C@@H]1CCCc2ccccc21 ZINC000003355374 554457634 /nfs/dbraw/zinc/45/76/34/554457634.db2.gz FKCBXFABLMBPJW-OAQYLSRUSA-N 0 0 462.527 5.097 50 5 JKBARN Cc1cc(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccccc2)c(C)n1CC(F)(F)F ZINC000003364085 554458913 /nfs/dbraw/zinc/45/89/13/554458913.db2.gz BEODBVCODUIHKC-UHFFFAOYSA-N 0 0 488.491 5.889 50 5 JKBARN O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000003421575 554462939 /nfs/dbraw/zinc/46/29/39/554462939.db2.gz MDXGILUMQCXJDQ-UHFFFAOYSA-N 0 0 494.887 5.274 50 5 JKBARN O=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc(Oc2ccccc2)cc1 ZINC000003451264 554464903 /nfs/dbraw/zinc/46/49/03/554464903.db2.gz PFBMLDVPYLOQMR-UHFFFAOYSA-N 0 0 481.533 6.379 50 5 JKBARN O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000003450548 554464906 /nfs/dbraw/zinc/46/49/06/554464906.db2.gz PSXXKXGYHIKZIV-UHFFFAOYSA-N 0 0 492.871 6.096 50 5 JKBARN Cc1cc2nc(-c3ccc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3)oc2cc1C ZINC000004122610 554474736 /nfs/dbraw/zinc/47/47/36/554474736.db2.gz UJDHWZDZNGGDNU-UHFFFAOYSA-N 0 0 456.502 5.872 50 5 JKBARN C[C@@H](CC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)CC1)CC(C)(C)C ZINC000004209661 554476118 /nfs/dbraw/zinc/47/61/18/554476118.db2.gz MNJVNECHMCLDNF-IBGZPJMESA-N 0 0 481.597 5.350 50 5 JKBARN O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2-c2cccc(Br)c2)cc([N+](=O)[O-])c1 ZINC000006143789 554509120 /nfs/dbraw/zinc/50/91/20/554509120.db2.gz CWIMAESZFQOUNF-UHFFFAOYSA-N 0 0 491.261 5.215 50 5 JKBARN O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2-c2cc(Cl)cc(Cl)c2)cc([N+](=O)[O-])c1 ZINC000006143794 554509122 /nfs/dbraw/zinc/50/91/22/554509122.db2.gz GZLCFGAPEZHILF-UHFFFAOYSA-N 0 0 481.255 5.759 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nc3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)cc1 ZINC000006148310 554511834 /nfs/dbraw/zinc/51/18/34/554511834.db2.gz PQTSRXQXXIREAK-UHFFFAOYSA-N 0 0 459.465 6.336 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc([C@H](C)CC)cc2)c(=O)n1CCC(C)C ZINC000006150814 554512123 /nfs/dbraw/zinc/51/21/23/554512123.db2.gz QHUAQVFCUUIJSE-LJQANCHMSA-N 0 0 467.617 6.406 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)cc2)c(=O)n1Cc1ccccc1 ZINC000006150738 554512151 /nfs/dbraw/zinc/51/21/51/554512151.db2.gz KJFXPXDBYWEICO-UHFFFAOYSA-N 0 0 465.944 5.548 50 5 JKBARN CN(CCCN1c2ccccc2CCc2ccccc21)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000006287693 554527021 /nfs/dbraw/zinc/52/70/21/554527021.db2.gz AUZBRCBJBWHGHV-UHFFFAOYSA-N 0 0 470.598 6.482 50 5 JKBARN Cc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000006798524 554557950 /nfs/dbraw/zinc/55/79/50/554557950.db2.gz YWURKIFVYUEBPQ-CIAFOILYSA-N 0 0 470.312 5.620 50 5 JKBARN COc1ccc(C2=NN(C(=O)C34CC5CC(CC(C5)C3)C4)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000006924901 554562276 /nfs/dbraw/zinc/56/22/76/554562276.db2.gz XGRSCRROXLPISY-OQAHHZTMSA-N 0 0 459.546 5.498 50 5 JKBARN COc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000006924902 554562294 /nfs/dbraw/zinc/56/22/94/554562294.db2.gz ASMJJGWILQAWPE-QFIPXVFZSA-N 0 0 480.318 5.357 50 5 JKBARN COc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000006924938 554562484 /nfs/dbraw/zinc/56/24/84/554562484.db2.gz ASMJJGWILQAWPE-JOCHJYFZSA-N 0 0 480.318 5.357 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2[C@H]3C(c4ccc(Br)cc4)=Nc4ccc([N+](=O)[O-])cc4N23)cc1 ZINC000008398028 554572915 /nfs/dbraw/zinc/57/29/15/554572915.db2.gz ILALARCXWHALIM-LDJQHZOJSA-N 0 0 465.263 5.330 50 5 JKBARN O=C(N[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 ZINC000008398614 554573614 /nfs/dbraw/zinc/57/36/14/554573614.db2.gz XXKURPZSVYUCHH-AWEZNQCLSA-N 0 0 457.528 5.440 50 5 JKBARN O=[N+]([O-])c1cc(C(=C(Cl)Cl)c2cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1Cl ZINC000008424319 554579446 /nfs/dbraw/zinc/57/94/46/554579446.db2.gz HTABDCGJNWYFSI-UHFFFAOYSA-N 0 0 498.018 5.821 50 5 JKBARN O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCCCC1)C(c1ccccc1)c1ccccc1 ZINC000008424971 554579959 /nfs/dbraw/zinc/57/99/59/554579959.db2.gz UYBVHEQAMLWXRO-MHZLTWQESA-N 0 0 499.611 5.293 50 5 JKBARN O=C(c1ccccc1)N1C[C@H](COc2ccccc2)O[C@H](c2c3ccccc3cc3ccccc32)O1 ZINC000008426752 554582056 /nfs/dbraw/zinc/58/20/56/554582056.db2.gz HIMULLSYBMRHCC-NEEKEDPPSA-N 0 0 475.544 6.543 50 5 JKBARN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000008426758 554582064 /nfs/dbraw/zinc/58/20/64/554582064.db2.gz RBONWUDRQGSACW-JTHBVZDNSA-N 0 0 464.319 5.908 50 5 JKBARN Brc1ccc(/N=c2\oc3ccc4ccccc4c3cc2-c2nc3ccccc3[nH]2)cc1 ZINC000008427028 554582221 /nfs/dbraw/zinc/58/22/21/554582221.db2.gz JHTNDNQEAAJZCJ-SGEDCAFJSA-N 0 0 466.338 7.124 50 5 JKBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)/C(=C/c2ccc(Br)cc2)N=C1C1CCCCC1 ZINC000008437373 554588185 /nfs/dbraw/zinc/58/81/85/554588185.db2.gz NWMIONKLJCCEOT-MOSHPQCFSA-N 0 0 468.351 6.032 50 5 JKBARN Cc1ccc(C)c(-c2csc(N3N=C(c4cccc([N+](=O)[O-])c4)C[C@H]3c3ccc(F)cc3)n2)c1 ZINC000008442596 554592143 /nfs/dbraw/zinc/59/21/43/554592143.db2.gz UVTRLHWFIKBDMM-VWLOTQADSA-N 0 0 472.545 6.830 50 5 JKBARN CC(C)c1ccc(CNc2cc(N3CCN(C(=O)c4ccccc4F)CC3)ccc2[N+](=O)[O-])cc1 ZINC000008443048 554592682 /nfs/dbraw/zinc/59/26/82/554592682.db2.gz LPHYHYRGEFEOPT-UHFFFAOYSA-N 0 0 476.552 5.432 50 5 JKBARN O=C(CSc1nc2ccc(NC(=O)C3CCCCC3)cc2s1)Nc1ccc([N+](=O)[O-])cc1 ZINC000008443746 554593330 /nfs/dbraw/zinc/59/33/30/554593330.db2.gz VAHQRMJZCSJNIH-UHFFFAOYSA-N 0 0 470.576 5.454 50 5 JKBARN CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008449353 554596231 /nfs/dbraw/zinc/59/62/31/554596231.db2.gz WKFVJEUYHNQGMM-GERBCZOESA-N 0 0 467.518 5.252 50 5 JKBARN O=[N+]([O-])c1ccc(-c2cs/c(=N\c3cc(Cl)ccc3Cl)n2Cc2ccccc2)cc1 ZINC000008456173 554600241 /nfs/dbraw/zinc/60/02/41/554600241.db2.gz IQTDOXLJXHLJSE-LVWGJNHUSA-N 0 0 456.354 6.712 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc([N+](=O)[O-])ccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000008767708 554668199 /nfs/dbraw/zinc/66/81/99/554668199.db2.gz KOFZBBMMJRCZTQ-WNCULLNHSA-N 0 0 473.529 5.978 50 5 JKBARN Cc1ccccc1-n1c(=O)c2cc(Br)ccc2nc1/C=C/c1ccccc1[N+](=O)[O-] ZINC000008768979 554669577 /nfs/dbraw/zinc/66/95/77/554669577.db2.gz XKRWGWHMXONCBS-JLHYYAGUSA-N 0 0 462.303 5.535 50 5 JKBARN COC(=O)c1sccc1OCc1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 ZINC000008781542 554678643 /nfs/dbraw/zinc/67/86/43/554678643.db2.gz HIXALVGRQKWFHD-UHFFFAOYSA-N 0 0 458.542 5.783 50 5 JKBARN O=C(C[C@@]1(O)c2ccccc2N(Cc2ccc([N+](=O)[O-])cc2)C1=O)c1ccc(C2CCCCC2)cc1 ZINC000008783320 554680309 /nfs/dbraw/zinc/68/03/09/554680309.db2.gz NZYZIHXOSAEVDR-GDLZYMKVSA-N 0 0 484.552 5.650 50 5 JKBARN CCc1ccc([C@@H]2CN3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 ZINC000008789808 554682576 /nfs/dbraw/zinc/68/25/76/554682576.db2.gz WZWPSWFWXBLSCS-DWACAAAGSA-N 0 0 480.524 5.468 50 5 biogenic JKBARN CCOc1ccc(-c2cnc3c4c2c2ccccc2n4c(=O)c2c3ccc(OC)c2OC)cc1OC ZINC000008792147 554685403 /nfs/dbraw/zinc/68/54/03/554685403.db2.gz YXQMUXUMTJPUPO-UHFFFAOYSA-N 0 0 480.520 5.683 50 5 biogenic JKBARN CCCOc1ccc(-c2cnc3c4c2c2ccccc2n4c(=O)c2c3ccc(OC)c2OC)cc1OC ZINC000008792372 554685849 /nfs/dbraw/zinc/68/58/49/554685849.db2.gz VHEIZZZPYIVAMO-UHFFFAOYSA-N 0 0 494.547 6.074 50 5 biogenic JKBARN COc1ccc2c3nccc4c5cc(OCc6cccc(C)c6)ccc5n(c43)c(=O)c2c1OC ZINC000008792424 554686023 /nfs/dbraw/zinc/68/60/23/554686023.db2.gz PZNDOUBDSNRWRU-UHFFFAOYSA-N 0 0 450.494 5.497 50 5 biogenic JKBARN O=[N+]([O-])c1ccccc1-c1ccc([C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)o1 ZINC000008809616 554688699 /nfs/dbraw/zinc/68/86/99/554688699.db2.gz GGQIUFRXWFYJPR-LJAQVGFWSA-N 0 0 474.516 7.288 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nc(SCc3ccc([N+](=O)[O-])cc3)n(-c3ccccc3)n2)cc1 ZINC000008815723 554697174 /nfs/dbraw/zinc/69/71/74/554697174.db2.gz OSEWPXHTZQIZPO-UHFFFAOYSA-N 0 0 479.543 5.668 50 5 JKBARN COc1ccc(NC(=O)CSc2ncc(-c3ccccc3)n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000008816202 554697784 /nfs/dbraw/zinc/69/77/84/554697784.db2.gz LQPCQMLMYCOWBG-UHFFFAOYSA-N 0 0 460.515 5.187 50 5 JKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000008816631 554698473 /nfs/dbraw/zinc/69/84/73/554698473.db2.gz JLXQMCMACJFAOW-SFHVURJKSA-N 0 0 464.953 5.384 50 5 JKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4ccccc4)cs3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000008826613 554716492 /nfs/dbraw/zinc/71/64/92/554716492.db2.gz MEVPIADDPTXBMT-VWLOTQADSA-N 0 0 454.555 6.691 50 5 JKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(F)cc4)cs3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000008826615 554716502 /nfs/dbraw/zinc/71/65/02/554716502.db2.gz IDEBKBGRKNLPLN-VWLOTQADSA-N 0 0 472.545 6.830 50 5 JKBARN O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2)cc1 ZINC000008826739 554716510 /nfs/dbraw/zinc/71/65/10/554716510.db2.gz HYOWHWAKVREZTE-FQEVSTJZSA-N 0 0 450.520 6.275 50 5 JKBARN COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000008827160 554717085 /nfs/dbraw/zinc/71/70/85/554717085.db2.gz OROOKHIFKZKGLO-UHFFFAOYSA-N 0 0 450.834 5.486 50 5 JKBARN O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000008831795 554723790 /nfs/dbraw/zinc/72/37/90/554723790.db2.gz YESZKXKYGLNARA-UHFFFAOYSA-N 0 0 470.765 5.732 50 5 JKBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)c1=O ZINC000008836799 554737075 /nfs/dbraw/zinc/73/70/75/554737075.db2.gz CKIZOFLAECRUSU-CYBMUJFWSA-N 0 0 451.452 5.582 50 5 JKBARN O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000008837836 554739109 /nfs/dbraw/zinc/73/91/09/554739109.db2.gz OFAAKHMBOYZPKG-SXGWCWSVSA-N 0 0 463.660 6.160 50 5 JKBARN COc1ccc(-c2nc3c([nH]2)c2ccccc2c2ccc(I)cc32)cc1OC ZINC000008854313 554749796 /nfs/dbraw/zinc/74/97/96/554749796.db2.gz FGXKVMFQPOMMHN-UHFFFAOYSA-N 0 0 480.305 6.158 50 5 JKBARN Cc1ccc(N(Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)c2ccccc2Br)cc1 ZINC000008860938 554757425 /nfs/dbraw/zinc/75/74/25/554757425.db2.gz OIPSKQBHJFEFMH-UHFFFAOYSA-N 0 0 491.341 6.773 50 5 JKBARN CCc1ccc(C2=NN(c3ccccc3)[C@]3(CC2)SC(C(C)=O)=NN3c2cccc([N+](=O)[O-])c2)cc1 ZINC000008867394 554761086 /nfs/dbraw/zinc/76/10/86/554761086.db2.gz VMSLSADPKGXYHE-MHZLTWQESA-N 0 0 499.596 5.971 50 5 JKBARN CC[C@@H](NS(=O)(=O)c1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1)C12CC3CC(CC(C3)C1)C2 ZINC000008868048 554761774 /nfs/dbraw/zinc/76/17/74/554761774.db2.gz DTAOUQILWHMKKA-YSRWDZFWSA-N 0 0 497.617 5.120 50 5 JKBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3-c3ccc(Cl)cc3)c2=O)cc1 ZINC000008871114 554766132 /nfs/dbraw/zinc/76/61/32/554766132.db2.gz UMAADYIGWWJCQZ-UHFFFAOYSA-N 0 0 465.944 5.602 50 5 JKBARN CCc1cccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccc(Cl)cc2)c3=O)c1 ZINC000008871107 554766148 /nfs/dbraw/zinc/76/61/48/554766148.db2.gz JKPUSGXSYJQFIB-UHFFFAOYSA-N 0 0 465.944 5.548 50 5 JKBARN Cc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1-c1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000008916116 554810327 /nfs/dbraw/zinc/81/03/27/554810327.db2.gz PZXUCNAUNGSTEE-UHFFFAOYSA-N 0 0 477.542 5.205 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1[N+](=O)[O-] ZINC000008916211 554810535 /nfs/dbraw/zinc/81/05/35/554810535.db2.gz PFCZXPOWZBLOPV-UHFFFAOYSA-N 0 0 476.514 5.155 50 5 JKBARN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1 ZINC000008919641 554816489 /nfs/dbraw/zinc/81/64/89/554816489.db2.gz MXNCFJFGMMLGBA-RCDICMHDSA-N 0 0 465.575 6.886 50 5 JKBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc([N+](=O)[O-])cc4C)o2)N3)C1 ZINC000008921693 554818651 /nfs/dbraw/zinc/81/86/51/554818651.db2.gz UDXLITNQHGEUHW-FQEVSTJZSA-N 0 0 482.518 5.168 50 5 JKBARN COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([N+](=O)[O-])cc4Cl)cc3N2)cc1 ZINC000008926501 554823203 /nfs/dbraw/zinc/82/32/03/554823203.db2.gz QSIGKWVZYKSRDF-AEFFLSMTSA-N 0 0 495.845 5.366 50 5 JKBARN C[C@H]1CCCC(=O)CCC/C=C/c2cc(OCc3ccc([N+](=O)[O-])cc3)cc(O)c2C(=O)O1 ZINC000008951929 554835099 /nfs/dbraw/zinc/83/50/99/554835099.db2.gz BYUIOHLYMPLHMO-GALSZHCDSA-N 0 0 453.491 5.361 50 5 JKBARN CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)occ(-c1ccc([N+](=O)[O-])cc1)c2=O ZINC000008952275 554835814 /nfs/dbraw/zinc/83/58/14/554835814.db2.gz ARJBZCFGAHBHDX-NRFANRHFSA-N 0 0 496.516 5.213 50 5 JKBARN CC[C@H](NS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000008955721 554837055 /nfs/dbraw/zinc/83/70/55/554837055.db2.gz AFPROJFPTGNDMT-YWYXCBQBSA-N 0 0 470.591 5.660 50 5 JKBARN c1ccc(Sc2ccc(-c3cc(-c4ccc5ccccc5n4)nc4ccc5ccccc5c43)cc2)cc1 ZINC000008964975 554839282 /nfs/dbraw/zinc/83/92/82/554839282.db2.gz UOHNYBRCSKFWHY-UHFFFAOYSA-N 0 0 490.631 9.421 50 5 JKBARN COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000008991739 554852915 /nfs/dbraw/zinc/85/29/15/554852915.db2.gz MSGFPJCRJCRYCU-UHFFFAOYSA-N 0 0 457.486 5.862 50 5 JKBARN COc1cc(-c2nc3sc4ccccc4c(=O)c3c3nc4ccccc4n32)cc(OC)c1OC ZINC000009002147 554859438 /nfs/dbraw/zinc/85/94/38/554859438.db2.gz BIKVMRUGFKOXJF-UHFFFAOYSA-N 0 0 469.522 5.303 50 5 JKBARN O=[N+]([O-])c1cc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc32)ccc1N1CCOCC1 ZINC000009011898 554864489 /nfs/dbraw/zinc/86/44/89/554864489.db2.gz AJDROYOENRJEDE-UHFFFAOYSA-N 0 0 461.909 5.439 50 5 JKBARN COc1ccc([C@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@@H]2[N+](=O)[O-])cc1OC ZINC000009019754 554867025 /nfs/dbraw/zinc/86/70/25/554867025.db2.gz QDIXKEGDBTYJGN-ATPOPXNDSA-N 0 0 490.943 5.253 50 5 JKBARN COc1ccc2c3ccc(OC(=O)CCCCCNC(=O)OCc4ccccc4)cc3oc(=O)c2c1 ZINC000009034130 554868605 /nfs/dbraw/zinc/86/86/05/554868605.db2.gz QEGDEXXNEHNBLI-UHFFFAOYSA-N 0 0 489.524 5.347 50 5 biogenic JKBARN C[C@@H]1CC(C)(C)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc21 ZINC000009041938 554869230 /nfs/dbraw/zinc/86/92/30/554869230.db2.gz KJWYJIJFOGDKJN-MRXNPFEDSA-N 0 0 489.484 5.655 50 5 JKBARN O=C(c1ccccc1)[C@H]1[C@H](c2ccc(Br)cc2)[C@@H]([N+](=O)[O-])[C@H]2C=Cc3ccccc3N21 ZINC000009086428 554888799 /nfs/dbraw/zinc/88/87/99/554888799.db2.gz TWHRUEBSETZMFV-JLLPCOHGSA-N 0 0 475.342 5.345 50 5 JKBARN O=c1c2ccccc2sc2nc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n3c4ccccc4nc3c12 ZINC000009087315 554889307 /nfs/dbraw/zinc/88/93/07/554889307.db2.gz CLAHQXZMUQZNQM-UHFFFAOYSA-N 0 0 469.438 5.094 50 5 JKBARN CCOCCCn1cc(OC(=O)c2ccccc2)c2c3nc4ccccc4n3c(-c3ccccc3)nc21 ZINC000009111213 554898517 /nfs/dbraw/zinc/89/85/17/554898517.db2.gz QHJNJKAMKDIREN-UHFFFAOYSA-N 0 0 490.563 6.150 50 5 JKBARN Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)sc2nc3c(c(-c4ccccc4Cl)c12)CCC3 ZINC000009111398 554898825 /nfs/dbraw/zinc/89/88/25/554898825.db2.gz UTZWERWSBSVGET-UHFFFAOYSA-N 0 0 464.934 5.848 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cc(C(F)(F)F)ccc1N1CCCC1 ZINC000009117755 554907360 /nfs/dbraw/zinc/90/73/60/554907360.db2.gz BGKFAYDWQQXPHG-UHFFFAOYSA-N 0 0 465.475 5.412 50 5 JKBARN CCCCCC(=O)Oc1cn(C2CCCC2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009124594 554915849 /nfs/dbraw/zinc/91/58/49/554915849.db2.gz YWJGNMUPCHDLAC-UHFFFAOYSA-N 0 0 460.622 7.171 50 5 JKBARN CC(C)CC(=O)Oc1cn(C2CCCCCC2)c2nc(CC(C)C)n3c4ccccc4nc3c12 ZINC000009124684 554916018 /nfs/dbraw/zinc/91/60/18/554916018.db2.gz MANCBRNLIHUQJW-UHFFFAOYSA-N 0 0 460.622 6.883 50 5 JKBARN COc1ccc(N[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)cc1Cl ZINC000009127523 554922626 /nfs/dbraw/zinc/92/26/26/554922626.db2.gz LSFMIOMWRLQVRI-HXUWFJFHSA-N 0 0 490.741 5.811 50 5 JKBARN COc1ccc(-c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Nc3ccc(F)cc3)o2)cc1 ZINC000009127708 554923124 /nfs/dbraw/zinc/92/31/24/554923124.db2.gz ARTPUOBDELGLFD-UHFFFAOYSA-N 0 0 495.492 5.267 50 5 JKBARN CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1c(C)cccc1c2=O ZINC000009128604 554925728 /nfs/dbraw/zinc/92/57/28/554925728.db2.gz YXTBRVTUKACQMG-NRFANRHFSA-N 0 0 489.524 5.351 50 5 JKBARN COc1ccc(-c2c(-c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3O)n[nH]c2C(F)(F)F)cc1 ZINC000009129454 554927772 /nfs/dbraw/zinc/92/77/72/554927772.db2.gz RIHDCIMLAAMTDE-UHFFFAOYSA-N 0 0 485.418 5.964 50 5 JKBARN Cc1cc(C(=O)O[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)c(C)o1 ZINC000009138798 554933921 /nfs/dbraw/zinc/93/39/21/554933921.db2.gz BYOKMIIIUVLCRR-IBGZPJMESA-N 0 0 473.279 5.104 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](OC(=O)c1ccc(F)cc1F)c1ccccc1 ZINC000009139020 554934140 /nfs/dbraw/zinc/93/41/40/554934140.db2.gz WTNSYKMULLIJGZ-LJQANCHMSA-N 0 0 491.244 5.172 50 5 JKBARN O=C(COc1ccc([N+](=O)[O-])c2cccnc12)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000009141025 554934780 /nfs/dbraw/zinc/93/47/80/554934780.db2.gz HXCGNQBDTNYVEH-FQEVSTJZSA-N 0 0 476.876 5.146 50 5 JKBARN CCCCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)cc2)c1=O ZINC000009144471 554936176 /nfs/dbraw/zinc/93/61/76/554936176.db2.gz HFKJMUJSVHJJGZ-UHFFFAOYSA-N 0 0 459.981 6.080 50 5 JKBARN Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009144617 554936313 /nfs/dbraw/zinc/93/63/13/554936313.db2.gz BVRLTIPWNAGITB-UHFFFAOYSA-N 0 0 478.524 5.099 50 5 JKBARN CC(C)C(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)C[C@H]1C ZINC000009144883 554936844 /nfs/dbraw/zinc/93/68/44/554936844.db2.gz YEHSVVFJTJUQOG-CLOONOSVSA-N 0 0 457.530 5.764 50 5 JKBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)c(OC)c2)c1=O ZINC000009158219 554947711 /nfs/dbraw/zinc/94/77/11/554947711.db2.gz XWYDNAHGHBRHFE-UHFFFAOYSA-N 0 0 485.588 5.135 50 5 JKBARN CC(=O)Nc1ccc(Nc2nc(/C=C/c3ccccc3)c([N+](=O)[O-])c(N(C)c3ccccc3)n2)cc1 ZINC000009185668 554958275 /nfs/dbraw/zinc/95/82/75/554958275.db2.gz XUVPDIJWEMGJHX-QGOAFFKASA-N 0 0 480.528 6.025 50 5 JKBARN COc1ccc([C@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)c(OC)c1OC ZINC000009187544 554959950 /nfs/dbraw/zinc/95/99/50/554959950.db2.gz IHFRHVIAQJRZSE-QFIPXVFZSA-N 0 0 498.491 5.018 50 5 JKBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(Cl)ccc2Cl)c1=O ZINC000009193057 554966419 /nfs/dbraw/zinc/96/64/19/554966419.db2.gz LEIZLZIFLQTXJU-LBPRGKRZSA-N 0 0 452.345 5.870 50 5 JKBARN COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000009226500 554999227 /nfs/dbraw/zinc/99/92/27/554999227.db2.gz COOKKPZMMQEFKY-UHFFFAOYSA-N 0 0 471.878 5.569 50 5 JKBARN COc1ccccc1-n1c(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccc(Br)cc2c1=O ZINC000009232881 555005265 /nfs/dbraw/zinc/00/52/65/555005265.db2.gz WYSHZSMNWIAASB-MDWZMJQESA-N 0 0 478.302 5.235 50 5 JKBARN O=C1S/C(=C/c2ccc(OCc3cccc4ccccc43)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000009232801 555005316 /nfs/dbraw/zinc/00/53/16/555005316.db2.gz RTGNBDLROUKPNF-WGOQTCKBSA-N 0 0 496.544 6.564 50 5 JKBARN O=C(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009235142 555009145 /nfs/dbraw/zinc/00/91/45/555009145.db2.gz LYHAZDZQHAJYIW-NRFANRHFSA-N 0 0 450.292 5.349 50 5 JKBARN CCCC(=O)Oc1cn(-c2ccc(OC(=O)CCC)cc2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009242783 555017674 /nfs/dbraw/zinc/01/76/74/555017674.db2.gz ULCPITMJPMIONC-UHFFFAOYSA-N 0 0 498.583 6.190 50 5 JKBARN COc1ccc(-n2cc(OC(=O)C(C)C)c3c4nc5ccccc5n4c(C(C)C)nc32)cc1Cl ZINC000009243453 555018524 /nfs/dbraw/zinc/01/85/24/555018524.db2.gz NARLNFYHCMHJLJ-UHFFFAOYSA-N 0 0 476.964 6.173 50 5 JKBARN COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009244775 555019932 /nfs/dbraw/zinc/01/99/32/555019932.db2.gz GIUNVAILCGQVQW-UHFFFAOYSA-N 0 0 462.531 5.364 50 5 JKBARN CC(=O)Nc1ccc(Sc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cc1 ZINC000009255090 555031290 /nfs/dbraw/zinc/03/12/90/555031290.db2.gz OIKSUFGRSQHNKA-UHFFFAOYSA-N 0 0 471.560 5.122 50 5 JKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3cccc4ccccc43)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009271823 555044797 /nfs/dbraw/zinc/04/47/97/555044797.db2.gz URRPHSCTITZNQU-NRFANRHFSA-N 0 0 480.568 5.884 50 5 JKBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(Cl)cn1 ZINC000009281025 555049882 /nfs/dbraw/zinc/04/98/82/555049882.db2.gz IVDRVLCURNZVJA-IBGZPJMESA-N 0 0 468.252 5.153 50 5 JKBARN C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009284598 555058095 /nfs/dbraw/zinc/05/80/95/555058095.db2.gz YDRLNLPWNCJJLM-ZDUSSCGKSA-N 0 0 491.495 5.250 50 5 JKBARN Cc1ccc(C)c(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000009290841 555065195 /nfs/dbraw/zinc/06/51/95/555065195.db2.gz GAKKYNOMRHWHNP-LADGPHEKSA-N 0 0 478.346 6.216 50 5 JKBARN C[C@@H]1CCc2c(sc3c2c2ncnn2c2nnc(SCc4ccc(Br)cc4)n32)C1 ZINC000009291796 555066568 /nfs/dbraw/zinc/06/65/68/555066568.db2.gz DCHUVENZSYQQQH-LLVKDONJSA-N 0 0 485.436 5.166 50 5 JKBARN CCCCCC(=O)Oc1cn([C@@H](C)c2ccccc2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009292696 555067939 /nfs/dbraw/zinc/06/79/39/555067939.db2.gz DNOVUEFLTZKQSA-QFIPXVFZSA-N 0 0 496.655 7.665 50 5 JKBARN CCCC(=O)Oc1cn(-c2ccc(C)c(Cl)c2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009293117 555068110 /nfs/dbraw/zinc/06/81/10/555068110.db2.gz MFEDRIOCKXLDGF-UHFFFAOYSA-N 0 0 460.965 6.446 50 5 JKBARN CCCC(=O)Oc1cn(Cc2ccc(Cl)cc2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009293085 555068112 /nfs/dbraw/zinc/06/81/12/555068112.db2.gz GJBJKDVQJKQNOO-UHFFFAOYSA-N 0 0 460.965 6.197 50 5 JKBARN CC(C)CC(=O)Oc1cn(-c2cccc(Cl)c2)c2nc(CC(C)C)n3c4ccccc4nc3c12 ZINC000009293137 555068319 /nfs/dbraw/zinc/06/83/19/555068319.db2.gz SJPJFNWHSBHYDZ-UHFFFAOYSA-N 0 0 474.992 6.630 50 5 JKBARN CCCN1C(=O)S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O ZINC000009295859 555072164 /nfs/dbraw/zinc/07/21/64/555072164.db2.gz CHVAVTGVLXCVGJ-WQRHYEAKSA-N 0 0 477.336 5.383 50 5 JKBARN CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000009296041 555072397 /nfs/dbraw/zinc/07/23/97/555072397.db2.gz PCVKHAIDQYDIAS-STZFKDTASA-N 0 0 479.945 5.432 50 5 JKBARN O=C1S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N1c1ccc(Cl)cc1 ZINC000009296636 555073498 /nfs/dbraw/zinc/07/34/98/555073498.db2.gz WCFJCWYDSVHFRM-VCHYOVAHSA-N 0 0 461.282 6.403 50 5 JKBARN CCCCn1cc(OC(=O)c2ccc(C)cc2)c2c3nc4ccccc4n3c(-c3ccc(C)cc3)nc21 ZINC000009307439 555080428 /nfs/dbraw/zinc/08/04/28/555080428.db2.gz GBJMPVQZWNAWGT-UHFFFAOYSA-N 0 0 488.591 7.140 50 5 JKBARN COCCn1cc(OC(=O)c2ccc(F)cc2)c2c3nc4ccccc4n3c(-c3ccc(F)cc3)nc21 ZINC000009309108 555083365 /nfs/dbraw/zinc/08/33/65/555083365.db2.gz ZISPHUYUBYWTGX-UHFFFAOYSA-N 0 0 498.489 5.648 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@H]2C(=O)N1c1ccccc1 ZINC000009312434 555088806 /nfs/dbraw/zinc/08/88/06/555088806.db2.gz YAGSEIQCOXLKEW-UBFVSLLYSA-N 0 0 497.532 5.374 50 5 JKBARN O=[N+]([O-])c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)c3c4c(ccc3n2)[nH]c2ccccc24)cc1 ZINC000009328664 555099298 /nfs/dbraw/zinc/09/92/98/555099298.db2.gz RRPDFBIOHFXVDS-UHFFFAOYSA-N 0 0 460.449 7.020 50 5 JKBARN Cc1ccc2c(c1)-c1c(ss/c1=N\c1ccccc1)C(C)(C)N2C(=O)c1cccc([N+](=O)[O-])c1 ZINC000009334525 555101993 /nfs/dbraw/zinc/10/19/93/555101993.db2.gz IMVUFBKRFBEBPN-PNHLSOANSA-N 0 0 487.606 6.821 50 5 JKBARN Cc1nn2c(nc(C)cc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1-c1ccc(Cl)cc1 ZINC000009344383 555109659 /nfs/dbraw/zinc/10/96/59/555109659.db2.gz YNSWYBTXLATQFF-UHFFFAOYSA-N 0 0 467.938 5.306 50 5 JKBARN Cc1ccc(C)c(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000009344991 555110384 /nfs/dbraw/zinc/11/03/84/555110384.db2.gz JUNHIBNWBCGQAK-ISKFKSNPSA-N 0 0 478.346 6.216 50 5 JKBARN Cc1ccc(C)c(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000009344990 555110417 /nfs/dbraw/zinc/11/04/17/555110417.db2.gz JUNHIBNWBCGQAK-LADGPHEKSA-N 0 0 478.346 6.216 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2)c(=O)n1CCc1ccccc1 ZINC000009348545 555114977 /nfs/dbraw/zinc/11/49/77/555114977.db2.gz SGLPGQBZGQCSBZ-UHFFFAOYSA-N 0 0 475.552 5.097 50 5 JKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2nc(-c3ccc(Br)cc3)cc(-c3ccccc3)c12 ZINC000009357082 555122128 /nfs/dbraw/zinc/12/21/28/555122128.db2.gz NGKHRNDLMLWUOL-UHFFFAOYSA-N 0 0 485.341 6.734 50 5 JKBARN CCO[P@@]1(=O)c2c(F)c(F)c(F)c(F)c2N(c2ccccc2)N=C1c1ccc([N+](=O)[O-])cc1 ZINC000009357763 555122521 /nfs/dbraw/zinc/12/25/21/555122521.db2.gz OVMCPOVIANSVNC-XIFFEERXSA-N 0 0 479.326 5.605 50 5 JKBARN C[C@@H]1CCCC(=O)CCC/C=C/c2cc(OCc3ccc([N+](=O)[O-])cc3)cc(O)c2C(=O)O1 ZINC000009359555 555123338 /nfs/dbraw/zinc/12/33/38/555123338.db2.gz BYUIOHLYMPLHMO-OPQSBORISA-N 0 0 453.491 5.361 50 5 JKBARN O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1nc2ccccc2s1 ZINC000009359628 555123402 /nfs/dbraw/zinc/12/34/02/555123402.db2.gz MDUYHLUHXJXDJG-HXUWFJFHSA-N 0 0 455.451 5.061 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000009360072 555123419 /nfs/dbraw/zinc/12/34/19/555123419.db2.gz KHIKRHXUAYKXPT-UBFVSLLYSA-N 0 0 499.454 5.045 50 5 JKBARN O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)cc([N+](=O)[O-])c1 ZINC000009373933 555135690 /nfs/dbraw/zinc/13/56/90/555135690.db2.gz YFSSEOXMXKAXIO-UHFFFAOYSA-N 0 0 460.837 5.165 50 5 JKBARN Cc1cc(C)cc(-n2cnc3c(c4nc5ccccc5nc4n3-c3cc(Cl)cc(Cl)c3)c2=O)c1 ZINC000009375576 555136457 /nfs/dbraw/zinc/13/64/57/555136457.db2.gz UGCTXJKXVGOGQT-UHFFFAOYSA-N 0 0 486.362 6.196 50 5 JKBARN CCO[P@@](=O)(c1c(F)c(F)c(F)c(F)c1F)[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009380239 555142091 /nfs/dbraw/zinc/14/20/91/555142091.db2.gz CKCYBZKZFCMJHZ-VTLMBFNKSA-N 0 0 486.333 6.041 50 5 JKBARN CCO[P@](=O)(c1c(F)c(F)c(F)c(F)c1F)[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009380242 555142104 /nfs/dbraw/zinc/14/21/04/555142104.db2.gz CKCYBZKZFCMJHZ-GSTQUKTASA-N 0 0 486.333 6.041 50 5 JKBARN CCO[P@](=O)(c1c(F)c(F)c(F)c(F)c1F)[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009380240 555142190 /nfs/dbraw/zinc/14/21/90/555142190.db2.gz CKCYBZKZFCMJHZ-AUSOSSAASA-N 0 0 486.333 6.041 50 5 JKBARN C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009403215 555161468 /nfs/dbraw/zinc/16/14/68/555161468.db2.gz AMRCNGPWTSMRCE-AWEZNQCLSA-N 0 0 483.937 5.267 50 5 JKBARN O=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1ccccc1[N+](=O)[O-] ZINC000009404448 555162698 /nfs/dbraw/zinc/16/26/98/555162698.db2.gz KWJJHUSUPCMABD-UHFFFAOYSA-N 0 0 458.499 5.572 50 5 JKBARN O=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000009404475 555162722 /nfs/dbraw/zinc/16/27/22/555162722.db2.gz BIIAHRIGGWPXPP-UHFFFAOYSA-N 0 0 492.944 6.225 50 5 JKBARN Cc1[nH]nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)c1-c1ccc(Br)cc1 ZINC000009410793 555177649 /nfs/dbraw/zinc/17/76/49/555177649.db2.gz AMCMZTFYBDVYLC-UHFFFAOYSA-N 0 0 480.318 6.007 50 5 JKBARN COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000009413821 555180607 /nfs/dbraw/zinc/18/06/07/555180607.db2.gz KOPYNQDDMLOZRP-UHFFFAOYSA-N 0 0 465.849 5.508 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1NC(=O)c1ccccc1Br ZINC000009414205 555181211 /nfs/dbraw/zinc/18/12/11/555181211.db2.gz RXNQYGJIJDSUPO-UHFFFAOYSA-N 0 0 480.274 5.608 50 5 JKBARN COc1ccc(Cl)cc1C(=O)Nc1c2ccccc2oc1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009414242 555181385 /nfs/dbraw/zinc/18/13/85/555181385.db2.gz DZVILDJDELFMAK-UHFFFAOYSA-N 0 0 465.849 5.508 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000009414259 555181402 /nfs/dbraw/zinc/18/14/02/555181402.db2.gz YRYYHZSJKSPSNE-UHFFFAOYSA-N 0 0 469.375 5.864 50 5 JKBARN COc1ccc([C@H]2CC(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc3S2)cc1OC ZINC000009414539 555181734 /nfs/dbraw/zinc/18/17/34/555181734.db2.gz HSBFANWECRKQDF-HSZRJFAPSA-N 0 0 450.516 5.382 50 5 JKBARN Cc1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc(-c2nc3ccccc3o2)c1O ZINC000009422044 555187662 /nfs/dbraw/zinc/18/76/62/555187662.db2.gz DHIJVTZBWQCMRI-UHFFFAOYSA-N 0 0 458.474 5.270 50 5 JKBARN O=C(/C=C/c1ccc([N+](=O)[O-])s1)Nc1nc(-c2ccc(I)cc2)cs1 ZINC000009434079 555204724 /nfs/dbraw/zinc/20/47/24/555204724.db2.gz CYMKDKNUIITBRZ-FNORWQNLSA-N 0 0 483.312 5.036 50 5 JKBARN CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1Cl ZINC000009434522 555205474 /nfs/dbraw/zinc/20/54/74/555205474.db2.gz CRNNHVZNCNKWTE-UHFFFAOYSA-N 0 0 466.350 5.219 50 5 JKBARN O=C(N[C@H](Cc1ccccc1)C(=O)OCc1cc(=O)oc2ccc3ccccc3c12)c1ccccc1 ZINC000009439822 555209857 /nfs/dbraw/zinc/20/98/57/555209857.db2.gz OKAMPIDVDKZTNB-RUZDIDTESA-N 0 0 477.516 5.031 50 5 JKBARN C[C@H](OC(=O)C1c2ccccc2Oc2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009441290 555212087 /nfs/dbraw/zinc/21/20/87/555212087.db2.gz PBVCAKQGLYCIQB-ZDUSSCGKSA-N 0 0 452.850 5.056 50 5 JKBARN C[C@@H](OC(=O)C1c2ccccc2Oc2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009441293 555212109 /nfs/dbraw/zinc/21/21/09/555212109.db2.gz PBVCAKQGLYCIQB-CYBMUJFWSA-N 0 0 452.850 5.056 50 5 JKBARN CCCOc1ccc([C@@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009449600 555222366 /nfs/dbraw/zinc/22/23/66/555222366.db2.gz SLOGCRBNOJWPLA-RUZDIDTESA-N 0 0 496.519 5.790 50 5 JKBARN CC(C)Cc1nc2sc3c4nnc(SCC(=O)Nc5ccccc5)n4cnc3c2c2c1CCC2 ZINC000009452105 555224388 /nfs/dbraw/zinc/22/43/88/555224388.db2.gz KLMVWTDVMWQYAW-UHFFFAOYSA-N 0 0 488.642 5.305 50 5 JKBARN CC(C)c1nc2sc3c(ncn4c(SCc5ccccc5Cl)nnc34)c2c2c1CCCC2 ZINC000009461396 555229093 /nfs/dbraw/zinc/22/90/93/555229093.db2.gz IIWXHFQBZJQDKJ-UHFFFAOYSA-N 0 0 480.062 6.835 50 5 JKBARN COc1ccc(OC)c(-n2c3ncn(Cc4ccccc4Cl)c(=O)c3c3nc4ccccc4nc32)c1 ZINC000009461519 555229235 /nfs/dbraw/zinc/22/92/35/555229235.db2.gz BMWWTBFBINZIKS-UHFFFAOYSA-N 0 0 497.942 5.003 50 5 JKBARN CCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c1=O ZINC000009465447 555239876 /nfs/dbraw/zinc/23/98/76/555239876.db2.gz BOGFZYIANJGOFR-UHFFFAOYSA-N 0 0 461.525 5.876 50 5 JKBARN Cc1ccc(OCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)c([N+](=O)[O-])n1 ZINC000009469712 555252652 /nfs/dbraw/zinc/25/26/52/555252652.db2.gz HGMDIJFHSKKQHZ-NRFANRHFSA-N 0 0 457.280 5.248 50 5 JKBARN Cc1ccc(C(=O)CSc2nnc(COc3ccccc3F)n2-c2ccccc2)cc1[N+](=O)[O-] ZINC000009470720 555253743 /nfs/dbraw/zinc/25/37/43/555253743.db2.gz ORPVLFRFQUDZLC-UHFFFAOYSA-N 0 0 478.505 5.177 50 5 JKBARN CC[C@@H](Sc1nc2ccc(Br)cc2c2nc3ccccc3n21)C(=O)NCc1ccco1 ZINC000009473209 555255916 /nfs/dbraw/zinc/25/59/16/555255916.db2.gz APGRJERDENVSNX-HXUWFJFHSA-N 0 0 495.402 5.578 50 5 JKBARN CCOC(=O)c1ccc(-n2c3nc(SC)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000009474072 555256346 /nfs/dbraw/zinc/25/63/46/555256346.db2.gz PVSAQIRSSFWFSD-UHFFFAOYSA-N 0 0 452.586 5.516 50 5 JKBARN CC[C@H](C)NC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2C)c2nc3ccccc3n21 ZINC000009474167 555256551 /nfs/dbraw/zinc/25/65/51/555256551.db2.gz ZVZKDLHZXCDGIN-HNNXBMFYSA-N 0 0 493.683 5.933 50 5 JKBARN Cc1ccccc1-n1c2nc(SCc3cccc(F)c3)n3c4ccccc4nc3c2sc1=S ZINC000009474156 555256557 /nfs/dbraw/zinc/25/65/57/555256557.db2.gz JLPHCEYUBLEYFI-UHFFFAOYSA-N 0 0 488.638 7.357 50 5 JKBARN COc1cc(C)c(NC(=O)c2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC ZINC000009477486 555258360 /nfs/dbraw/zinc/25/83/60/555258360.db2.gz RVXKYCNNXXYSED-UHFFFAOYSA-N 0 0 492.475 6.343 50 5 JKBARN COc1cccc(N(C(=O)COc2ccccc2C)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000009491571 555269366 /nfs/dbraw/zinc/26/93/66/555269366.db2.gz UGNLSHWVSFYRED-UHFFFAOYSA-N 0 0 475.526 5.779 50 5 JKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CC(=O)Nc2ccc(Cl)cc2[C@@H]1c1ccccc1 ZINC000009495311 555279731 /nfs/dbraw/zinc/27/97/31/555279731.db2.gz NUADCQPLEQKFLD-NRFANRHFSA-N 0 0 456.285 5.086 50 5 JKBARN Cc1c(Cl)ccc2c(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc(-c3ccccc3)nc12 ZINC000009500166 555284941 /nfs/dbraw/zinc/28/49/41/555284941.db2.gz URZCVHQQMVACOO-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN CCCOc1cccc([C@@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)c1 ZINC000009510727 555300233 /nfs/dbraw/zinc/30/02/33/555300233.db2.gz FYVZQIXGAWQCGR-XMMPIXPASA-N 0 0 466.493 5.781 50 5 JKBARN C[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000009544338 555335556 /nfs/dbraw/zinc/33/55/56/555335556.db2.gz PXYIISCYIPDNRK-MRXNPFEDSA-N 0 0 493.520 5.013 50 5 JKBARN COc1cccc([C@@H]2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)c1 ZINC000013138506 555335561 /nfs/dbraw/zinc/33/55/61/555335561.db2.gz VHHIKDBIOJWYMH-HSZRJFAPSA-N 0 0 480.484 5.339 50 5 JKBARN COc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@@H]2C)c(C)cc1[N+](=O)[O-] ZINC000009544891 555337174 /nfs/dbraw/zinc/33/71/74/555337174.db2.gz IBXSDYQJZRAANO-KXBFYZLASA-N 0 0 496.593 5.047 50 5 JKBARN Cc1c(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)cccc1[N+](=O)[O-] ZINC000013141091 555338028 /nfs/dbraw/zinc/33/80/28/555338028.db2.gz DMNAKVNPRNDDKG-UHFFFAOYSA-N 0 0 469.542 5.537 50 5 JKBARN O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009635005 555341287 /nfs/dbraw/zinc/34/12/87/555341287.db2.gz NLSLWSHRBDEFIK-UHFFFAOYSA-N 0 0 495.845 5.172 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nc(-c3cccc(Cl)c3)nc2N1 ZINC000009637929 555345867 /nfs/dbraw/zinc/34/58/67/555345867.db2.gz BVRANQNTKHOVMY-JOCHJYFZSA-N 0 0 486.919 5.434 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2nc(-c3cccc([N+](=O)[O-])c3)nc2N1 ZINC000009637992 555346138 /nfs/dbraw/zinc/34/61/38/555346138.db2.gz GAMBKZFGMMJIQL-QFIPXVFZSA-N 0 0 486.919 5.434 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2nc(-c3cccc([N+](=O)[O-])c3)nc2N1 ZINC000009637997 555346191 /nfs/dbraw/zinc/34/61/91/555346191.db2.gz GAMBKZFGMMJIQL-JOCHJYFZSA-N 0 0 486.919 5.434 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2nc(-c3ccc([N+](=O)[O-])cc3)nc2N1 ZINC000009637987 555346223 /nfs/dbraw/zinc/34/62/23/555346223.db2.gz OMQLDEJMPGJABJ-JOCHJYFZSA-N 0 0 486.919 5.434 50 5 JKBARN COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(C)cc3)nn2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000009638072 555346373 /nfs/dbraw/zinc/34/63/73/555346373.db2.gz HOPFMQIXXSCSBB-XMMPIXPASA-N 0 0 496.527 5.098 50 5 JKBARN O=C(NCCSc1ccc(Br)cc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000013149015 555351072 /nfs/dbraw/zinc/35/10/72/555351072.db2.gz DMMOZBMKWWIOJX-UHFFFAOYSA-N 0 0 478.412 5.260 50 5 JKBARN COc1ccccc1N(C(=O)c1cc(C)ccc1C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000013149203 555352020 /nfs/dbraw/zinc/35/20/20/555352020.db2.gz UBXJLBCWUATTER-UHFFFAOYSA-N 0 0 459.527 6.322 50 5 JKBARN Cc1ccc(Sc2ccc(NC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)cc2)c(C)c1 ZINC000013149787 555353800 /nfs/dbraw/zinc/35/38/00/555353800.db2.gz FXAUQXGLPDDXOG-UHFFFAOYSA-N 0 0 491.598 5.895 50 5 JKBARN C[C@@H](OC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000013163286 555360684 /nfs/dbraw/zinc/36/06/84/555360684.db2.gz SETSMJBACWURFQ-QWHCGFSZSA-N 0 0 489.450 5.404 50 5 JKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C(c2ccccc2)C[C@@H]1c1ccc(Br)cc1 ZINC000013302039 555373121 /nfs/dbraw/zinc/37/31/21/555373121.db2.gz NGMIYTJIITYBNT-OAQYLSRUSA-N 0 0 484.737 6.002 50 5 JKBARN Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nn1 ZINC000009578103 555378438 /nfs/dbraw/zinc/37/84/38/555378438.db2.gz JQTFCVQQJGAPSX-UHFFFAOYSA-N 0 0 487.563 5.415 50 5 JKBARN Cc1cc2nc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)oc2c(C)c1 ZINC000009668086 555381830 /nfs/dbraw/zinc/38/18/30/555381830.db2.gz ANSPTFCKXBOLOK-UHFFFAOYSA-N 0 0 472.501 5.109 50 5 JKBARN Cc1ccccc1CSc1nc2c(sc(=S)n2-c2ccccc2C)c2nc3ccccc3n21 ZINC000009579410 555382683 /nfs/dbraw/zinc/38/26/83/555382683.db2.gz UTYHKXXEOYPTDR-UHFFFAOYSA-N 0 0 484.675 7.527 50 5 JKBARN Cc1ccc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1ccccc1Cl ZINC000009579742 555384001 /nfs/dbraw/zinc/38/40/01/555384001.db2.gz CDFRRYRVPLONBO-UHFFFAOYSA-N 0 0 491.978 5.088 50 5 JKBARN COc1ccccc1-c1nnc(S[C@H](C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)o1 ZINC000009669946 555385382 /nfs/dbraw/zinc/38/53/82/555385382.db2.gz FGFCICIMZNMJLY-NRFANRHFSA-N 0 0 476.514 5.434 50 5 JKBARN CC1CCN(c2ccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)cc2[N+](=O)[O-])CC1 ZINC000013362016 555387544 /nfs/dbraw/zinc/38/75/44/555387544.db2.gz UOJCOGGRYMPUHW-UHFFFAOYSA-N 0 0 455.518 5.627 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)N1c2nc(C3CCCCC3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21 ZINC000013370110 555391423 /nfs/dbraw/zinc/39/14/23/555391423.db2.gz GIJXVHZCAPNXEQ-PKTZIBPZSA-N 0 0 477.609 6.113 50 5 biogenic JKBARN COC(=O)CN1[C@H](c2cccc([N+](=O)[O-])c2)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000013372416 555392946 /nfs/dbraw/zinc/39/29/46/555392946.db2.gz DMMHNRQEFOHLAQ-XZOQPEGZSA-N 0 0 482.334 5.046 50 5 JKBARN Cc1cccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Br)c1 ZINC000013381862 555393271 /nfs/dbraw/zinc/39/32/71/555393271.db2.gz BPVLKSWONNCQBJ-KGENOOAVSA-N 0 0 480.318 5.075 50 5 JKBARN C[C@@H](Sc1nnc(Nc2ccccc2)s1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000009584827 555393973 /nfs/dbraw/zinc/39/39/73/555393973.db2.gz IKEHWHXSMCKHJX-GFCCVEGCSA-N 0 0 484.588 5.433 50 5 JKBARN C[C@H](Sc1nnc(Nc2ccccc2)s1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000009584824 555394012 /nfs/dbraw/zinc/39/40/12/555394012.db2.gz IKEHWHXSMCKHJX-LBPRGKRZSA-N 0 0 484.588 5.433 50 5 JKBARN COCCn1c(SCc2nc3ccccc3c3ccccc23)nnc1-c1ccc(Cl)cc1 ZINC000009588803 555401656 /nfs/dbraw/zinc/40/16/56/555401656.db2.gz HLVSFVPRRWEOLK-UHFFFAOYSA-N 0 0 460.990 6.239 50 5 JKBARN C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000009589037 555401802 /nfs/dbraw/zinc/40/18/02/555401802.db2.gz QMODTSBYGHXEJC-LBPRGKRZSA-N 0 0 498.615 5.493 50 5 JKBARN CCOc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@H]2C)c([N+](=O)[O-])c1 ZINC000009703454 555428306 /nfs/dbraw/zinc/42/83/06/555428306.db2.gz XWPKKFYVHATYBT-UZLBHIALSA-N 0 0 496.593 5.129 50 5 JKBARN O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc21)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009716197 555449126 /nfs/dbraw/zinc/44/91/26/555449126.db2.gz QPOYIWZGJMFWDR-UHFFFAOYSA-N 0 0 485.374 5.217 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nnc(Cc3cccc(C(F)(F)F)c3)n2-c2ccccc2)cc1 ZINC000009614264 555450697 /nfs/dbraw/zinc/45/06/97/555450697.db2.gz AEQLYKHQGVWFIO-UHFFFAOYSA-N 0 0 470.476 6.077 50 5 JKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3cccs3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000009720307 555451643 /nfs/dbraw/zinc/45/16/43/555451643.db2.gz JCIFSRAWOUDCNO-FVFHPELPSA-N 0 0 494.661 5.636 50 5 JKBARN CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)c4ccccc4)c3)CC2)cc1 ZINC000009720462 555451992 /nfs/dbraw/zinc/45/19/92/555451992.db2.gz PGDVSQAGAUXSIN-NRFANRHFSA-N 0 0 472.589 5.854 50 5 JKBARN O=C(c1cccc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 ZINC000009721004 555453017 /nfs/dbraw/zinc/45/30/17/555453017.db2.gz QTAFSQLVLYMTPF-UHFFFAOYSA-N 0 0 466.541 5.323 50 5 JKBARN COc1ccc(NC(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)c([N+](=O)[O-])c1 ZINC000009631847 555461639 /nfs/dbraw/zinc/46/16/39/555461639.db2.gz ZXSKAJZCJVRAHK-UHFFFAOYSA-N 0 0 476.923 5.252 50 5 JKBARN CC(=O)N1c2ccccc2[C@H](N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc2)C[C@@H]1C ZINC000013510850 555482778 /nfs/dbraw/zinc/48/27/78/555482778.db2.gz UVEFOPZRKZZFEY-UPCLLVRISA-N 0 0 474.473 5.036 50 5 JKBARN Clc1cccc(-c2[nH]c(-c3c4ccccc4cc4ccccc43)nc2-c2ccccc2)c1Cl ZINC000013532650 555487953 /nfs/dbraw/zinc/48/79/53/555487953.db2.gz UFGDDHRWAPJYHY-UHFFFAOYSA-N 0 0 465.383 9.024 50 5 JKBARN CC[C@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1CC)C(=O)Nc1ccc(Br)cc1 ZINC000009763480 555488852 /nfs/dbraw/zinc/48/88/52/555488852.db2.gz VKXJXTZMODLUNY-KRWDZBQOSA-N 0 0 490.383 5.145 50 5 JKBARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2F)cc1COc1ccc([N+](=O)[O-])cc1 ZINC000009763833 555489395 /nfs/dbraw/zinc/48/93/95/555489395.db2.gz WDPLHCSPWJAVMA-MHZLTWQESA-N 0 0 499.498 6.093 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)o1 ZINC000013546518 555490006 /nfs/dbraw/zinc/49/00/06/555490006.db2.gz OQKANZNSIQHMHG-JAIQZWGSSA-N 0 0 481.442 5.008 50 5 JKBARN CCOc1ccc([C@@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000013557463 555494325 /nfs/dbraw/zinc/49/43/25/555494325.db2.gz RWRRDSTZKOLCEM-XMMPIXPASA-N 0 0 482.492 5.400 50 5 JKBARN C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009790212 555509050 /nfs/dbraw/zinc/50/90/50/555509050.db2.gz AUCSGMBXWCMUEZ-ZDUSSCGKSA-N 0 0 451.508 5.846 50 5 JKBARN C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009790222 555509103 /nfs/dbraw/zinc/50/91/03/555509103.db2.gz ODMNGIUIXNDVQN-GFCCVEGCSA-N 0 0 454.537 5.077 50 5 JKBARN Cc1cc(=O)oc2cc(Oc3ccc(S(=O)(=O)N4CCCCCC4)cc3[N+](=O)[O-])c(Cl)cc12 ZINC000009790544 555509453 /nfs/dbraw/zinc/50/94/53/555509453.db2.gz ULJZJVCRVXAZJN-UHFFFAOYSA-N 0 0 492.937 5.020 50 5 JKBARN O=C(COC(=O)c1c2ccccc2nc2c1C[C@H](c1ccccc1)CC2)c1ccc([N+](=O)[O-])cc1 ZINC000013575304 555514066 /nfs/dbraw/zinc/51/40/66/555514066.db2.gz XLBCQIOSFUMTJP-HXUWFJFHSA-N 0 0 466.493 5.455 50 5 JKBARN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000013576405 555515280 /nfs/dbraw/zinc/51/52/80/555515280.db2.gz XVNLDAHYGUOZCH-MPHOGZCYSA-N 0 0 450.491 5.013 50 5 JKBARN Cc1noc(C[C@H](CC(=O)c2ccccc2OCc2ccccc2)c2ccccc2)c1[N+](=O)[O-] ZINC000019872778 555523905 /nfs/dbraw/zinc/52/39/05/555523905.db2.gz FBIHLDDMVCUKFR-QFIPXVFZSA-N 0 0 456.498 6.070 50 5 JKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21 ZINC000019881002 555526262 /nfs/dbraw/zinc/52/62/62/555526262.db2.gz YIAWVZUKVNZZOX-GGAORHGYSA-N 0 0 498.764 6.427 50 5 JKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 ZINC000019880996 555526307 /nfs/dbraw/zinc/52/63/07/555526307.db2.gz YIAWVZUKVNZZOX-GMAHTHKFSA-N 0 0 498.764 6.427 50 5 JKBARN COc1ccc2sc(N(Cc3cccnc3)C(=O)c3cc(Cl)ccc3[N+](=O)[O-])nc2c1 ZINC000009829745 555528481 /nfs/dbraw/zinc/52/84/81/555528481.db2.gz LQFBJISAVHMUMY-UHFFFAOYSA-N 0 0 454.895 5.109 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cccc(COCC(F)(F)C(F)F)c3)nc12 ZINC000013643574 555548706 /nfs/dbraw/zinc/54/87/06/555548706.db2.gz CCCARZASJLYRCK-UHFFFAOYSA-N 0 0 475.471 5.588 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nc3c4c(ncn3n2)Oc2c3ccccc3ccc2[C@H]4c2ccccc2)cc1 ZINC000013643535 555548732 /nfs/dbraw/zinc/54/87/32/555548732.db2.gz DINKWOFKNTZDBF-HSZRJFAPSA-N 0 0 471.476 6.139 50 5 JKBARN CCc1ccc(OCc2ccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)cc2)cc1 ZINC000013643746 555549025 /nfs/dbraw/zinc/54/90/25/555549025.db2.gz DIAVDCGYVCWWSH-UHFFFAOYSA-N 0 0 465.582 6.312 50 5 JKBARN Cc1ccnn1[C@H](C)c1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1 ZINC000013643780 555549064 /nfs/dbraw/zinc/54/90/64/555549064.db2.gz HZTFUSSSVXUUEB-CYBMUJFWSA-N 0 0 461.501 5.606 50 5 JKBARN COc1cccc(-c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)c1 ZINC000013643798 555549088 /nfs/dbraw/zinc/54/90/88/555549088.db2.gz BLMKDTXCBXCTAH-UHFFFAOYSA-N 0 0 459.481 6.167 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(C)c(C)c6)o5)nc34)c21 ZINC000013644032 555549284 /nfs/dbraw/zinc/54/92/84/555549284.db2.gz XULMFOYCOCZHTQ-UHFFFAOYSA-N 0 0 491.523 6.589 50 5 JKBARN FC(F)c1cc(-c2ccccc2)c2c(n1)sc1c2ncn2nc([C@H]3C[C@H]3c3ccccc3)nc12 ZINC000013643887 555549289 /nfs/dbraw/zinc/54/92/89/555549289.db2.gz QTGREEYBPNWDAX-WMZOPIPTSA-N 0 0 469.520 6.763 50 5 JKBARN FC(F)c1cc(-c2ccccc2)c2c(n1)sc1c2ncn2nc(-c3nc(-c4ccccc4)no3)nc12 ZINC000013643963 555549298 /nfs/dbraw/zinc/54/92/98/555549298.db2.gz DZGSMSBAZKMIQG-UHFFFAOYSA-N 0 0 497.490 6.209 50 5 JKBARN Cc1cccc(OCc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)c1 ZINC000013644121 555549616 /nfs/dbraw/zinc/54/96/16/555549616.db2.gz VIQDZIDBAGUSLZ-UHFFFAOYSA-N 0 0 495.486 6.362 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(Cl)cc6)o5)nc34)c21 ZINC000013644175 555549634 /nfs/dbraw/zinc/54/96/34/555549634.db2.gz KWFCKQRHWVPDNU-UHFFFAOYSA-N 0 0 497.914 6.626 50 5 JKBARN Cc1ccc(C)c(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)c1 ZINC000013644226 555549651 /nfs/dbraw/zinc/54/96/51/555549651.db2.gz AMUDOWMYXYCHGV-UHFFFAOYSA-N 0 0 491.523 6.589 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6cccc(Cl)c6)o5)nc34)c21 ZINC000013644074 555549675 /nfs/dbraw/zinc/54/96/75/555549675.db2.gz BDDGPVWJOHCVRQ-UHFFFAOYSA-N 0 0 497.914 6.626 50 5 JKBARN O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(-c2ccc(Br)cc2)o1 ZINC000009906333 555563208 /nfs/dbraw/zinc/56/32/08/555563208.db2.gz BMUDLHDBPSFPEK-UHFFFAOYSA-N 0 0 470.304 5.993 50 5 JKBARN COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)nc21 ZINC000010010598 555593098 /nfs/dbraw/zinc/59/30/98/555593098.db2.gz KINLMAMEDQZPMN-UHFFFAOYSA-N 0 0 454.316 5.987 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccc(Cl)cc21)Nc1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000010013033 555593618 /nfs/dbraw/zinc/59/36/18/555593618.db2.gz IUXBAJFEWYOIID-UHFFFAOYSA-N 0 0 489.358 6.893 50 5 JKBARN Cc1ccc(-c2ccc(C(=O)Nc3cc(-c4nc5ncccc5o4)ccc3C)o2)c([N+](=O)[O-])c1 ZINC000010035091 555602415 /nfs/dbraw/zinc/60/24/15/555602415.db2.gz OYKLLLYYNIYHFQ-UHFFFAOYSA-N 0 0 454.442 5.927 50 5 JKBARN Cc1ccc(-c2ccc(C(=O)Nc3ccc(Cl)c(-c4nc5ncccc5o4)c3)o2)c([N+](=O)[O-])c1 ZINC000010035090 555602485 /nfs/dbraw/zinc/60/24/85/555602485.db2.gz FDZMAJZHOGWKJM-UHFFFAOYSA-N 0 0 474.860 6.272 50 5 JKBARN CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1 ZINC000010058990 555608649 /nfs/dbraw/zinc/60/86/49/555608649.db2.gz YCDZDIQXEWXQDV-ZSEKCTLFSA-N 0 0 451.548 6.496 50 5 JKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1c1ccccc1 ZINC000010059782 555610775 /nfs/dbraw/zinc/61/07/75/555610775.db2.gz ICNKPEAPFTZAJC-LEWJYISDSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1c1ccc(Cl)cc1 ZINC000010059810 555610825 /nfs/dbraw/zinc/61/08/25/555610825.db2.gz OCHHDOHLDBNZDH-FCHUYYIVSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])N1c2ncnn2[C@H](c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 ZINC000010059807 555610849 /nfs/dbraw/zinc/61/08/49/555610849.db2.gz OCHHDOHLDBNZDH-YADHBBJMSA-N 0 0 459.893 5.221 50 5 JKBARN COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010060343 555612617 /nfs/dbraw/zinc/61/26/17/555612617.db2.gz GORCOXUIUCBZQZ-XZOQPEGZSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)N(C(=O)c3ccccc3[N+](=O)[O-])c3ncnn32)cc1 ZINC000010060351 555612632 /nfs/dbraw/zinc/61/26/32/555612632.db2.gz MTWYGKOOGMYVIO-PKTZIBPZSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010060344 555612637 /nfs/dbraw/zinc/61/26/37/555612637.db2.gz GORCOXUIUCBZQZ-DHIUTWEWSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)N(C(=O)c3ccccc3[N+](=O)[O-])c3ncnn32)cc1 ZINC000010060354 555612680 /nfs/dbraw/zinc/61/26/80/555612680.db2.gz MTWYGKOOGMYVIO-XZOQPEGZSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccc([C@@H]2C[C@H](c3ccccc3Cl)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010060375 555612923 /nfs/dbraw/zinc/61/29/23/555612923.db2.gz SIRVFMMLQMZYMZ-XZOQPEGZSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccc([C@@H]2C[C@@H](c3ccccc3Cl)n3ncnc3N2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000010060381 555612930 /nfs/dbraw/zinc/61/29/30/555612930.db2.gz RKYVVSWTFBZVLV-GOTSBHOMSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccc([C@H]2C[C@H](c3ccccc3Cl)n3ncnc3N2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000010060380 555612935 /nfs/dbraw/zinc/61/29/35/555612935.db2.gz RKYVVSWTFBZVLV-DHIUTWEWSA-N 0 0 489.919 5.230 50 5 JKBARN O=C(CCc1ncc(-c2ccccc2Cl)o1)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000010077734 555615743 /nfs/dbraw/zinc/61/57/43/555615743.db2.gz BVKPEFSKNDHAQL-UHFFFAOYSA-N 0 0 482.846 5.083 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 ZINC000013787250 555619701 /nfs/dbraw/zinc/61/97/01/555619701.db2.gz GTIWCDBYJAWIOT-XXBNENTESA-N 0 0 494.301 5.328 50 5 JKBARN CC(=O)N1N=C(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013799816 555620763 /nfs/dbraw/zinc/62/07/63/555620763.db2.gz MOXYSYPFSHQBRA-QHCPKHFHSA-N 0 0 486.915 5.454 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000013805041 555622964 /nfs/dbraw/zinc/62/29/64/555622964.db2.gz DBBQJJJRVZFRHU-DSNGMDLFSA-N 0 0 499.910 5.453 50 5 JKBARN O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000020076040 555628463 /nfs/dbraw/zinc/62/84/63/555628463.db2.gz ARVFTLBTUQEKDU-UHFFFAOYSA-N 0 0 486.918 6.170 50 5 JKBARN Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)C[C@@H]1C ZINC000020076590 555628580 /nfs/dbraw/zinc/62/85/80/555628580.db2.gz CONGFKLDVHXNQW-ZDUSSCGKSA-N 0 0 475.332 5.216 50 5 JKBARN O=C(Nc1cccc(-c2nc3c(ccc4ccccc34)o2)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000013839324 555630940 /nfs/dbraw/zinc/63/09/40/555630940.db2.gz LAOHMPAFNHQKDS-UHFFFAOYSA-N 0 0 475.460 7.069 50 5 JKBARN CCCCCn1c(=O)c2ccc(C(=O)N3CCCC3)cc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000020102139 555634543 /nfs/dbraw/zinc/63/45/43/555634543.db2.gz YKLGNUABABFUPX-UHFFFAOYSA-N 0 0 480.590 5.023 50 5 JKBARN CCOc1ccc2nc(N(Cc3ccccn3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000010187629 555643849 /nfs/dbraw/zinc/64/38/49/555643849.db2.gz VQLCZIHAYXWFOP-MDWZMJQESA-N 0 0 460.515 5.245 50 5 JKBARN COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc21 ZINC000010187693 555643865 /nfs/dbraw/zinc/64/38/65/555643865.db2.gz VYLZVNAEGLFING-UKTHLTGXSA-N 0 0 460.515 5.163 50 5 JKBARN COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)c3cc([N+](=O)[O-])ccc3Cl)nc21 ZINC000010187681 555643898 /nfs/dbraw/zinc/64/38/98/555643898.db2.gz RNAAKIOIRXHDDE-UHFFFAOYSA-N 0 0 484.921 5.117 50 5 JKBARN O=C(CSc1ccc(F)cc1)N(Cc1cccnc1)c1nc2ccc([N+](=O)[O-])cc2s1 ZINC000010187730 555644143 /nfs/dbraw/zinc/64/41/43/555644143.db2.gz QKIQKWTWSGZGBB-UHFFFAOYSA-N 0 0 454.508 5.064 50 5 JKBARN O=C(CCCSc1ccc(F)cc1)N(Cc1ccccn1)c1nc2ccc([N+](=O)[O-])cc2s1 ZINC000010218151 555650405 /nfs/dbraw/zinc/65/04/05/555650405.db2.gz IZJJNPLHHPTMSM-UHFFFAOYSA-N 0 0 482.562 5.844 50 5 JKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 ZINC000013940430 555650969 /nfs/dbraw/zinc/65/09/69/555650969.db2.gz LBYINOQZSAXNKO-HRBYOKDJSA-N 0 0 471.944 6.685 50 5 JKBARN CCc1ccc(-n2nc3ccc(NC(=O)c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000013946246 555658042 /nfs/dbraw/zinc/65/80/42/555658042.db2.gz KNFAQZLDRFMBLH-UHFFFAOYSA-N 0 0 484.560 5.380 50 5 JKBARN O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000013946344 555658421 /nfs/dbraw/zinc/65/84/21/555658421.db2.gz PSWWXIWOXLYZIK-UHFFFAOYSA-N 0 0 460.833 5.964 50 5 JKBARN O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000013946316 555658460 /nfs/dbraw/zinc/65/84/60/555658460.db2.gz NGCUTVOLPLVJSQ-UHFFFAOYSA-N 0 0 473.352 5.333 50 5 JKBARN Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(=O)Nc4cccc([N+](=O)[O-])c4)c(N)c32)cc1C ZINC000013959887 555663019 /nfs/dbraw/zinc/66/30/19/555663019.db2.gz GRBYOEIIVXYYRA-UHFFFAOYSA-N 0 0 486.475 6.342 50 5 JKBARN Cc1cc([N+](=O)[O-])nn1Cn1nc(-c2ccc(F)cc2)c(Br)c1-c1ccc(F)cc1 ZINC000013960768 555664658 /nfs/dbraw/zinc/66/46/58/555664658.db2.gz LBAIPPOFUVIFTK-UHFFFAOYSA-N 0 0 474.265 5.177 50 5 JKBARN O=[N+]([O-])c1cccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)c1 ZINC000013960811 555664897 /nfs/dbraw/zinc/66/48/97/555664897.db2.gz OUKKKWOHTBAADV-UHFFFAOYSA-N 0 0 493.177 7.787 50 5 JKBARN C[C@@H](Oc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)Nc1ccc(Br)cc1 ZINC000014185380 555726719 /nfs/dbraw/zinc/72/67/19/555726719.db2.gz JCUAYKFREUQZNQ-CQSZACIVSA-N 0 0 484.306 5.016 50 5 JKBARN COc1ccc(-c2csc(N3N=C(c4cccc([N+](=O)[O-])c4)C[C@H]3c3ccc(F)cc3)n2)cc1F ZINC000020258727 555744398 /nfs/dbraw/zinc/74/43/98/555744398.db2.gz LOLDDEYFIOEOOA-QHCPKHFHSA-N 0 0 492.507 6.361 50 5 JKBARN COc1ccc(-c2csc(N3N=C(c4cccc([N+](=O)[O-])c4)C[C@@H]3c3ccc(F)cc3)n2)cc1F ZINC000020258725 555744426 /nfs/dbraw/zinc/74/44/26/555744426.db2.gz LOLDDEYFIOEOOA-HSZRJFAPSA-N 0 0 492.507 6.361 50 5 JKBARN CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)CCc1ncc(-c2ccc(Cl)cc2Cl)o1 ZINC000010904812 555746373 /nfs/dbraw/zinc/74/63/73/555746373.db2.gz ADFBQKDIYHVAIM-UHFFFAOYSA-N 0 0 468.724 5.801 50 5 JKBARN C[C@@H](OC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)Nc1ccc(Cl)cc1Cl ZINC000011276502 555770439 /nfs/dbraw/zinc/77/04/39/555770439.db2.gz TXKGFBRPBLWDOO-CQSZACIVSA-N 0 0 469.324 5.032 50 5 JKBARN Cc1ccc2oc(-c3cc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)ccc3Cl)nc2c1 ZINC000014277809 555786833 /nfs/dbraw/zinc/78/68/33/555786833.db2.gz JFTWYYGGFWNMPZ-UHFFFAOYSA-N 0 0 492.919 5.454 50 5 JKBARN CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000011614322 555790687 /nfs/dbraw/zinc/79/06/87/555790687.db2.gz OBLXETFMZMABFM-QFIPXVFZSA-N 0 0 499.504 5.459 50 5 JKBARN O=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000011617445 555792854 /nfs/dbraw/zinc/79/28/54/555792854.db2.gz NYCSESKKKMYITP-UHFFFAOYSA-N 0 0 451.891 6.416 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCc1cc(=O)oc2cc(C)c(C)cc12 ZINC000014357455 555797010 /nfs/dbraw/zinc/79/70/10/555797010.db2.gz ZJKHNNDOUSOWMM-UHFFFAOYSA-N 0 0 487.537 5.958 50 5 JKBARN COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc43)nc21 ZINC000011666979 555797611 /nfs/dbraw/zinc/79/76/11/555797611.db2.gz DYBTULHSXWDCDI-UHFFFAOYSA-N 0 0 456.483 5.681 50 5 JKBARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000014358835 555797700 /nfs/dbraw/zinc/79/77/00/555797700.db2.gz CQYCRKAJMHSQCH-CMDGGOBGSA-N 0 0 489.509 5.132 50 5 JKBARN Cc1ccc(Cn2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2Cl)c3=O)cc1 ZINC000011691957 555800968 /nfs/dbraw/zinc/80/09/68/555800968.db2.gz RHPNNPVEGKOKPX-UHFFFAOYSA-N 0 0 465.944 5.353 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1Cl)CC2 ZINC000011726266 555806305 /nfs/dbraw/zinc/80/63/05/555806305.db2.gz GSASFJNEUPXTAA-JOCHJYFZSA-N 0 0 482.920 5.084 50 5 JKBARN CC[C@H](C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000011726264 555806309 /nfs/dbraw/zinc/80/63/09/555806309.db2.gz FGZCBBLIVQSFTQ-UKILVPOCSA-N 0 0 490.556 5.311 50 5 JKBARN CCCc1ccc(C(=O)N2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)cc1 ZINC000020562482 555813551 /nfs/dbraw/zinc/81/35/51/555813551.db2.gz PTOZPBOBYFWYNC-UHFFFAOYSA-N 0 0 471.966 5.014 50 5 JKBARN CCNC(=O)c1cccc(NC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])c(OC)c2)c1 ZINC000014573016 555835041 /nfs/dbraw/zinc/83/50/41/555835041.db2.gz MNCUNYMNDAPXAJ-UHFFFAOYSA-N 0 0 469.881 5.051 50 5 JKBARN Cc1ccc2oc(=O)c3c(-c4ccc(C(C)(C)C)cc4)nc4c(sc5nc(C)cc(C)c54)c3c2c1 ZINC000011865380 555839895 /nfs/dbraw/zinc/83/98/95/555839895.db2.gz FJZNHCGZUIRXAK-UHFFFAOYSA-N 0 0 478.617 7.994 50 5 JKBARN CCc1ccc2oc(=O)c3c(-c4ccc(OC)c(OC)c4)nc4c5ccccc5oc4c3c2c1 ZINC000011865274 555839956 /nfs/dbraw/zinc/83/99/56/555839956.db2.gz BOIBICJHQKZCBV-UHFFFAOYSA-N 0 0 451.478 6.487 50 5 JKBARN Cc1c(OC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)ccc2c3ccccc3c(=O)oc12 ZINC000011865702 555840848 /nfs/dbraw/zinc/84/08/48/555840848.db2.gz NGVWDPWLFBEVTJ-QHCPKHFHSA-N 0 0 459.498 5.111 50 5 JKBARN CCCCCCc1cc2c(cc1OCc1cc([N+](=O)[O-])ccc1OC)oc(=O)c1c2CCCC1 ZINC000011866668 555842145 /nfs/dbraw/zinc/84/21/45/555842145.db2.gz CUZHDBQHNSRRHH-UHFFFAOYSA-N 0 0 465.546 6.290 50 5 JKBARN CCCCCOc1ccc(Nc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@@H]4C3=O)cc2[N+](=O)[O-])cc1 ZINC000020739783 555847669 /nfs/dbraw/zinc/84/76/69/555847669.db2.gz WIXZLZUOPBNDOB-WTOYTKOKSA-N 0 0 465.550 5.833 50 5 JKBARN COc1ccccc1N(Cc1cc(-c2ccccc2)on1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000021585295 555852851 /nfs/dbraw/zinc/85/28/51/555852851.db2.gz FAGICXQMULSAAR-UHFFFAOYSA-N 0 0 499.932 5.307 50 5 JKBARN COc1ccc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000022063845 555868564 /nfs/dbraw/zinc/86/85/64/555868564.db2.gz VTPNGGZMBMWIOZ-UHFFFAOYSA-N 0 0 482.323 6.686 50 5 JKBARN CC[C@@H](NS(=O)(=O)c1ccc2oc3cc([N+](=O)[O-])ccc3c2c1)c1cc(Cl)ccc1Cl ZINC000015083439 555873900 /nfs/dbraw/zinc/87/39/00/555873900.db2.gz YJUVBDDCIAUMGR-LJQANCHMSA-N 0 0 479.341 6.231 50 5 JKBARN O=C(Nc1ccccc1I)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000012042197 555894719 /nfs/dbraw/zinc/89/47/19/555894719.db2.gz FNWYPIKUTMGVHW-UHFFFAOYSA-N 0 0 468.634 5.365 50 5 JKBARN CCCC(=O)Oc1ccc(-c2nc3ccc4ccccc4c3c3c2C(=O)c2ccccc2-3)cc1OCC ZINC000015319493 555897199 /nfs/dbraw/zinc/89/71/99/555897199.db2.gz KBOAADCMYUOTMZ-UHFFFAOYSA-N 0 0 487.555 7.371 50 5 JKBARN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1 ZINC000015549252 555915030 /nfs/dbraw/zinc/91/50/30/555915030.db2.gz RXPIEJMUNXPNSN-ZDUSSCGKSA-N 0 0 454.939 5.406 50 5 JKBARN O=C(CSc1nc2ccccc2nc1-c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012138984 555915926 /nfs/dbraw/zinc/91/59/26/555915926.db2.gz ZBFYINBYOUURQC-UHFFFAOYSA-N 0 0 450.907 5.589 50 5 JKBARN O=C(c1ccco1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000015659073 555922368 /nfs/dbraw/zinc/92/23/68/555922368.db2.gz MAXCGEGAVSAXDP-JMAOXEMGSA-N 0 0 472.457 5.533 50 5 JKBARN O=C(c1ccco1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000015659075 555922525 /nfs/dbraw/zinc/92/25/25/555922525.db2.gz MAXCGEGAVSAXDP-DTKUHUSLSA-N 0 0 472.457 5.533 50 5 JKBARN Cc1ccc(NCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2-c2ccccc2C)cc1 ZINC000022409586 555930150 /nfs/dbraw/zinc/93/01/50/555930150.db2.gz NBCDFLKFXFANAW-UHFFFAOYSA-N 0 0 473.558 5.379 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)cc1 ZINC000012194391 555940650 /nfs/dbraw/zinc/94/06/50/555940650.db2.gz IWOLFXCPYWYLEW-XLIONFOSSA-N 0 0 456.321 5.661 50 5 JKBARN CCc1ccc(NC(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccccc2OC)cc1 ZINC000012311404 555949614 /nfs/dbraw/zinc/94/96/14/555949614.db2.gz AFDABLMNLUTDTD-UHFFFAOYSA-N 0 0 462.531 5.236 50 5 JKBARN CCOc1ccc(N2C(=O)c3ccccc3C(=CNc3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000012311919 555950528 /nfs/dbraw/zinc/95/05/28/555950528.db2.gz GZPRXIRDYWWBOC-ZHZULCJRSA-N 0 0 463.877 5.287 50 5 JKBARN CC1(C)c2ccccc2N(Cc2ccccc2)[C@]12C=Nc1c(ccc3cc4ccccc4cc31)O2 ZINC000012321561 555951770 /nfs/dbraw/zinc/95/17/70/555951770.db2.gz AIVCYTIEBTYOHM-YTTGMZPUSA-N 0 0 454.573 7.782 50 5 JKBARN Nc1c(C(=O)Nc2ccc(Cl)cc2Cl)c2ccccn2c1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000012342140 555954571 /nfs/dbraw/zinc/95/45/71/555954571.db2.gz DVJGNONNVAYKMY-UHFFFAOYSA-N 0 0 469.284 5.220 50 5 JKBARN O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O ZINC000012366845 555960162 /nfs/dbraw/zinc/96/01/62/555960162.db2.gz CIBOHHIKWXKOCB-UHFFFAOYSA-N 0 0 491.765 5.639 50 5 JKBARN Cc1cc(-c2nnc(CSc3nnc(NC(=O)c4ccc(Cl)s4)s3)o2)ccc1[N+](=O)[O-] ZINC000012368205 555960712 /nfs/dbraw/zinc/96/07/12/555960712.db2.gz XXFNYAUYUQKJQB-UHFFFAOYSA-N 0 0 494.967 5.064 50 5 JKBARN O=C(Nc1ccccc1SCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(Cl)cc1 ZINC000012369059 555961060 /nfs/dbraw/zinc/96/10/60/555961060.db2.gz MGGVYKGNZZDZGC-UHFFFAOYSA-N 0 0 456.907 5.659 50 5 JKBARN CC(=O)Nc1ccccc1Sc1ccc([N+](=O)[O-])c(Sc2ccccc2NC(C)=O)n1 ZINC000012369243 555961322 /nfs/dbraw/zinc/96/13/22/555961322.db2.gz NOHJCVPQWXWIIV-UHFFFAOYSA-N 0 0 454.533 5.209 50 5 JKBARN O=C1C[C@@H](c2ccc(OCc3ccccc3F)cc2)c2c(n[nH]c2-c2cccc([N+](=O)[O-])c2)O1 ZINC000012375553 555962581 /nfs/dbraw/zinc/96/25/81/555962581.db2.gz WKVBJQZOKDTWMH-FQEVSTJZSA-N 0 0 459.433 5.144 50 5 JKBARN O=[N+]([O-])c1cccc(-c2nnc(-c3cn(-c4ccccc4)nc3C34CC5CC(CC(C5)C3)C4)o2)c1 ZINC000012377154 555965451 /nfs/dbraw/zinc/96/54/51/555965451.db2.gz LKMAKAZYDJZGCK-UHFFFAOYSA-N 0 0 467.529 5.965 50 5 JKBARN CC(C)Cc1ccc([C@H](C)C(=O)Nc2ccc3sc4ccc(Cl)cc4c(=O)c3c2)cc1 ZINC000012401526 555975652 /nfs/dbraw/zinc/97/56/52/555975652.db2.gz ITDRAHGUNMJBNK-INIZCTEOSA-N 0 0 450.003 7.009 50 5 JKBARN COc1ccc(NC(=O)c2cc([N+](=O)[O-])cc3c2C=Cc2cc(Cl)cc(Cl)c2O3)cc1 ZINC000012420971 555978196 /nfs/dbraw/zinc/97/81/96/555978196.db2.gz CKVLKZFQJFSZAG-UHFFFAOYSA-N 0 0 457.269 6.439 50 5 JKBARN CCN(CC)c1cccc(O[P@](=Nc2ccccc2[N+](=O)[O-])(c2ccc(C)o2)C(C)(C)C)c1 ZINC000012491904 555988997 /nfs/dbraw/zinc/98/89/97/555988997.db2.gz BBAQMEQDCBNJBZ-MGBGTMOVSA-N 0 0 469.522 7.293 50 5 JKBARN CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(N4CCC[C@H](C)C4)c([N+](=O)[O-])c3)n2)cc1 ZINC000012516350 555991542 /nfs/dbraw/zinc/99/15/42/555991542.db2.gz VBHBWIAUVVGNQF-HNNXBMFYSA-N 0 0 479.562 5.165 50 5 JKBARN C[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000012524975 555994026 /nfs/dbraw/zinc/99/40/26/555994026.db2.gz GPSXUODMJRQHKW-HXUWFJFHSA-N 0 0 495.535 6.058 50 5 JKBARN O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000012527031 555995396 /nfs/dbraw/zinc/99/53/96/555995396.db2.gz ZFKCWHABZUPSQT-UHFFFAOYSA-N 0 0 482.846 5.083 50 5 JKBARN Cc1ccc(C2=NN(C(=O)CSc3nc4ccc([N+](=O)[O-])cc4s3)[C@H](c3ccco3)C2)cc1 ZINC000012532834 556004253 /nfs/dbraw/zinc/00/42/53/556004253.db2.gz POCUQAFHQHXBJI-IBGZPJMESA-N 0 0 478.555 5.576 50 5 JKBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2OCc2csc(COc3ccc(F)cc3)n2)cc1 ZINC000023077918 556005435 /nfs/dbraw/zinc/00/54/35/556005435.db2.gz FBKIPNSGLJJCLU-UHFFFAOYSA-N 0 0 466.490 6.024 50 5 JKBARN O=C(CCSc1nc2ccccc2c2nc3ccccc3n21)N1CCN(c2ccc(F)cc2)CC1 ZINC000012535006 556007489 /nfs/dbraw/zinc/00/74/89/556007489.db2.gz SEGJEPNQDQLKCP-UHFFFAOYSA-N 0 0 485.588 5.006 50 5 JKBARN Cc1ccc(-c2noc([C@H](C)N3CCN(c4ccc(C(=O)c5ccccc5)cc4[N+](=O)[O-])CC3)n2)cc1 ZINC000012536545 556009597 /nfs/dbraw/zinc/00/95/97/556009597.db2.gz QINGFPFCAGDSGR-FQEVSTJZSA-N 0 0 497.555 5.067 50 5 JKBARN Cc1ccc(-c2noc([C@@H](C)N3CCN(c4ccc(C(=O)c5ccccc5)cc4[N+](=O)[O-])CC3)n2)cc1 ZINC000012536544 556009610 /nfs/dbraw/zinc/00/96/10/556009610.db2.gz QINGFPFCAGDSGR-HXUWFJFHSA-N 0 0 497.555 5.067 50 5 JKBARN COc1cccc(N(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2nc3ccccc3s2)c1 ZINC000012537780 556010848 /nfs/dbraw/zinc/01/08/48/556010848.db2.gz KJKIONBTQZKPAQ-UHFFFAOYSA-N 0 0 474.542 5.792 50 5 JKBARN COc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000012540606 556014226 /nfs/dbraw/zinc/01/42/26/556014226.db2.gz MAGNJICIIGTMDB-UHFFFAOYSA-N 0 0 497.916 5.329 50 5 JKBARN Cc1ccc(-n2c(SCC(=O)Nc3cc(C)c(C)cc3[N+](=O)[O-])nc3ccccc3c2=O)c(C)c1 ZINC000012540915 556014615 /nfs/dbraw/zinc/01/46/15/556014615.db2.gz LRZWDWMBFBXLLC-UHFFFAOYSA-N 0 0 488.569 5.258 50 5 JKBARN CCn1c2ccccc2c2cc(NC(=O)Cn3c4ccccc4c(=O)c4cc(C)ccc43)ccc21 ZINC000015828386 556015800 /nfs/dbraw/zinc/01/58/00/556015800.db2.gz CUQSHFCMLKKSMX-UHFFFAOYSA-N 0 0 459.549 6.230 50 5 JKBARN CN(C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1)C1CCCCC1 ZINC000012542889 556018452 /nfs/dbraw/zinc/01/84/52/556018452.db2.gz DYQJIGCDXPENBD-UHFFFAOYSA-N 0 0 492.523 5.836 50 5 JKBARN COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000015838208 556021553 /nfs/dbraw/zinc/02/15/53/556021553.db2.gz FBVNUXKVTFQHNN-UHFFFAOYSA-N 0 0 460.877 5.633 50 5 JKBARN CC(C)N(Cc1ccccc1)C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1 ZINC000012546452 556022250 /nfs/dbraw/zinc/02/22/50/556022250.db2.gz LUUUXKCUSNOKBD-UHFFFAOYSA-N 0 0 460.559 5.463 50 5 JKBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1)N1CCCCCC1 ZINC000012546512 556022497 /nfs/dbraw/zinc/02/24/97/556022497.db2.gz DRULHDOTBASCTB-UHFFFAOYSA-N 0 0 478.496 5.447 50 5 JKBARN C[C@@H]1CSC(N(C(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c2ccc(Cl)cc2)=N1 ZINC000012547007 556023456 /nfs/dbraw/zinc/02/34/56/556023456.db2.gz XLHREBPGUOEHEM-MRXNPFEDSA-N 0 0 472.998 5.623 50 5 JKBARN O=C(c1oc2ccccc2c1CSCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012546986 556023489 /nfs/dbraw/zinc/02/34/89/556023489.db2.gz LEWQCEDUOCJISY-UHFFFAOYSA-N 0 0 487.581 5.737 50 5 JKBARN C[C@H]1CSC(N(C(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c2ccc(Cl)cc2)=N1 ZINC000012547006 556023491 /nfs/dbraw/zinc/02/34/91/556023491.db2.gz XLHREBPGUOEHEM-INIZCTEOSA-N 0 0 472.998 5.623 50 5 JKBARN COc1ccccc1N(C(=O)c1cc2ccccc2o1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000012549134 556028219 /nfs/dbraw/zinc/02/82/19/556028219.db2.gz VRLKVIDTCDSYNK-UHFFFAOYSA-N 0 0 471.494 6.452 50 5 JKBARN Cc1nc(N2CCCCC2)sc1C(=O)c1ccc(Oc2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000012551190 556032638 /nfs/dbraw/zinc/03/26/38/556032638.db2.gz CRCRLKIVUOCHMA-UHFFFAOYSA-N 0 0 499.592 7.040 50 5 JKBARN Cc1ccc(NC(=O)[C@@H](OC(=O)c2cc3c(s2)CCCCC3)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012551374 556033270 /nfs/dbraw/zinc/03/32/70/556033270.db2.gz UXVNJJFKDBEQJB-QHCPKHFHSA-N 0 0 464.543 5.770 50 5 JKBARN COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccc([N+](=O)[O-])o2)[C@H]3c2ccc(OC)cc2)cc1 ZINC000012560062 556051460 /nfs/dbraw/zinc/05/14/60/556051460.db2.gz UFCFKLZZPZKKNA-YFOIRRMSSA-N 0 0 487.512 5.642 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)c1ccccc1Cl ZINC000012560875 556053308 /nfs/dbraw/zinc/05/33/08/556053308.db2.gz XAYSZVNHVPTEDE-UHFFFAOYSA-N 0 0 453.907 5.571 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc21 ZINC000012561240 556054438 /nfs/dbraw/zinc/05/44/38/556054438.db2.gz QXLZYJYDQQRWMP-UHFFFAOYSA-N 0 0 489.484 5.097 50 5 JKBARN Cc1ccc(O[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c([N+](=O)[O-])n1 ZINC000012563227 556058030 /nfs/dbraw/zinc/05/80/30/556058030.db2.gz KUCLHEKJRAKTBB-GOSISDBHSA-N 0 0 465.815 5.729 50 5 JKBARN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2cccc(Oc3ccc(Cl)cc3)c2)NC(=O)N1 ZINC000012564458 556060419 /nfs/dbraw/zinc/06/04/19/556060419.db2.gz JIDAWNNTCFCXDX-QFIPXVFZSA-N 0 0 478.892 5.307 50 5 JKBARN Cc1nc2sccn2c1-c1nc(-c2cccc([N+](=O)[O-])c2)c(C(=O)c2ccc(F)c(F)c2)s1 ZINC000012564583 556060606 /nfs/dbraw/zinc/06/06/06/556060606.db2.gz IOQRNTQCKYSTPJ-UHFFFAOYSA-N 0 0 482.493 5.912 50 5 JKBARN COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1 ZINC000012566253 556063826 /nfs/dbraw/zinc/06/38/26/556063826.db2.gz AKHYJBYGKOYCJC-UHFFFAOYSA-N 0 0 482.418 5.727 50 5 JKBARN COc1ccc(NC(=O)c2ccc(COc3ccccc3Br)cc2)c([N+](=O)[O-])c1 ZINC000015931492 556070424 /nfs/dbraw/zinc/07/04/24/556070424.db2.gz QOFLBIDMYRIJRL-UHFFFAOYSA-N 0 0 457.280 5.197 50 5 JKBARN Cc1ccc([P@](=Nc2ccc([N+](=O)[O-])cc2Br)(Oc2ccccc2)C(C)(C)C)o1 ZINC000012575384 556075221 /nfs/dbraw/zinc/07/52/21/556075221.db2.gz WNRJCVKYSOLLTD-LJAQVGFWSA-N 0 0 477.295 7.209 50 5 JKBARN Cc1ccc([P@@](=Nc2ccc([N+](=O)[O-])cc2Br)(Oc2ccccc2)C(C)(C)C)o1 ZINC000012575391 556075292 /nfs/dbraw/zinc/07/52/92/556075292.db2.gz WNRJCVKYSOLLTD-GDLZYMKVSA-N 0 0 477.295 7.209 50 5 JKBARN CC(C)(C)P(=NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)(N1CCCCC1)N1CCCCC1 ZINC000012575292 556075345 /nfs/dbraw/zinc/07/53/45/556075345.db2.gz MQZRGHCNDWFHKY-UHFFFAOYSA-N 0 0 465.491 5.445 50 5 JKBARN CC(C)(C)c1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OCc2ccccc2)cc1 ZINC000015944873 556080943 /nfs/dbraw/zinc/08/09/43/556080943.db2.gz DPKIBJQKULTZFP-ULJHMMPZSA-N 0 0 458.514 5.407 50 5 JKBARN CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cccc([N+](=O)[O-])c4)o2)N3)C1 ZINC000015945201 556081267 /nfs/dbraw/zinc/08/12/67/556081267.db2.gz SCHQUSPABOHNEB-SPLOXXLWSA-N 0 0 451.548 5.921 50 5 JKBARN Cn1ccnc1[C@H](NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)c1ccccc1 ZINC000023774357 556087998 /nfs/dbraw/zinc/08/79/98/556087998.db2.gz PTJSSIYFHPIXKZ-JOCHJYFZSA-N 0 0 462.893 5.293 50 5 JKBARN C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)cc2[N+](=O)[O-])C1 ZINC000012600082 556090030 /nfs/dbraw/zinc/09/00/30/556090030.db2.gz OOYAQZXLNSFEJO-VXGBXAGGSA-N 0 0 456.757 6.290 50 5 JKBARN C[C@H]1C[C@H](C)CN(c2ccc(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)cc2[N+](=O)[O-])C1 ZINC000012600088 556090038 /nfs/dbraw/zinc/09/00/38/556090038.db2.gz OOYAQZXLNSFEJO-RYUDHWBXSA-N 0 0 456.757 6.290 50 5 JKBARN CN1CCN(c2ccc(C(=O)c3c(-c4ccc(Cl)cc4)cc4ccccn43)cc2[N+](=O)[O-])CC1 ZINC000012633151 556093707 /nfs/dbraw/zinc/09/37/07/556093707.db2.gz AUTZQIYKLDSODE-UHFFFAOYSA-N 0 0 474.948 5.151 50 5 JKBARN Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)cc1[N+](=O)[O-] ZINC000012634091 556094016 /nfs/dbraw/zinc/09/40/16/556094016.db2.gz YVCHSSLGNJFROD-NTUHNPAUSA-N 0 0 471.922 5.009 50 5 JKBARN CCCCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1 ZINC000012633980 556094038 /nfs/dbraw/zinc/09/40/38/556094038.db2.gz BYHPAMANVXFJGX-UHFFFAOYSA-N 0 0 454.523 5.089 50 5 JKBARN O=C(CSCc1cccc([N+](=O)[O-])c1)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000012634903 556094052 /nfs/dbraw/zinc/09/40/52/556094052.db2.gz ULFXBWKVXYTGIN-UHFFFAOYSA-N 0 0 468.594 5.965 50 5 JKBARN Cc1ccc(NC(=O)[C@H](OC(=O)c2c3ccccc3nc3c2CCCC3)c2ccccc2)c([N+](=O)[O-])c1 ZINC000015978778 556098534 /nfs/dbraw/zinc/09/85/34/556098534.db2.gz WZZUUDKHLKNPNG-HHHXNRCGSA-N 0 0 495.535 5.867 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](OC(=O)c1cc2ccccc2cc1O)c1ccccc1 ZINC000012659963 556100464 /nfs/dbraw/zinc/10/04/64/556100464.db2.gz IEUAMGLSVXSMTG-HSZRJFAPSA-N 0 0 476.872 5.644 50 5 JKBARN Cc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1 ZINC000012844529 556117148 /nfs/dbraw/zinc/11/71/48/556117148.db2.gz JKDYXMABVJBSPL-UHFFFAOYSA-N 0 0 454.455 5.171 50 5 JKBARN O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(-c2cc3ccccc3oc2=O)cc1 ZINC000012857767 556118382 /nfs/dbraw/zinc/11/83/82/556118382.db2.gz QANBDLRXPKYOKJ-UHFFFAOYSA-N 0 0 469.478 5.744 50 5 JKBARN C[C@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1)C12CC3CC(CC(C3)C1)C2 ZINC000016043480 556122771 /nfs/dbraw/zinc/12/27/71/556122771.db2.gz UTQXNBDPIDAIPX-AWYKWWOESA-N 0 0 494.613 5.624 50 5 JKBARN O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 ZINC000016044797 556125471 /nfs/dbraw/zinc/12/54/71/556125471.db2.gz DODZCJGXLKYLIV-UHFFFAOYSA-N 0 0 495.988 6.278 50 5 JKBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccc(OC(F)F)c(Cc2ccccc2)c1 ZINC000016297898 556134365 /nfs/dbraw/zinc/13/43/65/556134365.db2.gz YTYKHIWWDJFEMF-UHFFFAOYSA-N 0 0 497.454 5.114 50 5 JKBARN COc1ccc(NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2N2CCCCC2)cc1 ZINC000016400925 556138051 /nfs/dbraw/zinc/13/80/51/556138051.db2.gz WGCYYCWZZQGBFA-UHFFFAOYSA-N 0 0 474.517 5.098 50 5 JKBARN O=C(Nc1ccccc1C(=O)OCc1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1Cl ZINC000024733778 556147370 /nfs/dbraw/zinc/14/73/70/556147370.db2.gz MMJHJPUIGYXHEC-UHFFFAOYSA-N 0 0 467.890 5.467 50 5 JKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC ZINC000016671720 556150038 /nfs/dbraw/zinc/15/00/38/556150038.db2.gz CLCNUKNMMWZQBK-FQEVSTJZSA-N 0 0 492.582 6.153 50 5 JKBARN O=C(/C(=C/c1ccc(F)cc1)c1cccs1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000024762774 556152167 /nfs/dbraw/zinc/15/21/67/556152167.db2.gz XHHKWGRJXXTJHC-LTGZKZEYSA-N 0 0 488.544 5.233 50 5 JKBARN CN(Cc1ccccc1C(F)(F)F)C(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000024761979 556152194 /nfs/dbraw/zinc/15/21/94/556152194.db2.gz IUIDPQMXIXMGFF-UHFFFAOYSA-N 0 0 491.853 5.792 50 5 JKBARN O=C(OCc1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1 ZINC000012961432 556162931 /nfs/dbraw/zinc/16/29/31/556162931.db2.gz NGELKTKSYURWSD-UHFFFAOYSA-N 0 0 490.484 6.732 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000025023588 556172488 /nfs/dbraw/zinc/17/24/88/556172488.db2.gz WSLALUCWQBIUQK-SFHVURJKSA-N 0 0 453.567 5.171 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)CC1CCCCC1)CC2 ZINC000016943895 556181934 /nfs/dbraw/zinc/18/19/34/556181934.db2.gz OEWLETFHPZWJQP-HSZRJFAPSA-N 0 0 468.550 5.087 50 5 JKBARN COc1cc([C@@H]2CC(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc3S2)cc(OC)c1OC ZINC000016943642 556181966 /nfs/dbraw/zinc/18/19/66/556181966.db2.gz PGUUIZOOXWWHFT-QHCPKHFHSA-N 0 0 480.542 5.391 50 5 JKBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cc(-c2ccc(Cl)s2)nc2ccccc21 ZINC000025389383 556211573 /nfs/dbraw/zinc/21/15/73/556211573.db2.gz GYVKSJMONPLBQF-UHFFFAOYSA-N 0 0 497.959 7.233 50 5 JKBARN O=C(COC(=O)c1cc(-c2cccc3ccccc32)nc2ccccc21)Nc1cc([N+](=O)[O-])ccc1F ZINC000025389568 556211607 /nfs/dbraw/zinc/21/16/07/556211607.db2.gz PWMKCNZNAKLCPL-UHFFFAOYSA-N 0 0 495.466 5.898 50 5 JKBARN Cc1cc(SCC(=O)OCc2cc(=O)oc3ccc4ccccc4c23)c(C)cc1Br ZINC000025390173 556211824 /nfs/dbraw/zinc/21/18/24/556211824.db2.gz AYXSSEVUDCKFFK-UHFFFAOYSA-N 0 0 483.383 6.161 50 5 JKBARN Cc1ccc(-c2nc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)sc2-c2ccccc2)cc1 ZINC000017051309 556212353 /nfs/dbraw/zinc/21/23/53/556212353.db2.gz SFQQVIWNUGNXQG-UHFFFAOYSA-N 0 0 471.563 7.161 50 5 JKBARN O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000025392782 556212765 /nfs/dbraw/zinc/21/27/65/556212765.db2.gz SZWBSSNWJIUJDQ-UHFFFAOYSA-N 0 0 461.562 5.152 50 5 JKBARN O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000025423109 556214375 /nfs/dbraw/zinc/21/43/75/556214375.db2.gz CREYUTCVDDPSSE-LJQANCHMSA-N 0 0 488.283 5.029 50 5 JKBARN CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3ccc4ccccc4c3)cc12 ZINC000025576145 556222892 /nfs/dbraw/zinc/22/28/92/556222892.db2.gz HYJWPZBCFYSMQE-UHFFFAOYSA-N 0 0 465.465 5.470 50 5 JKBARN CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3ccc(-c4ccccc4)cc3)cc12 ZINC000025576139 556222935 /nfs/dbraw/zinc/22/29/35/556222935.db2.gz NQZUOOUETUUWOO-UHFFFAOYSA-N 0 0 491.503 5.984 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c1 ZINC000025577061 556223458 /nfs/dbraw/zinc/22/34/58/556223458.db2.gz VSKQRNGGDJUYNI-AOYPEHQESA-N 0 0 455.901 6.644 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000025577049 556223496 /nfs/dbraw/zinc/22/34/96/556223496.db2.gz MRKKITPQJQBXCT-AOYPEHQESA-N 0 0 455.901 6.644 50 5 JKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025577559 556223732 /nfs/dbraw/zinc/22/37/32/556223732.db2.gz ZWDCVCPCVGQKMC-VPUSJEBWSA-N 0 0 469.928 6.818 50 5 JKBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1 ZINC000025578008 556224046 /nfs/dbraw/zinc/22/40/46/556224046.db2.gz QLBNYRZUJAPKKU-MDWZMJQESA-N 0 0 497.381 6.131 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000025579122 556224657 /nfs/dbraw/zinc/22/46/57/556224657.db2.gz NCNUXRAGCUBQSX-GBXCKJPGSA-N 0 0 465.893 5.508 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@]3(C)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000025579443 556224934 /nfs/dbraw/zinc/22/49/34/556224934.db2.gz ZZSIJAYJTSXTHO-OFVILXPXSA-N 0 0 479.920 5.682 50 5 JKBARN CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12 ZINC000025584455 556226479 /nfs/dbraw/zinc/22/64/79/556226479.db2.gz AFOORXHLEXMARX-UHFFFAOYSA-N 0 0 497.334 6.153 50 5 JKBARN O=[N+]([O-])c1cc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)ccc1Cl ZINC000025783080 556234692 /nfs/dbraw/zinc/23/46/92/556234692.db2.gz UWCLEAZBNKVCPS-DENIHFKCSA-N 0 0 458.276 6.283 50 5 JKBARN O=[N+]([O-])c1ccc(Cl)c([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)c1 ZINC000025783231 556235089 /nfs/dbraw/zinc/23/50/89/556235089.db2.gz ITPXWRLJBZFUBN-UNMCSNQZSA-N 0 0 484.737 6.253 50 5 JKBARN O=[N+]([O-])c1cc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)ccc1Cl ZINC000025783673 556235404 /nfs/dbraw/zinc/23/54/04/556235404.db2.gz NPRZWWDECYIKJQ-ZEQKJWHPSA-N 0 0 455.901 6.644 50 5 JKBARN O=C(Nc1ccccc1Nc1cc(-c2cccc([N+](=O)[O-])c2)nn1C(=O)c1ccccc1)C(F)(F)F ZINC000013041548 556247143 /nfs/dbraw/zinc/24/71/43/556247143.db2.gz QUFDIHJFGMFGEA-UHFFFAOYSA-N 0 0 495.417 5.391 50 5 JKBARN C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1 ZINC000013058617 556254209 /nfs/dbraw/zinc/25/42/09/556254209.db2.gz AZFPGVXTWWRGIA-WOJBJXKFSA-N 0 0 499.563 5.472 50 5 JKBARN CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCc1c(Cl)cccc1Cl ZINC000013062404 556257525 /nfs/dbraw/zinc/25/75/25/556257525.db2.gz XYTUECNKCKTYQN-KRWDZBQOSA-N 0 0 459.713 5.053 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)N[C@@H](C)c1ccc(Cl)cc1 ZINC000013063148 556259392 /nfs/dbraw/zinc/25/93/92/556259392.db2.gz GJCMWGZOQLHHBR-HNNXBMFYSA-N 0 0 496.976 5.565 50 5 JKBARN C[C@@H](OC(=O)CCCSc1nc2ccccc2s1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000013068542 556264747 /nfs/dbraw/zinc/26/47/47/556264747.db2.gz SZWAMLBDKCTFDC-GFCCVEGCSA-N 0 0 479.967 5.301 50 5 JKBARN CC1=C(C(=O)OC(C)(C)C)C(c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(C(=O)OC(C)(C)C)=C(C)N1 ZINC000026964853 556267214 /nfs/dbraw/zinc/26/72/14/556267214.db2.gz DKOZWAPWDSYKJI-UHFFFAOYSA-N 0 0 496.560 5.773 50 5 JKBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000013076194 556278170 /nfs/dbraw/zinc/27/81/70/556278170.db2.gz UTGCMPGGPNTLPV-UHFFFAOYSA-N 0 0 498.401 5.599 50 5 JKBARN O=C(c1ccc(F)cc1)c1ccc(-c2[nH]c(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccccc2)cc1 ZINC000013081138 556278497 /nfs/dbraw/zinc/27/84/97/556278497.db2.gz HOFIBRSJYAZSHD-UHFFFAOYSA-N 0 0 463.468 6.689 50 5 JKBARN O=C(Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1Br)c1ccccc1 ZINC000027519627 556283140 /nfs/dbraw/zinc/28/31/40/556283140.db2.gz ILTIFXUMKNYPSH-UHFFFAOYSA-N 0 0 474.698 5.515 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Br)cc1 ZINC000027521069 556283938 /nfs/dbraw/zinc/28/39/38/556283938.db2.gz NZZPWXNKYHHREA-STZFKDTASA-N 0 0 480.318 5.075 50 5 JKBARN CCCCc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027521129 556284232 /nfs/dbraw/zinc/28/42/32/556284232.db2.gz FAEXGGATONOUFI-ULJHMMPZSA-N 0 0 461.493 5.486 50 5 JKBARN Cc1cc(C)cc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000027522257 556286041 /nfs/dbraw/zinc/28/60/41/556286041.db2.gz RPWUWTJIAKJIPC-UQQQWYQISA-N 0 0 471.557 5.919 50 5 JKBARN COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(C)c(C)c2)c(Cl)c1 ZINC000027522310 556286058 /nfs/dbraw/zinc/28/60/58/556286058.db2.gz YFUJTPWCMBHEFH-QRVIBDJDSA-N 0 0 479.920 5.283 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2)cc1 ZINC000027522714 556286723 /nfs/dbraw/zinc/28/67/23/556286723.db2.gz LZOABEAPWCYLOX-UHFFFAOYSA-N 0 0 483.524 6.657 50 5 JKBARN O=C(Nc1ccc2nn(-c3cccc(Cl)c3)nc2c1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000027522712 556286783 /nfs/dbraw/zinc/28/67/83/556286783.db2.gz JMBHDRDHSNHCGE-UHFFFAOYSA-N 0 0 459.849 5.494 50 5 JKBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1Oc1cccc(Oc2ccccc2)c1 ZINC000013095359 556287394 /nfs/dbraw/zinc/28/73/94/556287394.db2.gz GRXCZYKFZXMZQT-UHFFFAOYSA-N 0 0 468.531 5.744 50 5 JKBARN CC(C)[C@@H](NC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCCO2 ZINC000013095978 556289316 /nfs/dbraw/zinc/28/93/16/556289316.db2.gz NAQJMOLPUROWDZ-RUZDIDTESA-N 0 0 496.560 6.174 50 5 JKBARN CC(C)[C@@H](NC(=O)[C@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc2c(c1)OCCCO2 ZINC000013096917 556292051 /nfs/dbraw/zinc/29/20/51/556292051.db2.gz GHPMANMAWGNLLU-LHSJRXKWSA-N 0 0 481.471 5.089 50 5 JKBARN CCOC(=O)c1nc2ccccc2c(Nc2cc(Oc3ccc(OCC)cc3)cc([N+](=O)[O-])c2)n1 ZINC000027533651 556293144 /nfs/dbraw/zinc/29/31/44/556293144.db2.gz ZDIVAYZZQFKAPN-UHFFFAOYSA-N 0 0 474.473 5.649 50 5 JKBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccc(OCc2ccccc2)cc1 ZINC000013097801 556295153 /nfs/dbraw/zinc/29/51/53/556295153.db2.gz WPZQGPIRAHVTFA-UHFFFAOYSA-N 0 0 468.531 5.141 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 ZINC000018193036 556301527 /nfs/dbraw/zinc/30/15/27/556301527.db2.gz JCVZVRPNVXYFEL-SDNWHVSQSA-N 0 0 485.883 6.968 50 5 JKBARN Cc1csc(Sc2ccc(C(=O)O[C@H](C)C(=O)C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])n1 ZINC000013113243 556317210 /nfs/dbraw/zinc/31/72/10/556317210.db2.gz ZSPHFEZNVBETJW-ZJRYTYELSA-N 0 0 486.615 5.842 50 5 JKBARN C[C@@H]1CCCN(c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2[N+](=O)[O-])C1 ZINC000013117983 556330186 /nfs/dbraw/zinc/33/01/86/556330186.db2.gz URIBUXMQYPNKGP-QGZVFWFLSA-N 0 0 455.518 5.627 50 5 JKBARN CC(C)Cn1c(S[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1ccccc1F ZINC000013128118 556346172 /nfs/dbraw/zinc/34/61/72/556346172.db2.gz RTDASVMPJYMRLZ-CQSZACIVSA-N 0 0 468.514 5.552 50 5 JKBARN CCc1ccc([C@@H](NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c2cccs2)cc1 ZINC000029429281 556351800 /nfs/dbraw/zinc/35/18/00/556351800.db2.gz PEHGGHGFCAHXMA-HHHXNRCGSA-N 0 0 452.579 5.684 50 5 JKBARN C[C@H](Sc1nc2ccccc2c(=O)n1[C@@H]1CCC[C@H](C)[C@H]1C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000013134059 556361413 /nfs/dbraw/zinc/36/14/13/556361413.db2.gz MFWWICBCDMOQEH-DVSDUFGPSA-N 0 0 480.590 5.421 50 5 JKBARN O=[N+]([O-])c1ccc2c(c1)[C@@H](N1CCOCC1)/C(=C/COc1ccc3ccccc3c1Br)O2 ZINC000019708108 556361524 /nfs/dbraw/zinc/36/15/24/556361524.db2.gz ZTMQNHWQGYRVGS-SKYXIMHFSA-N 0 0 497.345 5.239 50 5 JKBARN O=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)o1)c1oc2ccccc2c1CSC1CCCCC1 ZINC000013134454 556363173 /nfs/dbraw/zinc/36/31/73/556363173.db2.gz HSEYDOVQQNGISE-UHFFFAOYSA-N 0 0 478.530 6.209 50 5 JKBARN O=[N+]([O-])c1ccc(-c2cs/c(=N\C(c3ccccc3)c3ccccc3)n2-c2ccccc2)cc1 ZINC000019808702 556379918 /nfs/dbraw/zinc/37/99/18/556379918.db2.gz ZVOCZBDDDHBKIG-ZIADKAODSA-N 0 0 463.562 6.804 50 5 JKBARN Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc([N+](=O)[O-])cc1Cc1ccccc1 ZINC000031767646 556402904 /nfs/dbraw/zinc/40/29/04/556402904.db2.gz JTDVQGDIWIUSGY-UHFFFAOYSA-N 0 0 456.502 5.006 50 5 JKBARN O=C(OCc1nc(-c2cccc(Cl)c2)no1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000032741550 556481110 /nfs/dbraw/zinc/48/11/10/556481110.db2.gz CXOIPRISWQHLIB-UHFFFAOYSA-N 0 0 498.278 5.540 50 5 JKBARN O=[N+]([O-])c1cc(CSCc2csc(-c3cccc(Br)c3)n2)c2c(c1)COCO2 ZINC000032779068 556493365 /nfs/dbraw/zinc/49/33/65/556493365.db2.gz PFZUEUUERBOIFD-UHFFFAOYSA-N 0 0 479.377 5.781 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)n2nc(-c3cccc(Cl)c3)nc2N1 ZINC000032912765 556537237 /nfs/dbraw/zinc/53/72/37/556537237.db2.gz RTYRNMJMMLZFJO-QFIPXVFZSA-N 0 0 486.919 5.434 50 5 JKBARN Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2C(F)(F)F)cc1[N+](=O)[O-] ZINC000032925962 556542851 /nfs/dbraw/zinc/54/28/51/556542851.db2.gz YRSSFOYKIRAOQI-UHFFFAOYSA-N 0 0 461.371 5.566 50 5 JKBARN COc1ccc2oc(-c3cccc(NC(=O)c4sc5c(cccc5[N+](=O)[O-])c4Cl)c3)nc2c1 ZINC000008591139 562942792 /nfs/dbraw/zinc/94/27/92/562942792.db2.gz SBILVVJBITVAMK-UHFFFAOYSA-N 0 0 479.901 6.532 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000008628947 562948420 /nfs/dbraw/zinc/94/84/20/562948420.db2.gz VLXZMFWWIIMKDR-UHFFFAOYSA-N 0 0 492.445 5.542 50 5 JKBARN Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C ZINC000008682550 562951442 /nfs/dbraw/zinc/95/14/42/562951442.db2.gz PPMSHMLIYGEHNW-UHFFFAOYSA-N 0 0 499.786 5.340 50 5 JKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc([N+](=O)[O-])cc1)N1c3ccccc3NC(=O)C1=N2 ZINC000008687425 562953311 /nfs/dbraw/zinc/95/33/11/562953311.db2.gz SZWAKOQULGKTKX-QFIPXVFZSA-N 0 0 450.458 5.330 50 5 JKBARN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H](C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN21 ZINC000035855405 563120815 /nfs/dbraw/zinc/12/08/15/563120815.db2.gz AEMQDLSNILVURF-QUIZSENMSA-N 0 0 499.592 5.030 50 5 JKBARN COc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nc2c3ccccc3ccc12 ZINC000008445981 569590646 /nfs/dbraw/zinc/59/06/46/569590646.db2.gz SEJFZEOLLNEFEO-UHFFFAOYSA-N 0 0 451.551 6.189 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4cccs4)C[C@@H](C)C[C@H]3[C@@H]2c2cccs2)n1 ZINC000008455489 569591703 /nfs/dbraw/zinc/59/17/03/569591703.db2.gz ZIIBGJLLXHGQHL-CLVZIYIASA-N 0 0 481.603 5.617 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)n1 ZINC000008455452 569591719 /nfs/dbraw/zinc/59/17/19/569591719.db2.gz WZHHHDJSUCNATG-URPOCWAXSA-N 0 0 455.518 5.248 50 5 JKBARN Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-] ZINC000055526912 569591953 /nfs/dbraw/zinc/59/19/53/569591953.db2.gz VMYLARZTAPQVEH-UHFFFAOYSA-N 0 0 464.953 5.131 50 5 JKBARN Cc1nc(CN2CCN(c3ccc(C(=O)Nc4ccc5ccccc5c4)cc3[N+](=O)[O-])CC2)cs1 ZINC000057322752 569598595 /nfs/dbraw/zinc/59/85/95/569598595.db2.gz NABDNBCBTACINE-UHFFFAOYSA-N 0 0 487.585 5.087 50 5 JKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c3cccc(Cl)c3n2)cc1 ZINC000008722089 569598783 /nfs/dbraw/zinc/59/87/83/569598783.db2.gz AZFRWUYFCNBBOP-UHFFFAOYSA-N 0 0 476.872 5.512 50 5 JKBARN Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000008722429 569598934 /nfs/dbraw/zinc/59/89/34/569598934.db2.gz RRXHPVGIETVIBM-UHFFFAOYSA-N 0 0 476.703 6.924 50 5 JKBARN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)Cn1nc(-c2ccc3c(c2)OCO3)n(-c2ccccc2)c1=S ZINC000062275148 569610652 /nfs/dbraw/zinc/61/06/52/569610652.db2.gz PASXSDMDCAHPQR-KRWDZBQOSA-N 0 0 489.557 5.358 50 5 JKBARN CC(C)(C)c1ccc2c(c1)c(-c1ccc3ccccc3c1)c1ccccc1c2-c1ccc2ccccc2c1 ZINC000064033164 569616143 /nfs/dbraw/zinc/61/61/43/569616143.db2.gz OBAJPWYDYFEBTF-UHFFFAOYSA-N 0 0 486.658 10.931 50 5 JKBARN O=C1S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1Cc1ccc(Br)cc1 ZINC000033293716 569622392 /nfs/dbraw/zinc/62/23/92/569622392.db2.gz DSZUEUYIFQDWGE-YBFXNURJSA-N 0 0 485.315 5.854 50 5 JKBARN O=c1c2ccccc2nc(/C=C\c2cccc([N+](=O)[O-])c2)n1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000033398956 569625778 /nfs/dbraw/zinc/62/57/78/569625778.db2.gz DGQOEYIKXINUQM-FLIBITNWSA-N 0 0 482.374 5.391 50 5 JKBARN COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(C)cc3[N+](=O)[O-])cc1)=NCC2 ZINC000033719080 569631874 /nfs/dbraw/zinc/63/18/74/569631874.db2.gz WFAWHAHZOIOTGE-UHFFFAOYSA-N 0 0 474.517 5.152 50 5 JKBARN O=C1S/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000033782681 569634754 /nfs/dbraw/zinc/63/47/54/569634754.db2.gz YJKCRIGRCHICGK-XKZIYDEJSA-N 0 0 464.474 5.549 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 ZINC000033783707 569634867 /nfs/dbraw/zinc/63/48/67/569634867.db2.gz HOTFKOAJFROKNP-RBBKRZOGSA-N 0 0 484.737 6.253 50 5 JKBARN CC(=O)N1N=C(c2ccc(Cl)cc2)O[C@@H]1c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000064819765 569636010 /nfs/dbraw/zinc/63/60/10/569636010.db2.gz MZYWVGYWDIJLJJ-JOCHJYFZSA-N 0 0 482.836 5.188 50 5 JKBARN CC(=O)N1N=C(c2cc(Br)ccc2OCc2ccccc2)O[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000064819928 569636028 /nfs/dbraw/zinc/63/60/28/569636028.db2.gz RHVYECLAELLCGD-QHCPKHFHSA-N 0 0 496.317 5.175 50 5 JKBARN COc1ccc(N(C(=O)c2cccc(C)c2)C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1OC ZINC000034675642 569641186 /nfs/dbraw/zinc/64/11/86/569641186.db2.gz RYOKATKXMYISCQ-UHFFFAOYSA-N 0 0 489.572 5.232 50 5 JKBARN CCCOC(=O)c1c(-c2ccc([C@@H](C)CC)cc2)csc1NC(=O)/C=C\c1cccc([N+](=O)[O-])c1 ZINC000034703853 569649305 /nfs/dbraw/zinc/64/93/05/569649305.db2.gz GRKUFHTZUNPAKB-WAFIBAPDSA-N 0 0 492.597 7.056 50 5 JKBARN Cc1ccc(C(=O)Nc2ccccc2N2CCCN(Cc3ccccc3Cl)C2=O)cc1[N+](=O)[O-] ZINC000034735024 569653746 /nfs/dbraw/zinc/65/37/46/569653746.db2.gz MPSGPIYIZNKISW-UHFFFAOYSA-N 0 0 478.936 5.641 50 5 JKBARN Cc1cc(C)c(CN2CCCN(c3ccc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)C2=O)c(C)c1 ZINC000034736810 569654297 /nfs/dbraw/zinc/65/42/97/569654297.db2.gz HHKGTUBOLARDNO-UHFFFAOYSA-N 0 0 486.572 5.913 50 5 JKBARN COc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1N1CCCN(Cc2ccccc2F)C1=O ZINC000034739764 569654915 /nfs/dbraw/zinc/65/49/15/569654915.db2.gz ADLLUIVGABNNMW-UHFFFAOYSA-N 0 0 492.507 5.136 50 5 JKBARN O=[N+]([O-])c1ccccc1CN1CCc2nc(N3CCCCC3)nc(Oc3ccc(F)c(F)c3)c2C1 ZINC000034755533 569655886 /nfs/dbraw/zinc/65/58/86/569655886.db2.gz OGHMEMJEFKUXJE-UHFFFAOYSA-N 0 0 481.503 5.004 50 5 JKBARN CC[C@@H](C)N(CC(=O)N(Cc1sccc1C)Cc1ccc(F)cc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034897317 569669642 /nfs/dbraw/zinc/66/96/42/569669642.db2.gz CDCAPVUJSAAPBS-LJQANCHMSA-N 0 0 497.592 5.574 50 5 JKBARN Cc1cc(-c2ccc3oc([C@@H]4CCCN4S(=O)(=O)c4ccc([N+](=O)[O-])cc4)nc3c2)ccc1F ZINC000034909115 569671324 /nfs/dbraw/zinc/67/13/24/569671324.db2.gz FRVPOXAAQQCDLK-QFIPXVFZSA-N 0 0 481.505 5.376 50 5 JKBARN O=C1S/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 ZINC000034931641 569673557 /nfs/dbraw/zinc/67/35/57/569673557.db2.gz CNAQKBFKSXNGNB-ODLFYWEKSA-N 0 0 474.325 5.929 50 5 JKBARN CC[C@H](C)N(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000035375287 569684426 /nfs/dbraw/zinc/68/44/26/569684426.db2.gz GFJYCTLLAXGWOM-SFHVURJKSA-N 0 0 483.565 5.265 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccc2[nH]c(Cc3ccccc3F)nc2c1 ZINC000068708253 569691665 /nfs/dbraw/zinc/69/16/65/569691665.db2.gz QFGHZTCIOGKBER-UHFFFAOYSA-N 0 0 476.511 5.400 50 5 JKBARN CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(Sc3nncs3)cc2)CC1 ZINC000070040621 569695285 /nfs/dbraw/zinc/69/52/85/569695285.db2.gz CMNBYSKXXIZBQC-UHFFFAOYSA-N 0 0 455.565 5.086 50 5 JKBARN CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nc(-c3ccccc3)cc2N1 ZINC000072332711 569703014 /nfs/dbraw/zinc/70/30/14/569703014.db2.gz YYYDZZWISNZRCY-VWLOTQADSA-N 0 0 485.931 6.039 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nc(-c3ccc(Cl)cc3)cc2N1 ZINC000072332703 569703086 /nfs/dbraw/zinc/70/30/86/569703086.db2.gz XICJFWSZEKTRQH-VWLOTQADSA-N 0 0 485.931 6.039 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nc(-c3ccc(Cl)cc3)cc2N1 ZINC000072332704 569703114 /nfs/dbraw/zinc/70/31/14/569703114.db2.gz XICJFWSZEKTRQH-RUZDIDTESA-N 0 0 485.931 6.039 50 5 JKBARN Cc1c(Cl)cccc1NCc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000072334083 569703258 /nfs/dbraw/zinc/70/32/58/569703258.db2.gz BKVNKWYYRZKPBC-UHFFFAOYSA-N 0 0 461.743 6.510 50 5 JKBARN CCCCCNC(=O)N1CC[C@@H](CN(Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000073242652 569704174 /nfs/dbraw/zinc/70/41/74/569704174.db2.gz PPUYOYQTTWJTIU-IBGZPJMESA-N 0 0 479.046 5.534 50 5 in-vivo JKBARN COc1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCCC2)cc1O ZINC000079190069 569707165 /nfs/dbraw/zinc/70/71/65/569707165.db2.gz RSZKNKLJNNSYNR-UHFFFAOYSA-N 0 0 473.529 5.996 50 5 biogenic JKBARN COc1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCC2)cc1OC ZINC000079193223 569707315 /nfs/dbraw/zinc/70/73/15/569707315.db2.gz VHBDEOMDWUEHFY-UHFFFAOYSA-N 0 0 473.529 5.909 50 5 biogenic JKBARN Cc1c2oc3c(nc4c(c(=O)[nH]n4C4CCCCCC4)c3C3=Cc4ccccc4OC3)c2ccc1O ZINC000079487170 569707554 /nfs/dbraw/zinc/70/75/54/569707554.db2.gz UJBMAZPTKNERPI-UHFFFAOYSA-N 0 0 481.552 6.879 50 5 JKBARN COc1cc(OC)c(-c2c3oc4c(ccc(O)c4C)c3nc3c2c(=O)[nH]n3C(C)C)cc1OC ZINC000079493747 569707628 /nfs/dbraw/zinc/70/76/28/569707628.db2.gz HMBWVEOHCBARGC-UHFFFAOYSA-N 0 0 463.490 5.324 50 5 JKBARN O=c1[nH]n(C2CCCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3ccc4c(c3)OCCO4)c12 ZINC000079490503 569707642 /nfs/dbraw/zinc/70/76/42/569707642.db2.gz SDGUZQZDRDHKPK-UHFFFAOYSA-N 0 0 485.540 6.466 50 5 JKBARN O=c1[nH]n(C2CCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3ccc4c(c3)OCCO4)c12 ZINC000079486661 569707659 /nfs/dbraw/zinc/70/76/59/569707659.db2.gz CEHJTAFQXHSTSN-UHFFFAOYSA-N 0 0 471.513 6.075 50 5 JKBARN O=C(NCCc1ccccc1)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1N1CCCC1 ZINC000035708935 569707682 /nfs/dbraw/zinc/70/76/82/569707682.db2.gz JBQJKVBLWHXJJT-UHFFFAOYSA-N 0 0 492.963 5.073 50 5 JKBARN Cc1cccc(Cn2cccc2CN(C(C)C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000035726305 569708777 /nfs/dbraw/zinc/70/87/77/569708777.db2.gz RMPPSVHNUIVRFY-UHFFFAOYSA-N 0 0 461.971 5.006 50 5 JKBARN CC(C)(C)N(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000035764643 569709707 /nfs/dbraw/zinc/70/97/07/569709707.db2.gz ZGIQZONLSLRZBJ-UHFFFAOYSA-N 0 0 497.979 5.353 50 5 JKBARN O=C(Nc1ccc2ccc3ccccc3c2c1)c1sc2cccc(C(F)(F)F)c2c1Cl ZINC000085406399 569710250 /nfs/dbraw/zinc/71/02/50/569710250.db2.gz SAAVSESLPRYSAQ-UHFFFAOYSA-N 0 0 455.888 8.132 50 5 JKBARN COc1ccc(NC(=O)CCc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)cc1 ZINC000085422818 569710852 /nfs/dbraw/zinc/71/08/52/569710852.db2.gz LHXAKTOADKBYHY-UHFFFAOYSA-N 0 0 492.535 6.156 50 5 JKBARN COc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000035794223 569711168 /nfs/dbraw/zinc/71/11/68/569711168.db2.gz YAJUNLNUKIVNHU-UHFFFAOYSA-N 0 0 484.299 5.410 50 5 JKBARN Cc1ccccc1-c1nc(OC(C)C)nn1-c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000035806436 569711439 /nfs/dbraw/zinc/71/14/39/569711439.db2.gz USAOXGODCHWSLW-UHFFFAOYSA-N 0 0 457.490 5.190 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NCc1ccco1 ZINC000035872484 569719336 /nfs/dbraw/zinc/71/93/36/569719336.db2.gz NOQQBGKKAFEXTM-RUZDIDTESA-N 0 0 479.536 6.029 50 5 JKBARN CC(C)[C@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872543 569719463 /nfs/dbraw/zinc/71/94/63/569719463.db2.gz OJQLQHOWMVOECV-OFVILXPXSA-N 0 0 469.585 6.281 50 5 JKBARN CCCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872564 569719471 /nfs/dbraw/zinc/71/94/71/569719471.db2.gz QMCPANBESLGJNY-DEOSSOPVSA-N 0 0 473.548 6.175 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCc1ccco1 ZINC000035872556 569719472 /nfs/dbraw/zinc/71/94/72/569719472.db2.gz FYWLOAYECMLEOU-VWLOTQADSA-N 0 0 497.526 6.168 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NCc1cccnc1 ZINC000035872533 569719476 /nfs/dbraw/zinc/71/94/76/569719476.db2.gz IQODTCSGYYRKQW-SANMLTNESA-N 0 0 490.563 5.831 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)N1CCCC1 ZINC000035872497 569719480 /nfs/dbraw/zinc/71/94/80/569719480.db2.gz HSNCIVKFVADAQP-DEOSSOPVSA-N 0 0 453.542 5.742 50 5 JKBARN CC[C@@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872491 569719491 /nfs/dbraw/zinc/71/94/91/569719491.db2.gz RVTHYTJGQDWLKO-HYBUGGRVSA-N 0 0 455.558 6.035 50 5 JKBARN CC(C)[C@@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872542 569719495 /nfs/dbraw/zinc/71/94/95/569719495.db2.gz OJQLQHOWMVOECV-BWKNWUBXSA-N 0 0 469.585 6.281 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCc1ccco1 ZINC000035872608 569719546 /nfs/dbraw/zinc/71/95/46/569719546.db2.gz GAMOMURATVWOPD-VWLOTQADSA-N 0 0 497.526 6.168 50 5 JKBARN COCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872597 569719553 /nfs/dbraw/zinc/71/95/53/569719553.db2.gz OHJOSZWZASHXGI-HSZRJFAPSA-N 0 0 475.520 5.022 50 5 JKBARN CCCCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872605 569719608 /nfs/dbraw/zinc/71/96/08/569719608.db2.gz VATDJQYERWDNLY-RUZDIDTESA-N 0 0 487.575 6.565 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)N1CCOCC1 ZINC000035872570 569719616 /nfs/dbraw/zinc/71/96/16/569719616.db2.gz CACCCRDKNGGKQW-DEOSSOPVSA-N 0 0 487.531 5.118 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NC1CC1 ZINC000035872640 569719627 /nfs/dbraw/zinc/71/96/27/569719627.db2.gz AIPWWXIKNUSPGB-HSZRJFAPSA-N 0 0 457.505 5.538 50 5 JKBARN CC[C@@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN([C@@H]2CCCc3ccccc32)C1=O ZINC000035882744 569719889 /nfs/dbraw/zinc/71/98/89/569719889.db2.gz VLWQLUXXXVROQR-RPBOFIJWSA-N 0 0 485.540 5.424 50 5 JKBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)C3CCCCC3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000035887935 569721113 /nfs/dbraw/zinc/72/11/13/569721113.db2.gz MYUIZFLHLNTPDP-UHFFFAOYSA-N 0 0 499.615 5.180 50 5 JKBARN Cc1ccccc1N1C(=O)CS[C@@H]1c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000035908762 569724289 /nfs/dbraw/zinc/72/42/89/569724289.db2.gz DPRNRSWIUPHXKX-HSZRJFAPSA-N 0 0 467.934 5.588 50 5 JKBARN CC[C@@H](c1ccccc1)N1Cc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2O[C@@H](CC)C1=O ZINC000035909594 569724880 /nfs/dbraw/zinc/72/48/80/569724880.db2.gz WOJHIDMHPBWGSE-ZEQRLZLVSA-N 0 0 473.529 5.498 50 5 JKBARN Cc1ccc(C(=O)Nc2ccccc2[C@H]2SCC(=O)N2c2ccccc2F)cc1[N+](=O)[O-] ZINC000035910101 569725412 /nfs/dbraw/zinc/72/54/12/569725412.db2.gz DUHNUBWKSBVOFR-HSZRJFAPSA-N 0 0 451.479 5.073 50 5 JKBARN Cc1cccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)c1 ZINC000035910307 569725586 /nfs/dbraw/zinc/72/55/86/569725586.db2.gz KLUFCNIMHOMQRJ-QHCPKHFHSA-N 0 0 467.934 5.588 50 5 JKBARN Cc1cccc(N2C(=O)CS[C@@H]2c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)c1 ZINC000035910308 569725589 /nfs/dbraw/zinc/72/55/89/569725589.db2.gz KLUFCNIMHOMQRJ-HSZRJFAPSA-N 0 0 467.934 5.588 50 5 JKBARN Cc1ccc(C(=O)Nc2cccc([C@@H]3SCC(=O)N3c3ccc(C(C)C)cc3)c2)cc1[N+](=O)[O-] ZINC000035910472 569725855 /nfs/dbraw/zinc/72/58/55/569725855.db2.gz ATPLWUCHJFRAIX-SANMLTNESA-N 0 0 475.570 6.058 50 5 JKBARN Cc1cc(-c2c(C)nc3c(OCc4ccc([N+](=O)[O-])cc4)cccn3c2=O)nn1-c1ccc(C)cc1C ZINC000035911396 569726657 /nfs/dbraw/zinc/72/66/57/569726657.db2.gz YOPURYJSDNWIIB-UHFFFAOYSA-N 0 0 495.539 5.268 50 5 JKBARN COc1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cc1 ZINC000035912322 569727455 /nfs/dbraw/zinc/72/74/55/569727455.db2.gz QDPZAGPDOWSRGQ-QHCPKHFHSA-N 0 0 483.933 5.288 50 5 JKBARN CCc1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cc1 ZINC000035912456 569727614 /nfs/dbraw/zinc/72/76/14/569727614.db2.gz YMAANYBJAONORJ-XMMPIXPASA-N 0 0 481.961 5.842 50 5 JKBARN CC(C)(C)c1ccc(N2C(=O)CS[C@@H]2c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000035928091 569730787 /nfs/dbraw/zinc/73/07/87/569730787.db2.gz VMVVEOWWYMOSOZ-RUZDIDTESA-N 0 0 475.570 5.923 50 5 JKBARN COc1ccc2cc(-c3c4cnn(C(C)C)c4nc4c5ccc(O)cc5oc43)c(=O)n(C)c2c1 ZINC000096115788 569734742 /nfs/dbraw/zinc/73/47/42/569734742.db2.gz PNBDYEXILWIOEE-UHFFFAOYSA-N 0 0 454.486 5.145 50 5 biogenic JKBARN COc1ccc2cc(-c3c4cnn(C(C)C)c4nc4c5ccc(O)c(C)c5oc43)c(=O)[nH]c2c1 ZINC000096116416 569735214 /nfs/dbraw/zinc/73/52/14/569735214.db2.gz ZTICFHDQMYDOAL-UHFFFAOYSA-N 0 0 454.486 5.443 50 5 biogenic JKBARN O=[N+]([O-])c1c2nonc2ccc1Nc1cccc2c(Nc3ccc4nonc4c3[N+](=O)[O-])cccc12 ZINC000096576680 569741473 /nfs/dbraw/zinc/74/14/73/569741473.db2.gz XBEPDTLLLSZGBF-UHFFFAOYSA-N 0 0 484.388 5.216 50 5 JKBARN Brc1ccc(-c2cc(-c3ccc4ncccc4c3)nc3ccc4ccccc4c32)cc1 ZINC000096576740 569741525 /nfs/dbraw/zinc/74/15/25/569741525.db2.gz XDAJMVXDEBMHQL-UHFFFAOYSA-N 0 0 461.362 8.033 50 5 JKBARN O=C(Oc1c2ccc3sc4ccccc4c4ccc(c(=O)c1-c1ccccc1)c2c34)c1ccccc1 ZINC000096602114 569742457 /nfs/dbraw/zinc/74/24/57/569742457.db2.gz SHHAJSBIAOWCBW-UHFFFAOYSA-N 0 0 482.560 8.045 50 5 JKBARN O=C1S/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccc2ccccc2c1 ZINC000098087029 569750581 /nfs/dbraw/zinc/75/05/81/569750581.db2.gz SZANDLZXIGUWQM-QQXSKIMKSA-N 0 0 496.544 6.564 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)n1 ZINC000098087415 569750660 /nfs/dbraw/zinc/75/06/60/569750660.db2.gz WZHHHDJSUCNATG-HNQSBVEISA-N 0 0 455.518 5.248 50 5 JKBARN c1c2ccc(n2)c(-c2ccccc2)c2ccc(cc3ccc([nH]3)c(-c3ccccc3)c3ccc1[nH]3)n2 ZINC000100012460 569751353 /nfs/dbraw/zinc/75/13/53/569751353.db2.gz FNNOEKVUXXVPAI-UHFFFAOYSA-N 0 0 462.556 8.204 50 5 in-vitro JKBARN O=[N+]([O-])c1ccc2c(c1)/C(=C\c1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2 ZINC000100045978 569751962 /nfs/dbraw/zinc/75/19/62/569751962.db2.gz MOVQFGJKLXATEJ-FRKPEAEDSA-N 0 0 468.219 5.743 50 5 JKBARN COc1ccc(N(Cc2ccc(C(C)C)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036247233 569757747 /nfs/dbraw/zinc/75/77/47/569757747.db2.gz YGFABQNHZITXIQ-UHFFFAOYSA-N 0 0 470.547 5.131 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1 ZINC000100666578 569766351 /nfs/dbraw/zinc/76/63/51/569766351.db2.gz ROXDGYMDQHHARK-IRLDBZIGSA-N 0 0 458.276 6.283 50 5 JKBARN O=[N+]([O-])c1cc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)ccc1Cl ZINC000100671180 569766439 /nfs/dbraw/zinc/76/64/39/569766439.db2.gz UWCLEAZBNKVCPS-UGKGYDQZSA-N 0 0 458.276 6.283 50 5 JKBARN Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100702552 569767174 /nfs/dbraw/zinc/76/71/74/569767174.db2.gz SAAHVSKOBPLIHA-GGAORHGYSA-N 0 0 464.319 5.908 50 5 JKBARN O=c1cc(Cl)c2cc(Nc3ccc([N+](=O)[O-])cc3)c3c(=O)cc(Cl)c4cc(Cl)c1c2c43 ZINC000100706132 569767360 /nfs/dbraw/zinc/76/73/60/569767360.db2.gz ITJPGRCSEJVGFM-UHFFFAOYSA-N 0 0 471.683 6.354 50 5 JKBARN O=[N+]([O-])c1ccc(Cl)c(CN2CCCn3cccc3[C@@H]2c2ccc(Cl)c(Cl)c2)c1 ZINC000036347491 569771012 /nfs/dbraw/zinc/77/10/12/569771012.db2.gz PEXRDUAXGGFBIK-NRFANRHFSA-N 0 0 450.753 6.352 50 5 JKBARN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=Cc1c[nH]c2ccccc12 ZINC000100835439 569771888 /nfs/dbraw/zinc/77/18/88/569771888.db2.gz VZGIJCVLUQSNOG-UHFFFAOYSA-N 0 0 473.357 5.370 50 5 JKBARN O=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 ZINC000100987183 569778631 /nfs/dbraw/zinc/77/86/31/569778631.db2.gz XGOQSJXSEHUDEH-JWQCQUIFSA-N 0 0 498.491 5.200 50 5 JKBARN O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2)c1cccc([N+](=O)[O-])c1 ZINC000101019181 569779582 /nfs/dbraw/zinc/77/95/82/569779582.db2.gz SLQVSVBNEVKVLP-OAQYLSRUSA-N 0 0 472.892 5.148 50 5 JKBARN O=[N+]([O-])c1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000101075030 569781534 /nfs/dbraw/zinc/78/15/34/569781534.db2.gz GOACCKYVWDKBFM-UNMCSNQZSA-N 0 0 450.292 5.600 50 5 JKBARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000101124413 569783722 /nfs/dbraw/zinc/78/37/22/569783722.db2.gz GAQHEKKVQACGCE-DNOBIOAJSA-N 0 0 471.513 6.241 50 5 JKBARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000101124406 569783727 /nfs/dbraw/zinc/78/37/27/569783727.db2.gz GAQHEKKVQACGCE-MYUZEXMDSA-N 0 0 471.513 6.241 50 5 JKBARN O=C(CCc1c(-c2cccc([N+](=O)[O-])c2)nc2ccc(-c3ccccc3)cn21)Nc1ccc(F)cc1 ZINC000037382436 569785281 /nfs/dbraw/zinc/78/52/81/569785281.db2.gz STMBSSQLOOIQOO-UHFFFAOYSA-N 0 0 480.499 6.287 50 5 JKBARN CC(C)Oc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000037384894 569785940 /nfs/dbraw/zinc/78/59/40/569785940.db2.gz SGTZKIJMXMUOTR-UHFFFAOYSA-N 0 0 461.453 5.021 50 5 JKBARN COc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000037384939 569785942 /nfs/dbraw/zinc/78/59/42/569785942.db2.gz QIQVIGONKMNVRB-UHFFFAOYSA-N 0 0 484.299 5.410 50 5 JKBARN COc1cccc(-c2nc(OCC(C)C)nn2-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1 ZINC000037385245 569786101 /nfs/dbraw/zinc/78/61/01/569786101.db2.gz NYOOCZMLDNBCNQ-UHFFFAOYSA-N 0 0 487.516 5.138 50 5 JKBARN COc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037385279 569786176 /nfs/dbraw/zinc/78/61/76/569786176.db2.gz XHOVFCYHUKHHII-UHFFFAOYSA-N 0 0 483.406 5.122 50 5 JKBARN CCn1c(SCc2ccc(C(=O)Nc3ccc(C)c(C)c3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000037398075 569787097 /nfs/dbraw/zinc/78/70/97/569787097.db2.gz QTTOVOIKCFGJNZ-UHFFFAOYSA-N 0 0 487.585 6.035 50 5 JKBARN CCn1c(SCc2ccc(C(=O)NCc3ccc(F)cc3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000037398076 569787121 /nfs/dbraw/zinc/78/71/21/569787121.db2.gz NRKPTSPXWDOUQQ-UHFFFAOYSA-N 0 0 491.548 5.235 50 5 JKBARN Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)c1=O ZINC000101270570 569788647 /nfs/dbraw/zinc/78/86/47/569788647.db2.gz YMGGSTCLWUGBHJ-UHFFFAOYSA-N 0 0 460.877 5.022 50 5 JKBARN Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1=O ZINC000101276080 569788908 /nfs/dbraw/zinc/78/89/08/569788908.db2.gz NMWLUNVVMBLWEW-UHFFFAOYSA-N 0 0 460.877 5.022 50 5 JKBARN COc1ccc(-c2c(NC(=O)c3cccc([N+](=O)[O-])c3)sc3ccccc3c2=O)cc1OC ZINC000101333200 569793557 /nfs/dbraw/zinc/79/35/57/569793557.db2.gz PDQGDENRSPNONW-UHFFFAOYSA-N 0 0 462.483 5.106 50 5 JKBARN O=C(c1ccccc1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000038306099 569801253 /nfs/dbraw/zinc/80/12/53/569801253.db2.gz AHURZYADMOBBMO-GZKUTBNNSA-N 0 0 482.496 5.940 50 5 JKBARN O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(NCCC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000101639747 569802367 /nfs/dbraw/zinc/80/23/67/569802367.db2.gz XIGANSGTOBXVDP-DQEYMECFSA-N 0 0 481.552 5.685 50 5 JKBARN O=C(O[C@@H]1C=Cc2c3ccc4cccc5ccc(cc2[C@H]1OC(=O)c1ccccc1)c3c54)c1ccccc1 ZINC000038892345 569809008 /nfs/dbraw/zinc/80/90/08/569809008.db2.gz PIOICHLIKBTTOX-QLWXXVCSSA-N 0 0 494.546 7.735 50 5 JKBARN COc1ccc(Nc2c(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000102095201 569809599 /nfs/dbraw/zinc/80/95/99/569809599.db2.gz OEBSWBVUXVTJNZ-UHFFFAOYSA-N 0 0 487.812 5.069 50 5 JKBARN O=[N+]([O-])c1ccc(NCCCCCCCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000102105258 569809809 /nfs/dbraw/zinc/80/98/09/569809809.db2.gz ZWHWOPMUJCIDFV-UHFFFAOYSA-N 0 0 476.446 5.184 50 5 JKBARN Cc1nn(Cc2ccc(C(=O)Nc3ccnn3Cc3ccc(Cl)cc3Cl)cc2)c(C)c1[N+](=O)[O-] ZINC000039530259 569810169 /nfs/dbraw/zinc/81/01/69/569810169.db2.gz INWHUBPIYMPWCT-UHFFFAOYSA-N 0 0 499.358 5.260 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)s4)=NN32)c1 ZINC000039582434 569810898 /nfs/dbraw/zinc/81/08/98/569810898.db2.gz BXVYGIKGMSXGNQ-UZLBHIALSA-N 0 0 456.321 5.661 50 5 JKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000039959733 569812535 /nfs/dbraw/zinc/81/25/35/569812535.db2.gz SBNMTVGHSBTWAW-NRFANRHFSA-N 0 0 462.556 6.144 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000102453427 569813261 /nfs/dbraw/zinc/81/32/61/569813261.db2.gz YWQAJDBZRLMAKH-NDEPHWFRSA-N 0 0 481.552 6.630 50 5 JKBARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000102500763 569813665 /nfs/dbraw/zinc/81/36/65/569813665.db2.gz BMHJHKFLXMKPMF-HRFSGMKKSA-N 0 0 453.498 6.165 50 5 JKBARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000102529261 569813831 /nfs/dbraw/zinc/81/38/31/569813831.db2.gz PZVGAAKPGLKPPG-KCWXNJEJSA-N 0 0 481.552 6.863 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000102608727 569814545 /nfs/dbraw/zinc/81/45/45/569814545.db2.gz XZSUPGBXGGWUIL-MUUNZHRXSA-N 0 0 481.552 6.630 50 5 JKBARN O=C(N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1)C(F)(F)F ZINC000102641573 569814813 /nfs/dbraw/zinc/81/48/13/569814813.db2.gz PCTFTRIXCXTJKQ-WNSKOXEYSA-N 0 0 497.429 6.300 50 5 JKBARN O=C1CCCC2=Nc3nc(SCc4cccc([N+](=O)[O-])c4)nn3[C@H](c3cc(F)cc(F)c3)C12 ZINC000102701409 569816154 /nfs/dbraw/zinc/81/61/54/569816154.db2.gz QXMJJZMTQAOYQJ-HXUWFJFHSA-N 0 0 469.473 5.428 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000102706938 569816527 /nfs/dbraw/zinc/81/65/27/569816527.db2.gz SRLUQNQQGCXAOS-CCDWMCETSA-N 0 0 499.910 5.453 50 5 JKBARN C[C@@H](Nc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-])c1ccc2[nH]c(=O)[nH]c2c1 ZINC000040119623 569816626 /nfs/dbraw/zinc/81/66/26/569816626.db2.gz CTKVIBWVCSADTB-OAHLLOKOSA-N 0 0 467.485 5.343 50 5 JKBARN Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)o1 ZINC000102731425 569818072 /nfs/dbraw/zinc/81/80/72/569818072.db2.gz WZEAJZSZMAXYGL-NQIIRXRSSA-N 0 0 454.280 5.501 50 5 JKBARN C[C@@H]1CN(C(=O)C[C@@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccccc2)C[C@H](C)O1 ZINC000103069813 569832500 /nfs/dbraw/zinc/83/25/00/569832500.db2.gz FMJPNJFNGCKPHJ-TVZXLZGTSA-N 0 0 497.595 5.756 50 5 JKBARN Cc1sc(NC(=O)COc2ccccc2[N+](=O)[O-])c(-c2nc(-c3ccc(C)cc3)no2)c1C ZINC000041000817 569834794 /nfs/dbraw/zinc/83/47/94/569834794.db2.gz PMYKHXAAGRGRLV-UHFFFAOYSA-N 0 0 464.503 5.316 50 5 JKBARN CN1c2ccccc2C(C)(C)/C1=C1\C=NN(c2ccccc2)[P@]1(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000103443236 569835050 /nfs/dbraw/zinc/83/50/50/569835050.db2.gz UNKVVKOHVFNAMB-OVVRRXDVSA-N 0 0 473.473 6.345 50 5 JKBARN C[C@@]12CCC[C@@H]1[C@H]1CC=C3C[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC[C@]3(C)[C@@H]1CC2 ZINC000043759984 569838506 /nfs/dbraw/zinc/83/85/06/569838506.db2.gz GILPMOAHSFSFMF-AUKZVGPFSA-N 0 0 468.550 6.381 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc([N+](=O)[O-])s1 ZINC000103997922 569839739 /nfs/dbraw/zinc/83/97/39/569839739.db2.gz QGHAWIVQEPTQIX-DEOSSOPVSA-N 0 0 473.554 6.763 50 5 JKBARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000104117369 569841228 /nfs/dbraw/zinc/84/12/28/569841228.db2.gz ZIWXBSGXXQQJRE-MHZLTWQESA-N 0 0 485.540 6.976 50 5 JKBARN C[C@@H]1CCC[C@H](NC(=O)c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)[C@H]1C ZINC000104793297 569846435 /nfs/dbraw/zinc/84/64/35/569846435.db2.gz WQLITHVRGHSKCO-GLJUWKHASA-N 0 0 463.397 6.063 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C2/CCC[C@@H]3C2=NN(c2ccccc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000051330318 569851880 /nfs/dbraw/zinc/85/18/80/569851880.db2.gz OWUKMJKXBCOKNP-XDTRZITMSA-N 0 0 454.486 6.304 50 5 JKBARN O=[N+]([O-])c1ccc(N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@H]3[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000051330312 569851939 /nfs/dbraw/zinc/85/19/39/569851939.db2.gz VDZWVYFOJVXKQV-FGODQDRRSA-N 0 0 478.379 7.703 50 5 JKBARN CC(=O)c1sc(N2N=C3C(=Cc4ccc([N+](=O)[O-])cc4)CCC[C@@H]3[C@H]2c2ccccc2)nc1C ZINC000051330472 569852018 /nfs/dbraw/zinc/85/20/18/569852018.db2.gz VWNTXEPDNSTILT-QYVIRCEGSA-N 0 0 472.570 6.363 50 5 JKBARN COc1ccc(/C=C2\C[N@H+](C)C[C@@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000106617427 569854425 /nfs/dbraw/zinc/85/44/25/569854425.db2.gz WGMNVNHAENLSHC-GRNMISHVSA-N 0 0 484.556 5.175 50 5 JKBARN C[C@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)C(=O)N1[C@H](C)CCC[C@H]1C ZINC000107078264 569856240 /nfs/dbraw/zinc/85/62/40/569856240.db2.gz FCUDTFSZOAMCDU-KURKYZTESA-N 0 0 465.579 5.113 50 5 JKBARN CCCc1c2ccc(n2)c(CCC)c2ccc([nH]2)c(CCC)c2ccc([nH]2)c(CCC)c2ccc1n2 ZINC000145113612 569867842 /nfs/dbraw/zinc/86/78/42/569867842.db2.gz UUXJVUOOLAOWRM-UHFFFAOYSA-N 0 0 478.684 8.680 50 5 JKBARN COc1cc(-c2c3c[nH]nc3nc3c4ccc(O)cc4oc32)ccc1OCc1ccc(C(C)C)cc1 ZINC000218235563 569883049 /nfs/dbraw/zinc/88/30/49/569883049.db2.gz ROCOLDYRSZNXGK-UHFFFAOYSA-N 0 0 479.536 6.941 50 5 JKBARN O=C(c1cccs1)N1N=C(c2cccc(Br)c2)C[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000225782981 570021464 /nfs/dbraw/zinc/02/14/64/570021464.db2.gz RBVXHWKQGPJAOO-GOSISDBHSA-N 0 0 456.321 5.410 50 5 JKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN21 ZINC000226939811 570039562 /nfs/dbraw/zinc/03/95/62/570039562.db2.gz UPLQGFQGTUNAID-GGAORHGYSA-N 0 0 464.319 5.774 50 5 JKBARN COC(=O)CN1[C@H](c2cccc([N+](=O)[O-])c2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000239296962 570050283 /nfs/dbraw/zinc/05/02/83/570050283.db2.gz DMMHNRQEFOHLAQ-DHIUTWEWSA-N 0 0 482.334 5.046 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000239347240 570051131 /nfs/dbraw/zinc/05/11/31/570051131.db2.gz MMUJSLQDYYSGBU-YKSBVNFPSA-N 0 0 465.893 5.508 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000239358408 570051200 /nfs/dbraw/zinc/05/12/00/570051200.db2.gz NGEFEWFZSOFQTB-GGAORHGYSA-N 0 0 470.312 6.153 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4cccs4)C[C@H](C)C[C@@H]3[C@H]2c2cccs2)n1 ZINC000245241233 570058420 /nfs/dbraw/zinc/05/84/20/570058420.db2.gz ZIIBGJLLXHGQHL-GGBQLWFKSA-N 0 0 481.603 5.617 50 5 JKBARN COc1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@H]2[N+](=O)[O-])cc1OC ZINC000245311681 570063543 /nfs/dbraw/zinc/06/35/43/570063543.db2.gz QDIXKEGDBTYJGN-GGLXGSTNSA-N 0 0 490.943 5.253 50 5 JKBARN CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=O)N(CCc3ccccc3)C2=O)[C@H]1CCC ZINC000245325253 570064112 /nfs/dbraw/zinc/06/41/12/570064112.db2.gz DKWKOZZKOLAJTN-YIXXDRMTSA-N 0 0 492.576 5.074 50 5 JKBARN CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@H]1CCC ZINC000245325586 570064247 /nfs/dbraw/zinc/06/42/47/570064247.db2.gz FXMQFUVZDQRIIR-ATIYNZHBSA-N 0 0 478.549 5.031 50 5 JKBARN Cc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N(C)[C@H]3c3ccccc3)C2=O)c(C)c1 ZINC000245327334 570065123 /nfs/dbraw/zinc/06/51/23/570065123.db2.gz OMTYQVAQPCYTCY-WNCULLNHSA-N 0 0 484.512 5.055 50 5 JKBARN C[C@@H]1CC[C@H]2C(=O)N(c3ccc(N(CCc4ccccc4)Cc4ccccc4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000245343202 570067254 /nfs/dbraw/zinc/06/72/54/570067254.db2.gz HWTGULARZMMZMJ-QGDZQMKYSA-N 0 0 497.595 5.770 50 5 JKBARN C[C@@H]1CCCN(c2c(F)c(N3CCCC[C@H]3C)c(F)c3sc4nc5ccccc5n4c(=O)c32)C1 ZINC000248066980 570073395 /nfs/dbraw/zinc/07/33/95/570073395.db2.gz FCYJNTRCGZYKFT-HZPDHXFCSA-N 0 0 482.600 5.956 50 5 JKBARN CN(C)c1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@H]3[C@@H]2[N+](=O)[O-])cc1 ZINC000248085238 570073777 /nfs/dbraw/zinc/07/37/77/570073777.db2.gz WGCKGYUFBBLHEK-ASDGIDEWSA-N 0 0 473.960 5.302 50 5 JKBARN CN(C)c1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@H]3[C@H]2[N+](=O)[O-])cc1 ZINC000248085239 570073782 /nfs/dbraw/zinc/07/37/82/570073782.db2.gz WGCKGYUFBBLHEK-QEGGNFSNSA-N 0 0 473.960 5.302 50 5 JKBARN c1ccc2sc(-c3cc4c(ccc5ccccc54)oc3=Nc3cccc4ccccc43)nc2c1 ZINC000252428078 570080342 /nfs/dbraw/zinc/08/03/42/570080342.db2.gz PHVLGLMGNUEIQK-UHFFFAOYSA-N 0 0 454.554 8.248 50 5 JKBARN COc1ccc2c3ccc(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)cc3oc(=O)c2c1 ZINC000253370117 570095173 /nfs/dbraw/zinc/09/51/73/570095173.db2.gz MIYOYFIMBXNMNL-OAQYLSRUSA-N 0 0 469.534 5.190 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H]([N+](=O)[O-])[C@@]4(Cl)CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000257348786 570152531 /nfs/dbraw/zinc/15/25/31/570152531.db2.gz IUOUNLSFGGCHFC-SIKHBXEDSA-N 0 0 466.106 7.293 50 5 JKBARN C[C@]12CCC[C@@H]1[C@@H]1C[C@@H]3O[C@@]34C[C@H](OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC[C@@]4(C)[C@@H]1CC2 ZINC000257350041 570153066 /nfs/dbraw/zinc/15/30/66/570153066.db2.gz UHBQQROSQQYOOK-MZZCBEQMSA-N 0 0 484.549 5.593 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@](Cl)([N+](=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257350210 570153121 /nfs/dbraw/zinc/15/31/21/570153121.db2.gz VPFGMEFQGQTRJH-DLDPTGDWSA-N 0 0 452.123 8.320 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]21C)[C@]1(C)CCCC[C@@H]1C[C@]3(Cl)[N+](=O)[O-] ZINC000257350347 570153155 /nfs/dbraw/zinc/15/31/55/570153155.db2.gz WLCMLNQXGZCMEO-JLWLVMJVSA-N 0 0 452.123 8.320 50 5 JKBARN COc1cc2ccc3c(CCN(C)C(=O)NC4CCCCC4)cc(OC)c(OC)c3c2cc1OC ZINC000263585223 570170913 /nfs/dbraw/zinc/17/09/13/570170913.db2.gz GLZQYOCCVKUKOD-UHFFFAOYSA-N 0 0 480.605 5.544 50 5 biogenic JKBARN CCC(CC)C(=O)N(C)CCc1cc(OC)c(OC)c2c1ccc1cc(OC)c(OC)cc12 ZINC000263586062 570171466 /nfs/dbraw/zinc/17/14/66/570171466.db2.gz PLGGCZCHMCDDHQ-UHFFFAOYSA-N 0 0 453.579 5.465 50 5 biogenic JKBARN CCOC(=O)c1c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)sc(C)c1-c1ccc(OC)cc1 ZINC000000663017 193883591 /nfs/dbraw/zinc/88/35/91/193883591.db2.gz HSWAFLLRHJMTGX-UHFFFAOYSA-N 0 0 470.503 5.078 50 5 JKBARN Cc1cc(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)ccc1[N+](=O)[O-] ZINC000000677012 193892531 /nfs/dbraw/zinc/89/25/31/193892531.db2.gz JURVEQNPXYFHJI-UHFFFAOYSA-N 0 0 452.264 5.726 50 5 JKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000000753000 193910128 /nfs/dbraw/zinc/91/01/28/193910128.db2.gz GDLAYXAUWKXUNC-UHFFFAOYSA-N 0 0 476.492 6.492 50 5 JKBARN Cc1nn(S(=O)(=O)c2ccccc2[N+](=O)[O-])c(-c2ccccc2)c1Sc1ccccc1 ZINC000000955211 193991788 /nfs/dbraw/zinc/99/17/88/193991788.db2.gz RQRGLHAQUVJSCE-UHFFFAOYSA-N 0 0 451.529 5.155 50 5 JKBARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(COc2ccccc2Br)o1 ZINC000000998350 194000433 /nfs/dbraw/zinc/00/04/33/194000433.db2.gz AMTQLBNIFZUJRU-UHFFFAOYSA-N 0 0 474.292 5.391 50 5 JKBARN COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(-c3ccc(C(F)(F)F)cn3)no2)cc1 ZINC000001047044 194008643 /nfs/dbraw/zinc/00/86/43/194008643.db2.gz BLKRTRBDBMUCNH-UHFFFAOYSA-N 0 0 458.352 5.527 50 5 JKBARN O=[N+]([O-])c1cc(Br)c(Oc2cncc(Cl)c2)cc1Oc1cncc(Cl)c1 ZINC000001046942 194008658 /nfs/dbraw/zinc/00/86/58/194008658.db2.gz WBBASBDLZZYUTN-UHFFFAOYSA-N 0 0 457.067 6.039 50 5 JKBARN O=C(CSc1nnc2c3ccccc3c3ccccc3c2n1)Nc1ccc(Br)cn1 ZINC000001010381 194002696 /nfs/dbraw/zinc/00/26/96/194002696.db2.gz AMWQKTCTSAVCDZ-UHFFFAOYSA-N 0 0 476.359 5.220 50 5 JKBARN Cc1ccccc1NC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1N1CCCCC1 ZINC000001059530 194012160 /nfs/dbraw/zinc/01/21/60/194012160.db2.gz GKEFRRSGHNOOKZ-UHFFFAOYSA-N 0 0 458.518 5.398 50 5 JKBARN O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001064745 194013611 /nfs/dbraw/zinc/01/36/11/194013611.db2.gz LLIUZYQXCQBQHI-UHFFFAOYSA-N 0 0 460.833 5.964 50 5 JKBARN O=C(c1ccc(Sc2nnc(Cc3ccccc3)n2-c2ccccc2)c([N+](=O)[O-])c1)N1CCCC1 ZINC000001067254 194014845 /nfs/dbraw/zinc/01/48/45/194014845.db2.gz RFGAHLOPQGBNGD-UHFFFAOYSA-N 0 0 485.569 5.154 50 5 JKBARN O=C1Nc2cc(Cl)ccc2Oc2cc([N+](=O)[O-])cc(Oc3ccccc3Br)c21 ZINC000001071138 194016068 /nfs/dbraw/zinc/01/60/68/194016068.db2.gz KJNAMQLOPMEZMN-UHFFFAOYSA-N 0 0 461.655 6.161 50 5 JKBARN COc1cc(C(=O)Nc2ccc(F)cc2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000001072397 194016487 /nfs/dbraw/zinc/01/64/87/194016487.db2.gz YCMHZZHPDZDHNO-UHFFFAOYSA-N 0 0 450.344 5.806 50 5 JKBARN O=C(Nc1ccccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(C(F)(F)F)cc1 ZINC000001076661 194018483 /nfs/dbraw/zinc/01/84/83/194018483.db2.gz NINNNKVMEJSUKH-UHFFFAOYSA-N 0 0 463.799 5.772 50 5 JKBARN O=C(CN1C(=O)S/C(=C/c2c3ccccc3cc3ccccc32)C1=O)Nc1ccc2c(c1)OCO2 ZINC000001101103 194024288 /nfs/dbraw/zinc/02/42/88/194024288.db2.gz KWNZGFJULOTEBL-ZMOGYAJESA-N 0 0 482.517 5.397 50 5 JKBARN O=C(CN1C(=O)S/C(=C\c2c3ccccc3cc3ccccc32)C1=O)Nc1ccc2c(c1)OCCO2 ZINC000001102742 194024543 /nfs/dbraw/zinc/02/45/43/194024543.db2.gz YFWHRKPLFCWVAW-MYYYXRDXSA-N 0 0 496.544 5.439 50 5 JKBARN CCOC(=O)c1oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c(=O)c1-c1ccccc1OC ZINC000001105755 194025570 /nfs/dbraw/zinc/02/55/70/194025570.db2.gz CDFRRJPNLYNDDE-UHFFFAOYSA-N 0 0 475.453 5.133 50 5 JKBARN COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1NC(=O)c1ccccc1Cl ZINC000001108242 194026089 /nfs/dbraw/zinc/02/60/89/194026089.db2.gz BGJARJZKBXISNS-UHFFFAOYSA-N 0 0 460.273 5.415 50 5 JKBARN COc1ccccc1C(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1-c1ccccc1 ZINC000001109390 194026783 /nfs/dbraw/zinc/02/67/83/194026783.db2.gz MVLWONPJWJKHBN-UHFFFAOYSA-N 0 0 461.499 5.468 50 5 JKBARN COc1ccccc1NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCCC2 ZINC000001081670 194020469 /nfs/dbraw/zinc/02/04/69/194020469.db2.gz NYVVOHOYVALMRH-UHFFFAOYSA-N 0 0 465.531 5.438 50 5 JKBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 ZINC000001123584 194035063 /nfs/dbraw/zinc/03/50/63/194035063.db2.gz FDHVWJIHLSPKKC-UHFFFAOYSA-N 0 0 451.482 5.618 50 5 JKBARN O=C(OCc1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1)[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000001125040 194035578 /nfs/dbraw/zinc/03/55/78/194035578.db2.gz YZHWKKZSPOYXQK-KRWDZBQOSA-N 0 0 466.877 5.137 50 5 JKBARN COc1cc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)ccc1NC(=O)c1ccccc1Cl ZINC000001127639 194037015 /nfs/dbraw/zinc/03/70/15/194037015.db2.gz NPEKGODJORIGTE-UHFFFAOYSA-N 0 0 491.887 6.021 50 5 JKBARN O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001128128 194037511 /nfs/dbraw/zinc/03/75/11/194037511.db2.gz WXYNSLCNVMPYPK-UHFFFAOYSA-N 0 0 459.849 5.494 50 5 JKBARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000001146549 194047985 /nfs/dbraw/zinc/04/79/85/194047985.db2.gz BSWSGNNGFMTEHZ-MTJSOVHGSA-N 0 0 477.498 5.147 50 5 JKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(Cl)c1OCC ZINC000001147427 194048694 /nfs/dbraw/zinc/04/86/94/194048694.db2.gz XJYIYSYGKRYJTE-WQRHYEAKSA-N 0 0 462.911 5.282 50 5 JKBARN O=C1NC(=Cc2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C(=O)N1c1cccc(Cl)c1 ZINC000001132275 194039877 /nfs/dbraw/zinc/03/98/77/194039877.db2.gz OBQPETMYLRJSPG-WSDLNYQXSA-N 0 0 472.888 5.349 50 5 JKBARN O=C(CCSc1ccc([N+](=O)[O-])cc1Cl)Nc1ccc(Br)c2cccnc12 ZINC000001132762 194040469 /nfs/dbraw/zinc/04/04/69/194040469.db2.gz REEFFKWMNAEXAN-UHFFFAOYSA-N 0 0 466.744 5.680 50 5 JKBARN O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001170391 194059385 /nfs/dbraw/zinc/05/93/85/194059385.db2.gz FWQSHOUTSWAGET-UHFFFAOYSA-N 0 0 461.861 5.141 50 5 JKBARN C[C@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000001148717 194049438 /nfs/dbraw/zinc/04/94/38/194049438.db2.gz CYSUBPLGSZYQTJ-ZDUSSCGKSA-N 0 0 453.495 5.425 50 5 JKBARN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000001149056 194049648 /nfs/dbraw/zinc/04/96/48/194049648.db2.gz NBJSEIYXLWLESL-UHFFFAOYSA-N 0 0 499.854 5.320 50 5 JKBARN O=C(Oc1ccc(Br)cc1C(=S)N1CCCC1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001157458 194053183 /nfs/dbraw/zinc/05/31/83/194053183.db2.gz IJGYWOLUMJHEOA-UHFFFAOYSA-N 0 0 469.744 5.001 50 5 JKBARN CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(Cl)c4)nc3c2)cc1[N+](=O)[O-] ZINC000001158476 194053785 /nfs/dbraw/zinc/05/37/85/194053785.db2.gz CANZPLZMKZBKQF-UHFFFAOYSA-N 0 0 467.865 5.716 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001208509 194070702 /nfs/dbraw/zinc/07/07/02/194070702.db2.gz MLTSVYQTQWHODA-UHFFFAOYSA-N 0 0 472.682 6.071 50 5 JKBARN O=C(Nc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000001198841 194068322 /nfs/dbraw/zinc/06/83/22/194068322.db2.gz PYYRGMBXIOLVHG-UHFFFAOYSA-N 0 0 478.464 5.908 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 ZINC000001206309 194070017 /nfs/dbraw/zinc/07/00/17/194070017.db2.gz BDDJHJDPKGAPPZ-SDNWHVSQSA-N 0 0 467.437 6.021 50 5 JKBARN Cc1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5ccc([N+](=O)[O-])cc5C)o4)c3C)nc2c1 ZINC000001206769 194070030 /nfs/dbraw/zinc/07/00/30/194070030.db2.gz OHDNBFBDVPOGJX-UHFFFAOYSA-N 0 0 467.481 6.841 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000001172315 194060662 /nfs/dbraw/zinc/06/06/62/194060662.db2.gz GBPCOWYWZDLDSN-UHFFFAOYSA-N 0 0 476.558 5.271 50 5 JKBARN O=C(NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000001176822 194061993 /nfs/dbraw/zinc/06/19/93/194061993.db2.gz VDONXUFMDBJQLA-UHFFFAOYSA-N 0 0 489.340 5.281 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1-c1[nH]c(-c2cc(OC)c(OC)cc2OC)nc1-c1ccccc1 ZINC000001177672 194062356 /nfs/dbraw/zinc/06/23/56/194062356.db2.gz YTPXMFWQOMGLQR-UHFFFAOYSA-N 0 0 461.474 5.353 50 5 JKBARN Cc1c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1-c1nc2cc(Cl)ccc2o1 ZINC000001177787 194062562 /nfs/dbraw/zinc/06/25/62/194062562.db2.gz JMXLHYWHULGLCY-UHFFFAOYSA-N 0 0 466.906 5.492 50 5 JKBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 ZINC000001207057 194070399 /nfs/dbraw/zinc/07/03/99/194070399.db2.gz OSMRJQWXUMWASN-UHFFFAOYSA-N 0 0 458.257 5.727 50 5 JKBARN O=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc2c(Br)cccc12 ZINC000001181065 194063151 /nfs/dbraw/zinc/06/31/51/194063151.db2.gz FDIYSNJYVPJUNH-UHFFFAOYSA-N 0 0 464.728 5.291 50 5 JKBARN COc1cc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc(OC)c1OC ZINC000001184804 194064056 /nfs/dbraw/zinc/06/40/56/194064056.db2.gz JBMRFFIVGRIILJ-UHFFFAOYSA-N 0 0 478.530 5.161 50 5 JKBARN O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccc(-c2nc3ccccc3[nH]2)cc1 ZINC000001234096 194077552 /nfs/dbraw/zinc/07/75/52/194077552.db2.gz MWRHFAPXYKTIAR-UHFFFAOYSA-N 0 0 476.448 5.731 50 5 JKBARN COc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000001233486 194077562 /nfs/dbraw/zinc/07/75/62/194077562.db2.gz BAGBRQFRXOWPMY-UHFFFAOYSA-N 0 0 461.499 5.655 50 5 JKBARN O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1)c1cccc([N+](=O)[O-])c1 ZINC000001210842 194071263 /nfs/dbraw/zinc/07/12/63/194071263.db2.gz PJWQIKBJHDREAF-UHFFFAOYSA-N 0 0 479.448 5.440 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000001216463 194072922 /nfs/dbraw/zinc/07/29/22/194072922.db2.gz HFZZOFWNFNPCTR-UHFFFAOYSA-N 0 0 472.682 6.071 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)n1ccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1 ZINC000001389984 194114072 /nfs/dbraw/zinc/11/40/72/194114072.db2.gz CKFHQPTUEQMSQA-UHFFFAOYSA-N 0 0 451.841 5.518 50 5 JKBARN O=C(Nc1ccc(C(F)(F)F)cc1)c1sccc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000001401453 194115084 /nfs/dbraw/zinc/11/50/84/194115084.db2.gz YFQHOHHMTOZRTB-UHFFFAOYSA-N 0 0 476.354 6.739 50 5 JKBARN COc1cc(Br)cc2c1O[C@H](c1ccc([N+](=O)[O-])cc1)N1N=C(c3ccco3)C[C@H]21 ZINC000001407915 194116335 /nfs/dbraw/zinc/11/63/35/194116335.db2.gz GQXFCZYDPCPUCS-DYESRHJHSA-N 0 0 470.279 5.201 50 5 JKBARN Cc1nn(C(=O)COc2ccccc2Br)c(C)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000001471313 194125266 /nfs/dbraw/zinc/12/52/66/194125266.db2.gz YBYHBGAXRGYASD-UHFFFAOYSA-N 0 0 462.325 5.041 50 5 JKBARN Cc1ccc(Oc2ccc(N3C(=O)c4ccc(Oc5cccc([N+](=O)[O-])c5)cc4C3=O)cc2)cc1 ZINC000001517409 194127345 /nfs/dbraw/zinc/12/73/45/194127345.db2.gz HGDNKOPFUYBWPM-UHFFFAOYSA-N 0 0 466.449 6.288 50 5 JKBARN O=C(N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000001787089 194140148 /nfs/dbraw/zinc/14/01/48/194140148.db2.gz HGJXEHCJIYUYJU-CQSZACIVSA-N 0 0 491.080 5.805 50 5 JKBARN Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)cc1 ZINC000001661659 194130797 /nfs/dbraw/zinc/13/07/97/194130797.db2.gz RHZWXDJGHJAAIP-UHFFFAOYSA-N 0 0 485.613 6.122 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nnc3c4ccccc4n(Cc4ccc([N+](=O)[O-])cc4)c3n2)cc1 ZINC000001744934 194133323 /nfs/dbraw/zinc/13/33/23/194133323.db2.gz HTLIYDYJMGVNJO-UHFFFAOYSA-N 0 0 472.486 5.137 50 5 JKBARN Cc1cc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000001862526 194150867 /nfs/dbraw/zinc/15/08/67/194150867.db2.gz DXXQDDFBMOUGDL-UHFFFAOYSA-N 0 0 456.323 5.212 50 5 JKBARN O=C(COC(=O)c1cccc(Br)c1)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000001858046 194150358 /nfs/dbraw/zinc/15/03/58/194150358.db2.gz DLZPQXSVVSSWQI-UHFFFAOYSA-N 0 0 490.693 5.843 50 5 JKBARN CCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@H]1C ZINC000001814472 194145099 /nfs/dbraw/zinc/14/50/99/194145099.db2.gz ITYFKNBHCLDCTL-ZBLYBZFDSA-N 0 0 485.584 6.688 50 5 JKBARN CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000001824985 194147118 /nfs/dbraw/zinc/14/71/18/194147118.db2.gz FJLRRZKJYPCOBE-RUZDIDTESA-N 0 0 469.368 7.037 50 5 JKBARN CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000001824986 194147134 /nfs/dbraw/zinc/14/71/34/194147134.db2.gz FJLRRZKJYPCOBE-VWLOTQADSA-N 0 0 469.368 7.037 50 5 JKBARN Nc1c(C(=O)OC2CCCCC2)c2nc3ccccc3nc2n1-c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001873552 194151661 /nfs/dbraw/zinc/15/16/61/194151661.db2.gz PIKLTKMEGUWNJO-UHFFFAOYSA-N 0 0 465.897 5.207 50 5 JKBARN CCOc1ccc(-c2cc(=O)c3c(C)oc(C)c3c(OC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000001876562 194151668 /nfs/dbraw/zinc/15/16/68/194151668.db2.gz PSFLDIQTQHAZFB-UHFFFAOYSA-N 0 0 459.454 5.603 50 5 JKBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc([N+](=O)[O-])c1)N(c1nnc(CC(C)C)s1)C3=O ZINC000001876598 194151741 /nfs/dbraw/zinc/15/17/41/194151741.db2.gz WWYVWJQSSJBKNE-OAQYLSRUSA-N 0 0 490.541 5.118 50 5 JKBARN CCC(CC)COC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000001899650 194153659 /nfs/dbraw/zinc/15/36/59/194153659.db2.gz NFXCPWCERVGJHI-UHFFFAOYSA-N 0 0 467.913 5.311 50 5 JKBARN O=c1c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc(C(F)(F)F)c1-c1ccc(Cl)cc1 ZINC000001940988 194156205 /nfs/dbraw/zinc/15/62/05/194156205.db2.gz KKOOHQITHRWVSQ-UHFFFAOYSA-N 0 0 475.806 6.619 50 5 JKBARN O=C(Nc1cccc2c(NC(=O)c3ccc([N+](=O)[O-])cc3)cccc12)c1ccc([N+](=O)[O-])cc1 ZINC000002023689 194156468 /nfs/dbraw/zinc/15/64/68/194156468.db2.gz ZKBBIWXRYGNNCN-UHFFFAOYSA-N 0 0 456.414 5.161 50 5 JKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3ccc([N+](=O)[O-])cc3s1)CCCC2 ZINC000002701957 194164083 /nfs/dbraw/zinc/16/40/83/194164083.db2.gz BCLWKCXQAVJOJC-UHFFFAOYSA-N 0 0 477.589 5.052 50 5 JKBARN Cc1c(Cl)cccc1N[C@H](CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002821691 194165972 /nfs/dbraw/zinc/16/59/72/194165972.db2.gz VNSVOLKDDYZSSA-JOCHJYFZSA-N 0 0 480.904 5.036 50 5 JKBARN CCOc1ccc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)cc1[N+](=O)[O-] ZINC000002953280 194178431 /nfs/dbraw/zinc/17/84/31/194178431.db2.gz OXSKVJXVZMLTBC-UHFFFAOYSA-N 0 0 479.920 6.831 50 5 JKBARN O=C(CSc1nc2c3cc([N+](=O)[O-])ccc3sc2c(=O)n1Cc1ccco1)c1ccccc1 ZINC000002960380 194181265 /nfs/dbraw/zinc/18/12/65/194181265.db2.gz KMQNPAINWGEEHW-UHFFFAOYSA-N 0 0 477.523 5.136 50 5 JKBARN COc1ccc(CCNc2nc(SCc3cccc([N+](=O)[O-])c3)nc3ccccc32)cc1OC ZINC000002948755 194176909 /nfs/dbraw/zinc/17/69/09/194176909.db2.gz XNJHKTSGSBAGFL-UHFFFAOYSA-N 0 0 476.558 5.502 50 5 JKBARN COc1cc(Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc32)cc(OC)c1OC ZINC000002948889 194176995 /nfs/dbraw/zinc/17/69/95/194176995.db2.gz YGFHAAKLXDQPRY-UHFFFAOYSA-N 0 0 478.530 5.600 50 5 JKBARN CCCC[C@@H](Sc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21)C(=O)OCC ZINC000002969117 194186849 /nfs/dbraw/zinc/18/68/49/194186849.db2.gz MSBLHGSEBLFMDG-LJQANCHMSA-N 0 0 465.535 5.067 50 5 JKBARN O=c1c2cc(N3CCCCC3)ccc2nc(SCc2cccc([N+](=O)[O-])c2)n1Cc1ccccc1 ZINC000002974107 194190479 /nfs/dbraw/zinc/19/04/79/194190479.db2.gz ASGRSWGLCCZHNC-UHFFFAOYSA-N 0 0 486.597 5.636 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)c1cccc([N+](=O)[O-])c1)CC2 ZINC000003006683 194201584 /nfs/dbraw/zinc/20/15/84/194201584.db2.gz AOSGQSPCLGJAOI-DEOSSOPVSA-N 0 0 476.529 5.047 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)c1cccc([N+](=O)[O-])c1C)CC2 ZINC000003006846 194201944 /nfs/dbraw/zinc/20/19/44/194201944.db2.gz PYNWZIQOAJLWAS-RUZDIDTESA-N 0 0 490.556 5.356 50 5 JKBARN CCOC(=O)c1sc2nc(SCc3cccc([N+](=O)[O-])c3)n(Cc3ccccc3)c(=O)c2c1C ZINC000003010456 194203799 /nfs/dbraw/zinc/20/37/99/194203799.db2.gz BIOCITIFBXJNBF-UHFFFAOYSA-N 0 0 495.582 5.192 50 5 JKBARN O=C1c2ccccc2N[C@H](c2ccccc2OCc2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000002997587 194198249 /nfs/dbraw/zinc/19/82/49/194198249.db2.gz UDXJORDIMUFMGQ-SANMLTNESA-N 0 0 451.482 5.945 50 5 JKBARN Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1C ZINC000002998646 194198518 /nfs/dbraw/zinc/19/85/18/194198518.db2.gz BWNHJOUVJOKUFV-UHFFFAOYSA-N 0 0 460.486 5.023 50 5 JKBARN Cc1cc2nc(-c3ccc(Cl)c(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)c3)oc2cc1C ZINC000003002476 194199614 /nfs/dbraw/zinc/19/96/14/194199614.db2.gz XGJRVWDRILYJDQ-UHFFFAOYSA-N 0 0 456.285 6.579 50 5 JKBARN O=c1c2ccccc2nc(-c2ccc(Cl)cc2Cl)n1CCCOc1ccccc1[N+](=O)[O-] ZINC000003003601 194199884 /nfs/dbraw/zinc/19/98/84/194199884.db2.gz AFXGHQWWZSWIJM-UHFFFAOYSA-N 0 0 470.312 5.748 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Nc2ccc(-c3noc(COc4ccccc4[N+](=O)[O-])n3)cc2)cc1 ZINC000003013695 194206816 /nfs/dbraw/zinc/20/68/16/194206816.db2.gz IKFJCRPVQIGTCH-UHFFFAOYSA-N 0 0 472.501 5.774 50 5 JKBARN O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)c1cccc([N+](=O)[O-])c1 ZINC000003017397 194207559 /nfs/dbraw/zinc/20/75/59/194207559.db2.gz SMLPEGSPUNZNKD-UHFFFAOYSA-N 0 0 453.829 5.699 50 5 JKBARN Cc1cccc(N2CCN(C(=O)c3ccc(Sc4ccc(F)cc4)c([N+](=O)[O-])c3)CC2)c1C ZINC000003020200 194208391 /nfs/dbraw/zinc/20/83/91/194208391.db2.gz YIVKKALPAFGZPV-UHFFFAOYSA-N 0 0 465.550 5.464 50 5 JKBARN O=C(N[C@@H](Sc1nc2ccccc2s1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000003066176 194223502 /nfs/dbraw/zinc/22/35/02/194223502.db2.gz IVGJHRFORPPNQP-AWEZNQCLSA-N 0 0 462.767 5.423 50 5 JKBARN O=C(N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cccc2ccccc21 ZINC000003051425 194219046 /nfs/dbraw/zinc/21/90/46/194219046.db2.gz PFNATKSEPCLXPF-SFHVURJKSA-N 0 0 497.791 5.161 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1nc(-c2ccc(Cl)cc2)c2ncc(C(F)(F)F)cc21 ZINC000003134931 194230392 /nfs/dbraw/zinc/23/03/92/194230392.db2.gz DKXABHCNFIPMIG-UHFFFAOYSA-N 0 0 486.759 6.687 50 5 JKBARN O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1 ZINC000003142889 194231400 /nfs/dbraw/zinc/23/14/00/194231400.db2.gz XSBXRAOIMGPTMG-UHFFFAOYSA-N 0 0 477.432 5.996 50 5 JKBARN Cc1c(Sc2ccccc2[N+](=O)[O-])c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003164402 194232735 /nfs/dbraw/zinc/23/27/35/194232735.db2.gz DHPIXAYBGOYYSP-UHFFFAOYSA-N 0 0 467.890 6.100 50 5 JKBARN CC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)C[C@H]1C ZINC000003170579 194233607 /nfs/dbraw/zinc/23/36/07/194233607.db2.gz KPCVRYXPCAIGRR-WAIKUNEKSA-N 0 0 463.921 5.781 50 5 JKBARN CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(C(C)(C)CC)c1 ZINC000003190274 194236667 /nfs/dbraw/zinc/23/66/67/194236667.db2.gz ZUAUHOGKVXHHOK-UHFFFAOYSA-N 0 0 475.029 7.421 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Oc2ccc(Sc3ccccc3[N+](=O)[O-])c3ccccc23)cc1 ZINC000003191346 194236887 /nfs/dbraw/zinc/23/68/87/194236887.db2.gz UXDJXAMUFHVGCT-UHFFFAOYSA-N 0 0 457.551 7.416 50 5 JKBARN COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1[N+](=O)[O-] ZINC000003108387 194226763 /nfs/dbraw/zinc/22/67/63/194226763.db2.gz INBCACWPLZUZQW-UHFFFAOYSA-N 0 0 468.263 5.426 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003115211 194227542 /nfs/dbraw/zinc/22/75/42/194227542.db2.gz WFILCXDFEALVDG-UHFFFAOYSA-N 0 0 473.228 5.870 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C/S(=O)(=O)N2c3ccccc3C=C[C@@H]2c2c[nH]c3ccccc32)cc1 ZINC000003219087 194241783 /nfs/dbraw/zinc/24/17/83/194241783.db2.gz NJOHJOYCEFKTEK-KVACCUTFSA-N 0 0 457.511 5.651 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](OC(=O)c1ccc2ccccc2n1)c1ccccc1 ZINC000003224046 194243383 /nfs/dbraw/zinc/24/33/83/194243383.db2.gz NVXPWOWNJZNHCQ-QFIPXVFZSA-N 0 0 461.861 5.333 50 5 JKBARN O=C(COC(=O)c1c2ccccc2cc2ccccc21)Nc1c(Cl)cc(Cl)cc1Cl ZINC000003235601 194247000 /nfs/dbraw/zinc/24/70/00/194247000.db2.gz HTCUGQKPCZMBSM-UHFFFAOYSA-N 0 0 458.728 6.749 50 5 JKBARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1)OCc1ccc([N+](=O)[O-])cc1 ZINC000003261883 194255487 /nfs/dbraw/zinc/25/54/87/194255487.db2.gz CYEZXUOHIOOBMO-SDNWHVSQSA-N 0 0 459.889 5.858 50 5 JKBARN Cc1c(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc2c3ccccc3c(=O)oc12 ZINC000003273253 194259215 /nfs/dbraw/zinc/25/92/15/194259215.db2.gz GKPTZDHNKYVNCD-UHFFFAOYSA-N 0 0 461.823 5.944 50 5 JKBARN O=C(OCc1nc2ccccc2s1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003282868 194262781 /nfs/dbraw/zinc/26/27/81/194262781.db2.gz VRNDOOJNVKQNOB-UHFFFAOYSA-N 0 0 452.875 5.446 50 5 JKBARN Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)cc1[N+](=O)[O-] ZINC000003286121 194264687 /nfs/dbraw/zinc/26/46/87/194264687.db2.gz SBADQDATIJTZKK-UHFFFAOYSA-N 0 0 493.976 5.594 50 5 JKBARN O=C(O[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc([N+](=O)[O-])o1 ZINC000003303858 194273958 /nfs/dbraw/zinc/27/39/58/194273958.db2.gz MLKCIRSPFTXWHJ-KRWDZBQOSA-N 0 0 468.771 5.397 50 5 JKBARN O=C(O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc([N+](=O)[O-])o1 ZINC000003303860 194274013 /nfs/dbraw/zinc/27/40/13/194274013.db2.gz MLKCIRSPFTXWHJ-QGZVFWFLSA-N 0 0 468.771 5.397 50 5 JKBARN Cc1ccc(NC(=O)[C@@H](OC(=O)c2c3ccccc3cc3ccccc32)c2ccccc2)cc1Cl ZINC000003321197 194281096 /nfs/dbraw/zinc/28/10/96/194281096.db2.gz VYVAVEWODNOKAT-NDEPHWFRSA-N 0 0 479.963 7.492 50 5 JKBARN CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000003325257 194282565 /nfs/dbraw/zinc/28/25/65/194282565.db2.gz ZRLYFERFZYSTDO-QFIPXVFZSA-N 0 0 477.944 5.488 50 5 JKBARN O=[N+]([O-])c1cc(Cn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)c2c(c1)COCO2 ZINC000003325266 194282614 /nfs/dbraw/zinc/28/26/14/194282614.db2.gz WZVSTFOYGPCWEH-UHFFFAOYSA-N 0 0 486.311 5.745 50 5 JKBARN CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000003325260 194282683 /nfs/dbraw/zinc/28/26/83/194282683.db2.gz ZRLYFERFZYSTDO-JOCHJYFZSA-N 0 0 477.944 5.488 50 5 JKBARN CC(C)c1ccc(-n2c(=O)c3ccccc3nc2SCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1 ZINC000003330587 194285326 /nfs/dbraw/zinc/28/53/26/194285326.db2.gz MBLFMDMIHMAOEP-UHFFFAOYSA-N 0 0 489.553 5.576 50 5 JKBARN COc1cc2c(cc1NC(=O)c1ccc(Sc3nncn3C)c([N+](=O)[O-])c1)oc1ccccc12 ZINC000003348321 194294872 /nfs/dbraw/zinc/29/48/72/194294872.db2.gz ZJXQYXIQOYARKX-UHFFFAOYSA-N 0 0 475.486 5.035 50 5 JKBARN CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCc3cc(=O)oc4ccc5ccccc5c34)c2C1 ZINC000003336871 194288282 /nfs/dbraw/zinc/28/82/82/194288282.db2.gz LXFQGOLXOCQNMC-OAQYLSRUSA-N 0 0 491.587 7.002 50 5 JKBARN COc1ccc(-c2csc(NC(=O)CSc3nc4ccc([N+](=O)[O-])cc4s3)n2)cc1 ZINC000003339598 194289539 /nfs/dbraw/zinc/28/95/39/194289539.db2.gz PGLHKNBFLLYXTL-UHFFFAOYSA-N 0 0 458.546 5.067 50 5 JKBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cc(-c2ccccc2)nc2ccccc21 ZINC000003355188 194297743 /nfs/dbraw/zinc/29/77/43/194297743.db2.gz ZOTVAEBMXLGPGS-UHFFFAOYSA-N 0 0 457.485 6.518 50 5 JKBARN CCOc1ccc(-c2nc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)sc2C)cc1 ZINC000003356075 194298226 /nfs/dbraw/zinc/29/82/26/194298226.db2.gz AADBYJYQTNKDSZ-UHFFFAOYSA-N 0 0 456.523 6.029 50 5 JKBARN Cc1cc(Oc2cc(Oc3ccc(Cl)c(C)c3)c(C(F)(F)F)cc2[N+](=O)[O-])ccc1Cl ZINC000003408578 194314821 /nfs/dbraw/zinc/31/48/21/194314821.db2.gz RSOYMDZGHDKUGK-UHFFFAOYSA-N 0 0 472.246 8.122 50 5 JKBARN O=[N+]([O-])c1ccc(Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)cc1C(F)(F)F ZINC000003413809 194316541 /nfs/dbraw/zinc/31/65/41/194316541.db2.gz VJRKEPWQHKDQRA-LLVKDONJSA-N 0 0 456.471 5.264 50 5 JKBARN O=C(CSc1ncnc2scc(-c3ccccc3)c21)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000003430869 194321829 /nfs/dbraw/zinc/32/18/29/194321829.db2.gz ATTKDYWDWLDLLT-UHFFFAOYSA-N 0 0 456.936 5.651 50 5 JKBARN COCCN(C(=O)c1cc(Br)ccc1Cl)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000003449127 194328298 /nfs/dbraw/zinc/32/82/98/194328298.db2.gz KDDLULXZYFWNKG-UHFFFAOYSA-N 0 0 496.770 5.427 50 5 JKBARN COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1-c1ccccc1 ZINC000003452406 194329432 /nfs/dbraw/zinc/32/94/32/194329432.db2.gz KCNWREOMAVSYBH-OAHLLOKOSA-N 0 0 493.520 5.110 50 5 JKBARN CC1(C)c2ccccc2N(CC(=O)NCc2ccc(Cl)cc2)[C@@]12C=Cc1cc([N+](=O)[O-])ccc1O2 ZINC000003617635 194341391 /nfs/dbraw/zinc/34/13/91/194341391.db2.gz LURZLQHUVYRVKU-HHHXNRCGSA-N 0 0 489.959 5.464 50 5 JKBARN CCCCN1c2ccccc2Oc2cc([N+](=O)[O-])cc(Oc3ccc(Br)cc3)c2C1=O ZINC000003620511 194341791 /nfs/dbraw/zinc/34/17/91/194341791.db2.gz PZESDWYRUWERIA-UHFFFAOYSA-N 0 0 483.318 6.702 50 5 JKBARN CCCCN1c2ccccc2Oc2cc([N+](=O)[O-])cc(Oc3ccc(NC(C)=O)cc3)c2C1=O ZINC000003620507 194341844 /nfs/dbraw/zinc/34/18/44/194341844.db2.gz RZENDXKMRVOKRF-UHFFFAOYSA-N 0 0 461.474 5.898 50 5 JKBARN CC(C)(C)c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3s2)cc1 ZINC000003665348 194356603 /nfs/dbraw/zinc/35/66/03/194356603.db2.gz ASQBQNMUQBTNIT-UHFFFAOYSA-N 0 0 477.611 7.047 50 5 JKBARN O=C(Nc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)sc2c1)c1ccccc1Cl ZINC000003664917 194356316 /nfs/dbraw/zinc/35/63/16/194356316.db2.gz SCOGRSGIVGUOHY-UHFFFAOYSA-N 0 0 455.948 6.403 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C/[C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)o1 ZINC000003655172 194351898 /nfs/dbraw/zinc/35/18/98/194351898.db2.gz YOGVTVAQCZHUKP-SINXNMPMSA-N 0 0 493.932 5.829 50 5 JKBARN O=C(Nc1ccc(Br)cc1)c1c(SCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000003669517 194357630 /nfs/dbraw/zinc/35/76/30/194357630.db2.gz BVOKBVRVWIUXBI-UHFFFAOYSA-N 0 0 488.319 5.810 50 5 JKBARN O=C(Nc1cccc(Cl)c1)c1ccc(Nc2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000003880371 194366448 /nfs/dbraw/zinc/36/64/48/194366448.db2.gz PYVOWMAJATYXQO-UHFFFAOYSA-N 0 0 462.849 6.306 50 5 JKBARN Cc1ccc(Nc2cc(N3CCN(c4ccccc4Cl)CC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000003880491 194366494 /nfs/dbraw/zinc/36/64/94/194366494.db2.gz IRRVOZPHLLIECU-UHFFFAOYSA-N 0 0 467.913 5.535 50 5 JKBARN COc1cccc(Nc2nc(/C=C/c3ccccc3)c([N+](=O)[O-])c(N(C)c3ccccc3)n2)c1 ZINC000003880378 194366516 /nfs/dbraw/zinc/36/65/16/194366516.db2.gz LHJPOIMPYQKCMB-WUKNDPDISA-N 0 0 453.502 6.075 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1nnc(-c2cccc(Br)c2)o1 ZINC000003666894 194357178 /nfs/dbraw/zinc/35/71/78/194357178.db2.gz OJMIJNJOZQHGNX-UHFFFAOYSA-N 0 0 491.201 5.486 50 5 JKBARN O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000003667428 194357185 /nfs/dbraw/zinc/35/71/85/194357185.db2.gz XHVLKUFOOVDVLP-UHFFFAOYSA-N 0 0 470.325 6.677 50 5 JKBARN O=C(Nc1cc(Cl)cc(Cl)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC1CCCCC1 ZINC000004014473 194369835 /nfs/dbraw/zinc/36/98/35/194369835.db2.gz SZTQYMAYYWVFGO-UHFFFAOYSA-N 0 0 453.282 5.807 50 5 JKBARN O=C(Nc1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCc1ccccc1 ZINC000004014455 194369841 /nfs/dbraw/zinc/36/98/41/194369841.db2.gz ODNHSUSFTGQQHG-UHFFFAOYSA-N 0 0 461.261 5.674 50 5 JKBARN O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000004017333 194370337 /nfs/dbraw/zinc/37/03/37/194370337.db2.gz NKWSRBQWOHDXLX-UHFFFAOYSA-N 0 0 450.248 5.187 50 5 JKBARN Cc1nc(Nc2ccc(Cl)c(Cl)c2)nc(Nc2ccc(Cl)c(Cl)c2)c1[N+](=O)[O-] ZINC000004020851 194370468 /nfs/dbraw/zinc/37/04/68/194370468.db2.gz JYPPIXGFLHIDGR-UHFFFAOYSA-N 0 0 459.120 6.794 50 5 JKBARN CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1 ZINC000004122935 194380517 /nfs/dbraw/zinc/38/05/17/194380517.db2.gz ZQAXREMOLHUZHQ-UHFFFAOYSA-N 0 0 478.940 5.389 50 5 JKBARN Cc1nc(Nc2cccc(Br)c2)nc(Nc2cccc(Br)c2)c1[N+](=O)[O-] ZINC000004255914 194385899 /nfs/dbraw/zinc/38/58/99/194385899.db2.gz VISFQEZYXHQGSK-UHFFFAOYSA-N 0 0 479.132 5.705 50 5 JKBARN COc1ccc(Nc2cc3sc4cc(C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)cc1 ZINC000004497828 194391206 /nfs/dbraw/zinc/39/12/06/194391206.db2.gz KIZQAADLVSJGAZ-UHFFFAOYSA-N 0 0 464.546 6.470 50 5 biogenic JKBARN CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2c(nc3ccccc32)N1 ZINC000004786632 194398831 /nfs/dbraw/zinc/39/88/31/194398831.db2.gz ZLKNCWSGMDQTRD-JOCHJYFZSA-N 0 0 459.893 5.526 50 5 JKBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccc(C(C)C)cc4)c3)CC2)cc1 ZINC000006245031 194421848 /nfs/dbraw/zinc/42/18/48/194421848.db2.gz PCXRVRYTQRQHPW-UHFFFAOYSA-N 0 0 472.589 5.601 50 5 JKBARN Cc1ccc(C)c(-c2csc(N3N=C(c4cccc([N+](=O)[O-])c4)C[C@@H]3c3ccc(F)cc3)n2)c1 ZINC000008442597 194449289 /nfs/dbraw/zinc/44/92/89/194449289.db2.gz UVTRLHWFIKBDMM-RUZDIDTESA-N 0 0 472.545 6.830 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)n1 ZINC000008455603 194453480 /nfs/dbraw/zinc/45/34/80/194453480.db2.gz ISUVVAXPXKUSAN-PJFBIYSNSA-N 0 0 491.498 5.526 50 5 JKBARN CCCOc1cccc(-c2cc(C(=O)Nc3ccc(OC)cc3[N+](=O)[O-])c3ccccc3n2)c1 ZINC000008456127 194453663 /nfs/dbraw/zinc/45/36/63/194453663.db2.gz HBNMDWXAMLNQSC-UHFFFAOYSA-N 0 0 457.486 5.860 50 5 JKBARN Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)nc2c1 ZINC000008590990 194460089 /nfs/dbraw/zinc/46/00/89/194460089.db2.gz GVHXZVDHSBDOGW-UHFFFAOYSA-N 0 0 473.872 6.877 50 5 JKBARN Cc1ccc2oc(-c3cccc(NC(=O)c4sc5c(cccc5[N+](=O)[O-])c4Cl)c3)nc2c1 ZINC000008590688 194460105 /nfs/dbraw/zinc/46/01/05/194460105.db2.gz YPTIEFMKXZIMKO-UHFFFAOYSA-N 0 0 463.902 6.832 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1-c1[nH]c(-c2cc(OC)c(OC)c(OC)c2)nc1-c1ccccc1 ZINC000009010231 194503719 /nfs/dbraw/zinc/50/37/19/194503719.db2.gz IQTOXZDMEZZPLQ-UHFFFAOYSA-N 0 0 461.474 5.353 50 5 JKBARN Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCc2ccccc2)cc1 ZINC000009019305 194506731 /nfs/dbraw/zinc/50/67/31/194506731.db2.gz JWRLBTKEJLWVGY-UQQQWYQISA-N 0 0 481.508 5.251 50 5 JKBARN CC(C)CC(=O)Oc1cn(-c2ccc(Cl)cc2)c2nc(CC(C)C)n3c4ccccc4nc3c12 ZINC000009124314 194547602 /nfs/dbraw/zinc/54/76/02/194547602.db2.gz SWRBKEQMMCZFDL-UHFFFAOYSA-N 0 0 474.992 6.630 50 5 JKBARN CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000009169088 194578558 /nfs/dbraw/zinc/57/85/58/194578558.db2.gz AQTDPUYXUDVTDL-HNNXBMFYSA-N 0 0 499.401 5.002 50 5 JKBARN COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009192538 194587953 /nfs/dbraw/zinc/58/79/53/194587953.db2.gz BCRPTMMQWSPENN-HSZRJFAPSA-N 0 0 490.899 5.151 50 5 JKBARN CCn1c(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1ccc(Cl)cc1Cl ZINC000009284392 194659834 /nfs/dbraw/zinc/65/98/34/194659834.db2.gz PIMLRXCUDSPCGD-UHFFFAOYSA-N 0 0 477.333 5.522 50 5 JKBARN Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)c1 ZINC000009311736 194685109 /nfs/dbraw/zinc/68/51/09/194685109.db2.gz ICSPUDWAPCDQDY-CIAFOILYSA-N 0 0 477.498 5.147 50 5 JKBARN CCn1c2ccccc2c(=O)c2c3nc4ccccc4n3c(-c3ccc(OC)c(OC)c3)nc21 ZINC000009327958 194693179 /nfs/dbraw/zinc/69/31/79/194693179.db2.gz WHBQKWVOWHKXDV-UHFFFAOYSA-N 0 0 450.498 5.055 50 5 JKBARN CCOC(=O)c1c2cc(OC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3c2oc1-c1ccccc1 ZINC000009354589 194709345 /nfs/dbraw/zinc/70/93/45/194709345.db2.gz BUYNLYWIYTVAFA-UHFFFAOYSA-N 0 0 481.460 6.557 50 5 biogenic JKBARN O=[N+]([O-])c1cccc(Sc2ccc(Oc3ccc(Sc4cccc([N+](=O)[O-])c4)cc3)cc2)c1 ZINC000009426042 194767677 /nfs/dbraw/zinc/76/76/77/194767677.db2.gz GDOFQVSGNPJQQT-UHFFFAOYSA-N 0 0 476.535 7.598 50 5 JKBARN Cc1ccc(NC(=O)[C@H](OC(=O)CCc2nc3ccccc3s2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009597071 194795818 /nfs/dbraw/zinc/79/58/18/194795818.db2.gz XQLWRKRTKQIYQS-XMMPIXPASA-N 0 0 475.526 5.369 50 5 JKBARN O=C(c1cccc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 ZINC000009720315 194916576 /nfs/dbraw/zinc/91/65/76/194916576.db2.gz ZEVKSEAOEONMAJ-UHFFFAOYSA-N 0 0 480.568 5.365 50 5 JKBARN O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(SCc3ccco3)c2)CC1 ZINC000009720464 194917022 /nfs/dbraw/zinc/91/70/22/194917022.db2.gz UUBXEAWEJFOTQS-UHFFFAOYSA-N 0 0 457.939 5.096 50 5 JKBARN C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009790216 194965799 /nfs/dbraw/zinc/96/57/99/194965799.db2.gz AUCSGMBXWCMUEZ-CYBMUJFWSA-N 0 0 451.508 5.846 50 5 JKBARN CCCCCC1CCC(c2ccc(OC(=O)Cn3c4ccccc4c(=O)c4ccccc43)cc2)CC1 ZINC000009861286 195001923 /nfs/dbraw/zinc/00/19/23/195001923.db2.gz FNJJMAXHKXZLLG-UHFFFAOYSA-N 0 0 481.636 7.614 50 5 JKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12 ZINC000009948860 195031604 /nfs/dbraw/zinc/03/16/04/195031604.db2.gz YGGIHDLHANULNV-UHFFFAOYSA-N 0 0 477.240 6.085 50 5 JKBARN C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)Nc3c(Cl)c(Cl)cc(Cl)c3Cl)cc2[N+](=O)[O-])C1 ZINC000012600076 195045296 /nfs/dbraw/zinc/04/52/96/195045296.db2.gz HITLNMBPTRDYHD-GHMZBOCLSA-N 0 0 491.202 6.943 50 5 JKBARN CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1cnc(Cl)c(Cl)c1 ZINC000012599988 195045410 /nfs/dbraw/zinc/04/54/10/195045410.db2.gz QPAUXAYZKGPKML-UHFFFAOYSA-N 0 0 466.302 5.454 50 5 JKBARN Cc1cc(C(=O)OCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)ccc1[N+](=O)[O-] ZINC000012602288 195047397 /nfs/dbraw/zinc/04/73/97/195047397.db2.gz ZDILPCADKVGTEN-MHZLTWQESA-N 0 0 493.519 5.591 50 5 JKBARN Cc1cc(C(=O)OCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)ccc1[N+](=O)[O-] ZINC000012602285 195047434 /nfs/dbraw/zinc/04/74/34/195047434.db2.gz ZDILPCADKVGTEN-HHHXNRCGSA-N 0 0 493.519 5.591 50 5 JKBARN Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc12 ZINC000012616955 195055175 /nfs/dbraw/zinc/05/51/75/195055175.db2.gz HQYRLSDLOFGMRD-ZDUSSCGKSA-N 0 0 484.921 5.141 50 5 JKBARN CCOC(=O)c1c(NC(=O)COC(=O)c2c3ccccc3cc3ccccc32)sc2c1CCCC2 ZINC000012623476 195058045 /nfs/dbraw/zinc/05/80/45/195058045.db2.gz GABQMJCLNAWGCI-UHFFFAOYSA-N 0 0 487.577 5.906 50 5 JKBARN Cc1cc(C(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(C)n1CCc1ccccc1 ZINC000012639050 195069437 /nfs/dbraw/zinc/06/94/37/195069437.db2.gz MVRRIHAOPOVGFN-UHFFFAOYSA-N 0 0 472.497 5.556 50 5 JKBARN Cc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc(-c2nc3cc(Cl)ccc3o2)c1O ZINC000012651582 195076143 /nfs/dbraw/zinc/07/61/43/195076143.db2.gz IWAGQODJZSPMRN-UHFFFAOYSA-N 0 0 453.838 5.088 50 5 JKBARN O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000012651175 195076155 /nfs/dbraw/zinc/07/61/55/195076155.db2.gz CFSOQTPQWXOXTP-UHFFFAOYSA-N 0 0 494.960 5.614 50 5 JKBARN CCc1ccc2oc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)nc2c1 ZINC000012651195 195076169 /nfs/dbraw/zinc/07/61/69/195076169.db2.gz HMYIVXXSOYXROK-UHFFFAOYSA-N 0 0 472.501 5.054 50 5 JKBARN CCc1nnc(NC(=O)C/C(=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3s2)s1 ZINC000012651695 195076230 /nfs/dbraw/zinc/07/62/30/195076230.db2.gz BJSFZFCNCBOBSN-KAMYIIQDSA-N 0 0 451.533 5.188 50 5 JKBARN CCN(C(=O)COC(=O)c1ccc(N2C[C@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1)c1cccc2ccccc21 ZINC000012632752 195064754 /nfs/dbraw/zinc/06/47/54/195064754.db2.gz WCRHSLAOFFGUGR-BGYRXZFFSA-N 0 0 489.572 5.440 50 5 JKBARN Cc1nc(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)[nH]c1Cc1ccccc1 ZINC000012692950 195089063 /nfs/dbraw/zinc/08/90/63/195089063.db2.gz TUFDPCLPHWEFTE-UHFFFAOYSA-N 0 0 465.560 5.071 50 5 JKBARN CC(=O)N(c1nc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)cs1)c1cccc(Cl)c1 ZINC000012745452 195102133 /nfs/dbraw/zinc/10/21/33/195102133.db2.gz GSZUHPOLJZTPGE-VMPITWQZSA-N 0 0 456.936 6.169 50 5 JKBARN Cc1ccccc1-c1nnc(-c2ccc(C(=O)N(C)Cc3cc([N+](=O)[O-])ccc3Cl)cc2)o1 ZINC000012747427 195103413 /nfs/dbraw/zinc/10/34/13/195103413.db2.gz SUYPIMUIFARDID-UHFFFAOYSA-N 0 0 462.893 5.546 50 5 JKBARN O=C(Nc1ccccc1C(=O)N1CCC(c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1Cl ZINC000012762405 195111747 /nfs/dbraw/zinc/11/17/47/195111747.db2.gz YNRPTQUCEYLIIJ-UHFFFAOYSA-N 0 0 463.921 5.520 50 5 JKBARN O=C(Cc1csc(-c2ccccc2)n1)N(Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CCCC1 ZINC000012794326 195134596 /nfs/dbraw/zinc/13/45/96/195134596.db2.gz ZDLIBWXUPVDKHM-UHFFFAOYSA-N 0 0 489.557 5.282 50 5 JKBARN CC(=O)N(c1nc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)cs1)c1ccc(F)cc1F ZINC000012801411 195139298 /nfs/dbraw/zinc/13/92/98/195139298.db2.gz IPZKDOSIOZDWGJ-XVNBXDOJSA-N 0 0 458.471 5.794 50 5 JKBARN C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012804763 195140978 /nfs/dbraw/zinc/14/09/78/195140978.db2.gz YXFHJLBZOCSGIT-AWEZNQCLSA-N 0 0 489.488 5.336 50 5 JKBARN Cc1noc(-c2ccc(C(=O)O[C@@H](C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3)cc2)n1 ZINC000012806455 195141747 /nfs/dbraw/zinc/14/17/47/195141747.db2.gz CJZJIKBZNSMGKL-OAQYLSRUSA-N 0 0 492.875 5.143 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Cl ZINC000012845495 195152094 /nfs/dbraw/zinc/15/20/94/195152094.db2.gz NGELWDUVSDSLGE-UHFFFAOYSA-N 0 0 496.232 5.882 50 5 JKBARN COc1ccc(-c2cc(C(=O)Nc3cc(Oc4ccc(O)cc4)cc([N+](=O)[O-])c3)on2)cc1OC ZINC000012848585 195153525 /nfs/dbraw/zinc/15/35/25/195153525.db2.gz YBNYYSKRGVSVBD-UHFFFAOYSA-N 0 0 477.429 5.017 50 5 JKBARN COc1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)c([N+](=O)[O-])c5)o4)cc3)nc2c1 ZINC000012855221 195156946 /nfs/dbraw/zinc/15/69/46/195156946.db2.gz WZTFFFIHEGGGKR-UHFFFAOYSA-N 0 0 489.871 6.577 50 5 JKBARN O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000012861363 195159185 /nfs/dbraw/zinc/15/91/85/195159185.db2.gz VOXKPBLLUBVXAN-UHFFFAOYSA-N 0 0 470.765 5.732 50 5 JKBARN Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCc3ccc([N+](=O)[O-])cc3)n2n1 ZINC000020643430 195194253 /nfs/dbraw/zinc/19/42/53/195194253.db2.gz FTCWHCUFUQQKPD-UHFFFAOYSA-N 0 0 495.568 5.379 50 5 JKBARN Cc1ccc(NC(=O)CSc2nc3ccccc3nc2Cc2cccc([N+](=O)[O-])c2)cc1F ZINC000020663727 195197040 /nfs/dbraw/zinc/19/70/40/195197040.db2.gz ODDAMTSTRFIIKW-UHFFFAOYSA-N 0 0 462.506 5.307 50 5 JKBARN O=[N+]([O-])c1cc(-c2nnc(Nc3ccc(Cl)cc3Cl)s2)ccc1N1CCOCC1 ZINC000020663976 195197410 /nfs/dbraw/zinc/19/74/10/195197410.db2.gz LDRHQWJNLGZICS-UHFFFAOYSA-N 0 0 452.323 5.000 50 5 JKBARN Cc1cccc(N2CCN(c3ccc(C(=O)Nc4cc(F)cc(F)c4)cc3[N+](=O)[O-])C[C@@H]2C)c1 ZINC000020664610 195197800 /nfs/dbraw/zinc/19/78/00/195197800.db2.gz KGYAHLVNJPBAMA-KRWDZBQOSA-N 0 0 466.488 5.149 50 5 JKBARN O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000020664579 195197850 /nfs/dbraw/zinc/19/78/50/195197850.db2.gz AOVJEUSRFYHNCR-UHFFFAOYSA-N 0 0 498.410 6.291 50 5 JKBARN Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)c2cc([N+](=O)[O-])ccc2Br)o1 ZINC000020847255 195230098 /nfs/dbraw/zinc/23/00/98/195230098.db2.gz JRSARZFQWXXWSH-UHFFFAOYSA-N 0 0 498.742 5.256 50 5 JKBARN O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(Nc2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000020739200 195214332 /nfs/dbraw/zinc/21/43/32/195214332.db2.gz APVVTXJHBDKJKL-FGZHOGPDSA-N 0 0 455.470 5.586 50 5 JKBARN O=C(Nc1ccccc1Cl)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1Cl ZINC000020794256 195225829 /nfs/dbraw/zinc/22/58/29/195225829.db2.gz ONTCJUJIYOWDPC-UHFFFAOYSA-N 0 0 456.285 5.562 50 5 JKBARN COc1ccc(C(=O)NCCCCCc2nc3ccccc3c(-c3ccccc3)c2[N+](=O)[O-])cc1 ZINC000021548971 195314816 /nfs/dbraw/zinc/31/48/16/195314816.db2.gz NFMRHOPJLIATSO-UHFFFAOYSA-N 0 0 469.541 5.961 50 5 JKBARN CCN1CCN(C(=O)C[C@@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2ccc(C(C)(C)C)cc2)CC1 ZINC000096276635 130014779 /nfs/dbraw/zinc/01/47/79/130014779.db2.gz ABOYUWHBBROOQN-JOCHJYFZSA-N 0 0 462.594 5.060 50 5 JKBARN COCCNC(=O)C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccc(Cl)cc2)c1 ZINC000096276602 130014798 /nfs/dbraw/zinc/01/47/98/130014798.db2.gz YCKJPZIHIRYXFW-JOCHJYFZSA-N 0 0 493.947 5.806 50 5 JKBARN C[C@@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccccc1Cl ZINC000096277056 130016457 /nfs/dbraw/zinc/01/64/57/130016457.db2.gz KIGATCDOYCDCGK-KRWDZBQOSA-N 0 0 476.920 5.744 50 5 JKBARN O=C(COc1ccc(Cl)cc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C1CCCCC1 ZINC000096277065 130016497 /nfs/dbraw/zinc/01/64/97/130016497.db2.gz CCGZIJINCAYHFW-UHFFFAOYSA-N 0 0 484.940 5.081 50 5 JKBARN CC[C@H](C)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000096277190 130016773 /nfs/dbraw/zinc/01/67/73/130016773.db2.gz UVAGEUCGIAYIKG-AWEZNQCLSA-N 0 0 462.428 5.147 50 5 JKBARN C[C@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)CCc1ccccc1 ZINC000096277424 130017058 /nfs/dbraw/zinc/01/70/58/130017058.db2.gz OBVAGUUGXNNZQO-HXUWFJFHSA-N 0 0 470.529 5.410 50 5 JKBARN O=C(c1ccccc1Cl)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C1CCCCC1 ZINC000096277436 130017086 /nfs/dbraw/zinc/01/70/86/130017086.db2.gz HAUWCQIQLWVGDG-UHFFFAOYSA-N 0 0 454.914 5.316 50 5 JKBARN O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccccc2)c1)NCc1ccccc1 ZINC000096278194 130019651 /nfs/dbraw/zinc/01/96/51/130019651.db2.gz LWZVDUDYVAYUCD-AREMUKBSSA-N 0 0 491.547 6.707 50 5 JKBARN O=[N+]([O-])c1ccc(OS(=O)(=O)c2ccc(Cl)cc2Cl)c(-c2nc3ccccc3o2)c1 ZINC000096279518 130023535 /nfs/dbraw/zinc/02/35/35/130023535.db2.gz AGJREDOTAJMGBX-UHFFFAOYSA-N 0 0 465.270 5.478 50 5 JKBARN Cc1ccc(-n2c(=O)c3ccccc3nc2/C=C/c2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000096286845 130029704 /nfs/dbraw/zinc/02/97/04/130029704.db2.gz WSZKGDBXESELQZ-UKTHLTGXSA-N 0 0 462.303 5.535 50 5 JKBARN CC[C@H](C)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000096288353 130032287 /nfs/dbraw/zinc/03/22/87/130032287.db2.gz OHZMDXGJLCXQMT-AWEZNQCLSA-N 0 0 462.428 5.147 50 5 JKBARN O=C(c1ccccc1Cl)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)Cc1ccccc1 ZINC000096292187 130044499 /nfs/dbraw/zinc/04/44/99/130044499.db2.gz UWPPLXXRRNTTBO-UHFFFAOYSA-N 0 0 462.893 5.183 50 5 JKBARN O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1 ZINC000096292810 130045922 /nfs/dbraw/zinc/04/59/22/130045922.db2.gz RHSWCOAIUNVROH-KRWDZBQOSA-N 0 0 487.865 6.909 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCc1nc(-c2ccc(Cl)cc2)no1)CCc1ccccc1 ZINC000096292851 130045957 /nfs/dbraw/zinc/04/59/57/130045957.db2.gz KCRBOUQTZLEPGO-UHFFFAOYSA-N 0 0 476.920 5.226 50 5 JKBARN O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1ccc(N[C@H](Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000102784996 130301802 /nfs/dbraw/zinc/30/18/02/130301802.db2.gz NAVYTIZMNSCMAS-GIFXNVAJSA-N 0 0 467.525 5.446 50 5 JKBARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102788398 130304119 /nfs/dbraw/zinc/30/41/19/130304119.db2.gz IZQAUHOWKOHMIF-VKGTZQKMSA-N 0 0 485.515 6.694 50 5 JKBARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102788407 130304206 /nfs/dbraw/zinc/30/42/06/130304206.db2.gz IZQAUHOWKOHMIF-WHLCRQNOSA-N 0 0 485.515 6.694 50 5 JKBARN Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)o1 ZINC000102873317 130344987 /nfs/dbraw/zinc/34/49/87/130344987.db2.gz IBQFWMBTLOMZAQ-NQIIRXRSSA-N 0 0 454.280 5.501 50 5 JKBARN C[C@H](OC(=O)c1c2c(nc3ccccc31)/C(=C/c1cccs1)CC2)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000103083258 130470945 /nfs/dbraw/zinc/47/09/45/130470945.db2.gz KBVKFGRLMMDBOM-UYTDBDHRSA-N 0 0 499.548 5.875 50 5 JKBARN Brc1ccc(-c2cc(-c3cc4ccccc4o3)c3c(ccc4ccccc43)n2)cc1 ZINC000002030095 518207387 /nfs/dbraw/zinc/20/73/87/518207387.db2.gz BBJNLJLJGFWSLP-UHFFFAOYSA-N 0 0 450.335 8.231 50 5 JKBARN Brc1ccc(-c2ccnc3c2ccc2c(-c4ccc(Br)cc4)ccnc23)cc1 ZINC000085223916 518207507 /nfs/dbraw/zinc/20/75/07/518207507.db2.gz QALMOXHIAPMJAB-UHFFFAOYSA-N 0 0 490.198 7.642 50 5 JKBARN CC(=O)c1cccc(NC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000027522233 518423762 /nfs/dbraw/zinc/42/37/62/518423762.db2.gz IUPNVGHAXXDVLB-XYGWBWBKSA-N 0 0 485.540 5.505 50 5 JKBARN CC(C)(C)c1ccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)O2)cc1 ZINC000008854750 519026165 /nfs/dbraw/zinc/02/61/65/519026165.db2.gz WIZPILKXRNDVFI-HAHDFKILSA-N 0 0 470.481 5.456 50 5 JKBARN CC(C)(C)c1ccc2[nH]c3c(cc(Nc4ccccc4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000006075553 519051765 /nfs/dbraw/zinc/05/17/65/519051765.db2.gz JIFDCIJITNUFLH-UHFFFAOYSA-N 0 0 460.533 6.982 50 5 JKBARN CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@]2(C=CC(c3ccc(C)cc3)=NN2c2ccccc2)S1 ZINC000008856040 519370302 /nfs/dbraw/zinc/37/03/02/519370302.db2.gz GBWRFBNAZKMXSZ-AREMUKBSSA-N 0 0 483.553 5.493 50 5 JKBARN CC(C)N(C(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)C(C)C ZINC000040385082 519561375 /nfs/dbraw/zinc/56/13/75/519561375.db2.gz QZZJWNZKNKYGCP-AREMUKBSSA-N 0 0 483.612 6.765 50 5 JKBARN CC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc2)C[C@H]1C ZINC000013510853 519640888 /nfs/dbraw/zinc/64/08/88/519640888.db2.gz UVEFOPZRKZZFEY-GYCJOSAFSA-N 0 0 474.473 5.036 50 5 JKBARN CC(C)CCOc1ccccc1Cn1c2ccc(Br)cc2c2nc3ccccc3nc21 ZINC000002668010 519675901 /nfs/dbraw/zinc/67/59/01/519675901.db2.gz JCOHAOAZKOIDBF-UHFFFAOYSA-N 0 0 474.402 6.973 50 5 JKBARN CC(=O)N[C@H](C)c1ccc(C(=O)CSc2nc3ccccc3c3nc4ccccc4n32)cc1 ZINC000016656162 519694647 /nfs/dbraw/zinc/69/46/47/519694647.db2.gz GZXBZZXETUXRHM-MRXNPFEDSA-N 0 0 454.555 5.208 50 5 JKBARN CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000004113419 519803472 /nfs/dbraw/zinc/80/34/72/519803472.db2.gz XVNLDAHYGUOZCH-WQFQCULDSA-N 0 0 450.491 5.013 50 5 JKBARN CC(C)c1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)cc1 ZINC000008450838 519833722 /nfs/dbraw/zinc/83/37/22/519833722.db2.gz KUCBUOAYMLQDEY-UHFFFAOYSA-N 0 0 480.568 5.896 50 5 JKBARN CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2s1 ZINC000016448357 519881070 /nfs/dbraw/zinc/88/10/70/519881070.db2.gz PEDOBTQZCIYPMC-UHFFFAOYSA-N 0 0 467.551 5.186 50 5 JKBARN CCCCC(=O)Oc1cn(-c2ccc(CC)cc2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000008871248 519916319 /nfs/dbraw/zinc/91/63/19/519916319.db2.gz QTBZCLGTMOHOSI-UHFFFAOYSA-N 0 0 468.601 6.827 50 5 JKBARN CCN(C(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1)c1ccc(OC)nc1 ZINC000048302799 520091644 /nfs/dbraw/zinc/09/16/44/520091644.db2.gz SPLAGUZANIAPAG-UHFFFAOYSA-N 0 0 457.870 5.119 50 5 JKBARN CCCCCCn1c2nc3ccccc3nc2c2c1nc(C)n(Cc1ccccc1Cl)c2=O ZINC000002255010 520138842 /nfs/dbraw/zinc/13/88/42/520138842.db2.gz DPPSECIJHFOMKH-UHFFFAOYSA-N 0 0 459.981 5.885 50 5 JKBARN CCCCCCn1c2nc3ccccc3nc2c2c1nc(CC)n(CCc1ccccc1)c2=O ZINC000002231300 520140212 /nfs/dbraw/zinc/14/02/12/520140212.db2.gz RYLSVIXIXVHPIH-UHFFFAOYSA-N 0 0 453.590 5.680 50 5 JKBARN CCCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000002761935 520220986 /nfs/dbraw/zinc/22/09/86/520220986.db2.gz SFPPIDMOBXUNMO-UHFFFAOYSA-N 0 0 482.558 6.274 50 5 JKBARN CCCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc(C)c1-c1ccc(F)cc1 ZINC000002759873 520221319 /nfs/dbraw/zinc/22/13/19/520221319.db2.gz DFSJNYDDHCXGJX-UHFFFAOYSA-N 0 0 476.913 6.243 50 5 JKBARN CCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(CC)n([C@H](C)CC)c3=O)cc1 ZINC000006150845 520221555 /nfs/dbraw/zinc/22/15/55/520221555.db2.gz NYLVUZROZBJHIW-QGZVFWFLSA-N 0 0 483.572 5.384 50 5 JKBARN CCCCCSc1nnc2c(n1)O[C@H](c1c3ccccc3cc3ccccc31)Nc1ccccc1-2 ZINC000002742089 520273567 /nfs/dbraw/zinc/27/35/67/520273567.db2.gz FCDBCWYVZHRJFP-HHHXNRCGSA-N 0 0 478.621 7.630 50 5 JKBARN CCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)Nc1ccccc1-2 ZINC000002913272 520572407 /nfs/dbraw/zinc/57/24/07/520572407.db2.gz PPQXEUCZSHVYCZ-OAQYLSRUSA-N 0 0 461.503 5.712 50 5 JKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(Cl)c1OCC ZINC000016156337 520627520 /nfs/dbraw/zinc/62/75/20/520627520.db2.gz XJYIYSYGKRYJTE-WOJGMQOQSA-N 0 0 462.911 5.282 50 5 JKBARN CCCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@H](C)CC)c3=O)cc1 ZINC000008836798 520720541 /nfs/dbraw/zinc/72/05/41/520720541.db2.gz WLMISEYYUBWHCB-QGZVFWFLSA-N 0 0 483.572 5.520 50 5 JKBARN CCOC(=O)CN1C(=O)S/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C1=O ZINC000006491939 520772607 /nfs/dbraw/zinc/77/26/07/520772607.db2.gz LBGWXUDJYARMJT-RQZCQDPDSA-N 0 0 496.419 5.005 50 5 JKBARN CCCCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(OC)cc2)cc1 ZINC000016114985 520861882 /nfs/dbraw/zinc/86/18/82/520861882.db2.gz MOAKETGAAICOAC-XIEYBQDHSA-N 0 0 489.528 5.192 50 5 JKBARN CCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1[N+](=O)[O-] ZINC000016693028 520917422 /nfs/dbraw/zinc/91/74/22/520917422.db2.gz YMOAPZJUOUUZAG-UHFFFAOYSA-N 0 0 464.861 5.673 50 5 JKBARN CC1CCN(c2c(F)c3sc4nc5ccccc5n4c(=O)c3c(N3CCC(C)CC3)c2F)CC1 ZINC000012417816 521037676 /nfs/dbraw/zinc/03/76/76/521037676.db2.gz IGLNUWWHXVSTMD-UHFFFAOYSA-N 0 0 482.600 5.813 50 5 JKBARN CC1CCN(c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2[N+](=O)[O-])CC1 ZINC000012524807 521039890 /nfs/dbraw/zinc/03/98/90/521039890.db2.gz KTRZNJPQGOVEDP-UHFFFAOYSA-N 0 0 455.518 5.627 50 5 JKBARN CC1CCN(c2nc3c(c(Oc4cccc(F)c4)n2)CN(Cc2ccc([N+](=O)[O-])cc2)CC3)CC1 ZINC000034755738 521048689 /nfs/dbraw/zinc/04/86/89/521048689.db2.gz TVPJIHUOMREHLC-UHFFFAOYSA-N 0 0 477.540 5.111 50 5 JKBARN CCC(=O)Oc1c(C)c(C(=O)Nc2ccc(C)cc2)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002100636 521231704 /nfs/dbraw/zinc/23/17/04/521231704.db2.gz UJLPBFAWQPLOQD-UHFFFAOYSA-N 0 0 467.503 5.093 50 5 JKBARN CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1[N+](=O)[O-] ZINC000012412251 521265102 /nfs/dbraw/zinc/26/51/02/521265102.db2.gz UDNUOAXTDIHDDH-DEOSSOPVSA-N 0 0 469.501 5.271 50 5 JKBARN CCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c1=O ZINC000002234685 521360770 /nfs/dbraw/zinc/36/07/70/521360770.db2.gz TTYVOCYATBQMSJ-UHFFFAOYSA-N 0 0 475.552 6.184 50 5 JKBARN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(Br)c([N+](=O)[O-])c2)N3)C1 ZINC000008919983 521364936 /nfs/dbraw/zinc/36/49/36/521364936.db2.gz ITULKGOXXIATSN-XIKOKIGWSA-N 0 0 478.412 6.389 50 5 JKBARN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(Br)c([N+](=O)[O-])c2)N3)C1 ZINC000008919993 521365957 /nfs/dbraw/zinc/36/59/57/521365957.db2.gz ITULKGOXXIATSN-KPZWWZAWSA-N 0 0 478.412 6.389 50 5 JKBARN CCOC(=O)c1c(C)c(C(=O)Nc2cc(C)ccc2C)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002772063 521387440 /nfs/dbraw/zinc/38/74/40/521387440.db2.gz AQIKCRGBQHVRNF-UHFFFAOYSA-N 0 0 481.530 5.263 50 5 JKBARN CCOC(=O)c1c(C)c(C(=O)Nc2cccc(C)c2)sc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000016447399 521388319 /nfs/dbraw/zinc/38/83/19/521388319.db2.gz RQBJWUNVAUUXLN-UHFFFAOYSA-N 0 0 481.530 5.263 50 5 JKBARN CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc21 ZINC000017297432 521393293 /nfs/dbraw/zinc/39/32/93/521393293.db2.gz KVDYGPVWLMVLBR-UHFFFAOYSA-N 0 0 458.470 5.551 50 5 JKBARN CCOC(=O)c1c(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000002081939 521405882 /nfs/dbraw/zinc/40/58/82/521405882.db2.gz LNQPKZNTJDGZCR-WDBUWWRISA-N 0 0 456.564 5.636 50 5 JKBARN CCOC(=O)c1c(NC(=S)Nc2ccc(OCC)cc2[N+](=O)[O-])sc(C)c1-c1ccccc1 ZINC000016346554 521413301 /nfs/dbraw/zinc/41/33/01/521413301.db2.gz PPNKBLDJFXWJOQ-UHFFFAOYSA-N 0 0 485.587 6.016 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)sc2c1CCCC2 ZINC000019894080 521413594 /nfs/dbraw/zinc/41/35/94/521413594.db2.gz BEUADDPJWWXBGV-UHFFFAOYSA-N 0 0 464.952 5.832 50 5 JKBARN CCOC(=O)c1c2c(sc1NC(=S)NC(=O)c1ccc(-c3cccc([N+](=O)[O-])c3)o1)CCCC2 ZINC000002872460 521419595 /nfs/dbraw/zinc/41/95/95/521419595.db2.gz QBMYDUGYULUBMX-UHFFFAOYSA-N 0 0 499.570 5.099 50 5 JKBARN CCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2cnc(-c3ccc4ccccc4c3)cc12 ZINC000019800461 521428386 /nfs/dbraw/zinc/42/83/86/521428386.db2.gz AIECTUNBECEROM-UHFFFAOYSA-N 0 0 465.465 5.470 50 5 JKBARN CCCN(C(=O)Nc1ccccc1[N+](=O)[O-])c1nc(-c2cccc(Br)c2)cs1 ZINC000020178609 521432990 /nfs/dbraw/zinc/43/29/90/521432990.db2.gz TUAKTLIRZJDEOO-UHFFFAOYSA-N 0 0 461.341 5.929 50 5 JKBARN CCN1c2ccc(-c3noc(-c4ccc([N+](=O)[O-])c(C)c4)n3)cc2Sc2ccccc2C1=O ZINC000064980171 521730485 /nfs/dbraw/zinc/73/04/85/521730485.db2.gz YDYNKIXABGHWOC-UHFFFAOYSA-N 0 0 458.499 5.752 50 5 JKBARN COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000012339318 521835323 /nfs/dbraw/zinc/83/53/23/521835323.db2.gz JVQBDZAWPPRDDQ-UHFFFAOYSA-N 0 0 483.091 5.188 50 5 JKBARN COc1cc(-c2c3oc4c(ccc(O)c4C)c3nc3c2c(=O)[nH]n3C(C)C)ccc1OC(C)C ZINC000095480001 521895478 /nfs/dbraw/zinc/89/54/78/521895478.db2.gz AAHLYWWMTTZWQD-UHFFFAOYSA-N 0 0 461.518 6.094 50 5 JKBARN CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000016486581 522070053 /nfs/dbraw/zinc/07/00/53/522070053.db2.gz MNLHZPAYZLQWAU-CJAUYULYSA-N 0 0 477.586 5.071 50 5 JKBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c([N+](=O)[O-])c2)c1=O ZINC000002407365 522453209 /nfs/dbraw/zinc/45/32/09/522453209.db2.gz YOXGEYCNMNYOBD-GFCCVEGCSA-N 0 0 462.897 5.125 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c(=O)n1CC(C)C ZINC000006150850 522467811 /nfs/dbraw/zinc/46/78/11/522467811.db2.gz YQYXWFNHGFWNMY-UHFFFAOYSA-N 0 0 476.378 5.265 50 5 JKBARN COCc1cc(C)nc2sc3c(c21)N[C@H](c1ccccc1[N+](=O)[O-])N(Cc1ccco1)C3=O ZINC000020446520 522919690 /nfs/dbraw/zinc/91/96/90/522919690.db2.gz AUXSWIGUQDNDPF-NRFANRHFSA-N 0 0 464.503 5.019 50 5 JKBARN COCc1cc(C)nc2sc3c(c21)N[C@@H](c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)C3=O ZINC000020446509 522920070 /nfs/dbraw/zinc/92/00/70/522920070.db2.gz GGFIXYMROQMCCC-HSZRJFAPSA-N 0 0 474.542 5.426 50 5 JKBARN COc1cc2c(cc1CN1CCN(c3ccc([N+](=O)[O-])cc3)CC1)oc(C)c2-c1ccccc1 ZINC000016677710 522998674 /nfs/dbraw/zinc/99/86/74/522998674.db2.gz XZZKBJQBIQMTLG-UHFFFAOYSA-N 0 0 457.530 5.647 50 5 JKBARN COc1cc2nc(SCc3cccc([N+](=O)[O-])c3)n3nc(-c4ccccc4)nc3c2cc1OC ZINC000020216177 523067046 /nfs/dbraw/zinc/06/70/46/523067046.db2.gz VUWGMDKUYJTOPJ-UHFFFAOYSA-N 0 0 473.514 5.162 50 5 JKBARN COc1ccc(-c2cc(C(=O)Nc3ccc(OC)cc3[N+](=O)[O-])c3ccccc3n2)c(OC)c1 ZINC000016676423 523100141 /nfs/dbraw/zinc/10/01/41/523100141.db2.gz ITSMFVYLWOKHIF-UHFFFAOYSA-N 0 0 459.458 5.088 50 5 JKBARN COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc([N+](=O)[O-])cc3)n2)c(O)c1 ZINC000045068110 523166702 /nfs/dbraw/zinc/16/67/02/523166702.db2.gz GIHJYHWGONMFII-FQEVSTJZSA-N 0 0 478.555 5.850 50 5 JKBARN COc1ccc(-c2csc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)c2C(=O)OC(C)C)cc1 ZINC000002761066 523170703 /nfs/dbraw/zinc/17/07/03/523170703.db2.gz CKAHOYFSAUULCX-UHFFFAOYSA-N 0 0 470.503 5.158 50 5 JKBARN COc1ccc(-c2nc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)sc2-c2ccccc2)cc1 ZINC000002915779 523222024 /nfs/dbraw/zinc/22/20/24/523222024.db2.gz OTRKUIYOSXRRCT-UHFFFAOYSA-N 0 0 461.499 5.655 50 5 JKBARN CCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000002849123 523225939 /nfs/dbraw/zinc/22/59/39/523225939.db2.gz OTURXLANHBVEAZ-UHFFFAOYSA-N 0 0 496.774 5.020 50 5 JKBARN CCn1c(SCc2ccc(C(=O)NCc3ccc(F)cc3)cc2)nnc1-c1ccccc1[N+](=O)[O-] ZINC000037398709 523239094 /nfs/dbraw/zinc/23/90/94/523239094.db2.gz FJVOMJQGDSKJDE-UHFFFAOYSA-N 0 0 491.548 5.235 50 5 JKBARN COc1ccc(-c2nn(Cc3ccc([N+](=O)[O-])cc3)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC ZINC000022747487 523246248 /nfs/dbraw/zinc/24/62/48/523246248.db2.gz WSGFDAYAYBLVKQ-UHFFFAOYSA-N 0 0 489.528 5.516 50 5 JKBARN COc1ccc(-c2nnc(SCc3c(Cl)cccc3[N+](=O)[O-])n2-c2ccccc2)cc1OC ZINC000016382009 523262361 /nfs/dbraw/zinc/26/23/61/523262361.db2.gz BYLAHCCFYRYZOK-UHFFFAOYSA-N 0 0 482.949 5.805 50 5 JKBARN CC[C@@H]1CCc2c(sc3nc(SCc4ccc([N+](=O)[O-])cc4)n(-c4ccccc4)c(=O)c23)C1 ZINC000002186683 523370895 /nfs/dbraw/zinc/37/08/95/523370895.db2.gz MUJQZOPBLRSIJT-MRXNPFEDSA-N 0 0 477.611 6.163 50 5 JKBARN COc1ccc(Br)cc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000016293147 523489943 /nfs/dbraw/zinc/48/99/43/523489943.db2.gz FFCMOYNFWIRTFZ-AWNIVKPZSA-N 0 0 478.302 5.235 50 5 JKBARN CCn1cnc2sc(C(=O)Nc3cc(Oc4ccc(Cl)c(C)c4)cc([N+](=O)[O-])c3)c(C)c2c1=O ZINC000002910831 523571680 /nfs/dbraw/zinc/57/16/80/523571680.db2.gz MMOQULWEJLXJHL-UHFFFAOYSA-N 0 0 498.948 5.701 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1[N+](=O)[O-] ZINC000003000147 523682524 /nfs/dbraw/zinc/68/25/24/523682524.db2.gz KOCINCLWVGGGEE-UHFFFAOYSA-N 0 0 464.528 5.007 50 5 JKBARN CCc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)s1 ZINC000016392213 523852502 /nfs/dbraw/zinc/85/25/02/523852502.db2.gz MOPYLHLUBHLADY-UHFFFAOYSA-N 0 0 472.570 5.396 50 5 JKBARN CCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(CC)n(C2CCCCC2)c3=O)cc1 ZINC000002258623 523866883 /nfs/dbraw/zinc/86/68/83/523866883.db2.gz SKJKVPCZOBJBLR-UHFFFAOYSA-N 0 0 451.574 5.914 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]3(C)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000025869100 523879669 /nfs/dbraw/zinc/87/96/69/523879669.db2.gz NYAKAOJNXFAKHP-VWNXMTODSA-N 0 0 494.345 5.782 50 5 JKBARN CCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)c4ccccc4)c3)CC2)cc1 ZINC000009271784 523885584 /nfs/dbraw/zinc/88/55/84/523885584.db2.gz IAXQFBRJWZHGQP-FQEVSTJZSA-N 0 0 458.562 5.293 50 5 JKBARN CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000016486582 523926561 /nfs/dbraw/zinc/92/65/61/523926561.db2.gz MNLHZPAYZLQWAU-BVZFJXPGSA-N 0 0 477.586 5.071 50 5 JKBARN CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000016486584 523928031 /nfs/dbraw/zinc/92/80/31/523928031.db2.gz MNLHZPAYZLQWAU-AVRWGWEMSA-N 0 0 477.586 5.071 50 5 JKBARN CN(C(=O)c1ccc(NC(=O)c2ccc(NCCc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000016448138 523935716 /nfs/dbraw/zinc/93/57/16/523935716.db2.gz DTTUZHNJXHNHBL-UHFFFAOYSA-N 0 0 494.551 5.778 50 5 JKBARN CN1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2-c2nc3ccccc3s2)C1 ZINC000016837167 523996159 /nfs/dbraw/zinc/99/61/59/523996159.db2.gz FMAMAXKUBVNNPM-UHFFFAOYSA-N 0 0 450.545 5.173 50 5 JKBARN CN1c2ccc([N+](=O)[O-])cc2N(C)[C@@]1(C)c1ccc([C@@]2(C)N(C)c3ccc([N+](=O)[O-])cc3N2C)cc1 ZINC000017186099 524033240 /nfs/dbraw/zinc/03/32/40/524033240.db2.gz MXKRSFFNSOGPGH-UIOOFZCWSA-N 0 0 488.548 5.021 50 5 JKBARN COc1ccc(CNC(=O)c2cc(-c3ccc(C)cc3)nc3n[nH]c(-c4cccc([N+](=O)[O-])c4)c32)cc1 ZINC000033085671 524065244 /nfs/dbraw/zinc/06/52/44/524065244.db2.gz RCAMHLNUOQXGKU-UHFFFAOYSA-N 0 0 493.523 5.447 50 5 JKBARN Cc1ccc2oc(-c3ccc(NC(=O)c4sc5c(cccc5[N+](=O)[O-])c4Cl)cc3)nc2c1 ZINC000016348434 524085781 /nfs/dbraw/zinc/08/57/81/524085781.db2.gz UYTRIZATMUDONM-UHFFFAOYSA-N 0 0 463.902 6.832 50 5 JKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4ccccc4)cs3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000008826614 524090024 /nfs/dbraw/zinc/09/00/24/524090024.db2.gz MEVPIADDPTXBMT-RUZDIDTESA-N 0 0 454.555 6.691 50 5 JKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(F)cc4)cs3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000008826616 524090200 /nfs/dbraw/zinc/09/02/00/524090200.db2.gz IDEBKBGRKNLPLN-RUZDIDTESA-N 0 0 472.545 6.830 50 5 JKBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(C)c(F)c1 ZINC000027522045 524193562 /nfs/dbraw/zinc/19/35/62/524193562.db2.gz WGVMSLCTYFHWGA-NHDPSOOVSA-N 0 0 483.883 5.114 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(COc5ccc(Br)cc5)nc34)c21 ZINC000033326998 524207572 /nfs/dbraw/zinc/20/75/72/524207572.db2.gz ZECJHKDIWOMDKQ-UHFFFAOYSA-N 0 0 476.306 5.475 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(Cn5c6ccccc6c6c5CCCC6)nc34)c21 ZINC000013644132 524208455 /nfs/dbraw/zinc/20/84/55/524208455.db2.gz QJAPSPHXNMSHIC-UHFFFAOYSA-N 0 0 474.540 6.015 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc([C@H](C)Oc5cccc6ccccc65)nc34)c21 ZINC000033327007 524208889 /nfs/dbraw/zinc/20/88/89/524208889.db2.gz FKWIMWDWAUKTIR-ZDUSSCGKSA-N 0 0 461.497 6.426 50 5 JKBARN Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000025783028 524234757 /nfs/dbraw/zinc/23/47/57/524234757.db2.gz MGJFORMZOSVLBK-NFBKMPQASA-N 0 0 454.313 6.452 50 5 JKBARN COc1ccccc1-c1c(=O)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2oc1C(F)(F)F ZINC000002401276 524264526 /nfs/dbraw/zinc/26/45/26/524264526.db2.gz PDGTVMNCXXJOKJ-UHFFFAOYSA-N 0 0 485.370 5.615 50 5 JKBARN Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc4ccccc4n3)s2)c([N+](=O)[O-])c1 ZINC000014945354 524290143 /nfs/dbraw/zinc/29/01/43/524290143.db2.gz CRKHAHHSGXYFKH-UHFFFAOYSA-N 0 0 451.533 5.009 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccc(Cl)cc4Cl)o3)nc12 ZINC000013643634 524349703 /nfs/dbraw/zinc/34/97/03/524349703.db2.gz PEHQXPHGIWBNML-UHFFFAOYSA-N 0 0 496.379 6.650 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)nc12 ZINC000013643655 524349858 /nfs/dbraw/zinc/34/98/58/524349858.db2.gz SVLGKVAJRSTPMV-UHFFFAOYSA-N 0 0 472.486 5.251 50 5 JKBARN Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(Cl)cc2)c3=O)c1 ZINC000008871109 524356489 /nfs/dbraw/zinc/35/64/89/524356489.db2.gz YWJRVWJLOMIELV-UHFFFAOYSA-N 0 0 479.971 5.911 50 5 JKBARN Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccc(Cl)cc2)c3=O)c1 ZINC000008871102 524358141 /nfs/dbraw/zinc/35/81/41/524358141.db2.gz LIWGGYRTBXNKSP-UHFFFAOYSA-N 0 0 465.944 5.602 50 5 JKBARN COc1ccc(NC(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccccc2OC)cc1Cl ZINC000033671560 524510433 /nfs/dbraw/zinc/51/04/33/524510433.db2.gz HJGTXLVHMUMXGH-UHFFFAOYSA-N 0 0 498.948 5.335 50 5 JKBARN COc1ccc(Nc2ccc(NC(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)cc3)cc2)cc1 ZINC000017593411 524714684 /nfs/dbraw/zinc/71/46/84/524714684.db2.gz TYUSDOCNONWUDZ-UHFFFAOYSA-N 0 0 471.517 5.461 50 5 JKBARN COc1ccc(OC)c([C@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)c1 ZINC000013557571 524920939 /nfs/dbraw/zinc/92/09/39/524920939.db2.gz PTIBIDXVEJODHR-QHCPKHFHSA-N 0 0 468.465 5.010 50 5 JKBARN Cc1ccc(N2CCCC2=O)cc1S(=O)(=O)Nc1ccc2sc3ccc(Cl)cc3c(=O)c2c1 ZINC000012462423 524944874 /nfs/dbraw/zinc/94/48/74/524944874.db2.gz RHVRTQYBJVBRPC-UHFFFAOYSA-N 0 0 499.013 5.304 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(F)cc2Cl)cc1F ZINC000027521960 524988742 /nfs/dbraw/zinc/98/87/42/524988742.db2.gz VOWSCFGHYLWIGE-FBHDLOMBSA-N 0 0 471.847 5.244 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(F)cc2Cl)cc1 ZINC000027521914 524990045 /nfs/dbraw/zinc/99/00/45/524990045.db2.gz QYNHNBNSUSXRGW-MTJSOVHGSA-N 0 0 453.857 5.105 50 5 JKBARN Cc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000012447076 525022240 /nfs/dbraw/zinc/02/22/40/525022240.db2.gz HNBNOMMGYORCSI-DEOSSOPVSA-N 0 0 453.502 5.489 50 5 JKBARN Cc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000004786436 525023339 /nfs/dbraw/zinc/02/33/39/525023339.db2.gz NVKJGHQDANITLN-XMMPIXPASA-N 0 0 453.502 5.489 50 5 JKBARN Cc1ccccc1-n1c(-c2cccc([N+](=O)[O-])c2)cnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000044086868 525025952 /nfs/dbraw/zinc/02/59/52/525025952.db2.gz HWLQGQLBTFCNBF-UHFFFAOYSA-N 0 0 478.961 6.140 50 5 JKBARN Cc1ccc(NC(=O)CCC(=O)OCc2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)c([N+](=O)[O-])c1 ZINC000016392964 525033469 /nfs/dbraw/zinc/03/34/69/525033469.db2.gz FIXORJLMJAFVGZ-UHFFFAOYSA-N 0 0 496.903 5.238 50 5 JKBARN Cc1cc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2cccc(Cl)c2)no1 ZINC000044087364 525159353 /nfs/dbraw/zinc/15/93/53/525159353.db2.gz IASCGGARPGHSJB-UHFFFAOYSA-N 0 0 469.910 5.128 50 5 JKBARN COc1ccc([C@@H]2CC(=O)Oc3c4ccccc4oc(=O)c32)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000012445982 525236597 /nfs/dbraw/zinc/23/65/97/525236597.db2.gz MRGZFASGRKMTAN-FQEVSTJZSA-N 0 0 487.464 5.038 50 5 JKBARN Cc1ccc(NC(=S)N2CCCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(C)c1 ZINC000008628946 525266646 /nfs/dbraw/zinc/26/66/46/525266646.db2.gz PIANWRKUGKDQEN-UHFFFAOYSA-N 0 0 452.502 5.140 50 5 JKBARN Cc1cc(Oc2nc(N3CCCCC3)nc3c2CN(Cc2ccc([N+](=O)[O-])cc2)CC3)ccc1F ZINC000034755540 525388394 /nfs/dbraw/zinc/38/83/94/525388394.db2.gz SCHUOLPUHLISFS-UHFFFAOYSA-N 0 0 477.540 5.173 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1 ZINC000002904007 525463453 /nfs/dbraw/zinc/46/34/53/525463453.db2.gz YDFVWAVINURMIZ-UHFFFAOYSA-N 0 0 477.523 5.306 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1 ZINC000020508343 525470020 /nfs/dbraw/zinc/47/00/20/525470020.db2.gz RYILMHAWMFQFTC-XZOQPEGZSA-N 0 0 479.558 5.240 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(Cl)cc1)[C@@H]3c1ccc([N+](=O)[O-])cc1 ZINC000012371463 525482819 /nfs/dbraw/zinc/48/28/19/525482819.db2.gz LIQUBEDGWQHKBZ-XMMPIXPASA-N 0 0 461.905 5.526 50 5 JKBARN Cc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc4c(c3c2)CCCC4)cc1[N+](=O)[O-] ZINC000009030730 525492906 /nfs/dbraw/zinc/49/29/06/525492906.db2.gz HGAKMNKSIZQKSC-UHFFFAOYSA-N 0 0 490.537 5.564 50 5 JKBARN Cc1c(-c2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)nn1-c1ccccc1 ZINC000002066271 525510594 /nfs/dbraw/zinc/51/05/94/525510594.db2.gz DRSLYHDPVHWGJW-UHFFFAOYSA-N 0 0 475.504 6.642 50 5 JKBARN Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(Cl)cc3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000012461799 525518928 /nfs/dbraw/zinc/51/89/28/525518928.db2.gz LFZLFCBTYAENBJ-MHWRWJLKSA-N 0 0 485.905 5.214 50 5 JKBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccco1)CC2 ZINC000008620697 525566974 /nfs/dbraw/zinc/56/69/74/525566974.db2.gz ULZNGLYUMZTEEN-SAPNQHFASA-N 0 0 483.480 5.327 50 5 JKBARN Cc1c(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cccc1[N+](=O)[O-] ZINC000002856588 525599995 /nfs/dbraw/zinc/59/99/95/525599995.db2.gz AQCFDFKOKZWALM-UHFFFAOYSA-N 0 0 482.974 5.960 50 5 JKBARN C[C@@H]1Oc2ccccc2C=C1c1c2oc3cc(O)ccc3c2nc2c1c(=O)[nH]n2C1CCCCCC1 ZINC000095473727 525614064 /nfs/dbraw/zinc/61/40/64/525614064.db2.gz NJENGFWPCDENOP-INIZCTEOSA-N 0 0 481.552 6.959 50 5 JKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccco3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000004144135 525645954 /nfs/dbraw/zinc/64/59/54/525645954.db2.gz SBWZJQCZZLANOE-MBBDBFLNSA-N 0 0 478.593 5.167 50 5 JKBARN Cc1c(C)c(C2=NON3N(C(=O)c4cccc([N+](=O)[O-])c4)c4ccccc4N23)c(C)c(C)c1Cl ZINC000027471828 525677452 /nfs/dbraw/zinc/67/74/52/525677452.db2.gz OQIKPGAFGUGJLC-UHFFFAOYSA-N 0 0 477.908 5.388 50 5 JKBARN Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3cccc(C)c3n2)cc1C ZINC000020418358 525721484 /nfs/dbraw/zinc/72/14/84/525721484.db2.gz XGXMGDPKJQAACH-UHFFFAOYSA-N 0 0 480.568 5.698 50 5 JKBARN Cc1ccc(-c2ccc(C(=O)Nc3cccc(-c4nc5ncccc5o4)c3C)o2)c([N+](=O)[O-])c1 ZINC000016291387 525748589 /nfs/dbraw/zinc/74/85/89/525748589.db2.gz TYIXAKCZFBZDLO-UHFFFAOYSA-N 0 0 454.442 5.927 50 5 JKBARN COc1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@H](C)c2ccccc2)c3=O)c1 ZINC000002315586 525749502 /nfs/dbraw/zinc/74/95/02/525749502.db2.gz CVZWKRVXINVOOH-QGZVFWFLSA-N 0 0 461.525 5.210 50 5 JKBARN Cc1ccc(-c2csc(-c3c(N)c(C(=O)c4cccc([N+](=O)[O-])c4)n4ccccc34)n2)cc1 ZINC000020441922 525780100 /nfs/dbraw/zinc/78/01/00/525780100.db2.gz ITEMJPZCCIIUJR-UHFFFAOYSA-N 0 0 454.511 5.760 50 5 JKBARN Cc1ccc(-c2nc(NC(=O)c3ccc(Cl)cc3)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000002914233 525818658 /nfs/dbraw/zinc/81/86/58/525818658.db2.gz NFTIYYIDNXPONQ-UHFFFAOYSA-N 0 0 463.946 6.908 50 5 JKBARN Cc1ccc(-c2nc3ccc(C)cc3c(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c2C)cc1 ZINC000002312957 525825758 /nfs/dbraw/zinc/82/57/58/525825758.db2.gz UDBKZLFCMAIGMH-UHFFFAOYSA-N 0 0 454.482 5.775 50 5 JKBARN Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000016347702 525826613 /nfs/dbraw/zinc/82/66/13/525826613.db2.gz PQLMYJAMVMVNRL-UHFFFAOYSA-N 0 0 499.508 5.493 50 5 JKBARN Cc1c(Sc2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C(=O)/C=C/c1ccccc1 ZINC000013301210 525887613 /nfs/dbraw/zinc/88/76/13/525887613.db2.gz IDFHROSELBGYDS-WUKNDPDISA-N 0 0 457.511 5.360 50 5 JKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccccc3)=NN21 ZINC000025576346 525891529 /nfs/dbraw/zinc/89/15/29/525891529.db2.gz SJJAGJCMTQKWHF-GGAORHGYSA-N 0 0 454.313 6.318 50 5 JKBARN Cc1ccc(-n2nc(-c3ccccc3)c3c2NC(=O)CS[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000009478890 525923524 /nfs/dbraw/zinc/92/35/24/525923524.db2.gz ZEVZHNFMEIMHGY-XMMPIXPASA-N 0 0 456.527 6.180 50 5 JKBARN Cc1ccc([C@H]2C[C@H]2c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)cc1 ZINC000013643792 526042713 /nfs/dbraw/zinc/04/27/13/526042713.db2.gz ZQSPYJRXUOHUDV-IEBWSBKVSA-N 0 0 483.547 7.071 50 5 JKBARN Cc1cc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CCCC3)no2)ccc1[N+](=O)[O-] ZINC000064980308 526051241 /nfs/dbraw/zinc/05/12/41/526051241.db2.gz ZEHOVFMFPGDAOR-UHFFFAOYSA-N 0 0 498.564 6.674 50 5 JKBARN Cc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@H]2c2ccccc2)C(C)(C)C)cc1[N+](=O)[O-] ZINC000016486540 526070130 /nfs/dbraw/zinc/07/01/30/526070130.db2.gz VYEKBPZGKXWPQJ-RUZDIDTESA-N 0 0 491.613 5.380 50 5 JKBARN Cc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1C ZINC000027521053 526079136 /nfs/dbraw/zinc/07/91/36/526079136.db2.gz YQGDOZUDCPLAGU-JMIUGGIZSA-N 0 0 493.903 5.003 50 5 JKBARN Cc1ccc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)cc1[N+](=O)[O-] ZINC000027519573 526224119 /nfs/dbraw/zinc/22/41/19/526224119.db2.gz HKVMWVNBVLGQSW-UHFFFAOYSA-N 0 0 486.709 6.380 50 5 JKBARN Cc1nn(Cc2ccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)cc2)c(C)c1Cl ZINC000022710023 526286870 /nfs/dbraw/zinc/28/68/70/526286870.db2.gz BXODFASFOUKDSR-UHFFFAOYSA-N 0 0 473.993 5.686 50 5 JKBARN Cc1csc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2cccc(Cl)c2)n1 ZINC000044087360 526385518 /nfs/dbraw/zinc/38/55/18/526385518.db2.gz HTYLPGYMOVRNNG-UHFFFAOYSA-N 0 0 485.978 5.597 50 5 JKBARN O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)Nc1cccc(Cl)c1Cl ZINC000002918747 526595241 /nfs/dbraw/zinc/59/52/41/526595241.db2.gz UJEIJVQBJMXOKE-UHFFFAOYSA-N 0 0 476.272 6.173 50 5 JKBARN O=C(c1cc([N+](=O)[O-])ccc1NCc1cccnc1)N1c2ccccc2Sc2ccccc21 ZINC000016448664 526628708 /nfs/dbraw/zinc/62/87/08/526628708.db2.gz YBVVILPSSDIUQY-UHFFFAOYSA-N 0 0 454.511 6.045 50 5 JKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 ZINC000013302037 526674697 /nfs/dbraw/zinc/67/46/97/526674697.db2.gz OICFMWBDNMEDPC-HRBYOKDJSA-N 0 0 471.944 6.685 50 5 JKBARN O=C(c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)N1CCN(c2ccccc2F)CC1 ZINC000016192934 526709653 /nfs/dbraw/zinc/70/96/53/526709653.db2.gz XRHOIDUTSGFWJQ-UHFFFAOYSA-N 0 0 489.425 5.507 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@H]1c1nc2cc(-c3ccc(C(F)(F)F)cc3)ccc2o1 ZINC000034908197 526778437 /nfs/dbraw/zinc/77/84/37/526778437.db2.gz CVRJMLOVNSCQJK-NRFANRHFSA-N 0 0 481.430 6.399 50 5 JKBARN O=C(COC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1 ZINC000002086740 526916535 /nfs/dbraw/zinc/91/65/35/526916535.db2.gz VXXAIXSUKYVYEO-UHFFFAOYSA-N 0 0 469.518 6.453 50 5 JKBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 ZINC000009892106 526969052 /nfs/dbraw/zinc/96/90/52/526969052.db2.gz GBGCSUVDGGXDAL-UHFFFAOYSA-N 0 0 473.872 6.227 50 5 JKBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl ZINC000008591102 526996808 /nfs/dbraw/zinc/99/68/08/526996808.db2.gz GJRBSPJQNUYULB-UHFFFAOYSA-N 0 0 458.257 5.727 50 5 JKBARN O=C1C[C@@H](c2ccc(OCc3cccc(F)c3)cc2)c2c(n[nH]c2-c2cccc([N+](=O)[O-])c2)O1 ZINC000012428771 527023118 /nfs/dbraw/zinc/02/31/18/527023118.db2.gz WZHQIUBSBKVZBF-NRFANRHFSA-N 0 0 459.433 5.144 50 5 JKBARN O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3)c1ccc([N+](=O)[O-])cc1 ZINC000002865702 527065991 /nfs/dbraw/zinc/06/59/91/527065991.db2.gz AWQMTXMTVCOMJQ-UHFFFAOYSA-N 0 0 497.985 5.473 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(Cl)cc1)Nc1cccc(Cl)c1 ZINC000044087617 527067010 /nfs/dbraw/zinc/06/70/10/527067010.db2.gz KMKMUJLZBICPMO-UHFFFAOYSA-N 0 0 499.379 6.485 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(Cl)cc1)Nc1ccccc1 ZINC000044087613 527068393 /nfs/dbraw/zinc/06/83/93/527068393.db2.gz STYKPKGYFLNHAE-UHFFFAOYSA-N 0 0 464.934 5.832 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(Cl)c1)N1CCCCC1 ZINC000044087346 527068715 /nfs/dbraw/zinc/06/87/15/527068715.db2.gz RXHONOHNDRBIKR-UHFFFAOYSA-N 0 0 456.955 5.206 50 5 JKBARN O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000006151072 527078292 /nfs/dbraw/zinc/07/82/92/527078292.db2.gz DCYOQXNSECTTBI-UHFFFAOYSA-N 0 0 482.521 6.078 50 5 JKBARN O=C1OC(c2cc([N+](=O)[O-])ccc2Cl)=N/C1=C\c1cccc(OCc2ccccc2Cl)c1 ZINC000002061359 527091921 /nfs/dbraw/zinc/09/19/21/527091921.db2.gz SUHXKUMGLFVHNK-NHDPSOOVSA-N 0 0 469.280 5.825 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)c(=O)n1CC(C)C ZINC000002246542 527094964 /nfs/dbraw/zinc/09/49/64/527094964.db2.gz WZZITAMCGOQIMM-UHFFFAOYSA-N 0 0 451.452 5.267 50 5 JKBARN O=C(Nc1ccc(I)cc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1Cl ZINC000002850449 527220983 /nfs/dbraw/zinc/22/09/83/527220983.db2.gz IHKSTIDWNXWBCP-UHFFFAOYSA-N 0 0 470.572 5.124 50 5 JKBARN O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000002879909 527232241 /nfs/dbraw/zinc/23/22/41/527232241.db2.gz UNZXLRKDPTXIBL-UHFFFAOYSA-N 0 0 467.437 6.106 50 5 JKBARN O=C(Nc1ccc2c(c1)nc1c3ccccc3c(-c3ccc(Cl)cc3)nn21)c1ccccc1Cl ZINC000013943982 527292502 /nfs/dbraw/zinc/29/25/02/527292502.db2.gz FJXMVWTVACWMRG-UHFFFAOYSA-N 0 0 483.358 7.262 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000012374641 527329193 /nfs/dbraw/zinc/32/91/93/527329193.db2.gz CIAXBUJWAYQDJQ-UHFFFAOYSA-N 0 0 488.296 7.125 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cc(N2CCOCC2)c2ccccc2c1Cl ZINC000016525366 527330247 /nfs/dbraw/zinc/33/02/47/527330247.db2.gz MGYLBHOAHNVWAJ-UHFFFAOYSA-N 0 0 452.816 6.049 50 5 JKBARN O=[N+]([O-])c1cc(Cl)c(-n2cccc2)cc1Sc1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000008647905 527331152 /nfs/dbraw/zinc/33/11/52/527331152.db2.gz XHGYWRDXZRCQPJ-UHFFFAOYSA-N 0 0 473.941 7.512 50 5 JKBARN O=[N+]([O-])c1ccc(-c2ccc(/C=C/c3ccc4cccc(OCc5ccccc5Cl)c4n3)o2)cc1 ZINC000008453118 527340972 /nfs/dbraw/zinc/34/09/72/527340972.db2.gz SGCYVEQKFQTFGQ-NTCAYCPXSA-N 0 0 482.923 7.806 50 5 JKBARN O=[N+]([O-])c1ccc(C2=CSc3nc(-c4cccc(C(F)(F)F)c4)c(Br)n3N2)cc1 ZINC000005298033 527346725 /nfs/dbraw/zinc/34/67/25/527346725.db2.gz JIXXHSMFWGZVLT-UHFFFAOYSA-N 0 0 483.269 5.887 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cc(Sc2ccc(F)cc2)cc([N+](=O)[O-])c1 ZINC000027532207 527358804 /nfs/dbraw/zinc/35/88/04/527358804.db2.gz BCURSSUTIYOLMD-UHFFFAOYSA-N 0 0 499.523 5.992 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)cc1 ZINC000016712752 527362950 /nfs/dbraw/zinc/36/29/50/527362950.db2.gz ZTTXKQGQVMITLV-UHFFFAOYSA-N 0 0 494.530 5.461 50 5 JKBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 ZINC000001175045 527375242 /nfs/dbraw/zinc/37/52/42/527375242.db2.gz NRHIZLWUCOLUEL-UHFFFAOYSA-N 0 0 463.291 5.462 50 5 JKBARN O=[N+]([O-])c1ccc2nc(/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)sc2c1 ZINC000014356674 527379707 /nfs/dbraw/zinc/37/97/07/527379707.db2.gz CYOSXJNLVIQCMP-XBXARRHUSA-N 0 0 472.276 6.306 50 5 JKBARN O=[N+]([O-])c1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1cccc(Br)c1)O2 ZINC000016739434 527379801 /nfs/dbraw/zinc/37/98/01/527379801.db2.gz ADXKRRPIUFJAJY-IFMALSPDSA-N 0 0 450.292 5.600 50 5 JKBARN O=[N+]([O-])c1cccc(-c2cnc(SCc3ccccc3)n2-c2cccc(C(F)(F)F)c2)c1 ZINC000044087833 527382137 /nfs/dbraw/zinc/38/21/37/527382137.db2.gz LMQCOBMPUXBYGG-UHFFFAOYSA-N 0 0 455.461 6.759 50 5 JKBARN O=[N+]([O-])c1cccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2ccccc2)c1 ZINC000002911306 527383269 /nfs/dbraw/zinc/38/32/69/527383269.db2.gz BXSLADOFNBKOJP-UHFFFAOYSA-N 0 0 467.348 5.897 50 5 JKBARN O=[N+]([O-])c1cccc(-c2nc3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c1 ZINC000002246538 527383597 /nfs/dbraw/zinc/38/35/97/527383597.db2.gz XNJNTFNRSKWBNL-UHFFFAOYSA-N 0 0 459.465 6.336 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c1 ZINC000033697195 527393871 /nfs/dbraw/zinc/39/38/71/527393871.db2.gz XWDULHNYLKZVPB-UNMCSNQZSA-N 0 0 458.276 6.283 50 5 JKBARN O=[N+]([O-])c1ccccc1/C=C/S(=O)(=O)N1C=Cc2ccccc2[C@@H]1c1c[nH]c2ccccc21 ZINC000004257569 527397986 /nfs/dbraw/zinc/39/79/86/527397986.db2.gz BQZRQXSWXUCSMH-SXKZTFQGSA-N 0 0 457.511 5.453 50 5 JKBARN O=C(Nc1ccccc1Sc1ncc([N+](=O)[O-])cc1C(F)(F)F)c1ccc(Cl)cc1 ZINC000012370038 527437045 /nfs/dbraw/zinc/43/70/45/527437045.db2.gz GGQWIYMAVRPFMX-UHFFFAOYSA-N 0 0 453.829 6.066 50 5 JKBARN O=c1c(Oc2ccccc2Br)coc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc12 ZINC000001962854 527452954 /nfs/dbraw/zinc/45/29/54/527452954.db2.gz LTDVJTCQPAFHEC-UHFFFAOYSA-N 0 0 468.259 5.835 50 5 JKBARN O=c1c2c(-c3ccc(Cl)cc3)csc2nc2c3ccccc3c(Sc3ccccc3)nn12 ZINC000002679342 527454887 /nfs/dbraw/zinc/45/48/87/527454887.db2.gz OOUXHMXNVLVREJ-UHFFFAOYSA-N 0 0 471.994 6.929 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Oc4ccccc4)cc3)c2ncn1Cc1ccccc1 ZINC000002304191 527459883 /nfs/dbraw/zinc/45/98/83/527459883.db2.gz NJUBYFPJIPTFNV-UHFFFAOYSA-N 0 0 495.542 6.124 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccc(Cl)cc3)c2ncn1Cc1ccccc1Cl ZINC000002249094 527460498 /nfs/dbraw/zinc/46/04/98/527460498.db2.gz DZEZQYBZSQLLMO-UHFFFAOYSA-N 0 0 486.362 5.698 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccc(Cl)cc3)c2ncn1Cc1ccc(Cl)cc1 ZINC000002256934 527460594 /nfs/dbraw/zinc/46/05/94/527460594.db2.gz RNGCHTGFNOVZTJ-UHFFFAOYSA-N 0 0 486.362 5.698 50 5 JKBARN O=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000016393852 527461128 /nfs/dbraw/zinc/46/11/28/527461128.db2.gz PNUFERAYWGSAGT-UHFFFAOYSA-N 0 0 485.481 5.185 50 5 JKBARN O=c1c2ccccc2nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1-c1cccc(Cl)c1 ZINC000033477390 527465260 /nfs/dbraw/zinc/46/52/60/527465260.db2.gz FYCWZEKPYUFUCK-UHFFFAOYSA-N 0 0 481.917 5.106 50 5 JKBARN O=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000033445856 527498102 /nfs/dbraw/zinc/49/81/02/527498102.db2.gz UTEOPMXQVAXXTH-UHFFFAOYSA-N 0 0 458.524 6.247 50 5 JKBARN O=C(Nc1nc(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Br)cc1 ZINC000002076917 527500870 /nfs/dbraw/zinc/50/08/70/527500870.db2.gz RFEPUHQGWAXOSD-UHFFFAOYSA-N 0 0 480.343 6.400 50 5 JKBARN Cc1nn(-c2ccccc2)c(OC(=O)CCC2CCCCC2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016976851 527549198 /nfs/dbraw/zinc/54/91/98/527549198.db2.gz GXHGGRUFYGRWMU-UHFFFAOYSA-N 0 0 497.573 5.188 50 5 JKBARN Cc1nn(C)c(-c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)c1Cl ZINC000013643990 527596798 /nfs/dbraw/zinc/59/67/98/527596798.db2.gz LEXLWCSKOGHALB-UHFFFAOYSA-N 0 0 481.919 5.854 50 5 JKBARN O=C(/C=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(C(F)(F)F)cn1)Oc1ccc(Cl)cc1 ZINC000008629491 527603001 /nfs/dbraw/zinc/60/30/01/527603001.db2.gz BEJXQVUNUGWGBL-BCTAIJSYSA-N 0 0 480.851 6.432 50 5 JKBARN O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000000645417 553726401 /nfs/dbraw/zinc/72/64/01/553726401.db2.gz MSKKBLAVFQGDSU-UHFFFAOYSA-N 0 0 482.242 5.475 50 5 JKBARN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1 ZINC000000653546 553734318 /nfs/dbraw/zinc/73/43/18/553734318.db2.gz YHLDPULSJOQRSW-UHFFFAOYSA-N 0 0 458.318 5.130 50 5 JKBARN COC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)scc1-c1cccc(Br)c1 ZINC000000668752 553744285 /nfs/dbraw/zinc/74/42/85/553744285.db2.gz FXEOKPLOHQOTOL-UHFFFAOYSA-N 0 0 461.293 5.125 50 5 JKBARN Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(Cn5cc([N+](=O)[O-])cn5)cc4)cc3)sc2c1 ZINC000000679972 553753038 /nfs/dbraw/zinc/75/30/38/553753038.db2.gz ASFJSEQEFPNIIH-UHFFFAOYSA-N 0 0 469.526 5.677 50 5 JKBARN O=C(c1cccc(Br)c1)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000682702 553754656 /nfs/dbraw/zinc/75/46/56/553754656.db2.gz DHOIBJGZBDSRBJ-HSZRJFAPSA-N 0 0 476.330 5.627 50 5 biogenic JKBARN Cc1ccccc1-c1nc(OC(C)C)nn1-c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000000696802 553760151 /nfs/dbraw/zinc/76/01/51/553760151.db2.gz LEHXTNIUEIFDBT-UHFFFAOYSA-N 0 0 457.490 5.190 50 5 JKBARN Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)c1cccc([N+](=O)[O-])c1)C(C)C ZINC000000696136 553760199 /nfs/dbraw/zinc/76/01/99/553760199.db2.gz FSMDRMNFXRPMNL-UHFFFAOYSA-N 0 0 483.565 5.183 50 5 JKBARN Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3cc(Oc4cccnc4)cc([N+](=O)[O-])c3)cc12 ZINC000000711397 553766734 /nfs/dbraw/zinc/76/67/34/553766734.db2.gz AVMQBJVORZBGIB-UHFFFAOYSA-N 0 0 492.535 6.654 50 5 JKBARN CC[C@H](C)NC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1N1CCCCC1 ZINC000000736694 553776063 /nfs/dbraw/zinc/77/60/63/553776063.db2.gz ZXVFAYJSMWIPTR-HNNXBMFYSA-N 0 0 458.946 5.019 50 5 JKBARN O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000000752160 553777202 /nfs/dbraw/zinc/77/72/02/553777202.db2.gz LWGDTSGKJBTHBW-UHFFFAOYSA-N 0 0 451.438 6.448 50 5 JKBARN O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000000754196 553777510 /nfs/dbraw/zinc/77/75/10/553777510.db2.gz XWRWKLHUOGSAEB-OAHLLOKOSA-N 0 0 499.565 6.035 50 5 JKBARN CCN(CC)C(=O)N1CCN(c2ccc(Nc3ccnc4cc5ccccc5cc43)cc2)CC1 ZINC000000762937 553778237 /nfs/dbraw/zinc/77/82/37/553778237.db2.gz DIGCAFSNCARNNV-UHFFFAOYSA-N 0 0 453.590 5.715 50 5 biogenic JKBARN COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1[N+](=O)[O-] ZINC000000805574 553784710 /nfs/dbraw/zinc/78/47/10/553784710.db2.gz YSGLURDMTMJCNE-UHFFFAOYSA-N 0 0 460.273 5.415 50 5 JKBARN CC(C)C(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@@H]1C ZINC000000830047 553790328 /nfs/dbraw/zinc/79/03/28/553790328.db2.gz JOELXHPRDWUPDY-DFBJGRDBSA-N 0 0 457.530 5.764 50 5 JKBARN CC(C)C(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@@H]1C ZINC000000830043 553790341 /nfs/dbraw/zinc/79/03/41/553790341.db2.gz FSQWUUXRYNFKOV-DFBJGRDBSA-N 0 0 457.530 5.764 50 5 JKBARN Cc1cccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Br)c1 ZINC000000857453 553800913 /nfs/dbraw/zinc/80/09/13/553800913.db2.gz BPVLKSWONNCQBJ-STZFKDTASA-N 0 0 480.318 5.075 50 5 JKBARN COc1ccccc1NC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c1CCC2 ZINC000000861758 553802446 /nfs/dbraw/zinc/80/24/46/553802446.db2.gz PHNIIVSWSHESJJ-UHFFFAOYSA-N 0 0 471.922 5.312 50 5 JKBARN O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1ccc(Oc2ccccc2)cc1 ZINC000000865540 553804374 /nfs/dbraw/zinc/80/43/74/553804374.db2.gz NPXTZQYLZCLLFU-UHFFFAOYSA-N 0 0 452.422 5.980 50 5 JKBARN CC(C)C(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2)C[C@H]1C ZINC000000869124 553807979 /nfs/dbraw/zinc/80/79/79/553807979.db2.gz VBPQQGURGUIERW-CLOONOSVSA-N 0 0 457.530 5.764 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nc(-c3ccccc3Cl)nc2N1 ZINC000000940784 553876703 /nfs/dbraw/zinc/87/67/03/553876703.db2.gz MOXRJYZGXKLRMF-QFIPXVFZSA-N 0 0 486.919 5.434 50 5 JKBARN COc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2-c2nc3ccccc3s2)cc(OC)c1OC ZINC000000947130 553879350 /nfs/dbraw/zinc/87/93/50/553879350.db2.gz VGUZJTIVDYTYFT-UHFFFAOYSA-N 0 0 465.487 5.150 50 5 JKBARN Cc1oc2cc(Br)c(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2c1C(=O)OC(C)C ZINC000000947162 553879359 /nfs/dbraw/zinc/87/93/59/553879359.db2.gz NMLHVPOIDCVPTO-UHFFFAOYSA-N 0 0 462.252 5.196 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(-c2ccccc2)cc1Br ZINC000000951453 553881579 /nfs/dbraw/zinc/88/15/79/553881579.db2.gz VGOWUBGFXOXGPF-UHFFFAOYSA-N 0 0 457.280 5.050 50 5 JKBARN Cc1nn(-c2ccccc2)c(OC(=O)COc2ccccc2)c1Sc1ccccc1[N+](=O)[O-] ZINC000000958985 553885075 /nfs/dbraw/zinc/88/50/75/553885075.db2.gz RXHUXSMRANSSNV-UHFFFAOYSA-N 0 0 461.499 5.225 50 5 JKBARN COc1ccccc1N1C(=O)S/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O ZINC000001150389 553917167 /nfs/dbraw/zinc/91/71/67/553917167.db2.gz DCTZMPOJSAUJMH-HMAPJEAMSA-N 0 0 462.483 5.423 50 5 JKBARN CCOc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(Cl)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000001167290 553920797 /nfs/dbraw/zinc/92/07/97/553920797.db2.gz GQZIAOUESBMLJP-VZUCSPMQSA-N 0 0 477.908 5.341 50 5 JKBARN O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001171321 553922576 /nfs/dbraw/zinc/92/25/76/553922576.db2.gz XXDHOFCQUTZPRW-UHFFFAOYSA-N 0 0 460.833 5.964 50 5 JKBARN Cc1cc2nc(-c3ccc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3)oc2cc1C ZINC000001176581 553926671 /nfs/dbraw/zinc/92/66/71/553926671.db2.gz ORSFMJUZILOYSS-UHFFFAOYSA-N 0 0 453.454 6.532 50 5 JKBARN O=C1C(=Cc2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)NC(=S)N1c1ccccc1 ZINC000001178623 553927381 /nfs/dbraw/zinc/92/73/81/553927381.db2.gz ONTGZMALTJTHKR-PXLXIMEGSA-N 0 0 467.510 5.121 50 5 JKBARN CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4)c3)nc2c1 ZINC000001181181 553928645 /nfs/dbraw/zinc/92/86/45/553928645.db2.gz MEYFEJFFCNDWPO-UHFFFAOYSA-N 0 0 460.515 5.653 50 5 JKBARN CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)cc3)nc2c1 ZINC000001182766 553929393 /nfs/dbraw/zinc/92/93/93/553929393.db2.gz HXZMGMKSJBAWBL-UHFFFAOYSA-N 0 0 460.515 5.401 50 5 JKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 ZINC000001183568 553930012 /nfs/dbraw/zinc/93/00/12/553930012.db2.gz XREJIUAWVCXIAA-ZHACJKMWSA-N 0 0 480.933 5.027 50 5 JKBARN O=C(c1ccc(Oc2cc(Oc3cccc(Cl)c3)cc([N+](=O)[O-])c2)cc1)N1CCOCC1 ZINC000001226056 553936088 /nfs/dbraw/zinc/93/60/88/553936088.db2.gz FCRKDKODEBUMTP-UHFFFAOYSA-N 0 0 454.866 5.305 50 5 JKBARN Cc1oc2cc(Br)c(OC(=O)c3cccc([N+](=O)[O-])c3)cc2c1C(=O)OC(C)C ZINC000001463421 553975866 /nfs/dbraw/zinc/97/58/66/553975866.db2.gz ALCQYUOZTMTOAF-UHFFFAOYSA-N 0 0 462.252 5.196 50 5 JKBARN O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1cc([N+](=O)[O-])ccc1Cl ZINC000001509494 553977569 /nfs/dbraw/zinc/97/75/69/553977569.db2.gz DDRSQVBUICERBZ-UHFFFAOYSA-N 0 0 463.902 5.855 50 5 JKBARN O=C(Oc1ccc2c(c1)occ(Oc1ccc(-c3ccccc3)cc1)c2=O)c1ccc([N+](=O)[O-])cc1 ZINC000001771733 553986893 /nfs/dbraw/zinc/98/68/93/553986893.db2.gz ZXIXHDWSJCHVLG-UHFFFAOYSA-N 0 0 479.444 6.380 50 5 JKBARN O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccccc1[N+](=O)[O-] ZINC000001787493 553989830 /nfs/dbraw/zinc/98/98/30/553989830.db2.gz LXGLASJQYWNJDY-UHFFFAOYSA-N 0 0 482.242 5.475 50 5 JKBARN O=C(COc1ccc(SC(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(SC(F)(F)F)c1 ZINC000001794506 553991182 /nfs/dbraw/zinc/99/11/82/553991182.db2.gz MMQPIHDTEFFRML-UHFFFAOYSA-N 0 0 472.388 5.836 50 5 JKBARN CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1 ZINC000001839080 553994229 /nfs/dbraw/zinc/99/42/29/553994229.db2.gz AZUKGGWNWAWKDV-UHFFFAOYSA-N 0 0 482.876 5.429 50 5 JKBARN O=C(Oc1ccc(Cc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000001846525 553995080 /nfs/dbraw/zinc/99/50/80/553995080.db2.gz SXYJPZXXABNKSX-UHFFFAOYSA-N 0 0 498.447 5.532 50 5 JKBARN O=C(COC(=O)c1ccccc1C(=O)c1ccc(-c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000001849416 553995722 /nfs/dbraw/zinc/99/57/22/553995722.db2.gz XALLBTYYCDLBFG-UHFFFAOYSA-N 0 0 465.461 5.533 50 5 JKBARN CCOC(=O)[C@H](C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] ZINC000001850161 553996027 /nfs/dbraw/zinc/99/60/27/553996027.db2.gz CONWAEURSVPLRM-JTQLQIEISA-N 0 0 461.776 5.168 50 5 in-vitro JKBARN CCOC(=O)[C@@H](C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] ZINC000001850159 553996073 /nfs/dbraw/zinc/99/60/73/553996073.db2.gz CONWAEURSVPLRM-SNVBAGLBSA-N 0 0 461.776 5.168 50 5 in-vitro JKBARN O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000001852853 553996345 /nfs/dbraw/zinc/99/63/45/553996345.db2.gz GQPBDCOJCWFEHP-RUZDIDTESA-N 0 0 487.895 6.822 50 5 JKBARN Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c2ccccc2)cc1 ZINC000001861792 553998075 /nfs/dbraw/zinc/99/80/75/553998075.db2.gz VWNDYHISLBTHHE-NRFANRHFSA-N 0 0 454.276 5.447 50 5 JKBARN Cc1c(Cl)cccc1N1C(=O)c2cc3oc4ccccc4c4ccccc4oc3cc2C1=O ZINC000001864934 553998552 /nfs/dbraw/zinc/99/85/52/553998552.db2.gz PDQLJLQKEYCPGV-UHFFFAOYSA-N 0 0 453.881 7.219 50 5 JKBARN COc1ccccc1-c1c(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2oc1C(F)(F)F ZINC000001864488 553998588 /nfs/dbraw/zinc/99/85/88/553998588.db2.gz SPBBLTXHIYHQOA-UHFFFAOYSA-N 0 0 485.370 5.615 50 5 JKBARN CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000001911514 554002687 /nfs/dbraw/zinc/00/26/87/554002687.db2.gz UWNNUHGBKFHUOX-UHFFFAOYSA-N 0 0 490.379 5.796 50 5 JKBARN CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001946312 554005601 /nfs/dbraw/zinc/00/56/01/554005601.db2.gz PRXNXBSFHLKKMJ-UHFFFAOYSA-N 0 0 475.320 5.515 50 5 JKBARN O=C(Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000001948834 554006042 /nfs/dbraw/zinc/00/60/42/554006042.db2.gz UAENYVSPSIUDHS-UHFFFAOYSA-N 0 0 462.676 6.616 50 5 JKBARN CCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@H]1C ZINC000002053020 554011966 /nfs/dbraw/zinc/01/19/66/554011966.db2.gz FVNUNIDBZQIAGI-FQRUVTKNSA-N 0 0 471.557 6.298 50 5 JKBARN COc1cc(-c2nc3ccc4ccccc4c3c3c2C(=O)c2ccccc2-3)ccc1OCc1ccccc1 ZINC000002057172 554014611 /nfs/dbraw/zinc/01/46/11/554014611.db2.gz ABRXMMMBNQLTJS-UHFFFAOYSA-N 0 0 493.562 7.854 50 5 JKBARN CCOc1cc(/C=C2/N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc(Cl)c1OCC ZINC000002059473 554015967 /nfs/dbraw/zinc/01/59/67/554015967.db2.gz WCHHNVINBSWEQQ-LZYBPNLTSA-N 0 0 451.262 5.044 50 5 JKBARN O=C(Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1ccc(Cl)cc1Cl ZINC000002062614 554018361 /nfs/dbraw/zinc/01/83/61/554018361.db2.gz LXZQXSGXNSGDLQ-UHFFFAOYSA-N 0 0 475.244 5.314 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1[N+](=O)[O-] ZINC000002064387 554019429 /nfs/dbraw/zinc/01/94/29/554019429.db2.gz XRWYERONVXEKEP-UHFFFAOYSA-N 0 0 478.555 5.315 50 5 JKBARN CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)c3)nc2c1 ZINC000002064391 554019446 /nfs/dbraw/zinc/01/94/46/554019446.db2.gz XIJOSJFVSZQBRS-UHFFFAOYSA-N 0 0 476.514 5.101 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1[N+](=O)[O-] ZINC000002064388 554019454 /nfs/dbraw/zinc/01/94/54/554019454.db2.gz FABBHLWNKNWBEO-UHFFFAOYSA-N 0 0 496.932 5.500 50 5 JKBARN Cc1cc(-c2ccccc2)nc(N(Cc2ccc([N+](=O)[O-])cc2)OCc2ccc([N+](=O)[O-])cc2)n1 ZINC000002066085 554019760 /nfs/dbraw/zinc/01/97/60/554019760.db2.gz HXSQXXMNGGXJEA-UHFFFAOYSA-N 0 0 471.473 5.407 50 5 JKBARN Cc1nn(-c2ccccc2)c(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1OC(=O)c1ccccc1 ZINC000002066800 554020545 /nfs/dbraw/zinc/02/05/45/554020545.db2.gz LYSKTNZPFPKUJZ-UHFFFAOYSA-N 0 0 475.504 6.642 50 5 JKBARN O=C1c2cccc3c([N+](=O)[O-])ccc(c32)C(=O)N1c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002067600 554020802 /nfs/dbraw/zinc/02/08/02/554020802.db2.gz UVDYHISLYOZULO-UHFFFAOYSA-N 0 0 471.450 5.608 50 5 JKBARN Cc1cc(C(=O)Oc2ccc(OC(=O)c3ccc([N+](=O)[O-])c(C)c3)c(Cl)c2)ccc1[N+](=O)[O-] ZINC000002079027 554025520 /nfs/dbraw/zinc/02/55/20/554025520.db2.gz JKXHRHXEILXHJR-UHFFFAOYSA-N 0 0 470.821 5.212 50 5 JKBARN CCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000002089669 554034009 /nfs/dbraw/zinc/03/40/09/554034009.db2.gz CLLYPENKIYHBNM-ZHACJKMWSA-N 0 0 470.934 6.195 50 5 JKBARN COc1ccc(-c2cc(C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)c3cc(Br)ccc3n2)cc1 ZINC000002090246 554034430 /nfs/dbraw/zinc/03/44/30/554034430.db2.gz OAFHAAKNLJGBEH-UHFFFAOYSA-N 0 0 492.329 6.142 50 5 JKBARN CCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccccc3[N+](=O)[O-])o1)Nc1ccccc1-2 ZINC000002093173 554036815 /nfs/dbraw/zinc/03/68/15/554036815.db2.gz WBXRKCPKVRMARF-OAQYLSRUSA-N 0 0 461.503 5.712 50 5 JKBARN CCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccccc3[N+](=O)[O-])o1)Nc1ccccc1-2 ZINC000002093175 554036834 /nfs/dbraw/zinc/03/68/34/554036834.db2.gz WBXRKCPKVRMARF-NRFANRHFSA-N 0 0 461.503 5.712 50 5 JKBARN CCCCCSc1nnc2c(n1)O[C@H](c1ccccc1[N+](=O)[O-])N(C(C)=O)c1ccccc1-2 ZINC000002094854 554039338 /nfs/dbraw/zinc/03/93/38/554039338.db2.gz INKANOPTSQXOQC-JOCHJYFZSA-N 0 0 465.535 5.173 50 5 JKBARN CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000002105954 554046419 /nfs/dbraw/zinc/04/64/19/554046419.db2.gz OFFNGASDRBRMOD-MZNJEOGPSA-N 0 0 459.498 5.193 50 5 biogenic JKBARN CCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C)c1-c1ccc(CC(C)C)cc1 ZINC000002110736 554049605 /nfs/dbraw/zinc/04/96/05/554049605.db2.gz FGYFRDXOOANFMR-UHFFFAOYSA-N 0 0 480.586 6.649 50 5 JKBARN COc1cccc2cc(-c3cc(=O)oc4cc(OCc5ccc([N+](=O)[O-])cc5)ccc43)c(=O)oc21 ZINC000002125450 554057971 /nfs/dbraw/zinc/05/79/71/554057971.db2.gz MGHIEEPFMLEALR-UHFFFAOYSA-N 0 0 471.421 5.062 50 5 biogenic JKBARN O=C(OCc1ccc(Oc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1)c1cc(Cl)cc(Cl)c1 ZINC000002148134 554067567 /nfs/dbraw/zinc/06/75/67/554067567.db2.gz FSMNLNFYMJAELL-UHFFFAOYSA-N 0 0 487.122 7.358 50 5 JKBARN O=C(OCc1ccc(Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000002148061 554067579 /nfs/dbraw/zinc/06/75/79/554067579.db2.gz LDRXTPQSKNRSPE-UHFFFAOYSA-N 0 0 452.677 6.704 50 5 JKBARN CC(C)(C)c1ccc(C(=O)OCc2ccc(Oc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)cc1 ZINC000002148068 554067596 /nfs/dbraw/zinc/06/75/96/554067596.db2.gz JFLKQIZYMAEDHB-UHFFFAOYSA-N 0 0 474.340 7.348 50 5 JKBARN CCCCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(OCC)cc2)c1=O ZINC000002198656 554090131 /nfs/dbraw/zinc/09/01/31/554090131.db2.gz DMXQPWQNCLEBTO-UHFFFAOYSA-N 0 0 469.589 5.825 50 5 JKBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2ccc(Cl)cc2)cc1 ZINC000002212214 554095988 /nfs/dbraw/zinc/09/59/88/554095988.db2.gz JHJWYTXFLBEMTP-UHFFFAOYSA-N 0 0 458.901 5.075 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(Cl)c2)c(=O)n1C1CCCCC1 ZINC000002212291 554096133 /nfs/dbraw/zinc/09/61/33/554096133.db2.gz BXWMSJNXNCNGMU-UHFFFAOYSA-N 0 0 487.991 6.013 50 5 JKBARN COc1ccccc1-n1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(C)cc(C)c2)c1=O ZINC000002213836 554096716 /nfs/dbraw/zinc/09/67/16/554096716.db2.gz KVGGUNGCLVPXMU-UHFFFAOYSA-N 0 0 461.525 5.207 50 5 JKBARN Cc1cc(-n2c(-c3cccc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)ccc1Br ZINC000002213806 554096752 /nfs/dbraw/zinc/09/67/52/554096752.db2.gz MABVEDSXBYGTAE-UHFFFAOYSA-N 0 0 460.291 5.615 50 5 JKBARN COc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(Cl)c([N+](=O)[O-])c4)ccc3o2)cc1Cl ZINC000002215164 554097558 /nfs/dbraw/zinc/09/75/58/554097558.db2.gz IGEPCTOYAIUPAT-YCRREMRBSA-N 0 0 484.295 6.370 50 5 JKBARN CCCCCCNC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000002215541 554097654 /nfs/dbraw/zinc/09/76/54/554097654.db2.gz OJXQKYAFWKGKMG-UHFFFAOYSA-N 0 0 466.929 5.028 50 5 JKBARN Cc1ccc(C)c(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2Cl)c3=O)c1 ZINC000002223335 554101916 /nfs/dbraw/zinc/10/19/16/554101916.db2.gz CGVLEEXQMGNXBN-UHFFFAOYSA-N 0 0 479.971 5.911 50 5 JKBARN O=C(Nc1nc(-c2cccs2)c(NC(=O)c2ccccc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000002229483 554104559 /nfs/dbraw/zinc/10/45/59/554104559.db2.gz SWZUSAJRJHNWEX-UHFFFAOYSA-N 0 0 450.501 5.284 50 5 JKBARN Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@@H](C)c2ccccc2)c3=O)c1 ZINC000002230993 554105303 /nfs/dbraw/zinc/10/53/03/554105303.db2.gz CWPISFUDNGUSFS-IBGZPJMESA-N 0 0 459.553 5.818 50 5 JKBARN Cc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000002237203 554108138 /nfs/dbraw/zinc/10/81/38/554108138.db2.gz WOTGECRIIBEOCZ-NRFANRHFSA-N 0 0 469.478 5.369 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cc(C)cc(C)c2)c(=O)n1[C@@H](C)c1ccccc1 ZINC000002240436 554109450 /nfs/dbraw/zinc/10/94/50/554109450.db2.gz XSMLHLKIBAIOOF-FQEVSTJZSA-N 0 0 473.580 6.072 50 5 JKBARN Cc1ccc(OCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccc(Cl)cc2)cc1 ZINC000002241313 554110018 /nfs/dbraw/zinc/11/00/18/554110018.db2.gz PEGKYYIHELDFLA-UHFFFAOYSA-N 0 0 466.950 6.009 50 5 JKBARN Cc1ccc(C)c(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2Cl)c3=O)c1 ZINC000002247488 554112460 /nfs/dbraw/zinc/11/24/60/554112460.db2.gz SBROKEDXRARSSM-UHFFFAOYSA-N 0 0 465.944 5.602 50 5 JKBARN O=C(Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002247896 554112710 /nfs/dbraw/zinc/11/27/10/554112710.db2.gz BHXFCJQJLIRMSM-UHFFFAOYSA-N 0 0 470.876 5.272 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c(=O)n1CC(C)C ZINC000002249793 554114098 /nfs/dbraw/zinc/11/40/98/554114098.db2.gz FJDGBZUYISNNQD-UHFFFAOYSA-N 0 0 462.351 5.011 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cc(Cl)cc(Cl)c2)c(=O)n1C[C@H]1CCCO1 ZINC000002249999 554114485 /nfs/dbraw/zinc/11/44/85/554114485.db2.gz WWYKCOUOJBIAMD-QGZVFWFLSA-N 0 0 480.355 5.078 50 5 JKBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3-c3cccc(C(F)(F)F)c3)c2=O)cc1 ZINC000002251101 554114938 /nfs/dbraw/zinc/11/49/38/554114938.db2.gz UATFHKKGANKVGF-UHFFFAOYSA-N 0 0 499.496 5.968 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3cccc(Cl)c3)c2ncn1Cc1ccc(Cl)cc1 ZINC000002251073 554115000 /nfs/dbraw/zinc/11/50/00/554115000.db2.gz UDPZINQDIIRXPP-UHFFFAOYSA-N 0 0 472.335 5.639 50 5 JKBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3CCC3=CCCCC3)c2=O)cc1 ZINC000002253348 554116657 /nfs/dbraw/zinc/11/66/57/554116657.db2.gz SPEMQXLQSCEHBV-UHFFFAOYSA-N 0 0 463.585 5.850 50 5 JKBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3-c3ccc(Cl)cc3)c2=O)cc1 ZINC000002253487 554116931 /nfs/dbraw/zinc/11/69/31/554116931.db2.gz LKZICPIAJQQAHR-UHFFFAOYSA-N 0 0 451.917 5.294 50 5 JKBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3-c3ccc(Cl)c(Cl)c3)c2=O)cc1 ZINC000002254364 554117718 /nfs/dbraw/zinc/11/77/18/554117718.db2.gz PADWJBGYJQPIBE-UHFFFAOYSA-N 0 0 486.362 5.947 50 5 JKBARN COc1ccccc1Cn1c2nc3ccccc3nc2c2c1nc(C)n(Cc1ccc(C)cc1)c2=O ZINC000002255336 554118309 /nfs/dbraw/zinc/11/83/09/554118309.db2.gz YZPUIHZFDJPAJV-UHFFFAOYSA-N 0 0 475.552 5.016 50 5 JKBARN CC1=CC(C)(C)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000002255672 554118627 /nfs/dbraw/zinc/11/86/27/554118627.db2.gz LEFXMRMBWVUEIA-UHFFFAOYSA-N 0 0 487.468 5.565 50 5 JKBARN O=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc(Br)cc1 ZINC000002259631 554120975 /nfs/dbraw/zinc/12/09/75/554120975.db2.gz PYDJCDWOINTVJU-UHFFFAOYSA-N 0 0 468.332 5.349 50 5 JKBARN CC1=CC(C)(C)N(C(=O)c2ccccc2[N+](=O)[O-])c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc21 ZINC000002268364 554125857 /nfs/dbraw/zinc/12/58/57/554125857.db2.gz HNLJILPEMXPQIN-UHFFFAOYSA-N 0 0 487.468 5.565 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C/c2cc(-c3ccc4ccccc4n3)nc3ccc4ccccc4c23)cc1 ZINC000002270134 554126478 /nfs/dbraw/zinc/12/64/78/554126478.db2.gz SNJZJDJQUBXFTL-FMIVXFBMSA-N 0 0 453.501 7.682 50 5 JKBARN O=C(Nc1ccc(Cl)cc1Cl)N[C@@H](CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000002272084 554127525 /nfs/dbraw/zinc/12/75/25/554127525.db2.gz FAYLIQXDEIYZNL-HNNXBMFYSA-N 0 0 499.565 6.035 50 5 JKBARN CCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@H]1C ZINC000002273648 554127863 /nfs/dbraw/zinc/12/78/63/554127863.db2.gz QJAONJBSDZDDAC-JIPXPUAJSA-N 0 0 485.584 6.688 50 5 JKBARN CCCCn1c(C)c(C(=O)OCC)c2cc(OC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3c21 ZINC000002278173 554130003 /nfs/dbraw/zinc/13/00/03/554130003.db2.gz ODEKLVKSYQNNLP-UHFFFAOYSA-N 0 0 474.513 6.207 50 5 JKBARN O=C(c1ccc(F)cc1)c1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccccc2)cc1 ZINC000002284138 554132398 /nfs/dbraw/zinc/13/23/98/554132398.db2.gz HDXAUYQDIBSFTG-UHFFFAOYSA-N 0 0 454.504 7.487 50 5 biogenic JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)cc2)c(=O)n1CCc1ccccc1 ZINC000002287949 554133694 /nfs/dbraw/zinc/13/36/94/554133694.db2.gz FNASGDWHRRQOEM-UHFFFAOYSA-N 0 0 465.944 5.488 50 5 JKBARN CCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000002300065 554138937 /nfs/dbraw/zinc/13/89/37/554138937.db2.gz CMHRRCARIHLIFJ-UHFFFAOYSA-N 0 0 452.345 5.699 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c(=O)n1C1CCCCC1 ZINC000002313252 554144430 /nfs/dbraw/zinc/14/44/30/554144430.db2.gz FHNQGOKSOYXGTH-UHFFFAOYSA-N 0 0 488.389 5.860 50 5 JKBARN CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002316686 554146154 /nfs/dbraw/zinc/14/61/54/554146154.db2.gz VHGSCDBLSJPRPV-SANMLTNESA-N 0 0 459.571 5.604 50 5 JKBARN CCOC(=O)c1c2cc(OCc3ccc([N+](=O)[O-])cc3)c(Br)cc2oc1C(C)(C)C ZINC000002319771 554146992 /nfs/dbraw/zinc/14/69/92/554146992.db2.gz NLOBSTZNQTVIQB-UHFFFAOYSA-N 0 0 476.323 6.157 50 5 JKBARN CCCCOc1ccc(-n2cc(OC(=O)CC)c3c4nc5ccccc5n4c(CC)nc32)cc1 ZINC000002331150 554151373 /nfs/dbraw/zinc/15/13/73/554151373.db2.gz MYOVNGUPIZPQEG-UHFFFAOYSA-N 0 0 456.546 5.883 50 5 JKBARN Cc1ccc(-n2c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nnc2-c2cccc(Cl)c2)cc1 ZINC000002330950 554151387 /nfs/dbraw/zinc/15/13/87/554151387.db2.gz AORFUQFXWSATEP-UHFFFAOYSA-N 0 0 464.934 5.779 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C(C)C)cc2)c1=O ZINC000002333140 554152355 /nfs/dbraw/zinc/15/23/55/554152355.db2.gz RXKPCMHWDZPTCE-UHFFFAOYSA-N 0 0 453.590 6.296 50 5 JKBARN CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)COc1ccccc1[N+](=O)[O-] ZINC000002343411 554157215 /nfs/dbraw/zinc/15/72/15/554157215.db2.gz MXBFPGIIWSLLKN-SANMLTNESA-N 0 0 464.949 6.149 50 5 JKBARN Cc1ccccc1-n1c2nc3ccccc3nc2c2c1ncn(Cc1ccc(Cl)cc1)c2=O ZINC000002346927 554159566 /nfs/dbraw/zinc/15/95/66/554159566.db2.gz JJKUXOPRYAFFFV-UHFFFAOYSA-N 0 0 451.917 5.294 50 5 JKBARN CCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1[N+](=O)[O-] ZINC000002373031 554171909 /nfs/dbraw/zinc/17/19/09/554171909.db2.gz MGGCAKSBMCMUBJ-UHFFFAOYSA-N 0 0 487.899 6.861 50 5 JKBARN Cc1cc(C)cc(-n2cnc3c(c4nc5ccccc5nc4n3-c3ccc(Cl)c(Cl)c3)c2=O)c1 ZINC000002376592 554173711 /nfs/dbraw/zinc/17/37/11/554173711.db2.gz PNESLCFFAVBHDC-UHFFFAOYSA-N 0 0 486.362 6.196 50 5 JKBARN COc1ccc2c3ccc(OC(=O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)c(C)c3oc(=O)c2c1 ZINC000002383208 554176496 /nfs/dbraw/zinc/17/64/96/554176496.db2.gz HTBKFQGLVNNPBS-HSZRJFAPSA-N 0 0 489.524 5.435 50 5 JKBARN CC(C)c1nc2sc3c(ncnc3SCc3ccc([N+](=O)[O-])cc3)c2c2c1CCCC2 ZINC000002385118 554177320 /nfs/dbraw/zinc/17/73/20/554177320.db2.gz IAULCOIMERISIX-UHFFFAOYSA-N 0 0 450.589 6.442 50 5 JKBARN CCOC(=O)c1ccc(-n2cc(OC(=O)C(C)C)c3c4nc5ccccc5n4c(C(C)C)nc32)cc1 ZINC000002404851 554187972 /nfs/dbraw/zinc/18/79/72/554187972.db2.gz AINYHYXWEODCAT-UHFFFAOYSA-N 0 0 484.556 5.688 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(F)c(Cl)c2)c1=O ZINC000002417612 554196223 /nfs/dbraw/zinc/19/62/23/554196223.db2.gz ULGRTTZLGUWKSV-UHFFFAOYSA-N 0 0 463.944 5.965 50 5 JKBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(C(F)(F)F)c2)c1=O ZINC000002420088 554197807 /nfs/dbraw/zinc/19/78/07/554197807.db2.gz DUYATWHMWZUGQI-GFCCVEGCSA-N 0 0 485.897 6.235 50 5 JKBARN CC[C@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)c2ccccc2n3CC)c1=O ZINC000002420860 554198222 /nfs/dbraw/zinc/19/82/22/554198222.db2.gz KZADZUCZMADFGA-SFHVURJKSA-N 0 0 486.579 6.382 50 5 JKBARN CCCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2ncn([C@H](C)CC)c3=O)cc1 ZINC000002423835 554199891 /nfs/dbraw/zinc/19/98/91/554199891.db2.gz VQBKWGBHFRVHMD-QGZVFWFLSA-N 0 0 469.545 5.212 50 5 JKBARN CCc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3cc(C)ccc3n2)cc1 ZINC000002577108 554237365 /nfs/dbraw/zinc/23/73/65/554237365.db2.gz IZENDODCINPMGW-UHFFFAOYSA-N 0 0 454.482 5.721 50 5 JKBARN Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)/C=C/c4cccc([N+](=O)[O-])c4)cc3)sc2c1 ZINC000002616432 554241431 /nfs/dbraw/zinc/24/14/31/554241431.db2.gz VDHXNUFLMMAEEL-WUXMJOGZSA-N 0 0 473.510 5.375 50 5 JKBARN C[C@H]1CCCC[C@H]1n1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1cccnc1 ZINC000002618153 554242564 /nfs/dbraw/zinc/24/25/64/554242564.db2.gz OFJUSEIUPROROF-MGPUTAFESA-N 0 0 467.551 5.158 50 5 JKBARN O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c2c(c1)COCO2 ZINC000002625634 554249682 /nfs/dbraw/zinc/24/96/82/554249682.db2.gz VLMTZBMYNYWETO-UHFFFAOYSA-N 0 0 480.933 5.655 50 5 JKBARN Cc1noc(C)c1COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000002640156 554259713 /nfs/dbraw/zinc/25/97/13/554259713.db2.gz DGCVWQNHJLXVJX-UHFFFAOYSA-N 0 0 452.410 5.727 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Nc3ccccc3Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 ZINC000002641133 554260381 /nfs/dbraw/zinc/26/03/81/554260381.db2.gz UWNZUKIHHDZWCO-AREMUKBSSA-N 0 0 459.509 6.706 50 5 JKBARN NC(=O)c1ccc(SCC(=O)Nc2nc(-c3ccc(C4CCCCC4)cc3)cs2)c([N+](=O)[O-])c1 ZINC000002654457 554270409 /nfs/dbraw/zinc/27/04/09/554270409.db2.gz VOSWCWYGCHVSJV-UHFFFAOYSA-N 0 0 496.614 5.596 50 5 JKBARN C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002662223 554275556 /nfs/dbraw/zinc/27/55/56/554275556.db2.gz PRCVBERYWRPZOG-HNNXBMFYSA-N 0 0 494.960 5.126 50 5 JKBARN CCOc1ccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccc(OCC)cc2)cc1 ZINC000002676931 554280583 /nfs/dbraw/zinc/28/05/83/554280583.db2.gz JVPOQHWVLBOATF-QPLCGJKRSA-N 0 0 461.543 6.144 50 5 JKBARN O=C(N[C@@H](Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000002682654 554282146 /nfs/dbraw/zinc/28/21/46/554282146.db2.gz SZCXXCSZMVMNFS-CQSZACIVSA-N 0 0 457.528 5.440 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nnc(-c3sc4ccccc4c3Cl)n2-c2ccccc2)cc1 ZINC000002690534 554286039 /nfs/dbraw/zinc/28/60/39/554286039.db2.gz MGEPRCVDDFSAFU-UHFFFAOYSA-N 0 0 478.986 7.003 50 5 JKBARN Cc1nn(-c2ccccc2)c(OC(=O)[C@H](C)Oc2ccccc2)c1Sc1ccccc1[N+](=O)[O-] ZINC000002713928 554299531 /nfs/dbraw/zinc/29/95/31/554299531.db2.gz ZWILBHLBTBKPRZ-SFHVURJKSA-N 0 0 475.526 5.613 50 5 JKBARN Cc1nn(-c2ccccc2)c(OC(=O)c2cccc([N+](=O)[O-])c2)c1Sc1ccccc1[N+](=O)[O-] ZINC000002718515 554303994 /nfs/dbraw/zinc/30/39/94/554303994.db2.gz CFCHHGLUTFEKDX-UHFFFAOYSA-N 0 0 476.470 5.368 50 5 JKBARN COc1cc(OC)cc(C(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2C(C)(C)C)c1 ZINC000002718604 554304046 /nfs/dbraw/zinc/30/40/46/554304046.db2.gz KSMPUCAXDKOGBB-UHFFFAOYSA-N 0 0 471.535 5.242 50 5 JKBARN COc1cccc(C(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2C(C)(C)C)c1OC ZINC000002718605 554304265 /nfs/dbraw/zinc/30/42/65/554304265.db2.gz DASDZCLFCMIMSW-UHFFFAOYSA-N 0 0 471.535 5.242 50 5 JKBARN COc1ccc(C(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2C(C)(C)C)cc1OC ZINC000002718606 554304267 /nfs/dbraw/zinc/30/42/67/554304267.db2.gz CVGJYKPOCBLULZ-UHFFFAOYSA-N 0 0 471.535 5.242 50 5 JKBARN O=c1c2c(nc(SCc3ccc(Cl)c(Cl)c3)n1-c1ccc([N+](=O)[O-])cc1)CCS2 ZINC000002720097 554305409 /nfs/dbraw/zinc/30/54/09/554305409.db2.gz YZVIAVMPXUJRTI-UHFFFAOYSA-N 0 0 466.371 5.388 50 5 JKBARN CCOc1ccc(-n2c(=O)c3[nH]c4ccccc4c3nc2SCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002720833 554306625 /nfs/dbraw/zinc/30/66/25/554306625.db2.gz BNNAZZSDDJWWGZ-UHFFFAOYSA-N 0 0 472.526 5.466 50 5 JKBARN CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2C(=O)OC)C1 ZINC000002729576 554313996 /nfs/dbraw/zinc/31/39/96/554313996.db2.gz QBNFUIRPHGCBFI-YHVDPYDOSA-N 0 0 456.564 5.636 50 5 JKBARN CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2C(=O)OC)C1 ZINC000002729578 554314091 /nfs/dbraw/zinc/31/40/91/554314091.db2.gz QBNFUIRPHGCBFI-ONOODXEBSA-N 0 0 456.564 5.636 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cc(-c2cccc(Br)c2)nc2ccccc21 ZINC000002738987 554320740 /nfs/dbraw/zinc/32/07/40/554320740.db2.gz SFMUWJSNCJPOIV-UHFFFAOYSA-N 0 0 482.721 6.478 50 5 JKBARN Cc1ccc(N2C(=O)c3n[nH]c(-c4ccc(Br)cc4)c3[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000002746160 554324079 /nfs/dbraw/zinc/32/40/79/554324079.db2.gz AJUSZRPQASCJCE-HSZRJFAPSA-N 0 0 489.329 5.806 50 5 JKBARN O=C(NCCc1ccccc1)c1ccc(Oc2cc(Oc3cccc(Cl)c3)cc([N+](=O)[O-])c2)cc1 ZINC000002756678 554328795 /nfs/dbraw/zinc/32/87/95/554328795.db2.gz MRUAHICYHZXCBJ-UHFFFAOYSA-N 0 0 488.927 6.805 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)sc2c1CC[C@H](C(C)(C)CC)C2 ZINC000002759864 554331034 /nfs/dbraw/zinc/33/10/34/554331034.db2.gz VQDCRXZRCLCUDL-HNNXBMFYSA-N 0 0 474.579 5.635 50 5 JKBARN Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000002761687 554331831 /nfs/dbraw/zinc/33/18/31/554331831.db2.gz HHSOCELCYIXWRN-UHFFFAOYSA-N 0 0 453.713 5.669 50 5 JKBARN O=C(OCc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc(Br)cc2)nc2ccccc21 ZINC000002762316 554332256 /nfs/dbraw/zinc/33/22/56/554332256.db2.gz GADDRRZPRABHHW-UHFFFAOYSA-N 0 0 463.287 5.930 50 5 JKBARN COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000002767339 554334509 /nfs/dbraw/zinc/33/45/09/554334509.db2.gz LFZAMPGNYXGHSI-BJMVGYQFSA-N 0 0 487.331 5.524 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc21 ZINC000002768001 554334757 /nfs/dbraw/zinc/33/47/57/554334757.db2.gz WZYRBMPKXQBMSK-UHFFFAOYSA-N 0 0 468.296 6.378 50 5 JKBARN O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1Sc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1 ZINC000002772911 554337730 /nfs/dbraw/zinc/33/77/30/554337730.db2.gz JOZGSCACKXBREC-UHFFFAOYSA-N 0 0 484.489 6.116 50 5 JKBARN Cc1ccc(C)c(-c2cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3n2)c1 ZINC000002774718 554338474 /nfs/dbraw/zinc/33/84/74/554338474.db2.gz PRYLFTCPUWYRJB-UHFFFAOYSA-N 0 0 474.900 6.120 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)cc1 ZINC000002811088 554360560 /nfs/dbraw/zinc/36/05/60/554360560.db2.gz FTEPRPLNFWZYID-UHFFFAOYSA-N 0 0 451.910 6.050 50 5 JKBARN Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2Br)cccc1-c1nc2ccccc2s1 ZINC000002811546 554360562 /nfs/dbraw/zinc/36/05/62/554360562.db2.gz LLZYATBSGFVFIM-UHFFFAOYSA-N 0 0 468.332 6.195 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1COc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl ZINC000002812032 554360831 /nfs/dbraw/zinc/36/08/31/554360831.db2.gz RMEAIUSXCGZFLN-UHFFFAOYSA-N 0 0 465.889 5.841 50 5 JKBARN O=C(Nc1ccccc1Br)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000002814008 554361836 /nfs/dbraw/zinc/36/18/36/554361836.db2.gz FWGLKMRMWMOHHL-UHFFFAOYSA-N 0 0 481.224 6.421 50 5 JKBARN Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3s2)c1 ZINC000002819346 554364233 /nfs/dbraw/zinc/36/42/33/554364233.db2.gz RISJFPDKCKDFAK-UHFFFAOYSA-N 0 0 478.555 5.496 50 5 JKBARN O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1)c1ccccc1[N+](=O)[O-] ZINC000002820034 554364477 /nfs/dbraw/zinc/36/44/77/554364477.db2.gz AIFDJEQSARUTMT-UHFFFAOYSA-N 0 0 496.479 5.598 50 5 JKBARN O=[N+]([O-])c1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)ccc1Cl ZINC000002823649 554365122 /nfs/dbraw/zinc/36/51/22/554365122.db2.gz KWPZGVBXLRUNPI-OAQYLSRUSA-N 0 0 495.923 6.035 50 5 JKBARN CCCCSc1nnc2c(n1)O[C@@H](c1cc([N+](=O)[O-])ccc1OCCC)Nc1ccccc1-2 ZINC000002823758 554365460 /nfs/dbraw/zinc/36/54/60/554365460.db2.gz BOVFYLJDDLXZQT-NRFANRHFSA-N 0 0 467.551 5.631 50 5 JKBARN Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)ccc3Cl)oc2c1 ZINC000002831934 554368488 /nfs/dbraw/zinc/36/84/88/554368488.db2.gz QFKSUMFUFKKLKM-UHFFFAOYSA-N 0 0 480.933 5.800 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2ccccc2)cc1 ZINC000002836172 554369794 /nfs/dbraw/zinc/36/97/94/554369794.db2.gz SAVPAELGZNAQBI-UHFFFAOYSA-N 0 0 467.348 5.897 50 5 JKBARN CCOc1ccc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)cc1 ZINC000002835710 554369799 /nfs/dbraw/zinc/36/97/99/554369799.db2.gz ULONLNIEPPKCFB-UHFFFAOYSA-N 0 0 489.557 5.031 50 5 JKBARN Cc1ccc(OCCSc2ccccc2-c2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000002844235 554374917 /nfs/dbraw/zinc/37/49/17/554374917.db2.gz PKPAROMDRBDUIA-UHFFFAOYSA-N 0 0 492.582 5.845 50 5 JKBARN COc1cc2ccccc2cc1C(=O)NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000002852284 554380241 /nfs/dbraw/zinc/38/02/41/554380241.db2.gz MFAPXPOUMHCXFF-UHFFFAOYSA-N 0 0 464.528 5.007 50 5 JKBARN Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000002852095 554380267 /nfs/dbraw/zinc/38/02/67/554380267.db2.gz JWFXKMPRQVUWFP-UHFFFAOYSA-N 0 0 480.933 5.800 50 5 JKBARN Cc1c(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cccc1[N+](=O)[O-] ZINC000002852178 554380342 /nfs/dbraw/zinc/38/03/42/554380342.db2.gz PCLXZRNDDQOWRG-UHFFFAOYSA-N 0 0 464.528 5.012 50 5 JKBARN O=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)Nc1cccc([N+](=O)[O-])c1 ZINC000002855055 554382510 /nfs/dbraw/zinc/38/25/10/554382510.db2.gz TZYDCWGVABNNQW-UHFFFAOYSA-N 0 0 468.670 5.039 50 5 JKBARN O=[N+]([O-])c1ccc(Cl)cc1-c1nc(-c2ccccc2)c(-c2ccc(Sc3ccccc3)cc2)[nH]1 ZINC000002855169 554382634 /nfs/dbraw/zinc/38/26/34/554382634.db2.gz BDLCSGOKGHGUTA-UHFFFAOYSA-N 0 0 483.980 8.124 50 5 JKBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccc(F)cc1 ZINC000002860412 554386636 /nfs/dbraw/zinc/38/66/36/554386636.db2.gz ZMKIZBPFJFFGCW-NRFANRHFSA-N 0 0 464.836 5.239 50 5 JKBARN O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N[C@H](c1ccccc1)c1ccccc1Br ZINC000002861292 554388024 /nfs/dbraw/zinc/38/80/24/554388024.db2.gz SJUZAHHEAOSAMG-OAQYLSRUSA-N 0 0 475.726 5.295 50 5 aggregator JKBARN O=[N+]([O-])c1cc(-c2nnc(-c3ccccc3)o2)ccc1-n1c(-c2ccccc2)nnc1-c1ccccc1 ZINC000002862342 554389232 /nfs/dbraw/zinc/38/92/32/554389232.db2.gz FHAFTAUZRQXLBZ-UHFFFAOYSA-N 0 0 486.491 6.227 50 5 JKBARN O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000002863638 554390286 /nfs/dbraw/zinc/39/02/86/554390286.db2.gz WWBLIQOZTLGAFH-UHFFFAOYSA-N 0 0 476.897 6.489 50 5 JKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1 ZINC000002863923 554390328 /nfs/dbraw/zinc/39/03/28/554390328.db2.gz QKADXLNUPBXFRS-VAWYXSNFSA-N 0 0 460.540 5.398 50 5 JKBARN C[C@@H]1CCc2c(sc3c2c2ncnn2c2nnc(SCc4ccc(Cl)cc4Cl)n32)C1 ZINC000002867323 554392553 /nfs/dbraw/zinc/39/25/53/554392553.db2.gz IFZJNYQFBMUFCG-SNVBAGLBSA-N 0 0 475.430 5.711 50 5 JKBARN O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cc(-c2cccs2)nc2ccccc21 ZINC000002867809 554393296 /nfs/dbraw/zinc/39/32/96/554393296.db2.gz OLWQRRLCLWYNDH-UHFFFAOYSA-N 0 0 458.524 6.247 50 5 JKBARN O=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O ZINC000002868736 554394115 /nfs/dbraw/zinc/39/41/15/554394115.db2.gz KYSTZNMNHULQCR-UHFFFAOYSA-N 0 0 499.504 5.388 50 5 JKBARN O=C(NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002871373 554395647 /nfs/dbraw/zinc/39/56/47/554395647.db2.gz AJBVGYIHLJFVJE-UHFFFAOYSA-N 0 0 455.495 5.553 50 5 JKBARN O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002871718 554395994 /nfs/dbraw/zinc/39/59/94/554395994.db2.gz XHIIOBWZVCYOKY-UHFFFAOYSA-N 0 0 450.501 5.105 50 5 JKBARN CCc1nn(-c2ccccc2)c2nc(-c3ccc([N+](=O)[O-])cc3)c3cc(OC)c(OC)cc3c12 ZINC000002873494 554396808 /nfs/dbraw/zinc/39/68/08/554396808.db2.gz YTEUDHFIIRJOTR-UHFFFAOYSA-N 0 0 454.486 5.729 50 5 JKBARN O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002879562 554400759 /nfs/dbraw/zinc/40/07/59/554400759.db2.gz QTXAWBGVIFSTJY-UHFFFAOYSA-N 0 0 484.946 5.759 50 5 JKBARN Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000002879630 554401129 /nfs/dbraw/zinc/40/11/29/554401129.db2.gz SMRNGDSIDIBNOF-UHFFFAOYSA-N 0 0 455.495 6.692 50 5 JKBARN Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000002879933 554401439 /nfs/dbraw/zinc/40/14/39/554401439.db2.gz UYAKUOMIJJIURI-UHFFFAOYSA-N 0 0 473.510 5.112 50 5 JKBARN O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000002880641 554402293 /nfs/dbraw/zinc/40/22/93/554402293.db2.gz URUNLXSJSVMKLB-UHFFFAOYSA-N 0 0 452.422 5.881 50 5 JKBARN CC(C)(c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1)c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1 ZINC000002895942 554409817 /nfs/dbraw/zinc/40/98/17/554409817.db2.gz NQFDLVFUJZKZQB-UHFFFAOYSA-N 0 0 470.481 7.414 50 5 JKBARN COc1ccc(-c2nc3cc(NC(=O)COc4ccccc4[N+](=O)[O-])ccc3o2)cc1Cl ZINC000002930445 554411388 /nfs/dbraw/zinc/41/13/88/554411388.db2.gz NCYNNUSOBLSYFQ-UHFFFAOYSA-N 0 0 453.838 5.083 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1[N+](=O)[O-] ZINC000002978696 554416298 /nfs/dbraw/zinc/41/62/98/554416298.db2.gz SGWGJVWAAIVNRV-UHFFFAOYSA-N 0 0 478.555 5.315 50 5 JKBARN O=C(Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002979084 554416635 /nfs/dbraw/zinc/41/66/35/554416635.db2.gz CKLHTBIULBYVNN-UHFFFAOYSA-N 0 0 462.676 6.616 50 5 JKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 ZINC000002982774 554418346 /nfs/dbraw/zinc/41/83/46/554418346.db2.gz UJUQPOTYJFXMNO-RUDMXATFSA-N 0 0 454.269 6.362 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1[N+](=O)[O-] ZINC000002984773 554419160 /nfs/dbraw/zinc/41/91/60/554419160.db2.gz AKNVIRPYOCBGEU-UHFFFAOYSA-N 0 0 498.948 5.026 50 5 JKBARN CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])c3)nc2c1 ZINC000002986554 554420415 /nfs/dbraw/zinc/42/04/15/554420415.db2.gz QBPJQOUPMFUKKA-UHFFFAOYSA-N 0 0 494.960 6.307 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1[N+](=O)[O-] ZINC000002991002 554420585 /nfs/dbraw/zinc/42/05/85/554420585.db2.gz XAOTXDFVGPLMCN-UHFFFAOYSA-N 0 0 492.582 5.705 50 5 JKBARN O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccccc1[N+](=O)[O-] ZINC000002991368 554421023 /nfs/dbraw/zinc/42/10/23/554421023.db2.gz UIUBBWWSRGJZKP-UHFFFAOYSA-N 0 0 487.324 5.837 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)Nc1cccc(Cl)c1)CC2 ZINC000003006355 554422652 /nfs/dbraw/zinc/42/26/52/554422652.db2.gz RKBKSNORYBQBTL-JOCHJYFZSA-N 0 0 497.935 5.476 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)Nc1ccc(Cl)cc1)CC2 ZINC000003006336 554422788 /nfs/dbraw/zinc/42/27/88/554422788.db2.gz JJNZRAMFTQMXGG-QFIPXVFZSA-N 0 0 497.935 5.476 50 5 JKBARN O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1)c1ccccc1[N+](=O)[O-] ZINC000003142694 554426726 /nfs/dbraw/zinc/42/67/26/554426726.db2.gz ALVXJCIEGOGYDN-UHFFFAOYSA-N 0 0 498.451 5.800 50 5 JKBARN O=[N+]([O-])c1ccc(-c2csc(NP3(=O)C=C(c4ccccc4)OC(c4ccccc4)=C3)n2)cc1 ZINC000003173789 554428289 /nfs/dbraw/zinc/42/82/89/554428289.db2.gz FGAXPFLNMYYJFY-UHFFFAOYSA-N 0 0 487.477 7.436 50 5 JKBARN O=C(Oc1c2ccccc2oc(=O)c1Sc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl ZINC000003194478 554429664 /nfs/dbraw/zinc/42/96/64/554429664.db2.gz GTSKFRPNPGKICR-UHFFFAOYSA-N 0 0 453.859 5.725 50 5 JKBARN Cc1ccc2sc(-c3ccc(NC(=O)/C=C/c4cc([N+](=O)[O-])ccc4OC(F)F)cc3)nc2c1 ZINC000003196962 554429693 /nfs/dbraw/zinc/42/96/93/554429693.db2.gz HAEVHQLUHQBWJU-VZUCSPMQSA-N 0 0 481.480 6.433 50 5 JKBARN CCOC(=O)c1sc(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)nc1-c1ccccc1 ZINC000003208616 554431106 /nfs/dbraw/zinc/43/11/06/554431106.db2.gz BSBLTRLVSWPEPZ-UHFFFAOYSA-N 0 0 470.506 5.499 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000003245274 554436287 /nfs/dbraw/zinc/43/62/87/554436287.db2.gz BXXJGBITZKKRAQ-INIZCTEOSA-N 0 0 471.469 5.003 50 5 JKBARN O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000003247778 554436918 /nfs/dbraw/zinc/43/69/18/554436918.db2.gz KMHZRDPFJLIXDX-UHFFFAOYSA-N 0 0 483.912 5.366 50 5 JKBARN O=C(Oc1cccc2cccnc21)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000003265938 554439173 /nfs/dbraw/zinc/43/91/73/554439173.db2.gz WNYMVVPNGJJUCU-UHFFFAOYSA-N 0 0 454.360 6.173 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nnc(-c3ccc(Br)cc3)n2CCc2ccccc2)cc1 ZINC000003271709 554440275 /nfs/dbraw/zinc/44/02/75/554440275.db2.gz NWENUPFMAJSBEY-UHFFFAOYSA-N 0 0 495.402 6.151 50 5 JKBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cc(-c2ccc(Cl)s2)nc2ccccc21 ZINC000003282003 554442067 /nfs/dbraw/zinc/44/20/67/554442067.db2.gz FSWVIYYUTRPZKF-UHFFFAOYSA-N 0 0 482.901 5.748 50 5 JKBARN O=[N+]([O-])c1ccccc1Oc1nc(CSc2ccc(Cl)cc2)nc2sc3c(c21)CCC3 ZINC000003284410 554442991 /nfs/dbraw/zinc/44/29/91/554442991.db2.gz HYRWBQRXIIKTRJ-UHFFFAOYSA-N 0 0 469.975 6.826 50 5 JKBARN COc1ccc(C(=O)O[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1[N+](=O)[O-] ZINC000003290481 554444458 /nfs/dbraw/zinc/44/44/58/554444458.db2.gz BUOCJSCXAQLNEI-HXUWFJFHSA-N 0 0 475.284 5.447 50 5 JKBARN O=C(OCc1c(Cl)cccc1Cl)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003317850 554450330 /nfs/dbraw/zinc/45/03/30/554450330.db2.gz JMYTTWZCQQASOW-UHFFFAOYSA-N 0 0 464.688 6.143 50 5 JKBARN CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1 ZINC000003320639 554451014 /nfs/dbraw/zinc/45/10/14/554451014.db2.gz QSZARKDMHAZXRR-UHFFFAOYSA-N 0 0 464.543 5.666 50 5 JKBARN CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000003323192 554451239 /nfs/dbraw/zinc/45/12/39/554451239.db2.gz WRVRNQFFNRINIL-UHFFFAOYSA-N 0 0 462.502 5.870 50 5 JKBARN Cc1ccc(Sc2ccc([C@H]3Nc4ccccc4C(=O)N3c3ccc(F)cc3)cc2[N+](=O)[O-])cc1 ZINC000003327694 554452170 /nfs/dbraw/zinc/45/21/70/554452170.db2.gz ISPQKCBCMXWZLH-SANMLTNESA-N 0 0 485.540 6.965 50 5 JKBARN O=c1c2ccccc2nc(Sc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1-c1cccc(Cl)c1 ZINC000003327633 554452253 /nfs/dbraw/zinc/45/22/53/554452253.db2.gz YBDVUFZOVUWVKJ-UHFFFAOYSA-N 0 0 477.851 6.117 50 5 JKBARN Cc1cccc(N(C(=O)COc2ccccc2C(C)C)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000003336736 554453731 /nfs/dbraw/zinc/45/37/31/554453731.db2.gz SXPYMHKFZMHNJY-UHFFFAOYSA-N 0 0 487.581 6.894 50 5 JKBARN Cc1c(C(=O)N(c2nc3ccccc3s2)c2ccc(Oc3ccccc3)cc2)cccc1[N+](=O)[O-] ZINC000003340475 554454238 /nfs/dbraw/zinc/45/42/38/554454238.db2.gz BWHFVKYSAKMZSE-UHFFFAOYSA-N 0 0 481.533 7.284 50 5 JKBARN O=C(Nc1ccc2ccccc2c1)c1ccc(Oc2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000003349401 554455833 /nfs/dbraw/zinc/45/58/33/554455833.db2.gz TVQVACDWDFICSH-UHFFFAOYSA-N 0 0 460.489 7.460 50 5 JKBARN O=C(c1ccccc1)c1ccc(Sc2ncnc3cc(-c4ccc(F)cc4)sc32)c([N+](=O)[O-])c1 ZINC000003349413 554455883 /nfs/dbraw/zinc/45/58/83/554455883.db2.gz CNFDJKXGVCHNFA-UHFFFAOYSA-N 0 0 487.537 6.788 50 5 JKBARN CCOc1ccc([C@H](C)NC(=O)c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1OCC ZINC000003433486 554463584 /nfs/dbraw/zinc/46/35/84/554463584.db2.gz ZBQUUVLPUOMMKP-INIZCTEOSA-N 0 0 484.549 6.174 50 5 JKBARN CN(C)c1ccc([C@@H](CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])c2c[nH]c3ccccc32)cc1 ZINC000003433210 554463799 /nfs/dbraw/zinc/46/37/99/554463799.db2.gz UOAGCKSHYBIKCS-HRNYAPDYSA-N 0 0 454.530 5.104 50 5 JKBARN COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3o2)cc1Cl ZINC000003770753 554470152 /nfs/dbraw/zinc/47/01/52/554470152.db2.gz TZPOTXRRYYNEJH-UHFFFAOYSA-N 0 0 482.905 5.192 50 5 JKBARN Cc1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ccccc2s1 ZINC000004122615 554474804 /nfs/dbraw/zinc/47/48/04/554474804.db2.gz UIWLHJMPWUSBTM-UHFFFAOYSA-N 0 0 458.543 6.032 50 5 JKBARN CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2c3cc(C)c(C)cc3n(Cc3ccccc3)c12 ZINC000004542226 554477890 /nfs/dbraw/zinc/47/78/90/554477890.db2.gz DKFYCFZZYXHPTR-UHFFFAOYSA-N 0 0 495.535 5.875 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)Oc1ccc(Br)cc1Br ZINC000004771273 554479462 /nfs/dbraw/zinc/47/94/62/554479462.db2.gz LZDBBMOAYNLDQQ-UHFFFAOYSA-N 0 0 450.470 5.384 50 5 JKBARN CN(C)c1ccc([C@@H](c2cccc(N(C)C)c2)c2ccc(Br)c([N+](=O)[O-])c2)cc1 ZINC000006287508 554526983 /nfs/dbraw/zinc/52/69/83/554526983.db2.gz TWHWFRXCRXHLJZ-QHCPKHFHSA-N 0 0 454.368 5.670 50 5 JKBARN O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(NC(c3ccccc3)c3ccccc3)c([N+](=O)[O-])c2)c1 ZINC000006446093 554540240 /nfs/dbraw/zinc/54/02/40/554540240.db2.gz MDIZQXOKLDMQQE-UHFFFAOYSA-N 0 0 489.509 5.537 50 5 JKBARN O=c1/c(=C/c2cc([N+](=O)[O-])ccc2OCc2ccc(Cl)cc2Cl)sc2nc3ccccc3n12 ZINC000006446977 554541254 /nfs/dbraw/zinc/54/12/54/554541254.db2.gz DAOFEKDLLOAJPL-FBHDLOMBSA-N 0 0 498.347 5.251 50 5 JKBARN O=C1c2cc(-c3[nH]c(-c4ccc(O)cc4)nc3-c3ccccc3)ccc2-c2ccc([N+](=O)[O-])cc21 ZINC000006460684 554542471 /nfs/dbraw/zinc/54/24/71/554542471.db2.gz YMMZWNVCCRYFAK-UHFFFAOYSA-N 0 0 459.461 6.236 50 5 JKBARN CCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)C[C@@H]1C ZINC000006471766 554543336 /nfs/dbraw/zinc/54/33/36/554543336.db2.gz NCHNEVSGMLXTGB-IDISGSTGSA-N 0 0 485.584 6.688 50 5 JKBARN CCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)C[C@H]1C ZINC000006471771 554543426 /nfs/dbraw/zinc/54/34/26/554543426.db2.gz NCHNEVSGMLXTGB-ZBLYBZFDSA-N 0 0 485.584 6.688 50 5 JKBARN COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccccc3)nc3c4ccccc4ccc23)c1 ZINC000006924495 554562038 /nfs/dbraw/zinc/56/20/38/554562038.db2.gz GSSATYCZRWMNQJ-UHFFFAOYSA-N 0 0 481.577 6.198 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN([P@@](=O)(OCC(F)(F)F)Oc3ccc(Cl)cc3)CC2)cc1 ZINC000008386561 554569641 /nfs/dbraw/zinc/56/96/41/554569641.db2.gz FBKZPYMAROPPKT-WJOKGBTCSA-N 0 0 479.779 5.136 50 5 JKBARN c1cc2c(Nc3ccccc3)nc3sc4nnc(-c5ccccc5)c(-c5ccccc5)c4c3n2c1 ZINC000008386940 554569844 /nfs/dbraw/zinc/56/98/44/554569844.db2.gz ROXNGEXHSJHTJF-UHFFFAOYSA-N 0 0 469.573 7.570 50 5 JKBARN O=c1n(Cc2ccc(Cl)cc2)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2n1Cc1ccc(Cl)cc1 ZINC000008387318 554570240 /nfs/dbraw/zinc/57/02/40/554570240.db2.gz GGRXDXKSQQNWFM-UHFFFAOYSA-N 0 0 473.272 5.023 50 5 JKBARN O=[N+]([O-])c1c(NN(c2ccccc2)c2ccccc2)[nH]cnc1=NN(c1ccccc1)c1ccccc1 ZINC000008397635 554572640 /nfs/dbraw/zinc/57/26/40/554572640.db2.gz SBMBEWUFESAVAR-UHFFFAOYSA-N 0 0 489.539 6.715 50 5 JKBARN Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)o1 ZINC000008414143 554578409 /nfs/dbraw/zinc/57/84/09/554578409.db2.gz MSSNTQSYUNPUPX-UQQQWYQISA-N 0 0 499.548 6.057 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])c(NC(=O)c2ccc(Cl)c(Cl)c2)c1)c1ccc(Cl)c(Cl)c1 ZINC000008425655 554580441 /nfs/dbraw/zinc/58/04/41/554580441.db2.gz UMJNMSJNVHDMHF-UHFFFAOYSA-N 0 0 499.137 6.713 50 5 JKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000008426603 554581605 /nfs/dbraw/zinc/58/16/05/554581605.db2.gz NGCQRGOEMLXJDY-GMAHTHKFSA-N 0 0 454.313 6.318 50 5 JKBARN COc1ccc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000008430894 554583897 /nfs/dbraw/zinc/58/38/97/554583897.db2.gz MOORDONXVHAXBZ-UHFFFAOYSA-N 0 0 459.458 5.088 50 5 JKBARN CCCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccccc3[N+](=O)[O-])o1)Nc1ccccc1-2 ZINC000008432176 554585303 /nfs/dbraw/zinc/58/53/03/554585303.db2.gz ORLXUVZXOFCQPS-HSZRJFAPSA-N 0 0 489.557 6.492 50 5 JKBARN Cc1ccc(C)c(-c2csc(N3N=C(c4cc(C)ccc4C)C[C@@H]3c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000008442599 554592090 /nfs/dbraw/zinc/59/20/90/554592090.db2.gz MEMYTZLMOZVOCO-HHHXNRCGSA-N 0 0 482.609 7.308 50 5 JKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008449349 554596179 /nfs/dbraw/zinc/59/61/79/554596179.db2.gz WKFVJEUYHNQGMM-WSCWJOSJSA-N 0 0 467.518 5.252 50 5 biogenic JKBARN CCCOc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)c3ccccc3n2)cc1 ZINC000008456117 554600297 /nfs/dbraw/zinc/60/02/97/554600297.db2.gz KCOLXIGNMHWQPT-UHFFFAOYSA-N 0 0 457.486 5.860 50 5 JKBARN O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000008590630 554602533 /nfs/dbraw/zinc/60/25/33/554602533.db2.gz DWIJPRWALNBUBP-UHFFFAOYSA-N 0 0 478.892 5.145 50 5 JKBARN COc1ccc(CNc2cc3oc4cc(C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)cc1 ZINC000008741103 554643558 /nfs/dbraw/zinc/64/35/58/554643558.db2.gz ALILUMRKNZSWHC-UHFFFAOYSA-N 0 0 462.505 5.870 50 5 JKBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cc(-c2ccc(-c3ccccc3Cl)o2)nc2ccccc21 ZINC000008741965 554644532 /nfs/dbraw/zinc/64/45/32/554644532.db2.gz SQWWCUVVPKNLSN-UHFFFAOYSA-N 0 0 469.884 6.976 50 5 JKBARN COc1ccc(-c2c(C(F)(F)F)noc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)cc1 ZINC000008742974 554645599 /nfs/dbraw/zinc/64/55/99/554645599.db2.gz IOFWLZWAUGETAH-UHFFFAOYSA-N 0 0 486.402 6.229 50 5 JKBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@@H]2CCCO2)c3=O)cc1 ZINC000008744520 554647783 /nfs/dbraw/zinc/64/77/83/554647783.db2.gz KZRGVGTXOSBQJD-NRFANRHFSA-N 0 0 467.573 5.114 50 5 JKBARN O=C1NC(=S)SC1=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1 ZINC000008766488 554666921 /nfs/dbraw/zinc/66/69/21/554666921.db2.gz MPBWUDPFPIHRNH-NSIKDUERSA-N 0 0 460.842 6.388 50 5 JKBARN O=C(Nc1cccc2ccccc21)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c1CCC2 ZINC000008781332 554678476 /nfs/dbraw/zinc/67/84/76/554678476.db2.gz GDVUCHMZDCCUCH-UHFFFAOYSA-N 0 0 491.956 6.456 50 5 JKBARN O=C(C[C@]1(O)c2ccccc2N(Cc2ccc([N+](=O)[O-])cc2)C1=O)c1ccc(C2CCCCC2)cc1 ZINC000008783321 554680256 /nfs/dbraw/zinc/68/02/56/554680256.db2.gz NZYZIHXOSAEVDR-LJAQVGFWSA-N 0 0 484.552 5.650 50 5 JKBARN Cc1cccc(N2CCN(C(=O)c3cc4c5ccccc5n5c4c(n3)c3ccccc3c5=O)CC2)c1C ZINC000008792183 554685413 /nfs/dbraw/zinc/68/54/13/554685413.db2.gz CCHYMVQTNYJHPB-UHFFFAOYSA-N 0 0 486.575 5.171 50 5 biogenic JKBARN Cc1oc2cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)ccc2c(=O)c1-c1ccc([N+](=O)[O-])cc1 ZINC000008809473 554688529 /nfs/dbraw/zinc/68/85/29/554688529.db2.gz GQZKGYOUCNWEFN-JOCHJYFZSA-N 0 0 496.516 5.131 50 5 aggregator JKBARN O=[N+]([O-])c1ccccc1-c1ccc([C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)o1 ZINC000008809617 554688681 /nfs/dbraw/zinc/68/86/81/554688681.db2.gz GGQIUFRXWFYJPR-GDLZYMKVSA-N 0 0 474.516 7.288 50 5 JKBARN Cc1c(Cl)cccc1-c1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)o1 ZINC000008814635 554696780 /nfs/dbraw/zinc/69/67/80/554696780.db2.gz MJETUONXZNTCSR-UHFFFAOYSA-N 0 0 493.869 5.798 50 5 JKBARN CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCc5ccccc5C4)c3)CC2)cc1 ZINC000008818270 554701989 /nfs/dbraw/zinc/70/19/89/554701989.db2.gz ZBAWBHMXEZZAGU-UHFFFAOYSA-N 0 0 498.627 5.417 50 5 JKBARN CCn1c(=O)c2c(-c3ccccc3)csc2nc1SCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000008824643 554711676 /nfs/dbraw/zinc/71/16/76/554711676.db2.gz RPXFKFRSMJVXCG-UHFFFAOYSA-N 0 0 491.554 5.395 50 5 JKBARN O=[N+]([O-])c1cccc(C2=NN(c3nc(-c4ccc(F)cc4)cs3)[C@@H](c3ccc(F)cc3)C2)c1 ZINC000008826582 554716293 /nfs/dbraw/zinc/71/62/93/554716293.db2.gz SZERLKBGFVXMRY-HSZRJFAPSA-N 0 0 462.481 6.352 50 5 JKBARN Cc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000008827413 554717241 /nfs/dbraw/zinc/71/72/41/554717241.db2.gz QRIVLAPSVABSSS-SFHVURJKSA-N 0 0 467.890 5.178 50 5 JKBARN Cc1ccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1[N+](=O)[O-] ZINC000008833867 554731506 /nfs/dbraw/zinc/73/15/06/554731506.db2.gz CQEGCCORNZWHEU-UHFFFAOYSA-N 0 0 451.529 5.495 50 5 JKBARN Cn1c2ccc(Cl)cc2c(=O)c2c(=O)n(C3CCCCCC3)c(-c3ccccc3Cl)nc21 ZINC000008836312 554736265 /nfs/dbraw/zinc/73/62/65/554736265.db2.gz CPPDCCPRMGARSA-UHFFFAOYSA-N 0 0 468.384 6.118 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(CCC3=CCCCC3)c2ncn1Cc1ccc(Cl)cc1 ZINC000008836721 554736836 /nfs/dbraw/zinc/73/68/36/554736836.db2.gz YVDZEOISNDLKIC-UHFFFAOYSA-N 0 0 469.976 5.887 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(OC)c2)c1=O ZINC000008836821 554737087 /nfs/dbraw/zinc/73/70/87/554737087.db2.gz ZGVNPGKRJMOJGQ-UHFFFAOYSA-N 0 0 471.561 5.190 50 5 JKBARN CC[C@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(C(F)(F)F)c2)c1=O ZINC000008836807 554737090 /nfs/dbraw/zinc/73/70/90/554737090.db2.gz WSFZGFBXDNZLCK-LBPRGKRZSA-N 0 0 471.870 5.927 50 5 JKBARN CCOc1cc(-c2cc(-c3ccccc3)c3c(ccc4ccccc43)n2)cc(Br)c1O ZINC000008846669 554745489 /nfs/dbraw/zinc/74/54/89/554745489.db2.gz XZXWVVUMOIDNQT-UHFFFAOYSA-N 0 0 470.366 7.589 50 5 JKBARN Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000008846810 554745703 /nfs/dbraw/zinc/74/57/03/554745703.db2.gz XGSJQQLNXMXTDK-UHFFFAOYSA-N 0 0 469.463 6.637 50 5 JKBARN CSc1c2ccccc2n(Cc2ccccc2)c1CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000008855050 554750602 /nfs/dbraw/zinc/75/06/02/554750602.db2.gz SPIQIZBUUITZCF-UHFFFAOYSA-N 0 0 465.962 6.154 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCC(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 ZINC000008855415 554750956 /nfs/dbraw/zinc/75/09/56/554750956.db2.gz ZQFFFICQSHPZDZ-UHFFFAOYSA-N 0 0 495.845 5.949 50 5 JKBARN Cn1c(COC(=O)Nc2ccc([N+](=O)[O-])cc2)cnc1SCc1c(Cl)cccc1Cl ZINC000008857012 554753189 /nfs/dbraw/zinc/75/31/89/554753189.db2.gz AAXHSBXXXNDYAE-UHFFFAOYSA-N 0 0 467.334 5.676 50 5 JKBARN COc1ccccc1-c1nnc(SCC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1CCc1ccccc1 ZINC000008861750 554759148 /nfs/dbraw/zinc/75/91/48/554759148.db2.gz XOYQTALXSZIGFX-UHFFFAOYSA-N 0 0 488.569 5.388 50 5 JKBARN CCc1ccc(C2=NN(c3ccccc3)[C@@]3(CC2)SC(C(C)=O)=NN3c2cccc([N+](=O)[O-])c2)cc1 ZINC000008867397 554761174 /nfs/dbraw/zinc/76/11/74/554761174.db2.gz VMSLSADPKGXYHE-HHHXNRCGSA-N 0 0 499.596 5.971 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c(=O)n1Cc1ccc(Cl)cc1 ZINC000008871115 554766129 /nfs/dbraw/zinc/76/61/29/554766129.db2.gz DUTOPPMVQCBSBM-UHFFFAOYSA-N 0 0 486.362 5.947 50 5 JKBARN CCC(=O)Oc1cn(-c2ccc(Cl)c(Cl)c2)c2nc(CC)n3c4ccccc4nc3c12 ZINC000008871228 554766401 /nfs/dbraw/zinc/76/64/01/554766401.db2.gz OTULOZHCWFUABU-UHFFFAOYSA-N 0 0 453.329 6.011 50 5 JKBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1 ZINC000008874775 554770609 /nfs/dbraw/zinc/77/06/09/554770609.db2.gz LGAUGJGMTQGVFN-UXBLZVDNSA-N 0 0 494.985 6.051 50 5 JKBARN C[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c2)N3)C1 ZINC000008874888 554770690 /nfs/dbraw/zinc/77/06/90/554770690.db2.gz GIERNEQTXVUWNK-GTJPDFRWSA-N 0 0 480.502 5.336 50 5 JKBARN COc1cc(NC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])c(OC)c2)cc(OC)c1 ZINC000008883145 554777975 /nfs/dbraw/zinc/77/79/75/554777975.db2.gz LIIUZBDOHIKPIC-UHFFFAOYSA-N 0 0 458.854 5.319 50 5 JKBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@@H]1C ZINC000008885831 554779163 /nfs/dbraw/zinc/77/91/63/554779163.db2.gz USXQLNOIQKVAAQ-YWZLYKJASA-N 0 0 466.567 5.039 50 5 JKBARN O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000008892441 554780565 /nfs/dbraw/zinc/78/05/65/554780565.db2.gz ZMBRZULSQGUVKF-UHFFFAOYSA-N 0 0 470.451 5.193 50 5 JKBARN O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1)c1ccc(F)c([N+](=O)[O-])c1 ZINC000008892442 554780697 /nfs/dbraw/zinc/78/06/97/554780697.db2.gz IUVCOGYOXAMTGT-UHFFFAOYSA-N 0 0 488.441 5.332 50 5 JKBARN O=C1S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)N1c1ccccc1 ZINC000008914292 554807412 /nfs/dbraw/zinc/80/74/12/554807412.db2.gz LCEHPXUWQGVJKN-WQRHYEAKSA-N 0 0 471.288 5.858 50 5 JKBARN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1 ZINC000008919637 554816539 /nfs/dbraw/zinc/81/65/39/554816539.db2.gz MXNCFJFGMMLGBA-JLCFBVMHSA-N 0 0 465.575 6.886 50 5 JKBARN COc1ccc(-c2cn3c4ccc5ccccc5c4nc3n2-c2ccc(Br)cc2)cc1 ZINC000008926362 554822761 /nfs/dbraw/zinc/82/27/61/554822761.db2.gz AOYVAGZQVMBYNP-UHFFFAOYSA-N 0 0 468.354 6.870 50 5 JKBARN COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([N+](=O)[O-])cc4Cl)cc3N2)cc1 ZINC000008926499 554823221 /nfs/dbraw/zinc/82/32/21/554823221.db2.gz QSIGKWVZYKSRDF-SJLPKXTDSA-N 0 0 495.845 5.366 50 5 JKBARN CCC(C)(C)[C@H]1CCc2oc3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3c2C1 ZINC000008974215 554845839 /nfs/dbraw/zinc/84/58/39/554845839.db2.gz OUFKNHCIQLVDCO-INIZCTEOSA-N 0 0 456.564 5.991 50 5 JKBARN O=C(Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000008989962 554851565 /nfs/dbraw/zinc/85/15/65/554851565.db2.gz YULLWLMIPRONRH-UHFFFAOYSA-N 0 0 488.297 6.571 50 5 JKBARN CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000009007579 554860703 /nfs/dbraw/zinc/86/07/03/554860703.db2.gz RGMNHAFWFHDJKK-LADGPHEKSA-N 0 0 494.345 5.998 50 5 JKBARN Cc1nn2c(nc(C(C)(C)C)cc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c1-c1ccccc1 ZINC000009012050 554864442 /nfs/dbraw/zinc/86/44/42/554864442.db2.gz YFVHKLAWOSXBEB-UHFFFAOYSA-N 0 0 475.574 5.641 50 5 JKBARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)o1 ZINC000009056526 554875031 /nfs/dbraw/zinc/87/50/31/554875031.db2.gz GSUMSJYRBTVNFZ-UHFFFAOYSA-N 0 0 475.888 6.321 50 5 JKBARN CCCCCCSc1nnc2c3sc4nc(CC(C)C)c5c(c4c3ncn12)CCCC5 ZINC000009065291 554885243 /nfs/dbraw/zinc/88/52/43/554885243.db2.gz YJUKRLCFTIKRLK-UHFFFAOYSA-N 0 0 453.681 6.637 50 5 JKBARN O=C(COC(=O)c1cc2ccccc2oc1=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000009065326 554885261 /nfs/dbraw/zinc/88/52/61/554885261.db2.gz NFJMJCYWTAPXDD-UHFFFAOYSA-N 0 0 479.828 5.187 50 5 JKBARN O=C1Nc2ccc([N+](=O)[O-])cc2C1=C(c1nc2ccccc2s1)c1nc2ccccc2s1 ZINC000009090626 554891465 /nfs/dbraw/zinc/89/14/65/554891465.db2.gz SLIANAJYTGZKCB-UHFFFAOYSA-N 0 0 456.508 5.725 50 5 JKBARN O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1ccccc1-c1nc2ccccc2[nH]1 ZINC000009090686 554891725 /nfs/dbraw/zinc/89/17/25/554891725.db2.gz HRWYNXHPWAFWAD-FMIVXFBMSA-N 0 0 450.401 5.391 50 5 JKBARN O=C(Cc1ccc([N+](=O)[O-])cc1)N(Cc1nc(-c2ccc(Cl)cc2)no1)C1CCCCC1 ZINC000009095312 554893040 /nfs/dbraw/zinc/89/30/40/554893040.db2.gz KPAMMJKUTKJHOC-UHFFFAOYSA-N 0 0 454.914 5.202 50 5 JKBARN Cc1ccc(Nc2nc(Nc3cccc([N+](=O)[O-])c3)nc(Sc3nc4ccccc4s3)n2)cc1 ZINC000009113806 554900939 /nfs/dbraw/zinc/90/09/39/554900939.db2.gz ISEOQOCCRXCLNC-UHFFFAOYSA-N 0 0 487.570 6.336 50 5 JKBARN COc1ccc(CCn2cc(OC(=O)C(C)C)c3c4nc5ccccc5n4c(C(C)C)nc32)cc1 ZINC000009124154 554915021 /nfs/dbraw/zinc/91/50/21/554915021.db2.gz JBBPXSAMLWCAMM-UHFFFAOYSA-N 0 0 470.573 5.773 50 5 JKBARN CCCC(=O)Oc1cn(Cc2ccc(OC)cc2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009124282 554915280 /nfs/dbraw/zinc/91/52/80/554915280.db2.gz RKCJSFCJDDSDEK-UHFFFAOYSA-N 0 0 456.546 5.552 50 5 JKBARN CC(C)CC(=O)Oc1cn(-c2ccc(F)cc2)c2nc(CC(C)C)n3c4ccccc4nc3c12 ZINC000009124429 554915540 /nfs/dbraw/zinc/91/55/40/554915540.db2.gz OPALJVABWRFBME-UHFFFAOYSA-N 0 0 458.537 6.116 50 5 JKBARN CCCCCC(=O)Oc1cn(-c2cccc(OC)c2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009124579 554915872 /nfs/dbraw/zinc/91/58/72/554915872.db2.gz UGBRXTADRCGCQE-UHFFFAOYSA-N 0 0 498.627 7.053 50 5 JKBARN CCCCCC(=O)Oc1cn(CCCOC)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009124454 554915886 /nfs/dbraw/zinc/91/58/86/554915886.db2.gz LIEMQXPBHSQOIR-UHFFFAOYSA-N 0 0 464.610 6.092 50 5 JKBARN CCCC(=O)Oc1cn(Cc2ccc3c(c2)OCO3)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009124563 554915922 /nfs/dbraw/zinc/91/59/22/554915922.db2.gz PZCCKKUONJMMLY-UHFFFAOYSA-N 0 0 470.529 5.272 50 5 JKBARN CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1c(C)cccc1c2=O ZINC000009128606 554925717 /nfs/dbraw/zinc/92/57/17/554925717.db2.gz YXTBRVTUKACQMG-OAQYLSRUSA-N 0 0 489.524 5.351 50 5 JKBARN Cc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3[N+](=O)[O-])nnc2-c2ccccc2)cc1C ZINC000009130534 554930233 /nfs/dbraw/zinc/93/02/33/554930233.db2.gz ZNWAMFZKOXIHTB-UHFFFAOYSA-N 0 0 473.558 5.499 50 5 JKBARN O=[N+]([O-])c1ccc(Cl)c([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1 ZINC000009158075 554947613 /nfs/dbraw/zinc/94/76/13/554947613.db2.gz CFHCJBNUSCKKNS-AUSIDOKSSA-N 0 0 484.295 5.873 50 5 JKBARN COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009159004 554948587 /nfs/dbraw/zinc/94/85/87/554948587.db2.gz JWYXYUPHCJWPMN-RUZDIDTESA-N 0 0 484.508 5.115 50 5 JKBARN O=C1OC(c2cc([N+](=O)[O-])ccc2Cl)=N/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000009186446 554958851 /nfs/dbraw/zinc/95/88/51/554958851.db2.gz JUEHHHMJQHKUIF-MFOYZWKCSA-N 0 0 463.660 6.160 50 5 JKBARN COc1cccc([C@@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)c1OC ZINC000009187429 554959900 /nfs/dbraw/zinc/95/99/00/554959900.db2.gz IJAVZDHUIOVMMN-JOCHJYFZSA-N 0 0 468.465 5.010 50 5 JKBARN Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4sc5c(cccc5[N+](=O)[O-])c4Cl)c3)nc2c1 ZINC000009190344 554962232 /nfs/dbraw/zinc/96/22/32/554962232.db2.gz NLWQEWKUJIKBGT-UHFFFAOYSA-N 0 0 477.929 7.140 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 ZINC000009210592 554980212 /nfs/dbraw/zinc/98/02/12/554980212.db2.gz GTIWCDBYJAWIOT-CVDCTZTESA-N 0 0 494.301 5.328 50 5 JKBARN CC(C)Oc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)c4ccccc4)c3)CC2)cc1 ZINC000009211573 554981575 /nfs/dbraw/zinc/98/15/75/554981575.db2.gz BPQXFBLOFCXDNA-OAQYLSRUSA-N 0 0 488.588 5.518 50 5 JKBARN O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000009232890 555005249 /nfs/dbraw/zinc/00/52/49/555005249.db2.gz PLQTXXITWGSTHA-VXLYETTFSA-N 0 0 475.309 6.398 50 5 JKBARN COc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCc1ccccc1 ZINC000009233108 555005714 /nfs/dbraw/zinc/00/57/14/555005714.db2.gz LBTFJFZMEXFJKT-OEAKJJBVSA-N 0 0 476.510 5.419 50 5 JKBARN O=C(CN1C(=O)S/C(=C/c2c3ccccc3cc3ccccc32)C1=O)Nc1cccc(Cl)c1 ZINC000009233807 555006836 /nfs/dbraw/zinc/00/68/36/555006836.db2.gz ILDMPACULLNNSY-OEAKJJBVSA-N 0 0 472.953 6.321 50 5 JKBARN CCCCC(=O)Oc1cn(CCc2ccc(F)cc2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009242727 555017418 /nfs/dbraw/zinc/01/74/18/555017418.db2.gz OWAYLZQEMGAMRO-UHFFFAOYSA-N 0 0 486.591 6.657 50 5 JKBARN CC(C)C(=O)Oc1cn(CCc2ccc(F)cc2)c2nc(C(C)C)n3c4ccccc4nc3c12 ZINC000009242874 555017729 /nfs/dbraw/zinc/01/77/29/555017729.db2.gz KEDIVRWSBHQQLV-UHFFFAOYSA-N 0 0 458.537 5.904 50 5 JKBARN CCCC(=O)Oc1cn(-c2ccc(C(C)C)cc2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009242824 555017761 /nfs/dbraw/zinc/01/77/61/555017761.db2.gz JEKTUQWUINJFJC-UHFFFAOYSA-N 0 0 454.574 6.608 50 5 JKBARN CCCCCC(=O)Oc1cn(CCCOCC)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009243554 555018398 /nfs/dbraw/zinc/01/83/98/555018398.db2.gz WMUAXAZNYLKMFG-UHFFFAOYSA-N 0 0 478.637 6.482 50 5 JKBARN CCCCC(=O)Oc1cn(CCCOCC)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009243402 555018455 /nfs/dbraw/zinc/01/84/55/555018455.db2.gz RCZMROKWQWYNTL-UHFFFAOYSA-N 0 0 450.583 5.702 50 5 JKBARN CCCC(=O)Oc1cn([C@H](C)CCc2ccccc2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009243669 555018759 /nfs/dbraw/zinc/01/87/59/555018759.db2.gz KALVWYLXAMXSTG-HXUWFJFHSA-N 0 0 468.601 6.689 50 5 JKBARN CCCCOCCCn1cc(OC(=O)CC(C)C)c2c3nc4ccccc4n3c(CC(C)C)nc21 ZINC000009243813 555019263 /nfs/dbraw/zinc/01/92/63/555019263.db2.gz JVVXUIPVEPXTRC-UHFFFAOYSA-N 0 0 478.637 6.194 50 5 JKBARN CCCCCC(=O)Oc1cn(Cc2ccccc2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009243784 555019283 /nfs/dbraw/zinc/01/92/83/555019283.db2.gz ULLCTYFMCNNFSK-UHFFFAOYSA-N 0 0 482.628 7.104 50 5 JKBARN COc1ccccc1-c1c(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)n[nH]c1C(F)(F)F ZINC000009244363 555019301 /nfs/dbraw/zinc/01/93/01/555019301.db2.gz KENXFPXRPQAKKT-UHFFFAOYSA-N 0 0 485.418 5.964 50 5 JKBARN COc1ccc([C@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@@H]2[N+](=O)[O-])cc1 ZINC000009272148 555044675 /nfs/dbraw/zinc/04/46/75/555044675.db2.gz VNLGKTVCIIXHRS-ZKGSSEMHSA-N 0 0 460.917 5.245 50 5 JKBARN O=[N+]([O-])c1ccc(COc2ccc(-c3n[nH]c(C(F)(F)F)c3-c3ccc(Cl)cc3)c(O)c2)cc1 ZINC000009281175 555050274 /nfs/dbraw/zinc/05/02/74/555050274.db2.gz KDUZDEFXCRMKQP-UHFFFAOYSA-N 0 0 489.837 6.609 50 5 JKBARN COc1ccc(Br)cc1-c1nc(COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cs1 ZINC000009283575 555055146 /nfs/dbraw/zinc/05/51/46/555055146.db2.gz NXIYWIAOLHCILH-UHFFFAOYSA-N 0 0 483.727 5.500 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@@H](c2ccccc2Cl)C[C@@H]1c1ccccc1 ZINC000009289044 555063135 /nfs/dbraw/zinc/06/31/35/555063135.db2.gz FZYWEMXLWQDXTE-FGZHOGPDSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009290892 555065298 /nfs/dbraw/zinc/06/52/98/555065298.db2.gz MIDGDZVMZDIHHH-UHFFFAOYSA-N 0 0 462.893 5.909 50 5 JKBARN Cc1nn2c(nc(C)cc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c1-c1ccc(Cl)cc1 ZINC000009292036 555066743 /nfs/dbraw/zinc/06/67/43/555066743.db2.gz LEUAEDFETYNXRR-UHFFFAOYSA-N 0 0 467.938 5.306 50 5 JKBARN C[C@H]1CCc2sc3c(c2C1)c1ncnn1c1nnc(SCc2ccc(Cl)cc2Cl)n31 ZINC000009292030 555066839 /nfs/dbraw/zinc/06/68/39/555066839.db2.gz BUKYAETXWDAVIQ-JTQLQIEISA-N 0 0 475.430 5.711 50 5 JKBARN CCCCC(=O)Oc1cn(Cc2ccc(C)cc2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009293068 555068063 /nfs/dbraw/zinc/06/80/63/555068063.db2.gz ULFWFCYGLFHSRI-UHFFFAOYSA-N 0 0 468.601 6.632 50 5 JKBARN CCCCC(=O)Oc1cn(-c2ccc(C)c(C)c2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009293078 555068080 /nfs/dbraw/zinc/06/80/80/555068080.db2.gz BBGOZEJJOKBRAT-UHFFFAOYSA-N 0 0 468.601 6.881 50 5 JKBARN CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000009296047 555072349 /nfs/dbraw/zinc/07/23/49/555072349.db2.gz ZXASUGZJCDAPJI-STZFKDTASA-N 0 0 479.945 5.432 50 5 JKBARN COCCn1cc(OC(=O)c2ccc(C)cc2)c2c3nc4ccccc4n3c(-c3ccc(C)cc3)nc21 ZINC000009308494 555082452 /nfs/dbraw/zinc/08/24/52/555082452.db2.gz IQNFYLSCIJYJBU-UHFFFAOYSA-N 0 0 490.563 5.987 50 5 JKBARN COc1ccc(CNc2cc3oc4cccc(C)c4[nH]c3c3c(=O)c4ccccc4c(=O)c23)cc1 ZINC000009311281 555087571 /nfs/dbraw/zinc/08/75/71/555087571.db2.gz VKNXUXIBBJJXAP-UHFFFAOYSA-N 0 0 462.505 5.870 50 5 JKBARN O=C1N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000009322145 555095909 /nfs/dbraw/zinc/09/59/09/555095909.db2.gz PKSMEEWTSHTTHS-ZDLGFXPLSA-N 0 0 458.257 5.255 50 5 JKBARN O=C(Nc1nc2n(n1)[C@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1cccc([N+](=O)[O-])c1 ZINC000009330016 555100615 /nfs/dbraw/zinc/10/06/15/555100615.db2.gz NGNKRSMKQYTCNH-NRFANRHFSA-N 0 0 490.882 5.287 50 5 JKBARN Cc1cc(N2C(=O)c3oc4c(Cl)cc(Cl)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000009348479 555114735 /nfs/dbraw/zinc/11/47/35/555114735.db2.gz PDGUDROXNHFYDA-KRWDZBQOSA-N 0 0 472.240 5.054 50 5 JKBARN O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000009367858 555130499 /nfs/dbraw/zinc/13/04/99/555130499.db2.gz GOSURSSXWVAGGU-UHFFFAOYSA-N 0 0 456.357 6.554 50 5 JKBARN CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009373328 555135120 /nfs/dbraw/zinc/13/51/20/555135120.db2.gz GNWVESMLIYXTKH-UHFFFAOYSA-N 0 0 487.557 5.216 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2CC(c3ccco3)=NN2c2nc3ccc(Cl)cc3c(-c3ccccc3)n2)c1 ZINC000009374538 555135902 /nfs/dbraw/zinc/13/59/02/555135902.db2.gz FFFLOVVIXQLYBY-XMMPIXPASA-N 0 0 495.926 6.807 50 5 JKBARN Cc1cc2nnc(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)n2c2ccccc12 ZINC000009376374 555137306 /nfs/dbraw/zinc/13/73/06/555137306.db2.gz GHUFRIVIUBEMLI-GFCCVEGCSA-N 0 0 475.452 5.237 50 5 JKBARN COC(=O)C[C@@H](NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1)c1ccccc1 ZINC000009389980 555150639 /nfs/dbraw/zinc/15/06/39/555150639.db2.gz ZHDRAJVJAVDJMO-GOSISDBHSA-N 0 0 484.892 5.083 50 5 JKBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)c1ccc(C(=O)c2ccccc2)cc1 ZINC000009404501 555162825 /nfs/dbraw/zinc/16/28/25/555162825.db2.gz ZOFWYIGAFUBUHN-UHFFFAOYSA-N 0 0 470.510 5.011 50 5 JKBARN CCc1cc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000009410234 555176118 /nfs/dbraw/zinc/17/61/18/555176118.db2.gz QVUSLMBDNQBMHB-UHFFFAOYSA-N 0 0 487.512 5.579 50 5 JKBARN COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009413665 555180335 /nfs/dbraw/zinc/18/03/35/555180335.db2.gz WOONZDZARJPJHC-UHFFFAOYSA-N 0 0 465.849 5.508 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1NC(=O)c1cc(Cl)ccc1Cl ZINC000009414232 555181423 /nfs/dbraw/zinc/18/14/23/555181423.db2.gz NJVSTPGDYVNKQZ-UHFFFAOYSA-N 0 0 470.268 6.152 50 5 JKBARN Cc1cc2nc(-c3cc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)ccc3O)oc2c(C)c1 ZINC000009422005 555187736 /nfs/dbraw/zinc/18/77/36/555187736.db2.gz KNMOTSNWKJWAOG-UHFFFAOYSA-N 0 0 472.501 5.578 50 5 JKBARN O=C(COC(=O)c1ccccc1[N+](=O)[O-])c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000009425913 555190769 /nfs/dbraw/zinc/19/07/69/555190769.db2.gz YITVMTGTLDHNBU-UHFFFAOYSA-N 0 0 474.252 5.161 50 5 JKBARN O=C(NCc1ccco1)c1ccc2c3nc4ccccc4n3c(SCc3ccncc3)nc2c1 ZINC000009434222 555205111 /nfs/dbraw/zinc/20/51/11/555205111.db2.gz DUODTPNIFDNHOI-UHFFFAOYSA-N 0 0 465.538 5.246 50 5 JKBARN O=C(CCc1nc2ccccc2s1)O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000009441511 555212295 /nfs/dbraw/zinc/21/22/95/555212295.db2.gz NPTCSGMVUKCIQL-QHCPKHFHSA-N 0 0 495.944 5.714 50 5 JKBARN O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)c2c(c1)COCO2 ZINC000009442803 555215441 /nfs/dbraw/zinc/21/54/41/555215441.db2.gz IJFQZUAKWYMGII-UHFFFAOYSA-N 0 0 492.532 5.394 50 5 JKBARN CCCC(=O)Oc1cn(CCc2ccc(F)cc2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009446237 555219020 /nfs/dbraw/zinc/21/90/20/555219020.db2.gz OKUVUKHZRPKIPZ-UHFFFAOYSA-N 0 0 458.537 5.877 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2CCC2=CCCCC2)c(=O)n1Cc1ccccc1Cl ZINC000009462108 555230683 /nfs/dbraw/zinc/23/06/83/555230683.db2.gz XAUIOKPDKQYPPX-UHFFFAOYSA-N 0 0 484.003 6.195 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2F)n1C1CCCCC1 ZINC000009464037 555235188 /nfs/dbraw/zinc/23/51/88/555235188.db2.gz LIRFSWHTUCSZDT-OAHLLOKOSA-N 0 0 499.568 5.626 50 5 JKBARN COc1ccccc1NC(=O)[C@@H](C)Sc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1OC ZINC000009467790 555245720 /nfs/dbraw/zinc/24/57/20/555245720.db2.gz YKZAIEMCGUYDQR-OAHLLOKOSA-N 0 0 478.530 5.070 50 5 JKBARN COc1ccccc1NC(=O)[C@H](C)Sc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1OC ZINC000009467789 555245744 /nfs/dbraw/zinc/24/57/44/555245744.db2.gz YKZAIEMCGUYDQR-HNNXBMFYSA-N 0 0 478.530 5.070 50 5 JKBARN O=C(NCc1ccco1)c1ccc2c3nc4ccccc4n3c(SCc3ccccc3Cl)nc2c1 ZINC000009472547 555255338 /nfs/dbraw/zinc/25/53/38/555255338.db2.gz ZBJBOQLNKASELD-UHFFFAOYSA-N 0 0 498.995 6.504 50 5 JKBARN CC(C)CCNC(=O)CSc1nc2ccc(Br)cc2c2nc3ccccc3n21 ZINC000009473227 555256078 /nfs/dbraw/zinc/25/60/78/555256078.db2.gz IDQSDDWHBARJAO-UHFFFAOYSA-N 0 0 457.397 5.053 50 5 JKBARN COc1ccc(-c2nc(-c3c(C)nc4sccn43)sc2C(=O)c2ccccc2F)cc1[N+](=O)[O-] ZINC000009491888 555270652 /nfs/dbraw/zinc/27/06/52/555270652.db2.gz PQZSXXBVJRBYIF-UHFFFAOYSA-N 0 0 494.529 5.782 50 5 JKBARN Cc1nc2c3c4c(sc3n3c(SCc5c(Cl)cccc5Cl)nnc3n2n1)CC[C@@H](C)C4 ZINC000009500179 555284977 /nfs/dbraw/zinc/28/49/77/555284977.db2.gz HESFUBRPMMDDJP-SNVBAGLBSA-N 0 0 489.457 6.019 50 5 JKBARN COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n1-c1ccccc1 ZINC000009507672 555292457 /nfs/dbraw/zinc/29/24/57/555292457.db2.gz RKYSJFJSNGURBA-UHFFFAOYSA-N 0 0 495.948 5.235 50 5 JKBARN Cc1csc(Sc2ccc(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)cc2[N+](=O)[O-])n1 ZINC000009508369 555294696 /nfs/dbraw/zinc/29/46/96/555294696.db2.gz ZZQSWCPGJSTIPE-OAHLLOKOSA-N 0 0 465.560 5.188 50 5 JKBARN C[C@H](Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009508897 555295711 /nfs/dbraw/zinc/29/57/11/555295711.db2.gz DFLKZKUWYPQBFT-INIZCTEOSA-N 0 0 477.521 5.160 50 5 JKBARN CCCOc1cccc([C@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)c1 ZINC000009510730 555300198 /nfs/dbraw/zinc/30/01/98/555300198.db2.gz FYVZQIXGAWQCGR-DEOSSOPVSA-N 0 0 466.493 5.781 50 5 JKBARN COc1ccc(-n2c(SCC(=O)c3ccc(C)c([N+](=O)[O-])c3)nnc2-c2ccccc2OC)cc1 ZINC000009516726 555308731 /nfs/dbraw/zinc/30/87/31/555308731.db2.gz QHTPFVJPACLYTJ-UHFFFAOYSA-N 0 0 490.541 5.143 50 5 JKBARN O=C(CSc1nc(C(F)(F)F)nc2ccccc21)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009517009 555309412 /nfs/dbraw/zinc/30/94/12/555309412.db2.gz ZSMPLEFRUXIDPO-UHFFFAOYSA-N 0 0 476.358 5.306 50 5 JKBARN O=C(Nc1ccc(OC(F)(F)F)cc1)c1oc2ccccc2c1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009518367 555313138 /nfs/dbraw/zinc/31/31/38/555313138.db2.gz SMSDXEPVQKQIJQ-UHFFFAOYSA-N 0 0 485.374 5.744 50 5 JKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H](c1ccc(C)cc1)N1c3ccccc3NC(=O)C1=N2 ZINC000013139480 555336598 /nfs/dbraw/zinc/33/65/98/555336598.db2.gz CRJLQWDHIDWDDI-HSZRJFAPSA-N 0 0 464.485 5.639 50 5 JKBARN COc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@@H]2C)c(C)cc1[N+](=O)[O-] ZINC000009544888 555337142 /nfs/dbraw/zinc/33/71/42/555337142.db2.gz IBXSDYQJZRAANO-HNAYVOBHSA-N 0 0 496.593 5.047 50 5 JKBARN O=C(c1ccc(Br)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21 ZINC000009636677 555344258 /nfs/dbraw/zinc/34/42/58/555344258.db2.gz NVSRYIFVBUTHEE-KIHHCIJBSA-N 0 0 475.342 5.345 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2nc(-c3ccc([N+](=O)[O-])cc3)nc2N1 ZINC000009637982 555346204 /nfs/dbraw/zinc/34/62/04/555346204.db2.gz OMQLDEJMPGJABJ-QFIPXVFZSA-N 0 0 486.919 5.434 50 5 JKBARN COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000013150027 555354455 /nfs/dbraw/zinc/35/44/55/555354455.db2.gz MUHZORWOLWNBQD-CQSZACIVSA-N 0 0 470.865 5.233 50 5 JKBARN Cc1cc(C)cc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000013150021 555354557 /nfs/dbraw/zinc/35/45/57/555354557.db2.gz SPNRUFYUDJBNJL-UHFFFAOYSA-N 0 0 494.960 5.295 50 5 JKBARN C[C@H](OC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000013163283 555360620 /nfs/dbraw/zinc/36/06/20/555360620.db2.gz SETSMJBACWURFQ-OLZOCXBDSA-N 0 0 489.450 5.404 50 5 JKBARN CCCCCn1nc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)c2ccccc2c1=O ZINC000009663276 555370859 /nfs/dbraw/zinc/37/08/59/555370859.db2.gz KAJIWCXTZGIBNO-UHFFFAOYSA-N 0 0 468.509 5.203 50 5 JKBARN Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)c2ccc([N+](=O)[O-])cc2)nn1 ZINC000009578222 555378631 /nfs/dbraw/zinc/37/86/31/555378631.db2.gz KFAQFVCPSFGWBZ-UHFFFAOYSA-N 0 0 466.519 5.598 50 5 JKBARN CC1CCN(c2ccc(C(=O)Nc3cccc(NC(=O)c4cccs4)c3)cc2[N+](=O)[O-])CC1 ZINC000009668094 555381824 /nfs/dbraw/zinc/38/18/24/555381824.db2.gz CVZKIBXYTXRQNU-UHFFFAOYSA-N 0 0 464.547 5.397 50 5 JKBARN Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)s2)cc1 ZINC000009580082 555384768 /nfs/dbraw/zinc/38/47/68/555384768.db2.gz VJOABUGXMDJNCA-UHFFFAOYSA-N 0 0 469.470 5.248 50 5 JKBARN Cc1cc(C)cc(-c2nnc(SCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)o2)c1 ZINC000009669739 555384871 /nfs/dbraw/zinc/38/48/71/555384871.db2.gz UNGQEEVHASUIKG-UHFFFAOYSA-N 0 0 467.532 5.116 50 5 JKBARN C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000009671181 555389833 /nfs/dbraw/zinc/38/98/33/555389833.db2.gz BTADKXIMZDCUGE-ZDUSSCGKSA-N 0 0 498.927 5.149 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2nc(-c3ccccc3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21 ZINC000013369854 555391488 /nfs/dbraw/zinc/39/14/88/555391488.db2.gz VCDMWQQQOZHECJ-PKTZIBPZSA-N 0 0 471.561 5.732 50 5 biogenic JKBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)n1 ZINC000009671849 555392676 /nfs/dbraw/zinc/39/26/76/555392676.db2.gz VXCQNLQENZQGIC-UHFFFAOYSA-N 0 0 488.934 5.571 50 5 JKBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1 ZINC000009595616 555412187 /nfs/dbraw/zinc/41/21/87/555412187.db2.gz NZGGNGLNSJVUCF-UHFFFAOYSA-N 0 0 489.553 5.796 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2)c2ccccc21 ZINC000009684295 555413060 /nfs/dbraw/zinc/41/30/60/555413060.db2.gz VNGMYTHHJNAQMQ-HNNXBMFYSA-N 0 0 460.515 5.333 50 5 JKBARN Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)N(C1CCCCC1)C1CCCCC1 ZINC000009597964 555415308 /nfs/dbraw/zinc/41/53/08/555415308.db2.gz AYGNEPYRGWPRSH-UHFFFAOYSA-N 0 0 455.397 5.136 50 5 JKBARN CCOc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@@H]2C)c([N+](=O)[O-])c1 ZINC000009703451 555428250 /nfs/dbraw/zinc/42/82/50/555428250.db2.gz XWPKKFYVHATYBT-OXJNMPFZSA-N 0 0 496.593 5.129 50 5 JKBARN COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)c3cccc([N+](=O)[O-])c3)nc21 ZINC000009708973 555433869 /nfs/dbraw/zinc/43/38/69/555433869.db2.gz RWXNCILFZKGTGV-UHFFFAOYSA-N 0 0 454.895 5.109 50 5 JKBARN Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])nnc2-c2cccnc2)c(C)c1 ZINC000009713701 555440587 /nfs/dbraw/zinc/44/05/87/555440587.db2.gz NYDMMUUVDSPTAL-UHFFFAOYSA-N 0 0 494.964 5.239 50 5 JKBARN O=C(Nc1ccccc1C(=O)OCc1cn2cc(Cl)ccc2n1)c1ccc([N+](=O)[O-])cc1Cl ZINC000009714495 555443553 /nfs/dbraw/zinc/44/35/53/555443553.db2.gz WGQQXQUCLUJJKA-UHFFFAOYSA-N 0 0 485.283 5.159 50 5 JKBARN O=C(CCSc1ccc(F)cc1)N(Cc1ccccn1)c1nc2ccc([N+](=O)[O-])cc2s1 ZINC000009716970 555450720 /nfs/dbraw/zinc/45/07/20/555450720.db2.gz UTLSBVOBTCMMHJ-UHFFFAOYSA-N 0 0 468.535 5.454 50 5 JKBARN CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1 ZINC000009720450 555451995 /nfs/dbraw/zinc/45/19/95/555451995.db2.gz PXPUKDGWBQGKQR-UHFFFAOYSA-N 0 0 458.562 5.293 50 5 JKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009721009 555453070 /nfs/dbraw/zinc/45/30/70/555453070.db2.gz NKWONWZPUVOPJJ-QGZVFWFLSA-N 0 0 499.398 6.037 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](Sc1n[nH]c(-c2cccs2)n1)c1ccccc1 ZINC000009729205 555463782 /nfs/dbraw/zinc/46/37/82/555463782.db2.gz VRJFTUAMQCAFPR-QGZVFWFLSA-N 0 0 471.951 5.567 50 5 JKBARN CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)cc1 ZINC000009730826 555466748 /nfs/dbraw/zinc/46/67/48/555466748.db2.gz JAYJMGMMOPFICG-UHFFFAOYSA-N 0 0 472.589 5.335 50 5 JKBARN CCCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)C[C@@H]1C ZINC000013511421 555483075 /nfs/dbraw/zinc/48/30/75/555483075.db2.gz NTGOSEYRJZPDST-DWACAAAGSA-N 0 0 499.611 7.079 50 5 JKBARN C[C@@H](OC(=O)c1c2c(nc3ccccc31)/C(=C\c1cccs1)CC2)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000013526836 555487742 /nfs/dbraw/zinc/48/77/42/555487742.db2.gz KBVKFGRLMMDBOM-CFBLSMTOSA-N 0 0 499.548 5.875 50 5 JKBARN C[C@H](OC(=O)c1c2c(nc3ccccc31)/C(=C\c1cccs1)CC2)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000013526840 555487821 /nfs/dbraw/zinc/48/78/21/555487821.db2.gz KBVKFGRLMMDBOM-SCDSTIRESA-N 0 0 499.548 5.875 50 5 JKBARN COc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1ccccc1F ZINC000013546595 555489977 /nfs/dbraw/zinc/48/99/77/555489977.db2.gz DEWFJBPYZMRYSF-QRVIBDJDSA-N 0 0 494.500 5.558 50 5 JKBARN CCOc1ccc([C@@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)cc1 ZINC000013555371 555493694 /nfs/dbraw/zinc/49/36/94/555493694.db2.gz OEZOZAUBOUCPMA-HSZRJFAPSA-N 0 0 452.466 5.391 50 5 JKBARN CCOc1ccc([C@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000013557461 555494277 /nfs/dbraw/zinc/49/42/77/555494277.db2.gz RWRRDSTZKOLCEM-DEOSSOPVSA-N 0 0 482.492 5.400 50 5 JKBARN O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000013563454 555498406 /nfs/dbraw/zinc/49/84/06/555498406.db2.gz NHHOQEBNJHHAKS-UHFFFAOYSA-N 0 0 476.272 6.173 50 5 JKBARN O=C(Nc1ccccc1[N+](=O)[O-])c1ccc2c(c1)C(=O)N(c1cccc(-c3ccccc3)c1)C2=O ZINC000013563612 555498725 /nfs/dbraw/zinc/49/87/25/555498725.db2.gz PMUDOMRKEXEOLX-UHFFFAOYSA-N 0 0 463.449 5.315 50 5 JKBARN O=C(COC(=O)c1c2ccccc2nc2c1C[C@@H](c1ccccc1)CC2)c1ccc([N+](=O)[O-])cc1 ZINC000013575300 555513999 /nfs/dbraw/zinc/51/39/99/555513999.db2.gz XLBCQIOSFUMTJP-FQEVSTJZSA-N 0 0 466.493 5.455 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nnc(SCc3cccc(Br)c3)n2-c2ccccc2)cc1 ZINC000009805881 555518369 /nfs/dbraw/zinc/51/83/69/555518369.db2.gz HTMRVMIQZLMONX-UHFFFAOYSA-N 0 0 467.348 5.897 50 5 JKBARN Cc1noc(C[C@@H](CC(=O)c2ccccc2OCc2ccccc2)c2ccccc2)c1[N+](=O)[O-] ZINC000019872776 555523887 /nfs/dbraw/zinc/52/38/87/555523887.db2.gz FBIHLDDMVCUKFR-JOCHJYFZSA-N 0 0 456.498 6.070 50 5 JKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1OC ZINC000013590142 555524543 /nfs/dbraw/zinc/52/45/43/555524543.db2.gz GZRYBMKPYOPVQA-FQEVSTJZSA-N 0 0 492.582 6.153 50 5 JKBARN O=C(/C=C/c1ccc([N+](=O)[O-])s1)N(Cc1cccnc1)c1nc2c(cc(F)cc2F)s1 ZINC000009829790 555528557 /nfs/dbraw/zinc/52/85/57/555528557.db2.gz QYNGPHBFFVEKBS-HWKANZROSA-N 0 0 458.471 5.186 50 5 JKBARN O=[N+]([O-])c1cc(-c2nc(-c3ccccc3)c(-c3cccc(Cl)c3)[nH]2)ccc1Br ZINC000013598501 555529754 /nfs/dbraw/zinc/52/97/54/555529754.db2.gz NGWVKOBLCZMLQW-UHFFFAOYSA-N 0 0 454.711 6.735 50 5 JKBARN Cc1ccc(-c2ccc(/C=C/C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4Cl)CC3)o2)cc1Cl ZINC000019894082 555531942 /nfs/dbraw/zinc/53/19/42/555531942.db2.gz NBXCFDSBRWQRDD-RMKNXTFCSA-N 0 0 486.355 5.832 50 5 JKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(OC(F)F)cc5)nc34)c21 ZINC000013643583 555548718 /nfs/dbraw/zinc/54/87/18/555548718.db2.gz GILSNHFAJCBGTG-UHFFFAOYSA-N 0 0 451.380 5.483 50 5 JKBARN Cc1ccc(OCc2ccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)o2)c([N+](=O)[O-])c1 ZINC000013643601 555548751 /nfs/dbraw/zinc/54/87/51/555548751.db2.gz XJXJTYUQOAMDDO-UHFFFAOYSA-N 0 0 486.513 5.560 50 5 JKBARN CCCc1ccc(OCc2ccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)o2)cc1 ZINC000013643571 555548778 /nfs/dbraw/zinc/54/87/78/555548778.db2.gz ATSWCSXHAYJJOU-UHFFFAOYSA-N 0 0 469.570 6.296 50 5 JKBARN C[C@@H](c1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1)n1cc([N+](=O)[O-])cn1 ZINC000013643850 555549021 /nfs/dbraw/zinc/54/90/21/555549021.db2.gz HHGMGIMUKFKNOS-NSHDSACASA-N 0 0 492.471 5.206 50 5 JKBARN FC(F)c1cc(-c2ccccc2)c2c(n1)sc1c2ncn2nc(-c3ccccc3Cl)nc12 ZINC000013643804 555549035 /nfs/dbraw/zinc/54/90/35/555549035.db2.gz PAURVQMMWLKQSA-UHFFFAOYSA-N 0 0 463.900 6.812 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cccc(COc4cccc(Cl)c4)c3)nc12 ZINC000013643722 555549068 /nfs/dbraw/zinc/54/90/68/555549068.db2.gz ZBJZQOILKZUGAK-UHFFFAOYSA-N 0 0 471.973 6.403 50 5 JKBARN FC(F)Oc1ccccc1-c1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1 ZINC000013643969 555549262 /nfs/dbraw/zinc/54/92/62/555549262.db2.gz VSVICGZFUINXME-UHFFFAOYSA-N 0 0 495.461 6.760 50 5 JKBARN FC(F)c1cc(-c2ccccc2)c2c(n1)sc1c2ncn2nc(Cn3cc(Cl)cn3)nc12 ZINC000013643860 555549268 /nfs/dbraw/zinc/54/92/68/555549268.db2.gz CRFBARUGALFUPY-UHFFFAOYSA-N 0 0 467.892 5.390 50 5 JKBARN Cc1nn(Cc2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)c(C)c1Cl ZINC000013643954 555549276 /nfs/dbraw/zinc/54/92/76/555549276.db2.gz JYKIKECKJOWQBH-UHFFFAOYSA-N 0 0 495.946 6.007 50 5 JKBARN Cc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)cc1 ZINC000013644162 555549686 /nfs/dbraw/zinc/54/96/86/555549686.db2.gz IFKMIGWPRKEGGE-UHFFFAOYSA-N 0 0 495.486 6.362 50 5 JKBARN CCC1=NN(c2ccccc2)[C@@]2(SC(C(=O)OC)=NN2c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000013658778 555555556 /nfs/dbraw/zinc/55/55/56/555555556.db2.gz FZNTWCIDJRWCSF-VWLOTQADSA-N 0 0 487.541 5.079 50 5 JKBARN Cc1cc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)ccc1[N+](=O)[O-] ZINC000019945178 555563050 /nfs/dbraw/zinc/56/30/50/555563050.db2.gz MYUSOVAJNHGROR-UHFFFAOYSA-N 0 0 486.709 6.380 50 5 JKBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1Cl ZINC000009971659 555570051 /nfs/dbraw/zinc/57/00/51/555570051.db2.gz GYABVKPHHNXQKL-UHFFFAOYSA-N 0 0 464.953 5.131 50 5 JKBARN COc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)ccc3o2)cc1 ZINC000009972135 555571396 /nfs/dbraw/zinc/57/13/96/555571396.db2.gz UBTSGONCCJSLOW-NTCAYCPXSA-N 0 0 481.464 6.324 50 5 JKBARN Cc1c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)cccc1[N+](=O)[O-] ZINC000009980699 555581384 /nfs/dbraw/zinc/58/13/84/555581384.db2.gz UQRGHUOXFKBXRY-UHFFFAOYSA-N 0 0 481.484 5.160 50 5 JKBARN Cn1c(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])nnc1-c1ccc(C(C)(C)C)cc1 ZINC000009984150 555583664 /nfs/dbraw/zinc/58/36/64/555583664.db2.gz MHJUDKOIFIUJOL-UHFFFAOYSA-N 0 0 459.959 5.072 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(Nc2ccc(C(C)C)cc2)s1 ZINC000009988244 555586878 /nfs/dbraw/zinc/58/68/78/555586878.db2.gz GDDCNNAZNSIBJW-UHFFFAOYSA-N 0 0 459.553 5.053 50 5 JKBARN CCc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3)nc2c1 ZINC000010035083 555602477 /nfs/dbraw/zinc/60/24/77/555602477.db2.gz JUGQNVIVEOJHHI-DTQAZKPQSA-N 0 0 479.492 6.877 50 5 JKBARN CN(C)c1ccnc2sc3c(nc(N)c4c(N)c(C(=O)c5ccccc5)n(-c5ccccc5)c34)c21 ZINC000020028438 555603756 /nfs/dbraw/zinc/60/37/56/555603756.db2.gz SANLJYLRVPXMND-UHFFFAOYSA-N 0 0 478.581 5.250 50 5 JKBARN O=C(N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21)c1ccccc1)OCc1ccccc1 ZINC000013748240 555607445 /nfs/dbraw/zinc/60/74/45/555607445.db2.gz FLYQXJXOJAQPDY-SANMLTNESA-N 0 0 479.488 5.519 50 5 JKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1c2ncnn2[C@H](c2ccccc2)C[C@H]1c1ccccc1 ZINC000010059781 555610756 /nfs/dbraw/zinc/61/07/56/555610756.db2.gz ICNKPEAPFTZAJC-SFTDATJTSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1c2ncnn2[C@@H](c2ccccc2)C[C@@H]1c1ccccc1 ZINC000010059780 555610766 /nfs/dbraw/zinc/61/07/66/555610766.db2.gz ICNKPEAPFTZAJC-NHCUHLMSSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1c1ccc(Cl)cc1 ZINC000010059814 555610793 /nfs/dbraw/zinc/61/07/93/555610793.db2.gz AITJYLDKSMIINP-FCHUYYIVSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)N1c2ncnn2[C@H](c2ccccc2)C[C@H]1c1ccc(Cl)cc1 ZINC000010059817 555610840 /nfs/dbraw/zinc/61/08/40/555610840.db2.gz JOMQRDYDSJCWSE-VXKWHMMOSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)N1c2ncnn2[C@H](c2ccc(Cl)cc2)C[C@@H]1c1ccccc1 ZINC000010060342 555612602 /nfs/dbraw/zinc/61/26/02/555612602.db2.gz VNGVGCJTQRKDPA-YADHBBJMSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@H](c2ccc(Cl)cc2)C[C@@H]1c1ccccc1 ZINC000010060338 555612673 /nfs/dbraw/zinc/61/26/73/555612673.db2.gz SSSIKNJYRHICSS-YADHBBJMSA-N 0 0 459.893 5.221 50 5 JKBARN COc1ccc([C@H]2C[C@@H](c3ccccc3Cl)n3ncnc3N2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000010060382 555612926 /nfs/dbraw/zinc/61/29/26/555612926.db2.gz RKYVVSWTFBZVLV-PKTZIBPZSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccc([C@@H]2C[C@H](c3ccccc3Cl)n3ncnc3N2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000010060379 555612939 /nfs/dbraw/zinc/61/29/39/555612939.db2.gz RKYVVSWTFBZVLV-XZOQPEGZSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ncnn32)cc1 ZINC000010060361 555612948 /nfs/dbraw/zinc/61/29/48/555612948.db2.gz GENXUDAKCMPIJL-GOTSBHOMSA-N 0 0 489.919 5.230 50 5 JKBARN O=[N+]([O-])c1ccc(Cl)c([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1 ZINC000013776199 555616394 /nfs/dbraw/zinc/61/63/94/555616394.db2.gz CFHCJBNUSCKKNS-XXBNENTESA-N 0 0 484.295 5.873 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1 ZINC000013786645 555619167 /nfs/dbraw/zinc/61/91/67/555619167.db2.gz NEQWCIJYNLWUAJ-AUSIDOKSSA-N 0 0 494.301 5.328 50 5 JKBARN CC(C)c1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000020076177 555628488 /nfs/dbraw/zinc/62/84/88/555628488.db2.gz NFBOZBFJLKAIFU-AREMUKBSSA-N 0 0 486.572 7.337 50 5 JKBARN Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)C[C@H]1C ZINC000020076587 555628551 /nfs/dbraw/zinc/62/85/51/555628551.db2.gz CONGFKLDVHXNQW-CYBMUJFWSA-N 0 0 475.332 5.216 50 5 JKBARN CC(C)c1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000020076174 555628606 /nfs/dbraw/zinc/62/86/06/555628606.db2.gz NFBOZBFJLKAIFU-SANMLTNESA-N 0 0 486.572 7.337 50 5 JKBARN O=[N+]([O-])c1cccc(-c2cn3c(n2)c(-c2ccc4cccc([N+](=O)[O-])c4n2)cc2ccccc23)c1 ZINC000020095014 555631864 /nfs/dbraw/zinc/63/18/64/555631864.db2.gz NLTFHUFGUAYTGR-UHFFFAOYSA-N 0 0 461.437 6.186 50 5 JKBARN O=C(Nc1ccc2oc(-c3cccc4ccccc43)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000020100709 555633821 /nfs/dbraw/zinc/63/38/21/555633821.db2.gz POCCDPKPRWPYMT-UHFFFAOYSA-N 0 0 478.508 6.409 50 5 JKBARN O=C(c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(C1CCCCC1)c2=O)N1CCCC1 ZINC000020102110 555634581 /nfs/dbraw/zinc/63/45/81/555634581.db2.gz HLEKWBGUBROMHC-UHFFFAOYSA-N 0 0 492.601 5.338 50 5 JKBARN O=C(CCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1cccc2ccccc21 ZINC000013856557 555634954 /nfs/dbraw/zinc/63/49/54/555634954.db2.gz UHQQHLJUQREWNK-UHFFFAOYSA-N 0 0 498.491 5.685 50 5 JKBARN CCOc1ccc2nc(N(Cc3ccccn3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000010187624 555643844 /nfs/dbraw/zinc/64/38/44/555643844.db2.gz VERAPQILCSZIKO-FMIVXFBMSA-N 0 0 460.515 5.245 50 5 JKBARN COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc21 ZINC000010187687 555643860 /nfs/dbraw/zinc/64/38/60/555643860.db2.gz VQLMUDRXKUQLCG-ZRDIBKRKSA-N 0 0 460.515 5.163 50 5 JKBARN Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000013896686 555644035 /nfs/dbraw/zinc/64/40/35/555644035.db2.gz YZZHGYSDEHWSSN-UHFFFAOYSA-N 0 0 478.524 5.099 50 5 JKBARN O=[N+]([O-])c1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 ZINC000013937381 555649594 /nfs/dbraw/zinc/64/95/94/555649594.db2.gz KXUZXJNDVFKFTE-UHFFFAOYSA-N 0 0 497.385 5.511 50 5 JKBARN O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000013946217 555658074 /nfs/dbraw/zinc/65/80/74/555658074.db2.gz UAORPAZSCURPLD-UHFFFAOYSA-N 0 0 471.321 6.600 50 5 JKBARN O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1cnn2c1nc(C1CC1)cc2C(F)F ZINC000013958560 555662039 /nfs/dbraw/zinc/66/20/39/555662039.db2.gz NHIHPBNNRDEJAN-UHFFFAOYSA-N 0 0 482.472 5.251 50 5 JKBARN Cc1ccc(-c2nn(Cn3ccc([N+](=O)[O-])n3)c(-c3ccc(C)cc3)c2Br)cc1 ZINC000013960665 555664296 /nfs/dbraw/zinc/66/42/96/555664296.db2.gz WNNIRWIEDVOUPF-UHFFFAOYSA-N 0 0 452.312 5.207 50 5 JKBARN CC1(C)N=C(c2ccc(Cl)cc2Cl)C(=S)N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000020152347 555669877 /nfs/dbraw/zinc/66/98/77/555669877.db2.gz WAGBANMYDIZZDK-UHFFFAOYSA-N 0 0 456.738 5.564 50 5 JKBARN CC1(C)N=C(c2ccc(Br)cc2)C(=S)N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000020152345 555669966 /nfs/dbraw/zinc/66/99/66/555669966.db2.gz APHKMUWBLVCITQ-UHFFFAOYSA-N 0 0 466.744 5.019 50 5 JKBARN CCCN(C(=O)Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc(C3CCCCC3)cc2)cs1 ZINC000020178619 555684010 /nfs/dbraw/zinc/68/40/10/555684010.db2.gz GNLVULJXYWXRLC-UHFFFAOYSA-N 0 0 464.591 7.215 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(C2CCCCC2)c(=O)c2c1c1ccccc1n2C ZINC000020182318 555689625 /nfs/dbraw/zinc/68/96/25/555689625.db2.gz DIPZJMOONKNYIJ-UHFFFAOYSA-N 0 0 474.517 5.168 50 5 JKBARN CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1[C@@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000020214454 555709687 /nfs/dbraw/zinc/70/96/87/555709687.db2.gz WOBWMHGXUXFYJR-JKSUJKDBSA-N 0 0 492.388 5.515 50 5 JKBARN CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1[C@@H]1C[C@@H]1c1ccc(C)cc1 ZINC000020214430 555709757 /nfs/dbraw/zinc/70/97/57/555709757.db2.gz ROUUXRFAZZHYJM-IAGOWNOFSA-N 0 0 471.970 5.170 50 5 JKBARN COc1cc2nc(SCc3ccc(C)cc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000020216196 555712110 /nfs/dbraw/zinc/71/21/10/555712110.db2.gz BYNSTAYYQKJENK-UHFFFAOYSA-N 0 0 487.541 5.471 50 5 JKBARN CCCOc1ccc(C(F)(F)F)cc1NC(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000011249051 555769495 /nfs/dbraw/zinc/76/94/95/555769495.db2.gz KEFFILBEQFXCJP-UHFFFAOYSA-N 0 0 454.448 5.601 50 5 JKBARN CN1CCc2c(sc3nc(SCc4ccc([N+](=O)[O-])cc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020331187 555776125 /nfs/dbraw/zinc/77/61/25/555776125.db2.gz KCDFFTJZTULTAK-UHFFFAOYSA-N 0 0 499.017 5.289 50 5 JKBARN CC(=O)N(c1nc(COC(=O)c2cccc([N+](=O)[O-])c2C)cs1)c1cccc(C(F)(F)F)c1 ZINC000011397287 555777373 /nfs/dbraw/zinc/77/73/73/555777373.db2.gz OUZDASAXAYWUAE-UHFFFAOYSA-N 0 0 479.436 5.420 50 5 JKBARN O=C(Oc1c(Br)cc(Br)c2cccnc21)c1cc([N+](=O)[O-])ccc1Cl ZINC000011613927 555790464 /nfs/dbraw/zinc/79/04/64/555790464.db2.gz CPCDDQXXWRSMRR-UHFFFAOYSA-N 0 0 486.503 5.541 50 5 JKBARN Cc1ccc(NC(=O)COC(=O)c2ccc(-c3nc4ccccc4s3)s2)c([N+](=O)[O-])c1 ZINC000014357013 555796483 /nfs/dbraw/zinc/79/64/83/555796483.db2.gz KDAGGSZIYUFPDZ-UHFFFAOYSA-N 0 0 453.501 5.037 50 5 JKBARN COc1ccc(-c2nn(-c3ccccc3)cc2C=C2NC(=S)N(c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000011667025 555797535 /nfs/dbraw/zinc/79/75/35/555797535.db2.gz MRBDWZYOJCZGOX-KGENOOAVSA-N 0 0 497.536 5.130 50 5 JKBARN Cc1c(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])ccc2c3ccccc3c(=O)oc12 ZINC000011667103 555797791 /nfs/dbraw/zinc/79/77/91/555797791.db2.gz FXQHINYLEWSQFO-UHFFFAOYSA-N 0 0 460.320 5.882 50 5 JKBARN Cc1ccc(NC(=O)[C@@H](OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1Cl ZINC000014360615 555799018 /nfs/dbraw/zinc/79/90/18/555799018.db2.gz ZAGLYBAVSSVKRZ-BWSGXRDBSA-N 0 0 450.878 5.493 50 5 JKBARN Cc1cc(Nc2cccc(C(F)(F)F)c2)nc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc12 ZINC000020532813 555803480 /nfs/dbraw/zinc/80/34/80/555803480.db2.gz XVHFFBMXTKNAMW-UHFFFAOYSA-N 0 0 466.419 6.466 50 5 JKBARN Cc1cc(Nc2cccc(C(F)(F)F)c2)nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc12 ZINC000020532816 555803584 /nfs/dbraw/zinc/80/35/84/555803584.db2.gz YVVNPDPSCPWWOH-UHFFFAOYSA-N 0 0 466.419 6.466 50 5 JKBARN COc1ccc(C(=O)Nc2ccc3nc(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)cc1[N+](=O)[O-] ZINC000020532824 555803961 /nfs/dbraw/zinc/80/39/61/555803961.db2.gz KEEGZDNASAYHES-UHFFFAOYSA-N 0 0 496.445 6.475 50 5 JKBARN CC[C@@H](Sc1nc2ccccc2s1)C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1 ZINC000011852419 555835485 /nfs/dbraw/zinc/83/54/85/555835485.db2.gz SMUWSXZQOSXNOM-CQSZACIVSA-N 0 0 457.562 5.232 50 5 JKBARN Cc1ccc2c(oc(=O)c3c(-c4c(F)c(F)c(F)c(F)c4F)nc4c5ccccc5oc4c23)c1C ZINC000011865297 555839827 /nfs/dbraw/zinc/83/98/27/555839827.db2.gz FYDOIHSLIJLXRA-UHFFFAOYSA-N 0 0 481.376 7.220 50 5 JKBARN CCCCCCc1c(C)c2ccc(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2oc1=O ZINC000011865494 555840320 /nfs/dbraw/zinc/84/03/20/555840320.db2.gz IEMVKOBBHGWFMV-UHFFFAOYSA-N 0 0 463.452 7.252 50 5 JKBARN Cc1c(OC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)ccc2c3ccccc3c(=O)oc12 ZINC000011865703 555840864 /nfs/dbraw/zinc/84/08/64/555840864.db2.gz HPZZHAIPRYMLPX-QHCPKHFHSA-N 0 0 473.525 5.501 50 5 JKBARN CCCCCCc1cc2c3c(c(=O)oc2cc1OCC(=O)Nc1ccc(F)cc1[N+](=O)[O-])CCC3 ZINC000011866580 555842165 /nfs/dbraw/zinc/84/21/65/555842165.db2.gz HPAVXGBCTHBLDS-UHFFFAOYSA-N 0 0 482.508 5.469 50 5 JKBARN O=C(N[C@@H](Cc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21)OCc1ccccc1 ZINC000011866751 555842487 /nfs/dbraw/zinc/84/24/87/555842487.db2.gz QSNKKGYNZZKYGH-SANMLTNESA-N 0 0 493.515 5.389 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN([C@@H](c3nnc(-c4ccccc4Cl)o3)c3ccccc3)CC2)cc1 ZINC000020602880 555843705 /nfs/dbraw/zinc/84/37/05/555843705.db2.gz AVIIJWDQOKVGGH-HSZRJFAPSA-N 0 0 475.936 5.210 50 5 JKBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N(CCc4ccccc4)Cc4ccccc4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000020739817 555847770 /nfs/dbraw/zinc/84/77/70/555847770.db2.gz HWTGULARZMMZMJ-QGUKFAFCSA-N 0 0 497.595 5.770 50 5 JKBARN CNc1ccc(C=C(Cl)c2nc(=O)c3c([nH]2)sc(C)c3-c2ccccc2)cc1[N+](=O)[O-] ZINC000021190952 555850532 /nfs/dbraw/zinc/85/05/32/555850532.db2.gz LKZLLUPHVWATPI-GDNBJRDFSA-N 0 0 452.923 5.647 50 5 JKBARN CCCCCSc1nnc2c(n1)O[C@H](c1cc([N+](=O)[O-])ccc1OCCC)Nc1ccccc1-2 ZINC000015015621 555856224 /nfs/dbraw/zinc/85/62/24/555856224.db2.gz PFHSDMBGHGSRQR-JOCHJYFZSA-N 0 0 481.578 6.021 50 5 JKBARN COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)cc1[N+](=O)[O-])N(CCCc1ccccc1)CC2 ZINC000022022992 555862861 /nfs/dbraw/zinc/86/28/61/555862861.db2.gz YEWDJJKHDDOAIY-MUUNZHRXSA-N 0 0 492.572 5.210 50 5 JKBARN COc1ccc2cc([C@@H](C)c3nnc4c5nc(-c6ccccc6)cn5c5ccccc5n43)ccc2c1 ZINC000015224953 555886628 /nfs/dbraw/zinc/88/66/28/555886628.db2.gz QUMXMTQCPPAHGH-LJQANCHMSA-N 0 0 469.548 6.511 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N(CCc1ccccc1)Cc1cccs1 ZINC000022239297 555895102 /nfs/dbraw/zinc/89/51/02/555895102.db2.gz SVNGFSWNXOSKPA-UHFFFAOYSA-N 0 0 452.579 5.488 50 5 JKBARN O=C(c1ccco1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000015659077 555922400 /nfs/dbraw/zinc/92/24/00/555922400.db2.gz MAXCGEGAVSAXDP-XDOMSBSOSA-N 0 0 472.457 5.533 50 5 JKBARN Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000012193915 555940610 /nfs/dbraw/zinc/94/06/10/555940610.db2.gz WTVJLSVGIAMVHZ-FYYLOGMGSA-N 0 0 454.313 6.452 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)cc1 ZINC000012194397 555940998 /nfs/dbraw/zinc/94/09/98/555940998.db2.gz IWOLFXCPYWYLEW-YLJYHZDGSA-N 0 0 456.321 5.661 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccc(C)cc1Cl ZINC000012311401 555949541 /nfs/dbraw/zinc/94/95/41/555949541.db2.gz UUHDWFIDIILQBW-UHFFFAOYSA-N 0 0 482.949 5.635 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000012311399 555949691 /nfs/dbraw/zinc/94/96/91/555949691.db2.gz HXTVIWNBNVXNDV-UHFFFAOYSA-N 0 0 468.922 5.327 50 5 JKBARN Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)nc3ccccc32)cc1 ZINC000012311699 555950226 /nfs/dbraw/zinc/95/02/26/555950226.db2.gz MFTWELVAPHPHBD-OAHLLOKOSA-N 0 0 466.950 6.015 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000012311766 555950294 /nfs/dbraw/zinc/95/02/94/555950294.db2.gz OIVBDKFLTUPJLY-UHFFFAOYSA-N 0 0 482.949 5.635 50 5 JKBARN C[C@H](OC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1Cl ZINC000012311753 555950320 /nfs/dbraw/zinc/95/03/20/555950320.db2.gz ZBTOXHYMMPVMSD-AWEZNQCLSA-N 0 0 480.348 5.322 50 5 JKBARN COc1cccc(NC(=O)/C(NC(=O)c2ccccc2)=C2\c3ccccc3-c3ccc([N+](=O)[O-])cc32)c1 ZINC000015684570 555952170 /nfs/dbraw/zinc/95/21/70/555952170.db2.gz DSDOXZZBUKUKHM-RQZHXJHFSA-N 0 0 491.503 5.412 50 5 JKBARN O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(-c2noc(-c3sc4ccccc4c3Cl)n2)cc1 ZINC000012360145 555956823 /nfs/dbraw/zinc/95/68/23/555956823.db2.gz JWKLQFCWQIZSMX-UHFFFAOYSA-N 0 0 480.893 5.015 50 5 JKBARN O=[N+]([O-])c1ccc2nc(Sc3nnc(-c4ccccc4Cl)n3-c3ccccc3)sc2c1 ZINC000015722635 555957817 /nfs/dbraw/zinc/95/78/17/555957817.db2.gz KGRGBLJFZFUKEI-UHFFFAOYSA-N 0 0 465.947 6.257 50 5 JKBARN Cc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(Br)cc2)cc1 ZINC000015722625 555957841 /nfs/dbraw/zinc/95/78/41/555957841.db2.gz MZCPXCFWOPLOKB-KGENOOAVSA-N 0 0 480.318 5.075 50 5 JKBARN O=[N+]([O-])c1ccc(-c2csc(-c3cc4nccc(-c5cccc(C(F)(F)F)c5)n4n3)n2)cc1 ZINC000012369181 555961227 /nfs/dbraw/zinc/96/12/27/555961227.db2.gz LLGPYJDJXREOKX-UHFFFAOYSA-N 0 0 467.432 6.114 50 5 JKBARN O=[N+]([O-])c1ccc(-c2ccc([C@H]3Nc4ccccc4C(c4ccccc4)(c4ccccc4)O3)o2)cc1 ZINC000012376056 555963092 /nfs/dbraw/zinc/96/30/92/555963092.db2.gz SVURBFDEYDZJMO-LJAQVGFWSA-N 0 0 474.516 7.288 50 5 JKBARN O=c1c2ccccc2sc2ccc(NS(=O)(=O)c3ccc4c(c3)Cc3ccccc3-4)cc21 ZINC000012377175 555965742 /nfs/dbraw/zinc/96/57/42/555965742.db2.gz ZIYOJIYNQMDJQE-UHFFFAOYSA-N 0 0 455.560 5.787 50 5 JKBARN O=C1NC(=S)SC1=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1 ZINC000015769498 555988338 /nfs/dbraw/zinc/98/83/38/555988338.db2.gz MPBWUDPFPIHRNH-MKMNVTDBSA-N 0 0 460.842 6.388 50 5 JKBARN CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(N4CCC[C@@H](C)C4)c([N+](=O)[O-])c3)n2)cc1 ZINC000012516348 555991521 /nfs/dbraw/zinc/99/15/21/555991521.db2.gz VBHBWIAUVVGNQF-OAHLLOKOSA-N 0 0 479.562 5.165 50 5 JKBARN Cc1ccc(CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000012528797 555997547 /nfs/dbraw/zinc/99/75/47/555997547.db2.gz IYGVXQVWZLAYDU-UHFFFAOYSA-N 0 0 495.782 5.715 50 5 JKBARN CC(C)(C)c1ccccc1NC(=O)CSc1nc(-c2cccc([N+](=O)[O-])c2)cn1-c1ccccc1 ZINC000012529034 555998220 /nfs/dbraw/zinc/99/82/20/555998220.db2.gz GUKDUZKPJUYWDU-UHFFFAOYSA-N 0 0 486.597 6.476 50 5 JKBARN O=C(Nc1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1 ZINC000012531742 556001730 /nfs/dbraw/zinc/00/17/30/556001730.db2.gz DZIVHTKMDJWWAG-UHFFFAOYSA-N 0 0 483.490 6.325 50 5 JKBARN C[C@H]1CCCN(c2ccc(C(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)cc2[N+](=O)[O-])C1 ZINC000012532598 556003385 /nfs/dbraw/zinc/00/33/85/556003385.db2.gz DKZBKUMOUBVFED-KRWDZBQOSA-N 0 0 472.570 6.360 50 5 JKBARN Cc1c(Cl)cccc1-c1ccc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)o1 ZINC000015799027 556007419 /nfs/dbraw/zinc/00/74/19/556007419.db2.gz JUMSABYNLVQDIH-UHFFFAOYSA-N 0 0 460.317 5.432 50 5 JKBARN O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000015799313 556007793 /nfs/dbraw/zinc/00/77/93/556007793.db2.gz VINLLAPPWMFFQS-UHFFFAOYSA-N 0 0 469.463 5.094 50 5 JKBARN O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000012537798 556010965 /nfs/dbraw/zinc/01/09/65/556010965.db2.gz FXQJOSXIXMMUCG-UHFFFAOYSA-N 0 0 486.553 5.474 50 5 JKBARN COc1cc(NC(=O)COC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2)c(C)cc1[N+](=O)[O-] ZINC000012542078 556017177 /nfs/dbraw/zinc/01/71/77/556017177.db2.gz MLZDLTBRXLELTI-UDWIEESQSA-N 0 0 498.894 5.427 50 5 JKBARN Cc1c2ccc3ccccc3c2oc1C(=O)O[C@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000012542152 556017188 /nfs/dbraw/zinc/01/71/88/556017188.db2.gz ABTVJSOHYNHRDA-SANMLTNESA-N 0 0 494.503 6.648 50 5 JKBARN Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])ncc1-c1ccc(Cl)cc1 ZINC000012546327 556022325 /nfs/dbraw/zinc/02/23/25/556022325.db2.gz LRQUXOZHBIJVPF-KRWDZBQOSA-N 0 0 492.988 6.529 50 5 JKBARN O=C(c1oc2ccccc2c1CSC1CCCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012546693 556022846 /nfs/dbraw/zinc/02/28/46/556022846.db2.gz DKXUXDKXHKCFHX-UHFFFAOYSA-N 0 0 479.602 5.869 50 5 JKBARN Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc(N2C[C@@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000012546908 556023472 /nfs/dbraw/zinc/02/34/72/556023472.db2.gz KNWXHOQDXDCSDW-BQFCYCMXSA-N 0 0 463.534 5.295 50 5 JKBARN CC(C)CCSc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc1[N+](=O)[O-] ZINC000012549214 556028645 /nfs/dbraw/zinc/02/86/45/556028645.db2.gz KKXFWSBXBPKNSD-QHCPKHFHSA-N 0 0 488.613 6.323 50 5 JKBARN Cc1nc(N2CCCCC2)sc1C(=O)c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000012551720 556033970 /nfs/dbraw/zinc/03/39/70/556033970.db2.gz ASAWXQKTJAEHAB-UHFFFAOYSA-N 0 0 470.982 5.847 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)c1cccc(C(F)(F)F)c1 ZINC000012560869 556053301 /nfs/dbraw/zinc/05/33/01/556053301.db2.gz GDISWTJWXLWEMW-UHFFFAOYSA-N 0 0 487.459 5.936 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000012561979 556055960 /nfs/dbraw/zinc/05/59/60/556055960.db2.gz BKIPMVLCWLIWBZ-UHFFFAOYSA-N 0 0 486.912 5.466 50 5 JKBARN O=C(CNc1ccc(SC(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1SC(F)(F)F ZINC000012564130 556059857 /nfs/dbraw/zinc/05/98/57/556059857.db2.gz IKRGGISHEHGYQX-UHFFFAOYSA-N 0 0 471.404 5.869 50 5 JKBARN CC1CCN(c2ccc(C(=O)O[C@@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000012564736 556060959 /nfs/dbraw/zinc/06/09/59/556060959.db2.gz TWLHSNAIYSFSEB-MUUNZHRXSA-N 0 0 497.551 6.093 50 5 JKBARN Cc1c2c(c(C)n1-c1ccc(C)cc1)[P@@](=O)(Nc1ccc([N+](=O)[O-])cc1)N(c1ccccc1)N=C2 ZINC000012564814 556061196 /nfs/dbraw/zinc/06/11/96/556061196.db2.gz XNRRYRMTRKLAGG-PGUFJCEWSA-N 0 0 485.484 6.095 50 5 JKBARN O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1 ZINC000012565031 556061482 /nfs/dbraw/zinc/06/14/82/556061482.db2.gz SDKSMVWTHGJCFH-UHFFFAOYSA-N 0 0 499.489 6.205 50 5 JKBARN O=C(C1CCCCC1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000015905910 556062929 /nfs/dbraw/zinc/06/29/29/556062929.db2.gz QMJKVBHARGQLNF-GZKUTBNNSA-N 0 0 488.544 6.206 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)NP2(=O)C=C(c3ccccc3)SC(c3ccccc3)=C2)cc1 ZINC000015906013 556063013 /nfs/dbraw/zinc/06/30/13/556063013.db2.gz VEUAXRPUKZBLMR-RCZVLFRGSA-N 0 0 494.509 5.601 50 5 JKBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCc1csc(-c2ccccc2)n1 ZINC000015910897 556064493 /nfs/dbraw/zinc/06/44/93/556064493.db2.gz KNIDETPHVQICKV-LBPRGKRZSA-N 0 0 451.426 5.281 50 5 JKBARN Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 ZINC000012566692 556065054 /nfs/dbraw/zinc/06/50/54/556065054.db2.gz RZIIUUSVWLHGNR-UHFFFAOYSA-N 0 0 493.566 5.768 50 5 JKBARN Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2Cl)c1 ZINC000015912285 556065826 /nfs/dbraw/zinc/06/58/26/556065826.db2.gz IHGLEMFYPPEKSF-UHFFFAOYSA-N 0 0 493.976 5.844 50 5 JKBARN C[C@H](c1ccc(F)cc1)N(C)C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012585772 556083251 /nfs/dbraw/zinc/08/32/51/556083251.db2.gz DEKWIKLSVGVVIY-CQSZACIVSA-N 0 0 453.436 5.189 50 5 JKBARN C[C@@H](c1ccc(F)cc1)N(C)C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012585779 556083397 /nfs/dbraw/zinc/08/33/97/556083397.db2.gz DEKWIKLSVGVVIY-AWEZNQCLSA-N 0 0 453.436 5.189 50 5 JKBARN C[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cccc(OC(=O)c4ccc([N+](=O)[O-])cc4)c2)N3)C1 ZINC000015947499 556085503 /nfs/dbraw/zinc/08/55/03/556085503.db2.gz QYFSIEUQTKLWDM-YEJXKQKISA-N 0 0 463.515 5.429 50 5 JKBARN CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)Cc1coc2cc(OC)ccc12 ZINC000012612460 556091408 /nfs/dbraw/zinc/09/14/08/556091408.db2.gz MMILHKIQYUVRGG-UHFFFAOYSA-N 0 0 480.498 5.436 50 5 JKBARN O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000012621635 556092007 /nfs/dbraw/zinc/09/20/07/556092007.db2.gz WQDFLPVKFUAAKP-UHFFFAOYSA-N 0 0 494.813 5.201 50 5 JKBARN O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000012621629 556092087 /nfs/dbraw/zinc/09/20/87/556092087.db2.gz MPMBXVXBIPMGEC-UHFFFAOYSA-N 0 0 494.813 5.201 50 5 JKBARN Cc1ccc(NC(=O)[C@@H](OC(=O)c2cc3c(s2)CCCC3)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012635075 556094034 /nfs/dbraw/zinc/09/40/34/556094034.db2.gz OMVLHNSVESLTMW-QFIPXVFZSA-N 0 0 450.516 5.380 50 5 JKBARN O=C(c1c(-c2ccc(Cl)cc2)cc2ccccn21)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000012640072 556096114 /nfs/dbraw/zinc/09/61/14/556096114.db2.gz IZVLRBOWGKIPJJ-UHFFFAOYSA-N 0 0 473.960 6.779 50 5 JKBARN Nc1ccc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1[N+](=O)[O-] ZINC000012650082 556098027 /nfs/dbraw/zinc/09/80/27/556098027.db2.gz JQVOLJQDFGTYES-IBGZPJMESA-N 0 0 493.825 5.386 50 5 JKBARN CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)c3ccc(N)c([N+](=O)[O-])c3)cc2)cc1 ZINC000015979532 556098840 /nfs/dbraw/zinc/09/88/40/556098840.db2.gz JXTZNZGYNPAVPE-UHFFFAOYSA-N 0 0 477.517 5.452 50 5 JKBARN Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)c([N+](=O)[O-])c1 ZINC000015981766 556100165 /nfs/dbraw/zinc/10/01/65/556100165.db2.gz LDAQEBJLEQGZKI-UHFFFAOYSA-N 0 0 469.542 5.537 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccccc1C(C)C ZINC000015982282 556100776 /nfs/dbraw/zinc/10/07/76/556100776.db2.gz QSWYWBLNTRWMGP-UHFFFAOYSA-N 0 0 476.558 5.797 50 5 JKBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)cc1 ZINC000012696293 556102593 /nfs/dbraw/zinc/10/25/93/556102593.db2.gz IOVAMBXOZZUVMD-UHFFFAOYSA-N 0 0 462.424 5.513 50 5 JKBARN O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Br)cc2)[C@@H]([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21 ZINC000016035066 556118679 /nfs/dbraw/zinc/11/86/79/556118679.db2.gz TWHRUEBSETZMFV-KIHHCIJBSA-N 0 0 475.342 5.345 50 5 JKBARN O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)C(c1ccccc1)c1ccccc1 ZINC000012857794 556118641 /nfs/dbraw/zinc/11/86/41/556118641.db2.gz SKBUZXZADWWHPQ-UHFFFAOYSA-N 0 0 470.348 5.002 50 5 JKBARN O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Br)cc2)[C@H]([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21 ZINC000016035068 556118717 /nfs/dbraw/zinc/11/87/17/556118717.db2.gz TWHRUEBSETZMFV-KEZOAJOQSA-N 0 0 475.342 5.345 50 5 JKBARN Cc1cc(OCC(=O)O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)ccc1C(C)C ZINC000016044755 556125139 /nfs/dbraw/zinc/12/51/39/556125139.db2.gz CNSBPGKHLDGAKN-RUZDIDTESA-N 0 0 496.947 5.982 50 5 JKBARN CN(Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000024260043 556127828 /nfs/dbraw/zinc/12/78/28/556127828.db2.gz UUBSBXWXFACRGY-UHFFFAOYSA-N 0 0 475.357 5.499 50 5 JKBARN Cc1nc([N+](=O)[O-])c(Sc2nnc(SCc3ccccc3)s2)n1Cc1ccccc1 ZINC000012911645 556130745 /nfs/dbraw/zinc/13/07/45/556130745.db2.gz FTGZCZMVAHGSEN-UHFFFAOYSA-N 0 0 455.590 5.443 50 5 JKBARN C[C@H](S[C@H]1N=NC(c2ccccc2[N+](=O)[O-])=N1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl ZINC000016322388 556135406 /nfs/dbraw/zinc/13/54/06/556135406.db2.gz WQBJTRFJCDYPBT-WNWIJWBNSA-N 0 0 472.741 5.811 50 5 JKBARN C[C@@H](S[C@@H]1N=NC(c2ccccc2[N+](=O)[O-])=N1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl ZINC000016322382 556135409 /nfs/dbraw/zinc/13/54/09/556135409.db2.gz WQBJTRFJCDYPBT-RBHXEPJQSA-N 0 0 472.741 5.811 50 5 JKBARN C[C@@H](S[C@H]1N=NC(c2ccccc2[N+](=O)[O-])=N1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl ZINC000016322386 556135440 /nfs/dbraw/zinc/13/54/40/556135440.db2.gz WQBJTRFJCDYPBT-CQLKUDPESA-N 0 0 472.741 5.811 50 5 JKBARN COc1ccccc1[C@@H]1[C@H](C(=O)Nc2cc([N+](=O)[O-])c(F)cc2F)CCC(=O)N1c1ccc(C)cc1 ZINC000012925846 556144054 /nfs/dbraw/zinc/14/40/54/556144054.db2.gz YWMBFDMJCZFNFD-IQGLISFBSA-N 0 0 495.482 5.313 50 5 JKBARN COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC ZINC000016671721 556150118 /nfs/dbraw/zinc/15/01/18/556150118.db2.gz CLCNUKNMMWZQBK-HXUWFJFHSA-N 0 0 492.582 6.153 50 5 JKBARN C[C@@H]1C[C@@H]1c1ccc(CN(C)C(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000024771649 556153801 /nfs/dbraw/zinc/15/38/01/556153801.db2.gz LIEUSZGAMFPWDU-KUHUBIRLSA-N 0 0 467.909 5.489 50 5 JKBARN Cc1ccc(Sc2ccc(COC(=O)Nc3cccc(C(F)(F)F)c3)cc2[N+](=O)[O-])cc1 ZINC000012955159 556161384 /nfs/dbraw/zinc/16/13/84/556161384.db2.gz ZFGAOPLRHUNGSB-UHFFFAOYSA-N 0 0 462.449 6.822 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000025023585 556172618 /nfs/dbraw/zinc/17/26/18/556172618.db2.gz WSLALUCWQBIUQK-GOSISDBHSA-N 0 0 453.567 5.171 50 5 JKBARN COc1ccc(NC(=O)c2nnc(CSc3nc4ccccc4c4nc5ccccc5n43)s2)cc1 ZINC000025057743 556176441 /nfs/dbraw/zinc/17/64/41/556176441.db2.gz NPYFWBYMVVHRQO-UHFFFAOYSA-N 0 0 498.593 5.440 50 5 JKBARN Cc1csc(Sc2ccc(C(=O)Nc3ccc(Br)cc3F)cc2[N+](=O)[O-])n1 ZINC000012998268 556190998 /nfs/dbraw/zinc/19/09/98/556190998.db2.gz FIJKYRHIIXDWST-UHFFFAOYSA-N 0 0 468.329 5.665 50 5 JKBARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C)c2)c1NC(=O)c1ccc([N+](=O)[O-])o1 ZINC000025151062 556191723 /nfs/dbraw/zinc/19/17/23/556191723.db2.gz YEJYGFLWBXNXEY-UHFFFAOYSA-N 0 0 490.516 5.592 50 5 JKBARN Cc1ccccc1-c1ccc(-n2cncc2C(=O)N(C)Cc2c3ccccc3cc3ccccc32)cc1 ZINC000025165441 556201549 /nfs/dbraw/zinc/20/15/49/556201549.db2.gz PHMSDYQTBXOMBV-UHFFFAOYSA-N 0 0 481.599 7.426 50 5 JKBARN Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc32)cc1[N+](=O)[O-] ZINC000025390528 556212115 /nfs/dbraw/zinc/21/21/15/556212115.db2.gz MQQBUFDQFNMZFB-UHFFFAOYSA-N 0 0 481.917 5.629 50 5 JKBARN Cc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)CCCCC4)cc1C ZINC000017053315 556213912 /nfs/dbraw/zinc/21/39/12/556213912.db2.gz AIWXIYHRAVOQQT-UHFFFAOYSA-N 0 0 475.570 5.056 50 5 JKBARN CCCCCCn1c2ccccc2nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000025422676 556214351 /nfs/dbraw/zinc/21/43/51/556214351.db2.gz VWOVKJCIHHMUFZ-UHFFFAOYSA-N 0 0 480.512 6.274 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c1 ZINC000025577055 556223493 /nfs/dbraw/zinc/22/34/93/556223493.db2.gz VSKQRNGGDJUYNI-RSXGOPAZSA-N 0 0 455.901 6.644 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000025577576 556223769 /nfs/dbraw/zinc/22/37/69/556223769.db2.gz XLPSVOPLKSHQQR-AOYPEHQESA-N 0 0 490.346 7.297 50 5 JKBARN COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000025581980 556225504 /nfs/dbraw/zinc/22/55/04/556225504.db2.gz UXGJPSQAYOKHKS-FYYLOGMGSA-N 0 0 480.318 5.608 50 5 JKBARN Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000025869081 556237668 /nfs/dbraw/zinc/23/76/68/556237668.db2.gz SAAHVSKOBPLIHA-FYYLOGMGSA-N 0 0 464.319 5.908 50 5 JKBARN O=C(NCCn1cc(SCc2ccc([N+](=O)[O-])cc2)c2ccccc21)c1c(F)cccc1F ZINC000017200945 556240087 /nfs/dbraw/zinc/24/00/87/556240087.db2.gz ZIPIZWDXAOWJKH-UHFFFAOYSA-N 0 0 467.497 5.550 50 5 JKBARN C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1 ZINC000013058624 556254170 /nfs/dbraw/zinc/25/41/70/556254170.db2.gz AZFPGVXTWWRGIA-PMACEKPBSA-N 0 0 499.563 5.472 50 5 JKBARN CC1=C(C(=O)OCC(C)C)C(c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(C(=O)OCC(C)C)=C(C)N1 ZINC000026964395 556266860 /nfs/dbraw/zinc/26/68/60/556266860.db2.gz JBWXOVZBEFKJBD-UHFFFAOYSA-N 0 0 496.560 5.488 50 5 JKBARN O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(Cl)cc1C(F)(F)F ZINC000013074581 556275455 /nfs/dbraw/zinc/27/54/55/556275455.db2.gz WUFZUOQQCGZLAX-UHFFFAOYSA-N 0 0 468.771 5.323 50 5 JKBARN O=C1c2cc(-c3[nH]c(-c4cccc([N+](=O)[O-])c4)nc3-c3ccccc3)ccc2-c2ccc([N+](=O)[O-])cc21 ZINC000013081142 556278482 /nfs/dbraw/zinc/27/84/82/556278482.db2.gz QLSAXYITFFHZGZ-UHFFFAOYSA-N 0 0 488.459 6.439 50 5 JKBARN CC(C)(C)c1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Br)ccc3o2)cc1 ZINC000027500801 556281335 /nfs/dbraw/zinc/28/13/35/556281335.db2.gz IVPNEGRTOHCCSI-UHFFFAOYSA-N 0 0 494.345 6.715 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3cc([N+](=O)[O-])ccc3Br)c2)cc1 ZINC000027500861 556281862 /nfs/dbraw/zinc/28/18/62/556281862.db2.gz BXGNDBROAFKPGP-UHFFFAOYSA-N 0 0 496.361 6.159 50 5 JKBARN O=C1OC(C=Cc2cccc([N+](=O)[O-])c2)=NC1=CNc1ccc(Br)cc1Br ZINC000027519257 556282413 /nfs/dbraw/zinc/28/24/13/556282413.db2.gz OYELSVIJXCFISR-LVVPDBGKSA-N 0 0 493.111 5.042 50 5 JKBARN COc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)cc1[N+](=O)[O-] ZINC000027520314 556283328 /nfs/dbraw/zinc/28/33/28/556283328.db2.gz AKOMURBVWSFGNO-UHFFFAOYSA-N 0 0 458.257 5.971 50 5 JKBARN CCCCc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000027521141 556284200 /nfs/dbraw/zinc/28/42/00/556284200.db2.gz MBLDUHPJNABQOO-HAHDFKILSA-N 0 0 495.938 6.140 50 5 JKBARN Cc1cc2nc(-c3ccc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3O)oc2c(C)c1 ZINC000027521435 556284517 /nfs/dbraw/zinc/28/45/17/556284517.db2.gz OAVKOXOTVJAQOC-UHFFFAOYSA-N 0 0 469.453 6.238 50 5 JKBARN COc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Cl)cc1Cl ZINC000027521554 556284696 /nfs/dbraw/zinc/28/46/96/556284696.db2.gz YZJKAMKTOQSIDX-UDWIEESQSA-N 0 0 486.311 5.320 50 5 JKBARN Cc1cccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(C)cc2Br)c1 ZINC000027521834 556285136 /nfs/dbraw/zinc/28/51/36/556285136.db2.gz QTYNZVAUUAZTTQ-HMAPJEAMSA-N 0 0 494.345 5.384 50 5 JKBARN O=C(Nc1ccccc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000027521922 556285359 /nfs/dbraw/zinc/28/53/59/556285359.db2.gz BAVPQQRZJZNIQN-JAIQZWGSSA-N 0 0 474.275 5.450 50 5 JKBARN Cc1ccc(Cl)cc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1F ZINC000027522103 556285721 /nfs/dbraw/zinc/28/57/21/556285721.db2.gz SHDSQWLUWZOPDX-MTJSOVHGSA-N 0 0 453.857 5.105 50 5 JKBARN Cc1cc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)ccc1Br ZINC000027522188 556285754 /nfs/dbraw/zinc/28/57/54/556285754.db2.gz JZWQGVIFKBRAQM-PDGQHHTCSA-N 0 0 486.347 5.137 50 5 JKBARN COc1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000018092278 556286594 /nfs/dbraw/zinc/28/65/94/556286594.db2.gz SULSCULUKUIEES-UHFFFAOYSA-N 0 0 481.892 5.428 50 5 JKBARN COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc([N+](=O)[O-])cc5C)o4)cc3n2)cc1 ZINC000027522860 556286942 /nfs/dbraw/zinc/28/69/42/556286942.db2.gz HBHRGDKKTRGLEX-UHFFFAOYSA-N 0 0 469.457 5.158 50 5 JKBARN CC(C)[C@H](NC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCCO2 ZINC000013095979 556289373 /nfs/dbraw/zinc/28/93/73/556289373.db2.gz NAQJMOLPUROWDZ-VWLOTQADSA-N 0 0 496.560 6.174 50 5 JKBARN Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3n2)cc1 ZINC000027528342 556290202 /nfs/dbraw/zinc/29/02/02/556290202.db2.gz NZXWLTZXCJFQPH-UHFFFAOYSA-N 0 0 453.458 5.458 50 5 JKBARN O=[N+]([O-])c1cc(Nc2ncnc3sc4c(c32)CCCC4)cc(Oc2ccc(F)cc2F)c1 ZINC000027534151 556293936 /nfs/dbraw/zinc/29/39/36/556293936.db2.gz YLIRQSMILKSVAK-UHFFFAOYSA-N 0 0 454.458 6.292 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000018167527 556297307 /nfs/dbraw/zinc/29/73/07/556297307.db2.gz KHIKRHXUAYKXPT-DSNGMDLFSA-N 0 0 499.454 5.045 50 5 JKBARN Cc1nn(Cc2ccccc2)c2c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)nn(Cc3ccccc3)c1O2 ZINC000018197006 556303704 /nfs/dbraw/zinc/30/37/04/556303704.db2.gz LVCMVRZJJMJASW-UHFFFAOYSA-N 0 0 491.551 5.987 50 5 JKBARN O=C(O/C(=C/c1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1)c1ccccc1)c1ccccc1 ZINC000013109070 556307226 /nfs/dbraw/zinc/30/72/26/556307226.db2.gz MQLWDJOXZZXCTQ-LGUFXXKBSA-N 0 0 461.477 6.289 50 5 JKBARN CC(C)CN(CC(C)C)C(=O)COC(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000013109624 556308982 /nfs/dbraw/zinc/30/89/82/556308982.db2.gz MSVYZJJGHDPLSL-UHFFFAOYSA-N 0 0 478.998 5.697 50 5 JKBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCc2cn3cc(Cl)ccc3n2)n1 ZINC000013109949 556310446 /nfs/dbraw/zinc/31/04/46/556310446.db2.gz YDPVWEKPRIVNOM-UHFFFAOYSA-N 0 0 460.924 5.169 50 5 JKBARN Cc1nn(CCCC(=O)Nc2cc(Oc3ccc4c(c3)CCC4)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-] ZINC000018210032 556310913 /nfs/dbraw/zinc/31/09/13/556310913.db2.gz FYTHCEORQKLFJP-UHFFFAOYSA-N 0 0 479.493 5.016 50 5 JKBARN CC(C)(C)[P@](=Nc1ccc([N+](=O)[O-])cc1)(Nc1cccc(C(F)(F)F)c1)c1ccncc1 ZINC000013114376 556319087 /nfs/dbraw/zinc/31/90/87/556319087.db2.gz QBYXDZPEMPQMPU-JGCGQSQUSA-N 0 0 462.412 6.992 50 5 JKBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1)c1c[nH]c2ccccc12 ZINC000013117745 556329169 /nfs/dbraw/zinc/32/91/69/556329169.db2.gz KYGNTWUEEZBUMG-UHFFFAOYSA-N 0 0 497.551 5.575 50 5 JKBARN C[C@H]1CCCN(c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2[N+](=O)[O-])C1 ZINC000013117984 556330232 /nfs/dbraw/zinc/33/02/32/556330232.db2.gz URIBUXMQYPNKGP-KRWDZBQOSA-N 0 0 455.518 5.627 50 5 JKBARN O=C(Nc1ccc2ccccc2c1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Cl ZINC000028313187 556331504 /nfs/dbraw/zinc/33/15/04/556331504.db2.gz JRCAYJVPYCHFFL-BUVRLJJBSA-N 0 0 471.900 5.811 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2ccccc2nc2c1C[C@H](C(C)(C)C)CC2 ZINC000013129062 556350727 /nfs/dbraw/zinc/35/07/27/556350727.db2.gz MSPIKEIZRKBLBR-MRXNPFEDSA-N 0 0 491.544 5.098 50 5 JKBARN Cc1ccc(NS(=O)(=O)c2ccc(SC/C=C/c3ccccc3)c([N+](=O)[O-])c2)c(C)c1 ZINC000013129439 556352413 /nfs/dbraw/zinc/35/24/13/556352413.db2.gz ABTPQOVPOOANKO-RMKNXTFCSA-N 0 0 454.573 5.818 50 5 JKBARN O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000013129648 556353640 /nfs/dbraw/zinc/35/36/40/556353640.db2.gz UKENJHXOWPKURE-UHFFFAOYSA-N 0 0 486.871 5.870 50 5 JKBARN Cc1cc(C)c(NC(=O)CCCOC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)c(C)c1 ZINC000013130396 556355544 /nfs/dbraw/zinc/35/55/44/556355544.db2.gz ORPTYXKQKDDBOU-KRWDZBQOSA-N 0 0 467.566 5.332 50 5 JKBARN Cc1cc(C(C)(C)C)cc(C)c1COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000013131256 556357198 /nfs/dbraw/zinc/35/71/98/556357198.db2.gz PHYRKNOFBKDABI-UHFFFAOYSA-N 0 0 479.960 6.751 50 5 JKBARN O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000013132170 556358886 /nfs/dbraw/zinc/35/88/86/556358886.db2.gz BAFHENNHILXSEQ-UHFFFAOYSA-N 0 0 491.400 6.640 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccccc2)=C(C)N1 ZINC000019640208 556359425 /nfs/dbraw/zinc/35/94/25/556359425.db2.gz OCQBPPDGVADKGE-UHFFFAOYSA-N 0 0 468.513 5.107 50 5 JKBARN Cc1cc(C)c(NC(=O)CCCOC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000013134591 556364027 /nfs/dbraw/zinc/36/40/27/556364027.db2.gz LBIJINNKWFLJNP-UHFFFAOYSA-N 0 0 467.566 5.332 50 5 JKBARN O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc21)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000013137267 556368132 /nfs/dbraw/zinc/36/81/32/556368132.db2.gz CNUDJODZWMFVBF-UHFFFAOYSA-N 0 0 452.442 5.214 50 5 JKBARN Cc1ccc(-c2csc3ncn(CCC(=O)N(C)Cc4cc([N+](=O)[O-])ccc4Cl)c(=O)c23)cc1 ZINC000032868872 556516702 /nfs/dbraw/zinc/51/67/02/556516702.db2.gz MSXQTHGVXPRPSE-UHFFFAOYSA-N 0 0 496.976 5.044 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N[C@@H](c1cc2ccccc2o1)c1ccccc1 ZINC000032888516 556523181 /nfs/dbraw/zinc/52/31/81/556523181.db2.gz SHHJSULONPRKRY-GDLZYMKVSA-N 0 0 458.517 5.807 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)n1 ZINC000008455409 562939486 /nfs/dbraw/zinc/93/94/86/562939486.db2.gz SKOXSGNLZJALPP-HMQXFQBYSA-N 0 0 467.576 5.371 50 5 JKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)N1c3ccccc3NC(=O)C1=N2 ZINC000008687424 562953394 /nfs/dbraw/zinc/95/33/94/562953394.db2.gz SZWAKOQULGKTKX-JOCHJYFZSA-N 0 0 450.458 5.330 50 5 JKBARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]3CSCN3[C@@]23C(=O)Nc2ccc(C)cc23)cc1 ZINC000036316833 563125797 /nfs/dbraw/zinc/12/57/97/563125797.db2.gz DCAZCKMMEAPQGQ-HQQJGFCBSA-N 0 0 499.592 5.030 50 5 JKBARN CN1c2ccccc2C(C)(C)C1=C(Sc1ccccc1[N+](=O)[O-])Sc1ccccc1[N+](=O)[O-] ZINC000054172959 569589418 /nfs/dbraw/zinc/58/94/18/569589418.db2.gz UELKLZWEOQFUCI-UHFFFAOYSA-N 0 0 479.583 6.583 50 5 JKBARN O=C1c2cc(-c3[nH]c(-c4ccc(Cl)cc4)nc3-c3ccccc3)ccc2-c2ccc([N+](=O)[O-])cc21 ZINC000008462505 569591827 /nfs/dbraw/zinc/59/18/27/569591827.db2.gz DHRNZZLOYOAZQK-UHFFFAOYSA-N 0 0 477.907 7.184 50 5 JKBARN Cc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3cccc(Cl)c3n2)cc1 ZINC000008722017 569598743 /nfs/dbraw/zinc/59/87/43/569598743.db2.gz MBOOSDZZPCTCTE-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN COc1ccc(-c2cc(NC(=O)Cn3ccc4cc([N+](=O)[O-])ccc43)ccc2OC(F)F)cc1 ZINC000058023006 569601863 /nfs/dbraw/zinc/60/18/63/569601863.db2.gz WPAXEJGBVTVEBC-UHFFFAOYSA-N 0 0 467.428 5.465 50 5 JKBARN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)Cn1nc(-c2ccc3c(c2)OCO3)n(-c2ccccc2)c1=S ZINC000062275150 569610653 /nfs/dbraw/zinc/61/06/53/569610653.db2.gz PASXSDMDCAHPQR-QGZVFWFLSA-N 0 0 489.557 5.358 50 5 JKBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1NCc1cc(-c2ccccc2)on1 ZINC000062613837 569613270 /nfs/dbraw/zinc/61/32/70/569613270.db2.gz WWOBHXFHFFJRLZ-UHFFFAOYSA-N 0 0 484.921 5.316 50 5 JKBARN O=[N+]([O-])c1cc(CN2CCN(c3cccc(Cl)c3)CC2)ccc1Sc1ccc(Cl)cc1 ZINC000063111067 569615105 /nfs/dbraw/zinc/61/51/05/569615105.db2.gz MEOIDRCXAVJIBY-UHFFFAOYSA-N 0 0 474.413 6.375 50 5 JKBARN CC(C)CN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000033786803 569635017 /nfs/dbraw/zinc/63/50/17/569635017.db2.gz WZMBGKGBTPHZPH-UHFFFAOYSA-N 0 0 497.979 5.211 50 5 JKBARN O=C(c1ccco1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000034107887 569639550 /nfs/dbraw/zinc/63/95/50/569639550.db2.gz ODAXEJLETUYBIE-BPGOTMFJSA-N 0 0 472.457 5.533 50 5 JKBARN COc1ccccc1C(=O)N(c1ccc(C)cc1)C1CCN(Cc2ccccc2[N+](=O)[O-])CC1 ZINC000034675650 569641125 /nfs/dbraw/zinc/64/11/25/569641125.db2.gz DQFJQRSMHTVJJL-UHFFFAOYSA-N 0 0 459.546 5.223 50 5 JKBARN Cc1ccc(N(C(=O)c2ccco2)C2CCN(Cc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000034683277 569644388 /nfs/dbraw/zinc/64/43/88/569644388.db2.gz APSFAOPXYJAIID-UHFFFAOYSA-N 0 0 453.926 5.461 50 5 JKBARN COc1cccc(N(C(=O)c2ccccc2)C2CCN(Cc3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000034683606 569644541 /nfs/dbraw/zinc/64/45/41/569644541.db2.gz MNUXTSIISQDNTO-UHFFFAOYSA-N 0 0 479.964 5.568 50 5 JKBARN CC[C@H](C)N(CC(=O)N(Cc1sccc1C)Cc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034714220 569651556 /nfs/dbraw/zinc/65/15/56/569651556.db2.gz JSKXJKIHRQODKS-FQEVSTJZSA-N 0 0 479.602 5.434 50 5 JKBARN Cc1cc(C)cc(CN2CCCN(c3ccc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)C2=O)c1 ZINC000034734804 569653726 /nfs/dbraw/zinc/65/37/26/569653726.db2.gz IPTGQFWRNAZSCK-UHFFFAOYSA-N 0 0 472.545 5.605 50 5 JKBARN Cc1ccc(N2CCCN(Cc3ccccc3F)C2=O)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000034735689 569654003 /nfs/dbraw/zinc/65/40/03/569654003.db2.gz ZCBBTKGFXOFCMB-UHFFFAOYSA-N 0 0 476.508 5.435 50 5 JKBARN Cc1ccc(CN2CCCN(c3ccc(C)cc3NC(=O)c3ccc(C)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000034735842 569654078 /nfs/dbraw/zinc/65/40/78/569654078.db2.gz HJWLRBBFSMHGPZ-UHFFFAOYSA-N 0 0 472.545 5.605 50 5 JKBARN Cc1cc(Oc2nc(N3CCC(C)CC3)nc3c2CN(Cc2cccc([N+](=O)[O-])c2)CC3)ccc1F ZINC000034755542 569655885 /nfs/dbraw/zinc/65/58/85/569655885.db2.gz WTKTYOPAKAPMJO-UHFFFAOYSA-N 0 0 491.567 5.419 50 5 JKBARN CCCc1ccccc1N1C(=O)CS[C@H]1c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000034796979 569660885 /nfs/dbraw/zinc/66/08/85/569660885.db2.gz UYQIFQIZXOMCBU-VWLOTQADSA-N 0 0 461.543 5.578 50 5 JKBARN CC(C)c1ccccc1N1C(=O)CS[C@@H]1c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000034797014 569660953 /nfs/dbraw/zinc/66/09/53/569660953.db2.gz IHTJCPDQPAXAKQ-RUZDIDTESA-N 0 0 461.543 5.749 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCC[C@H]1c1nc2cc(-c3ccccc3C(F)(F)F)ccc2o1 ZINC000034908886 569671282 /nfs/dbraw/zinc/67/12/82/569671282.db2.gz WCMOBLAHSBRKQD-NRFANRHFSA-N 0 0 496.445 6.791 50 5 JKBARN CCCN(Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1N(C)C)C(=O)c1ccc(F)cc1 ZINC000034921609 569672477 /nfs/dbraw/zinc/67/24/77/569672477.db2.gz QQAUWMMCAWBSBI-UHFFFAOYSA-N 0 0 478.524 5.105 50 5 JKBARN CC[C@@H](C)N(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000035375283 569684453 /nfs/dbraw/zinc/68/44/53/569684453.db2.gz GFJYCTLLAXGWOM-GOSISDBHSA-N 0 0 483.565 5.265 50 5 JKBARN CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nc(-c3ccccc3)cc2N1 ZINC000072332712 569703065 /nfs/dbraw/zinc/70/30/65/569703065.db2.gz YYYDZZWISNZRCY-RUZDIDTESA-N 0 0 485.931 6.039 50 5 JKBARN CCCCCNC(=O)N1CC[C@H](CN(Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000073242649 569704257 /nfs/dbraw/zinc/70/42/57/569704257.db2.gz PPUYOYQTTWJTIU-LJQANCHMSA-N 0 0 479.046 5.534 50 5 in-vivo JKBARN COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3C)cc1)=NCC2 ZINC000035623014 569705578 /nfs/dbraw/zinc/70/55/78/569705578.db2.gz DIKHCPSMIFSZKZ-UHFFFAOYSA-N 0 0 474.517 5.152 50 5 JKBARN COCc1cc(C)nc2sc(C(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)c(N)c21 ZINC000078546899 569706294 /nfs/dbraw/zinc/70/62/94/569706294.db2.gz ZXBSLEGESKKQEK-UHFFFAOYSA-N 0 0 457.895 5.386 50 5 JKBARN C[C@H](CC(=O)NCCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1)CC(C)(C)C ZINC000035688167 569706955 /nfs/dbraw/zinc/70/69/55/569706955.db2.gz BQVZKBKVNDKOMP-GOSISDBHSA-N 0 0 484.553 5.119 50 5 JKBARN CC(C)Oc1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCC2)cc1 ZINC000079190078 569707149 /nfs/dbraw/zinc/70/71/49/569707149.db2.gz WOZQBNMLZNVDAK-UHFFFAOYSA-N 0 0 471.557 6.679 50 5 biogenic JKBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCCC2)ccc1O ZINC000079190357 569707163 /nfs/dbraw/zinc/70/71/63/569707163.db2.gz CNRJINSBNNEETR-UHFFFAOYSA-N 0 0 473.529 5.996 50 5 biogenic JKBARN COc1ccc(-c2c3oc4c(ccc(O)c4C)c3nc3c2c(=O)[nH]n3C2CCCC2)c(OC)c1OC ZINC000079485808 569707430 /nfs/dbraw/zinc/70/74/30/569707430.db2.gz BVWZXWIUGJVLQA-UHFFFAOYSA-N 0 0 489.528 5.858 50 5 JKBARN O=C(NCCc1ccccc1)c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1N1CCCC1 ZINC000035708957 569707666 /nfs/dbraw/zinc/70/76/66/569707666.db2.gz GZVLKLQJBAQENR-UHFFFAOYSA-N 0 0 492.963 5.073 50 5 JKBARN Cc1cccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)C(C)C)CC4)n3c2)c1 ZINC000085410159 569710573 /nfs/dbraw/zinc/71/05/73/569710573.db2.gz HYYCMSABBYCHHM-UHFFFAOYSA-N 0 0 497.599 5.185 50 5 JKBARN CCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000035807319 569711606 /nfs/dbraw/zinc/71/16/06/569711606.db2.gz FRTMARIDGDJOHU-UHFFFAOYSA-N 0 0 497.433 5.512 50 5 JKBARN CCn1cc([C@H](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccc(C)cc2)c2ccccc21 ZINC000035872136 569719214 /nfs/dbraw/zinc/71/92/14/569719214.db2.gz GZIJGEQILHJFBN-HHHXNRCGSA-N 0 0 496.611 5.749 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NC1CCCCC1 ZINC000035872485 569719311 /nfs/dbraw/zinc/71/93/11/569719311.db2.gz KLQRIFXBYQNDHA-SANMLTNESA-N 0 0 481.596 6.569 50 5 JKBARN CC(C)CNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872480 569719315 /nfs/dbraw/zinc/71/93/15/569719315.db2.gz DCJCQGVPGSJTDC-XMMPIXPASA-N 0 0 455.558 5.892 50 5 JKBARN COCCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872523 569719468 /nfs/dbraw/zinc/71/94/68/569719468.db2.gz WSLAMSJYDHCBMU-DEOSSOPVSA-N 0 0 471.557 5.273 50 5 JKBARN CC[C@@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872562 569719469 /nfs/dbraw/zinc/71/94/69/569719469.db2.gz CSUOOUBIWZGCLX-NTKDMRAZSA-N 0 0 473.548 6.174 50 5 JKBARN CC[C@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872561 569719483 /nfs/dbraw/zinc/71/94/83/569719483.db2.gz CSUOOUBIWZGCLX-CYFREDJKSA-N 0 0 473.548 6.174 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NC1CCCCC1 ZINC000035872486 569719488 /nfs/dbraw/zinc/71/94/88/569719488.db2.gz KLQRIFXBYQNDHA-AREMUKBSSA-N 0 0 481.596 6.569 50 5 JKBARN CCN(CC)C(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872502 569719490 /nfs/dbraw/zinc/71/94/90/569719490.db2.gz WYQWOTYWVJKNSP-XMMPIXPASA-N 0 0 455.558 5.988 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NCc1ccccc1 ZINC000035872496 569719496 /nfs/dbraw/zinc/71/94/96/569719496.db2.gz AEGJSHGGVDSDHO-HHHXNRCGSA-N 0 0 489.575 6.436 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NC1CCCCC1 ZINC000035872559 569719497 /nfs/dbraw/zinc/71/94/97/569719497.db2.gz WNHYPAWCZPDEHK-AREMUKBSSA-N 0 0 499.586 6.708 50 5 JKBARN CCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872574 569719565 /nfs/dbraw/zinc/71/95/65/569719565.db2.gz OHALPKGVUAVDDO-QHCPKHFHSA-N 0 0 459.521 5.785 50 5 JKBARN CCCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872614 569719578 /nfs/dbraw/zinc/71/95/78/569719578.db2.gz YCKLQCWVOFEYKN-DEOSSOPVSA-N 0 0 473.548 6.175 50 5 JKBARN CCCCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872687 569719586 /nfs/dbraw/zinc/71/95/86/569719586.db2.gz BARDCOKCZIYIQR-RUZDIDTESA-N 0 0 487.575 6.565 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)N1CCCC1 ZINC000035872618 569719609 /nfs/dbraw/zinc/71/96/09/569719609.db2.gz ASMOVHJFZFHXGZ-DEOSSOPVSA-N 0 0 471.532 5.881 50 5 JKBARN CCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872575 569719619 /nfs/dbraw/zinc/71/96/19/569719619.db2.gz OHALPKGVUAVDDO-HSZRJFAPSA-N 0 0 459.521 5.785 50 5 JKBARN CC[C@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN([C@H]2CCCc3ccccc32)C1=O ZINC000035882747 569719852 /nfs/dbraw/zinc/71/98/52/569719852.db2.gz VLWQLUXXXVROQR-LOSJGSFVSA-N 0 0 485.540 5.424 50 5 JKBARN CC[C@@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN(Cc2ccc(Cl)cc2)C1=O ZINC000035885208 569720390 /nfs/dbraw/zinc/72/03/90/569720390.db2.gz JBYGQBZCVBGYTJ-QFIPXVFZSA-N 0 0 479.920 5.200 50 5 JKBARN Cc1ccc([C@H](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2cn(C)c3ccccc23)cc1 ZINC000035891645 569722154 /nfs/dbraw/zinc/72/21/54/569722154.db2.gz WTQRPNCTAMYJNK-SANMLTNESA-N 0 0 482.584 5.266 50 5 JKBARN CC[C@@H](C)c1nc2sc3c(c2c(N2CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC2)n1)CCCCC3 ZINC000035892339 569722386 /nfs/dbraw/zinc/72/23/86/569722386.db2.gz DZEXQWIGNXKKCH-QGZVFWFLSA-N 0 0 493.633 5.344 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1Nc1ccc2c3c1cccc3C(=O)N(c1ccc(O)cc1)C2=O ZINC000095471118 569723304 /nfs/dbraw/zinc/72/33/04/569723304.db2.gz NABLXHLREHARKJ-UHFFFAOYSA-N 0 0 455.426 5.006 50 5 JKBARN CC(C)c1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000035910432 569725678 /nfs/dbraw/zinc/72/56/78/569725678.db2.gz AUGRAMMSCFWGRP-RUZDIDTESA-N 0 0 461.543 5.749 50 5 JKBARN Cc1ccc(C(=O)Nc2cccc([C@H]3SCC(=O)N3c3ccc(C(C)C)cc3)c2)cc1[N+](=O)[O-] ZINC000035910471 569725839 /nfs/dbraw/zinc/72/58/39/569725839.db2.gz ATPLWUCHJFRAIX-AREMUKBSSA-N 0 0 475.570 6.058 50 5 JKBARN COc1ccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc1 ZINC000035910909 569726106 /nfs/dbraw/zinc/72/61/06/569726106.db2.gz PBXYWZSBXQYYCU-QHCPKHFHSA-N 0 0 483.933 5.288 50 5 JKBARN CCc1ccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1 ZINC000035912433 569727539 /nfs/dbraw/zinc/72/75/39/569727539.db2.gz ZCBGJHOAYQDQBI-VWLOTQADSA-N 0 0 461.543 5.497 50 5 JKBARN CCOc1ccccc1N1C(=O)CS[C@@H]1c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000035924900 569728425 /nfs/dbraw/zinc/72/84/25/569728425.db2.gz SLODYJFPEWSCID-XMMPIXPASA-N 0 0 463.515 5.024 50 5 JKBARN CCOc1ccccc1N1C(=O)CS[C@H]1c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000035924901 569728446 /nfs/dbraw/zinc/72/84/46/569728446.db2.gz ZVIZUQISCHBSLQ-DEOSSOPVSA-N 0 0 463.515 5.024 50 5 JKBARN CCOc1ccccc1N1C(=O)CS[C@@H]1c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000035924948 569728536 /nfs/dbraw/zinc/72/85/36/569728536.db2.gz MKUBIOCPXNAHSU-XMMPIXPASA-N 0 0 497.960 5.678 50 5 JKBARN CC(C)(C)c1ccc([C@H](O)CCC[N+]2([O-])CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000095909199 569729432 /nfs/dbraw/zinc/72/94/32/569729432.db2.gz CFDFVVYPNXXEDN-YAPMYUJQSA-N 0 0 487.684 6.458 50 5 JKBARN Cc1ccc(F)c(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1 ZINC000035928039 569730782 /nfs/dbraw/zinc/73/07/82/569730782.db2.gz OYNPUHDUURZKIX-HSZRJFAPSA-N 0 0 451.479 5.073 50 5 JKBARN CC(C)(C)c1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000035928151 569730943 /nfs/dbraw/zinc/73/09/43/569730943.db2.gz UOLDGGZWUNBHFJ-RUZDIDTESA-N 0 0 475.570 5.923 50 5 JKBARN Cc1c(Sc2ccccc2[N+](=O)[O-])c2ccccn2c1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000096022782 569731867 /nfs/dbraw/zinc/73/18/67/569731867.db2.gz ULVBZNJPVCDMSU-UHFFFAOYSA-N 0 0 478.442 5.355 50 5 JKBARN CC(C)n1ncc2c1nc1c3ccc(O)cc3oc1c2-c1cc2cccc3c2n(c1=O)CCC3 ZINC000096115373 569734412 /nfs/dbraw/zinc/73/44/12/569734412.db2.gz PLKAPODXNURMEH-UHFFFAOYSA-N 0 0 450.498 5.545 50 5 biogenic JKBARN Cc1c2oc3c(nc4c(cnn4C(C)C)c3-c3cc4cc5c(cc4[nH]c3=O)OCO5)c2ccc1O ZINC000096115334 569734552 /nfs/dbraw/zinc/73/45/52/569734552.db2.gz LWTMTOUWLSBGHO-UHFFFAOYSA-N 0 0 468.469 5.163 50 5 biogenic JKBARN COCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1Cl ZINC000096277769 569739932 /nfs/dbraw/zinc/73/99/32/569739932.db2.gz XILVUVXITBEXRF-QFIPXVFZSA-N 0 0 491.975 5.536 50 5 JKBARN Cc1ccc([P@](/C=C2\N(C)c3ccccc3C2(C)C)(=Nc2cc([N+](=O)[O-])ccc2C)N(C)C)o1 ZINC000096399327 569740333 /nfs/dbraw/zinc/74/03/33/569740333.db2.gz JBFQPNFHSWSSTH-ALKKGNDLSA-N 0 0 478.533 6.708 50 5 JKBARN CCOP(=O)(OCC)[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1coc2cc(C)c(Cl)cc2c1=O ZINC000096582264 569741910 /nfs/dbraw/zinc/74/19/10/569741910.db2.gz VZQPIFSCXVMKKB-OAQYLSRUSA-N 0 0 480.841 6.040 50 5 JKBARN Cc1ccc2nc3c4c(c2c1)-c1ccccc1C(=O)c4c(N1CCCCC1)c(Cl)c3N1CCCCC1 ZINC000096582178 569741938 /nfs/dbraw/zinc/74/19/38/569741938.db2.gz CWCSUPJMTMQFGP-UHFFFAOYSA-N 0 0 496.054 7.542 50 5 JKBARN Cc1cc2nc(-c3cc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3Cl)oc2cc1C ZINC000096592232 569742056 /nfs/dbraw/zinc/74/20/56/569742056.db2.gz RHOYEUJZLHEILR-UHFFFAOYSA-N 0 0 487.899 7.186 50 5 JKBARN O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])ccc1Br ZINC000096602047 569742504 /nfs/dbraw/zinc/74/25/04/569742504.db2.gz FYIVIVGWOXLRFB-UHFFFAOYSA-N 0 0 454.305 5.886 50 5 JKBARN CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C\c1cn(Cc2ccccc2)nc1-c1ccccc1OC ZINC000096920783 569743740 /nfs/dbraw/zinc/74/37/40/569743740.db2.gz MLRXRANKNDIEAB-YPKPFQOOSA-N 0 0 484.512 5.257 50 5 JKBARN O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=N/C1=C/c1ccccc1OCc1ccccc1F ZINC000097432669 569744926 /nfs/dbraw/zinc/74/49/26/569744926.db2.gz IXRDMIJOXQROQS-RGVLZGJSSA-N 0 0 452.825 5.311 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)n1 ZINC000097437079 569744944 /nfs/dbraw/zinc/74/49/44/569744944.db2.gz WZHHHDJSUCNATG-KWRFTCENSA-N 0 0 455.518 5.248 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc([N+](=O)[O-])c1)N1CCCC1 ZINC000097954589 569747707 /nfs/dbraw/zinc/74/77/07/569747707.db2.gz NLYGQHYHTGRYEZ-DEOSSOPVSA-N 0 0 498.539 5.650 50 5 JKBARN COc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCC(C)CC4)c(Cl)c3)o2)c([N+](=O)[O-])c1 ZINC000098086936 569750484 /nfs/dbraw/zinc/75/04/84/569750484.db2.gz IPPUIFQVORMMMM-UHFFFAOYSA-N 0 0 469.925 6.005 50 5 JKBARN COc1ccc(N(Cc2cccc(C(F)(F)F)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036247168 569757732 /nfs/dbraw/zinc/75/77/32/569757732.db2.gz RCRPWHJPDBCZAL-UHFFFAOYSA-N 0 0 496.463 5.026 50 5 JKBARN COc1ccccc1[C@H](C)N(c1cccc(Br)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000036248028 569757851 /nfs/dbraw/zinc/75/78/51/569757851.db2.gz NUZGYIYDDOOUJZ-HNNXBMFYSA-N 0 0 491.363 5.322 50 5 JKBARN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H](C(=O)c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN21 ZINC000036316843 569763446 /nfs/dbraw/zinc/76/34/46/569763446.db2.gz LTUBORRLMJGHQI-YIIHUHPWSA-N 0 0 499.592 5.030 50 5 JKBARN CC(C)(C)c1ccc2[nH]c3c(cc(NC4CCCCC4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000100574268 569765028 /nfs/dbraw/zinc/76/50/28/569765028.db2.gz DZDVUFDLEQZDGW-UHFFFAOYSA-N 0 0 466.581 6.983 50 5 biogenic JKBARN O=[N+]([O-])c1cc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)ccc1Cl ZINC000100671184 569766464 /nfs/dbraw/zinc/76/64/64/569766464.db2.gz UWCLEAZBNKVCPS-KNQAVFIVSA-N 0 0 458.276 6.283 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1 ZINC000100720461 569767659 /nfs/dbraw/zinc/76/76/59/569767659.db2.gz SFAWAFKGFXRHKS-IRLDBZIGSA-N 0 0 468.282 5.739 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 ZINC000100727240 569768027 /nfs/dbraw/zinc/76/80/27/569768027.db2.gz VSKQRNGGDJUYNI-AHWVRZQESA-N 0 0 455.901 6.644 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)c1 ZINC000036372517 569773621 /nfs/dbraw/zinc/77/36/21/569773621.db2.gz ZOBZNNQKFBTZDC-UNMCSNQZSA-N 0 0 484.737 6.253 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000036372941 569773626 /nfs/dbraw/zinc/77/36/26/569773626.db2.gz XLPSVOPLKSHQQR-AZGAKELHSA-N 0 0 490.346 7.297 50 5 JKBARN O=C(Nc1nc2n(n1)[C@@H](c1ccccc1)CC(c1ccc(Cl)cc1)=N2)c1cccc([N+](=O)[O-])c1 ZINC000100884317 569774115 /nfs/dbraw/zinc/77/41/15/569774115.db2.gz HWHBVHVSEBRBNC-OAQYLSRUSA-N 0 0 472.892 5.148 50 5 JKBARN O=C(Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000101004872 569778947 /nfs/dbraw/zinc/77/89/47/569778947.db2.gz ZBHKQCSFTHXCMP-OAQYLSRUSA-N 0 0 490.882 5.287 50 5 JKBARN O=C(Nc1nc2n(n1)[C@@H](c1ccccc1)CC(c1ccccc1)=N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101019734 569779697 /nfs/dbraw/zinc/77/96/97/569779697.db2.gz UXEBEPCMWPDVDO-HXUWFJFHSA-N 0 0 472.892 5.148 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)c1 ZINC000037042214 569781347 /nfs/dbraw/zinc/78/13/47/569781347.db2.gz YAIJAKJSRAOCBS-IRLDBZIGSA-N 0 0 450.292 5.600 50 5 JKBARN C[C@H](c1ccccc1)N(CCc1nc(-c2ccc(N(C)C)cc2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000037263804 569781977 /nfs/dbraw/zinc/78/19/77/569781977.db2.gz YCKJCJMCTNUKHE-LJQANCHMSA-N 0 0 485.544 5.157 50 5 JKBARN Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)NCC(C)C)c2)cc1 ZINC000037280376 569782536 /nfs/dbraw/zinc/78/25/36/569782536.db2.gz BSYVHEXHSMMHLR-UHFFFAOYSA-N 0 0 459.546 5.065 50 5 JKBARN COc1ccc(C(=O)N(c2ccc(F)cc2)C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000037279970 569782558 /nfs/dbraw/zinc/78/25/58/569782558.db2.gz XFOYHFDATJEHGJ-UHFFFAOYSA-N 0 0 463.509 5.054 50 5 JKBARN CCN1CCN(C(=O)C[C@@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2cccc(Oc3ccccc3)c2)CC1 ZINC000037381627 569785118 /nfs/dbraw/zinc/78/51/18/569785118.db2.gz DCDFVLSODOTUAF-RUZDIDTESA-N 0 0 498.583 5.555 50 5 JKBARN COc1cccc(-c2nc(OCC(C)C)nn2-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000037385703 569786381 /nfs/dbraw/zinc/78/63/81/569786381.db2.gz HACVNYZPZIRQKL-UHFFFAOYSA-N 0 0 487.516 5.138 50 5 JKBARN COc1ccccc1Nc1c2cc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)ccc2[nH+]c2c1CCCC2 ZINC000101193452 569786867 /nfs/dbraw/zinc/78/68/67/569786867.db2.gz QIRGDFZUAPYDSU-UHFFFAOYSA-N 0 0 482.540 5.955 50 5 JKBARN Cc1nn(-c2ccccc2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c(-c2ccc(Cl)cc2)c1=O ZINC000101271573 569788673 /nfs/dbraw/zinc/78/86/73/569788673.db2.gz FEXPACMISWMJMO-UHFFFAOYSA-N 0 0 460.877 5.022 50 5 JKBARN O=C(Nc1oc2ccc(Cl)cc2c(=O)c1-c1cccc(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000101342796 569793600 /nfs/dbraw/zinc/79/36/00/569793600.db2.gz AYXOWPVNXOULQV-UHFFFAOYSA-N 0 0 455.253 5.927 50 5 JKBARN COc1ccccc1C(=O)N(c1cccc(C)c1)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000037560072 569795547 /nfs/dbraw/zinc/79/55/47/569795547.db2.gz UYGCWQNCDLQALX-UHFFFAOYSA-N 0 0 459.546 5.223 50 5 JKBARN O=C(c1cccc(Cl)c1)N(c1ccc(F)cc1)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000037559598 569795623 /nfs/dbraw/zinc/79/56/23/569795623.db2.gz JIAXUDJRUZCBRO-UHFFFAOYSA-N 0 0 467.928 5.699 50 5 JKBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 ZINC000038261816 569801123 /nfs/dbraw/zinc/80/11/23/569801123.db2.gz NBMXAGJZVUEAEY-UOOOSFKRSA-N 0 0 462.418 5.126 50 5 JKBARN C[C@@H]1CC[C@H]2C(=O)N(c3ccc(N(CCc4ccccc4)Cc4ccccc4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000101639097 569802285 /nfs/dbraw/zinc/80/22/85/569802285.db2.gz HWTGULARZMMZMJ-LPPUWEFUSA-N 0 0 497.595 5.770 50 5 JKBARN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000101639473 569802297 /nfs/dbraw/zinc/80/22/97/569802297.db2.gz RVAZCUKDGZDMPQ-HHHXNRCGSA-N 0 0 499.567 7.303 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)s4)=NN32)cc1 ZINC000039582440 569810959 /nfs/dbraw/zinc/81/09/59/569810959.db2.gz RLRFMVLTWPVUNX-JXFKEZNVSA-N 0 0 456.321 5.661 50 5 JKBARN COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000039959732 569812531 /nfs/dbraw/zinc/81/25/31/569812531.db2.gz RFAJEHBVTVBSDT-OAQYLSRUSA-N 0 0 462.556 6.144 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000102453418 569813311 /nfs/dbraw/zinc/81/33/11/569813311.db2.gz QDCRAZKZLXJLPN-FQEVSTJZSA-N 0 0 459.424 5.950 50 5 JKBARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000102529256 569813839 /nfs/dbraw/zinc/81/38/39/569813839.db2.gz PZVGAAKPGLKPPG-PBBNMVCDSA-N 0 0 481.552 6.863 50 5 JKBARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000102529251 569813867 /nfs/dbraw/zinc/81/38/67/569813867.db2.gz PZVGAAKPGLKPPG-LGGPFLRQSA-N 0 0 481.552 6.863 50 5 JKBARN Cc1ccsc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn21 ZINC000102674892 569815496 /nfs/dbraw/zinc/81/54/96/569815496.db2.gz BFQAIKYJKKHEJU-SFHVURJKSA-N 0 0 453.549 5.520 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c1 ZINC000102690309 569815858 /nfs/dbraw/zinc/81/58/58/569815858.db2.gz NIDDOFJRFLLDEL-IRLDBZIGSA-N 0 0 474.731 6.797 50 5 JKBARN O=C1CCCC2=Nc3nc(SCc4cccc([N+](=O)[O-])c4)nn3[C@@H](c3cc(F)cc(F)c3)C12 ZINC000102701410 569816162 /nfs/dbraw/zinc/81/61/62/569816162.db2.gz QXMJJZMTQAOYQJ-FQEVSTJZSA-N 0 0 469.473 5.428 50 5 JKBARN Cc1ccc(-n2c(O)c3c(c2O)[C@H](c2c4ccccc4cc4ccccc42)N(c2ccccc2)O3)cc1 ZINC000102740842 569819101 /nfs/dbraw/zinc/81/91/01/569819101.db2.gz JPCDTXWJEMQXSW-DYIKCSJPSA-N 0 0 484.555 6.353 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102741971 569819298 /nfs/dbraw/zinc/81/92/98/569819298.db2.gz KHIKRHXUAYKXPT-ISJGIBHGSA-N 0 0 499.454 5.045 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3c4ccccc4cc4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000102745595 569819742 /nfs/dbraw/zinc/81/97/42/569819742.db2.gz BRPVDHVWYDPSQO-FRXPANAUSA-N 0 0 484.555 6.040 50 5 JKBARN Oc1c2c(c(O)n1-c1ccc(F)cc1)[C@H](c1c3ccccc3cc3ccccc31)N(c1ccccc1)O2 ZINC000102753800 569821099 /nfs/dbraw/zinc/82/10/99/569821099.db2.gz CFQJURVDZRPFOM-YTCPBCGMSA-N 0 0 488.518 6.183 50 5 JKBARN Cc1ccc(C)c(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000102766709 569823082 /nfs/dbraw/zinc/82/30/82/569823082.db2.gz JUNHIBNWBCGQAK-VWNXMTODSA-N 0 0 478.346 6.216 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2CC(c3ccc(Br)cc3)=Nc3nc(C(F)(F)F)nn32)c1 ZINC000102950023 569829799 /nfs/dbraw/zinc/82/97/99/569829799.db2.gz IMEKDYBYHBUQKY-HNNXBMFYSA-N 0 0 466.217 5.024 50 5 JKBARN O=C(c1ccc(Cl)cc1)[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103126920 569832989 /nfs/dbraw/zinc/83/29/89/569832989.db2.gz CHUXSZHUUIMECI-UXHICEINSA-N 0 0 484.295 5.198 50 5 JKBARN CCCC(=O)Nc1ccc(NC(=O)c2ccc(C3CCC(C)CC3)c([N+](=O)[O-])c2)cc1Cl ZINC000041091589 569837603 /nfs/dbraw/zinc/83/76/03/569837603.db2.gz MPQQMAQIKKUZDH-UHFFFAOYSA-N 0 0 457.958 6.533 50 5 JKBARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)o1 ZINC000041091671 569837630 /nfs/dbraw/zinc/83/76/30/569837630.db2.gz AHJGGOLTSLBMAR-UHFFFAOYSA-N 0 0 455.495 6.692 50 5 JKBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N[C@H](Cc4ccccc4)c4ccccc4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000104798193 569846431 /nfs/dbraw/zinc/84/64/31/569846431.db2.gz HKMIQHRDHBQZCJ-LRZQZFAJSA-N 0 0 483.568 5.916 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C2/CCC[C@@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccccc2)cc1 ZINC000051330339 569851855 /nfs/dbraw/zinc/85/18/55/569851855.db2.gz DJSUJOQACAFWHA-XDTRZITMSA-N 0 0 454.486 6.304 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C2/CCC[C@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccccc2)cc1 ZINC000051330343 569851878 /nfs/dbraw/zinc/85/18/78/569851878.db2.gz DJSUJOQACAFWHA-KXENESABSA-N 0 0 454.486 6.304 50 5 JKBARN O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Br)cc2)[C@@H]([N+](=O)[O-])[C@H]2C=Cc3ccccc3N21 ZINC000108520441 569859498 /nfs/dbraw/zinc/85/94/98/569859498.db2.gz TWHRUEBSETZMFV-LWSSLDFYSA-N 0 0 475.342 5.345 50 5 JKBARN C[C@@H](OC(=O)c1ccc(N2C[C@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1Cl ZINC000108862292 569859724 /nfs/dbraw/zinc/85/97/24/569859724.db2.gz OTKCOWCTUUTXNF-QLFBSQMISA-N 0 0 494.375 5.568 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000137915901 569865415 /nfs/dbraw/zinc/86/54/15/569865415.db2.gz DBBQJJJRVZFRHU-CCDWMCETSA-N 0 0 499.910 5.453 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)n1 ZINC000138363040 569865815 /nfs/dbraw/zinc/86/58/15/569865815.db2.gz ISUVVAXPXKUSAN-GPHPDZPGSA-N 0 0 491.498 5.526 50 5 JKBARN Oc1ccc2c(c1)oc1c2nc2n[nH]cc2c1-c1ccc(OCCc2ccc3c(c2)CCO3)cc1 ZINC000217871287 569881904 /nfs/dbraw/zinc/88/19/04/569881904.db2.gz KSJWTAOGLVRACI-UHFFFAOYSA-N 0 0 463.493 5.786 50 5 biogenic JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc([N+](=O)[O-])ccc2O[C@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000239331381 570050862 /nfs/dbraw/zinc/05/08/62/570050862.db2.gz KOFZBBMMJRCZTQ-KCWPFWIISA-N 0 0 473.529 5.978 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000239358409 570051197 /nfs/dbraw/zinc/05/11/97/570051197.db2.gz NGEFEWFZSOFQTB-GMAHTHKFSA-N 0 0 470.312 6.153 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000239358360 570051229 /nfs/dbraw/zinc/05/12/29/570051229.db2.gz NCNUXRAGCUBQSX-YKSBVNFPSA-N 0 0 465.893 5.508 50 5 JKBARN COC(=O)CN1[C@H](c2ccc([N+](=O)[O-])cc2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000239412418 570051686 /nfs/dbraw/zinc/05/16/86/570051686.db2.gz SRHQYJVMKSILMY-DHIUTWEWSA-N 0 0 482.334 5.046 50 5 JKBARN CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)o1 ZINC000245228678 570055809 /nfs/dbraw/zinc/05/58/09/570055809.db2.gz BXTAQYXRAXXOCR-UGKGYDQZSA-N 0 0 468.307 5.755 50 5 JKBARN CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)[C@H]1CCC ZINC000245328144 570065555 /nfs/dbraw/zinc/06/55/55/570065555.db2.gz SGWKIXWUNBOLGB-PXDATVDWSA-N 0 0 498.967 5.689 50 5 JKBARN CC(C)C(=O)N(C[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1ccccc1)C1CCCCC1 ZINC000245329215 570066145 /nfs/dbraw/zinc/06/61/45/570066145.db2.gz RMEJFOBXHWKKLX-RSXGOPAZSA-N 0 0 463.622 5.628 50 5 JKBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(NCCC(c4ccccc4)c4ccccc4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000245343733 570067334 /nfs/dbraw/zinc/06/73/34/570067334.db2.gz YBNIUPYXOUSMLI-BQQUOAEZSA-N 0 0 497.595 6.155 50 5 JKBARN C[C@@H]1CCCCN1c1c(F)c2sc3nc4ccccc4n3c(=O)c2c(N2CCC[C@H](C)C2)c1F ZINC000248066987 570073366 /nfs/dbraw/zinc/07/33/66/570073366.db2.gz FCYJNTRCGZYKFT-JKSUJKDBSA-N 0 0 482.600 5.956 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000248184171 570075987 /nfs/dbraw/zinc/07/59/87/570075987.db2.gz GNWLVUZELIPBBH-GGAORHGYSA-N 0 0 480.318 5.608 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000248185212 570076081 /nfs/dbraw/zinc/07/60/81/570076081.db2.gz GYNSJUQPSOZRNE-REWPJTCUSA-N 0 0 470.312 6.153 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000248185210 570076112 /nfs/dbraw/zinc/07/61/12/570076112.db2.gz GYNSJUQPSOZRNE-OFNKIYASSA-N 0 0 470.312 6.153 50 5 JKBARN O=C(c1ccccc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000250229398 570078869 /nfs/dbraw/zinc/07/88/69/570078869.db2.gz CPCVLAVLDOABTR-CHQSNSNVSA-N 0 0 487.943 5.157 50 5 JKBARN CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000252020400 570079752 /nfs/dbraw/zinc/07/97/52/570079752.db2.gz YESBEVDSRWJYNK-VWNXMTODSA-N 0 0 478.346 6.162 50 5 JKBARN CC1(C)[C@]2(c3ccccc3)[C@@H]3C[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[C@H]3[C@]12c1ccccc1 ZINC000253592142 570104120 /nfs/dbraw/zinc/10/41/20/570104120.db2.gz TTYZBJSFCZZGFK-UHFJCICBSA-N 0 0 484.508 5.594 50 5 JKBARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3C[C@@H]([N+](=O)[O-])[C@H]2C1 ZINC000257349095 570152683 /nfs/dbraw/zinc/15/26/83/570152683.db2.gz LKHJDALEYCAKSL-KSYYPZQXSA-N 0 0 475.714 7.295 50 5 JKBARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3C[C@H]([N+](=O)[O-])[C@H]2C1 ZINC000257349096 570152703 /nfs/dbraw/zinc/15/27/03/570152703.db2.gz LKHJDALEYCAKSL-NGXZHLBASA-N 0 0 475.714 7.295 50 5 JKBARN COc1cc2ccc3c(CCN(C)C(=O)[C@@H]4CCOC(C)(C)C4)cc(OC)c(OC)c3c2cc1OC ZINC000263585500 570171078 /nfs/dbraw/zinc/17/10/78/570171078.db2.gz JICAZHYDZHNSEE-HXUWFJFHSA-N 0 0 495.616 5.234 50 5 biogenic JKBARN COc1cc2ccc3c(CCN(C)C(=O)c4ccsc4)cc(OC)c(OC)c3c2cc1OC ZINC000263585489 570171079 /nfs/dbraw/zinc/17/10/79/570171079.db2.gz JFONHFHQNZDMQF-UHFFFAOYSA-N 0 0 465.571 5.404 50 5 biogenic JKBARN COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000000657212 193880867 /nfs/dbraw/zinc/88/08/67/193880867.db2.gz QPBWTVFITZIXCL-UHFFFAOYSA-N 0 0 475.320 5.054 50 5 JKBARN COc1ccc(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(=O)OC(C)C)cc1[N+](=O)[O-] ZINC000000668856 193886834 /nfs/dbraw/zinc/88/68/34/193886834.db2.gz CKGZLZISKKMASS-UHFFFAOYSA-N 0 0 472.494 5.597 50 5 JKBARN Cc1cc(-c2ccccc2)nc2cc(C(=O)Nc3cc(Oc4ccc(O)cc4)cc([N+](=O)[O-])c3)nn21 ZINC000000829538 193920492 /nfs/dbraw/zinc/92/04/92/193920492.db2.gz PLKADRBYGNTXGH-UHFFFAOYSA-N 0 0 481.468 5.363 50 5 JKBARN CCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2)C[C@@H]1C ZINC000000898917 193955479 /nfs/dbraw/zinc/95/54/79/193955479.db2.gz OOPYBSLCDAZIRL-UQBPGWFLSA-N 0 0 457.530 5.908 50 5 JKBARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc21 ZINC000000998635 194000401 /nfs/dbraw/zinc/00/04/01/194000401.db2.gz FGKHIUQLSZUFFK-UHFFFAOYSA-N 0 0 470.466 5.401 50 5 JKBARN Cc1ccc([N+](=O)[O-])c(C(=O)SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 ZINC000001033193 194006310 /nfs/dbraw/zinc/00/63/10/194006310.db2.gz QVSJQRUSEMXHQS-UHFFFAOYSA-N 0 0 466.359 5.453 50 5 JKBARN O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001050667 194009793 /nfs/dbraw/zinc/00/97/93/194009793.db2.gz MBMXHONIKUFRAB-UHFFFAOYSA-N 0 0 470.938 5.235 50 5 JKBARN CC(C)(C)c1ccc2c(c1)O[C@](NC(=O)c1cccc([N+](=O)[O-])c1)(C(Cl)(Cl)Cl)O2 ZINC000001050524 194009908 /nfs/dbraw/zinc/00/99/08/194009908.db2.gz ONWCELFWZIOOJG-IBGZPJMESA-N 0 0 459.713 5.118 50 5 JKBARN Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C ZINC000000999612 194000992 /nfs/dbraw/zinc/00/09/92/194000992.db2.gz PEXRGCBKVWAZRC-UHFFFAOYSA-N 0 0 494.939 5.046 50 5 JKBARN O=C1S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1Cc1ccc(Br)cc1 ZINC000001011086 194002919 /nfs/dbraw/zinc/00/29/19/194002919.db2.gz DSZUEUYIFQDWGE-ODLFYWEKSA-N 0 0 485.315 5.854 50 5 JKBARN CCc1cc(-c2n[nH]c(C)c2-c2nc(C)cs2)c(O)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000001059688 194012292 /nfs/dbraw/zinc/01/22/92/194012292.db2.gz OWHWAAINCXSJSM-UHFFFAOYSA-N 0 0 450.520 5.572 50 5 JKBARN COc1ccc(C(F)(F)F)cc1NC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000001066299 194014465 /nfs/dbraw/zinc/01/44/65/194014465.db2.gz OMJGNHAOUQWRSM-UHFFFAOYSA-N 0 0 454.348 5.372 50 5 JKBARN Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)ccc3o2)c1 ZINC000001066315 194014474 /nfs/dbraw/zinc/01/44/74/194014474.db2.gz UVCAILKDMVSYFO-UHFFFAOYSA-N 0 0 460.515 5.455 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])c2)cc1 ZINC000001068476 194015344 /nfs/dbraw/zinc/01/53/44/194015344.db2.gz KRLKSHBGQQNQMW-UHFFFAOYSA-N 0 0 476.558 5.271 50 5 JKBARN COCc1cc(C)nc2sc3c(c21)N[C@H](c1ccccc1[N+](=O)[O-])N(c1ccccc1)C3=O ZINC000001072464 194016542 /nfs/dbraw/zinc/01/65/42/194016542.db2.gz HNJTXCULSRIVOX-QFIPXVFZSA-N 0 0 460.515 5.430 50 5 JKBARN COC(=O)c1c2ccc3c4ccccc4ccc3n2c(C(=O)c2ccc(C)cc2)c1C(=O)OC ZINC000001096665 194023414 /nfs/dbraw/zinc/02/34/14/194023414.db2.gz YNYCWECITGBEBS-UHFFFAOYSA-N 0 0 451.478 5.358 50 5 JKBARN COc1ccc([C@H]2[C@H](Oc3ccc(Cl)cc3C)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000001077278 194018705 /nfs/dbraw/zinc/01/87/05/194018705.db2.gz VSKKSTHGHXWBAZ-GOTSBHOMSA-N 0 0 468.893 5.109 50 5 JKBARN COc1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001079116 194019723 /nfs/dbraw/zinc/01/97/23/194019723.db2.gz VUFBCXVVKBMECO-HSZRJFAPSA-N 0 0 456.454 5.076 50 5 JKBARN O=[N+]([O-])c1cccc(NC(=S)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)c1 ZINC000001117795 194030811 /nfs/dbraw/zinc/03/08/11/194030811.db2.gz KUSXHSKOVHIODT-UHFFFAOYSA-N 0 0 456.742 5.609 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C/[C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)o1 ZINC000001118723 194031860 /nfs/dbraw/zinc/03/18/60/194031860.db2.gz PYOXOAKBHXEOEZ-SINXNMPMSA-N 0 0 477.477 5.315 50 5 JKBARN COc1ccc(CCC(=O)Nc2ccc(-c3noc(-c4cccc([N+](=O)[O-])c4C)n3)cc2)cc1 ZINC000001114367 194028989 /nfs/dbraw/zinc/02/89/89/194028989.db2.gz PKGICKSXEPKARW-UHFFFAOYSA-N 0 0 458.474 5.200 50 5 JKBARN CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)c(Cl)c4)nc3c2)cc1[N+](=O)[O-] ZINC000001144537 194046708 /nfs/dbraw/zinc/04/67/08/194046708.db2.gz BFRMAUMZGBBJKP-UHFFFAOYSA-N 0 0 451.866 6.016 50 5 JKBARN O=C1N/C(=C/c2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc32)C(=O)N1Cc1ccc(F)cc1 ZINC000001131907 194039477 /nfs/dbraw/zinc/03/94/77/194039477.db2.gz ZCGMKWGNDIVDDE-MFKUBSTISA-N 0 0 497.482 5.559 50 5 JKBARN COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000001142506 194045643 /nfs/dbraw/zinc/04/56/43/194045643.db2.gz QVZOBUZEUBRWGS-UHFFFAOYSA-N 0 0 460.273 5.415 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 ZINC000001168980 194058943 /nfs/dbraw/zinc/05/89/43/194058943.db2.gz LFJUDABEAVFSRN-JOCHJYFZSA-N 0 0 473.514 5.251 50 5 JKBARN CCOc1ccc(C(F)(F)F)cc1NC(=O)COc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000001154261 194052185 /nfs/dbraw/zinc/05/21/85/194052185.db2.gz IVBRTSDOUDXORH-UHFFFAOYSA-N 0 0 452.307 5.049 50 5 aggregator JKBARN COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3n2)cc1Cl ZINC000001155868 194052652 /nfs/dbraw/zinc/05/26/52/194052652.db2.gz XVNPFNONZZEXSQ-UHFFFAOYSA-N 0 0 472.288 5.205 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C/[C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)o1 ZINC000001160504 194054550 /nfs/dbraw/zinc/05/45/50/194054550.db2.gz KYIKVSZEKZMCTK-FMAYLGMYSA-N 0 0 459.487 5.176 50 5 JKBARN CCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1[N+](=O)[O-] ZINC000001208845 194070650 /nfs/dbraw/zinc/07/06/50/194070650.db2.gz HUHJMAPVEGDJHN-UHFFFAOYSA-N 0 0 482.290 5.817 50 5 JKBARN Cc1nc([N+](=O)[O-])c(Sc2nc3ccccc3n2Cc2ccccc2)n1Cc1ccccc1 ZINC000001196820 194067707 /nfs/dbraw/zinc/06/77/07/194067707.db2.gz AQYWTQYCLFNZBK-UHFFFAOYSA-N 0 0 455.543 5.697 50 5 JKBARN COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1NC(=O)c1cc2ccccc2o1 ZINC000001198231 194068019 /nfs/dbraw/zinc/06/80/19/194068019.db2.gz OCEXTPQDQIXKFR-UHFFFAOYSA-N 0 0 465.849 5.508 50 5 JKBARN COc1ccc(-c2nc3cc(NC(=O)COc4ccccc4[N+](=O)[O-])ccc3o2)cc1Br ZINC000001207850 194070685 /nfs/dbraw/zinc/07/06/85/194070685.db2.gz DNIOWHBONDWAPR-UHFFFAOYSA-N 0 0 498.289 5.192 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(NC(=O)c2ccccc2)cc1 ZINC000001206789 194069973 /nfs/dbraw/zinc/06/99/73/194069973.db2.gz GPFRIFPOSCXOAD-BMRADRMJSA-N 0 0 453.454 5.759 50 5 JKBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2oc(-c3ccccc3Br)nc2c1 ZINC000001206857 194070270 /nfs/dbraw/zinc/07/02/70/194070270.db2.gz OQZZIYIZLMHEMQ-UHFFFAOYSA-N 0 0 468.263 5.183 50 5 JKBARN COc1ccc(-n2c(SCC(=O)c3cccc([N+](=O)[O-])c3)nnc2-c2ccc(Cl)cc2)cc1 ZINC000001175939 194062006 /nfs/dbraw/zinc/06/20/06/194062006.db2.gz KEQACZBUCYSOJC-UHFFFAOYSA-N 0 0 480.933 5.480 50 5 JKBARN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1cccc2c(Br)cccc12 ZINC000001182625 194063554 /nfs/dbraw/zinc/06/35/54/194063554.db2.gz JASHRQCGSMDNHZ-UHFFFAOYSA-N 0 0 464.728 5.291 50 5 JKBARN COc1ccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc(OC)cc3)s2)cc1 ZINC000001184339 194063806 /nfs/dbraw/zinc/06/38/06/194063806.db2.gz UJKSYWKIKCDVGW-UHFFFAOYSA-N 0 0 461.499 5.655 50 5 JKBARN O=C(COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc21)c1cccc([N+](=O)[O-])c1 ZINC000001184483 194063834 /nfs/dbraw/zinc/06/38/34/194063834.db2.gz XZIZCLXMHXSTCS-UHFFFAOYSA-N 0 0 491.297 5.612 50 5 JKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c3cc(Cl)ccc3n2)cc1 ZINC000001184795 194064043 /nfs/dbraw/zinc/06/40/43/194064043.db2.gz BWTJUIJMXWDMMV-UHFFFAOYSA-N 0 0 476.872 5.512 50 5 JKBARN COc1ccccc1NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000001188147 194065287 /nfs/dbraw/zinc/06/52/87/194065287.db2.gz SVCFFOXICOOQSK-UHFFFAOYSA-N 0 0 451.504 5.048 50 5 JKBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1 ZINC000001208487 194070610 /nfs/dbraw/zinc/07/06/10/194070610.db2.gz YGJLCDLRIPCUKN-UHFFFAOYSA-N 0 0 468.263 5.183 50 5 JKBARN O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000001215015 194072801 /nfs/dbraw/zinc/07/28/01/194072801.db2.gz SELQLMLMWPXFMN-UHFFFAOYSA-N 0 0 450.907 5.471 50 5 JKBARN O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001216687 194073072 /nfs/dbraw/zinc/07/30/72/194073072.db2.gz YCAPZAPCIACUTF-UHFFFAOYSA-N 0 0 460.833 5.964 50 5 JKBARN COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3n2)cc1 ZINC000001220778 194074234 /nfs/dbraw/zinc/07/42/34/194074234.db2.gz RKSUKMOLZNXMNW-UHFFFAOYSA-N 0 0 469.457 5.158 50 5 JKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3n2)cc1 ZINC000001304050 194082810 /nfs/dbraw/zinc/08/28/10/194082810.db2.gz KJEOSWIYNVKUED-UHFFFAOYSA-N 0 0 476.872 5.512 50 5 JKBARN Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3n2)cc1 ZINC000001309079 194083372 /nfs/dbraw/zinc/08/33/72/194083372.db2.gz PQUZFCITGZTXTQ-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN Cc1ccc(C(=O)COC(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000001311234 194083376 /nfs/dbraw/zinc/08/33/76/194083376.db2.gz QFHQAZBZFAEUGT-UHFFFAOYSA-N 0 0 470.821 5.297 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1 ZINC000001426368 194119134 /nfs/dbraw/zinc/11/91/34/194119134.db2.gz JRRYQYMHPBWAPR-UHFFFAOYSA-N 0 0 451.529 5.758 50 5 JKBARN O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001517922 194127553 /nfs/dbraw/zinc/12/75/53/194127553.db2.gz WHOXNTZFMSAPJS-UHFFFAOYSA-N 0 0 458.861 6.304 50 5 JKBARN O=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001517993 194127607 /nfs/dbraw/zinc/12/76/07/194127607.db2.gz GLPULNUCQPQUHI-UHFFFAOYSA-N 0 0 459.845 6.569 50 5 JKBARN CCCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@H]1C ZINC000001771126 194136751 /nfs/dbraw/zinc/13/67/51/194136751.db2.gz PYTSDODCSZRKGK-SKCUWOTOSA-N 0 0 499.611 7.079 50 5 JKBARN O=C(Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001775210 194137910 /nfs/dbraw/zinc/13/79/10/194137910.db2.gz QVAXNZNYKNXXMD-UHFFFAOYSA-N 0 0 472.236 6.020 50 5 JKBARN O=[N+]([O-])c1ccc(Oc2nc3ccc(Br)cc3c(-c3ccccc3Cl)n2)cc1 ZINC000001777887 194138307 /nfs/dbraw/zinc/13/83/07/194138307.db2.gz FJMCQMFFKKSWGP-UHFFFAOYSA-N 0 0 456.683 6.413 50 5 JKBARN CCOC(=O)c1c2cc(OCc3cccc([N+](=O)[O-])c3)c(Br)cc2oc1C(C)(C)C ZINC000001777763 194138375 /nfs/dbraw/zinc/13/83/75/194138375.db2.gz HKKMGGMSHBCHKF-UHFFFAOYSA-N 0 0 476.323 6.157 50 5 JKBARN COc1ccccc1-c1c(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2oc1C(F)(F)F ZINC000001777196 194138378 /nfs/dbraw/zinc/13/83/78/194138378.db2.gz KKNUNABYRQUHCS-UHFFFAOYSA-N 0 0 499.397 5.923 50 5 aggregator JKBARN O=C(N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000001787087 194140173 /nfs/dbraw/zinc/14/01/73/194140173.db2.gz HGJXEHCJIYUYJU-AWEZNQCLSA-N 0 0 491.080 5.805 50 5 JKBARN Cc1ccc2c(c1)N(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)c1ssc(=S)c1-2 ZINC000001761948 194135078 /nfs/dbraw/zinc/13/50/78/194135078.db2.gz UBORUJACAUHXPY-YRNVUSSQSA-N 0 0 454.598 6.718 50 5 JKBARN O=C(COC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 ZINC000001842669 194149683 /nfs/dbraw/zinc/14/96/83/194149683.db2.gz GICUCNXZSCQKSN-UHFFFAOYSA-N 0 0 498.447 6.002 50 5 JKBARN CCOC(=O)c1c(NC(=O)COc2ccccc2[N+](=O)[O-])sc(C)c1-c1ccc(Cl)cc1 ZINC000001791446 194141098 /nfs/dbraw/zinc/14/10/98/194141098.db2.gz OSYOQGOFLRSAKP-UHFFFAOYSA-N 0 0 474.922 5.479 50 5 JKBARN CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc(Br)c1OCC ZINC000001792663 194141421 /nfs/dbraw/zinc/14/14/21/194141421.db2.gz XUDYZVXDEXJWPE-PXNMLYILSA-N 0 0 495.713 5.153 50 5 JKBARN O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(SCc3ccccc3)nn12 ZINC000001803289 194143166 /nfs/dbraw/zinc/14/31/66/194143166.db2.gz IMHWTRQNEYIMTN-UHFFFAOYSA-N 0 0 451.576 6.417 50 5 JKBARN COc1ccccc1-c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1 ZINC000001809243 194144510 /nfs/dbraw/zinc/14/45/10/194144510.db2.gz MFRYUNPSRFIOBC-UHFFFAOYSA-N 0 0 452.923 5.797 50 5 JKBARN CCCCCCc1cc2cc(-c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c(=O)oc2cc1OC(C)=O ZINC000001810690 194144737 /nfs/dbraw/zinc/14/47/37/194144737.db2.gz ZAZDDNIBQHOTNQ-UHFFFAOYSA-N 0 0 492.553 6.540 50 5 JKBARN CCOC(=O)c1ccc(N[C@H](c2cccc([N+](=O)[O-])c2)P(=O)(OC(C)C)OC(C)C)cc1 ZINC000001818283 194145913 /nfs/dbraw/zinc/14/59/13/194145913.db2.gz QSMYCPBDYATFCJ-NRFANRHFSA-N 0 0 464.455 5.925 50 5 JKBARN Cc1ccc(Oc2ccc(-c3nnc(-c4ccccc4)o3)cc2[N+](=O)[O-])c(-n2nc3ccccc3n2)c1 ZINC000001820688 194146129 /nfs/dbraw/zinc/14/61/29/194146129.db2.gz ICGQMUYIVSTASS-UHFFFAOYSA-N 0 0 490.479 6.146 50 5 JKBARN O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1Oc1cccc(-c2cnc3ccccc3n2)c1 ZINC000001827161 194147349 /nfs/dbraw/zinc/14/73/49/194147349.db2.gz CVTQCJSECTVLPI-UHFFFAOYSA-N 0 0 471.476 6.608 50 5 JKBARN CCCCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2cccc(OC)c2)c1=O ZINC000002379204 194160519 /nfs/dbraw/zinc/16/05/19/194160519.db2.gz DZFJYAOTDHMHEH-UHFFFAOYSA-N 0 0 455.562 5.435 50 5 JKBARN Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc32)cc1[N+](=O)[O-] ZINC000001862746 194150966 /nfs/dbraw/zinc/15/09/66/194150966.db2.gz OSAYHLBMXAEEGS-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN Cc1cc(Br)ccc1-n1c(-c2cccc([N+](=O)[O-])c2)nc2nc3ccccc3nc21 ZINC000001872493 194151148 /nfs/dbraw/zinc/15/11/48/194151148.db2.gz PNYYYCWVUWLWLI-UHFFFAOYSA-N 0 0 460.291 5.615 50 5 JKBARN Cc1c(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])ccc2c(-c3ccccc3)cc(=O)oc12 ZINC000001893508 194153084 /nfs/dbraw/zinc/15/30/84/194153084.db2.gz AWSONBFDYYYENA-UHFFFAOYSA-N 0 0 486.358 6.396 50 5 JKBARN O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCc5ccccc54)[C@H](c4ccc(F)cc4)N23)c1 ZINC000001901850 194154016 /nfs/dbraw/zinc/15/40/16/194154016.db2.gz UCJDCPFPARBTIR-VWLOTQADSA-N 0 0 455.514 6.550 50 5 JKBARN CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)CCCOc1ccccc1 ZINC000001903801 194154272 /nfs/dbraw/zinc/15/42/72/194154272.db2.gz YAHXMTCJZBJLLB-UHFFFAOYSA-N 0 0 454.504 5.298 50 5 JKBARN CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)occ(-c1ccc([N+](=O)[O-])cc1)c2=O ZINC000002260857 194158846 /nfs/dbraw/zinc/15/88/46/194158846.db2.gz BTPJAGLGMDQWSP-QRQCRPRQSA-N 0 0 496.516 5.213 50 5 aggregator JKBARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000002252193 194158942 /nfs/dbraw/zinc/15/89/42/194158942.db2.gz YFUWAWWRUUKVGA-HHHXNRCGSA-N 0 0 497.555 5.545 50 5 aggregator JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002318074 194159726 /nfs/dbraw/zinc/15/97/26/194159726.db2.gz PCMJQHUMFBSRIH-UHFFFAOYSA-N 0 0 490.405 5.935 50 5 JKBARN Cc1c(Cl)cccc1N[C@@H](CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002821690 194166000 /nfs/dbraw/zinc/16/60/00/194166000.db2.gz VNSVOLKDDYZSSA-QFIPXVFZSA-N 0 0 480.904 5.036 50 5 JKBARN Cc1cc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(C)cc1I ZINC000002879835 194167100 /nfs/dbraw/zinc/16/71/00/194167100.db2.gz GYVSNPKWLGCTKH-UHFFFAOYSA-N 0 0 462.243 5.329 50 5 JKBARN Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002891797 194167846 /nfs/dbraw/zinc/16/78/46/194167846.db2.gz QUCHVNYAJXUICQ-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN O=c1c2sccc2nc(SCc2cccc([N+](=O)[O-])c2)n1-c1cccc(Cl)c1Cl ZINC000002925024 194170981 /nfs/dbraw/zinc/17/09/81/194170981.db2.gz PRRAYHZWBPCFBU-UHFFFAOYSA-N 0 0 464.355 5.955 50 5 JKBARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000002953987 194178782 /nfs/dbraw/zinc/17/87/82/194178782.db2.gz ANHYGFLSCZWECK-HHHXNRCGSA-N 0 0 497.555 5.232 50 5 JKBARN CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1 ZINC000002957094 194180316 /nfs/dbraw/zinc/18/03/16/194180316.db2.gz JETZTRGLZRKILT-VWLOTQADSA-N 0 0 461.518 5.467 50 5 JKBARN O=C1NC(=S)SC1=Cc1cc([N+](=O)[O-])ccc1OCCOc1ccc(Br)cc1 ZINC000002958517 194180717 /nfs/dbraw/zinc/18/07/17/194180717.db2.gz BDRWKIOJKJOYEO-MHWRWJLKSA-N 0 0 481.349 5.144 50 5 JKBARN O=C(Nc1ccc2c(c1)Cc1cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc1-2)c1cccc([N+](=O)[O-])c1 ZINC000002929285 194173372 /nfs/dbraw/zinc/17/33/72/194173372.db2.gz FXBLUZQDCBEZPD-UHFFFAOYSA-N 0 0 494.463 5.579 50 5 JKBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2F)sc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000002940306 194174784 /nfs/dbraw/zinc/17/47/84/194174784.db2.gz VMMDUWOUYFRFKE-UHFFFAOYSA-N 0 0 485.493 5.094 50 5 JKBARN COc1ccc(CCNc2nc(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc32)cc1OC ZINC000002948775 194176897 /nfs/dbraw/zinc/17/68/97/194176897.db2.gz FHHVDZGJHOCMOS-UHFFFAOYSA-N 0 0 476.558 5.502 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1[N+](=O)[O-] ZINC000002982417 194194520 /nfs/dbraw/zinc/19/45/20/194194520.db2.gz SAVNEZOFYCPFKK-UHFFFAOYSA-N 0 0 482.905 5.192 50 5 JKBARN O=C1[C@@H](Cc2c[nH]c3ccccc23)N=C2c3ccccc3N=C(SCc3ccc([N+](=O)[O-])cc3)N12 ZINC000002964270 194183655 /nfs/dbraw/zinc/18/36/55/194183655.db2.gz JBYJXMCRALILBD-HSZRJFAPSA-N 0 0 481.537 5.211 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nc3ccccc3c3nc(-c4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000002968957 194186675 /nfs/dbraw/zinc/18/66/75/194186675.db2.gz UBJQJMOEWKFFNG-UHFFFAOYSA-N 0 0 458.459 5.053 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1[N+](=O)[O-] ZINC000002985045 194195304 /nfs/dbraw/zinc/19/53/04/194195304.db2.gz SBYUCTAGUHEXMQ-UHFFFAOYSA-N 0 0 496.932 5.582 50 5 JKBARN COC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(CCC1=CCCCC1)c2=O ZINC000002969825 194187580 /nfs/dbraw/zinc/18/75/80/194187580.db2.gz MPSPBOAPPCDYNV-UHFFFAOYSA-N 0 0 479.558 5.274 50 5 JKBARN O=C(CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)Nc1cccc([N+](=O)[O-])c1 ZINC000002971931 194189137 /nfs/dbraw/zinc/18/91/37/194189137.db2.gz DCWZHHSTJIBSAD-UHFFFAOYSA-N 0 0 464.528 5.188 50 5 JKBARN O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc(Cl)cc2)s1)c1ccccc1Cl ZINC000002975149 194190777 /nfs/dbraw/zinc/19/07/77/194190777.db2.gz IPGGXKZYFYXMBT-UHFFFAOYSA-N 0 0 470.337 6.944 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1[N+](=O)[O-] ZINC000002978616 194192252 /nfs/dbraw/zinc/19/22/52/194192252.db2.gz ITZQFMXYOUMPSF-UHFFFAOYSA-N 0 0 498.973 5.660 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1cccc(Cl)c1)CC2 ZINC000003006617 194201611 /nfs/dbraw/zinc/20/16/11/194201611.db2.gz LGUAGQKDKKIEBL-JOCHJYFZSA-N 0 0 482.920 5.084 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)c1cccc([N+](=O)[O-])c1C)CC2 ZINC000003006845 194201846 /nfs/dbraw/zinc/20/18/46/194201846.db2.gz PYNWZIQOAJLWAS-VWLOTQADSA-N 0 0 490.556 5.356 50 5 JKBARN Cc1c(C(=O)Nc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)c(-c2ccccc2)nn1-c1ccccc1 ZINC000002996017 194197905 /nfs/dbraw/zinc/19/79/05/194197905.db2.gz GLJBRGTYZASJFC-UHFFFAOYSA-N 0 0 490.519 6.801 50 5 JKBARN Cc1ccccc1OCCNC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000002998527 194198548 /nfs/dbraw/zinc/19/85/48/194198548.db2.gz GAKCBSNCGRKUKV-UHFFFAOYSA-N 0 0 460.408 5.523 50 5 JKBARN Cn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1 ZINC000002998976 194198658 /nfs/dbraw/zinc/19/86/58/194198658.db2.gz HFWBBRHDRGOKFP-UHFFFAOYSA-N 0 0 479.949 5.588 50 5 JKBARN O=C(Nc1ccccc1Cl)c1ccccc1Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000002998982 194198679 /nfs/dbraw/zinc/19/86/79/194198679.db2.gz WCUZSGJMLZWECJ-UHFFFAOYSA-N 0 0 450.907 6.368 50 5 JKBARN Cc1c(OC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)ccc2c3ccccc3c(=O)oc12 ZINC000002999149 194198705 /nfs/dbraw/zinc/19/87/05/194198705.db2.gz GRBYIXCVVIQGEZ-JOCHJYFZSA-N 0 0 459.498 5.426 50 5 JKBARN COc1ccccc1CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003026329 194211455 /nfs/dbraw/zinc/21/14/55/194211455.db2.gz NKHFRPPBDUDSST-UHFFFAOYSA-N 0 0 481.357 5.301 50 5 JKBARN Cc1nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn2c(C)c1Cc1c(F)cccc1Cl ZINC000003039072 194214790 /nfs/dbraw/zinc/21/47/90/194214790.db2.gz YZDWTMXPODNKBS-UHFFFAOYSA-N 0 0 457.918 5.325 50 5 JKBARN Cc1ccc(-c2nc(-c3ccc(NC(=O)c4cccc(Br)c4)cc3)no2)cc1[N+](=O)[O-] ZINC000003013703 194206924 /nfs/dbraw/zinc/20/69/24/194206924.db2.gz LLOVMWNBBAVYMZ-UHFFFAOYSA-N 0 0 479.290 5.635 50 5 JKBARN O=C(c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000003020196 194208462 /nfs/dbraw/zinc/20/84/62/194208462.db2.gz IEQMNKZXZCKXOA-UHFFFAOYSA-N 0 0 471.941 5.501 50 5 JKBARN Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Sc4ccc(F)cc4)c([N+](=O)[O-])c3)CC2)c1 ZINC000003020198 194208517 /nfs/dbraw/zinc/20/85/17/194208517.db2.gz ATSUSXSHXBXYNB-UHFFFAOYSA-N 0 0 465.550 5.464 50 5 JKBARN O=C(CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-])NCCC1=CCCCC1 ZINC000003020750 194208663 /nfs/dbraw/zinc/20/86/63/194208663.db2.gz CXOJXPWRFCMHPS-UHFFFAOYSA-N 0 0 491.972 5.738 50 5 JKBARN O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1cccc(Br)c1 ZINC000003105149 194226489 /nfs/dbraw/zinc/22/64/89/194226489.db2.gz WJBAUIHLLCOGGO-FQEVSTJZSA-N 0 0 477.270 5.214 50 5 JKBARN COc1ccc(-c2nnc(SCc3ccc(OC)c([N+](=O)[O-])c3)n2-c2ccccc2)cc1OC ZINC000003094675 194225077 /nfs/dbraw/zinc/22/50/77/194225077.db2.gz XZNJCYSQYPTCSM-UHFFFAOYSA-N 0 0 478.530 5.161 50 5 JKBARN O=C(Nc1cc(Sc2ccccc2)cc([N+](=O)[O-])c1)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000003099321 194225709 /nfs/dbraw/zinc/22/57/09/194225709.db2.gz HIEBHIONCCXQED-UHFFFAOYSA-N 0 0 492.560 6.851 50 5 JKBARN O=C(Nc1cccc(Cl)c1)c1ccc(Cl)c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000003101132 194225873 /nfs/dbraw/zinc/22/58/73/194225873.db2.gz KUKJZNWKDKCRMI-UHFFFAOYSA-N 0 0 475.244 5.314 50 5 JKBARN CCc1cc(Br)c(S[C@H](CC(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2)s1 ZINC000003127878 194229072 /nfs/dbraw/zinc/22/90/72/194229072.db2.gz ACLDGTMVXJXACO-HXUWFJFHSA-N 0 0 476.417 7.088 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nnc(CCCCCCCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)o2)cc1 ZINC000003130645 194229546 /nfs/dbraw/zinc/22/95/46/194229546.db2.gz WYKTYHDWRWSYFP-UHFFFAOYSA-N 0 0 478.465 5.339 50 5 JKBARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OCCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000003170802 194233980 /nfs/dbraw/zinc/23/39/80/194233980.db2.gz DQHNBOQHGSTSPV-UHFFFAOYSA-N 0 0 482.232 5.009 50 5 JKBARN Cc1cc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c2c(c1)oc(=O)c1c2CCCC1 ZINC000003176612 194234751 /nfs/dbraw/zinc/23/47/51/194234751.db2.gz SBFFHRYDYWUEAT-UHFFFAOYSA-N 0 0 464.352 5.608 50 5 JKBARN Cc1nn(-c2ccccc2)c(OC(=O)c2cccnc2Cl)c1Sc1ccccc1[N+](=O)[O-] ZINC000003177580 194235048 /nfs/dbraw/zinc/23/50/48/194235048.db2.gz PYHNCDCJXBAYQZ-UHFFFAOYSA-N 0 0 466.906 5.508 50 5 JKBARN O=C1c2ccccc2C(=CNc2cccc([N+](=O)[O-])c2)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000003191275 194236924 /nfs/dbraw/zinc/23/69/24/194236924.db2.gz BNDHDLRHYRQHPJ-DEDYPNTBSA-N 0 0 453.376 5.254 50 5 JKBARN O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C(=O)N1c1ccc(Oc2ccccc2)cc1 ZINC000003195259 194237514 /nfs/dbraw/zinc/23/75/14/194237514.db2.gz BCWKVQAGDZZJIH-UHFFFAOYSA-N 0 0 497.419 5.888 50 5 JKBARN CCn1c2ccccc2c2cc(NC(=O)/C=C/c3cc([N+](=O)[O-])ccc3OC(F)F)ccc21 ZINC000003196865 194237782 /nfs/dbraw/zinc/23/77/82/194237782.db2.gz VARIPHXKEKWGIN-KPKJPENVSA-N 0 0 451.429 5.976 50 5 JKBARN CC(C)c1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000003119885 194228354 /nfs/dbraw/zinc/22/83/54/194228354.db2.gz BLGNUZYPPJHQRT-UHFFFAOYSA-N 0 0 486.641 7.556 50 5 JKBARN Cc1ccc(C(=O)C[C@H](SCc2c(C)c(C)c(C)c(C)c2C)c2cccc([N+](=O)[O-])c2)cc1 ZINC000003119263 194228376 /nfs/dbraw/zinc/22/83/76/194228376.db2.gz YSUCDSJJACBPSP-NDEPHWFRSA-N 0 0 461.627 7.693 50 5 JKBARN COc1cc(-c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)c3ccccc3n2)cc(OC)c1OC ZINC000003210653 194239554 /nfs/dbraw/zinc/23/95/54/194239554.db2.gz MPJNZJXETDPZNO-UHFFFAOYSA-N 0 0 493.903 5.742 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](OC(=O)c1ccc2ccccc2n1)c1ccccc1 ZINC000003224047 194243353 /nfs/dbraw/zinc/24/33/53/194243353.db2.gz NVXPWOWNJZNHCQ-JOCHJYFZSA-N 0 0 461.861 5.333 50 5 JKBARN Cc1cccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1C ZINC000003234925 194246865 /nfs/dbraw/zinc/24/68/65/194246865.db2.gz ZBRXFMOHUAXIKX-UHFFFAOYSA-N 0 0 494.960 5.295 50 5 JKBARN CC(C)(C)[C@H]1CCc2c(sc3nc4c5ccccc5c(-c5ccc(F)cc5)nn4c(=O)c23)C1 ZINC000003238060 194247657 /nfs/dbraw/zinc/24/76/57/194247657.db2.gz LHDZPPQJFKFABV-INIZCTEOSA-N 0 0 457.574 6.415 50 5 JKBARN O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(SC(F)F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000003240846 194248295 /nfs/dbraw/zinc/24/82/95/194248295.db2.gz VCQKBHFMAHBXKO-UHFFFAOYSA-N 0 0 499.524 5.527 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2F)n1C1CCCC1 ZINC000003260234 194254810 /nfs/dbraw/zinc/25/48/10/194254810.db2.gz DCSGKHKCLCHTQI-AWEZNQCLSA-N 0 0 485.541 5.235 50 5 JKBARN O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1cc([N+](=O)[O-])ccc1Cl ZINC000003260360 194254813 /nfs/dbraw/zinc/25/48/13/194254813.db2.gz VJCIZWJNVXIPMB-UHFFFAOYSA-N 0 0 485.690 5.229 50 5 JKBARN Cc1oc2cc(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2c(=O)c1Oc1ccc(Cl)cc1 ZINC000003264512 194256319 /nfs/dbraw/zinc/25/63/19/194256319.db2.gz YQPQHXFOAPDMJM-UHFFFAOYSA-N 0 0 486.263 6.328 50 5 JKBARN Cc1cc(-c2ccccc2)nc(SCC(=O)N(C)Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1 ZINC000003265924 194256430 /nfs/dbraw/zinc/25/64/30/194256430.db2.gz PIAAOAVOBPDLRP-UHFFFAOYSA-N 0 0 474.542 5.371 50 5 JKBARN O=C1N(c2ccc(Cl)cc2)C(=O)N(c2ccc(Cl)cc2)[C@@]2(C[N+](=O)[O-])CCCCCN12 ZINC000003263766 194256049 /nfs/dbraw/zinc/25/60/49/194256049.db2.gz IHPGVNNEYNKDSQ-OAQYLSRUSA-N 0 0 463.321 5.409 50 5 JKBARN Cc1ccc(-c2csc3nc4c5ccccc5c(Sc5ccccc5)nn4c(=O)c23)cc1C ZINC000003267724 194257190 /nfs/dbraw/zinc/25/71/90/194257190.db2.gz WYPSGGZDGXRDOG-UHFFFAOYSA-N 0 0 465.603 6.892 50 5 JKBARN COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2SCC(=O)N2Cc2ccccc2)cc1[N+](=O)[O-] ZINC000003272936 194258938 /nfs/dbraw/zinc/25/89/38/194258938.db2.gz NJYCARXDYYBRGG-AREMUKBSSA-N 0 0 486.553 5.230 50 5 JKBARN Cc1nc2sc(-c3ccccc3)cc2c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1 ZINC000003285428 194264206 /nfs/dbraw/zinc/26/42/06/194264206.db2.gz YRRJOYYQKUERAN-UHFFFAOYSA-N 0 0 451.529 5.734 50 5 JKBARN COc1ccc(-c2nnc(SCc3cc(=O)oc4ccc5ccccc5c34)n2C(C)C)cc1 ZINC000003295592 194270136 /nfs/dbraw/zinc/27/01/36/194270136.db2.gz KMYHDHHKLWIOII-UHFFFAOYSA-N 0 0 457.555 6.087 50 5 JKBARN O=c1cc(CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c2c(ccc3ccccc32)o1 ZINC000003320661 194280958 /nfs/dbraw/zinc/28/09/58/194280958.db2.gz KBUFSKLKICMUHB-UHFFFAOYSA-N 0 0 496.975 6.591 50 5 JKBARN O=C(O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000003315726 194278616 /nfs/dbraw/zinc/27/86/16/194278616.db2.gz HGSLIVGOTAZKGK-LJQANCHMSA-N 0 0 479.703 6.092 50 5 JKBARN Cc1ccc(C)c(-c2nnc(O[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)c3ccccc32)c1 ZINC000003347583 194294169 /nfs/dbraw/zinc/29/41/69/194294169.db2.gz NRUHJLKMCJVCHT-MRXNPFEDSA-N 0 0 476.920 5.881 50 5 JKBARN O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1c[nH]c2ccccc12 ZINC000003365706 194303236 /nfs/dbraw/zinc/30/32/36/194303236.db2.gz BUXOYQDHQFUCTC-UHFFFAOYSA-N 0 0 462.845 5.000 50 5 JKBARN O=[N+]([O-])c1cc(CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)c2c(c1)COCO2 ZINC000003407026 194314034 /nfs/dbraw/zinc/31/40/34/194314034.db2.gz XETYBPPSKWGPRA-UHFFFAOYSA-N 0 0 453.954 5.384 50 5 JKBARN O=C1/C(=C\c2ccccc2)N=C(SCc2cc([N+](=O)[O-])cc3c2OCOC3)N1c1ccc(F)cc1 ZINC000003416536 194317349 /nfs/dbraw/zinc/31/73/49/194317349.db2.gz HDOSPDHISMVBAF-LSHDLFTRSA-N 0 0 491.500 5.278 50 5 JKBARN Cc1ccc(-c2cc(-c3nnc(SCc4cccc([N+](=O)[O-])c4)n3N)c3ccccc3n2)cc1 ZINC000003424113 194319642 /nfs/dbraw/zinc/31/96/42/194319642.db2.gz BIPGALYNXXWRAW-UHFFFAOYSA-N 0 0 468.542 5.383 50 5 JKBARN O=[N+]([O-])c1ccc2c(c1)nc(SCCOc1ccccc1Cl)n2-c1cccc(C(F)(F)F)c1 ZINC000003439280 194324933 /nfs/dbraw/zinc/32/49/33/194324933.db2.gz LJUYSBMSHOKKBB-UHFFFAOYSA-N 0 0 493.894 6.777 50 5 JKBARN O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003584605 194338959 /nfs/dbraw/zinc/33/89/59/194338959.db2.gz BBRWLWJTTWLKLO-UHFFFAOYSA-N 0 0 464.783 5.630 50 5 JKBARN CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCc3ccccc32)cc1 ZINC000003614608 194340836 /nfs/dbraw/zinc/34/08/36/194340836.db2.gz WTLYCFORGFATNZ-VWLOTQADSA-N 0 0 459.502 5.189 50 5 JKBARN O=[N+]([O-])c1cc2c(c([C@@H]3OCCS3)nn2-c2ccccc2)c(SCc2ccc(Cl)cc2)c1 ZINC000003618853 194341465 /nfs/dbraw/zinc/34/14/65/194341465.db2.gz GWSQUPTZHGJHDO-HSZRJFAPSA-N 0 0 484.002 6.641 50 5 JKBARN COc1cc2ccccc2cc1-c1nnc(-c2cc(I)cc([N+](=O)[O-])c2)o1 ZINC000003622269 194342458 /nfs/dbraw/zinc/34/24/58/194342458.db2.gz BDFQLILUBGVGEM-UHFFFAOYSA-N 0 0 473.226 5.078 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)o1 ZINC000003653341 194350811 /nfs/dbraw/zinc/35/08/11/194350811.db2.gz VMSLICKEUAFGDB-LJQANCHMSA-N 0 0 467.894 5.489 50 5 JKBARN O=[N+]([O-])c1c2nsnc2ccc1Sc1nnc2c3ccccc3n(CCc3ccccc3)c2n1 ZINC000003656648 194353454 /nfs/dbraw/zinc/35/34/54/194353454.db2.gz BHAFTSZUJPBTBT-UHFFFAOYSA-N 0 0 485.554 5.286 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(NC(=O)c3cccc(C)c3)cc2s1 ZINC000003669344 194357603 /nfs/dbraw/zinc/35/76/03/194357603.db2.gz BXZUGBSKXHNRDA-UHFFFAOYSA-N 0 0 465.556 6.066 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2s1 ZINC000003669349 194357639 /nfs/dbraw/zinc/35/76/39/194357639.db2.gz SAJAXUXFGTVNAE-KPKJPENVSA-N 0 0 477.567 6.157 50 5 JKBARN COc1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000003764417 194359907 /nfs/dbraw/zinc/35/99/07/194359907.db2.gz CXPCHOKGNORFRH-RGVLZGJSSA-N 0 0 481.442 5.008 50 5 JKBARN O=[N+]([O-])c1cccc(-c2csc(-n3nc(-c4ccc(Cl)cc4)cc3C(F)(F)F)n2)c1 ZINC000003766618 194360285 /nfs/dbraw/zinc/36/02/85/194360285.db2.gz PVXOFDGBJIRXBT-UHFFFAOYSA-N 0 0 450.829 6.243 50 5 JKBARN O=C1S/C(=C/c2cccc(OCc3cccc4ccccc43)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000003769710 194360817 /nfs/dbraw/zinc/36/08/17/194360817.db2.gz LIRYMSWUCGMPDQ-WGOQTCKBSA-N 0 0 496.544 6.564 50 5 JKBARN COCCOC(=O)[C@H](C)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] ZINC000003884561 194366744 /nfs/dbraw/zinc/36/67/44/194366744.db2.gz WIPUALZJNOPFMS-NSHDSACASA-N 0 0 463.792 5.016 50 5 JKBARN O=C(Nc1cccc(Br)c1)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000003666207 194356948 /nfs/dbraw/zinc/35/69/48/194356948.db2.gz DCGINMYLONWJMW-UHFFFAOYSA-N 0 0 481.224 6.421 50 5 JKBARN O=C(Nc1ccc(Cl)c(Cl)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC1CCCCC1 ZINC000004014474 194369763 /nfs/dbraw/zinc/36/97/63/194369763.db2.gz SCZXHBVWUOPFGQ-UHFFFAOYSA-N 0 0 453.282 5.807 50 5 JKBARN CC(C)(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3o2)cc1 ZINC000004088058 194376525 /nfs/dbraw/zinc/37/65/25/194376525.db2.gz SXTRKOZKDNYCJW-UHFFFAOYSA-N 0 0 474.542 5.827 50 5 JKBARN COc1cc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2Br)ccc1OCc1ccccc1 ZINC000004290373 194387338 /nfs/dbraw/zinc/38/73/38/194387338.db2.gz BOLLHICIJONRJV-XYOKQWHBSA-N 0 0 483.318 5.597 50 5 JKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 ZINC000004426974 194389885 /nfs/dbraw/zinc/38/98/85/194389885.db2.gz YQSWFNWVZHCVHN-XMMPIXPASA-N 0 0 457.515 5.105 50 5 JKBARN Cc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccccc2[N+](=O)[O-])c(C)c1 ZINC000004786445 194398542 /nfs/dbraw/zinc/39/85/42/194398542.db2.gz LJECTCMAZCLOMV-DEOSSOPVSA-N 0 0 453.502 5.489 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)[nH]2)cc1 ZINC000006445697 194427177 /nfs/dbraw/zinc/42/71/77/194427177.db2.gz HVZOOMUIOBSKEL-UHFFFAOYSA-N 0 0 499.162 6.844 50 5 JKBARN CCOc1cccc(C(=O)N2c3ccc([N+](=O)[O-])cc3-c3c(ssc3=S)C2(C)C)c1 ZINC000006631291 194433496 /nfs/dbraw/zinc/43/34/96/194433496.db2.gz LGHIDIHZYCOLEG-UHFFFAOYSA-N 0 0 458.586 6.408 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4cccs4)C[C@@H](C)C[C@@H]3[C@@H]2c2cccs2)n1 ZINC000008455491 194453433 /nfs/dbraw/zinc/45/34/33/194453433.db2.gz ZIIBGJLLXHGQHL-IGRULWSKSA-N 0 0 481.603 5.617 50 5 JKBARN O=C(CSc1nc(-c2ccccc2)nc2c3ccccc3ccc12)N(c1ccccc1)c1ccccc1 ZINC000008445982 194450669 /nfs/dbraw/zinc/45/06/69/194450669.db2.gz XXVYHGALXSHYTG-UHFFFAOYSA-N 0 0 497.623 7.907 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)n1 ZINC000008455408 194453247 /nfs/dbraw/zinc/45/32/47/194453247.db2.gz SKOXSGNLZJALPP-MSXZJTTLSA-N 0 0 467.576 5.371 50 5 JKBARN CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 ZINC000009007931 194502472 /nfs/dbraw/zinc/50/24/72/194502472.db2.gz IYQXIDMUFBFCBY-VWLOTQADSA-N 0 0 487.541 5.079 50 5 JKBARN O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000009011742 194504477 /nfs/dbraw/zinc/50/44/77/194504477.db2.gz SAQWYZMZKCDWJW-UHFFFAOYSA-N 0 0 499.354 5.116 50 5 JKBARN CCn1c(Sc2c(=O)[nH]c3ccc([N+](=O)[O-])cc3c2-c2ccccc2)nnc1-c1ccccc1 ZINC000009041947 194509050 /nfs/dbraw/zinc/50/90/50/194509050.db2.gz PNQWGHPCRSYLHY-UHFFFAOYSA-N 0 0 469.526 5.533 50 5 JKBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)cc1 ZINC000009125088 194549212 /nfs/dbraw/zinc/54/92/12/194549212.db2.gz WQQNIJFWXUXHCL-UHFFFAOYSA-N 0 0 461.474 5.236 50 5 JKBARN Cn1c2ccccc2c(=O)c2c3nc4ccccc4n3c(-c3ccc(Br)cc3)nc21 ZINC000009128854 194557500 /nfs/dbraw/zinc/55/75/00/194557500.db2.gz QORBUMRTVXMTJH-UHFFFAOYSA-N 0 0 455.315 5.317 50 5 JKBARN CCCC(=O)Oc1cn([C@@H](C)CCc2ccccc2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009243668 194628642 /nfs/dbraw/zinc/62/86/42/194628642.db2.gz KALVWYLXAMXSTG-FQEVSTJZSA-N 0 0 468.601 6.689 50 5 JKBARN Cc1nn2c(nc(C(C)(C)C)cc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000009319315 194689525 /nfs/dbraw/zinc/68/95/25/194689525.db2.gz HWCSZGLRMAMFFK-UHFFFAOYSA-N 0 0 475.574 5.641 50 5 JKBARN CSc1nc2sc3c(c2c(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1)CC(C)(C)OC3 ZINC000009317747 194689115 /nfs/dbraw/zinc/68/91/15/194689115.db2.gz BBOMWEZHRRQKEL-UHFFFAOYSA-N 0 0 461.590 5.148 50 5 JKBARN COc1ccccc1[C@H]1C[C@@H](c2ccc(Cl)cc2)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ncnn21 ZINC000009289057 194664975 /nfs/dbraw/zinc/66/49/75/194664975.db2.gz RSPBVFAWBFJCEW-FCHUYYIVSA-N 0 0 489.919 5.230 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@H](c2ccccc2Cl)C[C@@H]1c1ccccc1 ZINC000009289048 194665030 /nfs/dbraw/zinc/66/50/30/194665030.db2.gz FZYWEMXLWQDXTE-YADHBBJMSA-N 0 0 459.893 5.221 50 5 JKBARN C[C@@H]1CCc2sc3c(c2C1)c1ncnn1c1nnc(SCc2ccc(Cl)cc2Cl)n31 ZINC000009292029 194667531 /nfs/dbraw/zinc/66/75/31/194667531.db2.gz BUKYAETXWDAVIQ-SNVBAGLBSA-N 0 0 475.430 5.711 50 5 JKBARN Clc1ccc(CSc2nnc3n4ncnc4c4c5c(sc4n23)CCCC5)c(Cl)c1 ZINC000009344673 194702293 /nfs/dbraw/zinc/70/22/93/194702293.db2.gz JHFLBMVSJRXTCE-UHFFFAOYSA-N 0 0 461.403 5.465 50 5 JKBARN CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 ZINC000009347653 194705125 /nfs/dbraw/zinc/70/51/25/194705125.db2.gz FXDNQQOMWMAKBR-RUZDIDTESA-N 0 0 487.541 5.079 50 5 JKBARN Cc1cc(N2C(=O)c3oc4c(Cl)cc(Cl)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000009348477 194706132 /nfs/dbraw/zinc/70/61/32/194706132.db2.gz PDGUDROXNHFYDA-QGZVFWFLSA-N 0 0 472.240 5.054 50 5 JKBARN C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009403216 194741995 /nfs/dbraw/zinc/74/19/95/194741995.db2.gz AMRCNGPWTSMRCE-CQSZACIVSA-N 0 0 483.937 5.267 50 5 JKBARN Cc1ccccc1-n1c(=O)c2cc(Br)ccc2nc1/C=C/c1cccc([N+](=O)[O-])c1 ZINC000009428377 194770037 /nfs/dbraw/zinc/77/00/37/194770037.db2.gz MWJRVTBDSQLBBJ-FMIVXFBMSA-N 0 0 462.303 5.535 50 5 JKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009720311 194916579 /nfs/dbraw/zinc/91/65/79/194916579.db2.gz NTZDHWBBQNSLKT-OAQYLSRUSA-N 0 0 486.616 6.028 50 5 JKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3cccs3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000009720306 194916596 /nfs/dbraw/zinc/91/65/96/194916596.db2.gz JCIFSRAWOUDCNO-MBBDBFLNSA-N 0 0 494.661 5.636 50 5 JKBARN Cc1ccc2c(c1)c(=O)c1ccccc1n2CCCC(=O)Nc1ccc(Br)cn1 ZINC000009861317 195001806 /nfs/dbraw/zinc/00/18/06/195001806.db2.gz WUPXJILYRAQWHW-UHFFFAOYSA-N 0 0 450.336 5.040 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000009861247 195001910 /nfs/dbraw/zinc/00/19/10/195001910.db2.gz ZKQJEHQNSOFETK-UHFFFAOYSA-N 0 0 454.913 6.239 50 5 JKBARN O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 ZINC000009892000 195015680 /nfs/dbraw/zinc/01/56/80/195015680.db2.gz UVIHDTMXSIKRKU-UHFFFAOYSA-N 0 0 478.593 5.055 50 5 JKBARN O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1 ZINC000009891903 195015688 /nfs/dbraw/zinc/01/56/88/195015688.db2.gz CYLNOKYRQPZRGM-UHFFFAOYSA-N 0 0 495.023 5.447 50 5 JKBARN Cc1cccc(N(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000009892696 195016597 /nfs/dbraw/zinc/01/65/97/195016597.db2.gz KORQVYLCWWXUKP-UHFFFAOYSA-N 0 0 475.244 5.000 50 5 JKBARN CCCc1sc(N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)nc1-c1ccccc1 ZINC000009934322 195026963 /nfs/dbraw/zinc/02/69/63/195026963.db2.gz MWEXWRYCAVXEQR-UHFFFAOYSA-N 0 0 463.607 5.572 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccnn1Cc1cccc(Cl)c1Cl ZINC000012609356 195053668 /nfs/dbraw/zinc/05/36/68/195053668.db2.gz ZCPZXABFXDBNAU-UHFFFAOYSA-N 0 0 477.351 5.345 50 5 JKBARN Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc12 ZINC000012616950 195055242 /nfs/dbraw/zinc/05/52/42/195055242.db2.gz HQYRLSDLOFGMRD-CYBMUJFWSA-N 0 0 484.921 5.141 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](OC(=O)C1(c2ccc(F)cc2)CCCC1)c1ccccc1 ZINC000012616466 195055299 /nfs/dbraw/zinc/05/52/99/195055299.db2.gz PNLODVCYNCPKFH-HSZRJFAPSA-N 0 0 496.922 6.122 50 5 JKBARN Cc1ccc(NC(=O)[C@@H](OC(=O)CCc2nc3ccccc3s2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012617001 195055452 /nfs/dbraw/zinc/05/54/52/195055452.db2.gz XQLWRKRTKQIYQS-DEOSSOPVSA-N 0 0 475.526 5.369 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](OC(=O)c1cnc(Cl)c(Cl)c1)c1ccccc1 ZINC000012623255 195058145 /nfs/dbraw/zinc/05/81/45/195058145.db2.gz HOCWRXVPTPHRLC-QGZVFWFLSA-N 0 0 480.691 5.487 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](OC(=O)c1cnc(Cl)c(Cl)c1)c1ccccc1 ZINC000012623258 195058204 /nfs/dbraw/zinc/05/82/04/195058204.db2.gz HOCWRXVPTPHRLC-KRWDZBQOSA-N 0 0 480.691 5.487 50 5 JKBARN CCc1ccc(C(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000012624706 195059159 /nfs/dbraw/zinc/05/91/59/195059159.db2.gz DJWIXAGWHPKGMR-FYYLOGMGSA-N 0 0 471.542 5.058 50 5 JKBARN O=C(O[C@@H](C(=O)c1c[nH]c2ccccc21)c1ccccc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000012639058 195069495 /nfs/dbraw/zinc/06/94/95/195069495.db2.gz TWGFZCIWNOJSOU-AREMUKBSSA-N 0 0 469.497 5.457 50 5 JKBARN Cc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1 ZINC000012641786 195071610 /nfs/dbraw/zinc/07/16/10/195071610.db2.gz WIEMQGCDCVBELW-UHFFFAOYSA-N 0 0 494.960 5.295 50 5 JKBARN Cc1ccc2c(COC(=O)c3ccc(N4CCCCCC4)c([N+](=O)[O-])c3)cc(=O)oc2c1C ZINC000012641850 195071668 /nfs/dbraw/zinc/07/16/68/195071668.db2.gz SAXHVTVJZVTSOX-UHFFFAOYSA-N 0 0 450.491 5.055 50 5 JKBARN Cn1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2nc3ccccc3n2C)c1-c1ccc([N+](=O)[O-])cc1 ZINC000012643329 195072348 /nfs/dbraw/zinc/07/23/48/195072348.db2.gz JJQRHBDOPQLRJG-UHFFFAOYSA-N 0 0 454.446 5.124 50 5 JKBARN CCCC(=O)Nc1ccc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc1Cl ZINC000012651639 195076267 /nfs/dbraw/zinc/07/62/67/195076267.db2.gz PFSHQNLPAUTVRQ-UHFFFAOYSA-N 0 0 458.946 5.475 50 5 JKBARN CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(OCC)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000012630507 195062626 /nfs/dbraw/zinc/06/26/26/195062626.db2.gz RXCDIXINLNPJHL-UHFFFAOYSA-N 0 0 493.951 5.976 50 5 JKBARN Cc1ccc(-c2nc(NC(=O)c3ccccc3Cl)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000012630866 195062887 /nfs/dbraw/zinc/06/28/87/195062887.db2.gz JYBAUAQRXQWEEP-UHFFFAOYSA-N 0 0 463.946 6.908 50 5 JKBARN O=C(C1CCCCC1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000012631413 195063817 /nfs/dbraw/zinc/06/38/17/195063817.db2.gz MZOBLMHJOUWZBD-HBSZIVNGSA-N 0 0 488.544 6.206 50 5 JKBARN O=C(C1CCCCC1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000012631406 195063915 /nfs/dbraw/zinc/06/39/15/195063915.db2.gz MZOBLMHJOUWZBD-VDDKRMBASA-N 0 0 488.544 6.206 50 5 JKBARN Cc1nc(N2CCCCC2)sc1C(=O)c1ccc(Nc2ccc(C)c(C)c2)c([N+](=O)[O-])c1 ZINC000012632911 195064860 /nfs/dbraw/zinc/06/48/60/195064860.db2.gz AGWHXOGTNFGRIQ-UHFFFAOYSA-N 0 0 450.564 5.941 50 5 JKBARN C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2[N+](=O)[O-])C1 ZINC000012653360 195077007 /nfs/dbraw/zinc/07/70/07/195077007.db2.gz LKYIMDDKDKNHPT-ZIAGYGMSSA-N 0 0 465.333 5.424 50 5 JKBARN Nc1ccc(C(=O)O[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1[N+](=O)[O-] ZINC000012657469 195078410 /nfs/dbraw/zinc/07/84/10/195078410.db2.gz VZPIUXXZMMIPTQ-IBGZPJMESA-N 0 0 460.273 5.021 50 5 JKBARN Cc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc43)n2-c2ccccc2C)c([N+](=O)[O-])c1 ZINC000012657817 195078700 /nfs/dbraw/zinc/07/87/00/195078700.db2.gz YXLSRSZGIQGSIF-UHFFFAOYSA-N 0 0 498.568 5.671 50 5 JKBARN CC(=O)N(c1nc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)cs1)c1ccc(C)c(C)c1 ZINC000012741523 195101047 /nfs/dbraw/zinc/10/10/47/195101047.db2.gz XIFNERCCQSBTJS-WEVVVXLNSA-N 0 0 450.545 6.133 50 5 JKBARN CCOc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1 ZINC000012844840 195151751 /nfs/dbraw/zinc/15/17/51/195151751.db2.gz DOTFWGNERDSRHW-CYBMUJFWSA-N 0 0 492.479 5.589 50 5 JKBARN CCOc1ccc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)Cl)n3n2)c([N+](=O)[O-])c1 ZINC000012845355 195151885 /nfs/dbraw/zinc/15/18/85/195151885.db2.gz YVZSIBVRRZBNOP-UHFFFAOYSA-N 0 0 493.879 5.305 50 5 JKBARN Cc1cc(Br)cc(C)c1NC(=S)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000012855179 195157039 /nfs/dbraw/zinc/15/70/39/195157039.db2.gz FMHQHPGMMRGQFM-UHFFFAOYSA-N 0 0 474.336 5.361 50 5 JKBARN O=C(NC(=S)Nc1ccc2c(c1)oc1ccccc12)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000012858620 195158517 /nfs/dbraw/zinc/15/85/17/195158517.db2.gz ASRVPCPEEDXFNQ-UHFFFAOYSA-N 0 0 457.467 5.881 50 5 JKBARN Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCc3cccc([N+](=O)[O-])c3)n2n1 ZINC000020643428 195194242 /nfs/dbraw/zinc/19/42/42/195194242.db2.gz JHMDOTPFNCPTSN-UHFFFAOYSA-N 0 0 495.568 5.379 50 5 JKBARN O=C(Nc1nccs1)c1cc2cc([N+](=O)[O-])ccc2o/c1=N\c1cccc(Br)c1 ZINC000020616597 195188308 /nfs/dbraw/zinc/18/83/08/195188308.db2.gz LUJKSMFLKZOXAW-PYCFMQQDSA-N 0 0 471.292 5.045 50 5 JKBARN CCCC(=O)OCCNc1cc(Sc2c(Cl)cccc2Cl)c2nonc2c1[N+](=O)[O-] ZINC000020684520 195204774 /nfs/dbraw/zinc/20/47/74/195204774.db2.gz KHDKPJXANPIHPS-UHFFFAOYSA-N 0 0 471.322 5.344 50 5 JKBARN Cc1cc(-n2c(=O)c3ccccc3nc2/C=C/c2cccc([N+](=O)[O-])c2)ccc1Br ZINC000020662513 195196086 /nfs/dbraw/zinc/19/60/86/195196086.db2.gz DCOCFTZVJHJAST-FMIVXFBMSA-N 0 0 462.303 5.535 50 5 JKBARN CSc1ccc(/C=C2/C(=O)N(c3cc(C)cc(C)c3)[C@H](c3cccc([N+](=O)[O-])c3)S2(=O)=O)cc1 ZINC000020662761 195196322 /nfs/dbraw/zinc/19/63/22/195196322.db2.gz MLUPESJJOPNWDR-PNZYDNNZSA-N 0 0 494.594 5.435 50 5 JKBARN O=c1c2ccc(Cl)cc2nc(/C=C/c2ccc(OC(F)F)cc2)n1-c1cccc([N+](=O)[O-])c1 ZINC000020662659 195196371 /nfs/dbraw/zinc/19/63/71/195196371.db2.gz PITMYQYPQRSYHC-IZZDOVSWSA-N 0 0 469.831 5.719 50 5 JKBARN CCOc1ccc(N2C(=O)/C(=C\C=C\c3ccccc3)S(=O)(=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020662721 195196495 /nfs/dbraw/zinc/19/64/95/195196495.db2.gz CNQZGNUAZOKXCR-YNSWCXOUSA-N 0 0 490.537 5.051 50 5 JKBARN CCOc1ccc(N2C(=O)/C(=C\C=C\c3ccccc3)S(=O)(=O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020662719 195196516 /nfs/dbraw/zinc/19/65/16/195196516.db2.gz CNQZGNUAZOKXCR-SZKIPWSPSA-N 0 0 490.537 5.051 50 5 JKBARN CCc1ccccc1NC(=O)c1ccc(N2CCN(c3ccccc3Cl)CC2)c([N+](=O)[O-])c1 ZINC000020664650 195197716 /nfs/dbraw/zinc/19/77/16/195197716.db2.gz FKGVPOGPICOOFQ-UHFFFAOYSA-N 0 0 464.953 5.390 50 5 JKBARN Cc1cccc(N2CCN(c3ccc(C(=O)Nc4ccc(C(F)(F)F)cc4)cc3[N+](=O)[O-])CC2)c1C ZINC000020664670 195197731 /nfs/dbraw/zinc/19/77/31/195197731.db2.gz KEPIDRXILPLKTK-UHFFFAOYSA-N 0 0 498.505 5.809 50 5 JKBARN O=C(Nc1cc(Sc2ccc(F)cc2)cc([N+](=O)[O-])c1)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000020767522 195222872 /nfs/dbraw/zinc/22/28/72/195222872.db2.gz AFGSRKFKPFHNGR-QHCPKHFHSA-N 0 0 495.532 5.625 50 5 JKBARN CC(=O)N1N=C(c2ccccc2OCc2cccc(Br)c2)O[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000021091214 195274749 /nfs/dbraw/zinc/27/47/49/195274749.db2.gz WRPDJHRYOILQAB-QHCPKHFHSA-N 0 0 496.317 5.175 50 5 JKBARN CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000021092572 195275065 /nfs/dbraw/zinc/27/50/65/195275065.db2.gz RJSPTBNOUBTTNQ-QHCPKHFHSA-N 0 0 499.310 5.393 50 5 JKBARN CC(C)c1ccc(N2C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc3S2(=O)=O)cc1 ZINC000021117711 195279375 /nfs/dbraw/zinc/27/93/75/195279375.db2.gz SWFDCCBLQLBODA-UHFFFAOYSA-N 0 0 451.504 5.054 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nnc(CSc3ncnc4scc(-c5ccc(F)cc5)c43)o2)cc1 ZINC000021120431 195279695 /nfs/dbraw/zinc/27/96/95/195279695.db2.gz DGIGMWNZOIFOOY-UHFFFAOYSA-N 0 0 465.491 5.748 50 5 JKBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1C ZINC000021284819 195293397 /nfs/dbraw/zinc/29/33/97/195293397.db2.gz SREVBFVAKLEAFO-UHFFFAOYSA-N 0 0 494.960 5.295 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCCN1C(=O)c2cccc3cccc(c32)C1=O)c1cccc(F)c1 ZINC000021487066 195303170 /nfs/dbraw/zinc/30/31/70/195303170.db2.gz WOQHPKNCKNQBEV-UHFFFAOYSA-N 0 0 497.482 5.220 50 5 JKBARN O=c1nc(SC/C(=C/Cl)Sc2ccc([N+](=O)[O-])cc2)[nH]c2sc3c(c21)CCCC3 ZINC000057505513 195349318 /nfs/dbraw/zinc/34/93/18/195349318.db2.gz MNDGCQAIWUXEIH-LCYFTJDESA-N 0 0 466.009 6.149 50 5 JKBARN CN(Cc1ccccc1NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)OC(C)(C)C ZINC000058017573 195362761 /nfs/dbraw/zinc/36/27/61/195362761.db2.gz ULMKLIHSVNGXNY-UHFFFAOYSA-N 0 0 471.557 5.160 50 5 JKBARN Cc1c(Sc2ccccc2[N+](=O)[O-])c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000096022720 129953259 /nfs/dbraw/zinc/95/32/59/129953259.db2.gz OZHIGOPKJBQNNE-UHFFFAOYSA-N 0 0 478.442 5.355 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1[N+](=O)[O-])NCc1ccccc1 ZINC000096275392 130011382 /nfs/dbraw/zinc/01/13/82/130011382.db2.gz AJRNJUYGLZPKQD-MHZLTWQESA-N 0 0 489.575 6.436 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1[N+](=O)[O-])NCc1ccco1 ZINC000096275479 130011745 /nfs/dbraw/zinc/01/17/45/130011745.db2.gz BWMNEQXRUFWSSM-VWLOTQADSA-N 0 0 479.536 6.029 50 5 JKBARN Cc1ccc([C@H](CC(=O)N2CCCC2)c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1 ZINC000096275903 130012921 /nfs/dbraw/zinc/01/29/21/130012921.db2.gz JSTHWZVHAACOOG-VWLOTQADSA-N 0 0 467.569 6.051 50 5 JKBARN Cc1ccc(-c2noc(CCN(Cc3ccco3)C(=O)c3cccc([N+](=O)[O-])c3)n2)cc1Cl ZINC000096276059 130013195 /nfs/dbraw/zinc/01/31/95/130013195.db2.gz OIXZJSBDHUDJEA-UHFFFAOYSA-N 0 0 466.881 5.085 50 5 JKBARN Cc1ccc([C@@H](CC(=O)NCC(C)C)c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1 ZINC000096278739 130021398 /nfs/dbraw/zinc/02/13/98/130021398.db2.gz VWNBGRSEQXDVOP-RUZDIDTESA-N 0 0 469.585 6.200 50 5 JKBARN O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Cl)c1)NC[C@H]1COc2ccccc2O1 ZINC000096290020 130038342 /nfs/dbraw/zinc/03/83/42/130038342.db2.gz FLMHYJNLZXHKCP-PMACEKPBSA-N 0 0 491.931 5.208 50 5 JKBARN O=C1C[C@@H](c2ccccc2)C(=O)N1c1ccc(Nc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000102783878 130300469 /nfs/dbraw/zinc/30/04/69/130300469.db2.gz FYBKVYAXCHGNQI-VWLOTQADSA-N 0 0 493.519 5.965 50 5 JKBARN O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1ccc(N[C@@H](Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000102784993 130301763 /nfs/dbraw/zinc/30/17/63/130301763.db2.gz NAVYTIZMNSCMAS-ARNLJNQMSA-N 0 0 467.525 5.446 50 5 JKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 ZINC000013302032 518202066 /nfs/dbraw/zinc/20/20/66/518202066.db2.gz OICFMWBDNMEDPC-OVSDAQIJSA-N 0 0 471.944 6.685 50 5 JKBARN CC(C)(C)N(CC(=O)N(Cc1cccs1)Cc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000035794957 518699542 /nfs/dbraw/zinc/69/95/42/518699542.db2.gz IINIRRBKXKAUDQ-UHFFFAOYSA-N 0 0 465.575 5.126 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Nc2ccccc2Sc2ncc([N+](=O)[O-])cc2C(F)(F)F)cc1 ZINC000012370039 519021579 /nfs/dbraw/zinc/02/15/79/519021579.db2.gz VKWZZWUHVUPJEB-UHFFFAOYSA-N 0 0 475.492 6.710 50 5 JKBARN CC(=O)N1c2ccccc2[C@H](N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc2)C[C@H]1C ZINC000008926065 519640901 /nfs/dbraw/zinc/64/09/01/519640901.db2.gz UVEFOPZRKZZFEY-VOIUYBSRSA-N 0 0 474.473 5.036 50 5 JKBARN CC(=O)Sc1nc(-c2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cnc1-c1ccccc1 ZINC000025586236 519759989 /nfs/dbraw/zinc/75/99/89/519759989.db2.gz PKJXVZGJDFOWPD-UHFFFAOYSA-N 0 0 487.497 6.009 50 5 JKBARN CC(C)Oc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)n1 ZINC000035793757 519785644 /nfs/dbraw/zinc/78/56/44/519785644.db2.gz JQYAWJMHQILKMA-UHFFFAOYSA-N 0 0 495.898 5.675 50 5 JKBARN CCCC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000009030729 519862190 /nfs/dbraw/zinc/86/21/90/519862190.db2.gz VIMLNVUNMLBEJD-UHFFFAOYSA-N 0 0 456.520 5.050 50 5 JKBARN CCCN1c2ccc(-c3noc(-c4cccc([N+](=O)[O-])c4C)n3)cc2Sc2ccccc2C1=O ZINC000064980211 519865003 /nfs/dbraw/zinc/86/50/03/519865003.db2.gz HEMOVNILLYVMBK-UHFFFAOYSA-N 0 0 472.526 6.142 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(Cl)c2)c1=O ZINC000008871135 520138276 /nfs/dbraw/zinc/13/82/76/520138276.db2.gz ZTHRCIVLCZHTNN-UHFFFAOYSA-N 0 0 475.980 5.834 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)c1=O ZINC000002448938 520138587 /nfs/dbraw/zinc/13/85/87/520138587.db2.gz JJVRKNNVIDSYDQ-UHFFFAOYSA-N 0 0 479.506 6.191 50 5 JKBARN CCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCCCCCCCC2 ZINC000002759837 520221525 /nfs/dbraw/zinc/22/15/25/520221525.db2.gz AOVPBHRWEIMTQF-UHFFFAOYSA-N 0 0 472.607 6.695 50 5 JKBARN CCCCCOC(=O)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1c3c(sc12)CCCC3 ZINC000006146628 520230266 /nfs/dbraw/zinc/23/02/66/520230266.db2.gz GTNCPZMSUJLSNQ-UHFFFAOYSA-N 0 0 460.559 5.165 50 5 JKBARN CC1(C)C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc2N1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000012436446 520240272 /nfs/dbraw/zinc/24/02/72/520240272.db2.gz HJZCPQIHIOEFHO-UHFFFAOYSA-N 0 0 484.339 5.874 50 5 JKBARN CCOP(=O)(OCC)c1nc(-c2ccc([N+](=O)[O-])cc2)oc1NCc1ccccc1Cl ZINC000016753254 520243212 /nfs/dbraw/zinc/24/32/12/520243212.db2.gz YBOYOSSYBJVRIK-UHFFFAOYSA-N 0 0 465.830 5.407 50 5 JKBARN CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(C)c([N+](=O)[O-])c1 ZINC000002921126 520543886 /nfs/dbraw/zinc/54/38/86/520543886.db2.gz QTYCGXWVRKWMRO-UHFFFAOYSA-N 0 0 484.936 5.050 50 5 JKBARN CCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccccc1-2 ZINC000002913235 520572375 /nfs/dbraw/zinc/57/23/75/520572375.db2.gz IEDPQDFKWVHHOL-NRFANRHFSA-N 0 0 461.503 5.712 50 5 JKBARN CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)NC2=O)cc1[N+](=O)[O-] ZINC000016729665 520823371 /nfs/dbraw/zinc/82/33/71/520823371.db2.gz CBHSFIXMRYROLJ-WQRHYEAKSA-N 0 0 452.517 5.175 50 5 JKBARN CCCCOc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OCc2ccccc2)cc1 ZINC000016115469 520862264 /nfs/dbraw/zinc/86/22/64/520862264.db2.gz DERNGSZCFGHQRA-BWAHOGKJSA-N 0 0 474.513 5.288 50 5 JKBARN CCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000002998999 520929022 /nfs/dbraw/zinc/92/90/22/520929022.db2.gz OLZVXADDKITMFE-UHFFFAOYSA-N 0 0 468.375 5.762 50 5 JKBARN CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000002264602 521104343 /nfs/dbraw/zinc/10/43/43/521104343.db2.gz QWOGAQUXLROIIM-HSZRJFAPSA-N 0 0 493.581 5.006 50 5 JKBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(C)cc2)c3=O)cc1 ZINC000002253250 521264551 /nfs/dbraw/zinc/26/45/51/521264551.db2.gz CBTFBJOQKLFOJE-UHFFFAOYSA-N 0 0 487.607 6.291 50 5 JKBARN CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1cccc([N+](=O)[O-])c1 ZINC000002274078 521286439 /nfs/dbraw/zinc/28/64/39/521286439.db2.gz CYTSUDUTBSICGR-UHFFFAOYSA-N 0 0 458.586 6.408 50 5 JKBARN CCOC(=O)c1c(C)c(C(=O)NC2CCCCC2)sc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002758732 521385506 /nfs/dbraw/zinc/38/55/06/521385506.db2.gz MDWPGOHACZPPIT-UHFFFAOYSA-N 0 0 493.969 5.110 50 5 JKBARN CCCc1ccc(-c2csc(NC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)n2)cc1 ZINC000008824563 521387916 /nfs/dbraw/zinc/38/79/16/521387916.db2.gz GLEMNLQVACSDFW-UHFFFAOYSA-N 0 0 480.575 5.203 50 5 JKBARN CCOC(=O)c1c2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2oc1-c1ccc(OC)cc1 ZINC000008922851 521420347 /nfs/dbraw/zinc/42/03/47/521420347.db2.gz XIDCKMYNRMGUJG-UHFFFAOYSA-N 0 0 461.426 5.413 50 5 JKBARN CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc(OCC)cc1[N+](=O)[O-] ZINC000016345711 521426127 /nfs/dbraw/zinc/42/61/27/521426127.db2.gz IUNQSLIBTPFKOO-UHFFFAOYSA-N 0 0 471.560 5.708 50 5 JKBARN CCOc1ccccc1-c1cc(C(=O)Nc2ccc(F)cc2[N+](=O)[O-])c2cc(Cl)ccc2n1 ZINC000016392606 521440264 /nfs/dbraw/zinc/44/02/64/521440264.db2.gz ZJYJCOHUKWFMIK-UHFFFAOYSA-N 0 0 465.868 6.254 50 5 JKBARN COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000006239360 521906253 /nfs/dbraw/zinc/90/62/53/521906253.db2.gz ZAEFJKLHUUBQSA-UHFFFAOYSA-N 0 0 463.515 5.026 50 5 JKBARN CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccccc4[N+](=O)[O-])c3)nc2c1 ZINC000001850651 522043433 /nfs/dbraw/zinc/04/34/33/522043433.db2.gz DAHYWVJWSFELHG-HNNXBMFYSA-N 0 0 479.920 6.587 50 5 JKBARN CN(C)c1nc2ccc(Oc3ccc([N+](=O)[O-])cc3C(=O)c3ccc(Cl)cc3)cc2s1 ZINC000012414069 522338129 /nfs/dbraw/zinc/33/81/29/522338129.db2.gz CBTKTRVEAFSVHF-UHFFFAOYSA-N 0 0 453.907 5.947 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cccc(F)c2)c(=O)n1CCc1ccccc1 ZINC000002301607 522467908 /nfs/dbraw/zinc/46/79/08/522467908.db2.gz KFRZZNNVJKSGKS-UHFFFAOYSA-N 0 0 463.516 5.228 50 5 JKBARN COc1cc(COC(=O)N2[C@@H]3Cc4ccccc4[C@@]2(C)c2ccccc23)c([N+](=O)[O-])cc1OC ZINC000086033046 522498402 /nfs/dbraw/zinc/49/84/02/522498402.db2.gz WZDXUEMCALAOAY-GJZUVCINSA-N 0 0 460.486 5.125 50 5 JKBARN COc1cc(OC)c([C@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000013571547 522836627 /nfs/dbraw/zinc/83/66/27/522836627.db2.gz UMCRCAJEFVTDOE-DEOSSOPVSA-N 0 0 498.491 5.018 50 5 JKBARN COCc1cc(C)nc2sc3c(c21)N[C@@H](c1ccccc1[N+](=O)[O-])N(Cc1ccco1)C3=O ZINC000020446524 522919921 /nfs/dbraw/zinc/91/99/21/522919921.db2.gz AUXSWIGUQDNDPF-OAQYLSRUSA-N 0 0 464.503 5.019 50 5 JKBARN COCc1cc(C)nc2sc3c(c21)N[C@H](c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)C3=O ZINC000020446504 522920083 /nfs/dbraw/zinc/92/00/83/522920083.db2.gz GGFIXYMROQMCCC-QHCPKHFHSA-N 0 0 474.542 5.426 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 ZINC000016360977 522981944 /nfs/dbraw/zinc/98/19/44/522981944.db2.gz UTCUZHWTDKEZRS-UHFFFAOYSA-N 0 0 450.545 5.997 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc21 ZINC000016226069 522982036 /nfs/dbraw/zinc/98/20/36/522982036.db2.gz ZPLHBVVSRFBCJZ-UHFFFAOYSA-N 0 0 478.302 5.833 50 5 JKBARN COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)cc1)=NCC2 ZINC000033683414 523023088 /nfs/dbraw/zinc/02/30/88/523023088.db2.gz PEVJQNYLUQXGQH-UHFFFAOYSA-N 0 0 474.517 5.152 50 5 JKBARN COc1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCC2)c(OC)c1OC ZINC000095473743 523081636 /nfs/dbraw/zinc/08/16/36/523081636.db2.gz HHKBTKGFETYJTB-UHFFFAOYSA-N 0 0 475.501 5.550 50 5 JKBARN COc1ccc(-c2cc(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc3sc(=O)oc32)cc1 ZINC000016749847 523114566 /nfs/dbraw/zinc/11/45/66/523114566.db2.gz CYJFRJFTNIQZRV-UHFFFAOYSA-N 0 0 457.847 5.311 50 5 JKBARN COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000016227038 523120518 /nfs/dbraw/zinc/12/05/18/523120518.db2.gz AOYYKUQRXWSLOG-UHFFFAOYSA-N 0 0 499.523 5.619 50 5 JKBARN CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1[C@@H]1C[C@H]1c1ccc(C)cc1 ZINC000020214438 523227679 /nfs/dbraw/zinc/22/76/79/523227679.db2.gz ROUUXRFAZZHYJM-DLBZAZTESA-N 0 0 471.970 5.170 50 5 JKBARN COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(C)cc32)cc1[N+](=O)[O-] ZINC000008861312 523589798 /nfs/dbraw/zinc/58/97/98/523589798.db2.gz SUKXTKMKCMRUGV-UHFFFAOYSA-N 0 0 470.481 5.475 50 5 JKBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccccc2Cl)c(Cl)c1 ZINC000027521586 523618998 /nfs/dbraw/zinc/61/89/98/523618998.db2.gz MNGYVHMRCSSHRF-CIAFOILYSA-N 0 0 486.311 5.320 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2C)cc1[N+](=O)[O-] ZINC000002225434 523681517 /nfs/dbraw/zinc/68/15/17/523681517.db2.gz SCYGHYHGSZKBBI-UHFFFAOYSA-N 0 0 476.514 5.155 50 5 JKBARN CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 ZINC000016662439 523748243 /nfs/dbraw/zinc/74/82/43/523748243.db2.gz WSFCRRXLFQENNS-XLHSGLJYSA-N 0 0 492.531 5.310 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000008743205 523878076 /nfs/dbraw/zinc/87/80/76/523878076.db2.gz JAWFJONXBRYERJ-JTHBVZDNSA-N 0 0 470.312 6.153 50 5 JKBARN Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)nc2c1 ZINC000022751190 524086519 /nfs/dbraw/zinc/08/65/19/524086519.db2.gz AJWJHZNZTLZCPC-UHFFFAOYSA-N 0 0 492.919 5.454 50 5 JKBARN COc1ccc(CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)cc1[N+](=O)[O-] ZINC000002205483 524127281 /nfs/dbraw/zinc/12/72/81/524127281.db2.gz KTZYUHAKOCXNPA-UHFFFAOYSA-N 0 0 477.523 5.306 50 5 JKBARN Cc1cccc(-n2c(SCc3ccc(C(N)=O)cc3[N+](=O)[O-])nnc2-c2c[nH]c3ccccc32)c1 ZINC000016560678 524140176 /nfs/dbraw/zinc/14/01/76/524140176.db2.gz XGCDBXKZWLDUDZ-UHFFFAOYSA-N 0 0 484.541 5.023 50 5 JKBARN Cc1cccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccc(Cl)cc2)c3=O)c1 ZINC000002255908 524140276 /nfs/dbraw/zinc/14/02/76/524140276.db2.gz LNQURSXFEKOEOK-UHFFFAOYSA-N 0 0 451.917 5.294 50 5 JKBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(C)cc(C)c1 ZINC000027522118 524193040 /nfs/dbraw/zinc/19/30/40/524193040.db2.gz KYSWWDAXICTKOQ-XKZIYDEJSA-N 0 0 479.920 5.283 50 5 JKBARN Cc1cc(C(F)(F)F)nc2sc3c4nc(COc5ccc(Cl)c(C)c5)nn4cnc3c21 ZINC000033027824 524206944 /nfs/dbraw/zinc/20/69/44/524206944.db2.gz ALGLHSAOADVVLA-UHFFFAOYSA-N 0 0 463.872 5.755 50 5 JKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(Cn6cc(Cl)cn6)cc5)nc34)c21 ZINC000022821275 524207044 /nfs/dbraw/zinc/20/70/44/524207044.db2.gz JGTQQDMXENCCPX-UHFFFAOYSA-N 0 0 499.909 5.780 50 5 JKBARN Cc1cc(C(F)(F)F)nc2sc3c4nc(COc5ccc(Cl)cc5C)nn4cnc3c21 ZINC000033027838 524207357 /nfs/dbraw/zinc/20/73/57/524207357.db2.gz VDKQKWHXLFQBEP-UHFFFAOYSA-N 0 0 463.872 5.755 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cc(-c6ccc(F)cc6)[nH]n5)nc34)c21 ZINC000033327018 524207373 /nfs/dbraw/zinc/20/73/73/524207373.db2.gz RSXUFJVZGRLTFE-UHFFFAOYSA-N 0 0 451.437 5.329 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc([C@@H](C)Oc5cccc6ccccc65)nc34)c21 ZINC000033327006 524209059 /nfs/dbraw/zinc/20/90/59/524209059.db2.gz FKWIMWDWAUKTIR-CYBMUJFWSA-N 0 0 461.497 6.426 50 5 JKBARN Cc1cc(C(F)F)nn1[C@H](C)c1nc2c3sc4nc(C(F)(F)F)cc(C)c4c3ncn2n1 ZINC000022578959 524209347 /nfs/dbraw/zinc/20/93/47/524209347.db2.gz FSZIXFVLTVMWAM-SECBINFHSA-N 0 0 467.427 5.266 50 5 JKBARN Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4[N+](=O)[O-])sc3c2)c1 ZINC000012462744 524218315 /nfs/dbraw/zinc/21/83/15/524218315.db2.gz IRNLFGHDTLAYGN-UHFFFAOYSA-N 0 0 478.555 5.496 50 5 JKBARN COc1ccc(Cl)cc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Cl)c1 ZINC000027522041 524218984 /nfs/dbraw/zinc/21/89/84/524218984.db2.gz KFCALDBUQSBSTD-JAIQZWGSSA-N 0 0 486.311 5.320 50 5 JKBARN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000025783027 524234542 /nfs/dbraw/zinc/23/45/42/524234542.db2.gz MGJFORMZOSVLBK-NZQKXSOJSA-N 0 0 454.313 6.452 50 5 JKBARN Cc1ccc(C2=NN(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000012447656 524235246 /nfs/dbraw/zinc/23/52/46/524235246.db2.gz KGYLYHHPGLYGPJ-DEOSSOPVSA-N 0 0 474.973 7.036 50 5 JKBARN COc1ccccc1-c1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccccc1 ZINC000008647790 524291427 /nfs/dbraw/zinc/29/14/27/524291427.db2.gz QHQJAXZMNBHJFK-UHFFFAOYSA-N 0 0 472.448 6.021 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cccc(COc4ccc(C(C)C)cc4)c3)nc12 ZINC000013643616 524350031 /nfs/dbraw/zinc/35/00/31/524350031.db2.gz ATYZWAGRIUTTPW-UHFFFAOYSA-N 0 0 479.609 6.873 50 5 JKBARN COc1ccc(NC=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)c([N+](=O)[O-])c1 ZINC000012524597 524379846 /nfs/dbraw/zinc/37/98/46/524379846.db2.gz GGTKPYYXGLBMGN-CPNJWEJPSA-N 0 0 483.402 5.262 50 5 JKBARN Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)c2ccc(C)c([N+](=O)[O-])c2)o1 ZINC000016650251 524420887 /nfs/dbraw/zinc/42/08/87/524420887.db2.gz NQTOVGHTUROIOV-UHFFFAOYSA-N 0 0 477.561 5.132 50 5 JKBARN COc1ccc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc32)c([N+](=O)[O-])c1 ZINC000006166135 524512663 /nfs/dbraw/zinc/51/26/63/524512663.db2.gz QNSMMTSXIVSIFD-UHFFFAOYSA-N 0 0 452.517 5.006 50 5 JKBARN COc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)c([N+](=O)[O-])c1 ZINC000009460164 524513520 /nfs/dbraw/zinc/51/35/20/524513520.db2.gz XHWAFVMVFKVGIP-UHFFFAOYSA-N 0 0 485.541 5.237 50 5 JKBARN C[C@@H](CCc1ccccc1)NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13 ZINC000008792162 524531304 /nfs/dbraw/zinc/53/13/04/524531304.db2.gz ONZQYXYHVKHIKS-IBGZPJMESA-N 0 0 475.548 5.108 50 5 biogenic JKBARN Cc1cccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)c1 ZINC000013644185 524766015 /nfs/dbraw/zinc/76/60/15/524766015.db2.gz LFSJUUYKGUORSF-UHFFFAOYSA-N 0 0 477.496 6.281 50 5 JKBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3-c3cc(Cl)ccc3C)c2=O)cc1 ZINC000002246603 524766504 /nfs/dbraw/zinc/76/65/04/524766504.db2.gz QCYMODUWVYFUFR-UHFFFAOYSA-N 0 0 479.971 5.911 50 5 JKBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3-c3ccc(C)c(C)c3)c2=O)cc1 ZINC000002246940 524767301 /nfs/dbraw/zinc/76/73/01/524767301.db2.gz HXOUDVNHYDPPHL-UHFFFAOYSA-N 0 0 459.553 5.566 50 5 JKBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3-c3ccc(Br)cc3)c2=O)cc1 ZINC000002255430 524774761 /nfs/dbraw/zinc/77/47/61/524774761.db2.gz BCJBRIJDRVIIQN-UHFFFAOYSA-N 0 0 496.368 5.403 50 5 JKBARN COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)c3ccccc3n2)c1 ZINC000020247734 524791129 /nfs/dbraw/zinc/79/11/29/524791129.db2.gz YDYPEEQIOQLKAV-UHFFFAOYSA-N 0 0 497.429 6.098 50 5 JKBARN COc1ccc(OC)c(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000045068117 524792615 /nfs/dbraw/zinc/79/26/15/524792615.db2.gz ONPHESCQQBTAQG-NRFANRHFSA-N 0 0 492.582 6.153 50 5 JKBARN Cc1cc(Cl)ccc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000027522010 524889593 /nfs/dbraw/zinc/88/95/93/524889593.db2.gz OWNAESJCBCFDQD-NHDPSOOVSA-N 0 0 488.302 5.759 50 5 JKBARN COc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)n1 ZINC000033679397 524960038 /nfs/dbraw/zinc/96/00/38/524960038.db2.gz RMMLDCSXVWMJAE-UHFFFAOYSA-N 0 0 497.433 5.431 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2F)c(Br)c1 ZINC000027521869 524988907 /nfs/dbraw/zinc/98/89/07/524988907.db2.gz VKDXGPBOCUTDBV-BKUYFWCQSA-N 0 0 498.308 5.214 50 5 JKBARN COc1ccc(Oc2c(=O)c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3oc2C(F)(F)F)cc1 ZINC000001915223 524989862 /nfs/dbraw/zinc/98/98/62/524989862.db2.gz UEYZVIFVBIZRES-UHFFFAOYSA-N 0 0 487.386 6.100 50 5 JKBARN Cc1ccccc1-c1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2cccc(C)c2n1 ZINC000016392382 525001634 /nfs/dbraw/zinc/00/16/34/525001634.db2.gz LPCDWNNFJZCACN-UHFFFAOYSA-N 0 0 466.541 5.389 50 5 JKBARN Cc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000004786437 525021745 /nfs/dbraw/zinc/02/17/45/525021745.db2.gz NVKJGHQDANITLN-DEOSSOPVSA-N 0 0 453.502 5.489 50 5 JKBARN Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3s2)c(C)c1 ZINC000003000246 525081244 /nfs/dbraw/zinc/08/12/44/525081244.db2.gz RECGNFVKJAEOCH-UHFFFAOYSA-N 0 0 492.582 5.804 50 5 JKBARN Cc1cc(NC(=O)/C=C/c2cccs2)n(-c2nc3ccccc3n2Cc2cccc([N+](=O)[O-])c2)n1 ZINC000012529237 525100952 /nfs/dbraw/zinc/10/09/52/525100952.db2.gz SYUWWXFKNDSLAI-VAWYXSNFSA-N 0 0 484.541 5.200 50 5 JKBARN Cc1cc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccc(Cl)cc2)no1 ZINC000044087625 525158041 /nfs/dbraw/zinc/15/80/41/525158041.db2.gz BEYTYHVFXQMAJE-UHFFFAOYSA-N 0 0 469.910 5.128 50 5 JKBARN Cc1ccc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc32)cc1[N+](=O)[O-] ZINC000020407192 525228686 /nfs/dbraw/zinc/22/86/86/525228686.db2.gz HLZFSWKSJVCPNC-UHFFFAOYSA-N 0 0 466.324 6.986 50 5 JKBARN COc1ccc([C@@H]2C3=C(N=C4SC=C(c5ccc([N+](=O)[O-])cc5)N42)c2ccccc2CC3)cc1 ZINC000008970875 525229444 /nfs/dbraw/zinc/22/94/44/525229444.db2.gz JFDNFXWJCRKMLA-AREMUKBSSA-N 0 0 467.550 6.419 50 5 JKBARN C[C@H](NC(=S)NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1)C12CC3CC(CC(C3)C1)C2 ZINC000012383194 525275390 /nfs/dbraw/zinc/27/53/90/525275390.db2.gz HVIDGEDGQWFHKJ-IOAHRDFVSA-N 0 0 453.564 5.064 50 5 JKBARN Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)n1-c1ccccc1 ZINC000016286221 525317685 /nfs/dbraw/zinc/31/76/85/525317685.db2.gz NNTYRPNHYRKTTK-UHFFFAOYSA-N 0 0 489.557 5.102 50 5 JKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000017265268 525318556 /nfs/dbraw/zinc/31/85/56/525318556.db2.gz NGCQRGOEMLXJDY-FYYLOGMGSA-N 0 0 454.313 6.318 50 5 JKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21 ZINC000019881004 525319309 /nfs/dbraw/zinc/31/93/09/525319309.db2.gz YIAWVZUKVNZZOX-FYYLOGMGSA-N 0 0 498.764 6.427 50 5 JKBARN Cc1ccc(Nc2cc3oc4cc(Cl)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)cc1 ZINC000009271749 525322130 /nfs/dbraw/zinc/32/21/30/525322130.db2.gz MRZWGQMYGUOYCO-UHFFFAOYSA-N 0 0 452.897 6.646 50 5 JKBARN Cc1ccc(Nc2nc(Nc3cccc([N+](=O)[O-])c3)nc(SC(=S)N3CCCCC3)n2)cc1 ZINC000002282725 525327230 /nfs/dbraw/zinc/32/72/30/525327230.db2.gz ZKNJZICFHJUUAE-UHFFFAOYSA-N 0 0 481.607 5.438 50 5 JKBARN COc1ccc([C@H](CC(=O)c2ccc(Br)cc2)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000015686291 525345658 /nfs/dbraw/zinc/34/56/58/525345658.db2.gz OCFDVZNLMFCRQN-NRFANRHFSA-N 0 0 455.308 5.792 50 5 JKBARN COc1ccc([C@H]2CC(=O)Oc3c4ccccc4oc(=O)c32)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000012445984 525405442 /nfs/dbraw/zinc/40/54/42/525405442.db2.gz MRGZFASGRKMTAN-HXUWFJFHSA-N 0 0 487.464 5.038 50 5 JKBARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000002210350 525430387 /nfs/dbraw/zinc/43/03/87/525430387.db2.gz NLOVSJJBRZFFCN-MHZLTWQESA-N 0 0 499.523 5.851 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1-c1[nH]c(-c2ccc(Br)s2)nc1-c1ccccc1 ZINC000016214186 525452641 /nfs/dbraw/zinc/45/26/41/525452641.db2.gz RLPLEMYFASZOPE-UHFFFAOYSA-N 0 0 456.321 6.152 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 ZINC000016381848 525463062 /nfs/dbraw/zinc/46/30/62/525463062.db2.gz VFNSSFYNBUAIMZ-UHFFFAOYSA-N 0 0 465.556 5.145 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 ZINC000002995148 525463223 /nfs/dbraw/zinc/46/32/23/525463223.db2.gz JKTMEWZQMOIZRV-UHFFFAOYSA-N 0 0 479.583 5.535 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1CSc1nnc(-c2ccc(OC)c(OC)c2)n1-c1ccccc1 ZINC000016381773 525463734 /nfs/dbraw/zinc/46/37/34/525463734.db2.gz FGTBYRNMICXOLF-UHFFFAOYSA-N 0 0 478.530 5.161 50 5 JKBARN COc1ccc2[nH]c(=O)c(-c3c4oc5cc(O)ccc5c4nc4c3c(=O)[nH]n4C3CCCCC3)cc2c1 ZINC000095479224 525477436 /nfs/dbraw/zinc/47/74/36/525477436.db2.gz LERPBYDCWBQICL-UHFFFAOYSA-N 0 0 496.523 5.352 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Cc1ccccc1)[C@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012371454 525481277 /nfs/dbraw/zinc/48/12/77/525481277.db2.gz XXBMSCULCIZYAH-SANMLTNESA-N 0 0 475.932 5.455 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1Cl)[C@@H]3c1ccc([N+](=O)[O-])cc1 ZINC000012371471 525482653 /nfs/dbraw/zinc/48/26/53/525482653.db2.gz WMZAXQHBYDZDAA-XMMPIXPASA-N 0 0 461.905 5.526 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1Cl)[C@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012371468 525482733 /nfs/dbraw/zinc/48/27/33/525482733.db2.gz HAYNOPDFRQNOSK-DEOSSOPVSA-N 0 0 496.350 6.179 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1Cl)[C@H]3c1ccc([N+](=O)[O-])cc1 ZINC000012371470 525482879 /nfs/dbraw/zinc/48/28/79/525482879.db2.gz WMZAXQHBYDZDAA-DEOSSOPVSA-N 0 0 461.905 5.526 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(Cl)cc1)[C@H]3c1ccc([N+](=O)[O-])cc1 ZINC000012371462 525483273 /nfs/dbraw/zinc/48/32/73/525483273.db2.gz LIQUBEDGWQHKBZ-DEOSSOPVSA-N 0 0 461.905 5.526 50 5 JKBARN Cc1c(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CCCC3)no2)cccc1[N+](=O)[O-] ZINC000064980298 525510632 /nfs/dbraw/zinc/51/06/32/525510632.db2.gz UOOILGBXXQRAMI-UHFFFAOYSA-N 0 0 498.564 6.674 50 5 JKBARN Cc1cccnc1N(C(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000020419215 525529747 /nfs/dbraw/zinc/52/97/47/525529747.db2.gz VBQLRZXOLUHFHY-UHFFFAOYSA-N 0 0 475.244 5.000 50 5 JKBARN CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000019800760 525551038 /nfs/dbraw/zinc/55/10/38/525551038.db2.gz XGODXISHDOOVEW-JOCHJYFZSA-N 0 0 491.565 5.208 50 5 JKBARN Cc1cc2nc(-c3cccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)oc2c(C)c1 ZINC000008590524 525668140 /nfs/dbraw/zinc/66/81/40/525668140.db2.gz WSXGZRRQHIZPTM-UHFFFAOYSA-N 0 0 453.454 6.532 50 5 JKBARN Cc1c(C(=O)OC(C)C)sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1C(=O)OC(C)C ZINC000002742055 525670968 /nfs/dbraw/zinc/67/09/68/525670968.db2.gz FDSKEZDONOGBQT-UHFFFAOYSA-N 0 0 468.915 5.001 50 5 JKBARN COc1ccc2ncc3c(-c4ccc([N+](=O)[O-])cc4)nn(-c4ccc(C(C)(C)C)cc4)c3c2c1 ZINC000020183446 525681797 /nfs/dbraw/zinc/68/17/97/525681797.db2.gz TXHUFWQYRLMTDL-UHFFFAOYSA-N 0 0 452.514 6.455 50 5 JKBARN Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002873928 525687591 /nfs/dbraw/zinc/68/75/91/525687591.db2.gz WQQCANLIXKNGOP-UHFFFAOYSA-N 0 0 498.524 5.024 50 5 JKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccco3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000004144136 525700001 /nfs/dbraw/zinc/70/00/01/525700001.db2.gz SBWZJQCZZLANOE-FVFHPELPSA-N 0 0 478.593 5.167 50 5 JKBARN Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)c(C)c1 ZINC000008450964 525721110 /nfs/dbraw/zinc/72/11/10/525721110.db2.gz DSIBMIVPWGNQBP-UHFFFAOYSA-N 0 0 466.541 5.389 50 5 JKBARN Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3n2)cc1C ZINC000001852454 525729458 /nfs/dbraw/zinc/72/94/58/525729458.db2.gz ITIPYEADAAANQR-UHFFFAOYSA-N 0 0 474.900 6.120 50 5 JKBARN Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000013946337 525825778 /nfs/dbraw/zinc/82/57/78/525825778.db2.gz LPXZEXGBUSOILC-UHFFFAOYSA-N 0 0 473.872 6.877 50 5 JKBARN Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000016347575 525827312 /nfs/dbraw/zinc/82/73/12/525827312.db2.gz FRLQKGAEOHWHGV-UHFFFAOYSA-N 0 0 479.970 7.300 50 5 JKBARN Cc1ccc(-c2nn3c4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4nc3c3ccccc32)cc1 ZINC000006079580 525842545 /nfs/dbraw/zinc/84/25/45/525842545.db2.gz MVYXQDQNGSQJKJ-UHFFFAOYSA-N 0 0 478.577 6.120 50 5 JKBARN Cc1c(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cccc1-c1nc2ncccc2o1 ZINC000013946341 525860756 /nfs/dbraw/zinc/86/07/56/525860756.db2.gz RPZKACSDSHMPOE-UHFFFAOYSA-N 0 0 474.860 6.272 50 5 JKBARN Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cccc1C(=O)N1CCc2sccc2C1 ZINC000026405110 525863981 /nfs/dbraw/zinc/86/39/81/525863981.db2.gz LJCYGUWJYBPGLJ-UHFFFAOYSA-N 0 0 455.923 5.069 50 5 JKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000040487536 525891304 /nfs/dbraw/zinc/89/13/04/525891304.db2.gz UPLQGFQGTUNAID-GMAHTHKFSA-N 0 0 464.319 5.774 50 5 JKBARN Cc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)cnc2SCC(=O)Nc2cccc(Cl)c2)cc1 ZINC000044086558 525892097 /nfs/dbraw/zinc/89/20/97/525892097.db2.gz YSOUWJJKSFCIGT-UHFFFAOYSA-N 0 0 478.961 6.140 50 5 JKBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(Cl)cc2)c3=O)cc1 ZINC000002247303 525903824 /nfs/dbraw/zinc/90/38/24/525903824.db2.gz GAHPOALYZBMHBM-UHFFFAOYSA-N 0 0 465.944 5.602 50 5 JKBARN Cc1ccc(-n2nc(-c3ccccc3)c3c2NC(=O)CS[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000009478888 525922263 /nfs/dbraw/zinc/92/22/63/525922263.db2.gz ZEVZHNFMEIMHGY-DEOSSOPVSA-N 0 0 456.527 6.180 50 5 JKBARN Cc1c([N+](=O)[O-])cc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1[N+](=O)[O-] ZINC000027473376 525929129 /nfs/dbraw/zinc/92/91/29/525929129.db2.gz CFHFRHNXAPSJGC-UHFFFAOYSA-N 0 0 476.489 5.614 50 5 JKBARN C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002621313 526010018 /nfs/dbraw/zinc/01/00/18/526010018.db2.gz SXSKLUQFHGPQPD-AWEZNQCLSA-N 0 0 483.937 5.267 50 5 JKBARN Cc1cc(-c2cc(C(=O)N3CCSc4ccc([N+](=O)[O-])cc43)c3cnn(C(C)C)c3n2)c(C)o1 ZINC000040155112 526037323 /nfs/dbraw/zinc/03/73/23/526037323.db2.gz KXROBDWIYDEDRJ-UHFFFAOYSA-N 0 0 477.546 5.550 50 5 JKBARN Cc1cc(-c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)nn1C(F)F ZINC000013643920 526055587 /nfs/dbraw/zinc/05/55/87/526055587.db2.gz DLRPFHXKZJZOLN-UHFFFAOYSA-N 0 0 483.454 6.059 50 5 JKBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc2c(C)cccc2c(-c2ccc(F)cc2)n1 ZINC000020446922 526079232 /nfs/dbraw/zinc/07/92/32/526079232.db2.gz GNJRZOGBXDPVGF-UHFFFAOYSA-N 0 0 462.506 5.692 50 5 JKBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)s1 ZINC000014944652 526081710 /nfs/dbraw/zinc/08/17/10/526081710.db2.gz YIDRPYQYOFEDMG-UHFFFAOYSA-N 0 0 485.374 5.371 50 5 JKBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C(=O)c1ccccc1)c1ccc2oc3c(c2c1)CCCC3 ZINC000009030733 526084826 /nfs/dbraw/zinc/08/48/26/526084826.db2.gz NPHILAGXJHTGRL-UHFFFAOYSA-N 0 0 490.537 5.564 50 5 JKBARN COc1cccc(N(C(=O)CCC2CCCC2)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000013149245 526127419 /nfs/dbraw/zinc/12/74/19/526127419.db2.gz GRJVPTBLYYYIST-UHFFFAOYSA-N 0 0 451.548 6.362 50 5 JKBARN Cc1ccc2ccccc2c1Cn1cc(-c2ccc([N+](=O)[O-])cc2)nc1SCC(=O)NC(C)(C)C ZINC000012462691 526239578 /nfs/dbraw/zinc/23/95/78/526239578.db2.gz XSFDBZIQRXRQDN-UHFFFAOYSA-N 0 0 488.613 5.975 50 5 JKBARN Cc1ccc(C(=O)c2c(N)c(-c3nc(-c4cccc([N+](=O)[O-])c4)cs3)c3ccccn32)cc1 ZINC000020441909 526241692 /nfs/dbraw/zinc/24/16/92/526241692.db2.gz LMZQEAPDQYETCV-UHFFFAOYSA-N 0 0 454.511 5.760 50 5 JKBARN Cc1ccc2nc(-c3cccc(N4C(=O)c5cccc6c([N+](=O)[O-])ccc(c65)C4=O)c3)oc(=O)c2c1 ZINC000001163022 526242133 /nfs/dbraw/zinc/24/21/33/526242133.db2.gz QTPYWBLVMFCMFL-UHFFFAOYSA-N 0 0 477.432 5.025 50 5 JKBARN Cc1ccc(C(C)C)c(OCc2ccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)o2)c1 ZINC000013643598 526248241 /nfs/dbraw/zinc/24/82/41/526248241.db2.gz PCYVXWDMRGJMTC-UHFFFAOYSA-N 0 0 483.597 6.775 50 5 JKBARN Cc1ccc2nc(Cl)c3cc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)sc3c2c1 ZINC000020321215 526251234 /nfs/dbraw/zinc/25/12/34/526251234.db2.gz YAWWKGZBYQNGKV-UHFFFAOYSA-N 0 0 466.950 5.282 50 5 JKBARN Cc1nn(Cc2ccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)o2)c(C)c1Cl ZINC000022572955 526287514 /nfs/dbraw/zinc/28/75/14/526287514.db2.gz ZXWNGTFNZVNTKL-UHFFFAOYSA-N 0 0 463.954 5.279 50 5 JKBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(-c2nc3ccccc3s2)s1 ZINC000033713945 526423935 /nfs/dbraw/zinc/42/39/35/526423935.db2.gz IKILWPJTUWGOIL-UHFFFAOYSA-N 0 0 454.485 5.157 50 5 JKBARN c1ccc(CSc2nnc3c4sc5nc(-c6ccccc6)c6c(c5c4ncn23)CCC6)cc1 ZINC000008927401 526475265 /nfs/dbraw/zinc/47/52/65/526475265.db2.gz KSCDTMVYIKCMCV-UHFFFAOYSA-N 0 0 465.607 6.335 50 5 JKBARN O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000016383861 526648475 /nfs/dbraw/zinc/64/84/75/526648475.db2.gz TVRODVDNLBVHPM-UHFFFAOYSA-N 0 0 456.502 5.323 50 5 JKBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1-c1ccccc1 ZINC000016285783 526703161 /nfs/dbraw/zinc/70/31/61/526703161.db2.gz RBVTXNITPWPYCT-UHFFFAOYSA-N 0 0 487.537 5.096 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccccc1 ZINC000009030600 526779277 /nfs/dbraw/zinc/77/92/77/526779277.db2.gz SDDDXWHHIPRQES-UHFFFAOYSA-N 0 0 476.510 5.256 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])N1c2nc(-c3ccccc3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21 ZINC000013369851 526813279 /nfs/dbraw/zinc/81/32/79/526813279.db2.gz NXXFBWRVGVVPEC-GGAORHGYSA-N 0 0 471.561 5.732 50 5 biogenic JKBARN O=C(c1ccco1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000034107888 526831733 /nfs/dbraw/zinc/83/17/33/526831733.db2.gz ODAXEJLETUYBIE-KLLTYKNHSA-N 0 0 472.457 5.533 50 5 JKBARN O=C(c1ccco1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000034107889 526831793 /nfs/dbraw/zinc/83/17/93/526831793.db2.gz ODAXEJLETUYBIE-TVODWRMHSA-N 0 0 472.457 5.533 50 5 JKBARN O=C(c1ccncc1)c1ccc(Sc2nnc(-c3cccc(F)c3)n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000002876223 526851219 /nfs/dbraw/zinc/85/12/19/526851219.db2.gz IQWZFXSXDVBIIN-UHFFFAOYSA-N 0 0 497.511 5.759 50 5 JKBARN O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cccc12)c1cccc([N+](=O)[O-])c1 ZINC000008722008 526912009 /nfs/dbraw/zinc/91/20/09/526912009.db2.gz LHAKVIMDZCNJFS-UHFFFAOYSA-N 0 0 481.291 6.157 50 5 JKBARN O=C(COc1ccc2[nH]c3ccccc3c(=O)c2c1)N1c2ccccc2OC[C@@H]1c1ccccc1 ZINC000012522152 526969067 /nfs/dbraw/zinc/96/90/67/526969067.db2.gz JRXHZNSAGUYISA-AREMUKBSSA-N 0 0 462.505 5.227 50 5 JKBARN Clc1cccc(-n2c(-c3ccc(Br)cc3)cn3c4ccc5ccccc5c4nc32)c1 ZINC000002605549 526972817 /nfs/dbraw/zinc/97/28/17/526972817.db2.gz CKLYRODQNZJEOH-UHFFFAOYSA-N 0 0 472.773 7.514 50 5 JKBARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000022481646 527062169 /nfs/dbraw/zinc/06/21/69/527062169.db2.gz MNVRMEVEBVSTBK-UHFFFAOYSA-N 0 0 495.608 5.005 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 ZINC000044087619 527066838 /nfs/dbraw/zinc/06/68/38/527066838.db2.gz CXSPLWKRQLUPIX-UHFFFAOYSA-N 0 0 499.379 6.485 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1cccc(Cl)c1 ZINC000044086071 527067992 /nfs/dbraw/zinc/06/79/92/527067992.db2.gz RNIRZFTVMLGGBM-UHFFFAOYSA-N 0 0 464.934 5.832 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(F)cc1)Nc1cccc(Cl)c1 ZINC000044087135 527068243 /nfs/dbraw/zinc/06/82/43/527068243.db2.gz BKGQBAVGBYDVEF-UHFFFAOYSA-N 0 0 482.924 5.971 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(F)cc1)N1CCc2ccccc21 ZINC000044087129 527068611 /nfs/dbraw/zinc/06/86/11/527068611.db2.gz RXPPIDUYQKOESU-UHFFFAOYSA-N 0 0 474.517 5.268 50 5 JKBARN O=C(Nc1c2ccccc2oc1C(=O)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000016805811 527094560 /nfs/dbraw/zinc/09/45/60/527094560.db2.gz PIQOJKFBFPFFMD-UHFFFAOYSA-N 0 0 465.259 5.587 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c(=O)n1C[C@@H]1CCCO1 ZINC000002255273 527094993 /nfs/dbraw/zinc/09/49/93/527094993.db2.gz HMZYZRKKXBQMAI-HNNXBMFYSA-N 0 0 480.355 5.078 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(F)cc2)c(=O)n1[C@@H](C)c1ccccc1 ZINC000002231958 527095134 /nfs/dbraw/zinc/09/51/34/527095134.db2.gz FGZYYDSHXGIZPZ-KRWDZBQOSA-N 0 0 463.516 5.400 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2C2CCCCC2)c(=O)n1Cc1ccccc1Cl ZINC000002256590 527095183 /nfs/dbraw/zinc/09/51/83/527095183.db2.gz ILQOIUZGSBQOJK-UHFFFAOYSA-N 0 0 457.965 5.810 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(F)cc2)c(=O)n1CCc1ccccc1 ZINC000002335935 527095201 /nfs/dbraw/zinc/09/52/01/527095201.db2.gz NAKUREAFUFPLMX-UHFFFAOYSA-N 0 0 463.516 5.033 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cc(Cl)cc(Cl)c2)c(=O)n1C1CCCC1 ZINC000002257793 527095789 /nfs/dbraw/zinc/09/57/89/527095789.db2.gz RJYDJZVKJAKELP-UHFFFAOYSA-N 0 0 464.356 6.014 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cc(Cl)ccc2Cl)c(=O)n1CCC(C)C ZINC000002412573 527096032 /nfs/dbraw/zinc/09/60/32/527096032.db2.gz BXTJYFHZNLMFRN-UHFFFAOYSA-N 0 0 466.372 5.945 50 5 JKBARN O=C1S/C(=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000008722241 527103381 /nfs/dbraw/zinc/10/33/81/527103381.db2.gz GPHPDBFGMDZIAM-LPYMAVHISA-N 0 0 491.481 5.319 50 5 JKBARN NC(=O)c1sc2nc(C(F)F)cc(-c3ccccc3)c2c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000033523068 527105974 /nfs/dbraw/zinc/10/59/74/527105974.db2.gz KPNFQSIZUUETDY-UHFFFAOYSA-N 0 0 468.441 5.160 50 5 JKBARN Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCC3)c(-c3cccc(Br)c3)nc21 ZINC000002218665 527109659 /nfs/dbraw/zinc/10/96/59/527109659.db2.gz CEIHPBYUGZGUPR-UHFFFAOYSA-N 0 0 464.363 5.183 50 5 JKBARN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cc(-c2ccc(Br)cc2)nc2ccccc21 ZINC000002090784 527130600 /nfs/dbraw/zinc/13/06/00/527130600.db2.gz LRLLAMDAMMXTTA-UHFFFAOYSA-N 0 0 482.721 6.478 50 5 JKBARN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000002493775 527131358 /nfs/dbraw/zinc/13/13/58/527131358.db2.gz WWHFUMIIHYAICJ-UHFFFAOYSA-N 0 0 475.244 5.314 50 5 JKBARN O=C(Nc1ccc(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000002031345 527137367 /nfs/dbraw/zinc/13/73/67/527137367.db2.gz VZUBXWFYDJYOLZ-UHFFFAOYSA-N 0 0 482.452 5.675 50 5 JKBARN O=C(Nc1ccc(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000002854140 527137383 /nfs/dbraw/zinc/13/73/83/527137383.db2.gz WFECRERUTNOQBV-UHFFFAOYSA-N 0 0 482.452 5.675 50 5 JKBARN O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000016545299 527173395 /nfs/dbraw/zinc/17/33/95/527173395.db2.gz LPDQHXFKXVUTAU-UHFFFAOYSA-N 0 0 478.892 5.145 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](Sc1nncn1-c1ccccc1)c1ccccc1 ZINC000008746978 527177601 /nfs/dbraw/zinc/17/76/01/527177601.db2.gz KMRCGVDKBPWRBH-FQEVSTJZSA-N 0 0 465.922 5.301 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000016346669 527260188 /nfs/dbraw/zinc/26/01/88/527260188.db2.gz BFCSQVMVMNEDEY-UHFFFAOYSA-N 0 0 481.317 5.346 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1sc2cc(Br)ccc2c1Cl ZINC000016214184 527260406 /nfs/dbraw/zinc/26/04/06/527260406.db2.gz QBYVCCFHDYZFKR-UHFFFAOYSA-N 0 0 479.661 6.497 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004256590 527261287 /nfs/dbraw/zinc/26/12/87/527261287.db2.gz WXRNVTZNMJWULS-UHFFFAOYSA-N 0 0 476.228 5.281 50 5 JKBARN O=[N+]([O-])C(=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000006088280 527319325 /nfs/dbraw/zinc/31/93/25/527319325.db2.gz KEDCLGKEWNEMRH-RIYZIHGNSA-N 0 0 474.766 5.339 50 5 JKBARN O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2-c2ccc(OC(F)(F)F)cc2)cc([N+](=O)[O-])c1 ZINC000009009534 527324406 /nfs/dbraw/zinc/32/44/06/527324406.db2.gz IGRQEKUXCOXJOH-UHFFFAOYSA-N 0 0 496.361 5.351 50 5 JKBARN O=[N+]([O-])c1cc(Nc2ncnc3sc4c(c32)CCCC4)cc(Sc2ccc(F)cc2)c1 ZINC000027534407 527338139 /nfs/dbraw/zinc/33/81/39/527338139.db2.gz DMQWRZLYLGGJGH-UHFFFAOYSA-N 0 0 452.536 6.512 50 5 JKBARN O=[N+]([O-])c1cc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)ccc1Cl ZINC000025783195 527340109 /nfs/dbraw/zinc/34/01/09/527340109.db2.gz LXEIBKSEUDAIAD-SIKLNZKXSA-N 0 0 474.731 6.797 50 5 JKBARN O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000045068098 527342384 /nfs/dbraw/zinc/34/23/84/527342384.db2.gz OWNZGQVCPIAAMH-FQEVSTJZSA-N 0 0 477.527 6.044 50 5 JKBARN O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000045068102 527342980 /nfs/dbraw/zinc/34/29/80/527342980.db2.gz OWNZGQVCPIAAMH-HXUWFJFHSA-N 0 0 477.527 6.044 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nnc(SCc3cccc(Br)c3)n2Cc2ccccc2)cc1 ZINC000009833674 527344693 /nfs/dbraw/zinc/34/46/93/527344693.db2.gz DLJUWFMDFKKBJJ-UHFFFAOYSA-N 0 0 481.375 5.956 50 5 JKBARN O=C(Nc1cccc(Cl)c1N1CCCCC1)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000013946210 527347953 /nfs/dbraw/zinc/34/79/53/527347953.db2.gz UKISKYHQQMZTMM-UHFFFAOYSA-N 0 0 450.347 6.359 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nnc(COc3ccccc3)n2-c2ccc(Cl)cc2)cc1 ZINC000002202691 527354475 /nfs/dbraw/zinc/35/44/75/527354475.db2.gz ILDPXUCNTBBDJZ-UHFFFAOYSA-N 0 0 452.923 5.700 50 5 JKBARN O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000004180337 527361178 /nfs/dbraw/zinc/36/11/78/527361178.db2.gz JWGFCOKSUZQTEI-UHFFFAOYSA-N 0 0 496.306 6.666 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1 ZINC000002825459 527379096 /nfs/dbraw/zinc/37/90/96/527379096.db2.gz MZNFNCRTVXCONM-NRFANRHFSA-N 0 0 477.933 5.896 50 5 JKBARN O=[N+]([O-])c1cccc(-c2cnc(SCc3ccc(F)cc3)n2-c2cccc(C(F)(F)F)c2)c1 ZINC000044087835 527382102 /nfs/dbraw/zinc/38/21/02/527382102.db2.gz OBWIAWJSQHOQKX-UHFFFAOYSA-N 0 0 473.451 6.898 50 5 JKBARN O=[N+]([O-])c1cccc(-c2cnc(SCc3ccc(F)cc3)n2-c2ccc(OC(F)F)cc2)c1 ZINC000044088233 527382232 /nfs/dbraw/zinc/38/22/32/527382232.db2.gz NBVCEFFDCABVTI-UHFFFAOYSA-N 0 0 471.460 6.480 50 5 JKBARN O=[N+]([O-])c1cccc(-c2nc3nc4ccccc4nc3n2-c2cccc(I)c2)c1 ZINC000008914360 527383530 /nfs/dbraw/zinc/38/35/30/527383530.db2.gz QJLCYFHKESXHLA-UHFFFAOYSA-N 0 0 493.264 5.149 50 5 JKBARN O=[N+]([O-])c1cccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2)c1 ZINC000016675754 527383700 /nfs/dbraw/zinc/38/37/00/527383700.db2.gz WMANKRFEASMSEN-HXUWFJFHSA-N 0 0 450.520 6.275 50 5 JKBARN O=C1NC(=S)SC1=Cc1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000016225386 527387662 /nfs/dbraw/zinc/38/76/62/527387662.db2.gz XXLHAADUZQQPEG-NVNXTCNLSA-N 0 0 451.323 5.265 50 5 JKBARN O=[N+]([O-])c1cccc(Cl)c1CSc1nnc(COc2ccccc2)n1Cc1ccccc1 ZINC000016381495 527388467 /nfs/dbraw/zinc/38/84/67/527388467.db2.gz UOBCHXJFZUOUCO-UHFFFAOYSA-N 0 0 466.950 5.759 50 5 JKBARN O=[N+]([O-])c1ccccc1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3F)nc2O1 ZINC000002822561 527405229 /nfs/dbraw/zinc/40/52/29/527405229.db2.gz XBZBVZXAUVOTCB-NRFANRHFSA-N 0 0 461.478 5.381 50 5 JKBARN O=[N+]([O-])c1ccn(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)n1 ZINC000022740471 527408587 /nfs/dbraw/zinc/40/85/87/527408587.db2.gz WQYHOKKXAKBOHO-UHFFFAOYSA-N 0 0 483.142 6.441 50 5 JKBARN O=C(Nc1ccccc1C(=O)NC1CCCCC1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000016225463 527409541 /nfs/dbraw/zinc/40/95/41/527409541.db2.gz ZTFYPTBYVPHBGB-NCELDCMTSA-N 0 0 469.541 5.837 50 5 JKBARN O=c1/c(=C\c2cc([N+](=O)[O-])ccc2OCc2ccc(Cl)cc2Cl)sc2nc3ccccc3n12 ZINC000033921179 527432887 /nfs/dbraw/zinc/43/28/87/527432887.db2.gz DAOFEKDLLOAJPL-UFFVCSGVSA-N 0 0 498.347 5.251 50 5 JKBARN O=c1/c(=C\c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)sc2nc3ccccc3n12 ZINC000006460817 527433085 /nfs/dbraw/zinc/43/30/85/527433085.db2.gz SSKUQQIKIOAYGD-RGVLZGJSSA-N 0 0 483.427 5.176 50 5 JKBARN O=c1[nH]n(C2CCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3cc4ccccc4[nH]c3=O)c12 ZINC000079473609 527446222 /nfs/dbraw/zinc/44/62/22/527446222.db2.gz ZVIIAEFWBRHHNO-UHFFFAOYSA-N 0 0 480.524 5.733 50 5 JKBARN O=c1c(-c2ccc(Br)cc2)coc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc12 ZINC000002198161 527449592 /nfs/dbraw/zinc/44/95/92/527449592.db2.gz NYJVTBPUKCDLIT-UHFFFAOYSA-N 0 0 452.260 5.710 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccccc3Cl)c2ncn1Cc1ccccc1Cl ZINC000002255883 527460335 /nfs/dbraw/zinc/46/03/35/527460335.db2.gz KXKSESYSQDGLPD-UHFFFAOYSA-N 0 0 486.362 5.698 50 5 JKBARN O=c1oc2cc(OCc3ccc(Cl)cc3)cc(OCc3ccc(Cl)cc3)c2c2ccccc12 ZINC000002062426 527498253 /nfs/dbraw/zinc/49/82/53/527498253.db2.gz APMZTFSEBZYZNZ-UHFFFAOYSA-N 0 0 477.343 7.411 50 5 JKBARN O=C(Nc1nc(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)s1)C(c1ccccc1)c1ccccc1 ZINC000002917671 527501485 /nfs/dbraw/zinc/50/14/85/527501485.db2.gz OQDODEKJIUDYKA-UHFFFAOYSA-N 0 0 491.572 7.156 50 5 JKBARN O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1ccc(COc2ccccc2[N+](=O)[O-])o1 ZINC000013959521 527504945 /nfs/dbraw/zinc/50/49/45/527504945.db2.gz ZHFJFMYDPUTTBM-UHFFFAOYSA-N 0 0 479.558 5.943 50 5 JKBARN Cc1nn(C(C)(C)C)c(OC(=O)[C@@H](C)Oc2ccccc2)c1Sc1ccccc1[N+](=O)[O-] ZINC000002718577 527575915 /nfs/dbraw/zinc/57/59/15/527575915.db2.gz DZYKFUHFTLVDED-MRXNPFEDSA-N 0 0 455.536 5.379 50 5 JKBARN O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013098501 527585416 /nfs/dbraw/zinc/58/54/16/527585416.db2.gz QCHHEDBIVJPJDZ-UHFFFAOYSA-N 0 0 490.547 6.711 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000016450587 527605251 /nfs/dbraw/zinc/60/52/51/527605251.db2.gz SMQZQZFXTXMBML-JXMROGBWSA-N 0 0 487.434 5.362 50 5 JKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 ZINC000003000264 527629439 /nfs/dbraw/zinc/62/94/39/527629439.db2.gz KRYANZCBUYCFQP-JXMROGBWSA-N 0 0 454.269 6.362 50 5 JKBARN FC(F)c1cc(-c2ccccc2)c2c(n1)sc1c2ncn2nc([C@@H]3C[C@@H]3c3ccccc3)nc12 ZINC000013643876 527698530 /nfs/dbraw/zinc/69/85/30/527698530.db2.gz QTGREEYBPNWDAX-SJLPKXTDSA-N 0 0 469.520 6.763 50 5 JKBARN O=c1c2c3c(sc2nc2c4ccccc4c(Sc4ccc5c(c4)OCCO5)nn12)CCCC3 ZINC000000628614 553716176 /nfs/dbraw/zinc/71/61/76/553716176.db2.gz ZGKNEJDOGZJVHR-UHFFFAOYSA-N 0 0 473.579 5.259 50 5 JKBARN COc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC(C)C)cc1[N+](=O)[O-] ZINC000000668913 553744166 /nfs/dbraw/zinc/74/41/66/553744166.db2.gz RMUKKEKJKZCCAY-UHFFFAOYSA-N 0 0 454.504 5.458 50 5 JKBARN O=C(NN1C(=O)c2ccccc2N[C@@H]1c1c2ccccc2cc2ccccc21)c1ccc2c(c1)OCO2 ZINC000000671505 553745647 /nfs/dbraw/zinc/74/56/47/553745647.db2.gz FBTUROOZKKRBIG-NDEPHWFRSA-N 0 0 487.515 5.633 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)COc1cccc3ccccc31)CC2 ZINC000000716136 553768571 /nfs/dbraw/zinc/76/85/71/553768571.db2.gz BGLVJNKYLPGNPR-GDLZYMKVSA-N 0 0 498.535 5.318 50 5 JKBARN O=C(Oc1ccc2c(c1)occ(Oc1ccc3ccccc3c1)c2=O)c1ccc([N+](=O)[O-])cc1 ZINC000000719536 553771251 /nfs/dbraw/zinc/77/12/51/553771251.db2.gz DAOZFRBMQMWCRU-UHFFFAOYSA-N 0 0 453.406 5.866 50 5 JKBARN O=C(c1cc(-c2ccco2)nn1-c1ccc([N+](=O)[O-])cc1)N1CCC(Cc2ccccc2)CC1 ZINC000000734915 553776086 /nfs/dbraw/zinc/77/60/86/553776086.db2.gz NGEWRCMOQWKBSU-UHFFFAOYSA-N 0 0 456.502 5.135 50 5 JKBARN Cc1cc(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)ccc1[N+](=O)[O-] ZINC000000809160 553785071 /nfs/dbraw/zinc/78/50/71/553785071.db2.gz BQGFVGSRIYIRQD-UHFFFAOYSA-N 0 0 452.264 5.726 50 5 JKBARN O=C1c2n[nH]c(-c3ccc(Br)cc3)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000000843878 553794455 /nfs/dbraw/zinc/79/44/55/553794455.db2.gz BYHUYKVNSGLLMD-JOCHJYFZSA-N 0 0 475.302 5.497 50 5 JKBARN O=C(NC1CCCCC1)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000000852054 553798594 /nfs/dbraw/zinc/79/85/94/553798594.db2.gz BOAOYTSVEBMRJP-HAVVHWLPSA-N 0 0 459.502 5.075 50 5 JKBARN CC(C)C(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2)C[C@@H]1C ZINC000000869123 553808007 /nfs/dbraw/zinc/80/80/07/553808007.db2.gz VBPQQGURGUIERW-DFBJGRDBSA-N 0 0 457.530 5.764 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)n2nc(-c3ccccc3Cl)nc2N1 ZINC000000940786 553876736 /nfs/dbraw/zinc/87/67/36/553876736.db2.gz BRFVOJWUVASFGX-QFIPXVFZSA-N 0 0 486.919 5.434 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])n2nc(-c3ccccc3Cl)nc2N1 ZINC000000940787 553876771 /nfs/dbraw/zinc/87/67/71/553876771.db2.gz RACJEUXHKMIUTF-JOCHJYFZSA-N 0 0 486.919 5.434 50 5 JKBARN O=C1S/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1CCOc1ccc([N+](=O)[O-])cc1 ZINC000000976791 553889019 /nfs/dbraw/zinc/88/90/19/553889019.db2.gz UQKMRTBAZBONCC-PCLIKHOPSA-N 0 0 499.548 5.713 50 5 JKBARN CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc1[N+](=O)[O-] ZINC000001069367 553904015 /nfs/dbraw/zinc/90/40/15/553904015.db2.gz OYUWOZFNQLLWDR-SANMLTNESA-N 0 0 497.555 5.888 50 5 JKBARN COc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)cc1[N+](=O)[O-] ZINC000001167156 553920745 /nfs/dbraw/zinc/92/07/45/553920745.db2.gz NFCBHGSMGLZNHH-UHFFFAOYSA-N 0 0 458.257 5.971 50 5 JKBARN COc1ccc(C(=O)[C@@H](OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c2ccccc2)cc1 ZINC000001170926 553922566 /nfs/dbraw/zinc/92/25/66/553922566.db2.gz NAMINJHMIKINEI-NRFANRHFSA-N 0 0 470.275 5.147 50 5 JKBARN Cc1ccc(C(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1Br ZINC000001172299 553922927 /nfs/dbraw/zinc/92/29/27/553922927.db2.gz WUKLOTLRSDFRSV-UHFFFAOYSA-N 0 0 470.275 5.498 50 5 JKBARN O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccccc1[N+](=O)[O-] ZINC000001173312 553923380 /nfs/dbraw/zinc/92/33/80/553923380.db2.gz LPYOXMLOGJRFLC-UHFFFAOYSA-N 0 0 452.879 5.183 50 5 JKBARN Cc1c(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cccc1[N+](=O)[O-] ZINC000001181298 553929075 /nfs/dbraw/zinc/92/90/75/553929075.db2.gz ZYSZWHDAPHDADJ-UHFFFAOYSA-N 0 0 466.906 5.492 50 5 JKBARN Cc1cc2nc(-c3cccc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)c3)oc2c(C)c1 ZINC000001182783 553929373 /nfs/dbraw/zinc/92/93/73/553929373.db2.gz VZNZRKDWAOKLGE-UHFFFAOYSA-N 0 0 460.515 5.455 50 5 JKBARN O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001772418 553987178 /nfs/dbraw/zinc/98/71/78/553987178.db2.gz RDLZYWTYVSGGOY-UHFFFAOYSA-N 0 0 487.851 6.519 50 5 JKBARN O=C(COC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1cccc([N+](=O)[O-])c1 ZINC000001839494 553994242 /nfs/dbraw/zinc/99/42/42/553994242.db2.gz MSIQRPCJCOUFBJ-UHFFFAOYSA-N 0 0 489.487 5.912 50 5 JKBARN Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c2ccccc2)cc1C ZINC000001840282 553994918 /nfs/dbraw/zinc/99/49/18/553994918.db2.gz IDNCVQXXYLTIDC-QFIPXVFZSA-N 0 0 468.303 5.755 50 5 JKBARN O=c1c2c3c(sc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1)CCC3 ZINC000001841644 553995145 /nfs/dbraw/zinc/99/51/45/553995145.db2.gz FTOZPEWZVWEUBM-UHFFFAOYSA-N 0 0 469.975 5.790 50 5 JKBARN O=C(COC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1Cl ZINC000001847508 553995378 /nfs/dbraw/zinc/99/53/78/553995378.db2.gz XPOPKIVLGPSJKC-UHFFFAOYSA-N 0 0 462.310 6.093 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000001853173 553996334 /nfs/dbraw/zinc/99/63/34/553996334.db2.gz LMWBSZRKRUQWDS-UHFFFAOYSA-N 0 0 464.528 5.007 50 5 JKBARN O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000001858569 553996982 /nfs/dbraw/zinc/99/69/82/553996982.db2.gz AVPHCVJPJPWNHH-UHFFFAOYSA-N 0 0 468.947 5.652 50 5 JKBARN Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1C ZINC000001865208 553998854 /nfs/dbraw/zinc/99/88/54/553998854.db2.gz QWVLQEAHSICOSE-UHFFFAOYSA-N 0 0 480.933 5.800 50 5 JKBARN O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001865628 553998907 /nfs/dbraw/zinc/99/89/07/553998907.db2.gz AGTQKIBZKDOGBZ-UHFFFAOYSA-N 0 0 463.449 6.217 50 5 JKBARN CC(C)Cc1nc2sc3c(ncnc3SCc3ccc([N+](=O)[O-])cc3)c2c2c1COC(C)(C)C2 ZINC000001898578 554001979 /nfs/dbraw/zinc/00/19/79/554001979.db2.gz FDYWZZOQNPJXHH-UHFFFAOYSA-N 0 0 494.642 6.490 50 5 JKBARN O=C1N/C(=C\c2c3ccccc3cc3ccccc32)C(=O)N1Cc1ccc(Br)cc1 ZINC000002054032 554012318 /nfs/dbraw/zinc/01/23/18/554012318.db2.gz SODSGJMNCXMNGI-UCQKPKSFSA-N 0 0 457.327 5.848 50 5 JKBARN O=C(N[C@H](Nc1ccccc1C(F)(F)F)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000002054947 554013211 /nfs/dbraw/zinc/01/32/11/554013211.db2.gz UYZFFXIICAPOJB-AWEZNQCLSA-N 0 0 456.635 5.152 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc1[N+](=O)[O-] ZINC000002064386 554019415 /nfs/dbraw/zinc/01/94/15/554019415.db2.gz DRMOMGYQENRBAV-UHFFFAOYSA-N 0 0 464.528 5.007 50 5 JKBARN O=C1S/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000002080623 554026680 /nfs/dbraw/zinc/02/66/80/554026680.db2.gz LWJXTYFEISHVMZ-GRSHGNNSSA-N 0 0 485.861 5.653 50 5 JKBARN Cc1sc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(C(=O)OC(C)C)c1-c1ccc(CC(C)C)cc1 ZINC000002089611 554034126 /nfs/dbraw/zinc/03/41/26/554034126.db2.gz HSXBYFSDSATFCW-UHFFFAOYSA-N 0 0 494.613 6.577 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])sc2c1CC[C@H](C(C)(C)C)C2 ZINC000002093027 554036667 /nfs/dbraw/zinc/03/66/67/554036667.db2.gz IHZPZIDVJGXCNF-LBPRGKRZSA-N 0 0 464.971 5.890 50 5 JKBARN COC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc(C)c1-c1ccc(C)c(C)c1 ZINC000002102621 554043316 /nfs/dbraw/zinc/04/33/16/554043316.db2.gz VICHZYLMLUEUDB-UHFFFAOYSA-N 0 0 469.475 5.196 50 5 JKBARN COc1ccc(OC)c(NC(=O)CSc2nnc3c4ccccc4c4ccccc4c3n2)c1 ZINC000002117918 554054222 /nfs/dbraw/zinc/05/42/22/554054222.db2.gz GGSHYWYSRDNVOT-UHFFFAOYSA-N 0 0 456.527 5.079 50 5 JKBARN Nc1ccccc1S[C@H](C[N+](=O)[O-])c1ccc([C@@H](C[N+](=O)[O-])Sc2ccccc2N)cc1 ZINC000002145324 554065917 /nfs/dbraw/zinc/06/59/17/554065917.db2.gz MOFMVNPNHQYOEK-FGZHOGPDSA-N 0 0 470.576 5.071 50 5 JKBARN O=C(Sc1ccc(Cl)cc1)c1ccc(Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000002148092 554067557 /nfs/dbraw/zinc/06/75/57/554067557.db2.gz RFGJEGNVZAKOPF-UHFFFAOYSA-N 0 0 454.718 7.280 50 5 JKBARN CC(C)(C)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c1 ZINC000002150170 554068980 /nfs/dbraw/zinc/06/89/80/554068980.db2.gz JPSVKZCPVMXDEV-UHFFFAOYSA-N 0 0 452.654 7.119 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(CSc2ccc(Cl)c(Cl)c2)cc1 ZINC000002150519 554069234 /nfs/dbraw/zinc/06/92/34/554069234.db2.gz LTAYFZDZCJLUMJ-UHFFFAOYSA-N 0 0 490.355 8.364 50 5 JKBARN CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc21 ZINC000002150268 554069367 /nfs/dbraw/zinc/06/93/67/554069367.db2.gz YKEACJVCCRFVDU-XMMPIXPASA-N 0 0 489.524 5.345 50 5 biogenic JKBARN O=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)Nc1cccc([N+](=O)[O-])c1 ZINC000002187070 554084028 /nfs/dbraw/zinc/08/40/28/554084028.db2.gz XINLAKBIPUKJQT-UHFFFAOYSA-N 0 0 498.973 5.841 50 5 JKBARN CC(=O)N(c1ccccc1)[C@H]1C[C@H](C)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21 ZINC000002195011 554088630 /nfs/dbraw/zinc/08/86/30/554088630.db2.gz RSWXNAGRFYTXKA-FYSMJZIKSA-N 0 0 474.473 5.036 50 5 JKBARN CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21 ZINC000002195007 554088632 /nfs/dbraw/zinc/08/86/32/554088632.db2.gz RSWXNAGRFYTXKA-UPCLLVRISA-N 0 0 474.473 5.036 50 5 JKBARN CCOC(=O)c1c(C)c(C(=O)OC)sc1NC(=O)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000002206069 554092863 /nfs/dbraw/zinc/09/28/63/554092863.db2.gz AYQCRZAASOQIGN-UHFFFAOYSA-N 0 0 482.923 5.048 50 5 JKBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@@H](C)c2ccccc2)c3=O)cc1C ZINC000002211038 554094996 /nfs/dbraw/zinc/09/49/96/554094996.db2.gz HXUKQEUQVNFPDR-IBGZPJMESA-N 0 0 459.553 5.818 50 5 JKBARN COC(=O)c1ccc(Oc2c(C)oc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc3c2=O)cc1 ZINC000002211298 554095348 /nfs/dbraw/zinc/09/53/48/554095348.db2.gz XLTXMHLHMVSVQS-UHFFFAOYSA-N 0 0 461.426 5.168 50 5 JKBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OCC)cc2)c1=O ZINC000002214214 554097012 /nfs/dbraw/zinc/09/70/12/554097012.db2.gz JXOKWMPMRIQYIQ-UHFFFAOYSA-N 0 0 469.545 5.041 50 5 JKBARN Cc1cc2sc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1 ZINC000002218194 554099209 /nfs/dbraw/zinc/09/92/09/554099209.db2.gz GQLPTZCWKBGLGI-QFIPXVFZSA-N 0 0 483.505 5.678 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c(=O)n1C1CCCCC1 ZINC000002228968 554104589 /nfs/dbraw/zinc/10/45/89/554104589.db2.gz HBYGPFNBNRDYNU-UHFFFAOYSA-N 0 0 481.556 5.139 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(F)cc2)c(=O)n1[C@H](C)c1ccccc1 ZINC000002231960 554105677 /nfs/dbraw/zinc/10/56/77/554105677.db2.gz FGZYYDSHXGIZPZ-QGZVFWFLSA-N 0 0 463.516 5.400 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)c(OC)c2)c1=O ZINC000002232931 554106151 /nfs/dbraw/zinc/10/61/51/554106151.db2.gz SZDJLQLPNSCOOE-UHFFFAOYSA-N 0 0 499.615 5.443 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3cccc(Cl)c3)c2ncn1-c1cc(Cl)ccc1Cl ZINC000002233755 554106710 /nfs/dbraw/zinc/10/67/10/554106710.db2.gz WGHYTUWMSIPMOR-UHFFFAOYSA-N 0 0 492.753 6.233 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccccc3)c2ncn1-c1cc(Cl)ccc1Cl ZINC000002235166 554107214 /nfs/dbraw/zinc/10/72/14/554107214.db2.gz FQUDKEUGORWCNF-UHFFFAOYSA-N 0 0 472.335 5.639 50 5 JKBARN Cc1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(Cl)cc2)c3=O)c1 ZINC000002246200 554111375 /nfs/dbraw/zinc/11/13/75/554111375.db2.gz DOMLVFVTZHVOOQ-UHFFFAOYSA-N 0 0 465.944 5.602 50 5 JKBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2Cl)c3=O)cc1 ZINC000002246447 554111680 /nfs/dbraw/zinc/11/16/80/554111680.db2.gz BJSCWAWYGOIOMK-UHFFFAOYSA-N 0 0 495.970 5.361 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)cc3)c2ncn1Cc1ccccc1Cl ZINC000002246879 554111844 /nfs/dbraw/zinc/11/18/44/554111844.db2.gz ZLVMOQLXMYPYDP-UHFFFAOYSA-N 0 0 472.335 5.639 50 5 JKBARN O=C(CCc1c[nH]c2ccccc12)OCC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000002248424 554113042 /nfs/dbraw/zinc/11/30/42/554113042.db2.gz YSSSPQZYJIMTMJ-UHFFFAOYSA-N 0 0 478.888 5.881 50 5 JKBARN O=c1c2ccccc2c2ccccc2c(=O)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002248588 554113273 /nfs/dbraw/zinc/11/32/73/554113273.db2.gz BQFYFJVDBISZNL-UHFFFAOYSA-N 0 0 452.491 5.564 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccccc2)c(=O)n1Cc1ccccc1Cl ZINC000002249675 554113761 /nfs/dbraw/zinc/11/37/61/554113761.db2.gz AUBBYFFSLUGQOS-UHFFFAOYSA-N 0 0 451.917 5.294 50 5 JKBARN CCCCc1ccc(-n2c3ncn(Cc4ccc(Cl)cc4)c(=O)c3c3nc4ccccc4nc32)cc1 ZINC000002250811 554114706 /nfs/dbraw/zinc/11/47/06/554114706.db2.gz KKSFTZVFQPDHEN-UHFFFAOYSA-N 0 0 493.998 6.328 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)c(=O)n1Cc1ccc(Cl)cc1 ZINC000002251104 554114954 /nfs/dbraw/zinc/11/49/54/554114954.db2.gz PDHQLSCCBXPINM-UHFFFAOYSA-N 0 0 495.926 5.022 50 5 JKBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3-c3ccc(F)c(Cl)c3)c2=O)cc1 ZINC000002251192 554115206 /nfs/dbraw/zinc/11/52/06/554115206.db2.gz OHPFAAOZICDHEA-UHFFFAOYSA-N 0 0 469.907 5.433 50 5 JKBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3-c3cccc(C(F)(F)F)c3)c2=O)cc1 ZINC000002251705 554115717 /nfs/dbraw/zinc/11/57/17/554115717.db2.gz YHVCPAYMJGWKJV-UHFFFAOYSA-N 0 0 485.469 5.659 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccccc2)c(=O)n1Cc1ccccc1Cl ZINC000002255232 554118362 /nfs/dbraw/zinc/11/83/62/554118362.db2.gz FZSPURMZAPXIJP-UHFFFAOYSA-N 0 0 465.944 5.353 50 5 JKBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(Cl)cc2)c3=O)cc1 ZINC000002256197 554118917 /nfs/dbraw/zinc/11/89/17/554118917.db2.gz JRTNHLZZSJPDRN-UHFFFAOYSA-N 0 0 481.943 5.302 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c(=O)n1Cc1ccc2c(c1)OCO2 ZINC000002257754 554119980 /nfs/dbraw/zinc/11/99/80/554119980.db2.gz LFDMNSFEDDHSRQ-UHFFFAOYSA-N 0 0 495.926 5.022 50 5 JKBARN CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000002267530 554125625 /nfs/dbraw/zinc/12/56/25/554125625.db2.gz HPSZDJFYTVXRQH-MHZLTWQESA-N 0 0 491.012 7.598 50 5 JKBARN C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000002268105 554125641 /nfs/dbraw/zinc/12/56/41/554125641.db2.gz KFBXEYUPJHUQSW-MGPUTAFESA-N 0 0 477.973 7.055 50 5 JKBARN CC1(C)c2ccccc2N(c2ccccc2)[C@@]12C=Cc1cc([N+](=O)[O-])cc(Br)c1O2 ZINC000002271880 554127216 /nfs/dbraw/zinc/12/72/16/554127216.db2.gz IBZJSOJONVOAHW-XMMPIXPASA-N 0 0 463.331 6.589 50 5 JKBARN CCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@H]1C ZINC000002273646 554127823 /nfs/dbraw/zinc/12/78/23/554127823.db2.gz QJAONJBSDZDDAC-ZBLYBZFDSA-N 0 0 485.584 6.688 50 5 JKBARN CCOC(=O)C1=C(C)N(c2cccc(Cl)c2)C(C)=C(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1 ZINC000002278332 554129943 /nfs/dbraw/zinc/12/99/43/554129943.db2.gz JCLXFWOQCFTQBD-UHFFFAOYSA-N 0 0 484.936 5.526 50 5 JKBARN O=C(N[C@H](Nc1cccc2ccccc21)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002279496 554130243 /nfs/dbraw/zinc/13/02/43/554130243.db2.gz WUOFAVSGUQQULF-SFHVURJKSA-N 0 0 483.695 5.194 50 5 JKBARN CCCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000002279117 554130264 /nfs/dbraw/zinc/13/02/64/554130264.db2.gz AASQZWKYUPFDLI-UHFFFAOYSA-N 0 0 480.399 6.343 50 5 JKBARN CCCCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000002279943 554130518 /nfs/dbraw/zinc/13/05/18/554130518.db2.gz OQQNUEZKCUKDQA-BUHFOSPRSA-N 0 0 487.516 5.121 50 5 JKBARN CCCCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2)c1=O ZINC000002287909 554133767 /nfs/dbraw/zinc/13/37/67/554133767.db2.gz DFALTBNBGFGDRI-UHFFFAOYSA-N 0 0 455.562 5.435 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)c(Cl)c3)c2ncn1Cc1ccccc1 ZINC000002292753 554136207 /nfs/dbraw/zinc/13/62/07/554136207.db2.gz CGXIPMAIEANHJB-UHFFFAOYSA-N 0 0 472.335 5.639 50 5 JKBARN O=c1[nH]c(-c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)nc2sc3c(c21)CCCC3 ZINC000002296636 554137829 /nfs/dbraw/zinc/13/78/29/554137829.db2.gz IVUNLMKNXLSPBT-UHFFFAOYSA-N 0 0 472.320 5.461 50 5 JKBARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccc([N+](=O)[O-])cc1 ZINC000002299054 554138719 /nfs/dbraw/zinc/13/87/19/554138719.db2.gz GGHLYHKUTJPNAK-NDEPHWFRSA-N 0 0 495.535 5.949 50 5 JKBARN CCCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(OCC)cc2)c1=O ZINC000002301479 554139658 /nfs/dbraw/zinc/13/96/58/554139658.db2.gz XOWQXMRASXRCQV-UHFFFAOYSA-N 0 0 455.562 5.435 50 5 JKBARN Cc1ccc(-c2nc3ccc(Cl)cc3c(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c2C)cc1 ZINC000002302798 554140502 /nfs/dbraw/zinc/14/05/02/554140502.db2.gz NUEWFVHKYFUTGD-UHFFFAOYSA-N 0 0 474.900 6.120 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cc(C)cc(C)c2)c(=O)n1CCc1ccccc1 ZINC000002303588 554140671 /nfs/dbraw/zinc/14/06/71/554140671.db2.gz ARWHZKZCLPMWLV-UHFFFAOYSA-N 0 0 473.580 5.706 50 5 JKBARN CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)c3)nc2c1 ZINC000002313465 554144402 /nfs/dbraw/zinc/14/44/02/554144402.db2.gz AGANNXIIBSQCGT-UHFFFAOYSA-N 0 0 474.542 5.709 50 5 JKBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2nc(C)n(C2CCCCC2)c3=O)cc1OC ZINC000002315240 554145018 /nfs/dbraw/zinc/14/50/18/554145018.db2.gz XEOPHUHVVYELDE-UHFFFAOYSA-N 0 0 497.599 5.368 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccco1 ZINC000002319573 554147011 /nfs/dbraw/zinc/14/70/11/554147011.db2.gz DQTUFSXEIZALRY-UHFFFAOYSA-N 0 0 490.350 5.794 50 5 JKBARN Cc1ccc(-c2c(=O)c(C)nn(-c3ccc(C)c(C)c3)c2NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002323956 554148434 /nfs/dbraw/zinc/14/84/34/554148434.db2.gz GOFLMFCCXMSFNZ-UHFFFAOYSA-N 0 0 468.513 5.294 50 5 JKBARN Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccc(F)cc3)c(-c3ccc(C(C)(C)C)cc3)nc21 ZINC000002325236 554149090 /nfs/dbraw/zinc/14/90/90/554149090.db2.gz PLGDXDNHBGIJTR-UHFFFAOYSA-N 0 0 453.517 5.341 50 5 JKBARN CCOC(=O)c1cccc(-n2cc(OC(=O)C(C)C)c3c4nc5ccccc5n4c(C(C)C)nc32)c1 ZINC000002333517 554152812 /nfs/dbraw/zinc/15/28/12/554152812.db2.gz JMPXWJPIBVDXAK-UHFFFAOYSA-N 0 0 484.556 5.688 50 5 JKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c3cc(C)ccc3n2)cc1 ZINC000002340610 554155996 /nfs/dbraw/zinc/15/59/96/554155996.db2.gz LSYBBXALPXJRBR-UHFFFAOYSA-N 0 0 456.454 5.167 50 5 JKBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(C2CCCCC2)c3=O)cc1Cl ZINC000002343388 554157271 /nfs/dbraw/zinc/15/72/71/554157271.db2.gz YKBGHXVLLDFWTL-UHFFFAOYSA-N 0 0 459.937 5.451 50 5 JKBARN COc1cc(-n2c3ncn(-c4cccc(C)c4)c(=O)c3c3nc4ccccc4nc32)ccc1Cl ZINC000002348566 554160292 /nfs/dbraw/zinc/16/02/92/554160292.db2.gz CMWDCHQRAPWVFZ-UHFFFAOYSA-N 0 0 467.916 5.243 50 5 JKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(OC)c([N+](=O)[O-])c3)c3cc(C)ccc3n2)cc1 ZINC000002351743 554161881 /nfs/dbraw/zinc/16/18/81/554161881.db2.gz DSCXREGLNQGXHW-UHFFFAOYSA-N 0 0 486.480 5.175 50 5 JKBARN CCCC[C@@H](CC)Cn1cc(OC(=O)CC(C)C)c2c3nc4ccccc4n3c(CC(C)C)nc21 ZINC000002352825 554162404 /nfs/dbraw/zinc/16/24/04/554162404.db2.gz CZFVZDWEBHETND-OAQYLSRUSA-N 0 0 476.665 7.204 50 5 JKBARN Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c2c1 ZINC000002353365 554162795 /nfs/dbraw/zinc/16/27/95/554162795.db2.gz XJGVBNZAITWMMW-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN CCCCOc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(CCc2ccccc2)c3=O)cc1 ZINC000002353252 554162800 /nfs/dbraw/zinc/16/28/00/554162800.db2.gz AJNUPLPCLLTWFJ-UHFFFAOYSA-N 0 0 489.579 5.705 50 5 JKBARN Cc1cc(Nc2nc3ccccc3nc2Nc2ccc(C)cc2)n(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000002356754 554164319 /nfs/dbraw/zinc/16/43/19/554164319.db2.gz ZWVZGYZNZPABHN-UHFFFAOYSA-N 0 0 451.490 5.828 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c(=O)n1C1CCCCC1 ZINC000002368262 554168880 /nfs/dbraw/zinc/16/88/80/554168880.db2.gz VCKXSLIZDOLDRJ-UHFFFAOYSA-N 0 0 478.383 6.404 50 5 JKBARN CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000002388983 554178781 /nfs/dbraw/zinc/17/87/81/554178781.db2.gz YKIKLEGJQPPKEN-HSZRJFAPSA-N 0 0 473.525 5.645 50 5 JKBARN Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3cccc(C)c3n2)cc1 ZINC000002388891 554178837 /nfs/dbraw/zinc/17/88/37/554178837.db2.gz KSFRUNQOBMGRHH-UHFFFAOYSA-N 0 0 474.900 6.120 50 5 JKBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cccc(C(=O)OCC)c2)c1=O ZINC000002401758 554186396 /nfs/dbraw/zinc/18/63/96/554186396.db2.gz CPFDGIJXDKLYEX-UHFFFAOYSA-N 0 0 469.545 5.041 50 5 JKBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(Cl)ccc2Cl)c1=O ZINC000002407060 554189034 /nfs/dbraw/zinc/18/90/34/554189034.db2.gz WYTFBWXOCIDOJZ-UHFFFAOYSA-N 0 0 482.371 5.325 50 5 JKBARN Cc1nn2c(nc(C(C)(C)C)cc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)c1-c1ccccc1 ZINC000002408769 554190479 /nfs/dbraw/zinc/19/04/79/554190479.db2.gz MNFNBVHPAXFDEK-UHFFFAOYSA-N 0 0 475.574 5.641 50 5 JKBARN Cc1oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c(=O)c1Oc1ccccc1Br ZINC000002417163 554195938 /nfs/dbraw/zinc/19/59/38/554195938.db2.gz TZGUQKINWAUHAR-UHFFFAOYSA-N 0 0 482.286 6.143 50 5 JKBARN CC(C)CCn1cnc2c(c3nc4ccccc4nc3n2-c2cccc(Br)c2)c1=O ZINC000002417650 554196290 /nfs/dbraw/zinc/19/62/90/554196290.db2.gz CSCLOVINJFYJIN-UHFFFAOYSA-N 0 0 462.351 5.092 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c(=O)n1CCC(C)C ZINC000002417982 554196535 /nfs/dbraw/zinc/19/65/35/554196535.db2.gz GHMZDKLEJJQBAL-UHFFFAOYSA-N 0 0 466.372 5.945 50 5 JKBARN CC(C)CCn1cnc2c(c3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)c1=O ZINC000002419013 554197268 /nfs/dbraw/zinc/19/72/68/554197268.db2.gz DJLAWCOOSZLNRT-UHFFFAOYSA-N 0 0 451.452 5.349 50 5 JKBARN CCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000002422671 554199294 /nfs/dbraw/zinc/19/92/94/554199294.db2.gz KFLHDUGUNAPABJ-UHFFFAOYSA-N 0 0 452.345 5.781 50 5 JKBARN CCCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2ncn([C@@H](C)CC)c3=O)cc1 ZINC000002423834 554199872 /nfs/dbraw/zinc/19/98/72/554199872.db2.gz VQBKWGBHFRVHMD-KRWDZBQOSA-N 0 0 469.545 5.212 50 5 JKBARN COc1ccc(CSc2nnc3n4nc(C)nc4c4c(sc5c4[C@@H](C)CCC5)n23)cc1 ZINC000002442144 554210412 /nfs/dbraw/zinc/21/04/12/554210412.db2.gz SMDKYCDTBLANBE-LBPRGKRZSA-N 0 0 450.593 5.036 50 5 JKBARN COc1ccc(-c2nc3ccccc3c(Nc3cc(Oc4ccccc4)cc([N+](=O)[O-])c3)n2)cc1OC ZINC000002452282 554219203 /nfs/dbraw/zinc/21/92/03/554219203.db2.gz SHDUGCLXZKISHF-UHFFFAOYSA-N 0 0 494.507 6.758 50 5 JKBARN O=C(Nc1cccc(C(F)(F)F)c1)c1sc(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000002469544 554224881 /nfs/dbraw/zinc/22/48/81/554224881.db2.gz YVHGLGBBLROPEF-UHFFFAOYSA-N 0 0 469.444 6.656 50 5 JKBARN O=c1c2c(-c3ccc([N+](=O)[O-])cc3)csc2ncn1Cc1cccc(Oc2ccccc2)c1 ZINC000002550126 554235276 /nfs/dbraw/zinc/23/52/76/554235276.db2.gz NOXLFJSXEBPNCN-UHFFFAOYSA-N 0 0 455.495 5.874 50 5 JKBARN Cc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2c1 ZINC000002577074 554237001 /nfs/dbraw/zinc/23/70/01/554237001.db2.gz HTUHYFLLYUKSIF-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN O=[N+]([O-])c1cc(Cl)ccc1SCc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2 ZINC000002617519 554242244 /nfs/dbraw/zinc/24/22/44/554242244.db2.gz RGVORSBPJDEXLF-OAQYLSRUSA-N 0 0 492.778 6.911 50 5 JKBARN C[C@@H]1CCCC[C@@H]1n1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1cccnc1 ZINC000002618156 554242483 /nfs/dbraw/zinc/24/24/83/554242483.db2.gz OFJUSEIUPROROF-QRWLVFNGSA-N 0 0 467.551 5.158 50 5 JKBARN Cc1ccc(-n2c(SCc3cc([N+](=O)[O-])cc4c3OCOC4)nnc2-c2ccccc2F)cc1 ZINC000002618360 554242761 /nfs/dbraw/zinc/24/27/61/554242761.db2.gz HAZIUINRQVNHLR-UHFFFAOYSA-N 0 0 478.505 5.449 50 5 JKBARN O=[N+]([O-])c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)c2c(c1)COCO2 ZINC000002618261 554242764 /nfs/dbraw/zinc/24/27/64/554242764.db2.gz AVLJJDQFPKXDKL-UHFFFAOYSA-N 0 0 466.544 5.122 50 5 JKBARN O=c1c2ccc(Cl)cc2nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1Cc1ccccc1 ZINC000002618928 554243703 /nfs/dbraw/zinc/24/37/03/554243703.db2.gz NPRZMJXMUJPJOK-UHFFFAOYSA-N 0 0 495.944 5.165 50 5 JKBARN C[C@@H](Sc1nnc2sc3ccccc3n12)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000002621912 554246414 /nfs/dbraw/zinc/24/64/14/554246414.db2.gz KBJCQVSKWIBGHI-LLVKDONJSA-N 0 0 482.572 5.095 50 5 JKBARN Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccncc1 ZINC000002662236 554275571 /nfs/dbraw/zinc/27/55/71/554275571.db2.gz CMLPZIBFOVRCHC-HNNXBMFYSA-N 0 0 494.964 5.319 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](Sc1nnc(Nc2ccccc2)s1)c1ccccc1 ZINC000002663056 554276203 /nfs/dbraw/zinc/27/62/03/554276203.db2.gz WCRZZSYFHPGVDV-IBGZPJMESA-N 0 0 497.989 6.315 50 5 JKBARN O=C(N[C@H](Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000002682659 554282158 /nfs/dbraw/zinc/28/21/58/554282158.db2.gz PMXUHINAMPJNGO-AWEZNQCLSA-N 0 0 457.528 5.440 50 5 JKBARN O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1SC(F)(F)F ZINC000002685145 554282686 /nfs/dbraw/zinc/28/26/86/554282686.db2.gz ZRVHAMBNSYVTJT-UHFFFAOYSA-N 0 0 456.389 5.956 50 5 JKBARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(=O)[nH]c(SCc3ccccc3)nc2N1 ZINC000002719546 554304289 /nfs/dbraw/zinc/30/42/89/554304289.db2.gz CZZHHBSTNGKJOV-HXUWFJFHSA-N 0 0 492.557 5.166 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])N(C(=O)c1ccccc1[N+](=O)[O-])c1cc(C(F)(F)F)ccc1Cl ZINC000002729815 554314075 /nfs/dbraw/zinc/31/40/75/554314075.db2.gz BYDPYBOVGACQOU-UHFFFAOYSA-N 0 0 493.781 5.662 50 5 JKBARN CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])c2C(=O)OC)C1 ZINC000002742259 554322466 /nfs/dbraw/zinc/32/24/66/554322466.db2.gz ZIUILEVCJGYBHX-GFCCVEGCSA-N 0 0 464.971 5.890 50 5 JKBARN Cc1cc(Oc2cc(NC(=O)C34CC5C[C@@](C)(C3)C[C@](C)(C5)C4)cc([N+](=O)[O-])c2)ccc1Cl ZINC000002743770 554322997 /nfs/dbraw/zinc/32/29/97/554322997.db2.gz PWPYZOLGNLEJTR-AFKVYGCLSA-N 0 0 468.981 7.284 50 5 JKBARN O=C(c1cc(Br)c(Br)s1)N1CCS[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002743765 554323017 /nfs/dbraw/zinc/32/30/17/554323017.db2.gz WWLXTSRCGUFFGT-AWEZNQCLSA-N 0 0 478.187 5.069 50 5 JKBARN CC[C@@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N1c2ccccc2Sc2ccccc21 ZINC000002746277 554324115 /nfs/dbraw/zinc/32/41/15/554324115.db2.gz XDTIZQMOOFWWKN-RDOKFVIMSA-N 0 0 460.511 5.759 50 5 JKBARN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000002746617 554324434 /nfs/dbraw/zinc/32/44/34/554324434.db2.gz UZXWYDUMHCXQHI-UHFFFAOYSA-N 0 0 475.244 5.314 50 5 JKBARN O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc(COc2c(F)c(F)cc(F)c2F)o1 ZINC000002755307 554327926 /nfs/dbraw/zinc/32/79/26/554327926.db2.gz VRRGUMUHAGHDNK-UHFFFAOYSA-N 0 0 493.394 5.699 50 5 JKBARN O=C(Nc1cc(Oc2ccc(I)cc2)cc([N+](=O)[O-])c1)c1cccc(Cl)c1 ZINC000002756602 554328491 /nfs/dbraw/zinc/32/84/91/554328491.db2.gz IIZAZXDBUJLICE-UHFFFAOYSA-N 0 0 494.672 5.897 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)sc2c1CC[C@@H](C(C)(C)CC)C2 ZINC000002759865 554331106 /nfs/dbraw/zinc/33/11/06/554331106.db2.gz VQDCRXZRCLCUDL-OAHLLOKOSA-N 0 0 474.579 5.635 50 5 JKBARN CC[C@H](C)c1ccc(-c2csc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)c2C(=O)OC)cc1 ZINC000002759974 554331203 /nfs/dbraw/zinc/33/12/03/554331203.db2.gz FMAZLFUNFFQLTN-HNNXBMFYSA-N 0 0 452.532 5.805 50 5 JKBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccc(C)cc2C)sc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002765871 554333664 /nfs/dbraw/zinc/33/36/64/554333664.db2.gz UBJJKWYGTRGYNO-UHFFFAOYSA-N 0 0 481.530 5.263 50 5 JKBARN CCc1ccccc1NC(=O)c1ccc(Oc2cc(Sc3ccc(C)cc3)cc([N+](=O)[O-])c2)cc1 ZINC000002766212 554333746 /nfs/dbraw/zinc/33/37/46/554333746.db2.gz WBPXLONYGXRFLW-UHFFFAOYSA-N 0 0 484.577 7.661 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc21 ZINC000002767052 554334059 /nfs/dbraw/zinc/33/40/59/554334059.db2.gz MJEYAMBXDSOASV-UHFFFAOYSA-N 0 0 459.458 5.088 50 5 JKBARN Cc1nn(C)c(C(=O)Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)c1Br ZINC000002783614 554343011 /nfs/dbraw/zinc/34/30/11/554343011.db2.gz QUYWKTHQOPZLGL-UHFFFAOYSA-N 0 0 465.691 5.097 50 5 JKBARN COc1ccccc1Oc1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc([N+](=O)[O-])c1 ZINC000002796392 554350508 /nfs/dbraw/zinc/35/05/08/554350508.db2.gz IIDQBTJFMZBANA-UHFFFAOYSA-N 0 0 478.892 5.546 50 5 JKBARN Cc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=O)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1 ZINC000002809740 554359986 /nfs/dbraw/zinc/35/99/86/554359986.db2.gz SLZUSVIDHQAYRX-UHFFFAOYSA-N 0 0 499.358 5.260 50 5 JKBARN O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000002810442 554360201 /nfs/dbraw/zinc/36/02/01/554360201.db2.gz XKWQXYTZXBBMPR-UHFFFAOYSA-N 0 0 456.955 5.987 50 5 JKBARN O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000002810480 554360205 /nfs/dbraw/zinc/36/02/05/554360205.db2.gz CQIWALBYZFAZAC-UHFFFAOYSA-N 0 0 464.934 5.395 50 5 JKBARN O=C(CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1)N1CCc2ccccc21 ZINC000002819135 554364341 /nfs/dbraw/zinc/36/43/41/554364341.db2.gz BZBWFDJVWOBDMQ-UHFFFAOYSA-N 0 0 490.566 5.138 50 5 JKBARN O=c1oc2ccc(Br)cc2cc1-c1csc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)n1 ZINC000002831720 554368190 /nfs/dbraw/zinc/36/81/90/554368190.db2.gz CTOBILIUDJTYLD-UHFFFAOYSA-N 0 0 497.282 5.361 50 5 JKBARN COc1ccc(CCn2c3c(c(=S)nc2-c2cccc([N+](=O)[O-])c2)CCCC3)cc1OC ZINC000002841052 554372720 /nfs/dbraw/zinc/37/27/20/554372720.db2.gz HSBOVGRVSPBHHL-UHFFFAOYSA-N 0 0 451.548 5.326 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)sc(C)c1-c1ccc(CC)cc1 ZINC000002843664 554374552 /nfs/dbraw/zinc/37/45/52/554374552.db2.gz YOTMWYNIRKIYBM-UHFFFAOYSA-N 0 0 497.529 5.840 50 5 JKBARN CCCN1C(=O)S/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C1=O ZINC000002843997 554374881 /nfs/dbraw/zinc/37/48/81/554374881.db2.gz ZTUDSNMRJLLQLI-WQRHYEAKSA-N 0 0 477.336 5.383 50 5 JKBARN COc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000002844906 554375437 /nfs/dbraw/zinc/37/54/37/554375437.db2.gz GWBGOVVXNKYIQT-JMIUGGIZSA-N 0 0 482.851 5.319 50 5 JKBARN COc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)ccc1OCc1ccc(F)cc1 ZINC000002849510 554377648 /nfs/dbraw/zinc/37/76/48/554377648.db2.gz JRXNDLVFQZWZOH-GRSHGNNSSA-N 0 0 482.851 5.319 50 5 JKBARN Cc1c2cc(Cl)c(OCC(=O)c3cccc([N+](=O)[O-])c3)cc2oc(=O)c1Cc1ccccc1 ZINC000002857473 554383967 /nfs/dbraw/zinc/38/39/67/554383967.db2.gz TWBMYHARPVTRGZ-UHFFFAOYSA-N 0 0 463.873 5.516 50 5 JKBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccc(F)cc1 ZINC000002860413 554386669 /nfs/dbraw/zinc/38/66/69/554386669.db2.gz ZMKIZBPFJFFGCW-OAQYLSRUSA-N 0 0 464.836 5.239 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1[N+](=O)[O-] ZINC000002865919 554391773 /nfs/dbraw/zinc/39/17/73/554391773.db2.gz ZAMDQDZQMNDSFL-UHFFFAOYSA-N 0 0 492.582 5.075 50 5 JKBARN C[C@H]1CCc2c(sc3c2c2ncnn2c2nnc(SCc4ccc(Cl)cc4Cl)n32)C1 ZINC000002867322 554392565 /nfs/dbraw/zinc/39/25/65/554392565.db2.gz IFZJNYQFBMUFCG-JTQLQIEISA-N 0 0 475.430 5.711 50 5 JKBARN O=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002873839 554397175 /nfs/dbraw/zinc/39/71/75/554397175.db2.gz PWOSGUUGYRQZGM-UHFFFAOYSA-N 0 0 482.262 5.022 50 5 JKBARN Cc1cc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc(-c2nc3ccccc3s2)c1O ZINC000002880845 554402555 /nfs/dbraw/zinc/40/25/55/554402555.db2.gz UBBKKRXPQHOLQU-UHFFFAOYSA-N 0 0 464.528 5.012 50 5 JKBARN Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)nnc2-c2ccccc2O)c(C)c1 ZINC000002883297 554404908 /nfs/dbraw/zinc/40/49/08/554404908.db2.gz DPDDNCWECWDEOD-UHFFFAOYSA-N 0 0 489.557 5.204 50 5 JKBARN O=C(Nc1ccc(Cc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000002900618 554409960 /nfs/dbraw/zinc/40/99/60/554409960.db2.gz IXRIZRKBHVSTSP-UHFFFAOYSA-N 0 0 496.479 5.598 50 5 JKBARN O=C(Nc1ccc2c(c1)Cc1cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc1-2)c1ccc([N+](=O)[O-])cc1 ZINC000002929272 554411370 /nfs/dbraw/zinc/41/13/70/554411370.db2.gz SGCYPEYWGYSORT-UHFFFAOYSA-N 0 0 494.463 5.579 50 5 JKBARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)o1 ZINC000002935502 554412335 /nfs/dbraw/zinc/41/23/35/554412335.db2.gz JNTIJAGLMQQTEC-UHFFFAOYSA-N 0 0 471.494 6.398 50 5 JKBARN CCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3Cl)o1)Nc1ccccc1-2 ZINC000002977104 554416131 /nfs/dbraw/zinc/41/61/31/554416131.db2.gz QASFQRZBYYBZKT-NRFANRHFSA-N 0 0 495.948 6.365 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1[N+](=O)[O-] ZINC000002979753 554417270 /nfs/dbraw/zinc/41/72/70/554417270.db2.gz FNIZBGDOAQRFER-UHFFFAOYSA-N 0 0 457.895 5.176 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1[N+](=O)[O-] ZINC000002979533 554417285 /nfs/dbraw/zinc/41/72/85/554417285.db2.gz HAQZHFOBFISJOP-UHFFFAOYSA-N 0 0 482.905 5.192 50 5 JKBARN Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1[N+](=O)[O-] ZINC000003001708 554422470 /nfs/dbraw/zinc/42/24/70/554422470.db2.gz ZPINRMSFBRIWRM-UHFFFAOYSA-N 0 0 452.810 5.525 50 5 JKBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Oc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000003083880 554425800 /nfs/dbraw/zinc/42/58/00/554425800.db2.gz FWSHXRLWWXJJAT-UHFFFAOYSA-N 0 0 498.451 5.800 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCc1ccc(Br)cc1 ZINC000003202074 554430799 /nfs/dbraw/zinc/43/07/99/554430799.db2.gz DGGHDLPPDSMDCP-UHFFFAOYSA-N 0 0 470.348 5.997 50 5 JKBARN O=[N+]([O-])c1ccccc1Sc1sc2ncnc(N3CCCCCC3)c2c1-c1ccccc1 ZINC000003218807 554432220 /nfs/dbraw/zinc/43/22/20/554432220.db2.gz HIWKVKZYRLINGI-UHFFFAOYSA-N 0 0 462.600 6.798 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)CCN1c2ccccc2Sc2ccccc21 ZINC000003221054 554432505 /nfs/dbraw/zinc/43/25/05/554432505.db2.gz RBOPBEUJOQYDFL-MRXNPFEDSA-N 0 0 493.541 5.167 50 5 JKBARN Cc1c(NC(=O)COC(=O)c2ccc(-c3nc4ccccc4s3)s2)cccc1[N+](=O)[O-] ZINC000003221084 554432540 /nfs/dbraw/zinc/43/25/40/554432540.db2.gz DNXLXESISGYMMB-UHFFFAOYSA-N 0 0 453.501 5.037 50 5 JKBARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000003229836 554434317 /nfs/dbraw/zinc/43/43/17/554434317.db2.gz GWCNJEGNSGDFPS-UHFFFAOYSA-N 0 0 455.948 6.403 50 5 JKBARN O=C(O[C@@H](CCc1nc2ccccc2s1)c1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1 ZINC000003241356 554435740 /nfs/dbraw/zinc/43/57/40/554435740.db2.gz XWFOXKHPGVVGJP-IBGZPJMESA-N 0 0 475.551 6.345 50 5 JKBARN CC(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003269371 554439739 /nfs/dbraw/zinc/43/97/39/554439739.db2.gz NJEITOBBBPDWQC-UHFFFAOYSA-N 0 0 474.542 5.148 50 5 JKBARN O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccc(Cl)c1)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003273670 554440569 /nfs/dbraw/zinc/44/05/69/554440569.db2.gz HQIXDASQRWRMQB-SDNWHVSQSA-N 0 0 487.899 5.540 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)cc1 ZINC000003274197 554440624 /nfs/dbraw/zinc/44/06/24/554440624.db2.gz WPGBPQHCPNZOBS-UHFFFAOYSA-N 0 0 473.396 6.413 50 5 JKBARN CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)c2C1 ZINC000003286747 554443534 /nfs/dbraw/zinc/44/35/34/554443534.db2.gz NXCFRBFSODQAFN-GOSISDBHSA-N 0 0 476.529 5.518 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Sc1ccc2c(c1)OCCO2)c1ccccc1 ZINC000003297483 554446408 /nfs/dbraw/zinc/44/64/08/554446408.db2.gz ZDBJYADRBXQBPI-OAQYLSRUSA-N 0 0 456.907 5.492 50 5 JKBARN COc1ccccc1[C@H]1c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2N=C2C(=O)Nc3ccccc3N21 ZINC000003309776 554448727 /nfs/dbraw/zinc/44/87/27/554448727.db2.gz NOFXNWQCWVRRGL-QHCPKHFHSA-N 0 0 480.484 5.339 50 5 JKBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccccc1OCc1ccccc1Cl ZINC000003321110 554450931 /nfs/dbraw/zinc/45/09/31/554450931.db2.gz AKCRKQKTEAEEQA-UHFFFAOYSA-N 0 0 455.850 5.051 50 5 JKBARN COc1ccc(-c2cc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)c3ccccc3n2)cc1 ZINC000003325960 554451944 /nfs/dbraw/zinc/45/19/44/554451944.db2.gz PMTNJKRWMIYIIW-UHFFFAOYSA-N 0 0 472.453 5.042 50 5 JKBARN Cc1ccc(Sc2ccc([C@@H]3Nc4ccccc4C(=O)N3c3ccc(F)cc3)cc2[N+](=O)[O-])cc1 ZINC000003327697 554452219 /nfs/dbraw/zinc/45/22/19/554452219.db2.gz ISPQKCBCMXWZLH-AREMUKBSSA-N 0 0 485.540 6.965 50 5 JKBARN COc1cc(/C=C2/N=C(c3cc(Cl)cc([N+](=O)[O-])c3)OC2=O)ccc1OCc1ccccc1Cl ZINC000003337969 554453977 /nfs/dbraw/zinc/45/39/77/554453977.db2.gz GECNNVZFWFMSQD-DNTJNYDQSA-N 0 0 499.306 5.834 50 5 JKBARN CCc1ccc(OCC(=O)N(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c2cccc(C)c2)cc1 ZINC000003347170 554455543 /nfs/dbraw/zinc/45/55/43/554455543.db2.gz SVGCMFAQAMYQEN-UHFFFAOYSA-N 0 0 473.554 6.333 50 5 JKBARN COc1cccc(N(C(=O)CCc2ccccc2Cl)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000003353735 554457228 /nfs/dbraw/zinc/45/72/28/554457228.db2.gz KQELOSGBGYDZFU-UHFFFAOYSA-N 0 0 493.972 6.678 50 5 JKBARN Cc1cc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)ccc1[N+](=O)[O-] ZINC000003383485 554461230 /nfs/dbraw/zinc/46/12/30/554461230.db2.gz NUZHJLQTRGGKCV-UHFFFAOYSA-N 0 0 455.348 5.606 50 5 JKBARN CC(C)(C)c1ccccc1NC(=O)COC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000003438324 554463893 /nfs/dbraw/zinc/46/38/93/554463893.db2.gz JCNPDBNFTQLVTN-UHFFFAOYSA-N 0 0 482.920 6.134 50 5 JKBARN O=c1c2c3c(sc2nc(SCc2cc([N+](=O)[O-])cc4c2OCOC4)n1C1CCCC1)CCCC3 ZINC000003443654 554464548 /nfs/dbraw/zinc/46/45/48/554464548.db2.gz YZXGRQGWQWBYFK-UHFFFAOYSA-N 0 0 499.614 5.519 50 5 JKBARN CN1C(=S)N(C2CCCCC2)C(=O)/C1=C\c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000003662857 554469877 /nfs/dbraw/zinc/46/98/77/554469877.db2.gz STWJSNQZDJWMQV-BUVRLJJBSA-N 0 0 474.586 5.330 50 5 JKBARN O=[N+]([O-])c1cccc(-c2nc3nc4ccccc4nc3n2-c2ccc(Br)cc2Cl)c1 ZINC000006143771 554509168 /nfs/dbraw/zinc/50/91/68/554509168.db2.gz YPFNOTCVHRJHJT-UHFFFAOYSA-N 0 0 480.709 5.960 50 5 JKBARN Cc1cc(I)ccc1Nc1nc(C)c([N+](=O)[O-])c(N(C)c2ccccc2)n1 ZINC000006194349 554518013 /nfs/dbraw/zinc/51/80/13/554518013.db2.gz RBMXGSMTHRGAAV-UHFFFAOYSA-N 0 0 475.290 5.118 50 5 JKBARN O=C(CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000006474698 554544305 /nfs/dbraw/zinc/54/43/05/554544305.db2.gz NPCFWIJFUQOFPB-UHFFFAOYSA-N 0 0 494.964 5.172 50 5 JKBARN CCOc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)c([N+](=O)[O-])c1 ZINC000006600704 554555455 /nfs/dbraw/zinc/55/54/55/554555455.db2.gz LDYDRDNOLSSORH-UHFFFAOYSA-N 0 0 458.474 5.107 50 5 JKBARN Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C2=O)c1 ZINC000006886541 554560468 /nfs/dbraw/zinc/56/04/68/554560468.db2.gz HULVMFSMCREPIN-RGVLZGJSSA-N 0 0 497.916 5.492 50 5 JKBARN COc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c4ccccc4ccc23)cc1 ZINC000006973786 554562874 /nfs/dbraw/zinc/56/28/74/554562874.db2.gz VPBADSHDKSGXSO-UHFFFAOYSA-N 0 0 451.551 6.189 50 5 JKBARN Cc1[nH]n(-c2ccccc2)c(=NP(=O)(Oc2ccccc2)Oc2ccccc2)c1[N+](=O)[O-] ZINC000008384853 554567835 /nfs/dbraw/zinc/56/78/35/554567835.db2.gz GXGOTNFPRCVSBV-UHFFFAOYSA-N 0 0 450.391 5.767 50 5 JKBARN O=C(N[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 ZINC000008398621 554573523 /nfs/dbraw/zinc/57/35/23/554573523.db2.gz XXKURPZSVYUCHH-CQSZACIVSA-N 0 0 457.528 5.440 50 5 JKBARN COc1ccc(-c2nc(-c3c4ccccc4c(Cl)c4ccccc43)[nH]c2-c2ccccc2)cc1 ZINC000008408047 554577335 /nfs/dbraw/zinc/57/73/35/554577335.db2.gz BMOSLAYZUXMXOA-UHFFFAOYSA-N 0 0 460.964 8.379 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c1 ZINC000008426739 554582025 /nfs/dbraw/zinc/58/20/25/554582025.db2.gz YQJQQHDZCCVPDK-UNMCSNQZSA-N 0 0 484.737 6.253 50 5 JKBARN O=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1ccc(Br)cc1 ZINC000008427103 554582273 /nfs/dbraw/zinc/58/22/73/554582273.db2.gz WIKLGDKINCCQQJ-UHFFFAOYSA-N 0 0 486.372 6.371 50 5 JKBARN CC[C@H]1CCc2c(sc3nc(Sc4ccc([N+](=O)[O-])cn4)n(-c4ccccc4)c(=O)c23)C1 ZINC000008427597 554582923 /nfs/dbraw/zinc/58/29/23/554582923.db2.gz YGQSBKVPAXEVKK-AWEZNQCLSA-N 0 0 464.572 5.417 50 5 JKBARN O=C1N/C(=C/c2c3ccccc3cc3ccccc32)C(=O)N1Cc1ccc(Br)cc1 ZINC000008451616 554597604 /nfs/dbraw/zinc/59/76/04/554597604.db2.gz SODSGJMNCXMNGI-OEAKJJBVSA-N 0 0 457.327 5.848 50 5 JKBARN O=[N+]([O-])c1ccc([C@H](Nc2nncs2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 ZINC000008453403 554598991 /nfs/dbraw/zinc/59/89/91/554598991.db2.gz SDMQERFJFAKIFP-HXUWFJFHSA-N 0 0 468.431 5.908 50 5 JKBARN COc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)c3ccccc3n2)c(OC)c1 ZINC000008455656 554599885 /nfs/dbraw/zinc/59/98/85/554599885.db2.gz DHRPNWRCUMERIK-UHFFFAOYSA-N 0 0 459.458 5.088 50 5 JKBARN O=C(Nc1c(-c2ccc3ccccc3c2)nc2ccccn21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000008742431 554645066 /nfs/dbraw/zinc/64/50/66/554645066.db2.gz HMVUPIYSDSFNCL-UHFFFAOYSA-N 0 0 453.414 5.223 50 5 JKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000008765787 554666510 /nfs/dbraw/zinc/66/65/10/554666510.db2.gz PUECTSGGWPAJDV-UHFFFAOYSA-N 0 0 494.481 5.246 50 5 JKBARN O=[N+]([O-])c1cc(COc2cccc(C(F)(F)F)c2)ccc1Sc1nc2ccccc2s1 ZINC000008781541 554678676 /nfs/dbraw/zinc/67/86/76/554678676.db2.gz VDNYBPMKYGLRCT-UHFFFAOYSA-N 0 0 462.474 6.954 50 5 JKBARN CCOC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)[nH]c1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008781909 554679150 /nfs/dbraw/zinc/67/91/50/554679150.db2.gz RJIXFJBSGRSNSF-UHFFFAOYSA-N 0 0 489.359 5.400 50 5 JKBARN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)NCc1c(F)cccc1Cl ZINC000008792375 554685823 /nfs/dbraw/zinc/68/58/23/554685823.db2.gz FWKYWPFVJJIYRN-UHFFFAOYSA-N 0 0 485.902 5.080 50 5 biogenic JKBARN O=C(Nc1ccc(Br)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)C1CCCCC1 ZINC000008801911 554687263 /nfs/dbraw/zinc/68/72/63/554687263.db2.gz HBKOVKPXKJAZCS-ZHZULCJRSA-N 0 0 472.339 5.033 50 5 JKBARN COc1cc(C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)c(Br)c(OC)c1OC ZINC000008815677 554697150 /nfs/dbraw/zinc/69/71/50/554697150.db2.gz KLEXNRKNWCUVEH-UHFFFAOYSA-N 0 0 487.306 5.302 50 5 biogenic,in-vitro JKBARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)C2=O)cc1C ZINC000008815733 554697226 /nfs/dbraw/zinc/69/72/26/554697226.db2.gz FTIDLWONIUTBAQ-WSDLNYQXSA-N 0 0 491.525 5.455 50 5 JKBARN O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1 ZINC000008816332 554698247 /nfs/dbraw/zinc/69/82/47/554698247.db2.gz LDFGHGDJMWZINC-UHFFFAOYSA-N 0 0 485.371 5.476 50 5 JKBARN Cc1ccc(-c2nn(-c3cc(N4CCCCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1C ZINC000008817693 554700738 /nfs/dbraw/zinc/70/07/38/554700738.db2.gz ZGSHMNLPCPPSBH-UHFFFAOYSA-N 0 0 454.530 5.568 50 5 JKBARN Cc1nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])sc1Cc1cc(Cl)ccc1Cl ZINC000008818947 554703037 /nfs/dbraw/zinc/70/30/37/554703037.db2.gz VEYIXJAGKNFMBK-UHFFFAOYSA-N 0 0 468.387 5.988 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Br)cc3)c2ncn1C1CCCC1 ZINC000008834541 554732580 /nfs/dbraw/zinc/73/25/80/554732580.db2.gz PAQPFSWGPRWSRY-UHFFFAOYSA-N 0 0 460.335 5.161 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)c(OC)c2)c(=O)n1[C@H](C)CC ZINC000008836067 554735627 /nfs/dbraw/zinc/73/56/27/554735627.db2.gz LKASKOAUBTYCKL-QGZVFWFLSA-N 0 0 485.588 5.088 50 5 JKBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000008836293 554736167 /nfs/dbraw/zinc/73/61/67/554736167.db2.gz FDZVHCIKTCRGOO-UHFFFAOYSA-N 0 0 466.537 5.524 50 5 JKBARN COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 ZINC000008836553 554736653 /nfs/dbraw/zinc/73/66/53/554736653.db2.gz VNLGKTVCIIXHRS-ROHNOIKCSA-N 0 0 460.917 5.245 50 5 JKBARN O=c1c2ccccc2c(-c2ccc(Cl)cc2)nn1-c1cc(N2CCCCC2)ccc1[N+](=O)[O-] ZINC000008838332 554739906 /nfs/dbraw/zinc/73/99/06/554739906.db2.gz UJPJVXVQCUFNRL-UHFFFAOYSA-N 0 0 460.921 5.605 50 5 JKBARN O=[N+]([O-])c1ccc(-n2cccc2[C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)cc1 ZINC000008846651 554745556 /nfs/dbraw/zinc/74/55/56/554745556.db2.gz PKDLEOFPQBWCFE-GDLZYMKVSA-N 0 0 473.532 6.818 50 5 JKBARN O=[N+]([O-])c1ccc(-c2ccc(-c3[nH]c(-c4cccc([N+](=O)[O-])c4)nc3-c3ccccc3)cc2)cc1 ZINC000008854742 554750337 /nfs/dbraw/zinc/75/03/37/554750337.db2.gz UYFKFULCISMLQF-UHFFFAOYSA-N 0 0 462.465 6.894 50 5 JKBARN CCn1c(C[S@@](=O)Cc2ccc(Cl)cc2Cl)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000008855288 554751007 /nfs/dbraw/zinc/75/10/07/554751007.db2.gz FJYGJQQUVASPQQ-SSEXGKCCSA-N 0 0 485.418 5.254 50 5 JKBARN O=C(O[C@H](c1nc2ccccc2n1Cc1ccccc1F)c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000008856056 554751819 /nfs/dbraw/zinc/75/18/19/554751819.db2.gz HLPNYBVVSFSEFN-SANMLTNESA-N 0 0 481.483 6.078 50 5 JKBARN O=C(O[C@@H](c1nc2ccccc2n1Cc1ccccc1F)c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000008856057 554751846 /nfs/dbraw/zinc/75/18/46/554751846.db2.gz HLPNYBVVSFSEFN-AREMUKBSSA-N 0 0 481.483 6.078 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)n1ccc(-c2cccc(OCc3ccc(Cl)cc3Cl)c2)n1 ZINC000008857167 554753583 /nfs/dbraw/zinc/75/35/83/554753583.db2.gz TXUGKFXKWWZLNI-UHFFFAOYSA-N 0 0 468.296 6.033 50 5 JKBARN CC(C)(CNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])SCc1cccc(C(F)(F)F)c1 ZINC000008857410 554753796 /nfs/dbraw/zinc/75/37/96/554753796.db2.gz MFWNJYQDZJSIGR-UHFFFAOYSA-N 0 0 497.417 6.665 50 5 JKBARN CCC(=O)Oc1cn(-c2ccc(Br)cc2)c2nc(CC)n3c4ccccc4nc3c12 ZINC000008871229 554766373 /nfs/dbraw/zinc/76/63/73/554766373.db2.gz YZEACIRVHBTOMF-UHFFFAOYSA-N 0 0 463.335 5.467 50 5 JKBARN CCC(=O)Nc1ccc(-n2cc(OC(=O)CC)c3c4nc5ccccc5n4c(CC)nc32)cc1 ZINC000008871236 554766403 /nfs/dbraw/zinc/76/64/03/554766403.db2.gz VNYBBLQSJFRRAK-UHFFFAOYSA-N 0 0 455.518 5.053 50 5 JKBARN O=C(Nc1cccc(C(F)(F)F)c1)OCc1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000008888072 554779345 /nfs/dbraw/zinc/77/93/45/554779345.db2.gz FFFOBRAPFCQRAS-UHFFFAOYSA-N 0 0 466.799 6.808 50 5 JKBARN Cc1ccc(C(=O)COC(=O)c2cc(-c3cccs3)nc3c(C)c(Cl)ccc23)cc1[N+](=O)[O-] ZINC000008918940 554815800 /nfs/dbraw/zinc/81/58/00/554815800.db2.gz AUOUQWZEHIRRFE-UHFFFAOYSA-N 0 0 480.929 6.181 50 5 JKBARN O=[N+]([O-])c1ccccc1N[C@@H](c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000008932186 554826280 /nfs/dbraw/zinc/82/62/80/554826280.db2.gz WDSSYUJOPPDESE-RUZDIDTESA-N 0 0 460.426 7.057 50 5 JKBARN COc1ccc(/N=c2\oc3ccc([N+](=O)[O-])cc3cc2C(=O)Nc2ccccc2Br)cc1 ZINC000008959148 554837185 /nfs/dbraw/zinc/83/71/85/554837185.db2.gz LYYCKDTZHSWKAB-BZZOAKBMSA-N 0 0 494.301 5.597 50 5 JKBARN CCC(C)(C)[C@@H]1CCc2oc3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3c2C1 ZINC000008974213 554845805 /nfs/dbraw/zinc/84/58/05/554845805.db2.gz OUFKNHCIQLVDCO-MRXNPFEDSA-N 0 0 456.564 5.991 50 5 JKBARN COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000008992633 554853265 /nfs/dbraw/zinc/85/32/65/554853265.db2.gz XLUOVFMTGTUWCU-UHFFFAOYSA-N 0 0 458.474 5.257 50 5 JKBARN O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000008993268 554853697 /nfs/dbraw/zinc/85/36/97/554853697.db2.gz WGZKPUFOLZSVNO-UHFFFAOYSA-N 0 0 462.893 5.902 50 5 JKBARN O=[N+]([O-])c1cc(Nc2cc(Nc3cccc(O)c3)c3nonc3c2[N+](=O)[O-])c(Cl)cc1Cl ZINC000009008444 554862776 /nfs/dbraw/zinc/86/27/76/554862776.db2.gz IQZHWAANYJHCDY-UHFFFAOYSA-N 0 0 477.220 5.539 50 5 JKBARN Cc1ccc([N+](=O)[O-])cc1-c1[nH]c(-c2ccc(F)c(Br)c2)nc1-c1ccccc1 ZINC000009015287 554865696 /nfs/dbraw/zinc/86/56/96/554865696.db2.gz YWJSFAGBYLVSGA-UHFFFAOYSA-N 0 0 452.283 6.529 50 5 JKBARN CSc1ccc([C@@H]2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)cc1 ZINC000009015628 554865796 /nfs/dbraw/zinc/86/57/96/554865796.db2.gz WIEPPZOHANJRBY-HSZRJFAPSA-N 0 0 496.552 6.052 50 5 JKBARN COCCCn1cc(OC(=O)c2cccs2)c2c3nc4ccccc4n3c(-c3cccs3)nc21 ZINC000009015768 554866026 /nfs/dbraw/zinc/86/60/26/554866026.db2.gz WBOFHCWETYSZDQ-UHFFFAOYSA-N 0 0 488.594 5.883 50 5 JKBARN COc1ccc([C@H](Nc2ccc([N+](=O)[O-])cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 ZINC000009034184 554868754 /nfs/dbraw/zinc/86/87/54/554868754.db2.gz VSBLGSOQGRXXQX-AREMUKBSSA-N 0 0 490.452 7.065 50 5 JKBARN CCC1=NN(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000009075426 554886686 /nfs/dbraw/zinc/88/66/86/554886686.db2.gz CFXJCALTKUICOP-RUZDIDTESA-N 0 0 471.542 5.495 50 5 JKBARN O=[N+]([O-])c1ccc(NP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)c(Br)c1 ZINC000009086862 554888996 /nfs/dbraw/zinc/88/89/96/554888996.db2.gz YXTYJLUEFAMJEO-UHFFFAOYSA-N 0 0 483.258 7.075 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nc3ccccc3c(Nc3ccc(I)cc3)n2)cc1 ZINC000009088293 554889917 /nfs/dbraw/zinc/88/99/17/554889917.db2.gz BTIYNEOXFGOBTA-UHFFFAOYSA-N 0 0 468.254 5.553 50 5 JKBARN CCCCn1cc(OC(=O)c2ccccc2)c2c3nc4ccccc4n3c(-c3ccccc3)nc21 ZINC000009108672 554897501 /nfs/dbraw/zinc/89/75/01/554897501.db2.gz DJFSFBBNFWUFIY-UHFFFAOYSA-N 0 0 460.537 6.524 50 5 JKBARN CCCC(=O)Oc1cn(-c2ccc3c(c2)OCO3)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009124368 554915529 /nfs/dbraw/zinc/91/55/29/554915529.db2.gz XCKQAZYEDVFVKL-UHFFFAOYSA-N 0 0 456.502 5.213 50 5 JKBARN O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1c1nc2ccccc2s1 ZINC000009186979 554959076 /nfs/dbraw/zinc/95/90/76/554959076.db2.gz FYNSJPUCSWZTHT-FQEVSTJZSA-N 0 0 455.451 5.061 50 5 JKBARN O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 ZINC000009186753 554959137 /nfs/dbraw/zinc/95/91/37/554959137.db2.gz YMQWLNWDWMKZQQ-UHFFFAOYSA-N 0 0 486.906 5.101 50 5 JKBARN Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4sc5c(cccc5[N+](=O)[O-])c4Cl)c3)oc2c1 ZINC000009190343 554962245 /nfs/dbraw/zinc/96/22/45/554962245.db2.gz SLVAKXNDPQLXEA-UHFFFAOYSA-N 0 0 498.347 7.485 50 5 JKBARN O=C(Nc1cccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1)c1cccs1 ZINC000009190287 554962251 /nfs/dbraw/zinc/96/22/51/554962251.db2.gz REJKPQAOCBGQOK-UHFFFAOYSA-N 0 0 450.520 5.151 50 5 JKBARN CC(C)Oc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)c4ccccc4)c3)CC2)c1 ZINC000009193687 554967703 /nfs/dbraw/zinc/96/77/03/554967703.db2.gz VVKUWVQIYWBNKH-NRFANRHFSA-N 0 0 488.588 5.518 50 5 JKBARN C[C@@H](Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F ZINC000009219732 554988457 /nfs/dbraw/zinc/98/84/57/554988457.db2.gz AVFVKTSIYGUCOC-OAHLLOKOSA-N 0 0 493.536 5.077 50 5 JKBARN O=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1nc2ccccc2c2ccccc12 ZINC000009224219 554995652 /nfs/dbraw/zinc/99/56/52/554995652.db2.gz RUDUUUHTCBZXFS-UHFFFAOYSA-N 0 0 460.942 5.729 50 5 JKBARN O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000009232810 555005255 /nfs/dbraw/zinc/00/52/55/555005255.db2.gz NRHBPJBZYFRPCH-LPYMAVHISA-N 0 0 480.929 6.064 50 5 JKBARN O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000009232785 555005272 /nfs/dbraw/zinc/00/52/72/555005272.db2.gz FJJFBJANSSBHNQ-LPYMAVHISA-N 0 0 480.929 6.064 50 5 JKBARN Cc1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4F)C3=O)o2)cc([N+](=O)[O-])c1C ZINC000009233992 555007236 /nfs/dbraw/zinc/00/72/36/555007236.db2.gz GOYKYVKAWPESCK-SRZZPIQSSA-N 0 0 452.463 5.847 50 5 JKBARN CCOc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000009235645 555009608 /nfs/dbraw/zinc/00/96/08/555009608.db2.gz UAZUAMVMZIMHHI-DHZHZOJOSA-N 0 0 451.479 5.095 50 5 JKBARN O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000009235659 555009694 /nfs/dbraw/zinc/00/96/94/555009694.db2.gz AHVOXOKVXHOILZ-UHFFFAOYSA-N 0 0 479.949 5.151 50 5 JKBARN Cc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3o2)cc1C ZINC000009242567 555017365 /nfs/dbraw/zinc/01/73/65/555017365.db2.gz GWTYASHSGQWRCS-UHFFFAOYSA-N 0 0 453.454 6.532 50 5 JKBARN CCCC(=O)Oc1cn(CCc2ccc(OC)cc2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009242729 555017403 /nfs/dbraw/zinc/01/74/03/555017403.db2.gz IPCUWWQHUBXZSQ-UHFFFAOYSA-N 0 0 470.573 5.747 50 5 JKBARN CCCCCC(=O)Oc1cn(CCOC)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009243084 555017987 /nfs/dbraw/zinc/01/79/87/555017987.db2.gz ALAQDOWWRZHSAR-UHFFFAOYSA-N 0 0 450.583 5.702 50 5 JKBARN CC(C)C(=O)Oc1cn(-c2ccc(Br)cc2)c2nc(C(C)C)n3c4ccccc4nc3c12 ZINC000009243278 555018249 /nfs/dbraw/zinc/01/82/49/555018249.db2.gz NENXQRMIUJTXPG-UHFFFAOYSA-N 0 0 491.389 6.274 50 5 JKBARN CCCCC(=O)Oc1cn(Cc2ccccc2OC)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009243300 555018251 /nfs/dbraw/zinc/01/82/51/555018251.db2.gz ZUJIAMZRMAEMJZ-UHFFFAOYSA-N 0 0 484.600 6.332 50 5 JKBARN CCCC(=O)Oc1cn(CCc2ccccc2F)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009243434 555018508 /nfs/dbraw/zinc/01/85/08/555018508.db2.gz SSGMNFISZYQVGE-UHFFFAOYSA-N 0 0 458.537 5.877 50 5 JKBARN CCCC(=O)Oc1cn(-c2ccc(Br)cc2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009243770 555018750 /nfs/dbraw/zinc/01/87/50/555018750.db2.gz OCUMTILOCDRGFX-UHFFFAOYSA-N 0 0 491.389 6.247 50 5 JKBARN CCCC(=O)Oc1cn(-c2cccc(Br)c2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009243758 555018895 /nfs/dbraw/zinc/01/88/95/555018895.db2.gz IASUWDNXFVDPGF-UHFFFAOYSA-N 0 0 491.389 6.247 50 5 JKBARN C[C@@H](OC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009245036 555020698 /nfs/dbraw/zinc/02/06/98/555020698.db2.gz OHALFYKBEXUJOA-CYBMUJFWSA-N 0 0 499.401 5.606 50 5 JKBARN O=C(NCc1cccc(C(F)(F)F)c1)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000009254869 555030788 /nfs/dbraw/zinc/03/07/88/555030788.db2.gz ZALDHBHKLVUROV-UHFFFAOYSA-N 0 0 477.826 5.449 50 5 JKBARN O=C1NC(=Cc2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1 ZINC000009260704 555035498 /nfs/dbraw/zinc/03/54/98/555035498.db2.gz YKMZTYWDHHRYLL-DEDYPNTBSA-N 0 0 494.301 5.034 50 5 JKBARN Cc1[nH]nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)c1Oc1ccccc1Br ZINC000009282191 555051864 /nfs/dbraw/zinc/05/18/64/555051864.db2.gz GZVCJDDNBSBXHR-UHFFFAOYSA-N 0 0 496.317 6.133 50 5 JKBARN COc1ccc(-c2c(C)[nH]nc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)cc1OC ZINC000009282554 555052207 /nfs/dbraw/zinc/05/22/07/555052207.db2.gz PZJFLLAYJOBMLH-UHFFFAOYSA-N 0 0 461.474 5.262 50 5 JKBARN O=C(COC(=O)CSCc1ccc(Cl)c(Cl)c1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009284394 555057447 /nfs/dbraw/zinc/05/74/47/555057447.db2.gz AUHMOGOFCTXJCV-UHFFFAOYSA-N 0 0 497.278 5.336 50 5 JKBARN C[C@H]1CCc2c(sc3c2c2ncnn2c2nnc(SCc4ccc(Br)cc4)n32)C1 ZINC000009291797 555066608 /nfs/dbraw/zinc/06/66/08/555066608.db2.gz DCHUVENZSYQQQH-NSHDSACASA-N 0 0 485.436 5.166 50 5 JKBARN CCCC(=O)Oc1cn(-c2ccc(OC)c(Cl)c2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009293057 555068060 /nfs/dbraw/zinc/06/80/60/555068060.db2.gz AHGSWEJEKSTHFK-UHFFFAOYSA-N 0 0 476.964 6.146 50 5 JKBARN CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000009296042 555072385 /nfs/dbraw/zinc/07/23/85/555072385.db2.gz VSISQKGZUFZKFH-IWIPYMOSSA-N 0 0 468.538 5.202 50 5 JKBARN CCCCn1cc(OC(=O)c2ccc(F)cc2)c2c3nc4ccccc4n3c(-c3ccc(F)cc3)nc21 ZINC000009308241 555081983 /nfs/dbraw/zinc/08/19/83/555081983.db2.gz GTOCPUDPVLGCJI-UHFFFAOYSA-N 0 0 496.517 6.802 50 5 JKBARN CCN(CC)S(=O)(=O)c1ccc(Oc2nc(-c3ccccc3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000009316202 555091402 /nfs/dbraw/zinc/09/14/02/555091402.db2.gz YFWSMUUDHPTHAS-UHFFFAOYSA-N 0 0 478.530 5.028 50 5 JKBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000009328884 555099665 /nfs/dbraw/zinc/09/96/65/555099665.db2.gz BIKYLZKGRPITPY-UHFFFAOYSA-N 0 0 454.895 5.648 50 5 JKBARN C[C@H](c1nnc(SCc2cc(=O)oc3ccc4ccccc4c23)n1-c1ccccc1)N1CCCCC1 ZINC000009338644 555107147 /nfs/dbraw/zinc/10/71/47/555107147.db2.gz QAJYUFLAQXVNKP-HXUWFJFHSA-N 0 0 496.636 6.366 50 5 JKBARN CCOC(=O)c1sc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)nc1-c1ccccc1 ZINC000009367869 555130497 /nfs/dbraw/zinc/13/04/97/555130497.db2.gz HWRCNZBSEOECNI-UHFFFAOYSA-N 0 0 453.501 5.362 50 5 JKBARN O=C(Nc1nc(-c2ccc(Br)s2)cs1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000009367851 555130532 /nfs/dbraw/zinc/13/05/32/555130532.db2.gz LQCJINRTCBOYFQ-UHFFFAOYSA-N 0 0 466.363 6.009 50 5 JKBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1 ZINC000009371605 555133644 /nfs/dbraw/zinc/13/36/44/555133644.db2.gz BAUFZMKZCRYRIK-UHFFFAOYSA-N 0 0 482.452 5.675 50 5 JKBARN Cc1cc(Br)cc2c(C(=O)Nc3ccc([N+](=O)[O-])cc3)cc(-c3ccc(Cl)cc3)nc12 ZINC000009371784 555133878 /nfs/dbraw/zinc/13/38/78/555133878.db2.gz HKRFIRAUUKURTI-UHFFFAOYSA-N 0 0 496.748 6.787 50 5 JKBARN O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000009372399 555134219 /nfs/dbraw/zinc/13/42/19/555134219.db2.gz AQFUPOJYQSOGEX-UHFFFAOYSA-N 0 0 496.523 5.070 50 5 JKBARN Clc1cccc(-c2[nH]c(-c3c4ccccc4c(Cl)c4ccccc43)nc2-c2ccccc2)c1Cl ZINC000009375171 555136247 /nfs/dbraw/zinc/13/62/47/555136247.db2.gz JONMFNMWKHVSRP-UHFFFAOYSA-N 0 0 499.828 9.677 50 5 JKBARN CC(C)c1nnc(Sc2ccc(C(=O)Nc3ccc4ccccc4c3)cc2[N+](=O)[O-])n1C1CC1 ZINC000009377841 555139498 /nfs/dbraw/zinc/13/94/98/555139498.db2.gz AEXBPVQNCUQGBC-UHFFFAOYSA-N 0 0 473.558 6.201 50 5 JKBARN CC(=O)c1ccc(Sc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000009379235 555141237 /nfs/dbraw/zinc/14/12/37/555141237.db2.gz BTZDHKAEEWDVKF-OAQYLSRUSA-N 0 0 474.498 5.042 50 5 JKBARN CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000009390937 555153016 /nfs/dbraw/zinc/15/30/16/555153016.db2.gz MFGHIHGTOFCRHM-UHFFFAOYSA-N 0 0 483.638 5.111 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1ccc(C(C)C)cc1)N(C(=O)c1ccccc1[N+](=O)[O-])CC2 ZINC000009391342 555154357 /nfs/dbraw/zinc/15/43/57/555154357.db2.gz VQXLHMYYSCMOTR-VWLOTQADSA-N 0 0 490.556 5.554 50 5 JKBARN CC[C@H](C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009391366 555154577 /nfs/dbraw/zinc/15/45/77/555154577.db2.gz FGZCBBLIVQSFTQ-ZCYQVOJMSA-N 0 0 490.556 5.311 50 5 JKBARN O=C(NCCn1cc(SCc2ccc([N+](=O)[O-])cc2)c2ccccc21)c1ccc(Cl)cc1 ZINC000009391880 555155946 /nfs/dbraw/zinc/15/59/46/555155946.db2.gz YEKGBLLCRWDUQL-UHFFFAOYSA-N 0 0 465.962 5.925 50 5 JKBARN O=C(NCCn1cc(SCc2ccc([N+](=O)[O-])cc2)c2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000009391899 555156287 /nfs/dbraw/zinc/15/62/87/555156287.db2.gz DWYGEUUANVYTKC-UHFFFAOYSA-N 0 0 476.514 5.180 50 5 JKBARN O=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1cccc([N+](=O)[O-])c1 ZINC000009404450 555162655 /nfs/dbraw/zinc/16/26/55/555162655.db2.gz VVVKBAUOCZOLOF-UHFFFAOYSA-N 0 0 458.499 5.572 50 5 JKBARN COc1cc([C@H](C[N+](=O)[O-])c2c3ccccc3[nH]c2-c2ccc(Cl)cc2)cc(OC)c1OC ZINC000009404644 555163102 /nfs/dbraw/zinc/16/31/02/555163102.db2.gz ZQZCSTCVESRLMW-IBGZPJMESA-N 0 0 466.921 5.923 50 5 JKBARN O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000009404721 555163352 /nfs/dbraw/zinc/16/33/52/555163352.db2.gz ZTDDHHFRHWDQSR-UHFFFAOYSA-N 0 0 465.560 5.571 50 5 JKBARN O=C(N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21)c1ccccc1)OCc1ccccc1 ZINC000009424091 555188592 /nfs/dbraw/zinc/18/85/92/555188592.db2.gz FLYQXJXOJAQPDY-AREMUKBSSA-N 0 0 479.488 5.519 50 5 JKBARN O=[N+]([O-])c1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3)cc2)c1 ZINC000009426041 555190760 /nfs/dbraw/zinc/19/07/60/555190760.db2.gz UUTJLOUBGDPHBJ-UHFFFAOYSA-N 0 0 492.465 5.920 50 5 JKBARN CC(C)CC(=O)Oc1cn(Cc2ccc(Cl)cc2)c2nc(CC(C)C)n3c4ccccc4nc3c12 ZINC000009446246 555219407 /nfs/dbraw/zinc/21/94/07/555219407.db2.gz LQYMHDVKUZDEOV-UHFFFAOYSA-N 0 0 489.019 6.689 50 5 JKBARN CCCC(=O)Oc1cn(-c2cc(OC)cc(OC)c2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009446516 555219581 /nfs/dbraw/zinc/21/95/81/555219581.db2.gz VRRZKEMFYRGYTC-UHFFFAOYSA-N 0 0 472.545 5.502 50 5 JKBARN CCCOc1ccc([C@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009449606 555222373 /nfs/dbraw/zinc/22/23/73/555222373.db2.gz SLOGCRBNOJWPLA-VWLOTQADSA-N 0 0 496.519 5.790 50 5 JKBARN COc1ccc(-c2nc3c(c4nc5ccccc5n42)c(=O)c(C)nn3-c2ccc(Cl)cc2)cc1 ZINC000009449727 555222595 /nfs/dbraw/zinc/22/25/95/555222595.db2.gz ZWGXVZSHKQXJAC-UHFFFAOYSA-N 0 0 467.916 5.219 50 5 JKBARN CC(C)c1nc2sc3c(ncn4c(SCCc5ccccc5)nnc34)c2c2c1CCCC2 ZINC000009461513 555229299 /nfs/dbraw/zinc/22/92/99/555229299.db2.gz UAUQLPLGQDODRV-UHFFFAOYSA-N 0 0 459.644 6.224 50 5 JKBARN O=C(CSc1nnc2c3sc4nc(-c5ccccc5)c5c(c4c3ncn12)CCC5)c1ccccc1 ZINC000009461765 555229920 /nfs/dbraw/zinc/22/99/20/555229920.db2.gz YFPKUJTZCVPHQQ-UHFFFAOYSA-N 0 0 493.617 6.018 50 5 JKBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3-c3ccc(F)c(Cl)c3)c2=O)cc1 ZINC000009462052 555230698 /nfs/dbraw/zinc/23/06/98/555230698.db2.gz OLWFKPZNQYZUJV-UHFFFAOYSA-N 0 0 483.934 5.741 50 5 JKBARN COc1cc(OC)cc(-n2c3ncn(Cc4ccc(Cl)cc4)c(=O)c3c3nc4ccccc4nc32)c1 ZINC000009462369 555231204 /nfs/dbraw/zinc/23/12/04/555231204.db2.gz ZOGPDIBSGDMMMG-UHFFFAOYSA-N 0 0 497.942 5.003 50 5 JKBARN Cc1ccc(OCc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)c([N+](=O)[O-])n1 ZINC000009469711 555252598 /nfs/dbraw/zinc/25/25/98/555252598.db2.gz HGMDIJFHSKKQHZ-OAQYLSRUSA-N 0 0 457.280 5.248 50 5 JKBARN CC(C)N(Cc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Cn1c(-c2ccccc2)cc2ccccc21 ZINC000009469898 555253136 /nfs/dbraw/zinc/25/31/36/555253136.db2.gz KHKWXRVODCFRGF-UHFFFAOYSA-N 0 0 495.539 5.704 50 5 JKBARN CCOC(=O)CSc1nc2c(sc(=S)n2-c2cccc(OC)c2)c2nc3ccccc3n21 ZINC000009474078 555256301 /nfs/dbraw/zinc/25/63/01/555256301.db2.gz NIVBVOSODCZTSS-UHFFFAOYSA-N 0 0 482.612 5.281 50 5 JKBARN Cc1ccccc1-n1c2nc(SCC(=O)C(C)(C)C)n3c4ccccc4nc3c2sc1=S ZINC000009474141 555256584 /nfs/dbraw/zinc/25/65/84/555256584.db2.gz UWQUUQYNLOCWCP-UHFFFAOYSA-N 0 0 478.668 6.633 50 5 JKBARN COc1cccc([C@H]2c3c(oc4ccc5ccccc5c4c3=O)C(=O)N2c2cc(C)on2)c1OC ZINC000009487126 555262858 /nfs/dbraw/zinc/26/28/58/555262858.db2.gz CLDDLZOSJRQMGV-QHCPKHFHSA-N 0 0 468.465 5.010 50 5 JKBARN COc1ccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2C2CCCCC2)cc1 ZINC000009491427 555268948 /nfs/dbraw/zinc/26/89/48/555268948.db2.gz NBDYUPXATMQJAU-UHFFFAOYSA-N 0 0 452.536 5.342 50 5 JKBARN Cc1csc(Sc2ccc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)cc2[N+](=O)[O-])n1 ZINC000009508368 555294686 /nfs/dbraw/zinc/29/46/86/555294686.db2.gz ZZQSWCPGJSTIPE-HNNXBMFYSA-N 0 0 465.560 5.188 50 5 JKBARN O=C(Nc1ccc(F)c(Cl)c1)c1oc2ccccc2c1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009518378 555313124 /nfs/dbraw/zinc/31/31/24/555313124.db2.gz OWGLXHVGAZNMOP-UHFFFAOYSA-N 0 0 453.813 5.638 50 5 JKBARN O=C(Nc1ccc(OC(F)(F)F)cc1)c1oc2ccccc2c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009518366 555313168 /nfs/dbraw/zinc/31/31/68/555313168.db2.gz IYPWICUPYWGFEX-UHFFFAOYSA-N 0 0 485.374 5.744 50 5 JKBARN Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CSc3ccc([N+](=O)[O-])cc3)c2)c(C)c1 ZINC000009540073 555332581 /nfs/dbraw/zinc/33/25/81/555332581.db2.gz LYOPUQMQAZIRNH-UHFFFAOYSA-N 0 0 485.587 5.052 50 5 JKBARN CC(C)c1nc2sc3c(ncn4c(SCc5ccc(Cl)cc5)nnc34)c2c2c1CCCC2 ZINC000009541762 555334356 /nfs/dbraw/zinc/33/43/56/555334356.db2.gz APJFQDHATNSJKE-UHFFFAOYSA-N 0 0 480.062 6.835 50 5 JKBARN COc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@H]2C)c(C)cc1[N+](=O)[O-] ZINC000009544897 555337160 /nfs/dbraw/zinc/33/71/60/555337160.db2.gz IBXSDYQJZRAANO-BEFAXECRSA-N 0 0 496.593 5.047 50 5 JKBARN C[C@H](Sc1nnc(-c2ccccc2F)n1C1CCCCC1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000013141223 555338490 /nfs/dbraw/zinc/33/84/90/555338490.db2.gz CXHGXVDTJGXPFF-HNNXBMFYSA-N 0 0 469.542 5.617 50 5 JKBARN Cc1ccc2nc(-c3cccc(NC(=S)NC(=O)C=Cc4cccc([N+](=O)[O-])c4)c3)oc2c1 ZINC000009635859 555343544 /nfs/dbraw/zinc/34/35/44/555343544.db2.gz HSXUOVGNPXOXNI-PKNBQFBNSA-N 0 0 458.499 5.238 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nc(-c3cccc(Cl)c3)nc2N1 ZINC000009637925 555345924 /nfs/dbraw/zinc/34/59/24/555345924.db2.gz BVRANQNTKHOVMY-QFIPXVFZSA-N 0 0 486.919 5.434 50 5 JKBARN COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(C)cc3)nn2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000009638076 555346413 /nfs/dbraw/zinc/34/64/13/555346413.db2.gz HOPFMQIXXSCSBB-DEOSSOPVSA-N 0 0 496.527 5.098 50 5 JKBARN CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000009553684 555350078 /nfs/dbraw/zinc/35/00/78/555350078.db2.gz ARKVFMDAGXQNMH-HSZRJFAPSA-N 0 0 459.498 5.193 50 5 JKBARN COc1cccc(N(C(=O)COc2cc(C)cc(C)c2)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000013149213 555351922 /nfs/dbraw/zinc/35/19/22/555351922.db2.gz FDKYYNOSJSJKHS-UHFFFAOYSA-N 0 0 489.553 6.087 50 5 JKBARN C[C@@H](OC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000013163285 555360718 /nfs/dbraw/zinc/36/07/18/555360718.db2.gz SETSMJBACWURFQ-CHWSQXEVSA-N 0 0 489.450 5.404 50 5 JKBARN O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000009659447 555363126 /nfs/dbraw/zinc/36/31/26/555363126.db2.gz WUABSVYRVBGQJK-UHFFFAOYSA-N 0 0 477.545 7.305 50 5 JKBARN Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)nc3ccccc3c2=O)cc1 ZINC000009662516 555368358 /nfs/dbraw/zinc/36/83/58/555368358.db2.gz GUQNAMNUPWFQDU-HNNXBMFYSA-N 0 0 494.960 5.375 50 5 JKBARN COc1cccc(-c2nc(C)c(-c3ccc(SCc4cccc([N+](=O)[O-])c4)nn3)s2)c1 ZINC000009578015 555378077 /nfs/dbraw/zinc/37/80/77/555378077.db2.gz HUWUUXAAKYCWOF-UHFFFAOYSA-N 0 0 450.545 5.785 50 5 JKBARN Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)Nc2ccccc2[N+](=O)[O-])nn1 ZINC000009578228 555378604 /nfs/dbraw/zinc/37/86/04/555378604.db2.gz YYGJYFASFBVZFW-UHFFFAOYSA-N 0 0 481.534 5.354 50 5 JKBARN Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nn1 ZINC000009578241 555378908 /nfs/dbraw/zinc/37/89/08/555378908.db2.gz DOMQBSZURYDFCU-UHFFFAOYSA-N 0 0 499.524 5.493 50 5 JKBARN O=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009579857 555384307 /nfs/dbraw/zinc/38/43/07/555384307.db2.gz WTKGBIXVNPZYSS-UHFFFAOYSA-N 0 0 458.801 5.277 50 5 JKBARN Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)oc2c(C)c1 ZINC000013361980 555387591 /nfs/dbraw/zinc/38/75/91/555387591.db2.gz JKBMGHQGCAIQKF-UHFFFAOYSA-N 0 0 467.481 6.841 50 5 JKBARN O=C(c1ccccc1)c1ccc(N2CCC[C@@H](c3nnc4ccc(C(F)(F)F)cn43)C2)c([N+](=O)[O-])c1 ZINC000009670642 555387822 /nfs/dbraw/zinc/38/78/22/555387822.db2.gz ZAGCNLLJCOGPGA-GOSISDBHSA-N 0 0 495.461 5.271 50 5 JKBARN COc1ccccc1NC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c1CC[C@@H](C)C2 ZINC000013382082 555393471 /nfs/dbraw/zinc/39/34/71/555393471.db2.gz RNKPBNHYRZASQB-CYBMUJFWSA-N 0 0 499.976 5.948 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 ZINC000013382024 555393574 /nfs/dbraw/zinc/39/35/74/555393574.db2.gz SFAWAFKGFXRHKS-RBBKRZOGSA-N 0 0 468.282 5.739 50 5 JKBARN O=[N+]([O-])c1cccc(-c2cc(C3CCN(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)[nH]n2)c1 ZINC000013398375 555395224 /nfs/dbraw/zinc/39/52/24/555395224.db2.gz ANLKTRTXQJHMHV-UHFFFAOYSA-N 0 0 498.427 6.402 50 5 JKBARN Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C ZINC000009673307 555396874 /nfs/dbraw/zinc/39/68/74/555396874.db2.gz QTZCIXGMWAAWGN-UHFFFAOYSA-N 0 0 499.786 5.340 50 5 JKBARN C[C@@H]1CN(c2ccc(Oc3nc4c(cc(Cl)cc4Cl)s3)c([N+](=O)[O-])c2)C[C@H](C)O1 ZINC000013463990 555401265 /nfs/dbraw/zinc/40/12/65/555401265.db2.gz XALLJHVUHMNBDD-PHIMTYICSA-N 0 0 454.335 5.917 50 5 JKBARN C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000009589039 555401780 /nfs/dbraw/zinc/40/17/80/555401780.db2.gz QMODTSBYGHXEJC-GFCCVEGCSA-N 0 0 498.615 5.493 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN(c3nc4ccccc4c(NCCc4c[nH]c5ccccc45)n3)CC2)cc1 ZINC000009679413 555406389 /nfs/dbraw/zinc/40/63/89/555406389.db2.gz MTMLPIXJDXLJLL-UHFFFAOYSA-N 0 0 493.571 5.001 50 5 JKBARN COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1cc([N+](=O)[O-])ccc1Cl)oc1ccccc12 ZINC000009691208 555418213 /nfs/dbraw/zinc/41/82/13/555418213.db2.gz WZUMMUGNXVCKKD-GFCCVEGCSA-N 0 0 468.849 5.340 50 5 JKBARN CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)c4ccccc4)c3)CC2)cc1 ZINC000009601669 555426744 /nfs/dbraw/zinc/42/67/44/555426744.db2.gz FICIBXZUUOLRSQ-HXUWFJFHSA-N 0 0 474.561 5.129 50 5 JKBARN O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009703786 555428931 /nfs/dbraw/zinc/42/89/31/555428931.db2.gz MRYQKBLFIHWWLB-UHFFFAOYSA-N 0 0 473.433 5.079 50 5 JKBARN O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc21)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009715927 555448569 /nfs/dbraw/zinc/44/85/69/555448569.db2.gz SXWBJKOVRSCVOF-UHFFFAOYSA-N 0 0 467.890 5.320 50 5 JKBARN C[C@@H](Nc1cc(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009720470 555451946 /nfs/dbraw/zinc/45/19/46/555451946.db2.gz BUWNINVOIAVDKJ-CBHXRGPZSA-N 0 0 490.991 5.783 50 5 JKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000009720434 555451949 /nfs/dbraw/zinc/45/19/49/555451949.db2.gz JMGNUSVWCVKFEV-QPUVPPAHSA-N 0 0 488.632 5.574 50 5 JKBARN CCCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1 ZINC000009720998 555452765 /nfs/dbraw/zinc/45/27/65/555452765.db2.gz LFFTZOZCAFHHME-UHFFFAOYSA-N 0 0 488.588 5.348 50 5 JKBARN COc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])n2C2CCCCC2)cc1 ZINC000009631849 555461676 /nfs/dbraw/zinc/46/16/76/555461676.db2.gz METVTWYUXWIPIP-UHFFFAOYSA-N 0 0 485.541 5.237 50 5 JKBARN C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)c3ccc(Cl)c(Cl)c3)cc2[N+](=O)[O-])C1 ZINC000013525325 555487079 /nfs/dbraw/zinc/48/70/79/555487079.db2.gz AHKFDJHLDZNGGD-ZIAGYGMSSA-N 0 0 465.333 5.424 50 5 JKBARN O=C1c2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)[C@@H](c2ccccc2F)N1Cc1ccccc1 ZINC000009762344 555487474 /nfs/dbraw/zinc/48/74/74/555487474.db2.gz JUMWUIIJPQKXEK-HHHXNRCGSA-N 0 0 467.500 6.095 50 5 JKBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2cccc(Oc3ccc(Cl)cc3)c2)NC(=O)N1 ZINC000013527474 555487796 /nfs/dbraw/zinc/48/77/96/555487796.db2.gz WYHXDVJEDHAGDN-QFIPXVFZSA-N 0 0 478.892 5.307 50 5 JKBARN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000013576410 555515573 /nfs/dbraw/zinc/51/55/73/555515573.db2.gz XVNLDAHYGUOZCH-YOMUGFJLSA-N 0 0 450.491 5.013 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nnc(SCc3ccccc3Br)n2-c2ccccc2)cc1 ZINC000009805605 555517862 /nfs/dbraw/zinc/51/78/62/555517862.db2.gz WAEMENUXMLZPTO-UHFFFAOYSA-N 0 0 467.348 5.897 50 5 JKBARN COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1OC ZINC000013590143 555524563 /nfs/dbraw/zinc/52/45/63/555524563.db2.gz GZRYBMKPYOPVQA-HXUWFJFHSA-N 0 0 492.582 6.153 50 5 JKBARN COc1cccc2sc(N(Cc3cccnc3)C(=O)c3cc(Cl)ccc3[N+](=O)[O-])nc21 ZINC000009829705 555528169 /nfs/dbraw/zinc/52/81/69/555528169.db2.gz ORAFBNZNVSDRCY-UHFFFAOYSA-N 0 0 454.895 5.109 50 5 JKBARN O=[N+]([O-])c1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21 ZINC000019893511 555531535 /nfs/dbraw/zinc/53/15/35/555531535.db2.gz YGRADYFXXMCYCL-IFMALSPDSA-N 0 0 484.737 6.253 50 5 JKBARN Cc1cc2nc(-c3cccc(NC(=O)c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)c3)oc2c(C)c1 ZINC000013608724 555532254 /nfs/dbraw/zinc/53/22/54/555532254.db2.gz NENUQEKLLBPUHM-UHFFFAOYSA-N 0 0 484.556 6.508 50 5 JKBARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1CCc1c2ccccc2nc2ccccc21 ZINC000019908329 555536467 /nfs/dbraw/zinc/53/64/67/555536467.db2.gz BBINWDOAYVTYBQ-UHFFFAOYSA-N 0 0 458.558 5.214 50 5 JKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN21 ZINC000013616666 555536619 /nfs/dbraw/zinc/53/66/19/555536619.db2.gz YYUUUJJIJKUMGQ-NQIIRXRSSA-N 0 0 470.348 5.835 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000019912357 555538289 /nfs/dbraw/zinc/53/82/89/555538289.db2.gz NGEFEWFZSOFQTB-JTHBVZDNSA-N 0 0 470.312 6.153 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cc(Br)cc(Cc2ccccc2)c1O ZINC000019912139 555538346 /nfs/dbraw/zinc/53/83/46/555538346.db2.gz PWQMUPLUTBLSDA-UHFFFAOYSA-N 0 0 461.699 5.559 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)s4)=NN32)c1 ZINC000019928175 555543167 /nfs/dbraw/zinc/54/31/67/555543167.db2.gz BXVYGIKGMSXGNQ-OXQOHEQNSA-N 0 0 456.321 5.661 50 5 JKBARN CCOc1ccccc1[C@@H]1N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1ccccc1 ZINC000009847161 555547628 /nfs/dbraw/zinc/54/76/28/555547628.db2.gz OHMUBFMYNMYPJM-GDLZYMKVSA-N 0 0 493.563 6.355 50 5 JKBARN Cc1onc(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c1COc1ccc([N+](=O)[O-])cc1 ZINC000013641598 555547871 /nfs/dbraw/zinc/54/78/71/555547871.db2.gz IXIWSDAYKYGPAI-UHFFFAOYSA-N 0 0 494.573 5.647 50 5 JKBARN COc1ccccc1OCc1ccc(-c2nc3c4sc5nc(C)cc(C)c5c4ncn3n2)cc1 ZINC000013643667 555548728 /nfs/dbraw/zinc/54/87/28/555548728.db2.gz LYKLBXYMAOWPCO-UHFFFAOYSA-N 0 0 467.554 5.759 50 5 JKBARN Cc1ccc(OCc2ccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)cc2)c(C)c1 ZINC000013643725 555549015 /nfs/dbraw/zinc/54/90/15/555549015.db2.gz PYGWZXRXZRXSDF-UHFFFAOYSA-N 0 0 465.582 6.367 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccc(C(C)(C)C)cc4)o3)nc12 ZINC000013643713 555549042 /nfs/dbraw/zinc/54/90/42/555549042.db2.gz IWLQNSKADWUTMW-UHFFFAOYSA-N 0 0 483.597 6.641 50 5 JKBARN Cc1ccc([C@@H]2C[C@H]2c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)cc1 ZINC000013643789 555549045 /nfs/dbraw/zinc/54/90/45/555549045.db2.gz ZQSPYJRXUOHUDV-PKOBYXMFSA-N 0 0 483.547 7.071 50 5 JKBARN Cn1cc(-c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)c2ccccc21 ZINC000013643838 555549058 /nfs/dbraw/zinc/54/90/58/555549058.db2.gz WHIXVJJNLKGBOW-UHFFFAOYSA-N 0 0 482.519 6.651 50 5 JKBARN Cc1ccc([C@H]2C[C@@H]2c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)cc1 ZINC000013643786 555549074 /nfs/dbraw/zinc/54/90/74/555549074.db2.gz ZQSPYJRXUOHUDV-MJGOQNOKSA-N 0 0 483.547 7.071 50 5 JKBARN COc1cc(-c2nc3c4sc5nc(C(F)F)cc(C)c5c4ncn3n2)ccc1OC(F)F ZINC000013643769 555549099 /nfs/dbraw/zinc/54/90/99/555549099.db2.gz LSPGRXVLQLLJSB-UHFFFAOYSA-N 0 0 463.416 5.410 50 5 JKBARN FC(F)c1cc(-c2ccccc2)c2c(n1)sc1c2ncn2nc([C@H]3C[C@@H]3c3ccccc3)nc12 ZINC000013643880 555549266 /nfs/dbraw/zinc/54/92/66/555549266.db2.gz QTGREEYBPNWDAX-AEFFLSMTSA-N 0 0 469.520 6.763 50 5 JKBARN Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)c3)oc2c(C)c1 ZINC000009892088 555562948 /nfs/dbraw/zinc/56/29/48/555562948.db2.gz SQZJDTAWXVANCN-UHFFFAOYSA-N 0 0 474.542 5.763 50 5 JKBARN O=C(NC(=S)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1ccccc1[N+](=O)[O-] ZINC000009906588 555563620 /nfs/dbraw/zinc/56/36/20/555563620.db2.gz NVBSCWNTVVUNGA-UHFFFAOYSA-N 0 0 487.324 5.837 50 5 JKBARN Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4sc5ccccc5c4Cl)CC3)ccc2[N+](=O)[O-])n1 ZINC000009971795 555570129 /nfs/dbraw/zinc/57/01/29/555570129.db2.gz WVINHNIEBSEPBO-UHFFFAOYSA-N 0 0 495.992 5.228 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccccc1-c1nc2ccccc2s1 ZINC000009972115 555571141 /nfs/dbraw/zinc/57/11/41/555571141.db2.gz YMXXBDNZSNQHTL-JQIJEIRASA-N 0 0 467.506 6.783 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 ZINC000009972144 555571325 /nfs/dbraw/zinc/57/13/25/555571325.db2.gz QOTQPYWQLOYAEZ-FMIVXFBMSA-N 0 0 471.435 6.126 50 5 JKBARN Cc1ccc(NC(=O)Cn2c3ccccc3c(=O)c3ccc(Cl)cc32)c(Br)c1 ZINC000010012999 555593284 /nfs/dbraw/zinc/59/32/84/555593284.db2.gz GDQCEMZVQGTQBI-UHFFFAOYSA-N 0 0 455.739 5.518 50 5 JKBARN Cc1ccc(-c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4s3)o2)c([N+](=O)[O-])c1 ZINC000010035101 555602419 /nfs/dbraw/zinc/60/24/19/555602419.db2.gz YRMHPKRKUXOERH-UHFFFAOYSA-N 0 0 455.495 6.692 50 5 JKBARN Cc1ccc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)o2)c([N+](=O)[O-])c1 ZINC000010035122 555602854 /nfs/dbraw/zinc/60/28/54/555602854.db2.gz TVUFLUFIZIODEM-UHFFFAOYSA-N 0 0 475.423 5.271 50 5 JKBARN CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1 ZINC000010058992 555608651 /nfs/dbraw/zinc/60/86/51/555608651.db2.gz YCDZDIQXEWXQDV-YEJXKQKISA-N 0 0 451.548 6.496 50 5 JKBARN Cc1ccc(-c2ccc(C(=O)Nc3cc(-c4nc5ccccc5s4)ccc3C)o2)c([N+](=O)[O-])c1 ZINC000010059510 555610261 /nfs/dbraw/zinc/61/02/61/555610261.db2.gz FTJLFGJFFXFPLU-UHFFFAOYSA-N 0 0 469.522 7.001 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@H](c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 ZINC000010059811 555610753 /nfs/dbraw/zinc/61/07/53/555610753.db2.gz AITJYLDKSMIINP-YADHBBJMSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])N1c2ncnn2[C@H](c2ccc(Cl)cc2)C[C@@H]1c1ccccc1 ZINC000010060334 555612624 /nfs/dbraw/zinc/61/26/24/555612624.db2.gz VWNVFFXNPYVZBU-YADHBBJMSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)N1c2ncnn2[C@H](c2ccc(Cl)cc2)C[C@H]1c1ccccc1 ZINC000010060341 555612677 /nfs/dbraw/zinc/61/26/77/555612677.db2.gz VNGVGCJTQRKDPA-VXKWHMMOSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])N1c2ncnn2[C@H](c2ccccc2Cl)C[C@H]1c1ccccc1 ZINC000010060369 555612937 /nfs/dbraw/zinc/61/29/37/555612937.db2.gz XSBOXBSDUWJRTP-VXKWHMMOSA-N 0 0 459.893 5.221 50 5 JKBARN COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ncnn32)cc1 ZINC000010060357 555612946 /nfs/dbraw/zinc/61/29/46/555612946.db2.gz AYVHQCQJMSUCMJ-GOTSBHOMSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccc([C@H]2C[C@@H](c3ccccc3Cl)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010060374 555612956 /nfs/dbraw/zinc/61/29/56/555612956.db2.gz OOEIMQMERFZRNK-PKTZIBPZSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccccc1[C@H]1C[C@@H](c2ccc(Cl)cc2)N(C(=O)c2ccccc2[N+](=O)[O-])c2ncnn21 ZINC000010060446 555613457 /nfs/dbraw/zinc/61/34/57/555613457.db2.gz FXRGSFZDQVOLIL-FCHUYYIVSA-N 0 0 489.919 5.230 50 5 JKBARN Oc1c2c(c(O)n1-c1ccc(F)cc1)[C@H](c1c3ccccc3cc3ccccc31)N(c1ccccc1)O2 ZINC000013777770 555617476 /nfs/dbraw/zinc/61/74/76/555617476.db2.gz CFQJURVDZRPFOM-SSBOKUKZSA-N 0 0 488.518 6.183 50 5 JKBARN COc1c(Cl)cc(Cl)cc1[C@H](Nc1ccc([N+](=O)[O-])cc1)P1(=O)OCC(C)(C)CO1 ZINC000020059696 555622909 /nfs/dbraw/zinc/62/29/09/555622909.db2.gz PTFWCMVFFWOUJP-GOSISDBHSA-N 0 0 475.265 6.287 50 5 JKBARN CCOP(=O)(OCC)[C@H](Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)cc(Cl)c1OC ZINC000020059700 555622944 /nfs/dbraw/zinc/62/29/44/555622944.db2.gz SBXKDGNJANUNAF-SFHVURJKSA-N 0 0 463.254 6.287 50 5 JKBARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3CSCN3[C@@]23C(=O)Nc2ccc(C)cc23)cc1 ZINC000013817487 555629742 /nfs/dbraw/zinc/62/97/42/555629742.db2.gz QEKIEKMHKQUNFP-HQQJGFCBSA-N 0 0 499.592 5.030 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cnc(Nc2ccc(C)c(Cl)c2)c2ccccc12 ZINC000020104772 555637395 /nfs/dbraw/zinc/63/73/95/555637395.db2.gz NDTVBXLKKAIAOY-UHFFFAOYSA-N 0 0 462.893 6.109 50 5 JKBARN Cc1cc(Nc2cccc(C(F)(F)F)c2)cc2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12 ZINC000020105390 555638645 /nfs/dbraw/zinc/63/86/45/555638645.db2.gz HVXNDOQQFIHVBV-UHFFFAOYSA-N 0 0 499.876 7.725 50 5 JKBARN Cc1cc(Nc2cccc(C(F)(F)F)c2)cc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc12 ZINC000020105384 555638656 /nfs/dbraw/zinc/63/86/56/555638656.db2.gz YFETWITVHUHCCS-UHFFFAOYSA-N 0 0 499.876 7.725 50 5 JKBARN COc1cccc(/N=c2\oc3ccc([N+](=O)[O-])cc3cc2C(=O)Nc2cccc(Br)c2)c1 ZINC000013894525 555642132 /nfs/dbraw/zinc/64/21/32/555642132.db2.gz QOLZMTLNZBHRCO-RWEWTDSWSA-N 0 0 494.301 5.597 50 5 JKBARN CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N(C)Cc2ccccc2)cc1 ZINC000020108232 555642794 /nfs/dbraw/zinc/64/27/94/555642794.db2.gz DCAPVENAHRPAIE-VWLOTQADSA-N 0 0 461.518 5.259 50 5 JKBARN CCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3cc([N+](=O)[O-])ccc3Cl)nc21 ZINC000010187573 555643604 /nfs/dbraw/zinc/64/36/04/555643604.db2.gz NIQQIDNTBMKRLM-UHFFFAOYSA-N 0 0 468.922 5.499 50 5 JKBARN Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Br)ccc1NC(=O)c1ccccc1 ZINC000013942942 555654197 /nfs/dbraw/zinc/65/41/97/555654197.db2.gz XWKSFKCUUPYQCO-UHFFFAOYSA-N 0 0 454.280 5.170 50 5 JKBARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)o1 ZINC000013943322 555654765 /nfs/dbraw/zinc/65/47/65/555654765.db2.gz QZYWXEBKACICMN-UHFFFAOYSA-N 0 0 473.872 6.877 50 5 JKBARN CC(C)c1ccc2oc(-c3cccc(NC(=O)c4sc5c(cccc5[N+](=O)[O-])c4Cl)c3)nc2c1 ZINC000013946203 555657880 /nfs/dbraw/zinc/65/78/80/555657880.db2.gz MZYGQOXVHHJAHU-UHFFFAOYSA-N 0 0 491.956 7.647 50 5 JKBARN Cc1ccc(-c2nn(Cn3cc([N+](=O)[O-])cn3)c(-c3ccc(C)cc3)c2Br)cc1 ZINC000013960720 555664637 /nfs/dbraw/zinc/66/46/37/555664637.db2.gz AGPUTQNTAOSKTA-UHFFFAOYSA-N 0 0 452.312 5.207 50 5 JKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1C(=S)C(c2ccc(Cl)cc2Cl)=NC12CCCCC2 ZINC000020152351 555669927 /nfs/dbraw/zinc/66/99/27/555669927.db2.gz ZOHFBKXYQJUPGP-UHFFFAOYSA-N 0 0 496.803 6.488 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN([C@@H](c3nnc(-c4ccccc4Cl)o3)c3ccc(F)cc3)CC2)cc1 ZINC000020178313 555683793 /nfs/dbraw/zinc/68/37/93/555683793.db2.gz FPNDZSNRNCFLCG-HSZRJFAPSA-N 0 0 493.926 5.349 50 5 JKBARN COc1ccc2ncc3c(-c4ccc(Br)cc4)nn(-c4cccc([N+](=O)[O-])c4)c3c2c1 ZINC000020183597 555690523 /nfs/dbraw/zinc/69/05/23/555690523.db2.gz AQBVVGRPMXIBLD-UHFFFAOYSA-N 0 0 475.302 5.920 50 5 JKBARN O=[N+]([O-])c1cccc(-n2nc(-c3cccc(Br)c3)c3cnc4ccc(F)cc4c32)c1 ZINC000020183635 555690567 /nfs/dbraw/zinc/69/05/67/555690567.db2.gz HVFONCJJVOOLOA-UHFFFAOYSA-N 0 0 463.266 6.051 50 5 JKBARN COc1ccc([C@H]2CCCN2C(=O)c2ccc(Sc3nc(C)cs3)c([N+](=O)[O-])c2)cc1OC ZINC000014185718 555726967 /nfs/dbraw/zinc/72/69/67/555726967.db2.gz VCLQYNCCDOPNHU-QGZVFWFLSA-N 0 0 485.587 5.505 50 5 JKBARN COc1ccc([C@@H]2CCCN2C(=O)c2ccc(Sc3nc(C)cs3)c([N+](=O)[O-])c2)cc1OC ZINC000014185717 555727040 /nfs/dbraw/zinc/72/70/40/555727040.db2.gz VCLQYNCCDOPNHU-KRWDZBQOSA-N 0 0 485.587 5.505 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)c1ccccc1[N+](=O)[O-])CC2 ZINC000011026239 555754920 /nfs/dbraw/zinc/75/49/20/555754920.db2.gz GZIMRVWKNIRHFQ-XMMPIXPASA-N 0 0 476.529 5.047 50 5 JKBARN CCc1ccc(-c2csc(NC(=O)COC(=O)Cn3c4ccccc4c(=O)c4ccccc43)n2)cc1 ZINC000011276913 555770687 /nfs/dbraw/zinc/77/06/87/555770687.db2.gz LWHAIFUGIHYIFE-UHFFFAOYSA-N 0 0 497.576 5.023 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 ZINC000011277714 555770702 /nfs/dbraw/zinc/77/07/02/555770702.db2.gz JVXHHRSESVCFED-SSEXGKCCSA-N 0 0 495.506 5.645 50 5 JKBARN Cc1ccc(Nc2nc(COC(=O)Cn3c4ccccc4c(=O)c4ccccc43)cs2)cc1 ZINC000011276897 555770710 /nfs/dbraw/zinc/77/07/10/555770710.db2.gz CKGFZCSHDYPURB-UHFFFAOYSA-N 0 0 455.539 5.407 50 5 JKBARN CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)c(C)c1 ZINC000014272812 555771130 /nfs/dbraw/zinc/77/11/30/555771130.db2.gz CHJVZPCWUQTGEX-UHFFFAOYSA-N 0 0 458.522 5.044 50 5 JKBARN O=C(CSc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2)Nc1ccc([N+](=O)[O-])cc1 ZINC000020354703 555781533 /nfs/dbraw/zinc/78/15/33/555781533.db2.gz ZONNKOYQUQKNSK-UHFFFAOYSA-N 0 0 470.510 5.479 50 5 JKBARN Cc1ccc(C)c2c1Sc1ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc1N=C2C ZINC000020355375 555783402 /nfs/dbraw/zinc/78/34/02/555783402.db2.gz UYJKVPOVDZLYOS-UHFFFAOYSA-N 0 0 486.597 5.779 50 5 JKBARN Cc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000011614259 555790512 /nfs/dbraw/zinc/79/05/12/555790512.db2.gz LSGILRDBRWHJHI-SFHVURJKSA-N 0 0 467.890 5.178 50 5 JKBARN CCOc1cccc([C@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)c1 ZINC000011614366 555791030 /nfs/dbraw/zinc/79/10/30/555791030.db2.gz TTWRIJKHQORZKL-QHCPKHFHSA-N 0 0 452.466 5.391 50 5 JKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)OCc1ccc(COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000014357024 555796430 /nfs/dbraw/zinc/79/64/30/555796430.db2.gz ONKQXZKVZLVGQX-PHEQNACWSA-N 0 0 488.452 5.016 50 5 JKBARN O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000020530689 555798110 /nfs/dbraw/zinc/79/81/10/555798110.db2.gz SUFRUHZPIMYACD-UHFFFAOYSA-N 0 0 476.924 5.225 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1cccc(Br)c1 ZINC000014359081 555798135 /nfs/dbraw/zinc/79/81/35/555798135.db2.gz BEIBRJFWFSHLLP-UHFFFAOYSA-N 0 0 463.291 5.462 50 5 JKBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000014360109 555799062 /nfs/dbraw/zinc/79/90/62/555799062.db2.gz AMSBYIKVTHJTFF-UHFFFAOYSA-N 0 0 481.618 5.591 50 5 JKBARN Cc1cc(Nc2cccc(C(F)(F)F)c2)nc2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc12 ZINC000020532819 555803618 /nfs/dbraw/zinc/80/36/18/555803618.db2.gz XOTGUIVRZXEWER-UHFFFAOYSA-N 0 0 480.446 6.775 50 5 JKBARN COc1ccc(-c2nc3c4ccccc4oc3c3c4cc5c(cc4oc(=O)c23)CCC5)cc1OC ZINC000011865262 555839816 /nfs/dbraw/zinc/83/98/16/555839816.db2.gz UMTJOBQOHDBWQN-UHFFFAOYSA-N 0 0 463.489 6.414 50 5 JKBARN CCCCSc1nnc2c(n1)O[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2 ZINC000015015730 555856197 /nfs/dbraw/zinc/85/61/97/555856197.db2.gz WOWIMBVCLQTKSQ-OAQYLSRUSA-N 0 0 485.953 5.437 50 5 JKBARN CCOc1ccc(-c2nc(NC(=O)CC)c3c(=O)oc4c(Cl)cc(Cl)cc4c3n2)cc1 ZINC000015022453 555864060 /nfs/dbraw/zinc/86/40/60/555864060.db2.gz XNBUVRAZMDEIMS-UHFFFAOYSA-N 0 0 458.301 5.457 50 5 JKBARN C[C@@H]1Oc2ccc([N+](=O)[O-])cc2[C@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N21 ZINC000015134565 555879848 /nfs/dbraw/zinc/87/98/48/555879848.db2.gz CHMLMVVLVGKIDN-UZTOHYMASA-N 0 0 450.494 6.161 50 5 JKBARN C[C@@H]1Oc2ccc([N+](=O)[O-])cc2[C@@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 ZINC000015134561 555879850 /nfs/dbraw/zinc/87/98/50/555879850.db2.gz CHMLMVVLVGKIDN-PPHZAIPVSA-N 0 0 450.494 6.161 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCc1ccc(Oc2ccc(F)cc2)cc1 ZINC000022140938 555881082 /nfs/dbraw/zinc/88/10/82/555881082.db2.gz FHJYSXKQMPZNLT-UHFFFAOYSA-N 0 0 452.485 5.403 50 5 JKBARN CCOc1cc(-c2nnc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)cc(OCC)c1OCC ZINC000015391381 555902720 /nfs/dbraw/zinc/90/27/20/555902720.db2.gz YWHRZMAVKBWGNU-UHFFFAOYSA-N 0 0 498.517 5.308 50 5 JKBARN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1 ZINC000015549251 555915157 /nfs/dbraw/zinc/91/51/57/555915157.db2.gz RXPIEJMUNXPNSN-CYBMUJFWSA-N 0 0 454.939 5.406 50 5 JKBARN O=C(CSc1nc2ccccc2nc1-c1ccccc1)Nc1ccc([N+](=O)[O-])c(Cl)c1 ZINC000012138918 555915958 /nfs/dbraw/zinc/91/59/58/555915958.db2.gz FLTUUMCMMDIZGI-UHFFFAOYSA-N 0 0 450.907 5.589 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1OCC(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 ZINC000015566176 555915987 /nfs/dbraw/zinc/91/59/87/555915987.db2.gz LHHDUJWRTVCFDH-UHFFFAOYSA-N 0 0 473.279 5.176 50 5 JKBARN COc1ccc2ccc(OC)c(/C=C3/SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)c2c1 ZINC000022289066 555917902 /nfs/dbraw/zinc/91/79/02/555917902.db2.gz KRKOVBFMLWERJO-CIAFOILYSA-N 0 0 450.472 5.002 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c1 ZINC000012193895 555940391 /nfs/dbraw/zinc/94/03/91/555940391.db2.gz NIDDOFJRFLLDEL-IFMALSPDSA-N 0 0 474.731 6.797 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)c1 ZINC000012194895 555941295 /nfs/dbraw/zinc/94/12/95/555941295.db2.gz WHJXGTMGKLRQCC-XLIONFOSSA-N 0 0 456.321 5.661 50 5 JKBARN Cc1ccc(NC(=O)[C@@H](OC(=O)C2(c3ccc(F)cc3)CCCC2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012311755 555950276 /nfs/dbraw/zinc/95/02/76/555950276.db2.gz NODJWCWFRCHRSC-DEOSSOPVSA-N 0 0 476.504 5.777 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1cc(C)ccc1C ZINC000012312019 555950807 /nfs/dbraw/zinc/95/08/07/555950807.db2.gz QHQBQYCJFHVZBV-UHFFFAOYSA-N 0 0 462.531 5.290 50 5 JKBARN CC[C@@H](C)c1ccccc1NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1OC ZINC000012312026 555950872 /nfs/dbraw/zinc/95/08/72/555950872.db2.gz ICIFRPJMLHQJTM-QGZVFWFLSA-N 0 0 490.585 6.187 50 5 JKBARN Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccn2c1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000012342115 555954576 /nfs/dbraw/zinc/95/45/76/555954576.db2.gz BSDIPDLPXDHLPK-UHFFFAOYSA-N 0 0 469.284 5.220 50 5 JKBARN COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 ZINC000012369446 555961641 /nfs/dbraw/zinc/96/16/41/555961641.db2.gz PQBSAEGPPURVTC-UHFFFAOYSA-N 0 0 457.364 6.132 50 5 JKBARN O=C1C[C@H](c2ccc(OCc3ccccc3Cl)cc2)c2c(n[nH]c2-c2cccc([N+](=O)[O-])c2)O1 ZINC000012375552 555962525 /nfs/dbraw/zinc/96/25/25/555962525.db2.gz QVNJXVVSSYROKR-HXUWFJFHSA-N 0 0 475.888 5.658 50 5 JKBARN O=[N+]([O-])c1ccc(-c2ccc([C@@H]3Nc4ccccc4C(c4ccccc4)(c4ccccc4)O3)o2)cc1 ZINC000012376057 555963046 /nfs/dbraw/zinc/96/30/46/555963046.db2.gz SVURBFDEYDZJMO-GDLZYMKVSA-N 0 0 474.516 7.288 50 5 JKBARN O=C(Oc1cc2oc3cc(Cl)ccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12)c1ccccc1 ZINC000012375939 555963153 /nfs/dbraw/zinc/96/31/53/555963153.db2.gz VTOKYHXENKSTFC-UHFFFAOYSA-N 0 0 467.864 5.814 50 5 JKBARN O=c1c2c3c(sc2nc(SCc2ccc(F)c([N+](=O)[O-])c2)n1-c1ccccc1)CCC3 ZINC000012377076 555965378 /nfs/dbraw/zinc/96/53/78/555965378.db2.gz JIGNQGUHOJTACB-UHFFFAOYSA-N 0 0 453.520 5.276 50 5 JKBARN CC(C)c1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000012401727 555975980 /nfs/dbraw/zinc/97/59/80/555975980.db2.gz RLSFTSJROQSRGE-SANMLTNESA-N 0 0 486.572 7.337 50 5 JKBARN Cc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000015735893 555982682 /nfs/dbraw/zinc/98/26/82/555982682.db2.gz NNQZPHGPMGDQRU-UHFFFAOYSA-N 0 0 480.329 5.263 50 5 JKBARN Cc1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)n(-c2cc(C(F)(F)F)ccc2Cl)n1 ZINC000012495098 555990172 /nfs/dbraw/zinc/99/01/72/555990172.db2.gz FCZUKFAWZUSUFM-UHFFFAOYSA-N 0 0 493.873 5.614 50 5 JKBARN O=C1c2ccccc2C(=CNc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1C(F)(F)F ZINC000012524367 555993409 /nfs/dbraw/zinc/99/34/09/555993409.db2.gz XIYGMBVAYNMXRA-AQTBWJFISA-N 0 0 453.376 5.254 50 5 JKBARN Cc1cc(C)c(-c2csc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2)c(C)c1 ZINC000012529081 555998126 /nfs/dbraw/zinc/99/81/26/555998126.db2.gz GVMCNMRWMMWYRJ-UHFFFAOYSA-N 0 0 450.564 5.886 50 5 JKBARN O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1cc([N+](=O)[O-])ccc1N1CCCCC1 ZINC000012532709 556003698 /nfs/dbraw/zinc/00/36/98/556003698.db2.gz HXULQOLQFBDQOQ-UHFFFAOYSA-N 0 0 477.373 6.268 50 5 JKBARN Cc1c(Cl)cccc1-c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)o1 ZINC000015799259 556007423 /nfs/dbraw/zinc/00/74/23/556007423.db2.gz HLTIWKYOJGJXOE-UHFFFAOYSA-N 0 0 460.317 5.432 50 5 JKBARN O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000015799790 556007991 /nfs/dbraw/zinc/00/79/91/556007991.db2.gz MRCNDAZFHCGSBC-UHFFFAOYSA-N 0 0 485.481 5.185 50 5 JKBARN O=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)Nc1ccccc1[N+](=O)[O-] ZINC000015799874 556008096 /nfs/dbraw/zinc/00/80/96/556008096.db2.gz JDSXLFPVIWGBRE-UHFFFAOYSA-N 0 0 498.973 5.841 50 5 JKBARN O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000012538016 556011419 /nfs/dbraw/zinc/01/14/19/556011419.db2.gz DSSUCLTXYNVDML-UHFFFAOYSA-N 0 0 492.388 6.006 50 5 JKBARN Cc1cc(NC(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c([N+](=O)[O-])cc1C ZINC000012540093 556013633 /nfs/dbraw/zinc/01/36/33/556013633.db2.gz GKEPYYZJGLJNSY-UHFFFAOYSA-N 0 0 453.303 5.529 50 5 JKBARN O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000012542852 556018358 /nfs/dbraw/zinc/01/83/58/556018358.db2.gz HQELRTGZJRYCOD-UHFFFAOYSA-N 0 0 493.825 5.806 50 5 JKBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)Nc1ccc(F)c(F)c1F ZINC000012542750 556018390 /nfs/dbraw/zinc/01/83/90/556018390.db2.gz PESAVHFJEHDPFF-UHFFFAOYSA-N 0 0 476.411 5.221 50 5 JKBARN CCCCCCn1c2ccccc2nc1SCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C ZINC000012542843 556018405 /nfs/dbraw/zinc/01/84/05/556018405.db2.gz XLZUJZPZLLFPRE-UHFFFAOYSA-N 0 0 456.568 5.573 50 5 JKBARN COCCn1c(C)cc(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccc(F)cc2)c1C ZINC000012542953 556018727 /nfs/dbraw/zinc/01/87/27/556018727.db2.gz GUZDRAJNKPQIDW-UHFFFAOYSA-N 0 0 482.537 5.113 50 5 JKBARN Cc1cc(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccccc2)c(C)n1Cc1ccco1 ZINC000012543038 556018779 /nfs/dbraw/zinc/01/87/79/556018779.db2.gz YHWKRLZZQIOETD-UHFFFAOYSA-N 0 0 486.553 5.968 50 5 JKBARN COC[C@H](C)n1c(C)cc(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccc(F)cc2)c1C ZINC000012546224 556021984 /nfs/dbraw/zinc/02/19/84/556021984.db2.gz UXUYVBMRTBMJCV-INIZCTEOSA-N 0 0 496.564 5.674 50 5 JKBARN Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])ncc1-c1ccc(Cl)cc1 ZINC000012546326 556022257 /nfs/dbraw/zinc/02/22/57/556022257.db2.gz LRQUXOZHBIJVPF-QGZVFWFLSA-N 0 0 492.988 6.529 50 5 JKBARN CCCOc1ccc(OCCSc2nc(-c3cccc([N+](=O)[O-])c3)cn2-c2ccccc2)cc1 ZINC000012546484 556022473 /nfs/dbraw/zinc/02/24/73/556022473.db2.gz QQAJRNFEMPQMMU-UHFFFAOYSA-N 0 0 475.570 6.407 50 5 JKBARN O=[N+]([O-])c1ccc2c(c1)nc(SCc1nc3ccccc3s1)n2-c1cccc(C(F)(F)F)c1 ZINC000012546516 556022480 /nfs/dbraw/zinc/02/24/80/556022480.db2.gz ROYZNQYAPGLJJC-UHFFFAOYSA-N 0 0 486.500 6.855 50 5 JKBARN CCOC(=O)c1ccc2c(c1)nc(-c1ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c1)n2CC ZINC000012546590 556022625 /nfs/dbraw/zinc/02/26/25/556022625.db2.gz AZFVBHQBOXVDQP-UHFFFAOYSA-N 0 0 461.543 6.268 50 5 JKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccccc2)n1-c1ccccc1[N+](=O)[O-] ZINC000015856138 556024288 /nfs/dbraw/zinc/02/42/88/556024288.db2.gz NWTRYTSHEIZAKP-JLHYYAGUSA-N 0 0 495.276 5.069 50 5 JKBARN CCOCCOC(=O)c1ccc2c(c1)N(Cc1cccc([N+](=O)[O-])c1)C(=O)c1ccccc1S2 ZINC000015864974 556041054 /nfs/dbraw/zinc/04/10/54/556041054.db2.gz NZWFSAZWVRHEND-UHFFFAOYSA-N 0 0 478.526 5.100 50 5 JKBARN Cc1nn(-c2ccccc2)c(C)c1[P@@](=Nc1cc([N+](=O)[O-])ccc1C)(N(C)C)C(C)(C)C ZINC000012559139 556049634 /nfs/dbraw/zinc/04/96/34/556049634.db2.gz OKMYXYXIODMGFI-JGCGQSQUSA-N 0 0 453.527 6.139 50 5 JKBARN O=C1N=C(c2ccccc2)C(c2nc3ccccc3s2)[C@@H](c2cc([N+](=O)[O-])ccc2OC(F)F)N1 ZINC000012559582 556050282 /nfs/dbraw/zinc/05/02/82/556050282.db2.gz DPYIGPPAJVTPHT-OAQYLSRUSA-N 0 0 494.479 5.728 50 5 JKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2[C@H]2CC(c3ccc(-c4ccccc4)cc3)=NN21 ZINC000012559673 556050290 /nfs/dbraw/zinc/05/02/90/556050290.db2.gz KJKUYBGNIYPVRF-XRKRLSELSA-N 0 0 461.521 6.678 50 5 JKBARN CCCn1nc2ccccc2c1[P@@](=Nc1ccccc1[N+](=O)[O-])(Oc1ccccc1F)C(C)(C)C ZINC000012559861 556051220 /nfs/dbraw/zinc/05/12/20/556051220.db2.gz IHLNFPDIMYTKJT-PGUFJCEWSA-N 0 0 494.507 7.444 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)c1ccc(Br)cc1 ZINC000012560871 556053249 /nfs/dbraw/zinc/05/32/49/556053249.db2.gz ALYHJASJJXCOGW-UHFFFAOYSA-N 0 0 498.358 5.680 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)c1ccc(OC(F)F)cc1 ZINC000012560927 556053860 /nfs/dbraw/zinc/05/38/60/556053860.db2.gz IHVJRQTWNJLSSO-UHFFFAOYSA-N 0 0 485.468 5.519 50 5 JKBARN CN(Cc1ccccc1Cl)C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012564306 556060011 /nfs/dbraw/zinc/06/00/11/556060011.db2.gz VGVLXRZHEOZLDY-UHFFFAOYSA-N 0 0 455.864 5.142 50 5 JKBARN Cc1ccc(NC(=O)[C@H](OC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012564929 556061557 /nfs/dbraw/zinc/06/15/57/556061557.db2.gz ZLUZFZVQNQWYAA-JOCHJYFZSA-N 0 0 473.312 5.676 50 5 JKBARN Cc1cc(=O)oc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCC(Cc4ccccc4)CC3)ccc12 ZINC000012566116 556063871 /nfs/dbraw/zinc/06/38/71/556063871.db2.gz NGSKNZDWQGCSTM-UHFFFAOYSA-N 0 0 497.551 5.721 50 5 JKBARN C[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCc1csc(-c2ccccc2)n1 ZINC000015910895 556064539 /nfs/dbraw/zinc/06/45/39/556064539.db2.gz KNIDETPHVQICKV-GFCCVEGCSA-N 0 0 451.426 5.281 50 5 JKBARN CC(C)c1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)s2)cc1 ZINC000015912843 556065733 /nfs/dbraw/zinc/06/57/33/556065733.db2.gz ICBCQBKKTPQYHP-LBPRGKRZSA-N 0 0 477.999 6.086 50 5 JKBARN Cc1cccc(Nc2nnc(S[C@H](C(=O)Nc3ccc(C)cc3[N+](=O)[O-])c3ccccc3)s2)c1 ZINC000012568772 556069801 /nfs/dbraw/zinc/06/98/01/556069801.db2.gz UGQXNMCXVWIEON-NRFANRHFSA-N 0 0 491.598 6.279 50 5 JKBARN O=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000012571278 556073515 /nfs/dbraw/zinc/07/35/15/556073515.db2.gz JTOWPAODLQGDRT-UHFFFAOYSA-N 0 0 498.627 5.523 50 5 JKBARN Cc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)nc2SCC(=O)Cc2ccccc2)c(C)c1 ZINC000012574926 556074976 /nfs/dbraw/zinc/07/49/76/556074976.db2.gz XQJAFJPIZJKIFT-UHFFFAOYSA-N 0 0 457.555 5.968 50 5 JKBARN CCN(CC)c1cccc(O[P@@](=Nc2cc([N+](=O)[O-])ccc2C)(c2ccc(C)o2)C(C)(C)C)c1 ZINC000012575229 556075019 /nfs/dbraw/zinc/07/50/19/556075019.db2.gz CUNBJYXHJCSOQG-UMSFTDKQSA-N 0 0 483.549 7.602 50 5 JKBARN O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000012575720 556075297 /nfs/dbraw/zinc/07/52/97/556075297.db2.gz NJIQMVJIBVSVRB-UHFFFAOYSA-N 0 0 493.535 5.635 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](OC(=O)c1ccc(F)cc1F)c1ccccc1 ZINC000012582240 556079640 /nfs/dbraw/zinc/07/96/40/556079640.db2.gz WTNSYKMULLIJGZ-IBGZPJMESA-N 0 0 491.244 5.172 50 5 JKBARN CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cccc([N+](=O)[O-])c4)o2)N3)C1 ZINC000015945200 556081160 /nfs/dbraw/zinc/08/11/60/556081160.db2.gz SCHQUSPABOHNEB-QKKBWIMNSA-N 0 0 451.548 5.921 50 5 JKBARN CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cccc([N+](=O)[O-])c4)o2)N3)C1 ZINC000015945203 556081348 /nfs/dbraw/zinc/08/13/48/556081348.db2.gz SCHQUSPABOHNEB-LHSJRXKWSA-N 0 0 451.548 5.921 50 5 JKBARN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2c4ccccc4cc4ccccc42)N3)C1 ZINC000015945734 556081890 /nfs/dbraw/zinc/08/18/90/556081890.db2.gz VLJOFPOFJPMNBW-SIBVEZHUSA-N 0 0 454.639 8.025 50 5 JKBARN CN(Cc1ccc(Cl)cc1)C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012588276 556084953 /nfs/dbraw/zinc/08/49/53/556084953.db2.gz LUQAUKRAEQJPGB-UHFFFAOYSA-N 0 0 455.864 5.142 50 5 JKBARN O=C1N[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 ZINC000015947384 556085168 /nfs/dbraw/zinc/08/51/68/556085168.db2.gz NVIBFNLWYGNDJI-DEOSSOPVSA-N 0 0 486.553 5.904 50 5 JKBARN O=C1N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 ZINC000015947340 556085182 /nfs/dbraw/zinc/08/51/82/556085182.db2.gz UBAULEYGOHNNSY-FQEVSTJZSA-N 0 0 454.939 5.297 50 5 JKBARN C[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cccc(OC(=O)c4ccc([N+](=O)[O-])cc4)c2)N3)C1 ZINC000015947495 556085521 /nfs/dbraw/zinc/08/55/21/556085521.db2.gz QYFSIEUQTKLWDM-ZSEKCTLFSA-N 0 0 463.515 5.429 50 5 JKBARN O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000012590181 556086257 /nfs/dbraw/zinc/08/62/57/556086257.db2.gz CQHQWJZGTASBAU-GOSISDBHSA-N 0 0 460.273 5.251 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1cccc(C)c1C ZINC000012600929 556090260 /nfs/dbraw/zinc/09/02/60/556090260.db2.gz GFYUYMFWJXZRFH-UHFFFAOYSA-N 0 0 462.531 5.290 50 5 JKBARN CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000012623433 556092408 /nfs/dbraw/zinc/09/24/08/556092408.db2.gz NMFQRBWQKQTOBS-UHFFFAOYSA-N 0 0 487.534 5.074 50 5 JKBARN Cc1ccc(NC(=O)[C@H](OC(=O)c2cc3c(s2)CCCC3)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012635077 556094081 /nfs/dbraw/zinc/09/40/81/556094081.db2.gz OMVLHNSVESLTMW-JOCHJYFZSA-N 0 0 450.516 5.380 50 5 JKBARN O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(-c2nnc3n2CCCCC3)c1 ZINC000012635535 556094364 /nfs/dbraw/zinc/09/43/64/556094364.db2.gz FERVBPZUIZYXFT-UHFFFAOYSA-N 0 0 491.495 5.329 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 ZINC000012660192 556100664 /nfs/dbraw/zinc/10/06/64/556100664.db2.gz GACHSPJQMAYJAO-UHFFFAOYSA-N 0 0 474.391 5.085 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccncc21 ZINC000023983745 556111747 /nfs/dbraw/zinc/11/17/47/556111747.db2.gz SAWUXXKVRJQDAH-UHFFFAOYSA-N 0 0 460.484 5.333 50 5 JKBARN CCCc1ccc(-c2nc(NC(=O)c3cc(OC)c(OCCOC)cc3[N+](=O)[O-])sc2C)cc1 ZINC000012788583 556112902 /nfs/dbraw/zinc/11/29/02/556112902.db2.gz RPFBWRHYZFHIGV-UHFFFAOYSA-N 0 0 485.562 5.265 50 5 JKBARN C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000012819589 556115651 /nfs/dbraw/zinc/11/56/51/556115651.db2.gz CHUGAMPOSJZOCP-ZDUSSCGKSA-N 0 0 481.862 5.200 50 5 JKBARN COc1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@H]3[C@@H]2[N+](=O)[O-])cc1 ZINC000016037622 556119974 /nfs/dbraw/zinc/11/99/74/556119974.db2.gz VNLGKTVCIIXHRS-OJJQZRKESA-N 0 0 460.917 5.245 50 5 JKBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccc2oc3c(c2c1)CCCC3 ZINC000016044461 556124306 /nfs/dbraw/zinc/12/43/06/556124306.db2.gz JLSZZUAWXGZEMN-UHFFFAOYSA-N 0 0 456.520 5.187 50 5 JKBARN COc1ccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2[C@H]2CCCC[C@@H]2C)cc1 ZINC000016044623 556124916 /nfs/dbraw/zinc/12/49/16/556124916.db2.gz KCWISLVOINIEGB-KKSFZXQISA-N 0 0 466.563 5.588 50 5 JKBARN CCc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)nc2c1 ZINC000016162218 556127713 /nfs/dbraw/zinc/12/77/13/556127713.db2.gz IVUAOBXGUWPRNU-UHFFFAOYSA-N 0 0 467.481 6.786 50 5 JKBARN C[C@H](S[C@@H]1N=NC(c2ccccc2[N+](=O)[O-])=N1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl ZINC000016322384 556135470 /nfs/dbraw/zinc/13/54/70/556135470.db2.gz WQBJTRFJCDYPBT-QPFGOUBPSA-N 0 0 472.741 5.811 50 5 JKBARN Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1N1CCCCC1 ZINC000016424973 556138679 /nfs/dbraw/zinc/13/86/79/556138679.db2.gz ZAVYGTSTXNOFFJ-UHFFFAOYSA-N 0 0 492.963 6.052 50 5 JKBARN COc1cc(C(=O)Nc2cccc(NC(C)=O)c2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000016643859 556149595 /nfs/dbraw/zinc/14/95/95/556149595.db2.gz KOQQBYNBCAVFRS-UHFFFAOYSA-N 0 0 455.854 5.260 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1nnc(SC2CCCC2)s1 ZINC000012955909 556161624 /nfs/dbraw/zinc/16/16/24/556161624.db2.gz GNJGBYUZGLJZPL-UHFFFAOYSA-N 0 0 452.461 5.559 50 5 JKBARN O=C(/C=C\c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)NCCc1c[nH]c2ccccc12 ZINC000012961203 556162885 /nfs/dbraw/zinc/16/28/85/556162885.db2.gz CALGIUMZIRCWKZ-SDQBBNPISA-N 0 0 477.973 6.253 50 5 JKBARN CCOC(=O)c1ccc2c(c1)nc(SCc1cc(C)ccc1[N+](=O)[O-])n2Cc1ccccn1 ZINC000025149234 556189058 /nfs/dbraw/zinc/18/90/58/556189058.db2.gz VFMNSBPZMMQIBE-UHFFFAOYSA-N 0 0 462.531 5.165 50 5 JKBARN C[C@@H](OC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000013015562 556207103 /nfs/dbraw/zinc/20/71/03/556207103.db2.gz CFVHHRFOOZYTGF-FFHGMXDLSA-N 0 0 485.027 5.121 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCc1cc(=O)oc2cc(C)ccc12 ZINC000025395884 556213068 /nfs/dbraw/zinc/21/30/68/556213068.db2.gz DHGNICHMNNHAOP-UHFFFAOYSA-N 0 0 473.510 5.649 50 5 JKBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccc2cc(Br)ccc2c1 ZINC000025423480 556214678 /nfs/dbraw/zinc/21/46/78/556214678.db2.gz WISWQLJRQXPXPQ-UHFFFAOYSA-N 0 0 491.363 5.477 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)c1 ZINC000025558517 556220219 /nfs/dbraw/zinc/22/02/19/556220219.db2.gz ZOBZNNQKFBTZDC-IRLDBZIGSA-N 0 0 484.737 6.253 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4cccs4)C[C@H](C)C[C@@H]3[C@@H]2c2cccs2)n1 ZINC000017143482 556225093 /nfs/dbraw/zinc/22/50/93/556225093.db2.gz ZIIBGJLLXHGQHL-ZRNLONBFSA-N 0 0 481.603 5.617 50 5 JKBARN CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000025582042 556225540 /nfs/dbraw/zinc/22/55/40/556225540.db2.gz YESBEVDSRWJYNK-LADGPHEKSA-N 0 0 478.346 6.162 50 5 JKBARN COC(=O)O[C@@H]1CC[C@]2(C)C(=C([N+](=O)[O-])C[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@@H]32)C1 ZINC000025663848 556228706 /nfs/dbraw/zinc/22/87/06/556228706.db2.gz SATADCCDWJFFDF-RLMNBHRASA-N 0 0 489.697 7.784 50 5 JKBARN COC(=O)O[C@@H]1CC[C@]2(C)C(=C([N+](=O)[O-])C[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000025663858 556228825 /nfs/dbraw/zinc/22/88/25/556228825.db2.gz SATADCCDWJFFDF-KPBJFOGVSA-N 0 0 489.697 7.784 50 5 JKBARN O=[N+]([O-])c1ccc(Cl)c([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)c1 ZINC000025783235 556235019 /nfs/dbraw/zinc/23/50/19/556235019.db2.gz ITPXWRLJBZFUBN-IFMALSPDSA-N 0 0 484.737 6.253 50 5 JKBARN O=[N+]([O-])c1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)ccc1Cl ZINC000025783126 556235044 /nfs/dbraw/zinc/23/50/44/556235044.db2.gz PAAIUGNSQIYPMJ-KNQAVFIVSA-N 0 0 484.737 6.253 50 5 JKBARN O=[N+]([O-])c1ccc(Cl)c([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)c1 ZINC000025783234 556235116 /nfs/dbraw/zinc/23/51/16/556235116.db2.gz ITPXWRLJBZFUBN-IRLDBZIGSA-N 0 0 484.737 6.253 50 5 JKBARN Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000025783318 556235349 /nfs/dbraw/zinc/23/53/49/556235349.db2.gz YRAMATYAJBHSPU-NFBKMPQASA-N 0 0 498.764 6.561 50 5 JKBARN O=C(N/C(=C\c1cccc(Oc2ccccc2)c1)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000025809354 556236845 /nfs/dbraw/zinc/23/68/45/556236845.db2.gz ZKAWVPTZMCPPBE-PLRJNAJWSA-N 0 0 471.513 5.171 50 5 JKBARN O=C(NCCn1cc(SCc2ccc([N+](=O)[O-])cc2)c2ccccc21)c1cccc(C(F)(F)F)c1 ZINC000017200970 556240062 /nfs/dbraw/zinc/24/00/62/556240062.db2.gz AYFXKAOHXWWKQP-UHFFFAOYSA-N 0 0 499.514 6.291 50 5 JKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000017265262 556248547 /nfs/dbraw/zinc/24/85/47/556248547.db2.gz NGCQRGOEMLXJDY-GGAORHGYSA-N 0 0 454.313 6.318 50 5 JKBARN CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc21 ZINC000017297434 556252718 /nfs/dbraw/zinc/25/27/18/556252718.db2.gz SJYCBOLZWRKDAK-UHFFFAOYSA-N 0 0 478.888 5.896 50 5 JKBARN CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3C)cc21 ZINC000017297437 556252756 /nfs/dbraw/zinc/25/27/56/556252756.db2.gz OHOKISWBWIHRBS-UHFFFAOYSA-N 0 0 458.470 5.551 50 5 JKBARN CCOC(=O)c1c(C)n(-c2ccccc2)c2c1cc(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc21 ZINC000017297425 556252767 /nfs/dbraw/zinc/25/27/67/556252767.db2.gz QAKNFJOVQPCQEA-UHFFFAOYSA-N 0 0 494.503 6.396 50 5 JKBARN C[C@@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1 ZINC000013058621 556254180 /nfs/dbraw/zinc/25/41/80/556254180.db2.gz AZFPGVXTWWRGIA-BGYRXZFFSA-N 0 0 499.563 5.472 50 5 JKBARN COc1ccccc1N(C(=O)CCc1ccccc1Cl)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000013062964 556258633 /nfs/dbraw/zinc/25/86/33/556258633.db2.gz IVSIZJBHTWKQDY-UHFFFAOYSA-N 0 0 493.972 6.678 50 5 JKBARN C[C@@H](OC(=O)CCCSc1nc2ccccc2s1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000013068553 556265101 /nfs/dbraw/zinc/26/51/01/556265101.db2.gz UJDBEQOARRKFMN-GFCCVEGCSA-N 0 0 479.967 5.301 50 5 JKBARN CC1=C(C(=O)OCC(C)C)C(c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(C(=O)OCC(C)C)=C(C)N1 ZINC000026964972 556267226 /nfs/dbraw/zinc/26/72/26/556267226.db2.gz CULOZLVGZIODSF-UHFFFAOYSA-N 0 0 496.560 5.488 50 5 JKBARN Cc1cccc(N(C(=O)c2ccc(OC(C)C)cc2)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000013071886 556270358 /nfs/dbraw/zinc/27/03/58/556270358.db2.gz YZTCEFBTTXRBPQ-UHFFFAOYSA-N 0 0 473.554 6.792 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1nc(SCc2ccccc2)ncc1Cl ZINC000027020812 556270688 /nfs/dbraw/zinc/27/06/88/556270688.db2.gz BARPQSCILXRIDB-UHFFFAOYSA-N 0 0 479.743 5.345 50 5 JKBARN Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000017995977 556275000 /nfs/dbraw/zinc/27/50/00/556275000.db2.gz TZGJHJKWADXIOC-CYXNTTPDSA-N 0 0 479.492 5.108 50 5 JKBARN C[C@H](NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)c1ccccc1 ZINC000013075058 556276046 /nfs/dbraw/zinc/27/60/46/556276046.db2.gz FSMKIBCHMWGACU-HNNXBMFYSA-N 0 0 450.495 5.042 50 5 JKBARN C[C@@H](NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)c1ccccc1 ZINC000013075056 556276094 /nfs/dbraw/zinc/27/60/94/556276094.db2.gz FSMKIBCHMWGACU-OAHLLOKOSA-N 0 0 450.495 5.042 50 5 JKBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)NCc1ccccc1Cl ZINC000013075054 556276132 /nfs/dbraw/zinc/27/61/32/556276132.db2.gz VVIROSKCRUJGGF-UHFFFAOYSA-N 0 0 470.913 5.135 50 5 JKBARN O=c1oc2ccc3ccccc3c2cc1-c1csc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)n1 ZINC000027474172 556279839 /nfs/dbraw/zinc/27/98/39/556279839.db2.gz OUOPRVAKULXATP-UHFFFAOYSA-N 0 0 468.446 5.751 50 5 JKBARN CCOc1ccc(C(=O)Nc2cccc(C(=O)Nc3cccc4ccccc43)c2)cc1[N+](=O)[O-] ZINC000027499941 556281011 /nfs/dbraw/zinc/28/10/11/556281011.db2.gz SQHGMKBGZYDHGA-UHFFFAOYSA-N 0 0 455.470 5.651 50 5 JKBARN Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Br)ccc1-c1cc2ccccc2oc1=O ZINC000027500781 556281350 /nfs/dbraw/zinc/28/13/50/556281350.db2.gz NUKBIRUXASLNBM-UHFFFAOYSA-N 0 0 479.286 5.691 50 5 JKBARN O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cc([N+](=O)[O-])ccc1Br ZINC000027500831 556281404 /nfs/dbraw/zinc/28/14/04/556281404.db2.gz DFHHJUHZZDGKED-UHFFFAOYSA-N 0 0 472.682 6.071 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@H]2C(=O)N1c1ccccc1 ZINC000018067110 556282586 /nfs/dbraw/zinc/28/25/86/556282586.db2.gz YAGSEIQCOXLKEW-DSNGMDLFSA-N 0 0 497.532 5.374 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000027519639 556283064 /nfs/dbraw/zinc/28/30/64/556283064.db2.gz ZDRAPAPQJVPWPR-UHFFFAOYSA-N 0 0 472.682 6.071 50 5 JKBARN Cc1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2Br)c(C)c1 ZINC000027521650 556284750 /nfs/dbraw/zinc/28/47/50/556284750.db2.gz CZJTUPFWDKJJPM-HYARGMPZSA-N 0 0 494.345 5.384 50 5 JKBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1Cl ZINC000027522002 556285371 /nfs/dbraw/zinc/28/53/71/556285371.db2.gz RCKPXBPRBMGNPW-NDENLUEZSA-N 0 0 486.311 5.320 50 5 JKBARN O=C(Nc1cc(Cl)ccc1Cl)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000027522204 556285680 /nfs/dbraw/zinc/28/56/80/556285680.db2.gz HTCUQOAUTHGLNV-NDENLUEZSA-N 0 0 456.285 5.311 50 5 JKBARN O=C(Nc1ccc(Cl)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Cl)c1 ZINC000027522135 556285703 /nfs/dbraw/zinc/28/57/03/556285703.db2.gz FZVPFCJANBKWNL-NDENLUEZSA-N 0 0 456.285 5.311 50 5 JKBARN CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000027522240 556286022 /nfs/dbraw/zinc/28/60/22/556286022.db2.gz SHXJRNKIKDONHB-KQWNVCNZSA-N 0 0 477.948 5.955 50 5 JKBARN CC(C)Cc1nnc(NC(=O)c2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])s1 ZINC000013095580 556288037 /nfs/dbraw/zinc/28/80/37/556288037.db2.gz TYGDJAYIUNZOKU-UHFFFAOYSA-N 0 0 482.509 6.067 50 5 JKBARN O=C(Nc1ccc(Cl)c(Cl)c1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000027528064 556289912 /nfs/dbraw/zinc/28/99/12/556289912.db2.gz VKYHOZCLYHWJCP-NDENLUEZSA-N 0 0 456.285 5.311 50 5 JKBARN Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc([N+](=O)[O-])cc5C)o4)cc3n2)cc1 ZINC000027528343 556290253 /nfs/dbraw/zinc/29/02/53/556290253.db2.gz QSCHQZSOVNSVPU-UHFFFAOYSA-N 0 0 467.485 5.766 50 5 JKBARN CC(C)[C@H](NC(=O)[C@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc2c(c1)OCCCO2 ZINC000013096918 556292103 /nfs/dbraw/zinc/29/21/03/556292103.db2.gz GHPMANMAWGNLLU-QKKBWIMNSA-N 0 0 481.471 5.089 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)N[C@@H](C)c1ccc(F)cc1 ZINC000013096955 556292384 /nfs/dbraw/zinc/29/23/84/556292384.db2.gz GGIPUPOMWXLOCU-HNNXBMFYSA-N 0 0 480.521 5.051 50 5 JKBARN CCOC(=O)c1nc2ccccc2c(Nc2cc(Oc3ccc(Cl)c(C)c3)cc([N+](=O)[O-])c2)n1 ZINC000027533654 556293161 /nfs/dbraw/zinc/29/31/61/556293161.db2.gz NPQOGSRYCAWOEZ-UHFFFAOYSA-N 0 0 478.892 6.212 50 5 JKBARN Cc1cccc(OCCOc2ccc([N+](=O)[O-])cc2-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 ZINC000027534097 556293889 /nfs/dbraw/zinc/29/38/89/556293889.db2.gz DYJAUFXIVBQITB-UHFFFAOYSA-N 0 0 477.542 5.205 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2cc([N+](=O)[O-])ccc21)Nc1ccc(OCc2ccccc2)cc1 ZINC000027534165 556293930 /nfs/dbraw/zinc/29/39/30/556293930.db2.gz XFIUEVWIEBVQGO-UHFFFAOYSA-N 0 0 479.492 5.281 50 5 JKBARN Cc1cc2occ(CC(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)c2cc1C(C)C ZINC000013097558 556294175 /nfs/dbraw/zinc/29/41/75/556294175.db2.gz KBPSVKYUDRXHFP-UHFFFAOYSA-N 0 0 499.570 5.243 50 5 JKBARN COc1ccccc1Nc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2nc1N[C@H](C)c1ccccc1 ZINC000027548400 556295409 /nfs/dbraw/zinc/29/54/09/556295409.db2.gz PWJRTLWXORENGF-CQSZACIVSA-N 0 0 460.450 5.372 50 5 JKBARN O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(OC(F)F)cc1OC(F)F ZINC000013098493 556297433 /nfs/dbraw/zinc/29/74/33/556297433.db2.gz DRPJWCPWMKXZQL-UHFFFAOYSA-N 0 0 483.326 5.097 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 ZINC000018193029 556301299 /nfs/dbraw/zinc/30/12/99/556301299.db2.gz CYNRGJAVRBUWSJ-SDNWHVSQSA-N 0 0 469.428 6.454 50 5 JKBARN Cc1cccc2c(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc(-c3ccccc3)nc12 ZINC000018196186 556303133 /nfs/dbraw/zinc/30/31/33/556303133.db2.gz IZIUSJQNPKZCRE-UHFFFAOYSA-N 0 0 452.514 5.081 50 5 JKBARN CCOc1ccc(-c2nc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)sc2C)cc1 ZINC000013112781 556315260 /nfs/dbraw/zinc/31/52/60/556315260.db2.gz HSCCAPMHACISDY-UHFFFAOYSA-N 0 0 452.536 5.278 50 5 JKBARN CC(=O)Nc1ccc2c(COC(=O)c3ccc(Sc4ccccc4)c([N+](=O)[O-])c3)cc(=O)oc2c1 ZINC000013129001 556350337 /nfs/dbraw/zinc/35/03/37/556350337.db2.gz VXVYTWZRLRKSGC-UHFFFAOYSA-N 0 0 490.493 5.168 50 5 JKBARN C[C@H](Sc1nc2ccccc2c(=O)n1[C@@H]1CCC[C@@H](C)[C@H]1C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000013134058 556361312 /nfs/dbraw/zinc/36/13/12/556361312.db2.gz MFWWICBCDMOQEH-DBHNTLKXSA-N 0 0 480.590 5.421 50 5 JKBARN O=C(COC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)c1c[nH]c2ccccc12 ZINC000013134205 556362107 /nfs/dbraw/zinc/36/21/07/556362107.db2.gz XUXICYIFHODQMH-UHFFFAOYSA-N 0 0 450.834 5.562 50 5 JKBARN CCc1ccc(OCc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)n2CC(C)C)cc1 ZINC000013134695 556364149 /nfs/dbraw/zinc/36/41/49/556364149.db2.gz CAGZZDWUALOWAN-UHFFFAOYSA-N 0 0 484.578 5.143 50 5 JKBARN O=C(Nc1ccc2c(c1)OCO2)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013135291 556366094 /nfs/dbraw/zinc/36/60/94/556366094.db2.gz VYQDFQLTPDVZBN-UHFFFAOYSA-N 0 0 462.405 5.746 50 5 JKBARN COc1cc(COC(=O)c2cc(-c3cccs3)nc3onc(C)c32)c([N+](=O)[O-])cc1OC(F)F ZINC000032869276 556517304 /nfs/dbraw/zinc/51/73/04/556517304.db2.gz XGNACDFSMVJUCL-UHFFFAOYSA-N 0 0 491.428 5.135 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCCC[C@H]1c1nc2ccccc2s1 ZINC000032888472 556523176 /nfs/dbraw/zinc/52/31/76/556523176.db2.gz JNRBLRZGEAPEHL-QHCPKHFHSA-N 0 0 453.567 5.518 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCCC[C@@H]1c1nc2ccccc2s1 ZINC000032888471 556523325 /nfs/dbraw/zinc/52/33/25/556523325.db2.gz JNRBLRZGEAPEHL-HSZRJFAPSA-N 0 0 453.567 5.518 50 5 JKBARN COc1ccc(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)cc1OCc1ccncc1 ZINC000032911941 556536415 /nfs/dbraw/zinc/53/64/15/556536415.db2.gz SVBLNEVBHPQNRZ-UHFFFAOYSA-N 0 0 470.485 5.573 50 5 JKBARN CC(C)c1ccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3ccccc3S2(=O)=O)cc1 ZINC000008608618 562947152 /nfs/dbraw/zinc/94/71/52/562947152.db2.gz ZRCJOUHBJBVEOH-UHFFFAOYSA-N 0 0 451.504 5.054 50 5 aggregator JKBARN O=C(c1ccccc1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033716135 563110795 /nfs/dbraw/zinc/11/07/95/563110795.db2.gz XBOBHRFVHCOBMV-GGPYAICQSA-N 0 0 482.496 5.940 50 5 JKBARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]3CSCN3[C@@]23C(=O)Nc2ccc(C)cc23)cc1 ZINC000036316831 563125662 /nfs/dbraw/zinc/12/56/62/563125662.db2.gz DCAZCKMMEAPQGQ-HLPJKERBSA-N 0 0 499.592 5.030 50 5 JKBARN O=C(c1ccccc1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000038190325 563133100 /nfs/dbraw/zinc/13/31/00/563133100.db2.gz XBOBHRFVHCOBMV-VDDKRMBASA-N 0 0 482.496 5.940 50 5 JKBARN COc1cc(/C=C/C(=O)Nc2ccc(C)cc2[N+](=O)[O-])ccc1OCc1c(Cl)cccc1Cl ZINC000008717301 569596641 /nfs/dbraw/zinc/59/66/41/569596641.db2.gz YWYSZPWRARUTFR-DHZHZOJOSA-N 0 0 487.339 6.450 50 5 JKBARN O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cccc12)c1ccc([N+](=O)[O-])cc1 ZINC000008722009 569598754 /nfs/dbraw/zinc/59/87/54/569598754.db2.gz CNMMTTQRNMCVOQ-UHFFFAOYSA-N 0 0 481.291 6.157 50 5 JKBARN O=C(Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000008722428 569598877 /nfs/dbraw/zinc/59/88/77/569598877.db2.gz WCFPFUIOGFHTJP-UHFFFAOYSA-N 0 0 462.676 6.616 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1[C@H](C)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1 ZINC000062591857 569612541 /nfs/dbraw/zinc/61/25/41/569612541.db2.gz NEPSKJNASROUDR-MRDQGFSESA-N 0 0 491.544 5.039 50 5 JKBARN Cc1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)o2)c(Br)c1 ZINC000033347974 569624846 /nfs/dbraw/zinc/62/48/46/569624846.db2.gz VUEZVYLZGYJGTL-RGVLZGJSSA-N 0 0 499.342 6.162 50 5 JKBARN CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C\c3cccc([N+](=O)[O-])c3)c2C(=O)OC)C1 ZINC000033525564 569627271 /nfs/dbraw/zinc/62/72/71/569627271.db2.gz QBNFUIRPHGCBFI-CKDIWJPDSA-N 0 0 456.564 5.636 50 5 JKBARN N=C1S/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)C(=O)N1c1nccs1 ZINC000033570094 569628058 /nfs/dbraw/zinc/62/80/58/569628058.db2.gz ZDWDQLSNCDQUGM-YNQUSLBMSA-N 0 0 472.935 5.339 50 5 JKBARN O=c1c2ccccc2nc(/C=C\c2cn(Cc3ccccc3)c3ccccc23)n1-c1ccc([N+](=O)[O-])cc1 ZINC000033677329 569630540 /nfs/dbraw/zinc/63/05/40/569630540.db2.gz HPIRKNYNOGTJNZ-RGEXLXHISA-N 0 0 498.542 6.467 50 5 JKBARN O=c1c2ccccc2nc(/C=C\c2cn(Cc3ccccc3)c3ccccc23)n1-c1ccccc1[N+](=O)[O-] ZINC000033828285 569635844 /nfs/dbraw/zinc/63/58/44/569635844.db2.gz QIKVVUSTQQWKNJ-HNENSFHCSA-N 0 0 498.542 6.467 50 5 JKBARN CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)O[C@@H]1c1ccccc1OCc1cccc(Br)c1 ZINC000064819823 569636046 /nfs/dbraw/zinc/63/60/46/569636046.db2.gz GEYSPGWBRURFRA-HSZRJFAPSA-N 0 0 496.317 5.175 50 5 JKBARN CCC1(CC)O[C@H](c2ccc([N+](=O)[O-])o2)Nc2c(Br)cc(Br)cc21 ZINC000034133525 569639563 /nfs/dbraw/zinc/63/95/63/569639563.db2.gz AKQFRAWGLXXBLQ-OAHLLOKOSA-N 0 0 460.122 5.869 50 5 JKBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000033941312 569639316 /nfs/dbraw/zinc/63/93/16/569639316.db2.gz ASGLWAHJTOEKRU-KRWDZBQOSA-N 0 0 471.542 5.542 50 5 JKBARN COc1ccc(N(C(=O)c2ccc(F)cc2)C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1OC ZINC000034675638 569641158 /nfs/dbraw/zinc/64/11/58/569641158.db2.gz ZGXUEAZBHLSKEX-UHFFFAOYSA-N 0 0 493.535 5.063 50 5 JKBARN Cc1ccc(N(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000034675665 569641174 /nfs/dbraw/zinc/64/11/74/569641174.db2.gz AAMRVIQBMIXQGH-UHFFFAOYSA-N 0 0 479.602 5.072 50 5 JKBARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)Nc1ccc(Br)cc1 ZINC000034688551 569645639 /nfs/dbraw/zinc/64/56/39/569645639.db2.gz GFIRNGRYVAAFBM-UHFFFAOYSA-N 0 0 463.360 5.529 50 5 JKBARN CC[C@@H](C)N(CC(=O)N(Cc1sccc1C)Cc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034714219 569651588 /nfs/dbraw/zinc/65/15/88/569651588.db2.gz JSKXJKIHRQODKS-HXUWFJFHSA-N 0 0 479.602 5.434 50 5 JKBARN Cc1ccc(C(=O)Nc2ccc(N3CCCN(Cc4cc(F)ccc4F)C3=O)cc2)cc1[N+](=O)[O-] ZINC000034734406 569653635 /nfs/dbraw/zinc/65/36/35/569653635.db2.gz GLRSOWDSKOSLKR-UHFFFAOYSA-N 0 0 480.471 5.266 50 5 JKBARN Cc1cccc(CN2CCCN(c3ccc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)C2=O)c1 ZINC000034733938 569653701 /nfs/dbraw/zinc/65/37/01/569653701.db2.gz FLBDGBIWZOUNNT-UHFFFAOYSA-N 0 0 458.518 5.296 50 5 JKBARN Cc1ccc(C)c(CN2CCCN(c3ccc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)C2=O)c1 ZINC000034736765 569654320 /nfs/dbraw/zinc/65/43/20/569654320.db2.gz LELHNMVYNIGGJO-UHFFFAOYSA-N 0 0 472.545 5.605 50 5 JKBARN CC1CCN(c2nc3c(c(Oc4ccc(F)cc4F)n2)CN(Cc2ccc([N+](=O)[O-])cc2)CC3)CC1 ZINC000034755588 569655905 /nfs/dbraw/zinc/65/59/05/569655905.db2.gz ZKTMTKWWFAGICK-UHFFFAOYSA-N 0 0 495.530 5.250 50 5 JKBARN CC(C)c1ccccc1N1C(=O)CS[C@H]1c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000034797013 569660949 /nfs/dbraw/zinc/66/09/49/569660949.db2.gz IHTJCPDQPAXAKQ-VWLOTQADSA-N 0 0 461.543 5.749 50 5 JKBARN O=C(c1ccccc1OCc1ccccc1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)N1C1CCCCC1 ZINC000034871621 569668446 /nfs/dbraw/zinc/66/84/46/569668446.db2.gz VTVQKFYMYPAQHR-DARYULOESA-N 0 0 456.542 6.115 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@@H]1c1nc2cc(-c3ccc(C(F)(F)F)cc3)ccc2o1 ZINC000034908196 569671017 /nfs/dbraw/zinc/67/10/17/569671017.db2.gz CVRJMLOVNSCQJK-OAQYLSRUSA-N 0 0 481.430 6.399 50 5 JKBARN Cc1cc(-c2ccc3oc([C@H]4CCCN4S(=O)(=O)c4ccc([N+](=O)[O-])cc4)nc3c2)ccc1F ZINC000034909117 569671256 /nfs/dbraw/zinc/67/12/56/569671256.db2.gz FRVPOXAAQQCDLK-JOCHJYFZSA-N 0 0 481.505 5.376 50 5 JKBARN COc1ccccc1-c1ccc2oc([C@H]3CCCN3C(=O)Nc3ccc([N+](=O)[O-])cc3)nc2c1 ZINC000034908944 569671320 /nfs/dbraw/zinc/67/13/20/569671320.db2.gz JXISNXYICJBIPK-OAQYLSRUSA-N 0 0 458.474 5.781 50 5 JKBARN COCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000035176131 569677330 /nfs/dbraw/zinc/67/73/30/569677330.db2.gz OUCHBCHZOIOONR-UHFFFAOYSA-N 0 0 455.942 5.085 50 5 JKBARN COC1=CCC(C)(C)C2=C[C@@H](OSc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@]3(C)OCCC[C@H]3[C@@]12C ZINC000071786424 569698182 /nfs/dbraw/zinc/69/81/82/569698182.db2.gz UNOCMVNMUHIDMV-DAQNBYSMSA-N 0 0 490.578 5.987 50 5 JKBARN O=[N+]([O-])c1cccc(-n2cccc2/C=C2\Sc3nnc(C(F)F)n3N=C2c2ccccc2)c1 ZINC000035667048 569706052 /nfs/dbraw/zinc/70/60/52/569706052.db2.gz LYYGVOGGCXYRCF-AQTBWJFISA-N 0 0 464.457 5.314 50 5 JKBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCC2)ccc1O ZINC000079190558 569707151 /nfs/dbraw/zinc/70/71/51/569707151.db2.gz HOODCMQMHZDKMF-UHFFFAOYSA-N 0 0 459.502 5.606 50 5 biogenic JKBARN Cc1c2oc3c(nc4c(c(=O)[nH]n4C4CCCCC4)c3-c3ccc4ncccc4c3)c2ccc1O ZINC000079486107 569707448 /nfs/dbraw/zinc/70/74/48/569707448.db2.gz JFJYGQYGOIHRAN-UHFFFAOYSA-N 0 0 464.525 6.771 50 5 JKBARN CCCCc1ccc(Nc2c3ccccc3c3ccccc3c2Nc2ccc(CCCC)cc2)cc1 ZINC000085224747 569709706 /nfs/dbraw/zinc/70/97/06/569709706.db2.gz ZJXWAQVBKSOUDV-UHFFFAOYSA-N 0 0 472.676 10.165 50 5 JKBARN CCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000035794151 569711210 /nfs/dbraw/zinc/71/12/10/569711210.db2.gz DIIGVZKNGALMTC-UHFFFAOYSA-N 0 0 498.326 5.800 50 5 JKBARN CCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000035806651 569711518 /nfs/dbraw/zinc/71/15/18/569711518.db2.gz DWBIPIFDPKJCDJ-UHFFFAOYSA-N 0 0 497.433 5.512 50 5 JKBARN Cc1ccc(CN(CCc2ccccc2)C(=O)CN(CCC(C)C)Cc2ccc([N+](=O)[O-])cc2)o1 ZINC000035844983 569715562 /nfs/dbraw/zinc/71/55/62/569715562.db2.gz VNANJSOJCHYHJT-UHFFFAOYSA-N 0 0 477.605 5.616 50 5 JKBARN Cc1[nH]c(CN(C)C(=O)c2ccccc2CCc2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000089547817 569718857 /nfs/dbraw/zinc/71/88/57/569718857.db2.gz DUOOXLJVAJJLDI-UHFFFAOYSA-N 0 0 454.530 5.351 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NCc1ccco1 ZINC000035872483 569719335 /nfs/dbraw/zinc/71/93/35/569719335.db2.gz NOQQBGKKAFEXTM-VWLOTQADSA-N 0 0 479.536 6.029 50 5 JKBARN CCCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872494 569719465 /nfs/dbraw/zinc/71/94/65/569719465.db2.gz FZJVXWJBGFYPQD-XMMPIXPASA-N 0 0 455.558 6.036 50 5 JKBARN CC(C)CNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872554 569719499 /nfs/dbraw/zinc/71/94/99/569719499.db2.gz RTODXEIFVRTMBE-DEOSSOPVSA-N 0 0 473.548 6.031 50 5 JKBARN CC(C)[C@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872601 569719543 /nfs/dbraw/zinc/71/95/43/569719543.db2.gz MDRPHBGWNLPALT-NBGIEHNGSA-N 0 0 487.575 6.420 50 5 JKBARN CCCCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872604 569719551 /nfs/dbraw/zinc/71/95/51/569719551.db2.gz VATDJQYERWDNLY-VWLOTQADSA-N 0 0 487.575 6.565 50 5 JKBARN CC[C@@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872610 569719594 /nfs/dbraw/zinc/71/95/94/569719594.db2.gz NLBGRUNQPDVEPR-DVECYGJZSA-N 0 0 473.548 6.174 50 5 JKBARN CCCCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872685 569719622 /nfs/dbraw/zinc/71/96/22/569719622.db2.gz BARDCOKCZIYIQR-VWLOTQADSA-N 0 0 487.575 6.565 50 5 JKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCc1ccccc1F ZINC000095471442 569723461 /nfs/dbraw/zinc/72/34/61/569723461.db2.gz PAIODWIULGGAPD-QRVIBDJDSA-N 0 0 494.500 5.558 50 5 JKBARN O=c1[nH]n(C2CCCCC2)c2nc3c4ccc(O)cc4oc3c(C3=Cc4ccccc4OC3)c12 ZINC000095476098 569724329 /nfs/dbraw/zinc/72/43/29/569724329.db2.gz GANIPQWXOUVHNH-UHFFFAOYSA-N 0 0 453.498 6.180 50 5 JKBARN COc1ccc(C)cc1N1C(=O)CS[C@H]1c1ccccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000035910167 569725400 /nfs/dbraw/zinc/72/54/00/569725400.db2.gz LFOJDOBIMGLIRU-VWLOTQADSA-N 0 0 477.542 5.251 50 5 JKBARN CC(C)c1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000035910431 569725718 /nfs/dbraw/zinc/72/57/18/569725718.db2.gz AUGRAMMSCFWGRP-VWLOTQADSA-N 0 0 461.543 5.749 50 5 JKBARN Cc1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)cc1 ZINC000035910869 569726034 /nfs/dbraw/zinc/72/60/34/569726034.db2.gz WMWKIRLTACKCTP-QHCPKHFHSA-N 0 0 467.934 5.588 50 5 JKBARN Cc1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)cc1C ZINC000035910813 569726104 /nfs/dbraw/zinc/72/61/04/569726104.db2.gz CFWJERBZNGATCV-DEOSSOPVSA-N 0 0 481.961 5.896 50 5 JKBARN Cc1cc(-c2c(C)nc3c(OCc4ccc([N+](=O)[O-])cc4)cccn3c2=O)nn1-c1cc(C)ccc1C ZINC000035911421 569726614 /nfs/dbraw/zinc/72/66/14/569726614.db2.gz MEEWOSZWKIKVGP-UHFFFAOYSA-N 0 0 495.539 5.268 50 5 JKBARN CCOc1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)cc1 ZINC000035912157 569727256 /nfs/dbraw/zinc/72/72/56/569727256.db2.gz HVDJKLDJROQDCH-RUZDIDTESA-N 0 0 477.542 5.333 50 5 JKBARN Cc1ccc(N2C(=O)CS[C@@H]2c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1C ZINC000035912257 569727325 /nfs/dbraw/zinc/72/73/25/569727325.db2.gz RNRWHZFRXKTYOT-RUZDIDTESA-N 0 0 461.543 5.551 50 5 JKBARN CCc1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cc1 ZINC000035912455 569727562 /nfs/dbraw/zinc/72/75/62/569727562.db2.gz YMAANYBJAONORJ-DEOSSOPVSA-N 0 0 481.961 5.842 50 5 JKBARN CCOc1ccccc1N1C(=O)CS[C@@H]1c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000035924902 569728431 /nfs/dbraw/zinc/72/84/31/569728431.db2.gz ZVIZUQISCHBSLQ-XMMPIXPASA-N 0 0 463.515 5.024 50 5 JKBARN CCOc1ccccc1N1C(=O)CS[C@@H]1c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000035924994 569728533 /nfs/dbraw/zinc/72/85/33/569728533.db2.gz NUNUDAWFKWOJJY-XMMPIXPASA-N 0 0 463.515 5.024 50 5 JKBARN CC(C)(C)c1ccc([C@@H](O)CCC[N+]2([O-])CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000095909202 569729465 /nfs/dbraw/zinc/72/94/65/569729465.db2.gz CFDFVVYPNXXEDN-PDVTVRNYSA-N 0 0 487.684 6.458 50 5 JKBARN Cc1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1F ZINC000035928604 569731156 /nfs/dbraw/zinc/73/11/56/569731156.db2.gz BZPAQGDZURMBTE-QHCPKHFHSA-N 0 0 451.479 5.073 50 5 JKBARN COc1ccc(Cn2cc([C@H](CC(=O)N3CCCC3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000096277789 569739956 /nfs/dbraw/zinc/73/99/56/569739956.db2.gz VLLXFXNNXPJORC-AREMUKBSSA-N 0 0 483.568 5.751 50 5 JKBARN Cc1ccc([P@@](/C=C2\N(C)c3ccccc3C2(C)C)(=Nc2cc([N+](=O)[O-])ccc2C)N(C)C)o1 ZINC000096399328 569740298 /nfs/dbraw/zinc/74/02/98/569740298.db2.gz JBFQPNFHSWSSTH-NVVJZFEISA-N 0 0 478.533 6.708 50 5 JKBARN CCc1ccc(N(C(C)=O)c2nc(COC(=O)/C=C\c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000096477229 569740487 /nfs/dbraw/zinc/74/04/87/569740487.db2.gz CAUKVABWYVESKX-XFXZXTDPSA-N 0 0 451.504 5.055 50 5 JKBARN Cc1c([C@H](Nc2ccc3ccccc3c2)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C ZINC000096581991 569741918 /nfs/dbraw/zinc/74/19/18/569741918.db2.gz TUOYUPMYLADBNG-HHHXNRCGSA-N 0 0 464.525 5.747 50 5 JKBARN CCOc1ccc(C=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000100045960 569751932 /nfs/dbraw/zinc/75/19/32/569751932.db2.gz CKYWWNXXCWAQKG-UHFFFAOYSA-N 0 0 478.373 5.287 50 5 JKBARN COc1ccc(N(Cc2cccc(C(F)(F)F)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000036247160 569757694 /nfs/dbraw/zinc/75/76/94/569757694.db2.gz FDDZIDJQCHMSMS-UHFFFAOYSA-N 0 0 466.437 5.018 50 5 JKBARN O=[N+]([O-])c1cc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)ccc1Cl ZINC000100671085 569766433 /nfs/dbraw/zinc/76/64/33/569766433.db2.gz LXEIBKSEUDAIAD-UGKGYDQZSA-N 0 0 474.731 6.797 50 5 JKBARN O=c1cc(Cl)c2cc(Nc3ccccc3)c3c(=O)cc(Cl)c4cc(Nc5ccccc5)c1c2c43 ZINC000100706139 569767324 /nfs/dbraw/zinc/76/73/24/569767324.db2.gz HEWIYTYJTYMEBG-UHFFFAOYSA-N 0 0 483.354 7.536 50 5 JKBARN Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000036352133 569771161 /nfs/dbraw/zinc/77/11/61/569771161.db2.gz RBONWUDRQGSACW-GGAORHGYSA-N 0 0 464.319 5.908 50 5 JKBARN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000036352184 569771355 /nfs/dbraw/zinc/77/13/55/569771355.db2.gz WTVJLSVGIAMVHZ-GMAHTHKFSA-N 0 0 454.313 6.452 50 5 JKBARN O=C(Nc1nc2n(n1)[C@H](c1ccccc1)CC(c1ccc(Cl)cc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000100840586 569772060 /nfs/dbraw/zinc/77/20/60/569772060.db2.gz OFSAYDZMVDYQKP-NRFANRHFSA-N 0 0 472.892 5.148 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 ZINC000036372939 569773618 /nfs/dbraw/zinc/77/36/18/569773618.db2.gz VSKQRNGGDJUYNI-AZGAKELHSA-N 0 0 455.901 6.644 50 5 JKBARN O=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2)c1cccc([N+](=O)[O-])c1 ZINC000101019183 569779617 /nfs/dbraw/zinc/77/96/17/569779617.db2.gz SLQVSVBNEVKVLP-NRFANRHFSA-N 0 0 472.892 5.148 50 5 JKBARN O=C(Nc1sc2ccccc2c(=O)c1-c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000101083971 569781950 /nfs/dbraw/zinc/78/19/50/569781950.db2.gz ZRETYNPCWLIMFP-UHFFFAOYSA-N 0 0 481.327 5.852 50 5 JKBARN Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)NCc3ccccc3)c2)cc1 ZINC000037280380 569782538 /nfs/dbraw/zinc/78/25/38/569782538.db2.gz MQSGFNCPKYFFHT-UHFFFAOYSA-N 0 0 493.563 5.609 50 5 JKBARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000101124411 569783657 /nfs/dbraw/zinc/78/36/57/569783657.db2.gz GAQHEKKVQACGCE-XRHLQHRESA-N 0 0 471.513 6.241 50 5 JKBARN Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101147917 569784647 /nfs/dbraw/zinc/78/46/47/569784647.db2.gz TZGJHJKWADXIOC-NXCFDTQHSA-N 0 0 479.492 5.108 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1)N1CCOCC1 ZINC000037380158 569784847 /nfs/dbraw/zinc/78/48/47/569784847.db2.gz KBRHGUWGLYLSFO-VWLOTQADSA-N 0 0 487.531 5.118 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1)N1CCCC1 ZINC000037380721 569785024 /nfs/dbraw/zinc/78/50/24/569785024.db2.gz HBDRCLUYSVWTFP-RUZDIDTESA-N 0 0 471.532 5.881 50 5 JKBARN CC(C)CNC(=O)C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1 ZINC000037380701 569785035 /nfs/dbraw/zinc/78/50/35/569785035.db2.gz PTJAECZWRXAIMA-RUZDIDTESA-N 0 0 473.548 6.031 50 5 JKBARN CCN1CCN(C(=O)C[C@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2cccc(Oc3ccccc3)c2)CC1 ZINC000037381624 569785135 /nfs/dbraw/zinc/78/51/35/569785135.db2.gz DCDFVLSODOTUAF-VWLOTQADSA-N 0 0 498.583 5.555 50 5 JKBARN Cc1ccc(-c2nc3cc(Cl)ccc3c(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)n2)cc1 ZINC000037382837 569785248 /nfs/dbraw/zinc/78/52/48/569785248.db2.gz QZPWJHCULYJFFU-UHFFFAOYSA-N 0 0 487.947 5.129 50 5 JKBARN CC(C)Oc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000037384893 569785948 /nfs/dbraw/zinc/78/59/48/569785948.db2.gz WWVPAMGPYTZWNT-UHFFFAOYSA-N 0 0 461.453 5.021 50 5 JKBARN COc1cc(OC)c([C@@H]2c3cccn3CCCN2Cc2cc([N+](=O)[O-])ccc2Cl)cc1OC ZINC000037522714 569792863 /nfs/dbraw/zinc/79/28/63/569792863.db2.gz IZDGFVVHWHDFCD-XMMPIXPASA-N 0 0 471.941 5.071 50 5 JKBARN COc1cc(OC)c([C@H]2c3cccn3CCCN2Cc2cc([N+](=O)[O-])ccc2Cl)cc1OC ZINC000037522715 569792879 /nfs/dbraw/zinc/79/28/79/569792879.db2.gz IZDGFVVHWHDFCD-DEOSSOPVSA-N 0 0 471.941 5.071 50 5 JKBARN COc1ccc(-c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)oc3ccc(Cl)cc3c2=O)cc1OC ZINC000101337060 569793464 /nfs/dbraw/zinc/79/34/64/569793464.db2.gz QGLJRBQOGGXHJB-UHFFFAOYSA-N 0 0 480.860 5.291 50 5 JKBARN O=[N+]([O-])c1cccc(CN2CCC(N(c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000037560576 569795706 /nfs/dbraw/zinc/79/57/06/569795706.db2.gz SJKVDXIKXOMGJM-UHFFFAOYSA-N 0 0 485.993 5.108 50 5 JKBARN Cc1ccc(N(C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000037570543 569795758 /nfs/dbraw/zinc/79/57/58/569795758.db2.gz YIXKGHZNTKEWTO-UHFFFAOYSA-N 0 0 479.602 5.072 50 5 JKBARN O=c1nc2n(nc1-c1ccc(F)cc1)[C@H](/C(Cl)=C\c1ccc([N+](=O)[O-])cc1)Nc1ccccc1-2 ZINC000101459230 569798390 /nfs/dbraw/zinc/79/83/90/569798390.db2.gz YHHULYYWKAISET-UOCRBVKVSA-N 0 0 475.867 5.224 50 5 JKBARN CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 ZINC000101629693 569802166 /nfs/dbraw/zinc/80/21/66/569802166.db2.gz WSFCRRXLFQENNS-VMGOQZOXSA-N 0 0 492.531 5.310 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1ccc(Cl)cc1 ZINC000102129681 569809968 /nfs/dbraw/zinc/80/99/68/569809968.db2.gz CGCYAGBDMYXIFT-UHFFFAOYSA-N 0 0 492.231 5.714 50 5 JKBARN O=[N+]([O-])c1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 ZINC000039579374 569810892 /nfs/dbraw/zinc/81/08/92/569810892.db2.gz YGRADYFXXMCYCL-UNMCSNQZSA-N 0 0 484.737 6.253 50 5 JKBARN O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(Cl)cc3)n2)cc1 ZINC000039959729 569812586 /nfs/dbraw/zinc/81/25/86/569812586.db2.gz GRTPIDTTZAJGEB-FQEVSTJZSA-N 0 0 466.975 6.789 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000102453423 569813289 /nfs/dbraw/zinc/81/32/89/569813289.db2.gz QDCRAZKZLXJLPN-HXUWFJFHSA-N 0 0 459.424 5.950 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000102453403 569813291 /nfs/dbraw/zinc/81/32/91/569813291.db2.gz AJBNXOLLKFBPFF-AREMUKBSSA-N 0 0 498.608 7.258 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000102453465 569813293 /nfs/dbraw/zinc/81/32/93/569813293.db2.gz SEHVMRXGZOJGFN-SANMLTNESA-N 0 0 483.524 6.685 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccc([N+](=O)[O-])s1 ZINC000102453407 569813302 /nfs/dbraw/zinc/81/33/02/569813302.db2.gz ICNJVZPNARQHCH-SANMLTNESA-N 0 0 487.581 6.692 50 5 JKBARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccccc1 ZINC000102500771 569813671 /nfs/dbraw/zinc/81/36/71/569813671.db2.gz BMHJHKFLXMKPMF-NFQMXDRXSA-N 0 0 453.498 6.165 50 5 JKBARN O=C(N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1)C(F)(F)F ZINC000102538409 569814092 /nfs/dbraw/zinc/81/40/92/569814092.db2.gz MRHQHQDNGKUIQB-WNSKOXEYSA-N 0 0 497.429 6.300 50 5 JKBARN O=C(N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccco1)C(F)(F)F ZINC000102538419 569814104 /nfs/dbraw/zinc/81/41/04/569814104.db2.gz MRHQHQDNGKUIQB-NPMXOYFQSA-N 0 0 497.429 6.300 50 5 JKBARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccco1 ZINC000102648392 569815041 /nfs/dbraw/zinc/81/50/41/569815041.db2.gz HIPOUBMEQUKABJ-AFJIDDCJSA-N 0 0 499.567 7.318 50 5 JKBARN O=c1nc(C(Cl)=Cc2cc([N+](=O)[O-])c(F)cc2F)[nH]c2scc(-c3cccs3)c21 ZINC000040116063 569816482 /nfs/dbraw/zinc/81/64/82/569816482.db2.gz RCBDHBOHZAJOCB-WMZJFQQLSA-N 0 0 451.863 6.049 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CNc1ccccc1Oc1ncc(Cl)cc1Cl ZINC000040135364 569817417 /nfs/dbraw/zinc/81/74/17/569817417.db2.gz GVAFMCHQKOXHRR-UHFFFAOYSA-N 0 0 463.277 5.148 50 5 JKBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4c(F)cccc4Cl)[C@@H]3C2=O)c(C)c1 ZINC000102766473 569823064 /nfs/dbraw/zinc/82/30/64/569823064.db2.gz XRNUNXKWWYCCAH-RJGXRXQPSA-N 0 0 495.894 5.055 50 5 JKBARN CC(C)(C)[P@@](=NC(=O)c1ccc([N+](=O)[O-])cc1)(Nc1cccc(C(F)(F)F)c1)c1ccncc1 ZINC000102940856 569829461 /nfs/dbraw/zinc/82/94/61/569829461.db2.gz XQIZSLHUCHADSG-UUWRZZSWSA-N 0 0 490.422 6.501 50 5 JKBARN CCOc1ccc(N2C(=O)c3ccccc3C(=CNc3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000103004429 569831540 /nfs/dbraw/zinc/83/15/40/569831540.db2.gz GZPRXIRDYWWBOC-XSFVSMFZSA-N 0 0 463.877 5.287 50 5 JKBARN CCCCCCOc1c2ccc(C(C)=O)cc2c2cc(C(C)=O)ccc2c1OCCCCCC ZINC000043214912 569838171 /nfs/dbraw/zinc/83/81/71/569838171.db2.gz PUSYOWHMHDNHJB-UHFFFAOYSA-N 0 0 462.630 8.316 50 5 JKBARN O=[N+]([O-])c1ccc2c(c1)c(Sc1c3ccccc3c([N+](=O)[O-])cc1[N+](=O)[O-])ccc2[N+](=O)[O-] ZINC000104234504 569843817 /nfs/dbraw/zinc/84/38/17/569843817.db2.gz VPELNDLWFQMEHF-UHFFFAOYSA-N 0 0 466.387 5.777 50 5 JKBARN O=c1nc2n(nc1-c1ccc(F)cc1)[C@@H](/C(Cl)=C/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1-2 ZINC000104240533 569843839 /nfs/dbraw/zinc/84/38/39/569843839.db2.gz YHHULYYWKAISET-FMTUWFKASA-N 0 0 475.867 5.224 50 5 JKBARN COC(=O)CN1[C@@H](c2cccc([N+](=O)[O-])c2)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000049593412 569849448 /nfs/dbraw/zinc/84/94/48/569849448.db2.gz DMMHNRQEFOHLAQ-GOTSBHOMSA-N 0 0 482.334 5.046 50 5 JKBARN C[C@@H]1C/C(=C/c2ccc([N+](=O)[O-])cc2)C2=NN(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1 ZINC000051330369 569851952 /nfs/dbraw/zinc/85/19/52/569851952.db2.gz GGPSCMHZXCLZBZ-DYQPHHSUSA-N 0 0 468.513 6.550 50 5 JKBARN Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]3CSCN3[C@@]23C(=O)Nc2ccc(C)cc23)cc1 ZINC000105346136 569852886 /nfs/dbraw/zinc/85/28/86/569852886.db2.gz QEKIEKMHKQUNFP-YKKMPQLRSA-N 0 0 499.592 5.030 50 5 JKBARN C[C@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)C(=O)N1[C@@H](C)CCC[C@@H]1C ZINC000107078258 569856214 /nfs/dbraw/zinc/85/62/14/569856214.db2.gz FCUDTFSZOAMCDU-BZSNNMDCSA-N 0 0 465.579 5.113 50 5 JKBARN Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000137670579 569865140 /nfs/dbraw/zinc/86/51/40/569865140.db2.gz TZGJHJKWADXIOC-JIMJEQGWSA-N 0 0 479.492 5.108 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc([N+](=O)[O-])ccc3Cl)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000137915821 569865424 /nfs/dbraw/zinc/86/54/24/569865424.db2.gz DBBQJJJRVZFRHU-ISJGIBHGSA-N 0 0 499.910 5.453 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)n1 ZINC000148288908 569867932 /nfs/dbraw/zinc/86/79/32/569867932.db2.gz SKOXSGNLZJALPP-BUDVTEDQSA-N 0 0 467.576 5.371 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4cccs4)C[C@H](C)C[C@@H]3[C@@H]2c2cccs2)n1 ZINC000169620054 569868400 /nfs/dbraw/zinc/86/84/00/569868400.db2.gz ZIIBGJLLXHGQHL-ILUQMQFZSA-N 0 0 481.603 5.617 50 5 JKBARN COc1ccc(CCOc2ccc(-c3c4c[nH]nc4nc4c5ccc(O)cc5oc43)cc2)cc1 ZINC000217906695 569882030 /nfs/dbraw/zinc/88/20/30/569882030.db2.gz XGDALQWZTHQRGT-UHFFFAOYSA-N 0 0 451.482 5.860 50 5 biogenic JKBARN COc1cc(Br)cc2c1O[C@@H](c1ccc([N+](=O)[O-])cc1)N1N=C(c3ccco3)C[C@@H]21 ZINC000226415808 570038013 /nfs/dbraw/zinc/03/80/13/570038013.db2.gz GQXFCZYDPCPUCS-UWJYYQICSA-N 0 0 470.279 5.201 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2C(=O)N1c1ccccc1 ZINC000226939223 570039550 /nfs/dbraw/zinc/03/95/50/570039550.db2.gz YAGSEIQCOXLKEW-CCDWMCETSA-N 0 0 497.532 5.374 50 5 JKBARN CN(C)c1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@@H]2[N+](=O)[O-])cc1 ZINC000229817199 570041290 /nfs/dbraw/zinc/04/12/90/570041290.db2.gz WGCKGYUFBBLHEK-KEVKATSASA-N 0 0 473.960 5.302 50 5 JKBARN O=C(c1ccc(Br)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@H]2C=Cc3ccccc3N21 ZINC000229950555 570042711 /nfs/dbraw/zinc/04/27/11/570042711.db2.gz NVSRYIFVBUTHEE-LWSSLDFYSA-N 0 0 475.342 5.345 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000239347223 570051117 /nfs/dbraw/zinc/05/11/17/570051117.db2.gz MLWVGOLPNXWRCB-GMAHTHKFSA-N 0 0 480.318 5.608 50 5 JKBARN Cc1ccc(S(=O)(=O)N2N=C(c3ccccc3[N+](=O)[O-])C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000241644312 570053406 /nfs/dbraw/zinc/05/34/06/570053406.db2.gz PPWNLAOYTCCYBM-QFIPXVFZSA-N 0 0 455.923 5.097 50 5 JKBARN Cc1ccc(S(=O)(=O)N2N=C(c3ccccc3[N+](=O)[O-])C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000241644311 570053412 /nfs/dbraw/zinc/05/34/12/570053412.db2.gz PPWNLAOYTCCYBM-JOCHJYFZSA-N 0 0 455.923 5.097 50 5 JKBARN CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)o1 ZINC000245228665 570055867 /nfs/dbraw/zinc/05/58/67/570055867.db2.gz BMQPNMDZRZVTKY-KNQAVFIVSA-N 0 0 468.307 5.755 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1OC ZINC000245245718 570059035 /nfs/dbraw/zinc/05/90/35/570059035.db2.gz GIZACVMZELPADB-YKSBVNFPSA-N 0 0 465.893 5.508 50 5 JKBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4c(F)cccc4Cl)[C@H]3C2=O)c(C)c1 ZINC000245247802 570059445 /nfs/dbraw/zinc/05/94/45/570059445.db2.gz XRNUNXKWWYCCAH-DNVJHFABSA-N 0 0 495.894 5.055 50 5 JKBARN C[C@@H]1C/C(=C/c2ccc([N+](=O)[O-])cc2)C2=NN(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1 ZINC000245255232 570059965 /nfs/dbraw/zinc/05/99/65/570059965.db2.gz GGPSCMHZXCLZBZ-BSPRQJLUSA-N 0 0 468.513 6.550 50 5 JKBARN COc1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@@H]2[N+](=O)[O-])cc1 ZINC000252441434 570080579 /nfs/dbraw/zinc/08/05/79/570080579.db2.gz VNLGKTVCIIXHRS-WSOYEBOPSA-N 0 0 460.917 5.245 50 5 JKBARN Cc1c(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)ccc2c3ccccc3c(=O)oc12 ZINC000253369843 570095113 /nfs/dbraw/zinc/09/51/13/570095113.db2.gz IROVLYVALARNJR-HXUWFJFHSA-N 0 0 453.535 5.490 50 5 JKBARN Cc1ccccc1S(=O)(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000253428773 570098890 /nfs/dbraw/zinc/09/88/90/570098890.db2.gz RHCFBDXUEQIAGS-OAQYLSRUSA-N 0 0 455.923 5.097 50 5 JKBARN Cc1ccccc1S(=O)(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccccc1[N+](=O)[O-] ZINC000253428760 570098921 /nfs/dbraw/zinc/09/89/21/570098921.db2.gz RHCFBDXUEQIAGS-NRFANRHFSA-N 0 0 455.923 5.097 50 5 JKBARN C[C@]12CC[C@@H]3C(=CC=C4C[C@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@@]43C)[C@@H]1CCC2=O ZINC000253596029 570104159 /nfs/dbraw/zinc/10/41/59/570104159.db2.gz MBYUCOJPRJCSOR-MXNGIANISA-N 0 0 480.517 5.480 50 5 JKBARN C[C@@]12CCC[C@@H]1[C@H]1CC=C3C[C@@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC[C@]3(C)[C@@H]1CC2 ZINC000257347381 570152166 /nfs/dbraw/zinc/15/21/66/570152166.db2.gz GILPMOAHSFSFMF-QQINFNOISA-N 0 0 468.550 6.381 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H]([N+](=O)[O-])[C@@]4(Cl)CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257348785 570152585 /nfs/dbraw/zinc/15/25/85/570152585.db2.gz IUOUNLSFGGCHFC-KYPVLXPRSA-N 0 0 466.106 7.293 50 5 JKBARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3C[C@@H]([N+](=O)[O-])[C@H]2C1 ZINC000257349094 570152705 /nfs/dbraw/zinc/15/27/05/570152705.db2.gz LKHJDALEYCAKSL-HCDAQJNDSA-N 0 0 475.714 7.295 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@](Cl)([N+](=O)[O-])[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]21C ZINC000257349721 570152968 /nfs/dbraw/zinc/15/29/68/570152968.db2.gz QOMCHSBQXXXJGP-MHTDWNNASA-N 0 0 452.123 8.320 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@](Cl)([N+](=O)[O-])[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257349720 570152992 /nfs/dbraw/zinc/15/29/92/570152992.db2.gz QOMCHSBQXXXJGP-JTSZXDJESA-N 0 0 452.123 8.320 50 5 JKBARN C[C@]12CCC[C@@H]1[C@@H]1C[C@@H]3O[C@@]34C[C@H](OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC[C@]4(C)[C@H]1CC2 ZINC000257350042 570153029 /nfs/dbraw/zinc/15/30/29/570153029.db2.gz UHBQQROSQQYOOK-WHKHIJOSSA-N 0 0 484.549 5.593 50 5 JKBARN C[C@]12CCC[C@@H]1[C@@H]1C[C@@H]3O[C@@]34C[C@H](OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC[C@@]4(C)[C@H]1CC2 ZINC000257350040 570153106 /nfs/dbraw/zinc/15/31/06/570153106.db2.gz UHBQQROSQQYOOK-JNSRODBZSA-N 0 0 484.549 5.593 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@](Cl)([N+](=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257350209 570153125 /nfs/dbraw/zinc/15/31/25/570153125.db2.gz VPFGMEFQGQTRJH-BEEPHYPTSA-N 0 0 452.123 8.320 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@](Cl)([N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@]21C ZINC000257350211 570153184 /nfs/dbraw/zinc/15/31/84/570153184.db2.gz VPFGMEFQGQTRJH-NAFFBZQJSA-N 0 0 452.123 8.320 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@](Cl)([N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000257350212 570153201 /nfs/dbraw/zinc/15/32/01/570153201.db2.gz VPFGMEFQGQTRJH-YQKSWFCJSA-N 0 0 452.123 8.320 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@](Cl)([N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@]21C ZINC000257358643 570153775 /nfs/dbraw/zinc/15/37/75/570153775.db2.gz VPFGMEFQGQTRJH-QCYZZNICSA-N 0 0 452.123 8.320 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@](Cl)([N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000257358644 570153797 /nfs/dbraw/zinc/15/37/97/570153797.db2.gz VPFGMEFQGQTRJH-ULFSDKRUSA-N 0 0 452.123 8.320 50 5 JKBARN COc1cc2ccc3c(CCN(C)C(=O)Nc4ccccc4)cc(OC)c(OC)c3c2cc1OC ZINC000263585786 570171377 /nfs/dbraw/zinc/17/13/77/570171377.db2.gz MLKPUSJOBNLYJC-UHFFFAOYSA-N 0 0 474.557 5.734 50 5 biogenic JKBARN COc1cc2ccc3c(CCN(C)C(=O)c4c(F)cccc4F)cc(OC)c(OC)c3c2cc1OC ZINC000263586335 570171746 /nfs/dbraw/zinc/17/17/46/570171746.db2.gz SSTNPGQZEDOODL-UHFFFAOYSA-N 0 0 495.522 5.620 50 5 biogenic JKBARN COc1ccc(-c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c3ccccc3n2)c(OC)c1 ZINC000000657362 193880825 /nfs/dbraw/zinc/88/08/25/193880825.db2.gz ZRXCYWONRPVLMP-UHFFFAOYSA-N 0 0 459.458 5.088 50 5 JKBARN O=c1c2c(-c3ccc(Cl)cc3)csc2nc2c3ccccc3c(NCc3ccco3)nn12 ZINC000000944642 193988963 /nfs/dbraw/zinc/98/89/63/193988963.db2.gz POLSGZBNCMSKQI-UHFFFAOYSA-N 0 0 458.930 5.983 50 5 JKBARN O=C1S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1CCOc1ccc([N+](=O)[O-])cc1 ZINC000000976792 193995418 /nfs/dbraw/zinc/99/54/18/193995418.db2.gz UQKMRTBAZBONCC-XYGWBWBKSA-N 0 0 499.548 5.713 50 5 JKBARN Cc1cccc(Oc2cc(NC(=O)c3cc4nc(-c5ccccc5)cc(C)n4n3)cc([N+](=O)[O-])c2)c1 ZINC000001013667 194003407 /nfs/dbraw/zinc/00/34/07/194003407.db2.gz IBMMVURXKVBWSZ-UHFFFAOYSA-N 0 0 479.496 5.966 50 5 JKBARN O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001059126 194012047 /nfs/dbraw/zinc/01/20/47/194012047.db2.gz HIBPLHUVQWAIAW-UHFFFAOYSA-N 0 0 470.938 5.235 50 5 JKBARN COc1cc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])cc1OC ZINC000001076211 194018236 /nfs/dbraw/zinc/01/82/36/194018236.db2.gz VUAQDZNDJVWVNG-UHFFFAOYSA-N 0 0 489.406 5.135 50 5 JKBARN O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001064497 194013397 /nfs/dbraw/zinc/01/33/97/194013397.db2.gz PBTFRFROOOUODQ-UHFFFAOYSA-N 0 0 469.828 5.654 50 5 JKBARN O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001064578 194013406 /nfs/dbraw/zinc/01/34/06/194013406.db2.gz XXZNWUKZPSMOFE-UHFFFAOYSA-N 0 0 459.849 5.494 50 5 JKBARN Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001064784 194013634 /nfs/dbraw/zinc/01/36/34/194013634.db2.gz RMPJUSOFBKEQLG-UHFFFAOYSA-N 0 0 457.421 5.289 50 5 JKBARN COc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)nc2c1 ZINC000001065258 194013750 /nfs/dbraw/zinc/01/37/50/194013750.db2.gz YUPZGLLXLGZUGO-UHFFFAOYSA-N 0 0 469.453 6.232 50 5 JKBARN COc1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3)nc2c1 ZINC000001065442 194013825 /nfs/dbraw/zinc/01/38/25/194013825.db2.gz YRGJYXCGNCCWFL-UHFFFAOYSA-N 0 0 455.426 5.924 50 5 JKBARN COc1ccc(NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1 ZINC000001066572 194014392 /nfs/dbraw/zinc/01/43/92/194014392.db2.gz MPIVJSWNYSPWGW-UHFFFAOYSA-N 0 0 462.380 5.675 50 5 JKBARN COC(=O)c1c2ccc3c4ccccc4ccc3n2c(C(=O)c2cccc(OC)c2)c1C(=O)OC ZINC000001096663 194023342 /nfs/dbraw/zinc/02/33/42/194023342.db2.gz MZFILCYSCIQSKZ-UHFFFAOYSA-N 0 0 467.477 5.059 50 5 JKBARN Cc1cc(C(F)F)n2nc(C(=O)Nc3cc(Sc4ccc(Cl)cc4)cc([N+](=O)[O-])c3)nc2n1 ZINC000001111391 194027800 /nfs/dbraw/zinc/02/78/00/194027800.db2.gz SIIZLYILDAGOKN-UHFFFAOYSA-N 0 0 490.879 5.335 50 5 JKBARN COc1ccc([C@@H]2[C@H](Oc3ccc(Cl)cc3C)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000001077273 194018812 /nfs/dbraw/zinc/01/88/12/194018812.db2.gz VSKKSTHGHXWBAZ-PKTZIBPZSA-N 0 0 468.893 5.109 50 5 JKBARN COc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1[N+](=O)[O-] ZINC000001077695 194019037 /nfs/dbraw/zinc/01/90/37/194019037.db2.gz JUFAOFKFERFYNH-UHFFFAOYSA-N 0 0 450.834 5.283 50 5 JKBARN COc1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001079118 194019675 /nfs/dbraw/zinc/01/96/75/194019675.db2.gz VUFBCXVVKBMECO-QHCPKHFHSA-N 0 0 456.454 5.076 50 5 JKBARN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)c2ccc(Cl)cc2C)cc1 ZINC000001117767 194030826 /nfs/dbraw/zinc/03/08/26/194030826.db2.gz TWBXEOQDLALDEE-UHFFFAOYSA-N 0 0 487.965 5.007 50 5 JKBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1CCc1ccccc1 ZINC000001118887 194032070 /nfs/dbraw/zinc/03/20/70/194032070.db2.gz WWYYDFPDGCYQEV-QFIPXVFZSA-N 0 0 460.873 5.143 50 5 JKBARN Cc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001123689 194035140 /nfs/dbraw/zinc/03/51/40/194035140.db2.gz OXDRWEXNKLBEOW-QFIPXVFZSA-N 0 0 460.873 5.408 50 5 JKBARN CCOc1ccccc1Oc1c(C)oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2c1=O ZINC000001124658 194035347 /nfs/dbraw/zinc/03/53/47/194035347.db2.gz VBFIUTHZXIPXJC-UHFFFAOYSA-N 0 0 461.426 5.420 50 5 JKBARN O=C(OCc1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1)[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000001125042 194035589 /nfs/dbraw/zinc/03/55/89/194035589.db2.gz YZHWKKZSPOYXQK-QGZVFWFLSA-N 0 0 466.877 5.137 50 5 JKBARN COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)scc1-c1cccc(Br)c1 ZINC000001114232 194029033 /nfs/dbraw/zinc/02/90/33/194029033.db2.gz IQLGJFRPHOGNCC-UHFFFAOYSA-N 0 0 461.293 5.125 50 5 JKBARN Cc1c(C(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cccc1[N+](=O)[O-] ZINC000001114822 194029087 /nfs/dbraw/zinc/02/90/87/194029087.db2.gz SWZRZRNBOZRBRT-UHFFFAOYSA-N 0 0 453.252 5.121 50 5 JKBARN COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3n2)cc1Cl ZINC000001144376 194046765 /nfs/dbraw/zinc/04/67/65/194046765.db2.gz SQSUHKCJFGIWTM-UHFFFAOYSA-N 0 0 472.288 5.205 50 5 JKBARN Cc1ccc(OCCn2c(=O)c3ccccc3nc2-c2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000001145663 194047419 /nfs/dbraw/zinc/04/74/19/194047419.db2.gz IBFGUQBHVGXFNZ-UHFFFAOYSA-N 0 0 480.318 5.122 50 5 JKBARN Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 ZINC000001131117 194039093 /nfs/dbraw/zinc/03/90/93/194039093.db2.gz SCVGGKTWLXQUCD-QGZVFWFLSA-N 0 0 459.531 5.270 50 5 JKBARN Cc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 ZINC000001131120 194039151 /nfs/dbraw/zinc/03/91/51/194039151.db2.gz SCVGGKTWLXQUCD-KRWDZBQOSA-N 0 0 459.531 5.270 50 5 JKBARN O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)Nc1ccc(Br)cc1Cl ZINC000001131960 194039926 /nfs/dbraw/zinc/03/99/26/194039926.db2.gz HGOMCKBOUAUNRC-UHFFFAOYSA-N 0 0 458.746 5.351 50 5 JKBARN O=C(Nc1ccc(-c2noc(-c3ccccc3[N+](=O)[O-])n2)cc1)c1cccc(Br)c1 ZINC000001139101 194043566 /nfs/dbraw/zinc/04/35/66/194043566.db2.gz HHRFBVXBKVAISM-UHFFFAOYSA-N 0 0 465.263 5.327 50 5 JKBARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000001140263 194044503 /nfs/dbraw/zinc/04/45/03/194044503.db2.gz OVXHNOHHDCUTOC-UHFFFAOYSA-N 0 0 475.313 6.241 50 5 JKBARN O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCCc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000001141086 194044828 /nfs/dbraw/zinc/04/48/28/194044828.db2.gz GWHUJZZMSGOBHJ-UHFFFAOYSA-N 0 0 458.301 5.126 50 5 JKBARN O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)Nc1ccc(Cl)cc1 ZINC000001142254 194045432 /nfs/dbraw/zinc/04/54/32/194045432.db2.gz AFDYPXISUIHUOR-UHFFFAOYSA-N 0 0 465.922 5.227 50 5 JKBARN COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2cccc([N+](=O)[O-])c2)CC[C@H](C)C3)cc1 ZINC000001148034 194049279 /nfs/dbraw/zinc/04/92/79/194049279.db2.gz SOBIKOKPBDJRKF-HNNXBMFYSA-N 0 0 479.558 5.223 50 5 JKBARN C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000001148719 194049463 /nfs/dbraw/zinc/04/94/63/194049463.db2.gz CYSUBPLGSZYQTJ-CYBMUJFWSA-N 0 0 453.495 5.425 50 5 JKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(OC)c([N+](=O)[O-])c3)c3cccc(C)c3n2)cc1 ZINC000001170897 194059543 /nfs/dbraw/zinc/05/95/43/194059543.db2.gz OTQMACGKJLFEBE-UHFFFAOYSA-N 0 0 486.480 5.175 50 5 JKBARN O=C(CN1C(=O)SC(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O)c1ccc(Cl)cc1 ZINC000001157557 194053258 /nfs/dbraw/zinc/05/32/58/194053258.db2.gz UEARVESQGXJKSM-JAIQZWGSSA-N 0 0 468.874 5.427 50 5 JKBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 ZINC000001157396 194053305 /nfs/dbraw/zinc/05/33/05/194053305.db2.gz UAJFCIDYYNPSSP-UHFFFAOYSA-N 0 0 458.257 5.727 50 5 JKBARN CCOc1cc(C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc(OCC)c1OCC ZINC000001158062 194053442 /nfs/dbraw/zinc/05/34/42/194053442.db2.gz OMUJDCVLFMCENA-UHFFFAOYSA-N 0 0 450.491 5.710 50 5 JKBARN Cn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(NC(=O)/C=C/c2ccccc2)cc1 ZINC000001157937 194053578 /nfs/dbraw/zinc/05/35/78/194053578.db2.gz PEEUODDRLVIALK-CXUHLZMHSA-N 0 0 471.542 5.335 50 5 JKBARN Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000001208227 194070705 /nfs/dbraw/zinc/07/07/05/194070705.db2.gz YIXQDOCSLUHJGY-UHFFFAOYSA-N 0 0 473.872 6.877 50 5 JKBARN COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3n2)cc1OC ZINC000001200407 194068661 /nfs/dbraw/zinc/06/86/61/194068661.db2.gz BMKQVBBRJLYKHE-UHFFFAOYSA-N 0 0 463.877 5.733 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C/S(=O)(=O)N2C=Cc3ccccc3[C@H]2c2c[nH]c3ccccc32)cc1 ZINC000001201511 194068931 /nfs/dbraw/zinc/06/89/31/194068931.db2.gz QSNWOOJBMWJETN-YVIRBKRRSA-N 0 0 457.511 5.453 50 5 JKBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 ZINC000001206597 194070028 /nfs/dbraw/zinc/07/00/28/194070028.db2.gz FEHYYJNYWYQGGE-UHFFFAOYSA-N 0 0 460.273 5.171 50 5 JKBARN Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)C=Cc4cccc([N+](=O)[O-])c4)c3)nc2c1 ZINC000001180006 194062981 /nfs/dbraw/zinc/06/29/81/194062981.db2.gz CKUOYKQVMNYJOP-PKNBQFBNSA-N 0 0 458.499 5.238 50 5 JKBARN Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)cc3)oc2c(C)c1 ZINC000001180047 194063022 /nfs/dbraw/zinc/06/30/22/194063022.db2.gz RTZZOASTGQYRDB-UHFFFAOYSA-N 0 0 460.515 5.455 50 5 JKBARN Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)C=Cc4cccc([N+](=O)[O-])c4)cc3)oc2c1 ZINC000001180949 194063145 /nfs/dbraw/zinc/06/31/45/194063145.db2.gz DHRSJEXZIFQOPZ-WUXMJOGZSA-N 0 0 458.499 5.238 50 5 JKBARN O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001184304 194063801 /nfs/dbraw/zinc/06/38/01/194063801.db2.gz RPPPVTDSWBVYIN-UHFFFAOYSA-N 0 0 469.828 5.654 50 5 JKBARN CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])c3)nc2c1 ZINC000001183113 194063843 /nfs/dbraw/zinc/06/38/43/194063843.db2.gz PRJZIPATSLXCKG-UHFFFAOYSA-N 0 0 460.515 5.653 50 5 JKBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O ZINC000001188483 194065130 /nfs/dbraw/zinc/06/51/30/194065130.db2.gz SGVUTEDCDRSXRG-UHFFFAOYSA-N 0 0 479.448 5.440 50 5 JKBARN O=C(Nc1cccc(I)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001234078 194077573 /nfs/dbraw/zinc/07/75/73/194077573.db2.gz BFSAWWXDJUZKCW-UHFFFAOYSA-N 0 0 460.227 5.244 50 5 JKBARN CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1[N+](=O)[O-] ZINC000001210724 194071243 /nfs/dbraw/zinc/07/12/43/194071243.db2.gz VSNFBRUKLVHIQB-UHFFFAOYSA-N 0 0 482.290 5.817 50 5 JKBARN COc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)c(C)cc4o3)c2)cc1[N+](=O)[O-] ZINC000001216640 194072996 /nfs/dbraw/zinc/07/29/96/194072996.db2.gz ANJWFIQCQRAIME-UHFFFAOYSA-N 0 0 451.866 5.934 50 5 JKBARN COc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)ccc3o2)cc1OC ZINC000001216853 194073045 /nfs/dbraw/zinc/07/30/45/194073045.db2.gz NFKOLWDPFYXKNG-UHFFFAOYSA-N 0 0 453.838 5.326 50 5 JKBARN O=C(Nc1ccc(I)cc1Cl)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001218715 194073431 /nfs/dbraw/zinc/07/34/31/194073431.db2.gz JCBXRDWNNNESMD-UHFFFAOYSA-N 0 0 468.634 5.365 50 5 JKBARN O=C(Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)c1ccc(Br)cc1 ZINC000001219014 194073628 /nfs/dbraw/zinc/07/36/28/194073628.db2.gz YULKWQXGXDZIRP-UHFFFAOYSA-N 0 0 474.698 5.515 50 5 JKBARN CCCc1nc2sc3c(ncn4c(SCc5ccc6c(c5)OCO6)nnc34)c2c2c1CCCC2 ZINC000001254208 194080317 /nfs/dbraw/zinc/08/03/17/194080317.db2.gz GGQMDMGKCGKIIN-UHFFFAOYSA-N 0 0 489.626 5.740 50 5 JKBARN Cc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c(C)c1 ZINC000001428561 194119502 /nfs/dbraw/zinc/11/95/02/194119502.db2.gz YXYNARUNKLHSLS-RUZDIDTESA-N 0 0 497.511 5.218 50 5 JKBARN O=[N+]([O-])c1cc(/C=C/S(=O)(=O)NCc2ccc(F)cc2)ccc1Oc1ccccc1Cl ZINC000001402026 194115205 /nfs/dbraw/zinc/11/52/05/194115205.db2.gz SIAOQVJNVMJKSE-VAWYXSNFSA-N 0 0 462.886 5.270 50 5 JKBARN CCOc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1OC ZINC000001416683 194117318 /nfs/dbraw/zinc/11/73/18/194117318.db2.gz NWCGPASKHRVKDV-GIJQJNRQSA-N 0 0 493.335 5.001 50 5 JKBARN CCc1cccc2c(CCN3C(=O)c4ccc(Oc5cccc([N+](=O)[O-])c5)cc4C3=O)c(C)[nH]c21 ZINC000001423306 194118278 /nfs/dbraw/zinc/11/82/78/194118278.db2.gz TXQJTHDDIBGTQV-UHFFFAOYSA-N 0 0 469.497 5.578 50 5 JKBARN O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001437004 194120409 /nfs/dbraw/zinc/12/04/09/194120409.db2.gz RZVVJLVYXMQXCV-QHCPKHFHSA-N 0 0 466.324 6.171 50 5 JKBARN O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001517901 194127545 /nfs/dbraw/zinc/12/75/45/194127545.db2.gz LZTLPQBFZOCUQT-UHFFFAOYSA-N 0 0 452.422 5.881 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001517905 194127609 /nfs/dbraw/zinc/12/76/09/194127609.db2.gz BCOFGMZXZMMWRT-UHFFFAOYSA-N 0 0 459.845 6.569 50 5 JKBARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3Cl)c(Cl)c2)C1 ZINC000001588814 194128775 /nfs/dbraw/zinc/12/87/75/194128775.db2.gz XOSKWIQVQQMVBP-VXGBXAGGSA-N 0 0 493.796 6.014 50 5 in-vitro JKBARN O=C1c2ccccc2C(=O)N1CCCn1c2ccc(Br)cc2c2nc3ccccc3nc21 ZINC000001448952 194123129 /nfs/dbraw/zinc/12/31/29/194123129.db2.gz RPOCAECDVSCPFR-UHFFFAOYSA-N 0 0 485.341 5.187 50 5 JKBARN O=C(Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001770881 194136528 /nfs/dbraw/zinc/13/65/28/194136528.db2.gz HOCPVHBQYGEZAM-UHFFFAOYSA-N 0 0 456.237 5.894 50 5 JKBARN CCOc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)c(C(=O)Nc3cccc(C)c3)s2)cc1 ZINC000001786772 194140106 /nfs/dbraw/zinc/14/01/06/194140106.db2.gz NNDICKNUUIWFFB-UHFFFAOYSA-N 0 0 474.542 6.421 50 5 JKBARN O=C(Nc1ccc(-c2ccccc2)cc1)c1sc(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000001786809 194140163 /nfs/dbraw/zinc/14/01/63/194140163.db2.gz IBCIBAFPBCXMCC-UHFFFAOYSA-N 0 0 477.545 7.305 50 5 JKBARN O=C(Nc1cc2ccccc2cc1NC(=O)c1ccc([N+](=O)[O-])s1)c1ccc([N+](=O)[O-])s1 ZINC000001746112 194133244 /nfs/dbraw/zinc/13/32/44/194133244.db2.gz JSJKYQXXWMOPPM-UHFFFAOYSA-N 0 0 468.472 5.284 50 5 JKBARN O=[N+]([O-])c1ccc(Cl)cc1Oc1nc(F)c(F)c(Oc2cc(Cl)ccc2[N+](=O)[O-])c1F ZINC000001767453 194135373 /nfs/dbraw/zinc/13/53/73/194135373.db2.gz LHZBNVPPEFSJPD-UHFFFAOYSA-N 0 0 476.150 6.207 50 5 JKBARN Cc1ccc([C@@]2(C)CC(C)(C)N(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc32)cc1 ZINC000001789448 194140791 /nfs/dbraw/zinc/14/07/91/194140791.db2.gz HFVJXILMQFBMSH-AREMUKBSSA-N 0 0 459.502 5.947 50 5 JKBARN CC[C@]1(C)Cc2c(sc3nc(SC)n4c(SCc5ccc([N+](=O)[O-])cc5)nnc4c23)CO1 ZINC000001842654 194149549 /nfs/dbraw/zinc/14/95/49/194149549.db2.gz KVFYHPUSSLCXLQ-OAQYLSRUSA-N 0 0 487.632 5.503 50 5 JKBARN O=C(COC(=O)c1c2ccccc2nc2c1CCCC2)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001794953 194141634 /nfs/dbraw/zinc/14/16/34/194141634.db2.gz JWYAGAZHBMTPJZ-UHFFFAOYSA-N 0 0 482.492 5.854 50 5 JKBARN Cc1c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2oc(=O)c1Cc1ccccc1 ZINC000001797589 194142192 /nfs/dbraw/zinc/14/21/92/194142192.db2.gz YOEHCZOUMUIYFB-UHFFFAOYSA-N 0 0 455.388 6.412 50 5 JKBARN CCOC(=O)c1c2cc(OCc3ccc([N+](=O)[O-])cc3)c(Br)cc2oc1-c1ccccc1 ZINC000001799049 194142372 /nfs/dbraw/zinc/14/23/72/194142372.db2.gz FXNLIYMCNBPQCJ-UHFFFAOYSA-N 0 0 496.313 6.526 50 5 JKBARN CC1CCN(c2nn3c(=O)c4c(-c5ccc(Cl)cc5)csc4nc3c3ccccc32)CC1 ZINC000001802692 194143169 /nfs/dbraw/zinc/14/31/69/194143169.db2.gz SYPNATHMHNWENY-UHFFFAOYSA-N 0 0 460.990 6.014 50 5 JKBARN Cc1ccc(C(=O)c2ccc(Oc3ccc(-c4cnc5ccccc5n4)cc3)c([N+](=O)[O-])c2)cc1C ZINC000001820993 194146089 /nfs/dbraw/zinc/14/60/89/194146089.db2.gz GIZKEJJOHRQDKO-UHFFFAOYSA-N 0 0 475.504 6.845 50 5 JKBARN COc1ccc([C@@H](Nc2cccc([N+](=O)[O-])c2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 ZINC000001823243 194146753 /nfs/dbraw/zinc/14/67/53/194146753.db2.gz JPYBUJLSSWWVLP-SANMLTNESA-N 0 0 490.452 7.065 50 5 JKBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3-c3ccc(Cl)c([N+](=O)[O-])c3)c2=O)cc1 ZINC000001828130 194147451 /nfs/dbraw/zinc/14/74/51/194147451.db2.gz QDSNLVBESIFTJZ-UHFFFAOYSA-N 0 0 496.914 5.202 50 5 JKBARN CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)occ(-c1ccc([N+](=O)[O-])cc1)c2=O ZINC000002260858 194158786 /nfs/dbraw/zinc/15/87/86/194158786.db2.gz BTPJAGLGMDQWSP-NYHFZMIOSA-N 0 0 496.516 5.213 50 5 aggregator JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c(=O)n1Cc1ccccc1 ZINC000002317923 194159757 /nfs/dbraw/zinc/15/97/57/194159757.db2.gz UMEZYKCRPHWJGA-UHFFFAOYSA-N 0 0 496.368 5.403 50 5 JKBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1CCc1ccccc1 ZINC000002703542 194164320 /nfs/dbraw/zinc/16/43/20/194164320.db2.gz PICPLJWGSBUBRH-JOCHJYFZSA-N 0 0 460.873 5.143 50 5 JKBARN COc1ccc(-c2nc3c([nH]2)c2ccccc2c2ccc(I)cc32)cc1 ZINC000002908746 194168428 /nfs/dbraw/zinc/16/84/28/194168428.db2.gz KOOFLHAQXBQARJ-UHFFFAOYSA-N 0 0 450.279 6.150 50 5 JKBARN O=[N+]([O-])c1ccc(-c2[nH]c(-c3cccc(I)c3)nc2-c2ccccc2)cc1 ZINC000002922786 194170270 /nfs/dbraw/zinc/17/02/70/194170270.db2.gz LUCGZWIWZSUERM-UHFFFAOYSA-N 0 0 467.266 5.924 50 5 JKBARN CCCN1C(=O)c2ccccc2N[C@H]1c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1 ZINC000002957096 194180342 /nfs/dbraw/zinc/18/03/42/194180342.db2.gz JETZTRGLZRKILT-RUZDIDTESA-N 0 0 461.518 5.467 50 5 JKBARN Cc1ccccc1Nc1sc(C(=O)c2ccc([N+](=O)[O-])cc2)c(N)c1C(=O)Nc1ccccc1 ZINC000002962312 194182553 /nfs/dbraw/zinc/18/25/53/194182553.db2.gz NIKAZODXIQBYJT-UHFFFAOYSA-N 0 0 472.526 5.774 50 5 JKBARN O=C1[C@H](Cc2c[nH]c3ccccc23)N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N12 ZINC000002964266 194183607 /nfs/dbraw/zinc/18/36/07/194183607.db2.gz GOQCTIRLVIQPFU-QHCPKHFHSA-N 0 0 481.537 5.211 50 5 JKBARN CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)cc1[N+](=O)[O-] ZINC000002964760 194183951 /nfs/dbraw/zinc/18/39/51/194183951.db2.gz FPDUSPPFVBVPRG-UHFFFAOYSA-N 0 0 475.457 5.253 50 5 JKBARN CCOc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)cc1[N+](=O)[O-] ZINC000002965610 194184224 /nfs/dbraw/zinc/18/42/24/194184224.db2.gz FKVMLOWRNMGNKR-UHFFFAOYSA-N 0 0 472.284 6.361 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nc3ccccc3c3nc(CCc4c[nH]c5ccccc45)nn32)cc1 ZINC000002968839 194186682 /nfs/dbraw/zinc/18/66/82/194186682.db2.gz FAAJPEMXDDFBNM-UHFFFAOYSA-N 0 0 480.553 5.745 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(C)c(C)c1)CC2 ZINC000003006619 194201716 /nfs/dbraw/zinc/20/17/16/194201716.db2.gz JISPTIQJTWTMAS-XMMPIXPASA-N 0 0 476.529 5.047 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc1[N+](=O)[O-] ZINC000002991146 194196570 /nfs/dbraw/zinc/19/65/70/194196570.db2.gz HBDYJFCHTAAYQL-UHFFFAOYSA-N 0 0 496.932 5.582 50 5 JKBARN O=C1S/C(=C\c2ccccc2OCc2cccc3ccccc32)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000002992936 194196913 /nfs/dbraw/zinc/19/69/13/194196913.db2.gz LSXJRLRIMXJTIY-QQXSKIMKSA-N 0 0 496.544 6.564 50 5 JKBARN O=C1c2ccccc2N[C@@H](c2ccccc2OCc2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000002997588 194198259 /nfs/dbraw/zinc/19/82/59/194198259.db2.gz UDXJORDIMUFMGQ-AREMUKBSSA-N 0 0 451.482 5.945 50 5 JKBARN O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000002997922 194198305 /nfs/dbraw/zinc/19/83/05/194198305.db2.gz HHXXJZXKYCFJKA-UHFFFAOYSA-N 0 0 470.304 5.993 50 5 JKBARN O=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1sc2ccccc2c1Cl ZINC000003038212 194214443 /nfs/dbraw/zinc/21/44/43/194214443.db2.gz VVRHCGYXSBNATR-UHFFFAOYSA-N 0 0 493.755 7.814 50 5 JKBARN CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccc(OCC)cc2)c2nc3ccccc3n21 ZINC000003018845 194208114 /nfs/dbraw/zinc/20/81/14/194208114.db2.gz GUHUFZBBWBIKEQ-UHFFFAOYSA-N 0 0 496.639 5.671 50 5 JKBARN Cc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccccc3Cl)c([N+](=O)[O-])c2)cc1Cl ZINC000003020563 194208465 /nfs/dbraw/zinc/20/84/65/194208465.db2.gz OBNRKOAJKVDKBB-UHFFFAOYSA-N 0 0 465.314 5.295 50 5 JKBARN Cc1cccc(N2CCN(C(=O)c3ccc(Sc4ccccc4Cl)c([N+](=O)[O-])c3)CC2)c1C ZINC000003020125 194208555 /nfs/dbraw/zinc/20/85/55/194208555.db2.gz ZCIPQPAMDVJTSD-UHFFFAOYSA-N 0 0 482.005 5.979 50 5 JKBARN O=C(c1ccc(Sc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000003020188 194208566 /nfs/dbraw/zinc/20/85/66/194208566.db2.gz UHHXZWJXSLWBRM-UHFFFAOYSA-N 0 0 471.941 5.501 50 5 JKBARN O=C(CSc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-])NCc1cccs1 ZINC000003020720 194208725 /nfs/dbraw/zinc/20/87/25/194208725.db2.gz LUKCQABQFWDKEN-UHFFFAOYSA-N 0 0 495.504 5.336 50 5 JKBARN CC[C@H](C)[C@@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000003055919 194220882 /nfs/dbraw/zinc/22/08/82/194220882.db2.gz LGJKFHUIBBHPBX-FYSMJZIKSA-N 0 0 496.394 6.701 50 5 JKBARN CCOc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)c(C(=O)Nc3ccccc3C)s2)cc1 ZINC000003069799 194224092 /nfs/dbraw/zinc/22/40/92/194224092.db2.gz UQIJSNFCIGCPTG-UHFFFAOYSA-N 0 0 474.542 6.421 50 5 JKBARN O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1cccc(Br)c1 ZINC000003105151 194226478 /nfs/dbraw/zinc/22/64/78/194226478.db2.gz WJBAUIHLLCOGGO-HXUWFJFHSA-N 0 0 477.270 5.214 50 5 JKBARN O=C(OCc1ccc(Oc2ccc(F)cc2F)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 ZINC000003105644 194226496 /nfs/dbraw/zinc/22/64/96/194226496.db2.gz UNHGYVRZNAEIQC-UHFFFAOYSA-N 0 0 454.212 6.329 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003087797 194224494 /nfs/dbraw/zinc/22/44/94/194224494.db2.gz OXQGAZOIQGIJHR-UHFFFAOYSA-N 0 0 473.228 5.870 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1c(Cl)c(Cl)nc(Cl)c1Cl ZINC000003098919 194225716 /nfs/dbraw/zinc/22/57/16/194225716.db2.gz IRWFRSUKYAQONM-UHFFFAOYSA-N 0 0 483.038 6.682 50 5 JKBARN O=[N+]([O-])c1ccc(Sc2ccc3oc4ccc(Sc5ccc([N+](=O)[O-])cc5)cc4c3c2)cc1 ZINC000003130086 194229597 /nfs/dbraw/zinc/22/95/97/194229597.db2.gz RNUBXOLQMQAANC-UHFFFAOYSA-N 0 0 474.519 7.705 50 5 JKBARN CCn1c(CSCc2c(Cl)cccc2Cl)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000003134829 194230353 /nfs/dbraw/zinc/23/03/53/194230353.db2.gz CHOUNABRQFDGMM-UHFFFAOYSA-N 0 0 469.419 6.239 50 5 JKBARN CCc1ccc(-c2ccc(OC(=O)c3c(Br)cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 ZINC000003137846 194230893 /nfs/dbraw/zinc/23/08/93/194230893.db2.gz FYQXTMKUEGZHAM-UHFFFAOYSA-N 0 0 494.263 6.825 50 5 JKBARN O=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000003144062 194231720 /nfs/dbraw/zinc/23/17/20/194231720.db2.gz LVFHDAFUCQQBNI-UHFFFAOYSA-N 0 0 487.493 6.699 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003115126 194227519 /nfs/dbraw/zinc/22/75/19/194227519.db2.gz DYDCFYBPZKUBLQ-UHFFFAOYSA-N 0 0 456.773 5.356 50 5 JKBARN CC(C)n1cc(OC(=O)c2ccccc2)c2c1nc(-c1ccccc1)n1c(=O)c3ccccc3nc21 ZINC000003220774 194242182 /nfs/dbraw/zinc/24/21/82/194242182.db2.gz FGKGFRKBQOQHQI-UHFFFAOYSA-N 0 0 474.520 5.665 50 5 JKBARN COc1cc(-c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc(OC)c1OC ZINC000003220403 194242238 /nfs/dbraw/zinc/24/22/38/194242238.db2.gz FTCQFURESKCZJO-UHFFFAOYSA-N 0 0 459.458 5.088 50 5 JKBARN O=C1Nc2cc(Cl)ccc2/C1=C/c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 ZINC000003223254 194243296 /nfs/dbraw/zinc/24/32/96/194243296.db2.gz OKLZRUAAWGUFPU-OQLLNIDSSA-N 0 0 465.943 6.502 50 5 JKBARN O=C(COC(=O)c1c2ccccc2cc2ccccc21)Nc1ncc(C(F)(F)F)cc1Cl ZINC000003269263 194257649 /nfs/dbraw/zinc/25/76/49/194257649.db2.gz VXYMRKYTZIUXAG-UHFFFAOYSA-N 0 0 458.823 5.856 50 5 aggregator JKBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)C12C[C@@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2 ZINC000003277189 194260518 /nfs/dbraw/zinc/26/05/18/194260518.db2.gz RMCNYHMOAICCQD-DSYQZIDVSA-N 0 0 464.561 6.528 50 5 JKBARN COC[C@H](C)n1c(=O)c2ccccc2nc1SCc1cc(=O)oc2ccc3ccccc3c12 ZINC000003297177 194270716 /nfs/dbraw/zinc/27/07/16/194270716.db2.gz GCFHCCOHVSCDMQ-INIZCTEOSA-N 0 0 458.539 5.156 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](Sc1ncnc2ccccc21)c1ccccc1 ZINC000003297616 194271096 /nfs/dbraw/zinc/27/10/96/194271096.db2.gz FEAIPVUQFOBOAW-FQEVSTJZSA-N 0 0 450.907 5.664 50 5 JKBARN CCc1cccc(CC)c1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003323154 194281775 /nfs/dbraw/zinc/28/17/75/194281775.db2.gz DYJHRUGJYKKGFR-UHFFFAOYSA-N 0 0 494.931 5.400 50 5 JKBARN O=c1cc(CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)c2c(ccc3ccccc32)o1 ZINC000003325214 194282663 /nfs/dbraw/zinc/28/26/63/194282663.db2.gz KKSIXYKDHHSFEL-UHFFFAOYSA-N 0 0 482.992 7.290 50 5 JKBARN O=C(Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1)C(F)(F)F ZINC000003335967 194288021 /nfs/dbraw/zinc/28/80/21/194288021.db2.gz DRNMQQXJCJTIAU-UHFFFAOYSA-N 0 0 467.407 5.692 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N(c1nc2ccccc2s1)c1ccc(Oc2ccccc2)cc1 ZINC000003336341 194288136 /nfs/dbraw/zinc/28/81/36/194288136.db2.gz MZZGEUBLCLYAFJ-UHFFFAOYSA-N 0 0 467.506 6.975 50 5 JKBARN COc1cc(C(=O)N[C@H]2CCCc3ccccc32)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000003333190 194286315 /nfs/dbraw/zinc/28/63/15/194286315.db2.gz VZIDGPFQLMLXFS-IBGZPJMESA-N 0 0 452.894 5.857 50 5 JKBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1ccccc1-c1ccc(C(F)(F)F)cc1 ZINC000003336863 194288354 /nfs/dbraw/zinc/28/83/54/194288354.db2.gz NWZIYSKCZZWURH-UHFFFAOYSA-N 0 0 474.434 6.989 50 5 JKBARN COc1ccccc1N(C(=O)COc1cccc(F)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000003343709 194291897 /nfs/dbraw/zinc/29/18/97/194291897.db2.gz UDHGVKRIRJSCNB-UHFFFAOYSA-N 0 0 479.489 5.610 50 5 JKBARN COc1ccccc1N(C(=O)COc1cccc(C)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000003353873 194297270 /nfs/dbraw/zinc/29/72/70/194297270.db2.gz QVOWXJGMUMIZKM-UHFFFAOYSA-N 0 0 475.526 5.779 50 5 JKBARN O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)c2c(ccc3ccccc32)o1 ZINC000003355398 194297721 /nfs/dbraw/zinc/29/77/21/194297721.db2.gz XYAADFLESJUMTJ-UHFFFAOYSA-N 0 0 481.602 6.607 50 5 JKBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000003355045 194297777 /nfs/dbraw/zinc/29/77/77/194297777.db2.gz NQRDSVPOIZLYQC-UHFFFAOYSA-N 0 0 474.472 5.002 50 5 JKBARN O=c1cc(CSc2nnc(COc3ccccc3Cl)o2)c2c(ccc3ccccc32)o1 ZINC000003364718 194302472 /nfs/dbraw/zinc/30/24/72/194302472.db2.gz TWFZPCCINPLBML-UHFFFAOYSA-N 0 0 450.903 5.854 50 5 JKBARN O=C(COc1ncnc2scc(-c3ccc(F)cc3)c21)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000003366239 194303468 /nfs/dbraw/zinc/30/34/68/194303468.db2.gz LULXRBUAJGJGIU-UHFFFAOYSA-N 0 0 458.858 5.077 50 5 JKBARN COc1cc(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000003409880 194315288 /nfs/dbraw/zinc/31/52/88/194315288.db2.gz QGJMRQGBMGUDOV-FQEVSTJZSA-N 0 0 499.951 5.599 50 5 JKBARN Cc1ccc(-n2c(=O)c3ccccc3nc2SCc2cc([N+](=O)[O-])cc3c2OCOC3)c(C)c1 ZINC000003440793 194325152 /nfs/dbraw/zinc/32/51/52/194325152.db2.gz QDICYEFQISGUGK-UHFFFAOYSA-N 0 0 475.526 5.070 50 5 JKBARN Cc1cccc(-n2c(=O)c3ccccc3nc2SCc2cc([N+](=O)[O-])cc3c2OCOC3)c1C ZINC000003446630 194327214 /nfs/dbraw/zinc/32/72/14/194327214.db2.gz BLSQJYHXYXWZTR-UHFFFAOYSA-N 0 0 475.526 5.070 50 5 JKBARN CCCCN1c2ccccc2Oc2cc([N+](=O)[O-])cc(Oc3ccc(CCC(C)=O)cc3)c2C1=O ZINC000003619643 194341659 /nfs/dbraw/zinc/34/16/59/194341659.db2.gz MDIYGYHOZSCAAW-UHFFFAOYSA-N 0 0 474.513 6.461 50 5 JKBARN O=[N+]([O-])c1cc(Oc2ccc(Br)cc2Br)c2c(c1)Oc1ccccc1C=C2 ZINC000003622242 194342550 /nfs/dbraw/zinc/34/25/50/194342550.db2.gz KNTNIUAZMXEVAQ-UHFFFAOYSA-N 0 0 489.119 7.188 50 5 JKBARN COc1ccc(CC(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2C(C)(C)C)cc1OC ZINC000003665080 194356237 /nfs/dbraw/zinc/35/62/37/194356237.db2.gz HJERCPNQPWMLFK-UHFFFAOYSA-N 0 0 485.562 5.171 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(NC(=O)c3ccc(C)cc3)cc2s1 ZINC000003669542 194357657 /nfs/dbraw/zinc/35/76/57/194357657.db2.gz OFAIJVGVJMJPQQ-UHFFFAOYSA-N 0 0 465.556 6.066 50 5 JKBARN COc1cccc(C(=O)Nc2ccc3nc(SCc4cc([N+](=O)[O-])ccc4OC)sc3c2)c1 ZINC000003669351 194357662 /nfs/dbraw/zinc/35/76/62/194357662.db2.gz VNWKNFFGJOAIGT-UHFFFAOYSA-N 0 0 481.555 5.766 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(NC(=O)c3ccccc3OC)cc2s1 ZINC000003671013 194358548 /nfs/dbraw/zinc/35/85/48/194358548.db2.gz YDJNIPMVLBMQGN-UHFFFAOYSA-N 0 0 481.555 5.766 50 5 JKBARN COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)o1 ZINC000003764413 194359899 /nfs/dbraw/zinc/35/98/99/194359899.db2.gz QRTJFMLRHUFQOO-RGVLZGJSSA-N 0 0 470.890 5.753 50 5 JKBARN Cc1cc2nc(-c3cc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3Cl)oc2c(C)c1 ZINC000003767937 194360404 /nfs/dbraw/zinc/36/04/04/194360404.db2.gz VBQOLTLAXFLNLF-UHFFFAOYSA-N 0 0 487.899 7.186 50 5 JKBARN O=[N+]([O-])c1c(Nc2ccc(Cl)cc2)nc(Nc2ccccc2)nc1Nc1cccc(Cl)c1 ZINC000004007412 194369340 /nfs/dbraw/zinc/36/93/40/194369340.db2.gz IEMRGRSTENJGPN-UHFFFAOYSA-N 0 0 467.316 6.922 50 5 JKBARN O=C(Nc1cc(Cl)ccc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCc1ccccc1 ZINC000004014452 194369807 /nfs/dbraw/zinc/36/98/07/194369807.db2.gz IFZJRINLFSSTQO-UHFFFAOYSA-N 0 0 461.261 5.674 50 5 JKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc21 ZINC000004112115 194379648 /nfs/dbraw/zinc/37/96/48/194379648.db2.gz INBCWCQUHUJWQJ-UHFFFAOYSA-N 0 0 492.509 5.196 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nnc(SCc3cccc(C(F)(F)F)c3)n2-c2ccccc2)cc1 ZINC000004144598 194381406 /nfs/dbraw/zinc/38/14/06/194381406.db2.gz YGYKOUOUKKWYSJ-UHFFFAOYSA-N 0 0 456.449 6.154 50 5 JKBARN O=C(Oc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(C2CCCCC2)c1)c1cccc([N+](=O)[O-])c1 ZINC000004258682 194386166 /nfs/dbraw/zinc/38/61/66/194386166.db2.gz KGINBHROJYSFGL-UHFFFAOYSA-N 0 0 490.468 5.989 50 5 JKBARN O=c1c2ccccc2c2cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 ZINC000004429711 194390039 /nfs/dbraw/zinc/39/00/39/194390039.db2.gz MGYICCKROPVHMA-UHFFFAOYSA-N 0 0 488.498 7.357 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4ccc(C)cc4)CCC[C@@H]3[C@H]2c2ccc(C)cc2)n1 ZINC000004489214 194390726 /nfs/dbraw/zinc/39/07/26/194390726.db2.gz JUQKZCJFATZVTA-MCXBMFRTSA-N 0 0 483.572 5.865 50 5 JKBARN CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc([N+](=O)[O-])c2)n2c(nc3ccccc32)N1 ZINC000004786628 194398809 /nfs/dbraw/zinc/39/88/09/194398809.db2.gz ZLKNCWSGMDQTRD-QFIPXVFZSA-N 0 0 459.893 5.526 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2CC(c3nc4cc(Cl)c(Cl)cc4[nH]3)=Nc3ccccc3S2)c1 ZINC000005401278 194405901 /nfs/dbraw/zinc/40/59/01/194405901.db2.gz XWXORCIKEBVSJO-NRFANRHFSA-N 0 0 469.353 7.136 50 5 JKBARN O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1 ZINC000006143787 194414298 /nfs/dbraw/zinc/41/42/98/194414298.db2.gz IYXHVQBKSBRKHR-UHFFFAOYSA-N 0 0 480.362 5.471 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000006925016 194436775 /nfs/dbraw/zinc/43/67/75/194436775.db2.gz MLWVGOLPNXWRCB-FYYLOGMGSA-N 0 0 480.318 5.608 50 5 JKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000008442600 194449246 /nfs/dbraw/zinc/44/92/46/194449246.db2.gz ZIXFZQGMXJPLFG-VWLOTQADSA-N 0 0 489.000 7.344 50 5 JKBARN CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000008450173 194451106 /nfs/dbraw/zinc/45/11/06/194451106.db2.gz RXMDQFRLQSORPD-WPSZSDGUSA-N 0 0 467.518 5.252 50 5 JKBARN COc1cc2c(cc1NC(=O)c1cccc(Cn3nc(C)c([N+](=O)[O-])c3C)c1)oc1ccccc12 ZINC000008454251 194452684 /nfs/dbraw/zinc/45/26/84/194452684.db2.gz LVVNJJBCTAFLEK-UHFFFAOYSA-N 0 0 470.485 5.617 50 5 JKBARN Cc1ccc(NC(=O)CCCn2c3ccccc3c(=O)c3cc(C)ccc32)c(Br)c1 ZINC000008589801 194459294 /nfs/dbraw/zinc/45/92/94/194459294.db2.gz WJOTWHSLQXOGNX-UHFFFAOYSA-N 0 0 463.375 5.953 50 5 JKBARN O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000009046567 194510209 /nfs/dbraw/zinc/51/02/09/194510209.db2.gz RVPLYIUFGBOQJT-UHFFFAOYSA-N 0 0 464.211 6.240 50 5 JKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 ZINC000009057250 194515603 /nfs/dbraw/zinc/51/56/03/194515603.db2.gz LBYINOQZSAXNKO-OVSDAQIJSA-N 0 0 471.944 6.685 50 5 JKBARN COc1cc(-c2nc(-c3ccccc3)c(-c3cc([N+](=O)[O-])ccc3C)[nH]2)ccc1OCc1ccccc1 ZINC000009089409 194524140 /nfs/dbraw/zinc/52/41/40/194524140.db2.gz GDRQCEVGXCAOAX-UHFFFAOYSA-N 0 0 491.547 7.215 50 5 JKBARN CC(C)C(=O)Oc1cn(Cc2ccc3c(c2)OCO3)c2nc(C(C)C)n3c4ccccc4nc3c12 ZINC000009124590 194548059 /nfs/dbraw/zinc/54/80/59/194548059.db2.gz TYRDIDOODQBIKR-UHFFFAOYSA-N 0 0 470.529 5.299 50 5 JKBARN Cc1ccc2c(c1)N(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)(C)C[C@@]2(C)c1ccccc1 ZINC000009144605 194565844 /nfs/dbraw/zinc/56/58/44/194565844.db2.gz YUBXAJAQZXPZOM-SANMLTNESA-N 0 0 459.502 5.947 50 5 JKBARN Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)sc2nc3c(c(-c4cccs4)c12)CCCC3 ZINC000009195715 194589562 /nfs/dbraw/zinc/58/95/62/194589562.db2.gz UICCVRJDQQGJSW-UHFFFAOYSA-N 0 0 450.545 5.646 50 5 JKBARN COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009209786 194597682 /nfs/dbraw/zinc/59/76/82/194597682.db2.gz WDYXFYLMGCZEIW-VWLOTQADSA-N 0 0 484.508 5.115 50 5 JKBARN CCCCn1c(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1ccc(OC)cc1 ZINC000009283311 194657169 /nfs/dbraw/zinc/65/71/69/194657169.db2.gz JYODFQSMWOHDEG-UHFFFAOYSA-N 0 0 466.523 5.004 50 5 JKBARN CCc1cc2c(nc(SCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)n(CCC(C)C)c2=O)s1 ZINC000009284399 194659762 /nfs/dbraw/zinc/65/97/62/194659762.db2.gz OVSKWSBWCIGJCG-UHFFFAOYSA-N 0 0 485.591 5.317 50 5 JKBARN CCC(=O)Oc1cn(-c2cccc(Br)c2)c2nc(CC)n3c4ccccc4nc3c12 ZINC000009243082 194627904 /nfs/dbraw/zinc/62/79/04/194627904.db2.gz DZFYRMHBNGRKQB-UHFFFAOYSA-N 0 0 463.335 5.467 50 5 JKBARN CC(C)C(=O)Oc1cn(-c2ccc3c(c2)OCO3)c2nc(C(C)C)n3c4ccccc4nc3c12 ZINC000009243130 194627991 /nfs/dbraw/zinc/62/79/91/194627991.db2.gz LHNBEVSGZJKDHN-UHFFFAOYSA-N 0 0 456.502 5.240 50 5 JKBARN Cc1nn2c(nc(C)cc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)c1-c1ccc(Cl)cc1 ZINC000009292080 194667782 /nfs/dbraw/zinc/66/77/82/194667782.db2.gz KGDTZWPFVVYIGH-UHFFFAOYSA-N 0 0 467.938 5.306 50 5 JKBARN COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009288968 194664546 /nfs/dbraw/zinc/66/45/46/194664546.db2.gz QHTACXMXULEXMG-GOTSBHOMSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1[N+](=O)[O-] ZINC000009355139 194710108 /nfs/dbraw/zinc/71/01/08/194710108.db2.gz OSOODSUTKQPZCB-UHFFFAOYSA-N 0 0 498.973 5.660 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1OC ZINC000009359239 194712682 /nfs/dbraw/zinc/71/26/82/194712682.db2.gz GIZACVMZELPADB-GBXCKJPGSA-N 0 0 465.893 5.508 50 5 JKBARN Cc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c3cc(Br)cc(C)c3n2)cc1 ZINC000009371785 194720074 /nfs/dbraw/zinc/72/00/74/194720074.db2.gz QNKNRXHAYAKWBO-UHFFFAOYSA-N 0 0 476.330 6.442 50 5 JKBARN Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c3ccc(Cl)c(C)c3n2)cc1 ZINC000009371731 194720107 /nfs/dbraw/zinc/72/01/07/194720107.db2.gz UZAOLVWQIAIWLZ-UHFFFAOYSA-N 0 0 474.900 6.120 50 5 JKBARN Cc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c(C)cc(Br)cc23)cc1[N+](=O)[O-] ZINC000009371780 194720179 /nfs/dbraw/zinc/72/01/79/194720179.db2.gz OQXHQLPEFFMAEA-UHFFFAOYSA-N 0 0 476.330 6.442 50 5 JKBARN COc1cccc(-c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2-c2ccccc2)c1 ZINC000009594292 194793079 /nfs/dbraw/zinc/79/30/79/194793079.db2.gz FDFTYSXOBKVXCQ-UHFFFAOYSA-N 0 0 495.948 5.235 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn32)C1 ZINC000009670639 194872314 /nfs/dbraw/zinc/87/23/14/194872314.db2.gz IIDWVDZZHJKRLW-NSHDSACASA-N 0 0 459.350 5.059 50 5 JKBARN O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 ZINC000009720484 194917015 /nfs/dbraw/zinc/91/70/15/194917015.db2.gz MTQITLTWICXFDU-UHFFFAOYSA-N 0 0 475.332 5.069 50 5 JKBARN COc1ccc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)cc1[N+](=O)[O-] ZINC000009846195 194989889 /nfs/dbraw/zinc/98/98/89/194989889.db2.gz XULAMDFGNOESTD-UHFFFAOYSA-N 0 0 465.893 6.441 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000009861278 195001824 /nfs/dbraw/zinc/00/18/24/195001824.db2.gz MRZKXKPRHBAVMJ-UHFFFAOYSA-N 0 0 466.924 5.678 50 5 JKBARN CCCC1CCC(c2ccc(OC(=O)Cn3c4ccccc4c(=O)c4ccccc43)cc2)CC1 ZINC000009861279 195001905 /nfs/dbraw/zinc/00/19/05/195001905.db2.gz DZOALMZHRIBKKU-UHFFFAOYSA-N 0 0 453.582 6.834 50 5 JKBARN O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009892034 195015710 /nfs/dbraw/zinc/01/57/10/195015710.db2.gz CKLJPWLSDHHXEG-UHFFFAOYSA-N 0 0 489.915 5.874 50 5 JKBARN C[C@@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009908426 195019414 /nfs/dbraw/zinc/01/94/14/195019414.db2.gz OXJUFIVIZUFVNE-CQSZACIVSA-N 0 0 464.934 5.978 50 5 JKBARN COc1cc(C(=O)N2c3ccccc3NC(=O)C[C@H]2C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000009885233 195014312 /nfs/dbraw/zinc/01/43/12/195014312.db2.gz AKDLPJBQVNWSTG-CQSZACIVSA-N 0 0 481.892 5.427 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(Nc4ccc(OC(F)(F)F)cc4)s3)o2)cc1 ZINC000009960600 195039081 /nfs/dbraw/zinc/03/90/81/195039081.db2.gz YJWSRQCPDKQVLR-UHFFFAOYSA-N 0 0 496.452 5.431 50 5 JKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2nc(-c3cccc(Br)c3)cc(C(F)(F)F)c12 ZINC000009934571 195027236 /nfs/dbraw/zinc/02/72/36/195027236.db2.gz GWZCYOMTCVCPHB-UHFFFAOYSA-N 0 0 477.240 6.085 50 5 JKBARN C[C@H]1C[C@H](C)CN(c2ccc(C(=O)Nc3c(Cl)c(Cl)cc(Cl)c3Cl)cc2[N+](=O)[O-])C1 ZINC000012600080 195045338 /nfs/dbraw/zinc/04/53/38/195045338.db2.gz HITLNMBPTRDYHD-QWRGUYRKSA-N 0 0 491.202 6.943 50 5 JKBARN O=C(CCC(=O)c1cccs1)O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000012602361 195047566 /nfs/dbraw/zinc/04/75/66/195047566.db2.gz WJDGIOHTGRSKMM-OAQYLSRUSA-N 0 0 472.906 5.196 50 5 JKBARN CC1CCN(c2nn3c(=O)c4c(-c5ccc(C(C)(C)C)cc5)csc4nc3c3ccccc32)CC1 ZINC000012624959 195059420 /nfs/dbraw/zinc/05/94/20/195059420.db2.gz FUHXSOPWWTWCHQ-UHFFFAOYSA-N 0 0 482.653 6.658 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](OC(=O)C1(c2ccc(F)cc2)CCCC1)c1ccccc1 ZINC000012616470 195055195 /nfs/dbraw/zinc/05/51/95/195055195.db2.gz PNLODVCYNCPKFH-QHCPKHFHSA-N 0 0 496.922 6.122 50 5 JKBARN CC(C)(C)c1ccc(C(=O)O[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1 ZINC000012617306 195055388 /nfs/dbraw/zinc/05/53/88/195055388.db2.gz PTUWPJDZIYURDB-QFIPXVFZSA-N 0 0 466.921 6.083 50 5 JKBARN COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)nc3ccccc32)cc1 ZINC000012622017 195057423 /nfs/dbraw/zinc/05/74/23/195057423.db2.gz FDMDXQDFVGAPRA-AWEZNQCLSA-N 0 0 482.949 5.715 50 5 JKBARN O=[N+]([O-])c1ccc(-c2csc(/C=C/c3cn(-c4ccccc4)nc3-c3ccccc3)n2)cc1 ZINC000012623151 195058092 /nfs/dbraw/zinc/05/80/92/195058092.db2.gz QNOICHGEEVSZQS-DTQAZKPQSA-N 0 0 450.523 6.741 50 5 JKBARN O=C(Nc1nc2c(cc(F)c(F)c2F)s1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000012623174 195058148 /nfs/dbraw/zinc/05/81/48/195058148.db2.gz CYDBNNZPEXTGBN-UHFFFAOYSA-N 0 0 450.442 5.255 50 5 JKBARN CCCc1nc2ccccc2c(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1CC ZINC000012650648 195075916 /nfs/dbraw/zinc/07/59/16/195075916.db2.gz OIECXZKDRAFBCY-AWEZNQCLSA-N 0 0 469.925 5.495 50 5 JKBARN C[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2[N+](=O)[O-])C1 ZINC000012653375 195077067 /nfs/dbraw/zinc/07/70/67/195077067.db2.gz LKYIMDDKDKNHPT-KBPBESRZSA-N 0 0 465.333 5.424 50 5 JKBARN COc1cc(C(=O)Nc2ccc(-c3coc(C)n3)cc2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000012739141 195100160 /nfs/dbraw/zinc/10/01/60/195100160.db2.gz NFWNYFCBIMDLCP-UHFFFAOYSA-N 0 0 479.876 6.265 50 5 JKBARN COC(=O)c1cc(NC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])c(OC)c2)c(F)cc1F ZINC000012767393 195114861 /nfs/dbraw/zinc/11/48/61/195114861.db2.gz NAIPVJKDJVPUEN-UHFFFAOYSA-N 0 0 492.818 5.366 50 5 JKBARN CC(C)c1ccc(/C=C/C(=O)N(Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C2CCCC2)cc1 ZINC000012790026 195130914 /nfs/dbraw/zinc/13/09/14/195130914.db2.gz KGZOMJSYONNYSI-CXUHLZMHSA-N 0 0 460.534 5.753 50 5 JKBARN CCOc1ccc(-n2c(=S)sc3c4nc5ccccc5n4c(SCC4OCCO4)nc32)cc1 ZINC000020644905 195194811 /nfs/dbraw/zinc/19/48/11/195194811.db2.gz FVVKVCWJADCVOV-UHFFFAOYSA-N 0 0 496.639 5.481 50 5 JKBARN O=c1c2ccccc2nc(/C=C/c2cccc3ccccc23)n1-c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000020662627 195196014 /nfs/dbraw/zinc/19/60/14/195196014.db2.gz MMQJRGVYUFUCEB-NTCAYCPXSA-N 0 0 453.885 6.271 50 5 JKBARN O=C(c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCC(Cc2ccccc2)CC1 ZINC000020664207 195197383 /nfs/dbraw/zinc/19/73/83/195197383.db2.gz DVYRVXVRZBOVOK-UHFFFAOYSA-N 0 0 498.988 5.176 50 5 JKBARN Cc1cccc(NC(=O)c2ccc(N3CCN(c4ccccc4Cl)CC3)c([N+](=O)[O-])c2)c1 ZINC000020664637 195197755 /nfs/dbraw/zinc/19/77/55/195197755.db2.gz VERCSGSBACTSLQ-UHFFFAOYSA-N 0 0 450.926 5.136 50 5 JKBARN Cc1ccc(NC(=O)c2ccc(N3CCN(c4ccccc4Cl)CC3)c([N+](=O)[O-])c2)cc1F ZINC000020664666 195197763 /nfs/dbraw/zinc/19/77/63/195197763.db2.gz UNTZBAHCGPVNOS-UHFFFAOYSA-N 0 0 468.916 5.275 50 5 JKBARN CCOc1ccc(-c2cc(C(=O)NCc3ccccc3)c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000020849683 195230828 /nfs/dbraw/zinc/23/08/28/195230828.db2.gz RGMAMVPSAAHVNT-UHFFFAOYSA-N 0 0 493.523 5.529 50 5 JKBARN CCCCNC(=O)c1cc(-c2ccc(OCC)cc2)nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c21 ZINC000020849678 195230878 /nfs/dbraw/zinc/23/08/78/195230878.db2.gz HKNSSRILNSXURP-UHFFFAOYSA-N 0 0 459.506 5.129 50 5 JKBARN O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc(NCCC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000020738521 195213900 /nfs/dbraw/zinc/21/39/00/195213900.db2.gz LQSIIHOHLZOGMC-DQEYMECFSA-N 0 0 483.568 5.909 50 5 JKBARN O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(Nc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000020738482 195213994 /nfs/dbraw/zinc/21/39/94/195213994.db2.gz KKNKFELSTCXVDB-DHIUTWEWSA-N 0 0 471.513 5.597 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])n1nc(-c2ccco2)nc1NCc1ccc(OCc2ccccc2)cc1 ZINC000020894680 195238920 /nfs/dbraw/zinc/23/89/20/195238920.db2.gz OQPDQGBMIXTKGC-UHFFFAOYSA-N 0 0 495.495 5.326 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)n1nc(-c2ccco2)nc1NCc1ccc(OCc2ccccc2)cc1 ZINC000020894677 195238949 /nfs/dbraw/zinc/23/89/49/195238949.db2.gz DUBFXLDREGGZKW-UHFFFAOYSA-N 0 0 495.495 5.326 50 5 JKBARN COc1cc(-c2noc(-c3ccc(NCc4ccc(C)cc4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000020897832 195240451 /nfs/dbraw/zinc/24/04/51/195240451.db2.gz UOUJSNJJYHELIP-UHFFFAOYSA-N 0 0 476.489 5.258 50 5 JKBARN Cc1cccc(-n2c(=O)c3ccc(Cl)cc3nc2SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 ZINC000020974892 195258048 /nfs/dbraw/zinc/25/80/48/195258048.db2.gz ZCSJCUXFIMMENC-UHFFFAOYSA-N 0 0 494.960 5.295 50 5 JKBARN CC(=O)N1N=C(c2ccccc2OCc2cccc(Br)c2)O[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000021091200 195274495 /nfs/dbraw/zinc/27/44/95/195274495.db2.gz LUFQDWXKKSRPAU-HSZRJFAPSA-N 0 0 496.317 5.175 50 5 JKBARN CC(=O)Oc1cc2ccccc2cc1C1=NN(C(C)=O)[C@@H](c2c3ccccc3cc3ccccc32)O1 ZINC000021091659 195274844 /nfs/dbraw/zinc/27/48/44/195274844.db2.gz MAJDFBXLRBDXCU-SSEXGKCCSA-N 0 0 474.516 6.311 50 5 JKBARN COc1ccc(Br)cc1[C@H]1OC(c2c3ccccc3cc3ccccc32)=NN1C(C)=O ZINC000021093209 195275106 /nfs/dbraw/zinc/27/51/06/195275106.db2.gz WNCDPFRDPDCVKX-RUZDIDTESA-N 0 0 475.342 6.003 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1ncnc2scc(-c3ccc(F)cc3)c21 ZINC000021120418 195279591 /nfs/dbraw/zinc/27/95/91/195279591.db2.gz NTWLUFMKFIODFR-GFCCVEGCSA-N 0 0 484.534 5.534 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1ncnc2scc(-c3ccc(F)cc3)c21 ZINC000021120421 195279612 /nfs/dbraw/zinc/27/96/12/195279612.db2.gz NTWLUFMKFIODFR-LBPRGKRZSA-N 0 0 484.534 5.534 50 5 JKBARN Cc1c(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cccc1-c1nc2ccccc2s1 ZINC000021146971 195281262 /nfs/dbraw/zinc/28/12/62/195281262.db2.gz RIPAAALGFCJOJP-UHFFFAOYSA-N 0 0 486.597 6.669 50 5 JKBARN Cc1ccc([P@@](=Nc2ccccc2[N+](=O)[O-])(Oc2cccc(Br)c2)C(C)(C)C)o1 ZINC000021487134 195303084 /nfs/dbraw/zinc/30/30/84/195303084.db2.gz NUGADSGYDSPEFT-GDLZYMKVSA-N 0 0 477.295 7.209 50 5 JKBARN Cc1ccc(Sc2ccc(CN3CCN(c4cccc(Cl)c4)CC3)cc2[N+](=O)[O-])cc1 ZINC000063111065 195431076 /nfs/dbraw/zinc/43/10/76/195431076.db2.gz VAOGCSOMICHFCV-UHFFFAOYSA-N 0 0 453.995 6.030 50 5 JKBARN Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]3CSCN3[C@]23C(=O)Nc2ccc(C)cc23)cc1 ZINC000106015419 195450446 /nfs/dbraw/zinc/45/04/46/195450446.db2.gz QEKIEKMHKQUNFP-BCCVMWATSA-N 0 0 499.592 5.030 50 5 JKBARN COc1ccc(Cn2cc([C@H](CC(=O)NCC(C)C)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000096275806 130012898 /nfs/dbraw/zinc/01/28/98/130012898.db2.gz WZPKIMHMNPBUJP-AREMUKBSSA-N 0 0 485.584 5.901 50 5 JKBARN COCCNC(=O)C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccccc2)c1 ZINC000096276733 130015182 /nfs/dbraw/zinc/01/51/82/130015182.db2.gz OGZMBOOSPDATKX-JOCHJYFZSA-N 0 0 459.502 5.153 50 5 JKBARN O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccccc2)c1)N1CCCC1 ZINC000096276805 130015351 /nfs/dbraw/zinc/01/53/51/130015351.db2.gz CRSLXFLENLSMHP-QHCPKHFHSA-N 0 0 455.514 6.013 50 5 JKBARN C[C@@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)/C=C/c1ccccc1 ZINC000096277067 130016515 /nfs/dbraw/zinc/01/65/15/130016515.db2.gz FECKLSAMKCUCQC-APHAIJBRSA-N 0 0 468.513 5.491 50 5 JKBARN C[C@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1cccc(F)c1 ZINC000096277186 130016792 /nfs/dbraw/zinc/01/67/92/130016792.db2.gz CYKQVQHXSQAUMP-QGZVFWFLSA-N 0 0 460.465 5.230 50 5 JKBARN C[C@@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)CCc1ccccc1 ZINC000096277423 130017145 /nfs/dbraw/zinc/01/71/45/130017145.db2.gz OBVAGUUGXNNZQO-FQEVSTJZSA-N 0 0 470.529 5.410 50 5 JKBARN O=C(NCCNc1nc(-c2ccccc2Cl)nc2cc(Cl)ccc21)c1cccc([N+](=O)[O-])c1 ZINC000096277687 130018340 /nfs/dbraw/zinc/01/83/40/130018340.db2.gz YJZVSPRSSBYBGJ-UHFFFAOYSA-N 0 0 482.327 5.354 50 5 JKBARN COc1ccc(Cn2cc([C@H](CC(=O)NCC(C)C)c3cccc([N+](=O)[O-])c3)c3ccccc32)cc1 ZINC000096277682 130018362 /nfs/dbraw/zinc/01/83/62/130018362.db2.gz FFHKCHRJMYFPFW-AREMUKBSSA-N 0 0 485.584 5.901 50 5 JKBARN COCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(C)cc1 ZINC000096277844 130018983 /nfs/dbraw/zinc/01/89/83/130018983.db2.gz QJSONUBKUSUOHV-DEOSSOPVSA-N 0 0 471.557 5.191 50 5 JKBARN O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccccc2)c1)NCc1ccccc1 ZINC000096278193 130019632 /nfs/dbraw/zinc/01/96/32/130019632.db2.gz LWZVDUDYVAYUCD-SANMLTNESA-N 0 0 491.547 6.707 50 5 JKBARN O=[N+]([O-])c1ccc(OS(=O)(=O)c2ccccc2OC(F)(F)F)c(-c2nc3ccccc3o2)c1 ZINC000096279063 130022133 /nfs/dbraw/zinc/02/21/33/130022133.db2.gz ARJPINQFSDYKAI-UHFFFAOYSA-N 0 0 480.376 5.069 50 5 JKBARN O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Cl)c1)NC[C@@H]1COc2ccccc2O1 ZINC000096290021 130038313 /nfs/dbraw/zinc/03/83/13/130038313.db2.gz FLMHYJNLZXHKCP-UXHICEINSA-N 0 0 491.931 5.208 50 5 JKBARN CC(C)CC1=NS(=O)(=O)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2N1c1ccccc1 ZINC000096293451 130047441 /nfs/dbraw/zinc/04/74/41/130047441.db2.gz SELWGYFGTUVQRL-UHFFFAOYSA-N 0 0 478.530 5.132 50 5 JKBARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000102788993 130304805 /nfs/dbraw/zinc/30/48/05/130304805.db2.gz YRKGYKRICRKDDK-NDEPHWFRSA-N 0 0 499.567 7.366 50 5 JKBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCC2)cc2c1OCCO2 ZINC000095475599 518129272 /nfs/dbraw/zinc/12/92/72/518129272.db2.gz GLXSUPXOUOYBCG-UHFFFAOYSA-N 0 0 473.485 5.304 50 5 JKBARN COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(C)c(C)c2)c(Cl)c1 ZINC000027521500 518144995 /nfs/dbraw/zinc/14/49/95/518144995.db2.gz PGTPANYRZOVWFO-YDZHTSKRSA-N 0 0 479.920 5.283 50 5 JKBARN Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)oc2c(C)c1 ZINC000001173660 518188156 /nfs/dbraw/zinc/18/81/56/518188156.db2.gz JNSYNJYIICWBKW-UHFFFAOYSA-N 0 0 460.515 5.455 50 5 JKBARN Cc1ccc(Oc2cccc(N3C(=O)c4ccc(Oc5cccc([N+](=O)[O-])c5)cc4C3=O)c2)cc1C ZINC000002030873 518189546 /nfs/dbraw/zinc/18/95/46/518189546.db2.gz WBPPWKISRYIBSJ-UHFFFAOYSA-N 0 0 480.476 6.597 50 5 JKBARN CC(C)(C)c1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc(C(C)(C)C)c1O ZINC000002307037 518991424 /nfs/dbraw/zinc/99/14/24/518991424.db2.gz LZICBTUIKQSTJX-ODLFYWEKSA-N 0 0 456.926 5.893 50 5 JKBARN CC(C)(C)c1ccc(OCc2nnc(Sc3ccc([N+](=O)[O-])cn3)n2-c2ccccc2)cc1 ZINC000006146211 519042331 /nfs/dbraw/zinc/04/23/31/519042331.db2.gz YFPYLPGHKFDPSY-UHFFFAOYSA-N 0 0 461.547 5.598 50 5 JKBARN CC(C)(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc2c(c1)CCCCc1ccccc1-2 ZINC000045071293 519372784 /nfs/dbraw/zinc/37/27/84/519372784.db2.gz UKYFRLJLVPYOMM-UHFFFAOYSA-N 0 0 460.486 6.141 50 5 JKBARN CC(C)CCn1cnc2c(c3nc4ccccc4nc3n2-c2cc(Cl)ccc2Cl)c1=O ZINC000002425106 519704128 /nfs/dbraw/zinc/70/41/28/519704128.db2.gz VBCAXCSUFLWURA-UHFFFAOYSA-N 0 0 452.345 5.637 50 5 JKBARN CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)n2)cc1 ZINC000012510619 519708249 /nfs/dbraw/zinc/70/82/49/519708249.db2.gz KBFHNLKCUWWLPN-UHFFFAOYSA-N 0 0 479.562 5.165 50 5 JKBARN CC(C)COc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000037385394 519766060 /nfs/dbraw/zinc/76/60/60/519766060.db2.gz DJUZFKMCUIQVKL-UHFFFAOYSA-N 0 0 475.480 5.269 50 5 JKBARN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000004113418 519803232 /nfs/dbraw/zinc/80/32/32/519803232.db2.gz XVNLDAHYGUOZCH-QOEFQVSFSA-N 0 0 450.491 5.013 50 5 JKBARN CCCN1c2ccc(-c3noc(-c4cccc([N+](=O)[O-])c4)n3)cc2Sc2ccccc2C1=O ZINC000064980221 519865044 /nfs/dbraw/zinc/86/50/44/519865044.db2.gz YQTGVRMAFVIYLX-UHFFFAOYSA-N 0 0 458.499 5.833 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)cc2)c1=O ZINC000002401444 520139932 /nfs/dbraw/zinc/13/99/32/520139932.db2.gz LDOORZRAHAIXIW-UHFFFAOYSA-N 0 0 469.589 5.434 50 5 JKBARN CCCOC(=O)c1c(-c2ccc([C@@H](C)CC)cc2)csc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000002090532 520222005 /nfs/dbraw/zinc/22/20/05/520222005.db2.gz GRKUFHTZUNPAKB-MXHVWWQHSA-N 0 0 492.597 7.056 50 5 JKBARN CCOP(=O)(Cc1c2ccccc2c(CP(=O)(OCC)OCC)c2ccccc21)OCC ZINC000016696897 520239434 /nfs/dbraw/zinc/23/94/34/520239434.db2.gz PKLFGXZSNISEOV-UHFFFAOYSA-N 0 0 478.462 7.525 50 5 JKBARN CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000002267529 520572234 /nfs/dbraw/zinc/57/22/34/520572234.db2.gz HPSZDJFYTVXRQH-HHHXNRCGSA-N 0 0 491.012 7.598 50 5 JKBARN CCCSc1nnc2c(n1)O[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccc(Br)cc1-2 ZINC000002822727 520572766 /nfs/dbraw/zinc/57/27/66/520572766.db2.gz KAENXVMDHCEVJL-KRWDZBQOSA-N 0 0 474.340 5.215 50 5 JKBARN CCOc1cc(C(=O)OCc2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)cc(OCC)c1OCC ZINC000027520312 520673121 /nfs/dbraw/zinc/67/31/21/520673121.db2.gz KFSRDXAZIINLJH-UHFFFAOYSA-N 0 0 469.490 5.716 50 5 JKBARN CCOC(=O)CCc1ccc(OC(=O)c2c(C)onc2-c2c(Cl)cccc2Cl)c([N+](=O)[O-])c1 ZINC000002160786 520719892 /nfs/dbraw/zinc/71/98/92/520719892.db2.gz FHFDRGWLOFWVDE-UHFFFAOYSA-N 0 0 493.299 5.580 50 5 JKBARN CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3ccc(OC)cc3c(=O)oc2c1C ZINC000002094122 520742833 /nfs/dbraw/zinc/74/28/33/520742833.db2.gz UMVZGBBLXIXTBT-HSZRJFAPSA-N 0 0 489.524 5.264 50 5 biogenic JKBARN CCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1[N+](=O)[O-] ZINC000004119668 520902612 /nfs/dbraw/zinc/90/26/12/520902612.db2.gz JVICSJNPQPFASX-UHFFFAOYSA-N 0 0 496.511 5.129 50 5 JKBARN CCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccccc3[N+](=O)[O-])o1)Nc1ccccc1-2 ZINC000002059785 520981173 /nfs/dbraw/zinc/98/11/73/520981173.db2.gz FJQUJEWTESLYQV-QFIPXVFZSA-N 0 0 475.530 6.102 50 5 JKBARN CCOc1ccc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000016677160 521112151 /nfs/dbraw/zinc/11/21/51/521112151.db2.gz GNSMUBRRIYIWPX-UHFFFAOYSA-N 0 0 473.485 5.478 50 5 JKBARN CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1[N+](=O)[O-] ZINC000012412250 521236189 /nfs/dbraw/zinc/23/61/89/521236189.db2.gz UDNUOAXTDIHDDH-XMMPIXPASA-N 0 0 469.501 5.271 50 5 JKBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(CC)n(C[C@H]2CCCO2)c3=O)cc1 ZINC000006150862 521264393 /nfs/dbraw/zinc/26/43/93/521264393.db2.gz UVYUFBAVSMSEKZ-OAQYLSRUSA-N 0 0 481.600 5.368 50 5 JKBARN CCCCc1ccc(-n2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1 ZINC000002315731 521264786 /nfs/dbraw/zinc/26/47/86/521264786.db2.gz CTLDAFOEVXZOJH-UHFFFAOYSA-N 0 0 468.473 5.795 50 5 JKBARN CCCCc1ccc(C(=O)N/C(=C\c2ccc(C)cc2)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000027521181 521270233 /nfs/dbraw/zinc/27/02/33/521270233.db2.gz OWKAKDJDZNQRGD-JLPGSUDCSA-N 0 0 491.975 6.309 50 5 JKBARN CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000002267521 521285151 /nfs/dbraw/zinc/28/51/51/521285151.db2.gz CQEJMRYDVFDMDG-KPKJPENVSA-N 0 0 484.624 6.808 50 5 JKBARN CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(OC)c([N+](=O)[O-])c2)c(C(C)(C)CC)c1 ZINC000019880587 521371703 /nfs/dbraw/zinc/37/17/03/521371703.db2.gz HPQJMFPDYQIXOM-UHFFFAOYSA-N 0 0 470.610 6.776 50 5 JKBARN CCOC(=O)c1c(C)c(C(=O)Nc2cc(C)ccc2C)sc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000012285461 521387382 /nfs/dbraw/zinc/38/73/82/521387382.db2.gz NQFPGHAADWCUHS-UHFFFAOYSA-N 0 0 481.530 5.263 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)sc(C)c1-c1ccccc1 ZINC000027571726 521410454 /nfs/dbraw/zinc/41/04/54/521410454.db2.gz TXOJZWOQFOLUAK-UHFFFAOYSA-N 0 0 483.545 6.412 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2sc3cccc([N+](=O)[O-])c3c2Cl)sc2c1CCCC2 ZINC000016683092 521413376 /nfs/dbraw/zinc/41/33/76/521413376.db2.gz BPTJJSOAXLVPLY-UHFFFAOYSA-N 0 0 464.952 5.832 50 5 JKBARN CCOC(=O)c1c2c(sc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCCC1)CCCC2 ZINC000006089555 521419073 /nfs/dbraw/zinc/41/90/73/521419073.db2.gz PGWRGNMJWPDINY-UHFFFAOYSA-N 0 0 471.579 5.345 50 5 JKBARN CCOC(=O)c1c2ccc(Br)c(OCC)c2sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002075204 521421084 /nfs/dbraw/zinc/42/10/84/521421084.db2.gz ROMDWOHKWJHXBB-UHFFFAOYSA-N 0 0 493.335 5.400 50 5 JKBARN CCOC(=O)c1cc(C(=O)c2cccc3ccccc32)n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12 ZINC000002529487 521428280 /nfs/dbraw/zinc/42/82/80/521428280.db2.gz ZZWXSHUXSUPINF-UHFFFAOYSA-N 0 0 478.504 5.999 50 5 JKBARN CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccc(OCC)cc1[N+](=O)[O-] ZINC000016346175 521434991 /nfs/dbraw/zinc/43/49/91/521434991.db2.gz HTIFIEGWHNVFKH-UHFFFAOYSA-N 0 0 485.587 5.631 50 5 JKBARN CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1OC ZINC000016694771 521448786 /nfs/dbraw/zinc/44/87/86/521448786.db2.gz MLRXRANKNDIEAB-BUHFOSPRSA-N 0 0 484.512 5.257 50 5 JKBARN CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(Nc3ccc(C)c(F)c3)c([N+](=O)[O-])c2)cc1 ZINC000012411074 521512770 /nfs/dbraw/zinc/51/27/70/521512770.db2.gz KQEBFSSWWIEGFA-UHFFFAOYSA-N 0 0 482.424 5.123 50 5 JKBARN CCOC(=O)c1sc2cccc(F)c2c1COC(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000014730514 521619031 /nfs/dbraw/zinc/61/90/31/521619031.db2.gz ZXOJIHOMZWRQCR-UHFFFAOYSA-N 0 0 489.524 5.429 50 5 JKBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCC2)ccc1OC(C)C ZINC000079473944 521895748 /nfs/dbraw/zinc/89/57/48/521895748.db2.gz QOJKHZOUZPUIED-UHFFFAOYSA-N 0 0 487.556 6.710 50 5 JKBARN COc1cc(C=C2SC(=S)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000016193188 521976251 /nfs/dbraw/zinc/97/62/51/521976251.db2.gz YCTHOJJUYUFQIG-CHHVJCJISA-N 0 0 456.423 5.744 50 5 JKBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000008871131 522070023 /nfs/dbraw/zinc/07/00/23/522070023.db2.gz XAQDNMBZTSMEBU-LBPRGKRZSA-N 0 0 452.345 5.870 50 5 JKBARN CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000016486583 522071983 /nfs/dbraw/zinc/07/19/83/522071983.db2.gz MNLHZPAYZLQWAU-IQGLISFBSA-N 0 0 477.586 5.071 50 5 JKBARN CC[C@@H](C)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCC(C)C)c3=O)cc1 ZINC000002428941 522426295 /nfs/dbraw/zinc/42/62/95/522426295.db2.gz HSGGXMMUCFOOLN-GOSISDBHSA-N 0 0 453.590 6.152 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cc(C)cc(C)c2)c(=O)n1[C@H](C)c1ccccc1 ZINC000002240437 522467763 /nfs/dbraw/zinc/46/77/63/522467763.db2.gz XSMLHLKIBAIOOF-HXUWFJFHSA-N 0 0 473.580 6.072 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c(=O)n1C1CCCCC1 ZINC000002404382 522468084 /nfs/dbraw/zinc/46/80/84/522468084.db2.gz BCBPSLFGJCZLIU-UHFFFAOYSA-N 0 0 457.965 6.005 50 5 JKBARN COc1cc(OC)c(OC)cc1/C=C/c1nc2cc3ccccc3cc2c(=O)n1-c1cc(C)cc(C)c1 ZINC000009489914 522816806 /nfs/dbraw/zinc/81/68/06/522816806.db2.gz PUKJUGUOPARRSW-ZHACJKMWSA-N 0 0 492.575 6.352 50 5 JKBARN COc1cc(OC)cc([C@@H](Nc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])c2nccn2C)c1 ZINC000009467061 522878612 /nfs/dbraw/zinc/87/86/12/522878612.db2.gz UJCATTBTCZDCEH-GOSISDBHSA-N 0 0 470.835 5.219 50 5 JKBARN COc1cc(OC)cc([C@H](Nc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])c2nccn2C)c1 ZINC000009467065 522884045 /nfs/dbraw/zinc/88/40/45/522884045.db2.gz UJCATTBTCZDCEH-SFHVURJKSA-N 0 0 470.835 5.219 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1cc3c(cc1[N+](=O)[O-])OCO3)CC2 ZINC000016672226 523040515 /nfs/dbraw/zinc/04/05/15/523040515.db2.gz LDECEJAXSXIBTD-RUZDIDTESA-N 0 0 482.920 5.142 50 5 JKBARN COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1cc3c(cc1[N+](=O)[O-])OCO3)CC2 ZINC000016672224 523051360 /nfs/dbraw/zinc/05/13/60/523051360.db2.gz LDECEJAXSXIBTD-VWLOTQADSA-N 0 0 482.920 5.142 50 5 JKBARN COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(C/C=C/c1ccccc1[N+](=O)[O-])CC2 ZINC000016672232 523051937 /nfs/dbraw/zinc/05/19/37/523051937.db2.gz LSTUOAHBCXPCAT-MDRWGITRSA-N 0 0 464.949 5.926 50 5 JKBARN COc1ccc(-c2c3oc4c(ccc(O)c4C)c3nc3c2c(=O)[nH]n3C(C)C)c(OC)c1OC ZINC000079478749 523081609 /nfs/dbraw/zinc/08/16/09/523081609.db2.gz JXPXJNMICHOYAL-UHFFFAOYSA-N 0 0 463.490 5.324 50 5 JKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c3ccccc3n2)cc1 ZINC000004196519 523103083 /nfs/dbraw/zinc/10/30/83/523103083.db2.gz HMOHQKVKFHXEQW-UHFFFAOYSA-N 0 0 456.454 5.167 50 5 JKBARN COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000035325378 523167000 /nfs/dbraw/zinc/16/70/00/523167000.db2.gz ZGOLBGSDBMETLR-NRFANRHFSA-N 0 0 462.556 6.144 50 5 JKBARN COc1ccc(-c2nc(NC(=O)c3ccccc3OC)sc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016675965 523221877 /nfs/dbraw/zinc/22/18/77/523221877.db2.gz BVQCVDCFSRABPI-UHFFFAOYSA-N 0 0 461.499 5.655 50 5 JKBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCC(C)C)c3=O)cc1Cl ZINC000002411968 523323887 /nfs/dbraw/zinc/32/38/87/523323887.db2.gz XKAUEKLPJQBIHN-UHFFFAOYSA-N 0 0 461.953 5.300 50 5 JKBARN COc1ccc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000002083669 523420303 /nfs/dbraw/zinc/42/03/03/523420303.db2.gz KRWCFTFDIGYVCY-OYKKKHCWSA-N 0 0 480.476 5.680 50 5 JKBARN CCn1cnc2sc(C(=O)Nc3cc(Sc4ccc(F)cc4)cc([N+](=O)[O-])c3)c(C)c2c1=O ZINC000002910880 523572258 /nfs/dbraw/zinc/57/22/58/523572258.db2.gz HMKZZSYRPVCXCN-UHFFFAOYSA-N 0 0 484.534 5.237 50 5 JKBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(C)cc2C)c(Cl)c1 ZINC000027521598 523619515 /nfs/dbraw/zinc/61/95/15/523619515.db2.gz XTTWVMBPAMQONI-YDZHTSKRSA-N 0 0 479.920 5.283 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc1[N+](=O)[O-] ZINC000002978887 523682269 /nfs/dbraw/zinc/68/22/69/523682269.db2.gz JPIOXIFCGUBMEI-UHFFFAOYSA-N 0 0 490.541 5.464 50 5 JKBARN COc1ccc(C(=O)c2c(N)c(-c3nc(-c4cccc([N+](=O)[O-])c4)cs3)c3ccccn32)cc1 ZINC000020441943 523779431 /nfs/dbraw/zinc/77/94/31/523779431.db2.gz UCRQLUQDLMAAQC-UHFFFAOYSA-N 0 0 470.510 5.460 50 5 JKBARN CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000016162111 523869033 /nfs/dbraw/zinc/86/90/33/523869033.db2.gz JIXKRIJJLLANEL-UHFFFAOYSA-N 0 0 498.587 5.688 50 5 JKBARN CC[C@H](C)N(CC(=O)N(Cc1cccs1)Cc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000033626991 523925802 /nfs/dbraw/zinc/92/58/02/523925802.db2.gz LGUJLNHGRREOIH-IBGZPJMESA-N 0 0 465.575 5.126 50 5 JKBARN CN(C(=O)c1ccc(NC(=O)c2ccc(NC3CCCCC3)c([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000016474166 523934739 /nfs/dbraw/zinc/93/47/39/523934739.db2.gz XQDLVFWZJGROKM-UHFFFAOYSA-N 0 0 472.545 5.868 50 5 JKBARN COc1ccc(CCn2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\c2ccccc2)cc1OC ZINC000012371325 523984881 /nfs/dbraw/zinc/98/48/81/523984881.db2.gz FMFJOHNSVUITAW-QPLCGJKRSA-N 0 0 461.543 5.617 50 5 JKBARN COC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000002763030 524023573 /nfs/dbraw/zinc/02/35/73/524023573.db2.gz DXLXPBZEDZGMRP-UHFFFAOYSA-N 0 0 481.313 5.434 50 5 JKBARN Cc1ccc(C)c(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000036350576 524089834 /nfs/dbraw/zinc/08/98/34/524089834.db2.gz GAKKYNOMRHWHNP-VWNXMTODSA-N 0 0 478.346 6.216 50 5 JKBARN Cc1cccc(-n2c(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)nc3ccccc3c2=O)c1 ZINC000002624356 524139785 /nfs/dbraw/zinc/13/97/85/524139785.db2.gz RYDAOCVXSDYCOW-HNNXBMFYSA-N 0 0 494.960 5.375 50 5 JKBARN Cc1cccc(-n2cc(-c3ccccc3)c3c2ncnc3N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000016712805 524139897 /nfs/dbraw/zinc/13/98/97/524139897.db2.gz SNUYWONGUFUTRI-UHFFFAOYSA-N 0 0 490.567 5.631 50 5 JKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(COc5cccc6ccccc65)nc34)c21 ZINC000033326964 524207172 /nfs/dbraw/zinc/20/71/72/524207172.db2.gz MRARUMHHHZNMRF-UHFFFAOYSA-N 0 0 465.460 5.947 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5nn(C)c(C(F)(F)F)c5Cl)nc34)c21 ZINC000022709910 524208080 /nfs/dbraw/zinc/20/80/80/524208080.db2.gz MYTZJKZCUCFBPZ-UHFFFAOYSA-N 0 0 473.818 5.206 50 5 JKBARN C[C@@H]1CCCN(c2c(F)c(N3CCCC[C@@H]3C)c(F)c3sc4nc5ccccc5n4c(=O)c32)C1 ZINC000012417780 524246285 /nfs/dbraw/zinc/24/62/85/524246285.db2.gz FCYJNTRCGZYKFT-CVEARBPZSA-N 0 0 482.600 5.956 50 5 JKBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2-c2ccc(Cl)cc2Cl)cc1 ZINC000002218966 524255932 /nfs/dbraw/zinc/25/59/32/524255932.db2.gz MAUZJIJKRMSDIO-UHFFFAOYSA-N 0 0 492.362 5.279 50 5 JKBARN COc1ccc(Cn2c3ncn(Cc4ccccc4Cl)c(=O)c3c3nc4ccccc4nc32)cc1 ZINC000002250027 524258329 /nfs/dbraw/zinc/25/83/29/524258329.db2.gz QFJIDXVZBIFFBW-UHFFFAOYSA-N 0 0 481.943 5.053 50 5 JKBARN COc1ccccc1/N=c1\oc2ccc([N+](=O)[O-])cc2cc1C(=O)Nc1ccc(Br)cc1 ZINC000012285217 524327941 /nfs/dbraw/zinc/32/79/41/524327941.db2.gz MWXUFTCOFZBMOE-RWEWTDSWSA-N 0 0 494.301 5.597 50 5 JKBARN COc1ccc(N2C(=O)c3cccc4c(OCc5ccccc5[N+](=O)[O-])ccc(c43)C2=O)cc1 ZINC000095470862 524399315 /nfs/dbraw/zinc/39/93/15/524399315.db2.gz YXKOKCPVQMWDRP-UHFFFAOYSA-N 0 0 454.438 5.136 50 5 JKBARN Cc1ccc(CNC(=O)c2cc(-c3ccc(C)cc3)nc3n[nH]c(-c4cccc([N+](=O)[O-])c4)c32)cc1 ZINC000008607562 524553898 /nfs/dbraw/zinc/55/38/98/524553898.db2.gz KMDBDEODYUFDGS-UHFFFAOYSA-N 0 0 477.524 5.747 50 5 JKBARN Cc1cccc2c3nc4ccccc4nc3n(CCOC(=O)c3ccc(Br)o3)c21 ZINC000002432977 524968197 /nfs/dbraw/zinc/96/81/97/524968197.db2.gz GYLSYXWRAUQGBY-UHFFFAOYSA-N 0 0 450.292 5.259 50 5 JKBARN Cc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000012447075 525023276 /nfs/dbraw/zinc/02/32/76/525023276.db2.gz HNBNOMMGYORCSI-XMMPIXPASA-N 0 0 453.502 5.489 50 5 JKBARN Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3[C@@H]2c2cccc(OC(C)C)c2)no1 ZINC000009487803 525050176 /nfs/dbraw/zinc/05/01/76/525050176.db2.gz LNYGSDMXTJULRN-DEOSSOPVSA-N 0 0 466.493 5.780 50 5 JKBARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C2=O)cc1 ZINC000001167564 525050658 /nfs/dbraw/zinc/05/06/58/525050658.db2.gz OSMPIUSDPLKWCS-JAIQZWGSSA-N 0 0 497.916 5.492 50 5 JKBARN Cc1ccc(NC(=O)CSc2nc3c(C)cccc3c(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-] ZINC000020446936 525079384 /nfs/dbraw/zinc/07/93/84/525079384.db2.gz DUOUDXNYAKVSLW-UHFFFAOYSA-N 0 0 462.506 5.692 50 5 JKBARN Cc1ccccc1CN(c1cccc(Br)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000036247844 525132336 /nfs/dbraw/zinc/13/23/36/525132336.db2.gz OHJBTIRCYOHBNF-UHFFFAOYSA-N 0 0 461.337 5.061 50 5 JKBARN Cc1ccc(NC(=O)N2[C@H](c3ccccc3)COC23CCN(c2ccc([N+](=O)[O-])cc2)CC3)cc1 ZINC000008857339 525149153 /nfs/dbraw/zinc/14/91/53/525149153.db2.gz NONPXZCGPLBFRH-VWLOTQADSA-N 0 0 472.545 5.505 50 5 JKBARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000002210353 525268291 /nfs/dbraw/zinc/26/82/91/525268291.db2.gz NLOVSJJBRZFFCN-HHHXNRCGSA-N 0 0 499.523 5.851 50 5 JKBARN Cc1ccccc1OCc1nnc(SCc2c(Cl)cccc2[N+](=O)[O-])n1-c1ccccc1 ZINC000016285834 525316879 /nfs/dbraw/zinc/31/68/79/525316879.db2.gz MXYCRZXDTLTMCE-UHFFFAOYSA-N 0 0 466.950 6.009 50 5 JKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025577565 525318470 /nfs/dbraw/zinc/31/84/70/525318470.db2.gz ZWDCVCPCVGQKMC-XNMGPUDCSA-N 0 0 469.928 6.818 50 5 JKBARN C[C@@H](NC(=S)NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1)C12CC3CC(CC(C3)C1)C2 ZINC000012383195 525386554 /nfs/dbraw/zinc/38/65/54/525386554.db2.gz HVIDGEDGQWFHKJ-ZJRYTYELSA-N 0 0 453.564 5.064 50 5 JKBARN Cc1[nH]c2ccc(-c3nnc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)n3-c3ccccc3)cc2c1C ZINC000002911391 525420083 /nfs/dbraw/zinc/42/00/83/525420083.db2.gz SRRROQLSQZXSPU-UHFFFAOYSA-N 0 0 498.568 5.671 50 5 JKBARN Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1[N+](=O)[O-] ZINC000016361935 525430218 /nfs/dbraw/zinc/43/02/18/525430218.db2.gz UVTVCBHWQIZEGM-ACCUITESSA-N 0 0 456.889 5.907 50 5 JKBARN Cc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)c(C)c1 ZINC000013644078 525442748 /nfs/dbraw/zinc/44/27/48/525442748.db2.gz MOKSWHQQTASDCZ-UHFFFAOYSA-N 0 0 491.523 6.589 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1 ZINC000020508352 525468198 /nfs/dbraw/zinc/46/81/98/525468198.db2.gz RYILMHAWMFQFTC-PKTZIBPZSA-N 0 0 479.558 5.240 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1 ZINC000020508349 525470013 /nfs/dbraw/zinc/47/00/13/525470013.db2.gz RYILMHAWMFQFTC-GOTSBHOMSA-N 0 0 479.558 5.240 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)C12CC4CC(CC(C4)C1)C2)[C@@H]3c1ccc([N+](=O)[O-])cc1 ZINC000012371453 525481579 /nfs/dbraw/zinc/48/15/79/525481579.db2.gz IFTHONZPBXCILH-CPUNTBAPSA-N 0 0 485.584 5.775 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)C12CC4CC(CC(C4)C1)C2)[C@H]3c1ccc([N+](=O)[O-])cc1 ZINC000012371452 525481717 /nfs/dbraw/zinc/48/17/17/525481717.db2.gz IFTHONZPBXCILH-JGXZDVHOSA-N 0 0 485.584 5.775 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(C)cc1)[C@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012447611 525482849 /nfs/dbraw/zinc/48/28/49/525482849.db2.gz PSDILUYDQDCDRH-VWLOTQADSA-N 0 0 475.932 5.834 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)[C@@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012371465 525483659 /nfs/dbraw/zinc/48/36/59/525483659.db2.gz QELQVBCXTKGWDZ-XMMPIXPASA-N 0 0 461.905 5.526 50 5 JKBARN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H](C(=O)c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN21 ZINC000013541085 525590565 /nfs/dbraw/zinc/59/05/65/525590565.db2.gz LTUBORRLMJGHQI-HXFQDRMMSA-N 0 0 499.592 5.030 50 5 JKBARN Cc1c(C(=O)NC/C(=C\c2ccccc2Cl)c2nc(-c3ccccc3)cs2)cccc1[N+](=O)[O-] ZINC000012372504 525601916 /nfs/dbraw/zinc/60/19/16/525601916.db2.gz OLIWILSZVMGSRL-XSFVSMFZSA-N 0 0 489.984 6.651 50 5 JKBARN COc1ccc2c3ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)cc3oc(=O)c2c1 ZINC000002150454 525619033 /nfs/dbraw/zinc/61/90/33/525619033.db2.gz PWFGOIZYGIGUQG-QHCPKHFHSA-N 0 0 475.497 5.126 50 5 biogenic JKBARN COc1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)nc2c1 ZINC000002860910 525684500 /nfs/dbraw/zinc/68/45/00/525684500.db2.gz XEKQCMCFKBMRKW-UHFFFAOYSA-N 0 0 455.426 5.924 50 5 JKBARN Cc1cc2nnc(Sc3ccc(S(=O)(=O)Nc4ccccc4)cc3[N+](=O)[O-])n2c2ccccc12 ZINC000033622496 525688370 /nfs/dbraw/zinc/68/83/70/525688370.db2.gz FEQAIPWYHDULHW-UHFFFAOYSA-N 0 0 491.554 5.051 50 5 JKBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc([N+](=O)[O-])c1)N(c1cccc(C(F)(F)F)c1)C3=O ZINC000002870501 525692212 /nfs/dbraw/zinc/69/22/12/525692212.db2.gz HAXRFUQESQUTFL-JOCHJYFZSA-N 0 0 494.425 6.087 50 5 JKBARN Cc1ccc(-c2csc(N3N=C(c4cc(C)ccc4C)C[C@@H]3c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000012462016 525780644 /nfs/dbraw/zinc/78/06/44/525780644.db2.gz ANENWEQRLMSRBT-AREMUKBSSA-N 0 0 468.582 6.999 50 5 JKBARN Cc1ccc(-c2nc(OC(C)C)nn2-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc1 ZINC000035254656 525817541 /nfs/dbraw/zinc/81/75/41/525817541.db2.gz NUIPWQIDRPVZAY-UHFFFAOYSA-N 0 0 491.935 5.844 50 5 JKBARN Cc1ccc(-c2nc(NC(=O)c3ccc(Cl)cc3Cl)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000002916706 525818901 /nfs/dbraw/zinc/81/89/01/525818901.db2.gz USDVZBFJNSGVDQ-UHFFFAOYSA-N 0 0 498.391 7.561 50 5 JKBARN Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000016347623 525823679 /nfs/dbraw/zinc/82/36/79/525823679.db2.gz UVTCTWFDHRTGPQ-UHFFFAOYSA-N 0 0 481.508 7.347 50 5 JKBARN Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000027500870 525827628 /nfs/dbraw/zinc/82/76/28/525827628.db2.gz HDPGNUPVUWBUPC-UHFFFAOYSA-N 0 0 468.332 6.195 50 5 JKBARN Cc1c(NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc32)cccc1[N+](=O)[O-] ZINC000016392337 525859323 /nfs/dbraw/zinc/85/93/23/525859323.db2.gz YKTFIYALCWOSAM-UHFFFAOYSA-N 0 0 463.291 5.528 50 5 JKBARN Cc1c(OC(=O)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)ccc2c3ccccc3c(=O)oc12 ZINC000002399415 525880676 /nfs/dbraw/zinc/88/06/76/525880676.db2.gz LRBSQUNJRNFYIY-AREMUKBSSA-N 0 0 493.515 5.828 50 5 JKBARN Cc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)cnc2SCC(=O)N2CCc3ccccc32)cc1 ZINC000044086550 525892955 /nfs/dbraw/zinc/89/29/55/525892955.db2.gz CMCFWPPUZZNRDW-UHFFFAOYSA-N 0 0 470.554 5.437 50 5 JKBARN Cc1ccc(-n2c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nnc2-c2ccncc2)cc1Cl ZINC000009291062 525901619 /nfs/dbraw/zinc/90/16/19/525901619.db2.gz SFIWXSNNMBVXCQ-UHFFFAOYSA-N 0 0 465.922 5.174 50 5 JKBARN Cc1c([N+](=O)[O-])c(-c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)nn1C ZINC000013643807 525928026 /nfs/dbraw/zinc/92/80/26/525928026.db2.gz CPTDIRSQPBNQTC-UHFFFAOYSA-N 0 0 492.471 5.109 50 5 JKBARN Cc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000041091581 525929715 /nfs/dbraw/zinc/92/97/15/525929715.db2.gz OLMDNTAOTIATTO-UHFFFAOYSA-N 0 0 490.951 5.533 50 5 JKBARN Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3n2)cc1 ZINC000027527744 525931692 /nfs/dbraw/zinc/93/16/92/525931692.db2.gz IHMIYOSWPLQNJI-UHFFFAOYSA-N 0 0 498.524 5.024 50 5 JKBARN Cc1c2oc3c(nc4c(c(=O)[nH]n4C4CCCCC4)c3-c3cccc4cccnc43)c2ccc1O ZINC000079492158 525997420 /nfs/dbraw/zinc/99/74/20/525997420.db2.gz LJJIGWCAYJOQLA-UHFFFAOYSA-N 0 0 464.525 6.771 50 5 JKBARN Cc1ccc(C(=O)COC(=O)c2ccc3nc4c(nc3c2)-c2cccc3cccc-4c23)cc1[N+](=O)[O-] ZINC000002308557 526047863 /nfs/dbraw/zinc/04/78/63/526047863.db2.gz YJDMTUZGAHBDBW-UHFFFAOYSA-N 0 0 475.460 5.687 50 5 JKBARN Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000016282590 526054539 /nfs/dbraw/zinc/05/45/39/526054539.db2.gz HIKJIPVSHJDNLH-UHFFFAOYSA-N 0 0 474.542 5.269 50 5 JKBARN Cc1ccc(C(=O)N(CC(=O)N(Cc2cccs2)Cc2ccccc2)CC(C)C)cc1[N+](=O)[O-] ZINC000033629890 526069334 /nfs/dbraw/zinc/06/93/34/526069334.db2.gz SPCRFRYOEGGVLG-UHFFFAOYSA-N 0 0 479.602 5.292 50 5 JKBARN Cc1ccc(C(=O)N2C=CN(c3ccc([N+](=O)[O-])cc3)[C@@H]2c2nccn2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000012447609 526078464 /nfs/dbraw/zinc/07/84/64/526078464.db2.gz SGQQTELHYHJNDD-VWLOTQADSA-N 0 0 496.483 5.130 50 5 JKBARN COc1cccc(N(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000036247094 526135798 /nfs/dbraw/zinc/13/57/98/526135798.db2.gz GPWCHMPTTDICKL-UHFFFAOYSA-N 0 0 466.437 5.018 50 5 JKBARN Cc1cc(C(=O)COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C)n1C(C)C ZINC000022617970 526211035 /nfs/dbraw/zinc/21/10/35/526211035.db2.gz UHTQIYDXHXTOLI-UHFFFAOYSA-N 0 0 497.935 5.539 50 5 JKBARN Cc1cc(C(=O)COC(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)c(C)n1C[C@@H]1CCCO1 ZINC000025398405 526211079 /nfs/dbraw/zinc/21/10/79/526211079.db2.gz BNWDGMOJRAVAFW-FQEVSTJZSA-N 0 0 494.569 5.383 50 5 JKBARN Cc1cnn(CCc2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)c1 ZINC000013643869 526264086 /nfs/dbraw/zinc/26/40/86/526264086.db2.gz HZVFUWAHRQIMQW-UHFFFAOYSA-N 0 0 461.501 5.239 50 5 JKBARN O=C(CCc1c(-c2ccccc2)nc2ccc(-c3cccc([N+](=O)[O-])c3)cn21)NCCc1ccccn1 ZINC000085409139 526578034 /nfs/dbraw/zinc/57/80/34/526578034.db2.gz LKVSDWQNVKOBLW-UHFFFAOYSA-N 0 0 491.551 5.263 50 5 JKBARN O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027528319 526588316 /nfs/dbraw/zinc/58/83/16/526588316.db2.gz YMLRMHUTIMXSIL-UHFFFAOYSA-N 0 0 472.932 5.426 50 5 JKBARN O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)Nc1cccc(C(F)(F)F)c1 ZINC000002771274 526595519 /nfs/dbraw/zinc/59/55/19/526595519.db2.gz GNPCJMSOWFSQFB-UHFFFAOYSA-N 0 0 475.379 5.885 50 5 JKBARN O=C(c1cc(Br)c(Br)s1)N1CCS[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002743766 526599475 /nfs/dbraw/zinc/59/94/75/526599475.db2.gz WWLXTSRCGUFFGT-CQSZACIVSA-N 0 0 478.187 5.069 50 5 JKBARN O=C(c1cc(Cl)ccc1[N+](=O)[O-])N(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccc(F)c(F)c1 ZINC000020436081 526610479 /nfs/dbraw/zinc/61/04/79/526610479.db2.gz BSIBUBZXHATWIR-UHFFFAOYSA-N 0 0 496.209 5.575 50 5 JKBARN Cc1noc(C[C@@H](CC(=O)c2ccc(OCc3ccccc3)cc2)c2ccccc2)c1[N+](=O)[O-] ZINC000019872781 526629639 /nfs/dbraw/zinc/62/96/39/526629639.db2.gz AYTZDZWVSMANBQ-HSZRJFAPSA-N 0 0 456.498 6.070 50 5 JKBARN O=C(COC(=O)c1ccc2c(c1)-c1ccccc1C2=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002305367 526914370 /nfs/dbraw/zinc/91/43/70/526914370.db2.gz JACVOTKQFAQCJN-UHFFFAOYSA-N 0 0 479.444 5.638 50 5 JKBARN O=C(COc1ccc([N+](=O)[O-])cc1)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 ZINC000033670939 526967019 /nfs/dbraw/zinc/96/70/19/526967019.db2.gz SWTNRWVKVVHCTI-QCOUUILKSA-N 0 0 479.583 5.920 50 5 JKBARN Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009262816 527048390 /nfs/dbraw/zinc/04/83/90/527048390.db2.gz QLBQGXCJZAIXHK-UHFFFAOYSA-N 0 0 481.361 5.017 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1ccc(Cl)cc1 ZINC000044086073 527067954 /nfs/dbraw/zinc/06/79/54/527067954.db2.gz YAXVMLMAODZNJN-UHFFFAOYSA-N 0 0 464.934 5.832 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(Cl)cc1)Nc1nccs1 ZINC000044087621 527068241 /nfs/dbraw/zinc/06/82/41/527068241.db2.gz RKCOCNMKDSCCAD-UHFFFAOYSA-N 0 0 471.951 5.288 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(C(F)(F)F)c1)Nc1ccccc1 ZINC000044087821 527068250 /nfs/dbraw/zinc/06/82/50/527068250.db2.gz LYSNCQFWBJYOLO-UHFFFAOYSA-N 0 0 498.486 6.197 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(Cl)c1)Nc1cccc(Cl)c1 ZINC000044087354 527068727 /nfs/dbraw/zinc/06/87/27/527068727.db2.gz KYPWXKWJUMQZRX-UHFFFAOYSA-N 0 0 499.379 6.485 50 5 JKBARN Cn1c(Sc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])nnc1-c1ccc(C(C)(C)C)cc1 ZINC000016323287 527089019 /nfs/dbraw/zinc/08/90/19/527089019.db2.gz GMMZGACWCQQHQF-UHFFFAOYSA-N 0 0 472.570 6.070 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2CCC2=CCCCC2)c(=O)n1Cc1ccc(Cl)cc1 ZINC000002257765 527095150 /nfs/dbraw/zinc/09/51/50/527095150.db2.gz RFMPIPDTQHNWND-UHFFFAOYSA-N 0 0 484.003 6.195 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c(=O)n1CC(C)C ZINC000002248133 527095430 /nfs/dbraw/zinc/09/54/30/527095430.db2.gz WTFVMWLJNGHUEI-UHFFFAOYSA-N 0 0 452.345 5.555 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cc(Cl)cc(Cl)c2)c(=O)n1C[C@@H]1CCCO1 ZINC000002250000 527095447 /nfs/dbraw/zinc/09/54/47/527095447.db2.gz WWYKCOUOJBIAMD-KRWDZBQOSA-N 0 0 480.355 5.078 50 5 JKBARN O=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002878094 527099446 /nfs/dbraw/zinc/09/94/46/527099446.db2.gz DNAJMSJIWLIGMJ-UHFFFAOYSA-N 0 0 459.845 6.569 50 5 JKBARN O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000012354325 527102022 /nfs/dbraw/zinc/10/20/22/527102022.db2.gz NGIGSNSDAJOJRC-VXLYETTFSA-N 0 0 485.861 5.653 50 5 JKBARN O=C1S/C(=C\c2cccc(OCc3ccccc3F)c2)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000033386534 527103039 /nfs/dbraw/zinc/10/30/39/527103039.db2.gz VRWBMEXBFVDHTL-XKZIYDEJSA-N 0 0 464.474 5.549 50 5 JKBARN O=C1S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000033380667 527103419 /nfs/dbraw/zinc/10/34/19/527103419.db2.gz GYRMNZPOWQKWLV-XKZIYDEJSA-N 0 0 464.474 5.549 50 5 JKBARN O=C(Nc1cc(Cl)cc(Cl)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Cl)c1 ZINC000027522037 527108741 /nfs/dbraw/zinc/10/87/41/527108741.db2.gz LBUUZZWBRQVMSP-ZBKNUEDVSA-N 0 0 490.730 5.965 50 5 JKBARN Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCCC3)c(-c3ccc(Cl)cc3Cl)nc21 ZINC000002434283 527109835 /nfs/dbraw/zinc/10/98/35/527109835.db2.gz RCQKLMKSUXBOQE-UHFFFAOYSA-N 0 0 468.384 6.118 50 5 JKBARN Cn1c2ccccc2c(=O)c(-c2ccc(Cl)c(Cl)c2)c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000008974274 527109883 /nfs/dbraw/zinc/10/98/83/527109883.db2.gz RUIDKYWXIWVKPO-UHFFFAOYSA-N 0 0 468.296 5.673 50 5 JKBARN O=C1c2cccc3c(Oc4ccccc4[N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(Cl)cc1Cl ZINC000095470978 527125616 /nfs/dbraw/zinc/12/56/16/527125616.db2.gz KPBZVHGRIYYVQB-UHFFFAOYSA-N 0 0 479.275 6.648 50 5 JKBARN O=C1c2cccc3c2c(cc([N+](=O)[O-])c3N2CCCCC2)C(=O)N1c1cccc2ccccc21 ZINC000016225754 527125699 /nfs/dbraw/zinc/12/56/99/527125699.db2.gz YEIHJLAYUDNDDJ-UHFFFAOYSA-N 0 0 451.482 5.692 50 5 JKBARN O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cc([N+](=O)[O-])ccc1Br ZINC000027500784 527139883 /nfs/dbraw/zinc/13/98/83/527139883.db2.gz XURLXROFFVVBSX-UHFFFAOYSA-N 0 0 472.682 6.071 50 5 JKBARN O=C(Nc1ccc(Cl)c(Cl)c1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl ZINC000027521558 527173834 /nfs/dbraw/zinc/17/38/34/527173834.db2.gz BJIADAGYJDHADF-RGVLZGJSSA-N 0 0 490.730 5.965 50 5 JKBARN O=C(Nc1ccc(Cl)cc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)C1CCCCC1 ZINC000027522276 527184182 /nfs/dbraw/zinc/18/41/82/527184182.db2.gz DRPHVSQONCBEKG-NDENLUEZSA-N 0 0 462.333 5.578 50 5 JKBARN O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000016320083 527228018 /nfs/dbraw/zinc/22/80/18/527228018.db2.gz LUAGZYFEFKRAMR-UHFFFAOYSA-N 0 0 453.882 5.129 50 5 JKBARN O=C(Nc1ccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1)c1cccs1 ZINC000016383884 527232724 /nfs/dbraw/zinc/23/27/24/527232724.db2.gz TWKDEQMINRVRBN-UHFFFAOYSA-N 0 0 450.520 5.151 50 5 JKBARN O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000016447720 527249813 /nfs/dbraw/zinc/24/98/13/527249813.db2.gz VFSHJUXTMLAWHJ-UHFFFAOYSA-N 0 0 453.882 5.129 50 5 JKBARN O=C(Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000008586724 527254778 /nfs/dbraw/zinc/25/47/78/527254778.db2.gz GSULGEVEOFUZEE-UHFFFAOYSA-N 0 0 487.537 5.243 50 5 JKBARN O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 ZINC000016478638 527283217 /nfs/dbraw/zinc/28/32/17/527283217.db2.gz OWRJUZYXNNURBD-UHFFFAOYSA-N 0 0 458.518 5.019 50 5 JKBARN O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002880883 527309900 /nfs/dbraw/zinc/30/99/00/527309900.db2.gz WOSZFELCVHAXLQ-UHFFFAOYSA-N 0 0 462.465 6.250 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 ZINC000012429174 527327884 /nfs/dbraw/zinc/32/78/84/527327884.db2.gz XSDWDOIYVFCZAM-UHFFFAOYSA-N 0 0 497.539 5.172 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000020366036 527328004 /nfs/dbraw/zinc/32/80/04/527328004.db2.gz FZDRPGIBMPULJF-UHFFFAOYSA-N 0 0 454.758 5.007 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(CSc2ccccc2Cl)cc1 ZINC000002150516 527329802 /nfs/dbraw/zinc/32/98/02/527329802.db2.gz DOQZJZGGCWKBJN-UHFFFAOYSA-N 0 0 455.910 7.711 50 5 JKBARN O=[N+]([O-])c1ccc(COc2ccc(-c3csc(Nc4ccc5ccccc5c4)n3)cc2)cc1 ZINC000002053334 527352459 /nfs/dbraw/zinc/35/24/59/527352459.db2.gz JXRNUTOJTKMJNW-UHFFFAOYSA-N 0 0 453.523 7.194 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nnc(Cc3cccc4ccccc43)n2-c2ccccc2)cc1 ZINC000016381619 527353773 /nfs/dbraw/zinc/35/37/73/527353773.db2.gz VLUXZKAAQQZOGM-UHFFFAOYSA-N 0 0 452.539 6.212 50 5 JKBARN O=[N+]([O-])c1ccc(Cl)c([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)c1 ZINC000025783232 527355691 /nfs/dbraw/zinc/35/56/91/527355691.db2.gz ITPXWRLJBZFUBN-RBBKRZOGSA-N 0 0 484.737 6.253 50 5 JKBARN O=[N+]([O-])c1ccc(NC(=S)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1 ZINC000016347126 527363287 /nfs/dbraw/zinc/36/32/87/527363287.db2.gz DFQPKELYRBDWRQ-UHFFFAOYSA-N 0 0 469.363 5.286 50 5 JKBARN O=[N+]([O-])c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)CCCC3)cc2)cc1 ZINC000004256730 527374304 /nfs/dbraw/zinc/37/43/04/527374304.db2.gz PZAQCMRBQYJAEA-UHFFFAOYSA-N 0 0 496.519 7.948 50 5 JKBARN O=[N+]([O-])c1ccc(OS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1 ZINC000008781703 527374470 /nfs/dbraw/zinc/37/44/70/527374470.db2.gz NJELYXYHXWNSKB-UHFFFAOYSA-N 0 0 474.800 5.222 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 ZINC000025783083 527379408 /nfs/dbraw/zinc/37/94/08/527379408.db2.gz ROXDGYMDQHHARK-RBBKRZOGSA-N 0 0 458.276 6.283 50 5 JKBARN O=[N+]([O-])c1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1cccc(Br)c1)O2 ZINC000016739431 527380486 /nfs/dbraw/zinc/38/04/86/527380486.db2.gz ADXKRRPIUFJAJY-UNMCSNQZSA-N 0 0 450.292 5.600 50 5 JKBARN O=[N+]([O-])c1cccc(-c2cnc(SCc3ccccc3)n2-c2ccc(OC(F)F)cc2)c1 ZINC000044088231 527381648 /nfs/dbraw/zinc/38/16/48/527381648.db2.gz QILBHLAIPGRMMH-UHFFFAOYSA-N 0 0 453.470 6.341 50 5 JKBARN O=[N+]([O-])c1cccc(C2=CSc3nc(-c4cccc(C(F)(F)F)c4)c(Br)n3N2)c1 ZINC000005298029 527384559 /nfs/dbraw/zinc/38/45/59/527384559.db2.gz FSIPCTIVBGUOCD-UHFFFAOYSA-N 0 0 483.269 5.887 50 5 JKBARN O=C(Nc1cccc2ccccc21)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000004181436 527384868 /nfs/dbraw/zinc/38/48/68/527384868.db2.gz LOVSTFPTBZNYLW-UHFFFAOYSA-N 0 0 456.414 5.161 50 5 JKBARN O=[N+]([O-])c1cccc(C2=Nn3c(CCN4c5ccccc5Sc5ccccc54)nnc3SC2)c1 ZINC000045068352 527385260 /nfs/dbraw/zinc/38/52/60/527385260.db2.gz IHLFYVMVAGEDLV-UHFFFAOYSA-N 0 0 486.582 5.390 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 ZINC000033687411 527394178 /nfs/dbraw/zinc/39/41/78/527394178.db2.gz DAOURFKLZJKTNB-AZGAKELHSA-N 0 0 490.346 7.297 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c1 ZINC000008836996 527394815 /nfs/dbraw/zinc/39/48/15/527394815.db2.gz NIDDOFJRFLLDEL-RBBKRZOGSA-N 0 0 474.731 6.797 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)c1 ZINC000019893442 527394915 /nfs/dbraw/zinc/39/49/15/527394915.db2.gz YAIJAKJSRAOCBS-IFMALSPDSA-N 0 0 450.292 5.600 50 5 JKBARN O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000016383858 527403351 /nfs/dbraw/zinc/40/33/51/527403351.db2.gz NDMWVFOSYBTAHU-UHFFFAOYSA-N 0 0 458.543 6.114 50 5 JKBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1 ZINC000016474268 527437268 /nfs/dbraw/zinc/43/72/68/527437268.db2.gz MVAAFAQPJNWYQB-UHFFFAOYSA-N 0 0 451.482 5.618 50 5 JKBARN O=C(NC1CC1)c1ccc(CSc2nnc(-c3ccccc3[N+](=O)[O-])n2Cc2ccccc2)cc1 ZINC000037397907 527493521 /nfs/dbraw/zinc/49/35/21/527493521.db2.gz IVYMJGYYXKDANT-UHFFFAOYSA-N 0 0 485.569 5.086 50 5 JKBARN O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1cc2c(ccc3ccccc32)oc1=O ZINC000017201139 527504081 /nfs/dbraw/zinc/50/40/81/527504081.db2.gz AXMVVYDAEZWZPI-UHFFFAOYSA-N 0 0 455.520 5.932 50 5 JKBARN O=C(/C=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(C(F)(F)F)cn1)Nc1ccc(Cl)cc1 ZINC000008626807 527602866 /nfs/dbraw/zinc/60/28/66/527602866.db2.gz ZSFLGLKPROSJOC-XLUWADSXSA-N 0 0 479.867 6.465 50 5 JKBARN CC(C)CNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(Cl)cc1 ZINC000096278012 535149419 /nfs/dbraw/zinc/14/94/19/535149419.db2.gz JAKRKXZSYNSAGV-DEOSSOPVSA-N 0 0 490.003 6.545 50 5 JKBARN CC(C)CNC(=O)C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccccc2)c1 ZINC000096278158 535150252 /nfs/dbraw/zinc/15/02/52/535150252.db2.gz YJCOJFGDFVJCGB-QHCPKHFHSA-N 0 0 457.530 6.163 50 5 JKBARN O=C(Nc1ccc(Oc2ccc(Cl)c3cccnc23)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000000652182 553733143 /nfs/dbraw/zinc/73/31/43/553733143.db2.gz PMZHIWHZZZSBNI-UHFFFAOYSA-N 0 0 454.269 6.494 50 5 JKBARN COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cc1[N+](=O)[O-] ZINC000000675454 553749298 /nfs/dbraw/zinc/74/92/98/553749298.db2.gz RHCJTRCJMSGHMZ-UHFFFAOYSA-N 0 0 458.257 5.971 50 5 JKBARN CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000000684318 553755479 /nfs/dbraw/zinc/75/54/79/553755479.db2.gz QFOZOBFNFWFFNB-HSZRJFAPSA-N 0 0 489.513 5.263 50 5 JKBARN Cc1ccc(OCc2ccc(C(=O)Nc3nc4ccccc4n3Cc3ccccc3)o2)c([N+](=O)[O-])c1 ZINC000000695926 553760117 /nfs/dbraw/zinc/76/01/17/553760117.db2.gz UPTLBJLFCFOPEF-UHFFFAOYSA-N 0 0 482.496 5.726 50 5 aggregator JKBARN CCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@@H]1C ZINC000000725267 553773713 /nfs/dbraw/zinc/77/37/13/553773713.db2.gz WNHAILDUNVAQMH-UQBPGWFLSA-N 0 0 457.530 5.908 50 5 JKBARN CCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@H]1C ZINC000000725266 553773717 /nfs/dbraw/zinc/77/37/17/553773717.db2.gz WNHAILDUNVAQMH-KBMIEXCESA-N 0 0 457.530 5.908 50 5 JKBARN CC(=O)Nc1ccc(Oc2cc(NC(=O)c3ccc(Br)cc3)cc([N+](=O)[O-])c2)cc1 ZINC000000728363 553774792 /nfs/dbraw/zinc/77/47/92/553774792.db2.gz BHDUHWOHHLHVHT-UHFFFAOYSA-N 0 0 470.279 5.360 50 5 JKBARN Cc1cc(-c2ccccc2)nc2cc(C(=O)Nc3cc(Oc4cccc(Cl)c4)cc([N+](=O)[O-])c3)nn21 ZINC000000829542 553790081 /nfs/dbraw/zinc/79/00/81/553790081.db2.gz LAGVLFOHAYFGIK-UHFFFAOYSA-N 0 0 499.914 6.311 50 5 JKBARN O=C(Nc1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000000832880 553790992 /nfs/dbraw/zinc/79/09/92/553790992.db2.gz CGRJCSSALLIDGN-UHFFFAOYSA-N 0 0 462.465 5.621 50 5 JKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N1C(=O)c2cccc3c(Br)ccc(c32)C1=O ZINC000000840953 553793421 /nfs/dbraw/zinc/79/34/21/553793421.db2.gz CONRXYZYPWQQDZ-UHFFFAOYSA-N 0 0 491.301 5.114 50 5 JKBARN O=C(Nc1ccc(Cl)cc1)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 ZINC000000845309 553795986 /nfs/dbraw/zinc/79/59/86/553795986.db2.gz LLVMVUOTSOTPSX-UHFFFAOYSA-N 0 0 461.787 5.229 50 5 JKBARN COc1cc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000000865650 553804357 /nfs/dbraw/zinc/80/43/57/553804357.db2.gz OMVSFQSHWFIUJW-HOTGVXAUSA-N 0 0 495.845 5.366 50 5 JKBARN O=C(CSc1nnc(Cc2ccccc2)n1C1CCCCC1)Nc1cccc([N+](=O)[O-])c1 ZINC000000882776 553819532 /nfs/dbraw/zinc/81/95/32/553819532.db2.gz FUIAVOKTLOZUQC-UHFFFAOYSA-N 0 0 451.552 5.013 50 5 JKBARN COc1cc(Br)cc2c1O[C@@H](c1ccc([N+](=O)[O-])cc1)N1N=C(c3ccco3)C[C@H]21 ZINC000000934708 553873218 /nfs/dbraw/zinc/87/32/18/553873218.db2.gz GQXFCZYDPCPUCS-UTKZUKDTSA-N 0 0 470.279 5.201 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)n2nc(-c3ccc(Cl)cc3)nc2N1 ZINC000000940776 553876359 /nfs/dbraw/zinc/87/63/59/553876359.db2.gz OSRKYYYRTBOFFR-QFIPXVFZSA-N 0 0 486.919 5.434 50 5 JKBARN CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)COc1cccc(Cl)c1 ZINC000000959155 553885442 /nfs/dbraw/zinc/88/54/42/553885442.db2.gz QMABXFJNRXUTBP-UHFFFAOYSA-N 0 0 460.895 5.171 50 5 JKBARN O=C(COC(=O)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccc(-c2ccccc2)cc1 ZINC000000991316 553895425 /nfs/dbraw/zinc/89/54/25/553895425.db2.gz KWAIDUMBKKIMOH-UHFFFAOYSA-N 0 0 480.476 5.554 50 5 JKBARN O=C(COC(=O)c1ccccc1C(=O)N(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000000991342 553895659 /nfs/dbraw/zinc/89/56/59/553895659.db2.gz YUOJBWYGMDJKKC-UHFFFAOYSA-N 0 0 480.476 5.613 50 5 JKBARN CCOc1cc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc(OCC)c1OCC ZINC000000995017 553896940 /nfs/dbraw/zinc/89/69/40/553896940.db2.gz WPDNDZFHKHNWSY-UHFFFAOYSA-N 0 0 457.508 5.167 50 5 JKBARN Cc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1[N+](=O)[O-] ZINC000001057893 553902094 /nfs/dbraw/zinc/90/20/94/553902094.db2.gz BJFDQPDUPOYSKY-UHFFFAOYSA-N 0 0 452.264 5.726 50 5 JKBARN CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc1[N+](=O)[O-] ZINC000001069371 553904005 /nfs/dbraw/zinc/90/40/05/553904005.db2.gz OYUWOZFNQLLWDR-AREMUKBSSA-N 0 0 497.555 5.888 50 5 JKBARN CCOC(=O)c1c2ccc3ccc4cccnc4c3n2c(C(=O)c2ccc(C)cc2)c1C(=O)OCC ZINC000001098891 553907341 /nfs/dbraw/zinc/90/73/41/553907341.db2.gz CEUOTRMFRAGKLQ-UHFFFAOYSA-N 0 0 480.520 5.534 50 5 JKBARN COc1ccc(C(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1Br ZINC000001140054 553915575 /nfs/dbraw/zinc/91/55/75/553915575.db2.gz MQWXZXYIRVZCKL-UHFFFAOYSA-N 0 0 486.274 5.198 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1[N+](=O)[O-] ZINC000001174424 553924764 /nfs/dbraw/zinc/92/47/64/553924764.db2.gz OTCCFBSBBIMRTO-UHFFFAOYSA-N 0 0 471.922 5.566 50 5 JKBARN O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000001180360 553928418 /nfs/dbraw/zinc/92/84/18/553928418.db2.gz PSWPEPYPWOVPEU-UHFFFAOYSA-N 0 0 497.330 5.292 50 5 JKBARN Cc1cccc(-c2nc3cc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)ccc3o2)c1C ZINC000001411786 553967109 /nfs/dbraw/zinc/96/71/09/553967109.db2.gz HOFOQOGWGNJTKR-UHFFFAOYSA-N 0 0 453.454 6.532 50 5 JKBARN CCc1ccc(Oc2coc3cc(OC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3c2=O)cc1 ZINC000001775198 553987458 /nfs/dbraw/zinc/98/74/58/553987458.db2.gz CZWKYKLBCDPHOW-UHFFFAOYSA-N 0 0 465.845 5.929 50 5 JKBARN CCc1ccc(Oc2coc3cc(OC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)ccc3c2=O)cc1 ZINC000001775200 553987477 /nfs/dbraw/zinc/98/74/77/553987477.db2.gz DZYZJEIMUUPANC-UHFFFAOYSA-N 0 0 465.845 5.929 50 5 JKBARN O=C(Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000001775211 553987485 /nfs/dbraw/zinc/98/74/85/553987485.db2.gz DFGJQTCQXLDUDD-UHFFFAOYSA-N 0 0 472.236 6.020 50 5 JKBARN O=C(COC(=O)c1cc2ccccc2cc1O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000001840059 553994396 /nfs/dbraw/zinc/99/43/96/553994396.db2.gz KPHHZGAHMSLHRB-UHFFFAOYSA-N 0 0 477.856 5.939 50 5 JKBARN Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1 ZINC000001848445 553995799 /nfs/dbraw/zinc/99/57/99/553995799.db2.gz CUJTYSCTTZJIDR-UHFFFAOYSA-N 0 0 496.903 5.494 50 5 JKBARN O=C(COC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1)c1ccc(Br)cc1 ZINC000001858818 553997332 /nfs/dbraw/zinc/99/73/32/553997332.db2.gz BRZBGHYXKDWTGS-UHFFFAOYSA-N 0 0 490.693 5.843 50 5 JKBARN Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c2ccccc2)cc1 ZINC000001861791 553998069 /nfs/dbraw/zinc/99/80/69/553998069.db2.gz VWNDYHISLBTHHE-OAQYLSRUSA-N 0 0 454.276 5.447 50 5 JKBARN CCCSc1nc2sc3c(c2c(SCc2ccc([N+](=O)[O-])cc2)n1)C[C@@](C)(CC)OC3 ZINC000001863398 553998203 /nfs/dbraw/zinc/99/82/03/553998203.db2.gz MYGKZDGJNFPSMD-JOCHJYFZSA-N 0 0 475.661 6.635 50 5 JKBARN Cc1c(C(=O)COc2ccc3c(c2)oc(C)c(-c2ccc([N+](=O)[O-])cc2)c3=O)c2ccccc2n1C ZINC000001897260 554001945 /nfs/dbraw/zinc/00/19/45/554001945.db2.gz GFFREJJCRLATDH-UHFFFAOYSA-N 0 0 482.492 5.738 50 5 JKBARN CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002052733 554011905 /nfs/dbraw/zinc/01/19/05/554011905.db2.gz VHAYAMDLHFYOHL-UHFFFAOYSA-N 0 0 458.586 6.408 50 5 JKBARN CCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@@H]1C ZINC000002053021 554011942 /nfs/dbraw/zinc/01/19/42/554011942.db2.gz FVNUNIDBZQIAGI-RXFWQSSRSA-N 0 0 471.557 6.298 50 5 JKBARN Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1[N+](=O)[O-] ZINC000002055602 554013532 /nfs/dbraw/zinc/01/35/32/554013532.db2.gz GFRQMDMIDZHXBA-UHFFFAOYSA-N 0 0 452.810 5.525 50 5 JKBARN CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002060589 554016803 /nfs/dbraw/zinc/01/68/03/554016803.db2.gz QKLUOGPAMISJFN-UHFFFAOYSA-N 0 0 475.320 5.515 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)cc1[N+](=O)[O-] ZINC000002064399 554019432 /nfs/dbraw/zinc/01/94/32/554019432.db2.gz NKEJWLFNDBVVNL-UHFFFAOYSA-N 0 0 476.514 5.155 50 5 JKBARN CCOc1cccc2c1N(C(=O)c1cccc([N+](=O)[O-])c1)C(C)(C)c1ssc(=S)c1-2 ZINC000002068784 554021309 /nfs/dbraw/zinc/02/13/09/554021309.db2.gz BKMDRRRDWOYQRD-UHFFFAOYSA-N 0 0 458.586 6.408 50 5 JKBARN COC(=O)c1ccc(Sc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)c([N+](=O)[O-])c1 ZINC000002088062 554033172 /nfs/dbraw/zinc/03/31/72/554033172.db2.gz JUPGNMSMCYJPIH-UHFFFAOYSA-N 0 0 493.566 5.172 50 5 JKBARN CCCOC(=O)c1c(-c2ccc([C@H](C)CC)cc2)csc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000002090537 554034558 /nfs/dbraw/zinc/03/45/58/554034558.db2.gz GRKUFHTZUNPAKB-MOVXZBDNSA-N 0 0 492.597 7.056 50 5 JKBARN CCCCSc1nnc2c(n1)O[C@H](c1cc([N+](=O)[O-])ccc1OCC)N(C(C)=O)c1ccccc1-2 ZINC000002094466 554038404 /nfs/dbraw/zinc/03/84/04/554038404.db2.gz CAMDPZDNHDQHKN-HSZRJFAPSA-N 0 0 495.561 5.182 50 5 JKBARN Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccc([N+](=O)[O-])cc2)Nc2ccccc2-3)cc1 ZINC000002094448 554038430 /nfs/dbraw/zinc/03/84/30/554038430.db2.gz OTRCWNNMICAJSG-JOCHJYFZSA-N 0 0 457.515 5.551 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc(C)c1-c1ccc(Cl)cc1 ZINC000002102080 554042941 /nfs/dbraw/zinc/04/29/41/554042941.db2.gz POEYDQCSJZKWMB-UHFFFAOYSA-N 0 0 489.893 5.622 50 5 JKBARN CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000002110717 554049632 /nfs/dbraw/zinc/04/96/32/554049632.db2.gz JZGAOVHFAJWDRV-UHFFFAOYSA-N 0 0 466.559 6.358 50 5 JKBARN O=C(CSCc1ccc(Cl)c(Cl)c1)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002141997 554064436 /nfs/dbraw/zinc/06/44/36/554064436.db2.gz ZBNYRVGGVBKZLK-UHFFFAOYSA-N 0 0 462.354 6.597 50 5 JKBARN O=[N+]([O-])c1cc(CS(=O)(=O)c2ccc(Cl)cc2)ccc1Oc1ccc(Cl)cc1Cl ZINC000002148140 554067529 /nfs/dbraw/zinc/06/75/29/554067529.db2.gz NRMKTENBMHKLDD-UHFFFAOYSA-N 0 0 472.733 6.321 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)Oc1c(Br)cc(F)cc1Br ZINC000002156204 554072644 /nfs/dbraw/zinc/07/26/44/554072644.db2.gz HVLJKWHDNJQKNY-UHFFFAOYSA-N 0 0 468.460 5.523 50 5 JKBARN O=C(Oc1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2ccccc2s1 ZINC000002162523 554074642 /nfs/dbraw/zinc/07/46/42/554074642.db2.gz OCZVAOVKAPTKQE-UHFFFAOYSA-N 0 0 459.401 6.840 50 5 JKBARN Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c4)c3)nc2c1 ZINC000002187708 554083917 /nfs/dbraw/zinc/08/39/17/554083917.db2.gz FXHRIFMTCUGIOQ-UHFFFAOYSA-N 0 0 466.837 5.834 50 5 JKBARN O=C(COC(=O)c1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1)c1ccc(Cl)cc1 ZINC000002196128 554089251 /nfs/dbraw/zinc/08/92/51/554089251.db2.gz FDWJRLDIWLBDBZ-UHFFFAOYSA-N 0 0 495.918 5.197 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c(=O)n1CCc1ccccc1 ZINC000002198307 554090173 /nfs/dbraw/zinc/09/01/73/554090173.db2.gz WQTQDQIZBGOCCW-UHFFFAOYSA-N 0 0 479.971 5.547 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c(=O)n1C1CCCCC1 ZINC000002198678 554090382 /nfs/dbraw/zinc/09/03/82/554090382.db2.gz ZWZLIHZHNBUPQW-UHFFFAOYSA-N 0 0 457.965 5.810 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c([N+](=O)[O-])c2)c1=O ZINC000002211114 554095084 /nfs/dbraw/zinc/09/50/84/554095084.db2.gz XZDKBEZJKNBDGG-UHFFFAOYSA-N 0 0 490.951 5.734 50 5 JKBARN CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000002212956 554096311 /nfs/dbraw/zinc/09/63/11/554096311.db2.gz YHWJLUODTSRMQG-QHCPKHFHSA-N 0 0 497.532 6.184 50 5 JKBARN Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)no1 ZINC000002215301 554097539 /nfs/dbraw/zinc/09/75/39/554097539.db2.gz AMEQNFVBSQJXDT-XMMPIXPASA-N 0 0 450.494 6.116 50 5 JKBARN Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc([N+](=O)[O-])c1)N(c1nc2c(cc(C)cc2C)s1)C3=O ZINC000002216400 554098237 /nfs/dbraw/zinc/09/82/37/554098237.db2.gz QIPFVUWSXITDAW-HSZRJFAPSA-N 0 0 497.532 5.986 50 5 JKBARN Cc1ccc(-n2cc(OC(=O)CC(C)C)c3c4nc5ccccc5n4c(CC(C)C)nc32)cc1C ZINC000002235757 554107526 /nfs/dbraw/zinc/10/75/26/554107526.db2.gz DVTVHETVDIUMIB-UHFFFAOYSA-N 0 0 468.601 6.593 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n1C1CCCCC1 ZINC000002238292 554108433 /nfs/dbraw/zinc/10/84/33/554108433.db2.gz IAVCCTCOODQMRL-UHFFFAOYSA-N 0 0 488.935 5.659 50 5 JKBARN Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000002241337 554109992 /nfs/dbraw/zinc/10/99/92/554109992.db2.gz YGGZQMWPTTUPSZ-OAQYLSRUSA-N 0 0 477.303 6.299 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(CCC3=CCCCC3)c2ncn1Cc1ccccc1Cl ZINC000002245736 554111045 /nfs/dbraw/zinc/11/10/45/554111045.db2.gz GMLCOBNUJUKZME-UHFFFAOYSA-N 0 0 469.976 5.887 50 5 JKBARN Cc1cccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2Cl)c3=O)c1 ZINC000002245735 554111071 /nfs/dbraw/zinc/11/10/71/554111071.db2.gz UAFDPKXIBVAUTK-UHFFFAOYSA-N 0 0 451.917 5.294 50 5 JKBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(C)cc2)c3=O)cc1 ZINC000002247543 554112450 /nfs/dbraw/zinc/11/24/50/554112450.db2.gz DIPCKVGEUZBNQF-UHFFFAOYSA-N 0 0 475.552 5.016 50 5 JKBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(C)cc2)c3=O)cc1 ZINC000002247985 554112772 /nfs/dbraw/zinc/11/27/72/554112772.db2.gz NEALWVOTGAYZJN-UHFFFAOYSA-N 0 0 489.579 5.211 50 5 JKBARN COc1ccccc1Cn1c2nc3ccccc3nc2c2c1nc(C)n(Cc1ccc(Cl)cc1)c2=O ZINC000002248998 554113235 /nfs/dbraw/zinc/11/32/35/554113235.db2.gz OSVSRFFVOQLXKY-UHFFFAOYSA-N 0 0 495.970 5.361 50 5 JKBARN Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2Cl)c3=O)c1 ZINC000002248974 554113255 /nfs/dbraw/zinc/11/32/55/554113255.db2.gz QTMAGOZNDUESHY-UHFFFAOYSA-N 0 0 479.971 5.911 50 5 JKBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3-c3cc(Cl)cc(Cl)c3)c2=O)cc1 ZINC000002249806 554114118 /nfs/dbraw/zinc/11/41/18/554114118.db2.gz RVSGKYTXGPIAPE-UHFFFAOYSA-N 0 0 486.362 5.947 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c(=O)n1Cc1ccccc1Cl ZINC000002250069 554114500 /nfs/dbraw/zinc/11/45/00/554114500.db2.gz YSADMOZOLOWXBD-UHFFFAOYSA-N 0 0 486.362 5.947 50 5 JKBARN Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2Cl)c3=O)c1 ZINC000002251105 554114966 /nfs/dbraw/zinc/11/49/66/554114966.db2.gz IYHJYHSBTLRIDQ-UHFFFAOYSA-N 0 0 465.944 5.602 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n1C1CCCC1 ZINC000002251163 554115222 /nfs/dbraw/zinc/11/52/22/554115222.db2.gz LYGLLMPCSDCBQD-UHFFFAOYSA-N 0 0 474.908 5.269 50 5 JKBARN COc1ccccc1Cn1c2ncn(Cc3ccc(Cl)cc3)c(=O)c2c2nc3ccccc3nc21 ZINC000002251883 554115800 /nfs/dbraw/zinc/11/58/00/554115800.db2.gz ZDSQEEPLMHVACI-UHFFFAOYSA-N 0 0 481.943 5.053 50 5 JKBARN CCOc1ccc(Oc2c(C)oc3cc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])ccc3c2=O)cc1 ZINC000002255658 554118606 /nfs/dbraw/zinc/11/86/06/554118606.db2.gz BRAAIXXZGJVBBE-UHFFFAOYSA-N 0 0 478.413 5.901 50 5 JKBARN CCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(Cl)cc2)c3=O)cc1 ZINC000002258048 554120122 /nfs/dbraw/zinc/12/01/22/554120122.db2.gz QJHGLTMGHRYWAQ-UHFFFAOYSA-N 0 0 479.971 5.856 50 5 JKBARN Cc1cccc2c1N(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)c1ssc(=S)c1-2 ZINC000002272262 554127540 /nfs/dbraw/zinc/12/75/40/554127540.db2.gz LNEGSRVQAKTEQP-FMIVXFBMSA-N 0 0 454.598 6.718 50 5 JKBARN CCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@@H]1C ZINC000002273649 554127941 /nfs/dbraw/zinc/12/79/41/554127941.db2.gz QJAONJBSDZDDAC-KDYSTLNUSA-N 0 0 485.584 6.688 50 5 JKBARN O=C(O[C@@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1Cl)c1ccccc1Cl ZINC000002275357 554128562 /nfs/dbraw/zinc/12/85/62/554128562.db2.gz VYQFAMTUTNWIAF-FQEVSTJZSA-N 0 0 491.377 7.159 50 5 JKBARN O=C(N[C@@H](Nc1cccc2ccccc21)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002279495 554130261 /nfs/dbraw/zinc/13/02/61/554130261.db2.gz WUOFAVSGUQQULF-GOSISDBHSA-N 0 0 483.695 5.194 50 5 JKBARN CCCOc1cc2nc3c4cc(Br)ccc4n(CCC)c3nc2cc1OCCC ZINC000002286486 554133136 /nfs/dbraw/zinc/13/31/36/554133136.db2.gz YMGMWXDJROTUIJ-UHFFFAOYSA-N 0 0 456.384 6.488 50 5 JKBARN Cc1c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(C)c2oc(=O)c1Cc1ccccc1 ZINC000002291475 554135686 /nfs/dbraw/zinc/13/56/86/554135686.db2.gz AZFOAQDJTAJZJU-UHFFFAOYSA-N 0 0 469.415 6.720 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c1=O ZINC000002301358 554139697 /nfs/dbraw/zinc/13/96/97/554139697.db2.gz MTBFGCFACNCTJO-UHFFFAOYSA-N 0 0 455.562 5.240 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000002302114 554140046 /nfs/dbraw/zinc/14/00/46/554140046.db2.gz KQTYQSANRZTBKI-UHFFFAOYSA-N 0 0 480.399 6.479 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c(=O)n1CCOC ZINC000002302016 554140047 /nfs/dbraw/zinc/14/00/47/554140047.db2.gz UCNLBNQYTFAOSD-UHFFFAOYSA-N 0 0 491.551 5.285 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c(=O)n1Cc1ccccc1 ZINC000002304241 554141164 /nfs/dbraw/zinc/14/11/64/554141164.db2.gz TYKMPPRSAWRBBI-UHFFFAOYSA-N 0 0 451.917 5.294 50 5 JKBARN CCCCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c1=O ZINC000002307570 554142592 /nfs/dbraw/zinc/14/25/92/554142592.db2.gz XGIJWWMGTJACEA-UHFFFAOYSA-N 0 0 459.981 6.080 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2CCc2ccccc2)c(=O)n1CCc1ccccc1 ZINC000002313723 554144445 /nfs/dbraw/zinc/14/44/45/554144445.db2.gz JDLCZMDZLOSQMO-UHFFFAOYSA-N 0 0 473.580 5.342 50 5 JKBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@H](C)c2ccccc2)c3=O)cc1 ZINC000002314361 554144786 /nfs/dbraw/zinc/14/47/86/554144786.db2.gz WEKCDCYLYGCPTH-HXUWFJFHSA-N 0 0 487.607 6.544 50 5 JKBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2ncn([C@@H](C)c2ccccc2)c3=O)cc1 ZINC000002314696 554145008 /nfs/dbraw/zinc/14/50/08/554145008.db2.gz VPWXOOVXQXPJQF-FQEVSTJZSA-N 0 0 473.580 6.236 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cccc(OC)c2)c(=O)n1[C@H](C)c1ccccc1 ZINC000002314455 554145038 /nfs/dbraw/zinc/14/50/38/554145038.db2.gz QZCGAFDJFDOTSA-GOSISDBHSA-N 0 0 475.552 5.464 50 5 JKBARN Cc1c(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)cccc1-c1nc2cc(Cl)ccc2o1 ZINC000002319873 554146955 /nfs/dbraw/zinc/14/69/55/554146955.db2.gz NZCMSQUXAUDGDE-UHFFFAOYSA-N 0 0 473.872 6.877 50 5 JKBARN O=C(NCc1ccccc1)c1c2nc3ccccc3nc2n2c1nc(O)c1c3c(sc12)CCCC3 ZINC000002325150 554149133 /nfs/dbraw/zinc/14/91/33/554149133.db2.gz DPEUNDGHMUIMFR-UHFFFAOYSA-N 0 0 479.565 5.160 50 5 JKBARN CCCCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(CC)cc2)c1=O ZINC000002334959 554153391 /nfs/dbraw/zinc/15/33/91/554153391.db2.gz BNRMTXIDGMRFPP-UHFFFAOYSA-N 0 0 453.590 5.989 50 5 JKBARN O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000002337627 554154854 /nfs/dbraw/zinc/15/48/54/554154854.db2.gz DEZSTALNNBGOHV-UHFFFAOYSA-N 0 0 485.352 6.124 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1 ZINC000002341516 554156311 /nfs/dbraw/zinc/15/63/11/554156311.db2.gz MRWBGLHXFRVITH-UHFFFAOYSA-N 0 0 457.342 6.442 50 5 JKBARN Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2c1 ZINC000002343185 554156920 /nfs/dbraw/zinc/15/69/20/554156920.db2.gz GKJPJDHERZGGQE-UHFFFAOYSA-N 0 0 474.900 6.120 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3cc(Cl)cc(Cl)c3)c2ncn1-c1ccccc1 ZINC000002344092 554157596 /nfs/dbraw/zinc/15/75/96/554157596.db2.gz QOQHKYGABPPSPS-UHFFFAOYSA-N 0 0 458.308 5.580 50 5 JKBARN Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCC3)c(-c3ccc(Cl)cc3Cl)nc21 ZINC000002345119 554158331 /nfs/dbraw/zinc/15/83/31/554158331.db2.gz GAWOVCXCWRYGKE-UHFFFAOYSA-N 0 0 454.357 5.727 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(C)c(C)c2)c(=O)n1CCc1ccccc1 ZINC000002365272 554167415 /nfs/dbraw/zinc/16/74/15/554167415.db2.gz SZFKJYQTAZXCGD-UHFFFAOYSA-N 0 0 473.580 5.706 50 5 JKBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000002375733 554173391 /nfs/dbraw/zinc/17/33/91/554173391.db2.gz APARBBIGNAVRFC-UHFFFAOYSA-N 0 0 466.372 6.171 50 5 JKBARN CCOc1ccc(-n2c3ncn(-c4cc(C)cc(C)c4)c(=O)c3c3nc4ccccc4nc32)cc1 ZINC000002378145 554174814 /nfs/dbraw/zinc/17/48/14/554174814.db2.gz OVEBCNPZUOEYJO-UHFFFAOYSA-N 0 0 461.525 5.288 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(C(=O)OCC)c2)c1=O ZINC000002393271 554180382 /nfs/dbraw/zinc/18/03/82/554180382.db2.gz WBTWROSMWBVHNQ-UHFFFAOYSA-N 0 0 483.572 5.349 50 5 JKBARN CC(C)CCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002400487 554185415 /nfs/dbraw/zinc/18/54/15/554185415.db2.gz ZMBJQMJWGZEKLO-UHFFFAOYSA-N 0 0 462.351 5.092 50 5 JKBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc([N+](=O)[O-])cc1)N(c1nnc(CC(C)C)s1)C3=O ZINC000002406738 554189030 /nfs/dbraw/zinc/18/90/30/554189030.db2.gz ZKKHYCUDIKDZHV-OAQYLSRUSA-N 0 0 490.541 5.118 50 5 JKBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC(F)(F)F)cc2)c1=O ZINC000002407321 554189461 /nfs/dbraw/zinc/18/94/61/554189461.db2.gz FXCRXXIGJPXMDF-UHFFFAOYSA-N 0 0 481.478 5.763 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c(=O)n1CCC(C)C ZINC000002410161 554191363 /nfs/dbraw/zinc/19/13/63/554191363.db2.gz AUEXAPRPESCJJD-UHFFFAOYSA-N 0 0 476.378 5.401 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Oc4ccccc4)cc3)c2ncn1C1CCCCC1 ZINC000002420055 554197912 /nfs/dbraw/zinc/19/79/12/554197912.db2.gz QAOBAAAKICNHPG-UHFFFAOYSA-N 0 0 487.563 6.581 50 5 JKBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000002423520 554199538 /nfs/dbraw/zinc/19/95/38/554199538.db2.gz PDVIHPDXUYXXOW-UHFFFAOYSA-N 0 0 468.344 5.017 50 5 JKBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OCCC)cc2)c1=O ZINC000002441886 554210093 /nfs/dbraw/zinc/21/00/93/554210093.db2.gz UTYKFOMFJLMECB-UHFFFAOYSA-N 0 0 483.572 5.431 50 5 JKBARN Cc1ccc(-c2csc(-c3cc4cc(Br)cc([N+](=O)[O-])c4oc3=O)n2)c(C)c1 ZINC000002496605 554228170 /nfs/dbraw/zinc/22/81/70/554228170.db2.gz YUQZMCZQULMFIN-UHFFFAOYSA-N 0 0 457.305 5.871 50 5 JKBARN C[C@@H]1CCCC[C@H]1n1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1cccnc1 ZINC000002618154 554242578 /nfs/dbraw/zinc/24/25/78/554242578.db2.gz OFJUSEIUPROROF-FOIQADDNSA-N 0 0 467.551 5.158 50 5 JKBARN C[C@H](Sc1nnc2sc3ccccc3n12)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000002621911 554246330 /nfs/dbraw/zinc/24/63/30/554246330.db2.gz KBJCQVSKWIBGHI-NSHDSACASA-N 0 0 482.572 5.095 50 5 JKBARN C[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002623332 554247337 /nfs/dbraw/zinc/24/73/37/554247337.db2.gz SGDVPBRMZSQENQ-CYBMUJFWSA-N 0 0 485.978 5.677 50 5 JKBARN O=C(CCN1c2ccccc2Sc2ccccc21)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000002658921 554273143 /nfs/dbraw/zinc/27/31/43/554273143.db2.gz OYQGUBIZAFETMZ-UHFFFAOYSA-N 0 0 464.499 5.198 50 5 JKBARN Cc1sc2nc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)n(Cc3ccccc3)c(=O)c2c1C ZINC000002661254 554274824 /nfs/dbraw/zinc/27/48/24/554274824.db2.gz AKCAZYHFCSERHS-UHFFFAOYSA-N 0 0 495.582 5.190 50 5 JKBARN Cc1ccc(CN2C(=S)N[C@@H](c3cccc([N+](=O)[O-])c3)C(C(=O)OCc3ccccc3)=C2C)cc1 ZINC000002661975 554275271 /nfs/dbraw/zinc/27/52/71/554275271.db2.gz QXDPMKVRFQAAAI-VWLOTQADSA-N 0 0 487.581 5.352 50 5 JKBARN O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)c1cccc([N+](=O)[O-])c1 ZINC000002666302 554278611 /nfs/dbraw/zinc/27/86/11/554278611.db2.gz NGCKTOFIGQYYFF-UHFFFAOYSA-N 0 0 489.789 6.260 50 5 JKBARN O=C(N[C@H](Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000002682653 554282128 /nfs/dbraw/zinc/28/21/28/554282128.db2.gz SZCXXCSZMVMNFS-AWEZNQCLSA-N 0 0 457.528 5.440 50 5 JKBARN Cc1nn(C(=O)CCCOc2ccc(Cl)cc2Cl)c(C)c1Sc1ccccc1[N+](=O)[O-] ZINC000002690576 554286018 /nfs/dbraw/zinc/28/60/18/554286018.db2.gz FNVAMAKVVDESRD-UHFFFAOYSA-N 0 0 480.373 6.366 50 5 JKBARN O=[N+]([O-])C[C@@H](c1c2ccccc2[nH]c1-c1ccc(Cl)cc1)c1cc2c(c(Cl)c1)OCO2 ZINC000002708499 554296625 /nfs/dbraw/zinc/29/66/25/554296625.db2.gz ULUJTGBEYPBPTM-QGZVFWFLSA-N 0 0 455.297 6.279 50 5 JKBARN O=[N+]([O-])C[C@H](c1c2ccccc2[nH]c1-c1ccc(Cl)cc1)c1cc2c(c(Cl)c1)OCO2 ZINC000002708497 554296690 /nfs/dbraw/zinc/29/66/90/554296690.db2.gz ULUJTGBEYPBPTM-KRWDZBQOSA-N 0 0 455.297 6.279 50 5 JKBARN Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)o2)c1Sc1ccccc1[N+](=O)[O-] ZINC000002718580 554303956 /nfs/dbraw/zinc/30/39/56/554303956.db2.gz AGGQHFUXADBGKC-UHFFFAOYSA-N 0 0 480.340 5.581 50 5 JKBARN CCOc1ccccc1C(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1C(C)(C)C ZINC000002718575 554303978 /nfs/dbraw/zinc/30/39/78/554303978.db2.gz SRBUHJIGRUXCHP-UHFFFAOYSA-N 0 0 455.536 5.624 50 5 JKBARN CCOc1ccc(C(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2C(C)(C)C)cc1 ZINC000002718602 554304027 /nfs/dbraw/zinc/30/40/27/554304027.db2.gz RPTQCUZPUDVTLL-UHFFFAOYSA-N 0 0 455.536 5.624 50 5 JKBARN COc1ccc(C(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2-c2ccccc2)c(OC)c1 ZINC000002718513 554304044 /nfs/dbraw/zinc/30/40/44/554304044.db2.gz ZPYNKKBSILSQLD-UHFFFAOYSA-N 0 0 491.525 5.477 50 5 JKBARN CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Oc3ccccc3[N+](=O)[O-])c2c1C ZINC000002726491 554312626 /nfs/dbraw/zinc/31/26/26/554312626.db2.gz XVILKJZXQJYPPX-UHFFFAOYSA-N 0 0 481.555 6.169 50 5 JKBARN Cc1c(-c2ccc(Cl)c(Cl)c2)nn(Cn2cc([N+](=O)[O-])cn2)c1-c1ccc(Cl)c(Cl)c1 ZINC000002733391 554317662 /nfs/dbraw/zinc/31/76/62/554317662.db2.gz JQAOPBJBFKJLTH-UHFFFAOYSA-N 0 0 497.169 6.750 50 5 JKBARN Cc1ccc(N2C(=O)c3n[nH]c(-c4ccc(Br)cc4)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000002746460 554324357 /nfs/dbraw/zinc/32/43/57/554324357.db2.gz KMPYDSCNIMFPIX-HSZRJFAPSA-N 0 0 489.329 5.806 50 5 JKBARN O=C1c2ccccc2N[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)N1c1ccc(Br)cc1 ZINC000002747620 554324945 /nfs/dbraw/zinc/32/49/45/554324945.db2.gz MOUVRLVCBMSELA-QHCPKHFHSA-N 0 0 490.313 6.388 50 5 JKBARN CCc1ccc(-c2csc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2C(=O)OC(C)C)cc1 ZINC000002760101 554331186 /nfs/dbraw/zinc/33/11/86/554331186.db2.gz ZFKMLPZCHKSGQL-UHFFFAOYSA-N 0 0 483.502 5.611 50 5 JKBARN Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(COc5ccc(C)cc5[N+](=O)[O-])o4)cc3)sc2c1 ZINC000002767082 554334121 /nfs/dbraw/zinc/33/41/21/554334121.db2.gz PZOQXBPCRHQPTB-UHFFFAOYSA-N 0 0 499.548 6.913 50 5 JKBARN O=C(COC(=O)c1ccccc1C(=O)c1ccc(-c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000002773089 554338094 /nfs/dbraw/zinc/33/80/94/554338094.db2.gz XMNNBCMYZSLUCX-UHFFFAOYSA-N 0 0 465.461 5.533 50 5 JKBARN CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6cc([N+](=O)[O-])cn6)o5)nc4c23)C1 ZINC000002798545 554351587 /nfs/dbraw/zinc/35/15/87/554351587.db2.gz LCJIVMKNOCBFDA-CQSZACIVSA-N 0 0 491.577 5.293 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1 ZINC000002825458 554365953 /nfs/dbraw/zinc/36/59/53/554365953.db2.gz MZNFNCRTVXCONM-OAQYLSRUSA-N 0 0 477.933 5.896 50 5 JKBARN CCCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C1=O ZINC000002828283 554367074 /nfs/dbraw/zinc/36/70/74/554367074.db2.gz ZTHYOGAUPCXTCD-WQRHYEAKSA-N 0 0 477.336 5.383 50 5 JKBARN CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3)nc2c1 ZINC000002829134 554367403 /nfs/dbraw/zinc/36/74/03/554367403.db2.gz YRFAMQSCTBRFOH-HNNXBMFYSA-N 0 0 474.542 6.043 50 5 JKBARN CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1 ZINC000002836217 554369781 /nfs/dbraw/zinc/36/97/81/554369781.db2.gz NYRXQJJSYOFDEO-UHFFFAOYSA-N 0 0 488.573 5.107 50 5 JKBARN O=C(Nc1ccc(Br)cc1)c1ccccc1Sc1ccc([N+](=O)[O-])cc1Cl ZINC000002839670 554371799 /nfs/dbraw/zinc/37/17/99/554371799.db2.gz NLHQICTYRLJJQZ-UHFFFAOYSA-N 0 0 463.740 6.414 50 5 JKBARN O=C(Nc1ccc(Br)cc1Br)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000002843623 554374539 /nfs/dbraw/zinc/37/45/39/554374539.db2.gz ZCAWRFRCIGVKRF-UHFFFAOYSA-N 0 0 490.560 6.240 50 5 JKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 ZINC000002844081 554374934 /nfs/dbraw/zinc/37/49/34/554374934.db2.gz HXJTTYVHIBLABP-DHZHZOJOSA-N 0 0 478.917 5.583 50 5 JKBARN CCOc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000002849910 554377905 /nfs/dbraw/zinc/37/79/05/554377905.db2.gz GFXOREHQWIJQMV-BKUYFWCQSA-N 0 0 462.433 5.056 50 5 JKBARN COc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)ccc1OCc1ccccc1 ZINC000002849936 554377922 /nfs/dbraw/zinc/37/79/22/554377922.db2.gz COYVEIVPSHCGSM-JAIQZWGSSA-N 0 0 464.861 5.180 50 5 JKBARN CCc1cc(C(=O)OC)c(NC(=S)Nc2cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c2)s1 ZINC000002857524 554383974 /nfs/dbraw/zinc/38/39/74/554383974.db2.gz HTZBMWVWHFDATO-UHFFFAOYSA-N 0 0 495.476 5.093 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)sc(C)c1-c1ccccc1 ZINC000002865597 554391203 /nfs/dbraw/zinc/39/12/03/554391203.db2.gz GYXPMHMLCNOOBO-UHFFFAOYSA-N 0 0 478.482 5.167 50 5 JKBARN O=C(Nc1ccccc1Sc1ncnc2sc3c(c21)CCCC3)c1ccc([N+](=O)[O-])cc1 ZINC000002867338 554392813 /nfs/dbraw/zinc/39/28/13/554392813.db2.gz MKBJVLAHSIQGDT-UHFFFAOYSA-N 0 0 462.556 5.882 50 5 JKBARN CCOP(=O)(OCC)[C@@H](Nc1cccc([N+](=O)[O-])c1)c1cc(Cl)cc(Cl)c1OC ZINC000002870026 554395090 /nfs/dbraw/zinc/39/50/90/554395090.db2.gz PABSPHBYZYBDFE-GOSISDBHSA-N 0 0 463.254 6.287 50 5 JKBARN O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cccc2c(Br)cccc12 ZINC000002881175 554403199 /nfs/dbraw/zinc/40/31/99/554403199.db2.gz HBWSDBNJNGMNCZ-UHFFFAOYSA-N 0 0 454.305 5.886 50 5 JKBARN O=C(Nc1cc([N+](=O)[O-])cc2oc(-c3ccccc3)cc21)c1cc2nc(C3CC3)cc(C(F)F)n2n1 ZINC000002887343 554407039 /nfs/dbraw/zinc/40/70/39/554407039.db2.gz CEHBCTVYUZWISU-UHFFFAOYSA-N 0 0 489.438 6.118 50 5 JKBARN Cc1cc(C(=O)Oc2c(Br)cc(Br)cc2Br)ccc1[N+](=O)[O-] ZINC000002897597 554409947 /nfs/dbraw/zinc/40/99/47/554409947.db2.gz SJRMVAAYZRNJGN-UHFFFAOYSA-N 0 0 493.933 5.410 50 5 JKBARN Cc1c(C(=O)Oc2c(Br)cc(Br)cc2Br)cccc1[N+](=O)[O-] ZINC000002897599 554409966 /nfs/dbraw/zinc/40/99/66/554409966.db2.gz RQAIMPQSZLIJOC-UHFFFAOYSA-N 0 0 493.933 5.410 50 5 JKBARN O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1csc(Nc2cc(C(F)(F)F)ccc2Cl)n1 ZINC000002956212 554413000 /nfs/dbraw/zinc/41/30/00/554413000.db2.gz VGHXGYYKKQGIMC-UHFFFAOYSA-N 0 0 467.812 6.241 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(C)ccc4o3)c2)cc1[N+](=O)[O-] ZINC000002978367 554416069 /nfs/dbraw/zinc/41/60/69/554416069.db2.gz KFMQRNHJARNQMX-UHFFFAOYSA-N 0 0 496.932 5.500 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)cc1[N+](=O)[O-] ZINC000002978682 554416352 /nfs/dbraw/zinc/41/63/52/554416352.db2.gz PFLMTUCAIHAWEU-UHFFFAOYSA-N 0 0 496.932 5.500 50 5 JKBARN O=C(Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000002983133 554418339 /nfs/dbraw/zinc/41/83/39/554418339.db2.gz XTTKOXIPOWDBKT-UHFFFAOYSA-N 0 0 462.676 6.616 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1[N+](=O)[O-] ZINC000002983988 554418860 /nfs/dbraw/zinc/41/88/60/554418860.db2.gz VYPOVBGLXYGGPB-UHFFFAOYSA-N 0 0 492.582 5.705 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1[N+](=O)[O-] ZINC000002985160 554419396 /nfs/dbraw/zinc/41/93/96/554419396.db2.gz TZPIMGUBTODYMM-UHFFFAOYSA-N 0 0 496.932 5.582 50 5 JKBARN CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000002997506 554422070 /nfs/dbraw/zinc/42/20/70/554422070.db2.gz KVESJNBHEFJTDH-JOCHJYFZSA-N 0 0 459.498 5.255 50 5 JKBARN CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000002997505 554422105 /nfs/dbraw/zinc/42/21/05/554422105.db2.gz KVESJNBHEFJTDH-QFIPXVFZSA-N 0 0 459.498 5.255 50 5 JKBARN O=[N+]([O-])c1cccc(Cl)c1CSc1nnc(CSCc2ccccc2)n1-c1ccccc1 ZINC000002998928 554422112 /nfs/dbraw/zinc/42/21/12/554422112.db2.gz CKBVQOOKLULMLI-UHFFFAOYSA-N 0 0 483.018 6.555 50 5 JKBARN Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C)c([N+](=O)[O-])c3)c(Cl)c2)cc1[N+](=O)[O-] ZINC000003144594 554427320 /nfs/dbraw/zinc/42/73/20/554427320.db2.gz ZYKOZYCECQMLOG-UHFFFAOYSA-N 0 0 470.821 5.212 50 5 JKBARN O=C(NCc1ccco1)c1ccc(Oc2cc(Oc3cccc(Cl)c3)cc([N+](=O)[O-])c2)cc1 ZINC000003146099 554427610 /nfs/dbraw/zinc/42/76/10/554427610.db2.gz MIOSRJLLGRKRGC-UHFFFAOYSA-N 0 0 464.861 6.356 50 5 JKBARN Cc1c(Sc2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1Sc1ccccc1[N+](=O)[O-] ZINC000003165114 554427922 /nfs/dbraw/zinc/42/79/22/554427922.db2.gz JFXKASFTGRWVNE-UHFFFAOYSA-N 0 0 480.527 5.470 50 5 JKBARN CCN(CC)C(=S)S[C@@H](c1ccc2ccccc2c1[N+](=O)[O-])S(=O)(=O)c1ccc(C)cc1 ZINC000003199866 554430016 /nfs/dbraw/zinc/43/00/16/554430016.db2.gz ASWWNCLHAPUWEZ-JOCHJYFZSA-N 0 0 488.656 5.889 50 5 JKBARN COc1ccc(NC(=O)c2sc(Nc3ccc(C)c(C)c3)nc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003243148 554435988 /nfs/dbraw/zinc/43/59/88/554435988.db2.gz ATEOXXCWOKBPAF-UHFFFAOYSA-N 0 0 474.542 6.340 50 5 JKBARN C[C@@H](OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003249746 554437174 /nfs/dbraw/zinc/43/71/74/554437174.db2.gz OEXVSJOWLODMSH-CLHDZIPGSA-N 0 0 482.496 5.031 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000003255019 554437698 /nfs/dbraw/zinc/43/76/98/554437698.db2.gz CSTORNYILUYGDK-INIZCTEOSA-N 0 0 487.541 5.242 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000003255020 554437756 /nfs/dbraw/zinc/43/77/56/554437756.db2.gz CSTORNYILUYGDK-MRXNPFEDSA-N 0 0 487.541 5.242 50 5 JKBARN O=C(Cc1ccc([N+](=O)[O-])cc1)O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 ZINC000003262074 554438882 /nfs/dbraw/zinc/43/88/82/554438882.db2.gz YEYLZXIDQBVZTN-OAQYLSRUSA-N 0 0 492.837 5.733 50 5 JKBARN CCc1cccc(CC)c1-n1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cccnc1 ZINC000003294238 554445602 /nfs/dbraw/zinc/44/56/02/554445602.db2.gz KRGCQVAVFQNFQK-UHFFFAOYSA-N 0 0 488.573 5.093 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](Sc1ccc2c(c1)OCCO2)c1ccccc1 ZINC000003297480 554446413 /nfs/dbraw/zinc/44/64/13/554446413.db2.gz ZDBJYADRBXQBPI-NRFANRHFSA-N 0 0 456.907 5.492 50 5 JKBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)c2c[nH]c3ccccc32)n1 ZINC000003302396 554447394 /nfs/dbraw/zinc/44/73/94/554447394.db2.gz WQXGIZDTCHEMIZ-UHFFFAOYSA-N 0 0 453.501 5.032 50 5 JKBARN Cc1ccc(C)c(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2cccc(Cl)c2)c1 ZINC000003304226 554447723 /nfs/dbraw/zinc/44/77/23/554447723.db2.gz DALOYYUOHGHGJH-UHFFFAOYSA-N 0 0 450.951 6.405 50 5 JKBARN C[C@H](OC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)C(=O)N1CCCc2ccccc21 ZINC000003306223 554448418 /nfs/dbraw/zinc/44/84/18/554448418.db2.gz HRQYCLMZMYDBLN-KRWDZBQOSA-N 0 0 462.527 5.271 50 5 JKBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1ccccc1Sc1ccc(Cl)cc1 ZINC000003311394 554448986 /nfs/dbraw/zinc/44/89/86/554448986.db2.gz ABGULMCQOUZPCY-UHFFFAOYSA-N 0 0 477.325 5.848 50 5 JKBARN O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000003318471 554450604 /nfs/dbraw/zinc/45/06/04/554450604.db2.gz MEKJNTZAALEIFQ-UHFFFAOYSA-N 0 0 458.253 5.172 50 5 JKBARN Cc1cc(C)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000003330323 554452821 /nfs/dbraw/zinc/45/28/21/554452821.db2.gz PUGJYKWRWJGJGQ-UHFFFAOYSA-N 0 0 465.889 5.444 50 5 JKBARN Cc1cccc(N(C(=O)COc2ccc(Cl)cc2)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000003333606 554453383 /nfs/dbraw/zinc/45/33/83/554453383.db2.gz PSDPJPRGGLLNEL-UHFFFAOYSA-N 0 0 479.945 6.424 50 5 JKBARN Cc1cccc(N(C(=O)COc2ccccc2C)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000003336812 554453738 /nfs/dbraw/zinc/45/37/38/554453738.db2.gz GPJHYRORCLVMKD-UHFFFAOYSA-N 0 0 459.527 6.079 50 5 JKBARN Cc1cc(C(=O)N(c2nc3ccccc3s2)c2ccc(SC(F)F)cc2)ccc1[N+](=O)[O-] ZINC000003353821 554457273 /nfs/dbraw/zinc/45/72/73/554457273.db2.gz ZFVCNVOGHSFELR-UHFFFAOYSA-N 0 0 471.510 6.806 50 5 JKBARN O=C(OCc1ccc(F)cc1Cl)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000003418141 554462539 /nfs/dbraw/zinc/46/25/39/554462539.db2.gz JNQHVDDSKVAJBU-UHFFFAOYSA-N 0 0 485.842 6.914 50 5 JKBARN O=C(COC(=O)c1oc2ccccc2c1CSCc1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000003447492 554464924 /nfs/dbraw/zinc/46/49/24/554464924.db2.gz IGZOYTDKXIDTPQ-UHFFFAOYSA-N 0 0 494.500 5.709 50 5 JKBARN COc1ccc(CN2C(=O)c3ccccc3/C(=C\c3ccc(C(C)C)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000003503823 554466123 /nfs/dbraw/zinc/46/61/23/554466123.db2.gz PLFWOUKYDYSBTO-ZVHZXABRSA-N 0 0 456.498 5.450 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(CC)ccc4o3)cc2)cc1[N+](=O)[O-] ZINC000003770765 554470212 /nfs/dbraw/zinc/47/02/12/554470212.db2.gz FUZJDAANUVALPY-UHFFFAOYSA-N 0 0 490.541 5.491 50 5 JKBARN O=C(N[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl ZINC000003877946 554471288 /nfs/dbraw/zinc/47/12/88/554471288.db2.gz WHFCXMHHBLVEFJ-CQSZACIVSA-N 0 0 457.528 5.440 50 5 JKBARN O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000004122614 554474843 /nfs/dbraw/zinc/47/48/43/554474843.db2.gz PEVLWVZJQWQMEE-UHFFFAOYSA-N 0 0 462.893 5.909 50 5 JKBARN COc1cc(/C=C/C(=O)Nc2ccccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1 ZINC000004352806 554477223 /nfs/dbraw/zinc/47/72/23/554477223.db2.gz ABTFGJQQDPGNOA-VAWYXSNFSA-N 0 0 483.318 5.597 50 5 JKBARN O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004427911 554477387 /nfs/dbraw/zinc/47/73/87/554477387.db2.gz BYUZXWHIDSPSCF-UHFFFAOYSA-N 0 0 474.454 5.110 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2CC(c3nc4cc(Cl)c(Cl)cc4[nH]3)=Nc3ccccc3S2)c1 ZINC000005401273 554490363 /nfs/dbraw/zinc/49/03/63/554490363.db2.gz XWXORCIKEBVSJO-OAQYLSRUSA-N 0 0 469.353 7.136 50 5 JKBARN CC(C)c1ccc(-n2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1 ZINC000006148292 554511479 /nfs/dbraw/zinc/51/14/79/554511479.db2.gz NGTSZWWJHYKALW-UHFFFAOYSA-N 0 0 454.446 5.576 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(Cl)c2)c(=O)n1CCC(C)C ZINC000006150819 554512114 /nfs/dbraw/zinc/51/21/14/554512114.db2.gz UZLPPPURSGQQTI-UHFFFAOYSA-N 0 0 475.980 5.554 50 5 JKBARN Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4cccc([N+](=O)[O-])c4)sc3n2)cc1 ZINC000006246382 554522722 /nfs/dbraw/zinc/52/27/22/554522722.db2.gz PYDJGKCVDZCSQQ-UHFFFAOYSA-N 0 0 480.549 6.681 50 5 JKBARN CCc1cccc(CC)c1NC(=O)CSc1nc(-c2ccccc2)nc2c3ccccc3ccc12 ZINC000006860425 554559070 /nfs/dbraw/zinc/55/90/70/554559070.db2.gz LDBAAMFWKYHOHI-UHFFFAOYSA-N 0 0 477.633 7.306 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006925010 554562418 /nfs/dbraw/zinc/56/24/18/554562418.db2.gz GNWLVUZELIPBBH-FYYLOGMGSA-N 0 0 480.318 5.608 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006924976 554562510 /nfs/dbraw/zinc/56/25/10/554562510.db2.gz GNWLVUZELIPBBH-JTHBVZDNSA-N 0 0 480.318 5.608 50 5 JKBARN COc1ccc(C2=NN(C(=O)C34CC5CC(CC(C5)C3)C4)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000006924937 554562515 /nfs/dbraw/zinc/56/25/15/554562515.db2.gz XGRSCRROXLPISY-ZZQKJMNASA-N 0 0 459.546 5.498 50 5 JKBARN COc1ccccc1N1C(=O)c2cccc3c(Nc4cccc(Cl)c4)c([N+](=O)[O-])cc(c32)C1=O ZINC000008385910 554568896 /nfs/dbraw/zinc/56/88/96/554568896.db2.gz RVFMGGCBNLDDJM-UHFFFAOYSA-N 0 0 473.872 5.954 50 5 JKBARN O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCCCC1)C(c1ccccc1)c1ccccc1 ZINC000008424974 554579976 /nfs/dbraw/zinc/57/99/76/554579976.db2.gz UYBVHEQAMLWXRO-HHHXNRCGSA-N 0 0 499.611 5.293 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000008426602 554581583 /nfs/dbraw/zinc/58/15/83/554581583.db2.gz RDMWRYRPMVIESM-IFMALSPDSA-N 0 0 450.292 5.600 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 ZINC000008426616 554581807 /nfs/dbraw/zinc/58/18/07/554581807.db2.gz KVACZBGSJDFHSI-RBBKRZOGSA-N 0 0 484.737 6.253 50 5 JKBARN CCCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccccc3[N+](=O)[O-])o1)Nc1ccccc1-2 ZINC000008432174 554585293 /nfs/dbraw/zinc/58/52/93/554585293.db2.gz ORLXUVZXOFCQPS-QHCPKHFHSA-N 0 0 489.557 6.492 50 5 JKBARN O=[N+]([O-])c1cc([N+](=O)[O-])c(NN(Cc2ccc(-c3ccccc3)cc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000008435004 554587032 /nfs/dbraw/zinc/58/70/32/554587032.db2.gz QVHBCAMQMMJOAU-UHFFFAOYSA-N 0 0 485.456 6.112 50 5 JKBARN CCCC(=O)N1c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2[C@](C)(c2ccccc2)CC1(C)C ZINC000008442381 554591871 /nfs/dbraw/zinc/59/18/71/554591871.db2.gz WZNKBTUTUOLDTB-LJAQVGFWSA-N 0 0 485.584 6.469 50 5 JKBARN Brc1ccccc1-c1nc2c(c3ccccc3c3ccccc23)n1Cc1ccccc1 ZINC000008442335 554591891 /nfs/dbraw/zinc/59/18/91/554591891.db2.gz QZPXPXPAUHCLJV-UHFFFAOYSA-N 0 0 463.378 7.821 50 5 JKBARN O=[N+]([O-])c1cccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2Cc2ccc3c(c2)OCO3)c1 ZINC000008443454 554593026 /nfs/dbraw/zinc/59/30/26/554593026.db2.gz RGNPUDRARNLHNA-NFFVHWSESA-N 0 0 499.470 6.153 50 5 JKBARN COC(=O)c1c(C)c(C(=O)Nc2ccc(F)cc2)sc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000008445750 554595250 /nfs/dbraw/zinc/59/52/50/554595250.db2.gz KTOUPLXZGUWZCE-UHFFFAOYSA-N 0 0 491.884 5.048 50 5 JKBARN CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000008450175 554596415 /nfs/dbraw/zinc/59/64/15/554596415.db2.gz RXMDQFRLQSORPD-GERBCZOESA-N 0 0 467.518 5.252 50 5 JKBARN CCOc1ccc(NC(=O)c2cc(-c3cc(OC)ccc3OC)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000008454271 554599589 /nfs/dbraw/zinc/59/95/89/554599589.db2.gz YPNRIKKBXOGJOI-UHFFFAOYSA-N 0 0 473.485 5.478 50 5 JKBARN COc1ccc2c3nccc4c5cc(OCc6ccc([N+](=O)[O-])cc6)ccc5n(c43)c(=O)c2c1OC ZINC000008738063 554639525 /nfs/dbraw/zinc/63/95/25/554639525.db2.gz OXXYRQHGPOKCCJ-UHFFFAOYSA-N 0 0 481.464 5.096 50 5 biogenic JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Sc1nncn1-c1ccccc1)c1ccccc1 ZINC000008746979 554650266 /nfs/dbraw/zinc/65/02/66/554650266.db2.gz KMRCGVDKBPWRBH-HXUWFJFHSA-N 0 0 465.922 5.301 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)sc2c1CCCC2 ZINC000008753728 554655415 /nfs/dbraw/zinc/65/54/15/554655415.db2.gz ZTYJIPKVEJOCAK-UHFFFAOYSA-N 0 0 470.503 5.233 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)sc2c1CC[C@@H](C)C2 ZINC000008753731 554655472 /nfs/dbraw/zinc/65/54/72/554655472.db2.gz QFELLHJUBAJUHQ-CYBMUJFWSA-N 0 0 484.530 5.479 50 5 JKBARN O=C(Nc1cccc(Cl)c1)OCc1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 ZINC000008781538 554678641 /nfs/dbraw/zinc/67/86/41/554678641.db2.gz KDSOCWNCRIHDHB-UHFFFAOYSA-N 0 0 471.947 6.758 50 5 JKBARN C[C@H](CCc1ccccc1)NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13 ZINC000008792163 554685410 /nfs/dbraw/zinc/68/54/10/554685410.db2.gz ONZQYXYHVKHIKS-LJQANCHMSA-N 0 0 475.548 5.108 50 5 biogenic JKBARN COc1ccc2c3nccc4c5cc(OCc6cccc(F)c6)ccc5n(c43)c(=O)c2c1OC ZINC000008792215 554685520 /nfs/dbraw/zinc/68/55/20/554685520.db2.gz YTBXZKJZDZCIEO-UHFFFAOYSA-N 0 0 454.457 5.327 50 5 biogenic JKBARN COc1ccc2c3nccc4c5cc(OCc6ccc(F)cc6F)ccc5n(c43)c(=O)c2c1OC ZINC000008792303 554685786 /nfs/dbraw/zinc/68/57/86/554685786.db2.gz MEFYVJCZADGZPK-UHFFFAOYSA-N 0 0 472.447 5.466 50 5 biogenic JKBARN COc1ccc2c3nccc4c5cc(OCc6c(F)cccc6Cl)ccc5n(c43)c(=O)c2c1OC ZINC000008792398 554686024 /nfs/dbraw/zinc/68/60/24/554686024.db2.gz IJPALHCPVOZCDB-UHFFFAOYSA-N 0 0 488.902 5.981 50 5 biogenic JKBARN O=[N+]([O-])c1ccc(N2CCN(c3nc(-c4ccc5ccccc5c4)cs3)CC2)c(Cl)c1 ZINC000008815683 554697200 /nfs/dbraw/zinc/69/72/00/554697200.db2.gz PIIMCOSXCVARAG-UHFFFAOYSA-N 0 0 450.951 5.852 50 5 JKBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccc(Cl)cc4)c3)CC2)cc1 ZINC000008816320 554698277 /nfs/dbraw/zinc/69/82/77/554698277.db2.gz INGNQIRKKDRQHX-UHFFFAOYSA-N 0 0 464.953 5.131 50 5 JKBARN C[C@H](CCc1ccccc1)Nc1cc(N2CCN(C(=O)c3ccccc3F)CC2)ccc1[N+](=O)[O-] ZINC000008816316 554698317 /nfs/dbraw/zinc/69/83/17/554698317.db2.gz QEHVSUWHUQFFAB-HXUWFJFHSA-N 0 0 476.552 5.130 50 5 JKBARN Cc1cc(C)c(-c2csc(NC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)n2)cc1C ZINC000008824564 554711713 /nfs/dbraw/zinc/71/17/13/554711713.db2.gz APFVLULHKFUYMV-UHFFFAOYSA-N 0 0 480.575 5.176 50 5 JKBARN O=c1c2ccc3c4c(ccc(c24)c(=O)n1C1CCCCCCC1)c(=O)n(C1CCCCCCC1)c3=O ZINC000008826514 554716324 /nfs/dbraw/zinc/71/63/24/554716324.db2.gz LMKDPWVVAARSFB-UHFFFAOYSA-N 0 0 486.612 5.636 50 5 JKBARN O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2)cc1 ZINC000008826740 554716534 /nfs/dbraw/zinc/71/65/34/554716534.db2.gz HYOWHWAKVREZTE-HXUWFJFHSA-N 0 0 450.520 6.275 50 5 JKBARN Cc1ccc(-c2csc(N3N=C(c4cccc([N+](=O)[O-])c4)C[C@@H]3c3ccc(F)cc3)n2)cc1 ZINC000008826643 554716538 /nfs/dbraw/zinc/71/65/38/554716538.db2.gz DCWQNVHZOYTYTB-XMMPIXPASA-N 0 0 458.518 6.522 50 5 JKBARN Cc1ccc(Oc2ccc(C(=O)c3ccc([N+](=O)[O-])cc3)cc2[N+](=O)[O-])c(-n2nc3ccccc3n2)c1 ZINC000008826754 554716847 /nfs/dbraw/zinc/71/68/47/554716847.db2.gz YBCMCZCBTQSOFO-UHFFFAOYSA-N 0 0 495.451 5.569 50 5 JKBARN COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000008828008 554718122 /nfs/dbraw/zinc/71/81/22/554718122.db2.gz VFONXWIUPYBIBJ-UHFFFAOYSA-N 0 0 450.834 5.486 50 5 JKBARN O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000008831801 554723813 /nfs/dbraw/zinc/72/38/13/554723813.db2.gz KELMCZYBIBOKHT-UHFFFAOYSA-N 0 0 463.881 5.304 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)c1 ZINC000008835989 554735482 /nfs/dbraw/zinc/73/54/82/554735482.db2.gz ZHDRXIUXITXOCC-RBBKRZOGSA-N 0 0 450.292 5.600 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)c1 ZINC000008835990 554735489 /nfs/dbraw/zinc/73/54/89/554735489.db2.gz ZHDRXIUXITXOCC-IFMALSPDSA-N 0 0 450.292 5.600 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)c(OC)c2)c(=O)n1[C@@H](C)CC ZINC000008836065 554735671 /nfs/dbraw/zinc/73/56/71/554735671.db2.gz LKASKOAUBTYCKL-KRWDZBQOSA-N 0 0 485.588 5.088 50 5 JKBARN O=c1c2ccccc2oc2nc(-c3ccc(Cl)cc3Cl)n(CCc3ccccc3)c(=O)c12 ZINC000008836288 554736155 /nfs/dbraw/zinc/73/61/55/554736155.db2.gz LJNXBNHMYQGBSL-UHFFFAOYSA-N 0 0 463.320 5.719 50 5 JKBARN Cc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1C ZINC000008846706 554745473 /nfs/dbraw/zinc/74/54/73/554745473.db2.gz NPOWGIRGSUMBIW-UHFFFAOYSA-N 0 0 473.451 6.341 50 5 JKBARN CCOc1cc(-c2c3c(nc4ccc5ccccc5c42)CC[C@@H](C)C3)cc(Br)c1O ZINC000008846643 554745551 /nfs/dbraw/zinc/74/55/51/554745551.db2.gz ABRCDYSHPWLCIS-OAHLLOKOSA-N 0 0 462.387 7.047 50 5 JKBARN COc1ccc(-c2nc(-c3c4ccccc4c(Cl)c4ccccc43)[nH]c2-c2ccc(OC)cc2)cc1 ZINC000008854107 554749761 /nfs/dbraw/zinc/74/97/61/554749761.db2.gz TZHSLICENQQBTJ-UHFFFAOYSA-N 0 0 490.990 8.388 50 5 JKBARN O=[N+]([O-])c1ccc2nc(Sc3nnc(Cc4cccc5ccccc54)n3-c3ccccc3)sc2c1 ZINC000008857474 554754122 /nfs/dbraw/zinc/75/41/22/554754122.db2.gz BPIZOKZESXSZDE-UHFFFAOYSA-N 0 0 495.589 6.680 50 5 JKBARN Cc1cc(C(C)(C)C)cc(S(=O)(=O)Oc2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c1C ZINC000008870316 554764980 /nfs/dbraw/zinc/76/49/80/554764980.db2.gz PKFKTKTYPVZPAN-UHFFFAOYSA-N 0 0 499.545 5.929 50 5 JKBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccc(Cl)cc2)c3=O)cc1Cl ZINC000008871105 554766142 /nfs/dbraw/zinc/76/61/42/554766142.db2.gz CMTMVVVTQCNBLH-UHFFFAOYSA-N 0 0 486.362 5.947 50 5 JKBARN CCCCOc1ccc(-n2cc(OC(=O)C(C)C)c3c4nc5ccccc5n4c(C(C)C)nc32)cc1 ZINC000008871245 554766379 /nfs/dbraw/zinc/76/63/79/554766379.db2.gz RICGBQSMDCVNPA-UHFFFAOYSA-N 0 0 484.600 6.690 50 5 JKBARN C[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c2)N3)C1 ZINC000008874891 554770643 /nfs/dbraw/zinc/77/06/43/554770643.db2.gz GIERNEQTXVUWNK-QKVFXAPYSA-N 0 0 480.502 5.336 50 5 JKBARN COc1ccc2c3nc(C(=O)N[C@@H](C)c4ccccc4)cc4c5ccccc5n(c43)c(=O)c2c1OC ZINC000008878789 554774349 /nfs/dbraw/zinc/77/43/49/554774349.db2.gz WFVIHXRZQAIZES-INIZCTEOSA-N 0 0 477.520 5.100 50 5 biogenic JKBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C ZINC000008885835 554779110 /nfs/dbraw/zinc/77/91/10/554779110.db2.gz USXQLNOIQKVAAQ-QRWLVFNGSA-N 0 0 466.567 5.039 50 5 JKBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C ZINC000008885829 554779132 /nfs/dbraw/zinc/77/91/32/554779132.db2.gz USXQLNOIQKVAAQ-MGPUTAFESA-N 0 0 466.567 5.039 50 5 JKBARN O=C(COc1ccc(C2CCCCC2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000008904588 554799115 /nfs/dbraw/zinc/79/91/15/554799115.db2.gz BBUBTHNBEKKSGW-UHFFFAOYSA-N 0 0 457.958 5.024 50 5 JKBARN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(Br)c([N+](=O)[O-])c2)N3)C1 ZINC000008919986 554816646 /nfs/dbraw/zinc/81/66/46/554816646.db2.gz ITULKGOXXIATSN-SGTLLEGYSA-N 0 0 478.412 6.389 50 5 JKBARN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc(C)cc4[N+](=O)[O-])o2)N3)C1 ZINC000008920414 554817261 /nfs/dbraw/zinc/81/72/61/554817261.db2.gz OCDFSYPDVNOFSP-IQMFZBJNSA-N 0 0 479.602 7.195 50 5 JKBARN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc(C)cc4[N+](=O)[O-])o2)N3)C1 ZINC000008920408 554817268 /nfs/dbraw/zinc/81/72/68/554817268.db2.gz OCDFSYPDVNOFSP-WNSKOXEYSA-N 0 0 479.602 7.195 50 5 JKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(CCC(c3cc(C)ccc3C)=NN2c2ccccc2)S1 ZINC000008921570 554818667 /nfs/dbraw/zinc/81/86/67/554818667.db2.gz HNBUVTZLCQQPBK-HHHXNRCGSA-N 0 0 499.596 6.026 50 5 JKBARN c1ccc(Oc2ccc(-c3cc(-c4ccc5ccccc5n4)nc4ccc5ccccc5c43)cc2)cc1 ZINC000008926412 554823005 /nfs/dbraw/zinc/82/30/05/554823005.db2.gz JZXSTRCMSWXDIH-UHFFFAOYSA-N 0 0 474.563 9.063 50 5 JKBARN COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([N+](=O)[O-])cc4Cl)cc3N2)cc1 ZINC000008926498 554823229 /nfs/dbraw/zinc/82/32/29/554823229.db2.gz QSIGKWVZYKSRDF-FUHWJXTLSA-N 0 0 495.845 5.366 50 5 JKBARN O=[N+]([O-])c1ccccc1N[C@H](c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000008932184 554826274 /nfs/dbraw/zinc/82/62/74/554826274.db2.gz WDSSYUJOPPDESE-VWLOTQADSA-N 0 0 460.426 7.057 50 5 JKBARN Cc1ccc(-c2cn3c4ccc5ccccc5c4nc3n2-c2ccc(Br)cc2)cc1 ZINC000008934452 554829128 /nfs/dbraw/zinc/82/91/28/554829128.db2.gz BQKNXFFGQPSGNK-UHFFFAOYSA-N 0 0 452.355 7.169 50 5 JKBARN O=C(c1ccc(F)cc1)c1ccc(-c2[nH]c(-c3cccc([N+](=O)[O-])c3)nc2-c2ccccc2)cc1 ZINC000008995791 554856369 /nfs/dbraw/zinc/85/63/69/554856369.db2.gz RHCLGVWKCDFULW-UHFFFAOYSA-N 0 0 463.468 6.689 50 5 JKBARN CCC1=NN(c2ccccc2)[C@]2(SC(C(=O)OC)=NN2c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000009013234 554864954 /nfs/dbraw/zinc/86/49/54/554864954.db2.gz FZNTWCIDJRWCSF-RUZDIDTESA-N 0 0 487.541 5.079 50 5 JKBARN Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1C ZINC000009041316 554869040 /nfs/dbraw/zinc/86/90/40/554869040.db2.gz RYEHHDCFUNAXMV-UHFFFAOYSA-N 0 0 491.569 5.513 50 5 JKBARN C[C@H]1CC(C)(C)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc21 ZINC000009041941 554869185 /nfs/dbraw/zinc/86/91/85/554869185.db2.gz KJWYJIJFOGDKJN-INIZCTEOSA-N 0 0 489.484 5.655 50 5 JKBARN Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000009065554 554885212 /nfs/dbraw/zinc/88/52/12/554885212.db2.gz LRIMVJNICPELMY-UHFFFAOYSA-N 0 0 492.871 6.044 50 5 JKBARN COc1ccc(-c2c(C)noc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)cc1OC ZINC000009066161 554885543 /nfs/dbraw/zinc/88/55/43/554885543.db2.gz VGVNCZNCXONYBD-UHFFFAOYSA-N 0 0 462.458 5.527 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009075393 554886663 /nfs/dbraw/zinc/88/66/63/554886663.db2.gz SRLUQNQQGCXAOS-UBFVSLLYSA-N 0 0 499.910 5.453 50 5 JKBARN CCCCC(=O)Oc1cn(CCc2ccccc2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009124066 554914964 /nfs/dbraw/zinc/91/49/64/554914964.db2.gz LKJDEWAWORWURJ-UHFFFAOYSA-N 0 0 468.601 6.518 50 5 JKBARN CCCCC(=O)Oc1cn(CCc2ccccc2F)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009124275 554915257 /nfs/dbraw/zinc/91/52/57/554915257.db2.gz JPVMAUAREQKOMG-UHFFFAOYSA-N 0 0 486.591 6.657 50 5 JKBARN CCCCCC(=O)Oc1cn(-c2cccc(C)c2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009124308 554915345 /nfs/dbraw/zinc/91/53/45/554915345.db2.gz FLMKZHCWGBLQBO-UHFFFAOYSA-N 0 0 482.628 7.353 50 5 JKBARN CN(C)c1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2c[nH]c3ccccc32)cc1 ZINC000009127448 554922411 /nfs/dbraw/zinc/92/24/11/554922411.db2.gz KJCNIYAAQOJHQD-OAQYLSRUSA-N 0 0 462.937 5.357 50 5 JKBARN COc1ccc(N[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)cc1Cl ZINC000009127522 554922579 /nfs/dbraw/zinc/92/25/79/554922579.db2.gz LSFMIOMWRLQVRI-FQEVSTJZSA-N 0 0 490.741 5.811 50 5 JKBARN O=[N+]([O-])c1ccc(COc2ccc(-c3n[nH]c(C(F)(F)F)c3-c3ccccc3)c(O)c2)cc1 ZINC000009128729 554925867 /nfs/dbraw/zinc/92/58/67/554925867.db2.gz WTHIFQDIYNFKAI-UHFFFAOYSA-N 0 0 455.392 5.955 50 5 JKBARN O=[N+]([O-])c1ccc(Cl)c([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1 ZINC000009158074 554947564 /nfs/dbraw/zinc/94/75/64/554947564.db2.gz CFHCJBNUSCKKNS-WMZHIEFXSA-N 0 0 484.295 5.873 50 5 JKBARN Oc1c2c(c(O)n1-c1ccc(F)cc1)[C@@H](c1c3ccccc3cc3ccccc31)N(c1ccccc1)O2 ZINC000009185011 554957355 /nfs/dbraw/zinc/95/73/55/554957355.db2.gz CFQJURVDZRPFOM-MPFGFTFXSA-N 0 0 488.518 6.183 50 5 JKBARN CC(C)C(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)C[C@@H]1C ZINC000009186787 554959153 /nfs/dbraw/zinc/95/91/53/554959153.db2.gz YEHSVVFJTJUQOG-DFBJGRDBSA-N 0 0 457.530 5.764 50 5 JKBARN COc1ccc([C@@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)c(OC)c1OC ZINC000009187543 554959932 /nfs/dbraw/zinc/95/99/32/554959932.db2.gz IHFRHVIAQJRZSE-JOCHJYFZSA-N 0 0 498.491 5.018 50 5 JKBARN COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000009190283 554962255 /nfs/dbraw/zinc/96/22/55/554962255.db2.gz NLRJKFOLBLZRPA-UHFFFAOYSA-N 0 0 472.501 5.654 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009192335 554965110 /nfs/dbraw/zinc/96/51/10/554965110.db2.gz XQCATMVTRDMSDQ-UHFFFAOYSA-N 0 0 462.893 5.909 50 5 JKBARN COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009209972 554979273 /nfs/dbraw/zinc/97/92/73/554979273.db2.gz OPXXCTJNJCCGJO-HSZRJFAPSA-N 0 0 490.899 5.151 50 5 JKBARN O=C(c1cccs1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009216540 554984763 /nfs/dbraw/zinc/98/47/63/554984763.db2.gz IXAACJQPADAAQK-SFHVURJKSA-N 0 0 456.321 5.410 50 5 JKBARN C[C@H](Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F ZINC000009219730 554988478 /nfs/dbraw/zinc/98/84/78/554988478.db2.gz AVFVKTSIYGUCOC-HNNXBMFYSA-N 0 0 493.536 5.077 50 5 JKBARN O=C1S/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000009232498 555004771 /nfs/dbraw/zinc/00/47/71/555004771.db2.gz MLTBCVYBOPRRTK-WSDLNYQXSA-N 0 0 498.919 6.203 50 5 JKBARN COc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc(C)cc1 ZINC000009232832 555005204 /nfs/dbraw/zinc/00/52/04/555005204.db2.gz VPGPEVCTWJOHCA-ZVHZXABRSA-N 0 0 490.537 5.727 50 5 JKBARN CCCCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000009232814 555005228 /nfs/dbraw/zinc/00/52/28/555005228.db2.gz ADLSJIPACCXIMK-HZHRSRAPSA-N 0 0 462.527 6.163 50 5 JKBARN O=C1S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1Cc1c(F)cccc1Cl ZINC000009233154 555005794 /nfs/dbraw/zinc/00/57/94/555005794.db2.gz YXQUTXNVUPXFGI-VXLYETTFSA-N 0 0 458.854 5.884 50 5 JKBARN CCCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)C[C@@H]1C ZINC000009234049 555007249 /nfs/dbraw/zinc/00/72/49/555007249.db2.gz NTGOSEYRJZPDST-RBISFHTESA-N 0 0 499.611 7.079 50 5 JKBARN CC(C)C(=O)Oc1cn(-c2cc(Cl)cc(Cl)c2)c2nc(C(C)C)n3c4ccccc4nc3c12 ZINC000009242685 555017380 /nfs/dbraw/zinc/01/73/80/555017380.db2.gz FNCODBXHGFGJLK-UHFFFAOYSA-N 0 0 481.383 6.818 50 5 JKBARN CCCCCC(=O)Oc1cn(-c2ccc(C)cc2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009242829 555017759 /nfs/dbraw/zinc/01/77/59/555017759.db2.gz RJVNCEUWMGBNJM-UHFFFAOYSA-N 0 0 482.628 7.353 50 5 JKBARN CCCCOCCCn1cc(OC(=O)CCCC)c2c3nc4ccccc4n3c(CCCC)nc21 ZINC000009243003 555017990 /nfs/dbraw/zinc/01/79/90/555017990.db2.gz RMGDTCMZXSJSBQ-UHFFFAOYSA-N 0 0 478.637 6.482 50 5 JKBARN CCCC(=O)Oc1cn(-c2ccc3c(c2)OCCO3)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009243275 555018276 /nfs/dbraw/zinc/01/82/76/555018276.db2.gz NZLKBSVGHXEJDC-UHFFFAOYSA-N 0 0 470.529 5.256 50 5 JKBARN CCCC(=O)Oc1cn(CCCc2ccccc2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009243329 555018284 /nfs/dbraw/zinc/01/82/84/555018284.db2.gz SRXXKXHMTINSMO-UHFFFAOYSA-N 0 0 454.574 6.128 50 5 JKBARN CCCCCC(=O)Oc1cn(-c2ccc(CC)cc2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009243339 555018291 /nfs/dbraw/zinc/01/82/91/555018291.db2.gz WWZHJRXWZARLNT-UHFFFAOYSA-N 0 0 496.655 7.607 50 5 JKBARN COc1ccccc1Cn1cc(OC(=O)CC(C)C)c2c3nc4ccccc4n3c(CC(C)C)nc21 ZINC000009243749 555018859 /nfs/dbraw/zinc/01/88/59/555018859.db2.gz FFDVCVPNRRMOJL-UHFFFAOYSA-N 0 0 484.600 6.044 50 5 JKBARN CC(C)c1ccccc1NC(=O)COC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009244585 555019831 /nfs/dbraw/zinc/01/98/31/555019831.db2.gz WARKHFVDKJXXNY-UHFFFAOYSA-N 0 0 456.442 5.011 50 5 JKBARN O=C(Nc1ccc(NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)cc1)c1cccs1 ZINC000009252454 555027183 /nfs/dbraw/zinc/02/71/83/555027183.db2.gz OMYAFPFVUSYUBJ-UHFFFAOYSA-N 0 0 457.920 6.029 50 5 JKBARN COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009288966 555062862 /nfs/dbraw/zinc/06/28/62/555062862.db2.gz QHTACXMXULEXMG-DHIUTWEWSA-N 0 0 489.919 5.230 50 5 JKBARN CCCC(=O)Oc1cn(CCc2ccc(Cl)cc2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009292494 555067865 /nfs/dbraw/zinc/06/78/65/555067865.db2.gz ZYISBMBNENLBAO-UHFFFAOYSA-N 0 0 474.992 6.391 50 5 JKBARN CCCC(=O)Oc1cn(-c2ccc(OCC)cc2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009293022 555068109 /nfs/dbraw/zinc/06/81/09/555068109.db2.gz GRRNMOOOTZQXAZ-UHFFFAOYSA-N 0 0 456.546 5.883 50 5 JKBARN CCCCC(=O)Oc1cn(-c2ccc3c(c2)OCCO3)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009293033 555068136 /nfs/dbraw/zinc/06/81/36/555068136.db2.gz XRQDIVAPRPCIAV-UHFFFAOYSA-N 0 0 498.583 6.036 50 5 JKBARN CCCCC(=O)Oc1cn(C[C@H](CC)CCCC)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009293135 555068315 /nfs/dbraw/zinc/06/83/15/555068315.db2.gz BJCOUHWAKRIOAA-OAQYLSRUSA-N 0 0 476.665 7.492 50 5 JKBARN COc1ccc(C2=NN(C(=O)c3ccccc3Br)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000009302094 555074989 /nfs/dbraw/zinc/07/49/89/555074989.db2.gz IGNNQTMNDHKVJK-QFIPXVFZSA-N 0 0 480.318 5.357 50 5 JKBARN O=C(Oc1cn(C2CCCCC2)c2nc(-c3cccs3)n3c4ccccc4nc3c12)c1cccs1 ZINC000009307990 555081325 /nfs/dbraw/zinc/08/13/25/555081325.db2.gz ZXQMRYDAAXFHIO-UHFFFAOYSA-N 0 0 498.633 7.352 50 5 JKBARN COc1cccc2cc(-c3cc(=O)oc4c(C)c(OCc5ccc([N+](=O)[O-])cc5)ccc34)c(=O)oc21 ZINC000009319444 555093905 /nfs/dbraw/zinc/09/39/05/555093905.db2.gz TUBQNNSGLJJEQA-UHFFFAOYSA-N 0 0 485.448 5.371 50 5 biogenic JKBARN O=c1c2cc(Br)ccc2oc2nc(-c3ccc(F)cc3)n(CCc3ccccc3)c(=O)c12 ZINC000009327807 555098343 /nfs/dbraw/zinc/09/83/43/555098343.db2.gz BFQYNSFOFCKYBG-UHFFFAOYSA-N 0 0 491.316 5.314 50 5 JKBARN O=c1c2ccccc2nc(/C=C/c2ccc(Br)cc2)n1-c1ccc([N+](=O)[O-])cc1Cl ZINC000009353500 555118168 /nfs/dbraw/zinc/11/81/68/555118168.db2.gz OGQUGEZNLOKCCD-KPKJPENVSA-N 0 0 482.721 5.880 50 5 JKBARN CCO[P@]1(=O)c2c(F)c(F)c(F)c(F)c2N(c2ccccc2)N=C1c1ccc([N+](=O)[O-])cc1 ZINC000009357767 555122549 /nfs/dbraw/zinc/12/25/49/555122549.db2.gz OVMCPOVIANSVNC-MGBGTMOVSA-N 0 0 479.326 5.605 50 5 JKBARN O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000009367607 555129991 /nfs/dbraw/zinc/12/99/91/555129991.db2.gz CYWDHVHIARPYLM-UHFFFAOYSA-N 0 0 481.327 6.055 50 5 JKBARN Cc1ccc(C(=O)Nc2nnc(SCc3cccc(C(F)(F)F)c3)s2)cc1[N+](=O)[O-] ZINC000009368362 555131470 /nfs/dbraw/zinc/13/14/70/555131470.db2.gz PYZVAQFYOJBZNY-UHFFFAOYSA-N 0 0 454.455 5.318 50 5 JKBARN CCCCSc1nnc(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1-c1cccc(C(F)(F)F)c1 ZINC000009369038 555132418 /nfs/dbraw/zinc/13/24/18/555132418.db2.gz XKZYVXWSZAQUSO-UHFFFAOYSA-N 0 0 493.511 5.325 50 5 JKBARN FC(F)(F)c1cccc(/N=c2\oc3ccc4ccccc4c3cc2-c2nc3ccccc3[nH]2)c1 ZINC000009369230 555132839 /nfs/dbraw/zinc/13/28/39/555132839.db2.gz PFHUUPHLVRBAON-ZXPTYKNPSA-N 0 0 455.439 7.381 50 5 JKBARN Cc1c(Cl)ccc2c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3)nc12 ZINC000009371730 555133883 /nfs/dbraw/zinc/13/38/83/555133883.db2.gz LOJCCUDROYYLBN-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN CCc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])nnc2-c2ccncc2)cc1 ZINC000009373496 555135345 /nfs/dbraw/zinc/13/53/45/555135345.db2.gz GCNVGFNBOJLZJN-UHFFFAOYSA-N 0 0 494.964 5.184 50 5 JKBARN COC(=O)C[C@H](NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1)c1ccccc1 ZINC000009389979 555150542 /nfs/dbraw/zinc/15/05/42/555150542.db2.gz ZHDRAJVJAVDJMO-SFHVURJKSA-N 0 0 484.892 5.083 50 5 JKBARN Cc1nc2scc(-c3cccs3)c2c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1 ZINC000009391105 555153473 /nfs/dbraw/zinc/15/34/73/555153473.db2.gz BKLDLTFPWBFQSF-UHFFFAOYSA-N 0 0 457.558 5.795 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1ccc(C(C)C)cc1)N(C(=O)c1cccc([N+](=O)[O-])c1)CC2 ZINC000009391344 555154319 /nfs/dbraw/zinc/15/43/19/555154319.db2.gz KYRWDKDGRXUHQQ-VWLOTQADSA-N 0 0 490.556 5.554 50 5 JKBARN CC[C@@H](C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009391368 555154565 /nfs/dbraw/zinc/15/45/65/555154565.db2.gz FGZCBBLIVQSFTQ-ILBGXUMGSA-N 0 0 490.556 5.311 50 5 JKBARN O=C(NCCn1cc(SCc2ccc(Cl)cc2)c2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000009391904 555156274 /nfs/dbraw/zinc/15/62/74/555156274.db2.gz PYBFLZDKXYXNML-UHFFFAOYSA-N 0 0 465.962 5.925 50 5 JKBARN Cc1cc(C)cc(C(=O)NCCn2cc(SCc3ccc([N+](=O)[O-])cc3)c3ccccc32)c1 ZINC000009391913 555156312 /nfs/dbraw/zinc/15/63/12/555156312.db2.gz YFSIFXKBKQFCQS-UHFFFAOYSA-N 0 0 459.571 5.889 50 5 JKBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)c1cc(Br)ccc1Cl ZINC000009404468 555162683 /nfs/dbraw/zinc/16/26/83/555162683.db2.gz SOQPGHDUCXCWEK-UHFFFAOYSA-N 0 0 479.743 5.196 50 5 JKBARN CC[C@H](Sc1nc2ccccc2s1)C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1 ZINC000009404375 555162718 /nfs/dbraw/zinc/16/27/18/555162718.db2.gz SMUWSXZQOSXNOM-AWEZNQCLSA-N 0 0 457.562 5.232 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1NC(=O)c1c(F)cccc1Cl ZINC000009414237 555181378 /nfs/dbraw/zinc/18/13/78/555181378.db2.gz ATXQSCZGSGUDEK-UHFFFAOYSA-N 0 0 453.813 5.638 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1NC(=O)c1ccc(Br)cc1 ZINC000009414215 555181417 /nfs/dbraw/zinc/18/14/17/555181417.db2.gz QGMSUICUOOGROO-UHFFFAOYSA-N 0 0 480.274 5.608 50 5 JKBARN COc1ccc(NC(=O)CSc2nc(-c3cccc([N+](=O)[O-])c3)cn2-c2ccccc2)c(OC)c1 ZINC000009439129 555208914 /nfs/dbraw/zinc/20/89/14/555208914.db2.gz CGLFOUFGIUCQST-UHFFFAOYSA-N 0 0 490.541 5.196 50 5 JKBARN O=C(CCc1nc2ccccc2s1)O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000009441515 555212292 /nfs/dbraw/zinc/21/22/92/555212292.db2.gz NPTCSGMVUKCIQL-HSZRJFAPSA-N 0 0 495.944 5.714 50 5 JKBARN CC(C)Cc1nc2sc3c(ncn4c(SCC(=O)c5ccccc5)nnc34)c2c2c1CCC2 ZINC000009487246 555263191 /nfs/dbraw/zinc/26/31/91/555263191.db2.gz ZHWJWCUGTVBERZ-UHFFFAOYSA-N 0 0 473.627 5.549 50 5 JKBARN C[C@H]1CCCC[C@@H]1n1c(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1cccnc1 ZINC000009493696 555276399 /nfs/dbraw/zinc/27/63/99/555276399.db2.gz YLVJOPXAOQKRGZ-KXBFYZLASA-N 0 0 477.550 5.342 50 5 JKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CC(=O)Nc2ccc(Cl)cc2[C@@H]1c1ccc(F)cc1 ZINC000009495319 555279938 /nfs/dbraw/zinc/27/99/38/555279938.db2.gz ABMHMGBZJKXZHT-NRFANRHFSA-N 0 0 474.275 5.225 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](Sc1n[nH]c(-c2ccccc2)n1)c1ccccc1 ZINC000009500004 555284680 /nfs/dbraw/zinc/28/46/80/555284680.db2.gz BXZWSGLNCZWANP-IBGZPJMESA-N 0 0 465.922 5.505 50 5 JKBARN Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1 ZINC000009504324 555289304 /nfs/dbraw/zinc/28/93/04/555289304.db2.gz FEPSPVVJSDPNPG-UHFFFAOYSA-N 0 0 472.545 5.644 50 5 JKBARN COc1cc([C@@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000009510642 555300185 /nfs/dbraw/zinc/30/01/85/555300185.db2.gz ZUAJRYJHCKCKRG-HSZRJFAPSA-N 0 0 498.491 5.018 50 5 JKBARN CC(=O)N1N=C(c2ccc3ccccc3c2)O[C@H]1c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000009529697 555324196 /nfs/dbraw/zinc/32/41/96/555324196.db2.gz NHPKNRHFYQZUJK-VWLOTQADSA-N 0 0 454.442 5.174 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](Sc1ncnc2ccccc21)c1ccccc1 ZINC000009539639 555331259 /nfs/dbraw/zinc/33/12/59/555331259.db2.gz OYTCGUSLYWWAEN-HXUWFJFHSA-N 0 0 495.358 5.773 50 5 JKBARN COc1ccc(Cn2cc(OC(=O)C(C)C)c3c4nc5ccccc5n4c(C(C)C)nc32)cc1 ZINC000009540790 555333908 /nfs/dbraw/zinc/33/39/08/555333908.db2.gz VEKYNZNEUFFIDQ-UHFFFAOYSA-N 0 0 456.546 5.579 50 5 JKBARN Cc1nc2ccccn2c1-c1nc(-c2ccc([N+](=O)[O-])cc2)c(C(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000013138291 555334923 /nfs/dbraw/zinc/33/49/23/555334923.db2.gz SAGOPGIORJXYLN-UHFFFAOYSA-N 0 0 485.481 5.481 50 5 JKBARN O=C(Oc1ccc2c(c1)OCO2)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013140786 555337406 /nfs/dbraw/zinc/33/74/06/555337406.db2.gz JDMFQABETJUPKA-UHFFFAOYSA-N 0 0 463.389 5.713 50 5 JKBARN O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000013141940 555340479 /nfs/dbraw/zinc/34/04/79/555340479.db2.gz QFKYDIMXRLBFMI-UHFFFAOYSA-N 0 0 491.352 5.989 50 5 JKBARN O=C(c1ccc(Br)cc1)[C@@H]1[C@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21 ZINC000009636671 555344266 /nfs/dbraw/zinc/34/42/66/555344266.db2.gz NVSRYIFVBUTHEE-KEZOAJOQSA-N 0 0 475.342 5.345 50 5 JKBARN O=C(c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1)N1CCN(c2ccccc2)CC1 ZINC000013147615 555346774 /nfs/dbraw/zinc/34/67/74/555346774.db2.gz KNUMJYNYBSEMAO-UHFFFAOYSA-N 0 0 484.600 5.016 50 5 JKBARN COc1ccc(CCC(=O)N(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c2cccc(OC)c2)cc1 ZINC000013149422 555352312 /nfs/dbraw/zinc/35/23/12/555352312.db2.gz NIAIDCYWYDQMDD-UHFFFAOYSA-N 0 0 489.553 6.033 50 5 JKBARN COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000013150026 555354435 /nfs/dbraw/zinc/35/44/35/555354435.db2.gz MUHZORWOLWNBQD-AWEZNQCLSA-N 0 0 470.865 5.233 50 5 JKBARN Cc1ccc([N+](=O)[O-])c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c1C ZINC000009645261 555357826 /nfs/dbraw/zinc/35/78/26/555357826.db2.gz CSWVCFMGWXSMFM-UHFFFAOYSA-N 0 0 494.964 5.239 50 5 JKBARN O=C(c1ccccc1)c1ccc(Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c([N+](=O)[O-])c1 ZINC000009561867 555360825 /nfs/dbraw/zinc/36/08/25/555360825.db2.gz MMVZNMQTTNXPPJ-SFHVURJKSA-N 0 0 492.582 5.476 50 5 JKBARN Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nn1 ZINC000009578209 555378601 /nfs/dbraw/zinc/37/86/01/555378601.db2.gz HHIBJDJJKRYXOV-UHFFFAOYSA-N 0 0 481.534 5.354 50 5 JKBARN Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)c2cccc([N+](=O)[O-])c2)nn1 ZINC000009578220 555378635 /nfs/dbraw/zinc/37/86/35/555378635.db2.gz QQPOTYDEXAOWCA-UHFFFAOYSA-N 0 0 466.519 5.598 50 5 JKBARN C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009668084 555381880 /nfs/dbraw/zinc/38/18/80/555381880.db2.gz QJLGYSQCVYZOFF-LBPRGKRZSA-N 0 0 492.281 5.037 50 5 JKBARN COc1ccccc1-n1cnnc1S[C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000009669864 555385158 /nfs/dbraw/zinc/38/51/58/555385158.db2.gz DDDXDVRSCPTQNY-NRFANRHFSA-N 0 0 495.948 5.310 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 ZINC000009671293 555390437 /nfs/dbraw/zinc/39/04/37/555390437.db2.gz XBVWNGOYWQPMOK-UHFFFAOYSA-N 0 0 495.948 5.235 50 5 JKBARN CCOC(=O)c1c2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3c2oc1-c1ccccc1 ZINC000013375915 555393227 /nfs/dbraw/zinc/39/32/27/555393227.db2.gz RQUMVSUEONEBLG-UHFFFAOYSA-N 0 0 481.460 6.557 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1 ZINC000013382025 555393496 /nfs/dbraw/zinc/39/34/96/555393496.db2.gz SFAWAFKGFXRHKS-IFMALSPDSA-N 0 0 468.282 5.739 50 5 JKBARN C[C@@H](Sc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009596459 555412766 /nfs/dbraw/zinc/41/27/66/555412766.db2.gz YSBJJXTYKMELLG-MRVPVSSYSA-N 0 0 472.794 6.405 50 5 JKBARN O=c1c2c(-c3ccc(F)cc3)csc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 ZINC000009614383 555450983 /nfs/dbraw/zinc/45/09/83/555450983.db2.gz NEAXIPBCNRSEAZ-UHFFFAOYSA-N 0 0 489.553 6.454 50 5 JKBARN O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 ZINC000009720321 555451736 /nfs/dbraw/zinc/45/17/36/555451736.db2.gz JHIKVQSLCVDYNW-UHFFFAOYSA-N 0 0 485.371 5.476 50 5 JKBARN C[C@@H](Nc1cc(N2CCN(C(=O)C(C)(C)C)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000009720492 555452312 /nfs/dbraw/zinc/45/23/12/555452312.db2.gz IFULWNFXRJFRDE-FVFHPELPSA-N 0 0 468.642 5.306 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1NCc1ccccc1 ZINC000009720982 555452852 /nfs/dbraw/zinc/45/28/52/555452852.db2.gz ILJGPSVEBFIAFW-UHFFFAOYSA-N 0 0 471.586 5.657 50 5 JKBARN O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000009724173 555456560 /nfs/dbraw/zinc/45/65/60/555456560.db2.gz STDHTMFEVDGVSN-UHFFFAOYSA-N 0 0 452.879 5.183 50 5 JKBARN CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009731095 555467572 /nfs/dbraw/zinc/46/75/72/555467572.db2.gz AELIJYPKJGGAMT-UHFFFAOYSA-N 0 0 493.031 7.062 50 5 JKBARN CCCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)C[C@H]1C ZINC000013511419 555483005 /nfs/dbraw/zinc/48/30/05/555483005.db2.gz NTGOSEYRJZPDST-SKCUWOTOSA-N 0 0 499.611 7.079 50 5 JKBARN CC1(C)C[C@@](C)(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1C(=O)c1ccc(Br)cc1 ZINC000013512785 555484094 /nfs/dbraw/zinc/48/40/94/555484094.db2.gz IRGYHNOZDUERRG-VWLOTQADSA-N 0 0 479.374 6.492 50 5 JKBARN O=C1c2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)[C@H](c2ccccc2F)N1Cc1ccccc1 ZINC000009762345 555487463 /nfs/dbraw/zinc/48/74/63/555487463.db2.gz JUMWUIIJPQKXEK-MHZLTWQESA-N 0 0 467.500 6.095 50 5 JKBARN COc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)[nH]2)cc1O ZINC000013532826 555488016 /nfs/dbraw/zinc/48/80/16/555488016.db2.gz ZBSLBFRESJLBQO-UHFFFAOYSA-N 0 0 463.493 6.700 50 5 JKBARN CC[C@@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1CC)C(=O)Nc1ccc(Br)cc1 ZINC000009763481 555488904 /nfs/dbraw/zinc/48/89/04/555488904.db2.gz VKXJXTZMODLUNY-QGZVFWFLSA-N 0 0 490.383 5.145 50 5 JKBARN COc1ccc([C@@H]2Oc3ccc([N+](=O)[O-])cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC ZINC000013552308 555492472 /nfs/dbraw/zinc/49/24/72/555492472.db2.gz QICAGNBWMHRRCN-YKSBVNFPSA-N 0 0 465.893 5.508 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000019833035 555506426 /nfs/dbraw/zinc/50/64/26/555506426.db2.gz MMUJSLQDYYSGBU-GBXCKJPGSA-N 0 0 465.893 5.508 50 5 JKBARN COc1cc(OC)c([C@@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000013571550 555509897 /nfs/dbraw/zinc/50/98/97/555509897.db2.gz UMCRCAJEFVTDOE-XMMPIXPASA-N 0 0 498.491 5.018 50 5 JKBARN O=C(COC(=O)c1c2ccccc2nc2c1C[C@H](c1ccccc1)CC2)c1cccc([N+](=O)[O-])c1 ZINC000013575313 555514004 /nfs/dbraw/zinc/51/40/04/555514004.db2.gz GHMGFXPHKFOHGG-LJQANCHMSA-N 0 0 466.493 5.455 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1 ZINC000009829688 555528127 /nfs/dbraw/zinc/52/81/27/555528127.db2.gz NYVHCNOJHWZTAF-UHFFFAOYSA-N 0 0 469.320 5.209 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 ZINC000019893823 555531629 /nfs/dbraw/zinc/53/16/29/555531629.db2.gz DBSIBWUKZNHPSW-RBBKRZOGSA-N 0 0 450.292 5.600 50 5 JKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21 ZINC000013616663 555536588 /nfs/dbraw/zinc/53/65/88/555536588.db2.gz YYUUUJJIJKUMGQ-RXVVDRJESA-N 0 0 470.348 5.835 50 5 JKBARN Cc1c(OC(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)ccc2c3ccccc3c(=O)oc12 ZINC000019912072 555538281 /nfs/dbraw/zinc/53/82/81/555538281.db2.gz NGVWDPWLFBEVTJ-HSZRJFAPSA-N 0 0 459.498 5.111 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000013632794 555542514 /nfs/dbraw/zinc/54/25/14/555542514.db2.gz PYYDZLKCMBRJSL-UHFFFAOYSA-N 0 0 476.558 5.271 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])n1nc(NCc2cccc(Cl)c2)nc1NCc1cccc(Cl)c1 ZINC000009847107 555547486 /nfs/dbraw/zinc/54/74/86/555547486.db2.gz WJFMPHGZMGGTFW-UHFFFAOYSA-N 0 0 497.342 5.406 50 5 JKBARN CCOc1ccccc1[C@H]1N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1ccccc1 ZINC000009847162 555547623 /nfs/dbraw/zinc/54/76/23/555547623.db2.gz OHMUBFMYNMYPJM-LJAQVGFWSA-N 0 0 493.563 6.355 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccc(F)c(Cl)c4)o3)nc12 ZINC000013643664 555548716 /nfs/dbraw/zinc/54/87/16/555548716.db2.gz JJMHDQLJDBFBAU-UHFFFAOYSA-N 0 0 479.924 6.136 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccc(Cl)cc4)cc3)nc12 ZINC000013643643 555548729 /nfs/dbraw/zinc/54/87/29/555548729.db2.gz YTWBQMITNHFLBG-UHFFFAOYSA-N 0 0 471.973 6.403 50 5 JKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(F)cc6)o5)nc34)c21 ZINC000013643670 555549010 /nfs/dbraw/zinc/54/90/10/555549010.db2.gz JYLPGJZYFCIABZ-UHFFFAOYSA-N 0 0 499.449 6.193 50 5 JKBARN COc1ccccc1OCc1cccc(-c2nc3c4sc5nc(C)cc(C)c5c4ncn3n2)c1 ZINC000013643676 555549110 /nfs/dbraw/zinc/54/91/10/555549110.db2.gz PJEHWCFUYXQQHA-UHFFFAOYSA-N 0 0 467.554 5.759 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccc(Cl)c(C)c4)o3)nc12 ZINC000013643716 555549132 /nfs/dbraw/zinc/54/91/32/555549132.db2.gz KFZNLWRJYGFAEN-UHFFFAOYSA-N 0 0 475.961 6.305 50 5 JKBARN C[C@H](c1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1)n1cc([N+](=O)[O-])cn1 ZINC000013643853 555549274 /nfs/dbraw/zinc/54/92/74/555549274.db2.gz HHGMGIMUKFKNOS-LLVKDONJSA-N 0 0 492.471 5.206 50 5 JKBARN Fc1ccc(OCc2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)cc1 ZINC000013643947 555549317 /nfs/dbraw/zinc/54/93/17/555549317.db2.gz QCCJXDGYYMJCRU-UHFFFAOYSA-N 0 0 477.471 6.210 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6cccc(C)c6C)o5)nc34)c21 ZINC000013644168 555549620 /nfs/dbraw/zinc/54/96/20/555549620.db2.gz JOVOQABHVDYSOA-UHFFFAOYSA-N 0 0 491.523 6.589 50 5 JKBARN Cc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)cc1 ZINC000013644201 555549656 /nfs/dbraw/zinc/54/96/56/555549656.db2.gz MRJQOGOTDCNTJP-UHFFFAOYSA-N 0 0 477.496 6.281 50 5 JKBARN Cc1cc(NC(=O)COc2ccccc2[N+](=O)[O-])cc(-c2nc3cc(Cl)ccc3o2)c1O ZINC000013655897 555555120 /nfs/dbraw/zinc/55/51/20/555555120.db2.gz JSYKWYYTQKMUMK-UHFFFAOYSA-N 0 0 453.838 5.088 50 5 JKBARN CCOc1cc(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)[nH]2)ccc1O ZINC000013661199 555556616 /nfs/dbraw/zinc/55/66/16/555556616.db2.gz PKPLWTUIMXTSLA-UHFFFAOYSA-N 0 0 477.520 7.090 50 5 JKBARN O=C(c1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1 ZINC000009971779 555570163 /nfs/dbraw/zinc/57/01/63/555570163.db2.gz JJRYCIOHFNFLGF-UHFFFAOYSA-N 0 0 495.023 5.447 50 5 JKBARN Cc1ccc2c(c1)c(=O)c1ccccc1n2CCCC(=O)Nc1c(F)cc(F)cc1Br ZINC000010012985 555593316 /nfs/dbraw/zinc/59/33/16/555593316.db2.gz SCMAQMZJVKFALB-UHFFFAOYSA-N 0 0 485.328 5.923 50 5 JKBARN O=C(CCCn1c2ccccc2c(=O)c2ccccc21)Nc1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000010012984 555593393 /nfs/dbraw/zinc/59/33/93/555593393.db2.gz NBMHOGWFMDGDTB-UHFFFAOYSA-N 0 0 482.967 7.019 50 5 JKBARN COc1ccccc1-n1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1cccs1 ZINC000010022337 555598365 /nfs/dbraw/zinc/59/83/65/555598365.db2.gz GKLSMQJDVINEBL-UHFFFAOYSA-N 0 0 482.543 5.071 50 5 JKBARN CCc1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5ccc(C)cc5[N+](=O)[O-])o4)cc3)nc2c1 ZINC000010035086 555602429 /nfs/dbraw/zinc/60/24/29/555602429.db2.gz PTCRWDXHXSCILJ-UHFFFAOYSA-N 0 0 467.481 6.786 50 5 JKBARN COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1 ZINC000010035096 555602449 /nfs/dbraw/zinc/60/24/49/555602449.db2.gz IYOHDQKTHGQOKW-UHFFFAOYSA-N 0 0 485.521 6.701 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])N1c2ncnn2[C@H](c2ccccc2)C[C@H]1c1ccc(Cl)cc1 ZINC000010059809 555610806 /nfs/dbraw/zinc/61/08/06/555610806.db2.gz OCHHDOHLDBNZDH-VXKWHMMOSA-N 0 0 459.893 5.221 50 5 JKBARN COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010060346 555612589 /nfs/dbraw/zinc/61/25/89/555612589.db2.gz GORCOXUIUCBZQZ-PKTZIBPZSA-N 0 0 489.919 5.230 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@H](c2ccc(Cl)cc2)C[C@H]1c1ccccc1 ZINC000010060337 555612595 /nfs/dbraw/zinc/61/25/95/555612595.db2.gz SSSIKNJYRHICSS-VXKWHMMOSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)N1c2ncnn2[C@@H](c2ccc(Cl)cc2)C[C@H]1c1ccccc1 ZINC000010060339 555612604 /nfs/dbraw/zinc/61/26/04/555612604.db2.gz VNGVGCJTQRKDPA-FCHUYYIVSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])N1c2ncnn2[C@H](c2ccccc2Cl)C[C@@H]1c1ccccc1 ZINC000010060370 555612933 /nfs/dbraw/zinc/61/29/33/555612933.db2.gz XSBOXBSDUWJRTP-YADHBBJMSA-N 0 0 459.893 5.221 50 5 JKBARN COc1ccc([C@@H]2C[C@@H](c3ccccc3Cl)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010060377 555612942 /nfs/dbraw/zinc/61/29/42/555612942.db2.gz SIRVFMMLQMZYMZ-GOTSBHOMSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccc([C@H]2C[C@H](c3ccccc3Cl)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010060376 555612953 /nfs/dbraw/zinc/61/29/53/555612953.db2.gz SIRVFMMLQMZYMZ-DHIUTWEWSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)cc2)N(C(=O)c2ccccc2[N+](=O)[O-])c2ncnn21 ZINC000010060443 555613467 /nfs/dbraw/zinc/61/34/67/555613467.db2.gz FXRGSFZDQVOLIL-YADHBBJMSA-N 0 0 489.919 5.230 50 5 JKBARN CCCOc1ccc(CSc2ncnc(SCc3ccc(OCCC)cc3)c2[N+](=O)[O-])cc1 ZINC000013774789 555615511 /nfs/dbraw/zinc/61/55/11/555615511.db2.gz QVMPTOTUFZCLGC-UHFFFAOYSA-N 0 0 485.631 6.547 50 5 JKBARN CCc1ccc(NC(=S)N2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)cc1 ZINC000013784335 555618130 /nfs/dbraw/zinc/61/81/30/555618130.db2.gz YWBWNGYNWVBEAE-UHFFFAOYSA-N 0 0 489.022 5.180 50 5 JKBARN Cc1cccc(C)c1NC(=O)CCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013856564 555634937 /nfs/dbraw/zinc/63/49/37/555634937.db2.gz ZPDLWUVCEPITCB-UHFFFAOYSA-N 0 0 476.485 5.149 50 5 JKBARN Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NC(=S)Nc3c(C)cc(C)cc3[N+](=O)[O-])cc12 ZINC000013881891 555640250 /nfs/dbraw/zinc/64/02/50/555640250.db2.gz LGRZFEHKBCOCNX-UHFFFAOYSA-N 0 0 486.597 5.958 50 5 JKBARN COc1cccc2c1N(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)c1ssc(=S)c1-2 ZINC000013895358 555642784 /nfs/dbraw/zinc/64/27/84/555642784.db2.gz JBPDKCFZPYJLNX-FMIVXFBMSA-N 0 0 470.597 6.418 50 5 JKBARN O=C(CSc1c(=O)[nH]c2ccc(Cl)cc2c1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000013923813 555647608 /nfs/dbraw/zinc/64/76/08/555647608.db2.gz SFWLJQGQGYXQQJ-UHFFFAOYSA-N 0 0 465.918 5.488 50 5 JKBARN Cc1nn(C(C)(C)C)c(OC(=O)C23CC4CC(CC(C4)C2)C3)c1Sc1ccccc1[N+](=O)[O-] ZINC000020112122 555649379 /nfs/dbraw/zinc/64/93/79/555649379.db2.gz XANNWRFBFWMDKO-UHFFFAOYSA-N 0 0 469.607 6.128 50 5 JKBARN O=C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 ZINC000013946240 555658125 /nfs/dbraw/zinc/65/81/25/555658125.db2.gz JDKLXLPEXGOTTG-UHFFFAOYSA-N 0 0 483.805 5.027 50 5 JKBARN O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000013946339 555658411 /nfs/dbraw/zinc/65/84/11/555658411.db2.gz VBQONJWSVJWXFS-UHFFFAOYSA-N 0 0 495.278 6.617 50 5 JKBARN COc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c3ccccc3n2)c(OC)c1 ZINC000013950337 555659100 /nfs/dbraw/zinc/65/91/00/555659100.db2.gz ZYRQBZXNODFXLN-UHFFFAOYSA-N 0 0 463.877 5.733 50 5 JKBARN Cc1ccc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc([N+](=O)[O-])cc4)c32)cc1 ZINC000013959842 555662610 /nfs/dbraw/zinc/66/26/10/555662610.db2.gz IOCOJZWSVBOBPD-UHFFFAOYSA-N 0 0 482.468 5.469 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl ZINC000013960185 555663594 /nfs/dbraw/zinc/66/35/94/555663594.db2.gz XASBPXBWNFZXBL-UHFFFAOYSA-N 0 0 486.768 5.617 50 5 JKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1C(=S)C(c2ccc(Cl)cc2Cl)=NC12CCCC2 ZINC000020152349 555669866 /nfs/dbraw/zinc/66/98/66/555669866.db2.gz ICMDVQNJUUAJDG-UHFFFAOYSA-N 0 0 482.776 6.098 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000020169397 555680147 /nfs/dbraw/zinc/68/01/47/555680147.db2.gz XHQXZQNNSOIKLI-HSZRJFAPSA-N 0 0 452.898 5.068 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN([C@H](c3nnc(-c4ccccc4)o3)c3ccccc3Cl)CC2)cc1 ZINC000020178187 555683679 /nfs/dbraw/zinc/68/36/79/555683679.db2.gz QHYONVAUFOPNML-QHCPKHFHSA-N 0 0 475.936 5.210 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN([C@@H](c3nnc(-c4ccccc4)o3)c3ccccc3Cl)CC2)cc1 ZINC000020178185 555683827 /nfs/dbraw/zinc/68/38/27/555683827.db2.gz QHYONVAUFOPNML-HSZRJFAPSA-N 0 0 475.936 5.210 50 5 JKBARN Cc1ccc(N2C(=O)c3n[nH]c(-c4ccc(Br)cc4)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020212912 555706599 /nfs/dbraw/zinc/70/65/99/555706599.db2.gz YYJFMEBTXGTUJU-QHCPKHFHSA-N 0 0 489.329 5.806 50 5 JKBARN Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N(C)Cc3cc([N+](=O)[O-])ccc3Cl)c12 ZINC000010904507 555746389 /nfs/dbraw/zinc/74/63/89/555746389.db2.gz DUBMTDJKTPHDCZ-UHFFFAOYSA-N 0 0 454.845 5.171 50 5 JKBARN CCOc1ccc(OCC)c(-c2csc(NC(=O)Cn3c4ccccc4c(=O)c4ccccc43)n2)c1 ZINC000011250908 555769830 /nfs/dbraw/zinc/76/98/30/555769830.db2.gz XMYRBUPUNUYVNO-UHFFFAOYSA-N 0 0 499.592 5.714 50 5 JKBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccccc3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020320849 555770532 /nfs/dbraw/zinc/77/05/32/555770532.db2.gz VWAWBQKYEWCZGA-UHFFFAOYSA-N 0 0 491.548 5.147 50 5 JKBARN Cc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000011614260 555790405 /nfs/dbraw/zinc/79/04/05/555790405.db2.gz LSGILRDBRWHJHI-GOSISDBHSA-N 0 0 467.890 5.178 50 5 JKBARN Cc1ccc(OCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)c([N+](=O)[O-])n1 ZINC000014357712 555797016 /nfs/dbraw/zinc/79/70/16/555797016.db2.gz PCFJBUIZKWKXOX-DEOSSOPVSA-N 0 0 466.497 5.208 50 5 JKBARN Cc1ccc(C(=O)Nc2nnc(SCc3ccc(Br)cc3)s2)cc1[N+](=O)[O-] ZINC000011667556 555798062 /nfs/dbraw/zinc/79/80/62/555798062.db2.gz QCASAILMCUBZTB-UHFFFAOYSA-N 0 0 465.354 5.062 50 5 JKBARN Cc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)c(C)n1C[C@H]1CCCO1 ZINC000014359355 555798493 /nfs/dbraw/zinc/79/84/93/555798493.db2.gz MDXGSLXTVZZZBX-HXUWFJFHSA-N 0 0 494.569 5.383 50 5 JKBARN CC(=O)Nc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(Cc3ccccc3)CC2)c1 ZINC000014361346 555799632 /nfs/dbraw/zinc/79/96/32/555799632.db2.gz VYPLRSSEWNZSJO-UHFFFAOYSA-N 0 0 472.545 5.265 50 5 JKBARN COc1ccccc1Cn1c2nc3ccccc3nc2c2c1nc(C)n(Cc1ccccc1Cl)c2=O ZINC000011691959 555800978 /nfs/dbraw/zinc/80/09/78/555800978.db2.gz VDQONVRXUOIJKS-UHFFFAOYSA-N 0 0 495.970 5.361 50 5 JKBARN O=C(Nc1ccc(-c2nc3ccc(-c4nc5ccccc5o4)cc3[nH]2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000020534039 555805937 /nfs/dbraw/zinc/80/59/37/555805937.db2.gz GLXBFPCFOJUPEQ-UHFFFAOYSA-N 0 0 475.464 6.199 50 5 JKBARN CCOc1cc(C(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)cc(OCC)c1OCC ZINC000011726694 555807614 /nfs/dbraw/zinc/80/76/14/555807614.db2.gz GAIVEVOFIJPQKU-UHFFFAOYSA-N 0 0 462.502 5.098 50 5 JKBARN Cc1c(C)n(Cc2ccc(F)cc2)c2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12 ZINC000020597579 555839418 /nfs/dbraw/zinc/83/94/18/555839418.db2.gz HSVQRKRSIHLLIN-UHFFFAOYSA-N 0 0 486.547 5.316 50 5 JKBARN Cc1c(OC(=O)CCCCCNC(=O)OCc2ccccc2)ccc2c3ccccc3c(=O)oc12 ZINC000011865701 555840842 /nfs/dbraw/zinc/84/08/42/555840842.db2.gz DKHAIEPCDMUFML-UHFFFAOYSA-N 0 0 473.525 5.647 50 5 JKBARN CCCCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2 ZINC000015015729 555856219 /nfs/dbraw/zinc/85/62/19/555856219.db2.gz WOWIMBVCLQTKSQ-NRFANRHFSA-N 0 0 485.953 5.437 50 5 JKBARN CCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)Nc1ccccc1-2 ZINC000015018378 555858955 /nfs/dbraw/zinc/85/89/55/555858955.db2.gz QSRHBZWIYGRXLF-JOCHJYFZSA-N 0 0 475.530 6.102 50 5 JKBARN O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Oc1cccnc1[N+](=O)[O-])c1ccccc1 ZINC000022027508 555864217 /nfs/dbraw/zinc/86/42/17/555864217.db2.gz CODDEKTWTWDHQS-KRWDZBQOSA-N 0 0 451.788 5.421 50 5 JKBARN O=C(Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000011916732 555867517 /nfs/dbraw/zinc/86/75/17/555867517.db2.gz JLNDWYQJFISSIK-UHFFFAOYSA-N 0 0 487.537 5.243 50 5 JKBARN CC[C@H](NS(=O)(=O)c1ccc2oc3cc([N+](=O)[O-])ccc3c2c1)c1cc(Cl)ccc1Cl ZINC000015083441 555873893 /nfs/dbraw/zinc/87/38/93/555873893.db2.gz YJUVBDDCIAUMGR-IBGZPJMESA-N 0 0 479.341 6.231 50 5 JKBARN COc1cc(-c2nc3ccc4ccccc4c3c3c2C(=O)c2ccccc2-3)ccc1OC(=O)C(C)C ZINC000022118382 555879460 /nfs/dbraw/zinc/87/94/60/555879460.db2.gz YDOCXXALXBQPDL-UHFFFAOYSA-N 0 0 473.528 6.836 50 5 JKBARN CCC[C@H]1Oc2ccc([N+](=O)[O-])cc2[C@@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 ZINC000015163099 555881459 /nfs/dbraw/zinc/88/14/59/555881459.db2.gz WUKIAZWOZZWQRN-WDYNHAJCSA-N 0 0 478.548 6.941 50 5 JKBARN COc1ccc2cc([C@H](C)c3nnc4c5nc(-c6ccccc6)cn5c5ccccc5n43)ccc2c1 ZINC000015224955 555886743 /nfs/dbraw/zinc/88/67/43/555886743.db2.gz QUMXMTQCPPAHGH-IBGZPJMESA-N 0 0 469.548 6.511 50 5 JKBARN O=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000012137265 555914399 /nfs/dbraw/zinc/91/43/99/555914399.db2.gz LZQLLFSENBPRGH-UHFFFAOYSA-N 0 0 462.742 5.227 50 5 JKBARN CCCCc1ccc(NC(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccccc2OC)cc1 ZINC000012311617 555949923 /nfs/dbraw/zinc/94/99/23/555949923.db2.gz YXTKSMAHQLYBJZ-UHFFFAOYSA-N 0 0 490.585 6.016 50 5 JKBARN C[C@@H](OC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1Cl ZINC000012311754 555950259 /nfs/dbraw/zinc/95/02/59/555950259.db2.gz ZBTOXHYMMPVMSD-CQSZACIVSA-N 0 0 480.348 5.322 50 5 JKBARN CC[C@H](C)c1ccccc1NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1OC ZINC000012312027 555950838 /nfs/dbraw/zinc/95/08/38/555950838.db2.gz ICIFRPJMLHQJTM-KRWDZBQOSA-N 0 0 490.585 6.187 50 5 JKBARN Cc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000015705122 555952782 /nfs/dbraw/zinc/95/27/82/555952782.db2.gz USYBJBBCJQNLQQ-UHFFFAOYSA-N 0 0 480.329 5.263 50 5 JKBARN CC1CCN(c2cc(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)c([N+](=O)[O-])cc2F)CC1 ZINC000015724115 555959817 /nfs/dbraw/zinc/95/98/17/555959817.db2.gz BBZRSXCNBUCCEX-UHFFFAOYSA-N 0 0 495.382 5.239 50 5 JKBARN O=C(NCCNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1SCc1ccc(F)cc1 ZINC000012375361 555962484 /nfs/dbraw/zinc/96/24/84/555962484.db2.gz VYRQCHHFZJUWER-UHFFFAOYSA-N 0 0 459.930 5.522 50 5 JKBARN O=C1C[C@@H](c2ccc(OCc3ccccc3Cl)cc2)c2c(n[nH]c2-c2cccc([N+](=O)[O-])c2)O1 ZINC000012375551 555962539 /nfs/dbraw/zinc/96/25/39/555962539.db2.gz QVNJXVVSSYROKR-FQEVSTJZSA-N 0 0 475.888 5.658 50 5 JKBARN O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Oc2ccc(C(=O)Nc3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000012375652 555962821 /nfs/dbraw/zinc/96/28/21/555962821.db2.gz VNUTUGKMKPXCIJ-UHFFFAOYSA-N 0 0 498.451 5.800 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nc(CSc3nnc(CCc4ccccc4)n3-c3ccccc3)cs2)cc1 ZINC000012376345 555963789 /nfs/dbraw/zinc/96/37/89/555963789.db2.gz TZYMMVLVVUWCFT-UHFFFAOYSA-N 0 0 499.621 6.377 50 5 JKBARN O=[N+]([O-])c1cc(Sc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)cc2nsnc21 ZINC000012376360 555963800 /nfs/dbraw/zinc/96/38/00/555963800.db2.gz WFJPMPNYOVTIKV-UHFFFAOYSA-N 0 0 485.554 5.286 50 5 JKBARN O=[N+]([O-])c1cccc(Cl)c1Oc1ccc(Cn2c(-c3ccccc3)nnc2-c2ccccc2)cc1 ZINC000012377059 555965011 /nfs/dbraw/zinc/96/50/11/555965011.db2.gz ZUGDWOPLVJVNSB-UHFFFAOYSA-N 0 0 482.927 7.014 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Br ZINC000015767947 555986492 /nfs/dbraw/zinc/98/64/92/555986492.db2.gz KPUOVCUOTVMYJT-OGMQXUJQSA-N 0 0 492.329 5.323 50 5 JKBARN O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000012494144 555989979 /nfs/dbraw/zinc/98/99/79/555989979.db2.gz OJVDRXAVHSVWEB-SDNWHVSQSA-N 0 0 493.510 5.143 50 5 JKBARN CC1(C)C[C@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)C1 ZINC000012500018 555991151 /nfs/dbraw/zinc/99/11/51/555991151.db2.gz DDZCMMMLWZRBQM-UUOWRZLLSA-N 0 0 498.540 5.031 50 5 JKBARN O=C(Oc1ccc([C@H]2Nc3ccccc3-c3nc4ccccc4n32)cc1)c1cccc([N+](=O)[O-])c1 ZINC000012523857 555993473 /nfs/dbraw/zinc/99/34/73/555993473.db2.gz PXANAOCCOZXCST-VWLOTQADSA-N 0 0 462.465 5.803 50 5 JKBARN CC(C)(C)c1ccc(CN(c2ccccc2F)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000012532351 556002738 /nfs/dbraw/zinc/00/27/38/556002738.db2.gz TWHZDPWHJXSCCL-UHFFFAOYSA-N 0 0 476.957 6.080 50 5 JKBARN C[C@@H]1CCCN(c2ccc(C(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)cc2[N+](=O)[O-])C1 ZINC000012532595 556003382 /nfs/dbraw/zinc/00/33/82/556003382.db2.gz DKZBKUMOUBVFED-QGZVFWFLSA-N 0 0 472.570 6.360 50 5 JKBARN CC(=O)N1N=C(c2cc(-c3ccccc3)nc3ccccc32)O[C@@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000015785683 556004779 /nfs/dbraw/zinc/00/47/79/556004779.db2.gz LREQZIOOABLFQO-RUZDIDTESA-N 0 0 472.888 5.703 50 5 JKBARN O=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000015821692 556010194 /nfs/dbraw/zinc/01/01/94/556010194.db2.gz LZASRHUWAOOBIS-UHFFFAOYSA-N 0 0 490.741 5.233 50 5 JKBARN Cc1ccc(-c2nc(CN3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)co2)c(C)c1 ZINC000012537315 556010318 /nfs/dbraw/zinc/01/03/18/556010318.db2.gz JAXLDYLZSLILTR-UHFFFAOYSA-N 0 0 460.456 5.208 50 5 JKBARN O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000012542517 556018103 /nfs/dbraw/zinc/01/81/03/556018103.db2.gz GKJPZPDNVSVMBW-UHFFFAOYSA-N 0 0 464.503 5.814 50 5 JKBARN Cc1cc(C(C)(C)C)cc(C)c1CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1 ZINC000012546467 556022268 /nfs/dbraw/zinc/02/22/68/556022268.db2.gz OLWAAEHARBRIAD-UHFFFAOYSA-N 0 0 463.578 7.279 50 5 JKBARN O=C(Oc1ccc2ccccc2c1CN1CCOCC1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000012546769 556023176 /nfs/dbraw/zinc/02/31/76/556023176.db2.gz GYBDFZSVUSJDCI-UHFFFAOYSA-N 0 0 489.572 5.180 50 5 JKBARN CCCCN(C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nc(-c2ccc(F)cc2)cs1 ZINC000012547113 556023770 /nfs/dbraw/zinc/02/37/70/556023770.db2.gz NKFJVQJYAVENKS-UHFFFAOYSA-N 0 0 482.581 6.295 50 5 JKBARN CCN(Cc1cccc(F)c1)C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012554984 556039883 /nfs/dbraw/zinc/03/98/83/556039883.db2.gz GSZOZAIUDKVKFL-UHFFFAOYSA-N 0 0 453.436 5.018 50 5 JKBARN O=C1c2ccccc2C(=CNc2ccc([N+](=O)[O-])cc2Br)C(=O)N1c1ccccc1F ZINC000012558870 556049012 /nfs/dbraw/zinc/04/90/12/556049012.db2.gz MQRADYWGNAFMKA-FOWTUZBSSA-N 0 0 482.265 5.136 50 5 JKBARN Cc1ccc(P(=NC(=O)c2ccc([N+](=O)[O-])cc2)(N2CCCCCC2)N2CCCCCC2)o1 ZINC000012559334 556050059 /nfs/dbraw/zinc/05/00/59/556050059.db2.gz NYTGLDYXLVPWIC-UHFFFAOYSA-N 0 0 472.526 5.745 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012560925 556053742 /nfs/dbraw/zinc/05/37/42/556053742.db2.gz LWUUQMYOPGRCAR-UHFFFAOYSA-N 0 0 498.904 5.479 50 5 JKBARN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2cccc(Oc3ccc(Cl)cc3)c2)NC(=O)N1 ZINC000012564456 556060371 /nfs/dbraw/zinc/06/03/71/556060371.db2.gz JIDAWNNTCFCXDX-JOCHJYFZSA-N 0 0 478.892 5.307 50 5 JKBARN Cc1c2c(c(C)n1-c1ccc(C)cc1)[P@](=O)(Nc1ccc([N+](=O)[O-])cc1)N(c1ccccc1)N=C2 ZINC000012564813 556061170 /nfs/dbraw/zinc/06/11/70/556061170.db2.gz XNRRYRMTRKLAGG-DHUJRADRSA-N 0 0 485.484 6.095 50 5 JKBARN Cc1ccc(NC(=O)[C@@H](OC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012564927 556061507 /nfs/dbraw/zinc/06/15/07/556061507.db2.gz ZLUZFZVQNQWYAA-QFIPXVFZSA-N 0 0 473.312 5.676 50 5 JKBARN O=C(C1CCCCC1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000015905907 556062914 /nfs/dbraw/zinc/06/29/14/556062914.db2.gz QMJKVBHARGQLNF-FFETZYIDSA-N 0 0 488.544 6.206 50 5 JKBARN Cc1cc(C)cc(-n2c(SCC(=O)Nc3cc(C)c(C)cc3[N+](=O)[O-])nc3ccccc3c2=O)c1 ZINC000015910532 556064279 /nfs/dbraw/zinc/06/42/79/556064279.db2.gz WVDYZQGJUSTXAW-UHFFFAOYSA-N 0 0 488.569 5.258 50 5 JKBARN O=C(O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000012566644 556064673 /nfs/dbraw/zinc/06/46/73/556064673.db2.gz LNHZIEBGCIYNSR-LJQANCHMSA-N 0 0 479.703 6.092 50 5 JKBARN O=C(O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000012566646 556064694 /nfs/dbraw/zinc/06/46/94/556064694.db2.gz LNHZIEBGCIYNSR-IBGZPJMESA-N 0 0 479.703 6.092 50 5 JKBARN COc1ccc(-n2c3ccccc3nc2S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000015911848 556065528 /nfs/dbraw/zinc/06/55/28/556065528.db2.gz SOLWLMXMNITFAA-OAHLLOKOSA-N 0 0 478.530 5.070 50 5 JKBARN CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c([N+](=O)[O-])c1 ZINC000015913111 556066138 /nfs/dbraw/zinc/06/61/38/556066138.db2.gz BWEMDGFJUGXZGU-UHFFFAOYSA-N 0 0 474.542 5.781 50 5 JKBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl)c1ccc(Cl)s1 ZINC000012578764 556077650 /nfs/dbraw/zinc/07/76/50/556077650.db2.gz NDLLXYAILNQFRQ-UHFFFAOYSA-N 0 0 465.314 5.615 50 5 JKBARN CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cccc([N+](=O)[O-])c4)o2)N3)C1 ZINC000015945198 556081331 /nfs/dbraw/zinc/08/13/31/556081331.db2.gz SCHQUSPABOHNEB-SZNDQCEHSA-N 0 0 451.548 5.921 50 5 JKBARN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCCC3)c2C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000015946704 556083309 /nfs/dbraw/zinc/08/33/09/556083309.db2.gz GDCXGKDJDKIXFS-INIZCTEOSA-N 0 0 484.622 5.094 50 5 JKBARN C[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cccc(OC(=O)c4ccc([N+](=O)[O-])cc4)c2)N3)C1 ZINC000015947493 556085508 /nfs/dbraw/zinc/08/55/08/556085508.db2.gz QYFSIEUQTKLWDM-ASSNKEHSSA-N 0 0 463.515 5.429 50 5 JKBARN Cn1ccnc1[C@@H](NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)c1ccccc1 ZINC000023774355 556087951 /nfs/dbraw/zinc/08/79/51/556087951.db2.gz PTJSSIYFHPIXKZ-QFIPXVFZSA-N 0 0 462.893 5.293 50 5 JKBARN CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)CCc1ccc(OC)cc1 ZINC000012599918 556089613 /nfs/dbraw/zinc/08/96/13/556089613.db2.gz PUCJEXKUGLPSSG-UHFFFAOYSA-N 0 0 454.504 5.080 50 5 JKBARN CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1oc2ccccc2c1C ZINC000012602592 556090669 /nfs/dbraw/zinc/09/06/69/556090669.db2.gz YXGLEINXTLYBTD-UHFFFAOYSA-N 0 0 450.472 5.807 50 5 JKBARN Cc1cc(NC(=O)COC(=O)[C@H](Sc2ccccc2)c2ccccc2)c([N+](=O)[O-])cc1C ZINC000012616962 556091326 /nfs/dbraw/zinc/09/13/26/556091326.db2.gz WENGPJWCWIUKFL-HSZRJFAPSA-N 0 0 450.516 5.227 50 5 JKBARN Cc1ccc([P@](/C=C2/N(C)c3ccccc3C2(C)C)(=Nc2cc([N+](=O)[O-])ccc2C)N(C)C)o1 ZINC000012633083 556093681 /nfs/dbraw/zinc/09/36/81/556093681.db2.gz JBFQPNFHSWSSTH-OUGSHTLUSA-N 0 0 478.533 6.708 50 5 JKBARN Nc1ccc(C(=O)O[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1[N+](=O)[O-] ZINC000012650078 556098022 /nfs/dbraw/zinc/09/80/22/556098022.db2.gz JQVOLJQDFGTYES-LJQANCHMSA-N 0 0 493.825 5.386 50 5 JKBARN COC(=O)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000015978176 556098222 /nfs/dbraw/zinc/09/82/22/556098222.db2.gz MKIJJPBNKCPPPY-UHFFFAOYSA-N 0 0 495.340 5.084 50 5 JKBARN Cc1ccc(NC(=O)[C@H](OC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000015981824 556100111 /nfs/dbraw/zinc/10/01/11/556100111.db2.gz AHNKZNMOTLBTGU-HHHXNRCGSA-N 0 0 480.520 5.958 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](OC(=O)c1cc2ccccc2cc1O)c1ccccc1 ZINC000012659965 556100476 /nfs/dbraw/zinc/10/04/76/556100476.db2.gz IEUAMGLSVXSMTG-QHCPKHFHSA-N 0 0 476.872 5.644 50 5 JKBARN O=C(OCc1cccc([N+](=O)[O-])c1)c1c2ccccc2nc2c1CCC/C2=C/c1cccs1 ZINC000012660416 556100649 /nfs/dbraw/zinc/10/06/49/556100649.db2.gz QXFYQPMQOXTBPF-SDXDJHTJSA-N 0 0 456.523 6.438 50 5 JKBARN CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N(C)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000012678542 556101713 /nfs/dbraw/zinc/10/17/13/556101713.db2.gz SQKTYSHUUMXKCM-QHCPKHFHSA-N 0 0 453.926 5.459 50 5 JKBARN CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)CCc1cccc(OC)c1 ZINC000012690782 556102019 /nfs/dbraw/zinc/10/20/19/556102019.db2.gz XUOZIGFTRQKRER-UHFFFAOYSA-N 0 0 454.504 5.080 50 5 JKBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cc(-c2ccc(F)cc2)nc2ccccc21 ZINC000012684298 556102093 /nfs/dbraw/zinc/10/20/93/556102093.db2.gz OAFDCERHFWSIAB-UHFFFAOYSA-N 0 0 460.417 5.173 50 5 JKBARN C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000012819593 556115618 /nfs/dbraw/zinc/11/56/18/556115618.db2.gz CHUGAMPOSJZOCP-CYBMUJFWSA-N 0 0 481.862 5.200 50 5 JKBARN CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000016028757 556116619 /nfs/dbraw/zinc/11/66/19/556116619.db2.gz OFFNGASDRBRMOD-XDHUDOTRSA-N 0 0 459.498 5.193 50 5 JKBARN O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000012858871 556118665 /nfs/dbraw/zinc/11/86/65/556118665.db2.gz KDOIDQWIPVDMDR-UHFFFAOYSA-N 0 0 456.593 5.138 50 5 JKBARN CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3ccc(OC)cc3c(=O)oc2c1C ZINC000016042569 556122147 /nfs/dbraw/zinc/12/21/47/556122147.db2.gz ZITYTRBUWDXMEU-LHSJRXKWSA-N 0 0 469.534 5.108 50 5 JKBARN C[C@@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1)C12CC3CC(CC(C3)C1)C2 ZINC000016043479 556122751 /nfs/dbraw/zinc/12/27/51/556122751.db2.gz UTQXNBDPIDAIPX-IHAPDJFTSA-N 0 0 494.613 5.624 50 5 JKBARN COc1ccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2[C@H]2CCCC[C@H]2C)cc1 ZINC000016044625 556124972 /nfs/dbraw/zinc/12/49/72/556124972.db2.gz KCWISLVOINIEGB-IERDGZPVSA-N 0 0 466.563 5.588 50 5 JKBARN O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000016116056 556126954 /nfs/dbraw/zinc/12/69/54/556126954.db2.gz UHNAAARFUVVXGS-UHFFFAOYSA-N 0 0 475.913 7.037 50 5 JKBARN Cc1cc2nc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)oc2cc1C ZINC000016284209 556132739 /nfs/dbraw/zinc/13/27/39/556132739.db2.gz MYRNMESGYYFCRP-UHFFFAOYSA-N 0 0 472.501 5.109 50 5 JKBARN COc1ccccc1[C@@H]1[C@@H](C(=O)Nc2cc([N+](=O)[O-])c(F)cc2F)CCC(=O)N1c1ccc(C)cc1 ZINC000012925836 556144070 /nfs/dbraw/zinc/14/40/70/556144070.db2.gz YWMBFDMJCZFNFD-AVRWGWEMSA-N 0 0 495.482 5.313 50 5 JKBARN O=[N+]([O-])c1cc(CSc2c(Cl)cccc2Cl)ccc1Sc1ccc(Cl)cc1 ZINC000012956209 556161568 /nfs/dbraw/zinc/16/15/68/556161568.db2.gz FOCCQIXTZWKCFV-UHFFFAOYSA-N 0 0 456.803 7.999 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=S)Nc1ccc([N+](=O)[O-])cc1)CC2 ZINC000016944087 556181866 /nfs/dbraw/zinc/18/18/66/556181866.db2.gz XFBCKCKADSWKJP-QFIPXVFZSA-N 0 0 497.548 5.126 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)CCC1CCCCC1)CC2 ZINC000016943916 556181978 /nfs/dbraw/zinc/18/19/78/556181978.db2.gz LCXNYKRYAOZNCF-DEOSSOPVSA-N 0 0 482.577 5.477 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])o1)N1CCC(c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1 ZINC000025146921 556185570 /nfs/dbraw/zinc/18/55/70/556185570.db2.gz MPDHOEKNGWHUMA-UHFFFAOYSA-N 0 0 497.473 6.229 50 5 JKBARN O=[N+]([O-])c1ccc2nc(SCc3csc(-c4ccc(C(F)(F)F)cc4)n3)sc2c1 ZINC000025149477 556189329 /nfs/dbraw/zinc/18/93/29/556189329.db2.gz IXSQJQHPLNVMNM-UHFFFAOYSA-N 0 0 453.492 6.639 50 5 JKBARN C[C@H](OC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000013015564 556207131 /nfs/dbraw/zinc/20/71/31/556207131.db2.gz CFVHHRFOOZYTGF-AVOUXACISA-N 0 0 485.027 5.121 50 5 JKBARN N=C1S/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)C(=O)N1c1nccs1 ZINC000013017241 556209309 /nfs/dbraw/zinc/20/93/09/556209309.db2.gz ZDWDQLSNCDQUGM-OTHHCBNDSA-N 0 0 472.935 5.339 50 5 JKBARN CCOc1ccc(NC(=O)COC(=O)c2ccccc2NCCC2=CCCCC2)c([N+](=O)[O-])c1 ZINC000025387848 556211230 /nfs/dbraw/zinc/21/12/30/556211230.db2.gz ZOBUHSSOLYDFKK-UHFFFAOYSA-N 0 0 467.522 5.091 50 5 JKBARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000025390841 556212183 /nfs/dbraw/zinc/21/21/83/556212183.db2.gz BLDDJOLQOIASCA-RVDMUPIBSA-N 0 0 485.496 5.221 50 5 JKBARN CCNc1ccc(C(=O)OCC(=O)c2c3ccccc3n(C)c2-c2ccccc2)cc1[N+](=O)[O-] ZINC000025395706 556213007 /nfs/dbraw/zinc/21/30/07/556213007.db2.gz RMCIONPEDQTFPG-UHFFFAOYSA-N 0 0 457.486 5.225 50 5 JKBARN CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1 ZINC000025397079 556213289 /nfs/dbraw/zinc/21/32/89/556213289.db2.gz AXNGQJYYUHOPLR-UHFFFAOYSA-N 0 0 475.545 5.191 50 5 JKBARN O=C(COC(=O)c1ccc([N+](=O)[O-])s1)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 ZINC000025397419 556213370 /nfs/dbraw/zinc/21/33/70/556213370.db2.gz ASNFGNMFXZZCLG-JOCHJYFZSA-N 0 0 485.521 5.344 50 5 JKBARN O=C(/C=C/c1ccccc1[N+](=O)[O-])OCc1ccc(COC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1 ZINC000025424835 556215060 /nfs/dbraw/zinc/21/50/60/556215060.db2.gz JLORYOFCSZFXEX-WXUKJITCSA-N 0 0 488.452 5.016 50 5 JKBARN COc1ccc(C2=C(c3ccccc3[N+](=O)[O-])NC(c3ccc([N+](=O)[O-])cc3)=NS2)c(C)c1 ZINC000025560539 556221251 /nfs/dbraw/zinc/22/12/51/556221251.db2.gz MMRFNKIROOHMPU-UHFFFAOYSA-N 0 0 462.487 5.344 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000025577571 556223756 /nfs/dbraw/zinc/22/37/56/556223756.db2.gz XLPSVOPLKSHQQR-RSXGOPAZSA-N 0 0 490.346 7.297 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@]3(C)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000025869094 556237960 /nfs/dbraw/zinc/23/79/60/556237960.db2.gz NYAKAOJNXFAKHP-UPVQGACJSA-N 0 0 494.345 5.782 50 5 JKBARN Cc1ccc(SCCNC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000013040905 556245116 /nfs/dbraw/zinc/24/51/16/556245116.db2.gz GIEDKCTZQWZHBB-UHFFFAOYSA-N 0 0 469.950 5.331 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 ZINC000017265326 556248423 /nfs/dbraw/zinc/24/84/23/556248423.db2.gz KVACZBGSJDFHSI-IFMALSPDSA-N 0 0 484.737 6.253 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)NCc1ccccc1Cl ZINC000013068338 556264391 /nfs/dbraw/zinc/26/43/91/556264391.db2.gz POWMPGUQZKLDDT-UHFFFAOYSA-N 0 0 482.949 5.004 50 5 JKBARN CCn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nc2scc(-c3ccccc3)c2c1=O ZINC000013068229 556264482 /nfs/dbraw/zinc/26/44/82/556264482.db2.gz OQKCPKSUAZCDKV-UHFFFAOYSA-N 0 0 496.613 6.697 50 5 JKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1c2ccccc2N=C(c2ccccc2)C[C@H]1c1ccccc1 ZINC000026894771 556265553 /nfs/dbraw/zinc/26/55/53/556265553.db2.gz GVIPCXFIZWZVDK-SANMLTNESA-N 0 0 481.939 7.161 50 5 JKBARN COc1ccc(-c2nc(NC(=O)c3ccc(N4CCCCCC4)c([N+](=O)[O-])c3)sc2C)cc1 ZINC000013070915 556268749 /nfs/dbraw/zinc/26/87/49/556268749.db2.gz BWVVUQUGUYPARD-UHFFFAOYSA-N 0 0 466.563 5.668 50 5 JKBARN COc1cccc(N(C(=O)c2ccc(OC(C)C)cc2)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000013071884 556270352 /nfs/dbraw/zinc/27/03/52/556270352.db2.gz SIFAJHXEGOTCPW-UHFFFAOYSA-N 0 0 489.553 6.493 50 5 JKBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)NCc1ccc(Cl)cc1 ZINC000013075052 556276065 /nfs/dbraw/zinc/27/60/65/556276065.db2.gz JGBYSMJRMXYQGJ-UHFFFAOYSA-N 0 0 470.913 5.135 50 5 JKBARN COc1ccc(-c2csc(NC(=O)c3ccc(N4CCCCCC4)c([N+](=O)[O-])c3)n2)cc1 ZINC000013075603 556277073 /nfs/dbraw/zinc/27/70/73/556277073.db2.gz DVXOFPRZZOVSQK-UHFFFAOYSA-N 0 0 452.536 5.360 50 5 JKBARN Cc1cccc(C(=O)Nc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Br)cc2)c1 ZINC000027500872 556281796 /nfs/dbraw/zinc/28/17/96/556281796.db2.gz SXJJMBJSLINXBL-UHFFFAOYSA-N 0 0 454.280 5.170 50 5 JKBARN Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)cc1[N+](=O)[O-] ZINC000027519564 556282712 /nfs/dbraw/zinc/28/27/12/556282712.db2.gz MEUKVEJHIVGXBW-UHFFFAOYSA-N 0 0 487.255 6.179 50 5 JKBARN CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3n2)cc1 ZINC000027520291 556283341 /nfs/dbraw/zinc/28/33/41/556283341.db2.gz APSVHULWVQWPML-UHFFFAOYSA-N 0 0 469.457 5.240 50 5 JKBARN O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000027521277 556284224 /nfs/dbraw/zinc/28/42/24/556284224.db2.gz QSQSITHWEDKMEL-UHFFFAOYSA-N 0 0 459.683 5.494 50 5 JKBARN COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2cc(C)cc(C)c2)c(Cl)c1 ZINC000027521512 556284499 /nfs/dbraw/zinc/28/44/99/556284499.db2.gz FVDPYMJCRXEJHV-YDZHTSKRSA-N 0 0 479.920 5.283 50 5 JKBARN O=C(Nc1ccc(F)c(Cl)c1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl ZINC000027521561 556284703 /nfs/dbraw/zinc/28/47/03/556284703.db2.gz RRHXHFZJIYZUCN-RGVLZGJSSA-N 0 0 474.275 5.450 50 5 JKBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Cl)cc2)c(Cl)c1 ZINC000027521572 556284725 /nfs/dbraw/zinc/28/47/25/556284725.db2.gz OBHGFMJDPLGENI-CIAFOILYSA-N 0 0 486.311 5.320 50 5 JKBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(C)c(F)c2)c(Cl)c1 ZINC000027521582 556284790 /nfs/dbraw/zinc/28/47/90/556284790.db2.gz HDLKGWQFPKZMEY-SSDVNMTOSA-N 0 0 483.883 5.114 50 5 JKBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000027521913 556285046 /nfs/dbraw/zinc/28/50/46/556285046.db2.gz KBCDSMXHUBBWRV-JMIUGGIZSA-N 0 0 486.311 5.320 50 5 JKBARN Cc1cccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2cc(Cl)ccc2Cl)c1 ZINC000027521845 556285057 /nfs/dbraw/zinc/28/50/57/556285057.db2.gz RDJBTGLHJXPFKV-MTJSOVHGSA-N 0 0 470.312 5.620 50 5 JKBARN Cc1cccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000027521851 556285124 /nfs/dbraw/zinc/28/51/24/556285124.db2.gz HFPOWVZYSPXCDY-MTJSOVHGSA-N 0 0 470.312 5.620 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1F ZINC000027522061 556285376 /nfs/dbraw/zinc/28/53/76/556285376.db2.gz JBDCXBADSOSZBH-FBHDLOMBSA-N 0 0 498.854 5.014 50 5 JKBARN O=C(Nc1cc(Cl)ccc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Cl)c1 ZINC000027522025 556285412 /nfs/dbraw/zinc/28/54/12/556285412.db2.gz MWUNBKSMUDAJME-JMIUGGIZSA-N 0 0 490.730 5.965 50 5 JKBARN O=C(Nc1cc(Cl)ccc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1F ZINC000027522085 556285696 /nfs/dbraw/zinc/28/56/96/556285696.db2.gz IKVWTOVHMWTXEL-JAIQZWGSSA-N 0 0 474.275 5.450 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)C2CCCCC2)c(Br)c1 ZINC000027522290 556286113 /nfs/dbraw/zinc/28/61/13/556286113.db2.gz FKBFVKFEXBNQLQ-STZFKDTASA-N 0 0 486.366 5.342 50 5 JKBARN O=C(Nc1ccc(NC(=O)c2ccccc2)c(Br)c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000027522700 556286629 /nfs/dbraw/zinc/28/66/29/556286629.db2.gz LRUZJJRILAZAKF-UHFFFAOYSA-N 0 0 474.698 5.515 50 5 JKBARN CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(F)cc2F)cc1 ZINC000027522760 556286676 /nfs/dbraw/zinc/28/66/76/556286676.db2.gz JBUFRSQMVZBVPF-UCQKPKSFSA-N 0 0 479.483 5.580 50 5 JKBARN O=[N+]([O-])c1cccc(Oc2nc(Cc3ccc(Cl)cc3)nc3scc(-c4ccc(F)cc4)c32)c1 ZINC000013095875 556288962 /nfs/dbraw/zinc/28/89/62/556288962.db2.gz NFYYGNRYAFBJLV-UHFFFAOYSA-N 0 0 491.931 7.442 50 5 JKBARN O=C(NC[C@@H]1COc2ccccc2O1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013095835 556289033 /nfs/dbraw/zinc/28/90/33/556289033.db2.gz BTVRYRAFEHTSAF-OAHLLOKOSA-N 0 0 490.459 5.335 50 5 JKBARN Cc1cc2nc3s/c(=C/c4ccc(-c5cc(Cl)c(C)cc5[N+](=O)[O-])o4)c(=O)n3c2cc1C ZINC000027527784 556289575 /nfs/dbraw/zinc/28/95/75/556289575.db2.gz YNWZLXAREVMSKT-ZVBGSRNCSA-N 0 0 465.918 5.204 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)N[C@H](C)c1ccc(F)cc1 ZINC000013096956 556292329 /nfs/dbraw/zinc/29/23/29/556292329.db2.gz GGIPUPOMWXLOCU-OAHLLOKOSA-N 0 0 480.521 5.051 50 5 JKBARN O=[N+]([O-])c1cc(Nc2nc(-c3ccccc3F)nc3ccccc32)cc(Oc2ccc(F)cc2F)c1 ZINC000027534336 556293921 /nfs/dbraw/zinc/29/39/21/556293921.db2.gz MDHRSWSROAUSOX-UHFFFAOYSA-N 0 0 488.425 7.158 50 5 JKBARN Cc1cccc(NC(=O)c2ccccc2Nc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000027548657 556295518 /nfs/dbraw/zinc/29/55/18/556295518.db2.gz WGJQRDRGSJWTNE-UHFFFAOYSA-N 0 0 479.436 5.193 50 5 JKBARN CC(C)(C)c1ccc(OCc2ccc(C(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2)cc1 ZINC000013098592 556297761 /nfs/dbraw/zinc/29/77/61/556297761.db2.gz QHRPUBCAORVLBX-UHFFFAOYSA-N 0 0 487.512 5.878 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)sc2c1CCC2 ZINC000013109364 556307772 /nfs/dbraw/zinc/30/77/72/556307772.db2.gz GYCCHNNKDYIRHV-UHFFFAOYSA-N 0 0 486.546 5.864 50 5 JKBARN O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000013109706 556309381 /nfs/dbraw/zinc/30/93/81/556309381.db2.gz KKAFBNJHJLNQHN-UHFFFAOYSA-N 0 0 497.939 5.425 50 5 JKBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1)c1c[nH]c2ccccc21 ZINC000013109909 556309973 /nfs/dbraw/zinc/30/99/73/556309973.db2.gz GEIYEVLQMWICMM-UHFFFAOYSA-N 0 0 466.902 5.920 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000018208056 556310222 /nfs/dbraw/zinc/31/02/22/556310222.db2.gz SRLUQNQQGCXAOS-DSNGMDLFSA-N 0 0 499.910 5.453 50 5 JKBARN COc1ccc(NC(=O)COc2ccc(/C=C/c3nc4cc([N+](=O)[O-])ccc4s3)cc2OC)cc1 ZINC000013112364 556313443 /nfs/dbraw/zinc/31/34/43/556313443.db2.gz KIEVDCMTSJCZDB-UUILKARUSA-N 0 0 491.525 5.410 50 5 JKBARN C[C@H]1CCCN(c2ccc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)cc2[N+](=O)[O-])C1 ZINC000013112668 556314684 /nfs/dbraw/zinc/31/46/84/556314684.db2.gz ODURNVAPHCSKRP-SFHVURJKSA-N 0 0 474.565 5.068 50 5 JKBARN C[C@@H]1CCCN(c2ccc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)cc2[N+](=O)[O-])C1 ZINC000013112667 556314695 /nfs/dbraw/zinc/31/46/95/556314695.db2.gz ODURNVAPHCSKRP-GOSISDBHSA-N 0 0 474.565 5.068 50 5 JKBARN C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000013121448 556337514 /nfs/dbraw/zinc/33/75/14/556337514.db2.gz UTJCESONQOYHAB-SECBINFHSA-N 0 0 490.385 5.695 50 5 JKBARN O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000013121617 556338733 /nfs/dbraw/zinc/33/87/33/556338733.db2.gz RMWDRDKDESDPHC-UHFFFAOYSA-N 0 0 455.518 5.771 50 5 JKBARN O=[N+]([O-])c1ccc(COc2ccccc2C2N(Cc3ccccc3)CCCN2Cc2ccccc2)cc1 ZINC000019333507 556342470 /nfs/dbraw/zinc/34/24/70/556342470.db2.gz CXDJFWRWJVWXTK-UHFFFAOYSA-N 0 0 493.607 6.581 50 5 JKBARN CC(C)Cn1c(S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1ccccc1F ZINC000013128117 556346228 /nfs/dbraw/zinc/34/62/28/556346228.db2.gz RTDASVMPJYMRLZ-AWEZNQCLSA-N 0 0 468.514 5.552 50 5 JKBARN C[C@@H](OC(=O)c1c2ccccc2nc2c1C[C@H](C(C)(C)C)CC2)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000013129560 556353098 /nfs/dbraw/zinc/35/30/98/556353098.db2.gz NDQUMBDKEWLPHN-IAGOWNOFSA-N 0 0 475.545 5.478 50 5 JKBARN CCCn1c(C)cc(-c2csc(NC(=O)[C@H](C)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n2)c1C ZINC000013130482 556355867 /nfs/dbraw/zinc/35/58/67/556355867.db2.gz OLRBKVGMBPTTIS-ZDUSSCGKSA-N 0 0 495.527 6.005 50 5 JKBARN O=[N+]([O-])c1cccc(-c2nnc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)o2)c1 ZINC000013130488 556355874 /nfs/dbraw/zinc/35/58/74/556355874.db2.gz IBFOPUPITYVYAA-UHFFFAOYSA-N 0 0 484.925 5.096 50 5 JKBARN C[C@H](OC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000013131071 556356856 /nfs/dbraw/zinc/35/68/56/556356856.db2.gz FJSSRNQXJVQSDB-INIZCTEOSA-N 0 0 463.515 5.158 50 5 JKBARN Cc1nn(Cc2c(Cl)cccc2Cl)c2sc(-c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc12 ZINC000013131496 556357461 /nfs/dbraw/zinc/35/74/61/556357461.db2.gz XSAQABQUWXENQA-UHFFFAOYSA-N 0 0 486.340 6.387 50 5 JKBARN O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000013133656 556359534 /nfs/dbraw/zinc/35/95/34/556359534.db2.gz KVHQJURXMYPPGM-UHFFFAOYSA-N 0 0 486.572 5.200 50 5 JKBARN C[C@H](Sc1nc(-c2cccc([N+](=O)[O-])c2)c[nH]1)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000030835617 556375441 /nfs/dbraw/zinc/37/54/41/556375441.db2.gz GFKRQAWRMPOBFR-KRWDZBQOSA-N 0 0 458.543 5.371 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N[C@H](c1cc2ccccc2o1)c1ccccc1 ZINC000032888515 556523248 /nfs/dbraw/zinc/52/32/48/556523248.db2.gz SHHJSULONPRKRY-LJAQVGFWSA-N 0 0 458.517 5.807 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2nc(-c3cccc(Cl)c3)nc2N1 ZINC000032912764 556537202 /nfs/dbraw/zinc/53/72/02/556537202.db2.gz RTYRNMJMMLZFJO-JOCHJYFZSA-N 0 0 486.919 5.434 50 5 JKBARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000008683168 562951730 /nfs/dbraw/zinc/95/17/30/562951730.db2.gz ZNSBRMJPBHTYBL-XMMPIXPASA-N 0 0 489.919 5.273 50 5 aggregator JKBARN O=C(c1ccccc1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000038190324 563133110 /nfs/dbraw/zinc/13/31/10/563133110.db2.gz XBOBHRFVHCOBMV-HBSZIVNGSA-N 0 0 482.496 5.940 50 5 JKBARN CCOc1ccc(CSc2ncnc(SCc3cccc(OCC)c3)c2[N+](=O)[O-])cc1 ZINC000008431494 569589481 /nfs/dbraw/zinc/58/94/81/569589481.db2.gz IBARYNDLHMMDSB-UHFFFAOYSA-N 0 0 457.577 5.767 50 5 JKBARN CCOC(=O)c1c2c(sc1NC(=O)c1nn(C34CC5CC(CC(C5)C3)C4)cc1[N+](=O)[O-])CCCC2 ZINC000008454504 569591511 /nfs/dbraw/zinc/59/15/11/569591511.db2.gz JMILFSDIMJDRQV-UHFFFAOYSA-N 0 0 498.605 5.086 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)n1 ZINC000008455450 569591714 /nfs/dbraw/zinc/59/17/14/569591714.db2.gz WZHHHDJSUCNATG-YWRSKKKCSA-N 0 0 455.518 5.248 50 5 JKBARN O=C(COc1ccc2[nH]c3ccccc3c(=O)c2c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000008718223 569596882 /nfs/dbraw/zinc/59/68/82/569596882.db2.gz UMYBPAXPBNWNEW-UHFFFAOYSA-N 0 0 480.364 5.736 50 5 JKBARN Cc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3cc(Cl)ccc3n2)cc1 ZINC000008721557 569598572 /nfs/dbraw/zinc/59/85/72/569598572.db2.gz GXCBOMIKVVSRLE-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN CCOc1cc([C@@H]2Nc3sc(C)c(C)c3C(=O)N2)ccc1OC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000008721973 569598647 /nfs/dbraw/zinc/59/86/47/569598647.db2.gz WZGULNMMYNMXHW-NRFANRHFSA-N 0 0 481.530 5.054 50 5 JKBARN CC[C@@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000008722230 569598893 /nfs/dbraw/zinc/59/88/93/569598893.db2.gz PNUOHZZYYZHDBV-OTGIAGGSSA-N 0 0 476.938 5.671 50 5 JKBARN CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54 ZINC000059019812 569602285 /nfs/dbraw/zinc/60/22/85/569602285.db2.gz BFTIPCRZWILUIY-UHFFFAOYSA-N 0 0 476.748 10.927 50 5 JKBARN O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1 ZINC000062566664 569611169 /nfs/dbraw/zinc/61/11/69/569611169.db2.gz JWTXBSSDXDJHTE-UHFFFAOYSA-N 0 0 485.466 5.151 50 5 JKBARN CCOC(=O)c1c(NC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000033586990 569628253 /nfs/dbraw/zinc/62/82/53/569628253.db2.gz LNQPKZNTJDGZCR-RQPMMQJISA-N 0 0 456.564 5.636 50 5 JKBARN CCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)/C=C\c1cccc([N+](=O)[O-])c1 ZINC000033686617 569630836 /nfs/dbraw/zinc/63/08/36/569630836.db2.gz CLLYPENKIYHBNM-KHPPLWFESA-N 0 0 470.934 6.195 50 5 JKBARN O=C(c1ccc(F)cc1)N(c1ccc(F)cc1)C1CCN(Cc2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000034683499 569644258 /nfs/dbraw/zinc/64/42/58/569644258.db2.gz ULCCUDZMWAIPNF-UHFFFAOYSA-N 0 0 485.918 5.838 50 5 JKBARN Cc1ccc(N(C(=O)c2ccccc2)C2CCN(Cc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1F ZINC000034683633 569644437 /nfs/dbraw/zinc/64/44/37/569644437.db2.gz IMDLTYHYOBKJFU-UHFFFAOYSA-N 0 0 481.955 6.007 50 5 JKBARN COc1cccc(N(C(=O)c2ccc(C)cc2)C2CCN(Cc3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000034683611 569644504 /nfs/dbraw/zinc/64/45/04/569644504.db2.gz ZQPUKVYQAHXAGM-UHFFFAOYSA-N 0 0 493.991 5.877 50 5 JKBARN Cc1ccc(C(=O)Nc2ccc(N3CCCN([C@H](C)c4ccccc4)C3=O)cc2)cc1[N+](=O)[O-] ZINC000034734149 569653602 /nfs/dbraw/zinc/65/36/02/569653602.db2.gz QYQPJINNRILNNT-LJQANCHMSA-N 0 0 458.518 5.549 50 5 JKBARN Cc1ccc(C(=O)Nc2ccc(N3CCCN(Cc4ccc(F)c(F)c4)C3=O)cc2)cc1[N+](=O)[O-] ZINC000034734028 569653633 /nfs/dbraw/zinc/65/36/33/569653633.db2.gz PCSIIDWGXYMIIE-UHFFFAOYSA-N 0 0 480.471 5.266 50 5 JKBARN Cc1ccc(C(=O)Nc2ccc(N3CCCN([C@@H](C)c4ccccc4)C3=O)cc2)cc1[N+](=O)[O-] ZINC000034734146 569653654 /nfs/dbraw/zinc/65/36/54/569653654.db2.gz QYQPJINNRILNNT-IBGZPJMESA-N 0 0 458.518 5.549 50 5 JKBARN Cc1ccc(C(=O)Nc2ccccc2N2CCCN(Cc3ccc(F)c(F)c3)C2=O)cc1[N+](=O)[O-] ZINC000034735074 569653735 /nfs/dbraw/zinc/65/37/35/569653735.db2.gz HTUGURIMRKKXRX-UHFFFAOYSA-N 0 0 480.471 5.266 50 5 JKBARN Cc1cccc(Oc2nc(N(C)Cc3ccccc3)nc3c2CN(Cc2ccc([N+](=O)[O-])cc2)CC3)c1 ZINC000034755662 569656044 /nfs/dbraw/zinc/65/60/44/569656044.db2.gz RCHVAKDONHDSEX-UHFFFAOYSA-N 0 0 495.583 5.680 50 5 JKBARN CC(C)Oc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000034780363 569659142 /nfs/dbraw/zinc/65/91/42/569659142.db2.gz RFNKJMNAAWPDRH-UHFFFAOYSA-N 0 0 461.453 5.021 50 5 JKBARN CCCc1ccccc1N1C(=O)CS[C@@H]1c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000034796980 569660956 /nfs/dbraw/zinc/66/09/56/569660956.db2.gz UYQIFQIZXOMCBU-RUZDIDTESA-N 0 0 461.543 5.578 50 5 JKBARN Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1ccc(N2C[C@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000034800051 569661082 /nfs/dbraw/zinc/66/10/82/569661082.db2.gz KNWXHOQDXDCSDW-SOLBZPMBSA-N 0 0 463.534 5.295 50 5 JKBARN CC[C@H](C)N(CC(=O)N(Cc1sccc1C)Cc1ccc(F)cc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034897318 569669711 /nfs/dbraw/zinc/66/97/11/569669711.db2.gz CDCAPVUJSAAPBS-IBGZPJMESA-N 0 0 497.592 5.574 50 5 JKBARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1 ZINC000034911083 569671499 /nfs/dbraw/zinc/67/14/99/569671499.db2.gz GKEQRHWSTFCITR-UHFFFAOYSA-N 0 0 485.283 6.305 50 5 JKBARN COc1cc(C(=O)Nc2ccccc2NC(=O)NC(C)C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000069628588 569693505 /nfs/dbraw/zinc/69/35/05/569693505.db2.gz LXYZMUMWNWBBEI-UHFFFAOYSA-N 0 0 498.923 5.831 50 5 JKBARN O=C(Cc1csc(Cc2cccc(Cl)c2)n1)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F ZINC000069643581 569693538 /nfs/dbraw/zinc/69/35/38/569693538.db2.gz DALVAXOWCVIFLV-UHFFFAOYSA-N 0 0 483.899 5.429 50 5 JKBARN O=c1[nH]n(C2CCCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3cccc4cccnc43)c12 ZINC000079189073 569706995 /nfs/dbraw/zinc/70/69/95/569706995.db2.gz JINSVRSDFBOZAD-UHFFFAOYSA-N 0 0 478.552 6.830 50 5 biogenic JKBARN CC(C)c1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCCC2)cc1 ZINC000079188364 569707063 /nfs/dbraw/zinc/70/70/63/569707063.db2.gz GWVSQTZBMCFBNT-UHFFFAOYSA-N 0 0 469.585 7.405 50 5 biogenic JKBARN COC(=O)c1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCC2)cc1 ZINC000079189695 569707101 /nfs/dbraw/zinc/70/71/01/569707101.db2.gz XVPIQIMKXHCUCB-UHFFFAOYSA-N 0 0 471.513 5.679 50 5 biogenic JKBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCC2)cc(OC)c1O ZINC000079191732 569707193 /nfs/dbraw/zinc/70/71/93/569707193.db2.gz RPPXYJPJLWFFOH-UHFFFAOYSA-N 0 0 489.528 5.615 50 5 biogenic JKBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCC2)cc(OC)c1O ZINC000079194018 569707266 /nfs/dbraw/zinc/70/72/66/569707266.db2.gz DDKMOQFTYOPWCH-UHFFFAOYSA-N 0 0 475.501 5.225 50 5 biogenic JKBARN O=c1[nH]n(C2CCCCCCC2)c2nc3c4ccc(O)cc4oc3c(C3=Cc4ccccc4OC3)c12 ZINC000079464936 569707473 /nfs/dbraw/zinc/70/74/73/569707473.db2.gz QMFVRKIOALWTJT-UHFFFAOYSA-N 0 0 481.552 6.960 50 5 JKBARN COC(=O)c1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCC2)cc1 ZINC000079491307 569707542 /nfs/dbraw/zinc/70/75/42/569707542.db2.gz QEMKQMWWBRPKAD-UHFFFAOYSA-N 0 0 457.486 5.701 50 5 JKBARN CC[C@@H](C)N(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000035773558 569710790 /nfs/dbraw/zinc/71/07/90/569710790.db2.gz ARNWXYLBUOZTGS-LJQANCHMSA-N 0 0 497.592 5.574 50 5 JKBARN Cc1ccc(-c2nc(OC(C)C)nn2-c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1 ZINC000035777704 569711064 /nfs/dbraw/zinc/71/10/64/569711064.db2.gz ATVHVQIPWOYOCR-UHFFFAOYSA-N 0 0 491.935 5.844 50 5 JKBARN Cc1ccc(-c2nc(OC(C)C)nn2-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000035777677 569711094 /nfs/dbraw/zinc/71/10/94/569711094.db2.gz BXTXZZRZFQRNME-UHFFFAOYSA-N 0 0 457.490 5.190 50 5 JKBARN Cc1ccc(-c2nc(OC(C)C)nn2-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000035777674 569711107 /nfs/dbraw/zinc/71/11/07/569711107.db2.gz LNXVGLQYPFSJEF-UHFFFAOYSA-N 0 0 457.490 5.190 50 5 JKBARN CCCCn1c2cc3c(cc2c(=O)c2c(C)cc(C)cc21)n(CCCC)c1cc(C)cc(C)c1c3=O ZINC000087489388 569717847 /nfs/dbraw/zinc/71/78/47/569717847.db2.gz RVSPZYKDKQUWTO-UHFFFAOYSA-N 0 0 480.652 7.457 50 5 JKBARN COc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)n2-c2ccccc2)cc1 ZINC000089455398 569718528 /nfs/dbraw/zinc/71/85/28/569718528.db2.gz MTRFBSARNCMARN-UHFFFAOYSA-N 0 0 476.514 5.010 50 5 JKBARN CC[C@@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872560 569719457 /nfs/dbraw/zinc/71/94/57/569719457.db2.gz CSUOOUBIWZGCLX-DVECYGJZSA-N 0 0 473.548 6.174 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)N1CCCC1 ZINC000035872568 569719466 /nfs/dbraw/zinc/71/94/66/569719466.db2.gz SHSYCQIAPCYULZ-DEOSSOPVSA-N 0 0 471.532 5.881 50 5 JKBARN CCCCCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872535 569719481 /nfs/dbraw/zinc/71/94/81/569719481.db2.gz VNYLNCAJCXIZBC-SANMLTNESA-N 0 0 483.612 6.816 50 5 JKBARN CCCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872565 569719482 /nfs/dbraw/zinc/71/94/82/569719482.db2.gz QMCPANBESLGJNY-XMMPIXPASA-N 0 0 473.548 6.175 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NCc1cccnc1 ZINC000035872534 569719489 /nfs/dbraw/zinc/71/94/89/569719489.db2.gz IQODTCSGYYRKQW-AREMUKBSSA-N 0 0 490.563 5.831 50 5 JKBARN CCCCCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872536 569719493 /nfs/dbraw/zinc/71/94/93/569719493.db2.gz VNYLNCAJCXIZBC-AREMUKBSSA-N 0 0 483.612 6.816 50 5 JKBARN CCN(CC)C(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872501 569719494 /nfs/dbraw/zinc/71/94/94/569719494.db2.gz WYQWOTYWVJKNSP-DEOSSOPVSA-N 0 0 455.558 5.988 50 5 JKBARN CC(C)[C@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872545 569719501 /nfs/dbraw/zinc/71/95/01/569719501.db2.gz OJQLQHOWMVOECV-SQJMNOBHSA-N 0 0 469.585 6.281 50 5 JKBARN CC(C)[C@@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872598 569719558 /nfs/dbraw/zinc/71/95/58/569719558.db2.gz MDRPHBGWNLPALT-NLFFAJNJSA-N 0 0 487.575 6.420 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCc1ccco1 ZINC000035872609 569719580 /nfs/dbraw/zinc/71/95/80/569719580.db2.gz GAMOMURATVWOPD-RUZDIDTESA-N 0 0 497.526 6.168 50 5 JKBARN CC(C)CNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872606 569719588 /nfs/dbraw/zinc/71/95/88/569719588.db2.gz YGFJEKLNVMJLOJ-DEOSSOPVSA-N 0 0 473.548 6.031 50 5 JKBARN O=C(Nc1ccc(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)cc1)c1ccc([N+](=O)[O-])s1 ZINC000090470619 569720908 /nfs/dbraw/zinc/72/09/08/569720908.db2.gz AYQFCRWYTXESGB-UHFFFAOYSA-N 0 0 494.510 5.798 50 5 JKBARN CCc1nnc2sc(-c3ccc(NC(=O)c4sc5c(cccc5[N+](=O)[O-])c4Cl)cc3)nn12 ZINC000095116506 569722086 /nfs/dbraw/zinc/72/20/86/569722086.db2.gz HUJYGKQBEQKEFI-UHFFFAOYSA-N 0 0 484.950 5.444 50 5 JKBARN Cc1sc2[nH]c(CN(C)Cc3cc([N+](=O)[O-])ccc3Cl)nc(=O)c2c1-c1ccc(C)cc1 ZINC000095469907 569723343 /nfs/dbraw/zinc/72/33/43/569723343.db2.gz APNZRPYNWWJCKK-UHFFFAOYSA-N 0 0 468.966 5.462 50 5 JKBARN COc1cc(OC)c(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCC2)cc1OC ZINC000095477965 569724465 /nfs/dbraw/zinc/72/44/65/569724465.db2.gz NONMDMJKBWFZFL-UHFFFAOYSA-N 0 0 475.501 5.550 50 5 JKBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCC2)cc(OC)c1OC ZINC000095477953 569724486 /nfs/dbraw/zinc/72/44/86/569724486.db2.gz CZTXLTWKSKLMTH-UHFFFAOYSA-N 0 0 475.501 5.550 50 5 JKBARN CC[C@H](c1ccccc1)N1Cc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2O[C@H](CC)C1=O ZINC000035909595 569724848 /nfs/dbraw/zinc/72/48/48/569724848.db2.gz WOJHIDMHPBWGSE-DNQXCXABSA-N 0 0 473.529 5.498 50 5 JKBARN COc1ccc(C)cc1N1C(=O)CS[C@@H]1c1ccccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000035910168 569725390 /nfs/dbraw/zinc/72/53/90/569725390.db2.gz LFOJDOBIMGLIRU-RUZDIDTESA-N 0 0 477.542 5.251 50 5 JKBARN Cc1ccc(C(=O)Nc2cccc([C@H]3SCC(=O)N3c3ccccc3F)c2)cc1[N+](=O)[O-] ZINC000035910109 569725410 /nfs/dbraw/zinc/72/54/10/569725410.db2.gz ZMEWUDJPLAGRIA-HSZRJFAPSA-N 0 0 451.479 5.073 50 5 JKBARN CCOc1ccccc1N1C(=O)CS[C@H]1c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000035924947 569728547 /nfs/dbraw/zinc/72/85/47/569728547.db2.gz MKUBIOCPXNAHSU-DEOSSOPVSA-N 0 0 497.960 5.678 50 5 JKBARN O=C(Nc1cccc([C@@H]2SCC(=O)N2c2ccc(C(F)(F)F)cc2)c1)c1cccc([N+](=O)[O-])c1 ZINC000035927040 569730192 /nfs/dbraw/zinc/73/01/92/569730192.db2.gz AZGIIHQAIQNSTM-QFIPXVFZSA-N 0 0 487.459 5.645 50 5 JKBARN O=C(Nc1cccc([C@H]2SCC(=O)N2c2ccc(C(F)(F)F)cc2)c1)c1cccc([N+](=O)[O-])c1 ZINC000035927039 569730205 /nfs/dbraw/zinc/73/02/05/569730205.db2.gz AZGIIHQAIQNSTM-JOCHJYFZSA-N 0 0 487.459 5.645 50 5 JKBARN CC(C)c1ccccc1N1C(=O)CS[C@H]1c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000035927473 569730417 /nfs/dbraw/zinc/73/04/17/569730417.db2.gz OKRASUBCXJUGQU-VWLOTQADSA-N 0 0 461.543 5.749 50 5 JKBARN CCCc1ccccc1N1C(=O)CS[C@@H]1c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000035927412 569730427 /nfs/dbraw/zinc/73/04/27/569730427.db2.gz FCYMRMLYOVENSZ-RUZDIDTESA-N 0 0 461.543 5.578 50 5 JKBARN CC(C)c1ccccc1N1C(=O)CS[C@@H]1c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000035927474 569730466 /nfs/dbraw/zinc/73/04/66/569730466.db2.gz OKRASUBCXJUGQU-RUZDIDTESA-N 0 0 461.543 5.749 50 5 JKBARN CC(C)c1ccccc1N1C(=O)CS[C@@H]1c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000035927544 569730568 /nfs/dbraw/zinc/73/05/68/569730568.db2.gz PBILNMYKXWASSI-RUZDIDTESA-N 0 0 461.543 5.749 50 5 JKBARN O=C(c1ccccc1Cl)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C1CCCCC1 ZINC000096277771 569739923 /nfs/dbraw/zinc/73/99/23/569739923.db2.gz IEPCRFLHHHUVKT-UHFFFAOYSA-N 0 0 454.914 5.316 50 5 JKBARN COc1ccc(Cn2cc([C@@H](CC(=O)N3CCCC3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000096277788 569739928 /nfs/dbraw/zinc/73/99/28/569739928.db2.gz VLLXFXNNXPJORC-SANMLTNESA-N 0 0 483.568 5.751 50 5 JKBARN CCCCCOc1ccc(/C=C2\c3cc([N+](=O)[O-])ccc3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000100046001 569751951 /nfs/dbraw/zinc/75/19/51/569751951.db2.gz NMEJUVHIMRDQCW-CIAFOILYSA-N 0 0 475.457 6.550 50 5 JKBARN O=[N+]([O-])c1cc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)ccc1Cl ZINC000100671088 569766416 /nfs/dbraw/zinc/76/64/16/569766416.db2.gz LXEIBKSEUDAIAD-KNQAVFIVSA-N 0 0 474.731 6.797 50 5 JKBARN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000100671164 569766421 /nfs/dbraw/zinc/76/64/21/569766421.db2.gz MGJFORMZOSVLBK-REWPJTCUSA-N 0 0 454.313 6.452 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c1 ZINC000100708320 569767336 /nfs/dbraw/zinc/76/73/36/569767336.db2.gz YQJQQHDZCCVPDK-IRLDBZIGSA-N 0 0 484.737 6.253 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 ZINC000100708327 569767344 /nfs/dbraw/zinc/76/73/44/569767344.db2.gz KVACZBGSJDFHSI-IRLDBZIGSA-N 0 0 484.737 6.253 50 5 JKBARN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]3(C)c2cccc([N+](=O)[O-])c2)cc1 ZINC000100707901 569767354 /nfs/dbraw/zinc/76/73/54/569767354.db2.gz ZMQNTCINIGCPPI-LADGPHEKSA-N 0 0 478.346 6.082 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 ZINC000100708085 569767358 /nfs/dbraw/zinc/76/73/58/569767358.db2.gz IWOLFXCPYWYLEW-PXNSSMCTSA-N 0 0 456.321 5.661 50 5 JKBARN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000100716643 569767468 /nfs/dbraw/zinc/76/74/68/569767468.db2.gz RBONWUDRQGSACW-GMAHTHKFSA-N 0 0 464.319 5.908 50 5 JKBARN O=[N+]([O-])c1ccc(Cl)c(CN2CCCn3cccc3[C@H]2c2ccc(Cl)c(Cl)c2)c1 ZINC000036347490 569771054 /nfs/dbraw/zinc/77/10/54/569771054.db2.gz PEXRDUAXGGFBIK-OAQYLSRUSA-N 0 0 450.753 6.352 50 5 JKBARN O=C(Nc1nc2n(n1)[C@H](c1ccc(F)cc1)CC(c1ccccc1)=N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101017090 569779620 /nfs/dbraw/zinc/77/96/20/569779620.db2.gz FTVIVDWHGAIVHY-FQEVSTJZSA-N 0 0 490.882 5.287 50 5 JKBARN O=C(c1ccccc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000037133123 569781305 /nfs/dbraw/zinc/78/13/05/569781305.db2.gz CPCVLAVLDOABTR-LAOBSVPGSA-N 0 0 487.943 5.157 50 5 JKBARN O=C(Nc1sc2ccccc2c(=O)c1-c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 ZINC000101083974 569781890 /nfs/dbraw/zinc/78/18/90/569781890.db2.gz SVLUFQKKOCYBOJ-UHFFFAOYSA-N 0 0 481.327 5.852 50 5 JKBARN CC(C)CN(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000037263779 569781976 /nfs/dbraw/zinc/78/19/76/569781976.db2.gz PAEIFMYGWBUBLP-UHFFFAOYSA-N 0 0 462.428 5.005 50 5 JKBARN CC(C)CNC(=O)C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1 ZINC000037380698 569784955 /nfs/dbraw/zinc/78/49/55/569784955.db2.gz PTJAECZWRXAIMA-VWLOTQADSA-N 0 0 473.548 6.031 50 5 JKBARN O=C(CCc1c(-c2cccc([N+](=O)[O-])c2)nc2ccc(-c3ccccc3)cn21)NCCc1ccccn1 ZINC000037382406 569785225 /nfs/dbraw/zinc/78/52/25/569785225.db2.gz NNJHUGDEEZAGNF-UHFFFAOYSA-N 0 0 491.551 5.263 50 5 JKBARN O=C(C1CCC1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037384738 569785842 /nfs/dbraw/zinc/78/58/42/569785842.db2.gz ZQBOSYOTUUZXDY-UHFFFAOYSA-N 0 0 495.583 5.021 50 5 JKBARN CC(C)COc1nc(-c2ccc(F)cc2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000037385155 569786105 /nfs/dbraw/zinc/78/61/05/569786105.db2.gz SLDGJOVWYGCISJ-UHFFFAOYSA-N 0 0 475.480 5.269 50 5 JKBARN CC(C)Oc1nc(-c2ccccc2F)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037385351 569786199 /nfs/dbraw/zinc/78/61/99/569786199.db2.gz MBDNNLQKFIZBKJ-UHFFFAOYSA-N 0 0 461.453 5.021 50 5 JKBARN CCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037385395 569786201 /nfs/dbraw/zinc/78/62/01/569786201.db2.gz GPMOSNMRKVOIGP-UHFFFAOYSA-N 0 0 497.433 5.512 50 5 JKBARN CCn1c(SCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000037398073 569787059 /nfs/dbraw/zinc/78/70/59/569787059.db2.gz DYGXKPKGJWJCMT-UHFFFAOYSA-N 0 0 477.521 5.557 50 5 JKBARN O=C(Nc1oc2ccc(Cl)cc2c(=O)c1-c1cccc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000101330359 569793408 /nfs/dbraw/zinc/79/34/08/569793408.db2.gz SQRLQNIHFKXXBQ-UHFFFAOYSA-N 0 0 470.868 6.427 50 5 JKBARN COc1ccc(-c2c(NC(=O)c3cccc([N+](=O)[O-])c3)oc3ccc(Cl)cc3c2=O)cc1OC ZINC000101340386 569793481 /nfs/dbraw/zinc/79/34/81/569793481.db2.gz ZWFKVZZCSOOHSC-UHFFFAOYSA-N 0 0 480.860 5.291 50 5 JKBARN COc1ccc(-c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)oc3ccc(Cl)cc3c2=O)cc1 ZINC000101333678 569793490 /nfs/dbraw/zinc/79/34/90/569793490.db2.gz IEBGGNAPMVYMIE-UHFFFAOYSA-N 0 0 450.834 5.283 50 5 JKBARN O=C(Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1 ZINC000101346136 569793981 /nfs/dbraw/zinc/79/39/81/569793981.db2.gz DEMNSLWDSDGRNW-UHFFFAOYSA-N 0 0 464.817 5.003 50 5 JKBARN O=C(Nc1sc2ccccc2c(=O)c1-c1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000101366392 569794551 /nfs/dbraw/zinc/79/45/51/569794551.db2.gz NZODQMUYGVKPCO-UHFFFAOYSA-N 0 0 471.321 6.396 50 5 JKBARN O=C(c1ccc(F)cc1)N(c1ccc(F)cc1)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000037559546 569795549 /nfs/dbraw/zinc/79/55/49/569795549.db2.gz XRTJMCPNVMOUAI-UHFFFAOYSA-N 0 0 451.473 5.184 50 5 JKBARN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000101639469 569802278 /nfs/dbraw/zinc/80/22/78/569802278.db2.gz RVAZCUKDGZDMPQ-MHZLTWQESA-N 0 0 499.567 7.303 50 5 JKBARN O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc(N(CCc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000101639339 569802300 /nfs/dbraw/zinc/80/23/00/569802300.db2.gz MELCDGKOGWOLDL-DQEYMECFSA-N 0 0 483.568 5.524 50 5 JKBARN Cc1ccc(Nc2c(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000102129666 569809987 /nfs/dbraw/zinc/80/99/87/569809987.db2.gz WJBMJHGWNXZACV-UHFFFAOYSA-N 0 0 471.813 5.369 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000102453401 569813281 /nfs/dbraw/zinc/81/32/81/569813281.db2.gz AJBNXOLLKFBPFF-SANMLTNESA-N 0 0 498.608 7.258 50 5 JKBARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000102500011 569813666 /nfs/dbraw/zinc/81/36/66/569813666.db2.gz GDRGSFMPKPNDGM-AFJIDDCJSA-N 0 0 497.551 6.564 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000102501394 569813672 /nfs/dbraw/zinc/81/36/72/569813672.db2.gz XYAZDZOBEGQKKS-AREMUKBSSA-N 0 0 498.608 7.258 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000102608725 569814576 /nfs/dbraw/zinc/81/45/76/569814576.db2.gz XZSUPGBXGGWUIL-NDEPHWFRSA-N 0 0 481.552 6.630 50 5 JKBARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000102641364 569814815 /nfs/dbraw/zinc/81/48/15/569814815.db2.gz PJIDXJPELPNMDQ-MHZLTWQESA-N 0 0 485.540 7.057 50 5 JKBARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1 ZINC000102648389 569815017 /nfs/dbraw/zinc/81/50/17/569815017.db2.gz HIPOUBMEQUKABJ-OLILMLBXSA-N 0 0 499.567 7.318 50 5 JKBARN O=C1CCCC2=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3[C@H](c3cc(F)cc(F)c3)C12 ZINC000102664568 569815246 /nfs/dbraw/zinc/81/52/46/569815246.db2.gz AYJPBEVGIZKMDZ-HXUWFJFHSA-N 0 0 469.473 5.428 50 5 JKBARN Cc1ccsc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn21 ZINC000102674896 569815500 /nfs/dbraw/zinc/81/55/00/569815500.db2.gz BFQAIKYJKKHEJU-GOSISDBHSA-N 0 0 453.549 5.520 50 5 JKBARN O=C1[C@@H]2CCCC[C@@H]2C(=O)N1c1ccc(Nc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000102781402 569823658 /nfs/dbraw/zinc/82/36/58/569823658.db2.gz KKNKFELSTCXVDB-ZRZAMGCNSA-N 0 0 471.513 5.597 50 5 JKBARN O=C1[C@@H]2CCCC[C@@H]2C(=O)N1c1ccc(N[C@@H](Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000102781724 569823732 /nfs/dbraw/zinc/82/37/32/569823732.db2.gz DDIJXGZCAWPKJD-ARNLJNQMSA-N 0 0 469.541 5.670 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C2/CCC[C@@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102828788 569824212 /nfs/dbraw/zinc/82/42/12/569824212.db2.gz MAIAMEYAADCASK-MXXWSYFGSA-N 0 0 499.483 6.212 50 5 JKBARN O=[N+]([O-])c1ccc(S(=O)(=O)c2cn3cc(-c4ccc(Cl)cc4Cl)nc3s2)cc1 ZINC000040461093 569829527 /nfs/dbraw/zinc/82/95/27/569829527.db2.gz HZYNVWOPUBFIST-UHFFFAOYSA-N 0 0 454.316 5.111 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2CC(c3ccc(Br)cc3)=Nc3nc(C(F)(F)F)nn32)c1 ZINC000102950024 569829851 /nfs/dbraw/zinc/82/98/51/569829851.db2.gz IMEKDYBYHBUQKY-OAHLLOKOSA-N 0 0 466.217 5.024 50 5 JKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000040487537 569830116 /nfs/dbraw/zinc/83/01/16/569830116.db2.gz UPLQGFQGTUNAID-JTHBVZDNSA-N 0 0 464.319 5.774 50 5 JKBARN O=C1c2ccccc2C(=CNc2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1c1cccc(Cl)c1 ZINC000103019344 569831874 /nfs/dbraw/zinc/83/18/74/569831874.db2.gz LKVKZNCCEDBJFP-LDADJPATSA-N 0 0 454.269 5.542 50 5 JKBARN C[C@@H]1CN(C(=O)C[C@@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccccc2)C[C@@H](C)O1 ZINC000103069816 569832518 /nfs/dbraw/zinc/83/25/18/569832518.db2.gz FMJPNJFNGCKPHJ-XLGIIRLISA-N 0 0 497.595 5.756 50 5 JKBARN C[C@@H](OC(=O)c1c2c(nc3ccccc31)/C(=C/c1cccs1)CC2)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000103083262 569832673 /nfs/dbraw/zinc/83/26/73/569832673.db2.gz KBVKFGRLMMDBOM-IBOXJLQUSA-N 0 0 499.548 5.875 50 5 JKBARN O=C(c1ccc(Cl)cc1)[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103126924 569832994 /nfs/dbraw/zinc/83/29/94/569832994.db2.gz CHUXSZHUUIMECI-PMACEKPBSA-N 0 0 484.295 5.198 50 5 JKBARN CC(=O)O[C@H]1CC[C@@]2(C)C(=C([N+](=O)[O-])C[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1 ZINC000043758065 569838436 /nfs/dbraw/zinc/83/84/36/569838436.db2.gz HBNDZPJHNAAEAB-ZWFSEMGESA-N 0 0 473.698 7.564 50 5 JKBARN O=c1nc2n(nc1-c1ccc(F)cc1)[C@H](/C(Cl)=C/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1-2 ZINC000104240529 569843857 /nfs/dbraw/zinc/84/38/57/569843857.db2.gz YHHULYYWKAISET-FYVGXUMQSA-N 0 0 475.867 5.224 50 5 JKBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C\c1ccco1)CC2 ZINC000104305889 569845045 /nfs/dbraw/zinc/84/50/45/569845045.db2.gz ULZNGLYUMZTEEN-VKAVYKQESA-N 0 0 483.480 5.327 50 5 JKBARN CCOc1ccc(-c2cc(/C=C\c3ccc(-c4ccccc4)cc3)c3c(ccc4ccccc43)n2)cc1 ZINC000104541211 569845963 /nfs/dbraw/zinc/84/59/63/569845963.db2.gz XMYKBOGZRZUOQO-VKAVYKQESA-N 0 0 477.607 9.291 50 5 JKBARN CCCCCOc1ccc(Nc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2[N+](=O)[O-])cc1 ZINC000104798220 569846403 /nfs/dbraw/zinc/84/64/03/569846403.db2.gz WIXZLZUOPBNDOB-ZPMCFJSWSA-N 0 0 465.550 5.833 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C2/CCC[C@@H]3C2=NN(c2ccccc2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000051330320 569851960 /nfs/dbraw/zinc/85/19/60/569851960.db2.gz OWUKMJKXBCOKNP-MHCOWZRKSA-N 0 0 454.486 6.304 50 5 JKBARN CC(=O)c1sc(N2N=C3C(=Cc4ccc([N+](=O)[O-])cc4)CCC[C@@H]3[C@@H]2c2ccccc2)nc1C ZINC000051330474 569851968 /nfs/dbraw/zinc/85/19/68/569851968.db2.gz VWNTXEPDNSTILT-ZTPSAUFBSA-N 0 0 472.570 6.363 50 5 JKBARN COc1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@@H]2[N+](=O)[O-])cc1OC ZINC000106536504 569854283 /nfs/dbraw/zinc/85/42/83/569854283.db2.gz QDIXKEGDBTYJGN-CBRSEMLDSA-N 0 0 490.943 5.253 50 5 JKBARN C[C@@H](OC(=O)c1ccc(N2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1Cl ZINC000108862289 569859737 /nfs/dbraw/zinc/85/97/37/569859737.db2.gz OTKCOWCTUUTXNF-RBSFLKMASA-N 0 0 494.375 5.568 50 5 JKBARN O=C(c1ccc(C(F)(F)F)cc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)Cc1ccccc1 ZINC000109450918 569860610 /nfs/dbraw/zinc/86/06/10/569860610.db2.gz IEFTUHGNXZLJSO-UHFFFAOYSA-N 0 0 496.445 5.549 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)n1 ZINC000138363151 569865785 /nfs/dbraw/zinc/86/57/85/569865785.db2.gz ISUVVAXPXKUSAN-BUDRCZIVSA-N 0 0 491.498 5.526 50 5 JKBARN O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(N(CCc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000169694726 569871443 /nfs/dbraw/zinc/87/14/43/569871443.db2.gz MELCDGKOGWOLDL-JWQCQUIFSA-N 0 0 483.568 5.524 50 5 JKBARN O=[N+]([O-])c1cccc(N2CCN(c3nc4ccc(Br)cc4c(-c4ccccc4)n3)CC2)c1 ZINC000170614177 569872968 /nfs/dbraw/zinc/87/29/68/569872968.db2.gz CLTDICQTGSQVKQ-UHFFFAOYSA-N 0 0 490.361 5.294 50 5 JKBARN COc1ccc(CCOc2ccc(-c3c4c[nH]nc4nc4c5ccc(O)cc5oc43)cc2OC)cc1 ZINC000217612464 569880559 /nfs/dbraw/zinc/88/05/59/569880559.db2.gz CUPSDOZJAFHDFP-UHFFFAOYSA-N 0 0 481.508 5.869 50 5 biogenic JKBARN Oc1ccc2c(c1)oc1c2nc2n[nH]cc2c1-c1cccc(OCCc2ccc3c(c2)CCO3)c1 ZINC000217808487 569881683 /nfs/dbraw/zinc/88/16/83/569881683.db2.gz LNIJFVLMWDRIOQ-UHFFFAOYSA-N 0 0 463.493 5.786 50 5 biogenic JKBARN C[C@@H]1C/C(=C/c2ccc([N+](=O)[O-])cc2)C2=NN(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1 ZINC000225162543 569979378 /nfs/dbraw/zinc/97/93/78/569979378.db2.gz GGPSCMHZXCLZBZ-BCTCLQEKSA-N 0 0 468.513 6.550 50 5 JKBARN O=C(c1cccs1)N1N=C(c2cccc(Br)c2)C[C@H]1c1ccccc1[N+](=O)[O-] ZINC000225782958 570021364 /nfs/dbraw/zinc/02/13/64/570021364.db2.gz RBVXHWKQGPJAOO-SFHVURJKSA-N 0 0 456.321 5.410 50 5 JKBARN O=C1[C@H](c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)N[C@H](c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1 ZINC000239306054 570050411 /nfs/dbraw/zinc/05/04/11/570050411.db2.gz GJIMZCRNDFWIFS-HPQIJTKRSA-N 0 0 493.519 6.025 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000239358359 570051234 /nfs/dbraw/zinc/05/12/34/570051234.db2.gz NCNUXRAGCUBQSX-RDPSFJRHSA-N 0 0 465.893 5.508 50 5 JKBARN CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000239402895 570051510 /nfs/dbraw/zinc/05/15/10/570051510.db2.gz RGMNHAFWFHDJKK-UPVQGACJSA-N 0 0 494.345 5.998 50 5 JKBARN O=C(Nc1ccc(-c2cc(-c3ccccc3)c3ccc(Cl)cc3n2)cc1)c1ccc([N+](=O)[O-])o1 ZINC000241897122 570053479 /nfs/dbraw/zinc/05/34/79/570053479.db2.gz TVSVJYTVJSHZAS-UHFFFAOYSA-N 0 0 469.884 6.976 50 5 JKBARN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000245227248 570055214 /nfs/dbraw/zinc/05/52/14/570055214.db2.gz HXLDLGPOKADBKW-VZEFYGNVSA-N 0 0 466.793 5.890 50 5 JKBARN Cc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 ZINC000245245182 570058917 /nfs/dbraw/zinc/05/89/17/570058917.db2.gz BITHNFCOBAMDHH-YPAWHYETSA-N 0 0 498.322 5.261 50 5 JKBARN CCCCCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N(CCCC)[C@H]2CCC)C1=O ZINC000245325703 570064478 /nfs/dbraw/zinc/06/44/78/570064478.db2.gz HOFOZMHLVSZYLA-OFVILXPXSA-N 0 0 472.586 5.412 50 5 JKBARN CC(C)C(=O)N(C[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1ccccc1)C1CCCCC1 ZINC000245329211 570066065 /nfs/dbraw/zinc/06/60/65/570066065.db2.gz RMEJFOBXHWKKLX-AHWVRZQESA-N 0 0 463.622 5.628 50 5 JKBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N(CCc4ccccc4)Cc4ccccc4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000245343201 570067202 /nfs/dbraw/zinc/06/72/02/570067202.db2.gz HWTGULARZMMZMJ-NYMACZPPSA-N 0 0 497.595 5.770 50 5 JKBARN COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000248259278 570077085 /nfs/dbraw/zinc/07/70/85/570077085.db2.gz UXGJPSQAYOKHKS-GMAHTHKFSA-N 0 0 480.318 5.608 50 5 JKBARN O=C(c1ccccc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000250229407 570078929 /nfs/dbraw/zinc/07/89/29/570078929.db2.gz CPCVLAVLDOABTR-PSELDJGJSA-N 0 0 487.943 5.157 50 5 JKBARN CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000252020399 570079748 /nfs/dbraw/zinc/07/97/48/570079748.db2.gz YESBEVDSRWJYNK-UPVQGACJSA-N 0 0 478.346 6.162 50 5 JKBARN O=[N+]([O-])c1ccc(-c2csc(=Nc3cc(Cl)ccc3Cl)n2Cc2ccccc2)cc1 ZINC000252669774 570091799 /nfs/dbraw/zinc/09/17/99/570091799.db2.gz IQTDOXLJXHLJSE-UHFFFAOYSA-N 0 0 456.354 6.712 50 5 JKBARN COc1ccc(CCOc2ccc(-c3c4cnn(C)c4nc4c5ccc(O)cc5oc43)cc2OC)cc1 ZINC000253410994 570097757 /nfs/dbraw/zinc/09/77/57/570097757.db2.gz OAZVXIFDQOAERQ-UHFFFAOYSA-N 0 0 495.535 5.879 50 5 biogenic JKBARN C[C@]12CC[C@@H]3C(=CC=C4C[C@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@@]43C)[C@H]1CCC2=O ZINC000253596028 570104054 /nfs/dbraw/zinc/10/40/54/570104054.db2.gz MBYUCOJPRJCSOR-HIDORWEWSA-N 0 0 480.517 5.480 50 5 JKBARN CC1(C)[C@]2(c3ccccc3)[C@@H]3C[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[C@@H]3[C@]12c1ccccc1 ZINC000253592140 570104080 /nfs/dbraw/zinc/10/40/80/570104080.db2.gz TTYZBJSFCZZGFK-MOBUUMGMSA-N 0 0 484.508 5.594 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H]([N+](=O)[O-])[C@@]4(Cl)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257348880 570152638 /nfs/dbraw/zinc/15/26/38/570152638.db2.gz JQQAXXNZGKFEGG-LRPKLTENSA-N 0 0 468.122 7.085 50 5 JKBARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3C[C@H]([N+](=O)[O-])[C@H]2C1 ZINC000257349097 570152661 /nfs/dbraw/zinc/15/26/61/570152661.db2.gz LKHJDALEYCAKSL-XOJKFKETSA-N 0 0 475.714 7.295 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H]([N+](=O)[O-])[C@@]4(Cl)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257348881 570152687 /nfs/dbraw/zinc/15/26/87/570152687.db2.gz JQQAXXNZGKFEGG-RCKQFEONSA-N 0 0 468.122 7.085 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H]([N+](=O)[O-])[C@@]4(Cl)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000257348882 570152696 /nfs/dbraw/zinc/15/26/96/570152696.db2.gz JQQAXXNZGKFEGG-SLDOBEGXSA-N 0 0 468.122 7.085 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCCC[C@@H]1C[C@]3(Cl)[N+](=O)[O-] ZINC000257350346 570153117 /nfs/dbraw/zinc/15/31/17/570153117.db2.gz WLCMLNQXGZCMEO-DQWDWBGKSA-N 0 0 452.123 8.320 50 5 JKBARN c1ccc(N=c2ccc3nc4cc5c(cc4n(-c4ccccc4)c-3c2)Oc2ccccc2N5)cc1 ZINC000368108238 570185224 /nfs/dbraw/zinc/18/52/24/570185224.db2.gz CAUSKPWLMVDVHO-UHFFFAOYSA-N 0 0 452.517 7.212 50 5 JKBARN O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000000651666 193877467 /nfs/dbraw/zinc/87/74/67/193877467.db2.gz BXHTUAMXZQFLJK-UHFFFAOYSA-N 0 0 496.306 6.666 50 5 JKBARN CCOc1ccc(Oc2cc(NC(=O)Cn3cnc([N+](=O)[O-])n3)cc(Oc3cccc(C)c3)c2)cc1 ZINC000000799076 193915099 /nfs/dbraw/zinc/91/50/99/193915099.db2.gz LWUYUJIOIUFKRZ-UHFFFAOYSA-N 0 0 489.488 5.117 50 5 JKBARN O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)N3CCCC3)cc2Cl)c(Cl)c1 ZINC000001037953 194007352 /nfs/dbraw/zinc/00/73/52/194007352.db2.gz NLWDBCKIODIXDT-UHFFFAOYSA-N 0 0 451.715 5.132 50 5 JKBARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1cc2cc([N+](=O)[O-])ccc2oc1=O ZINC000001040737 194008108 /nfs/dbraw/zinc/00/81/08/194008108.db2.gz PITSZXFUJXOXQV-UHFFFAOYSA-N 0 0 460.229 5.224 50 5 JKBARN O=c1[nH]nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccccc1C(F)(F)F ZINC000001047487 194009070 /nfs/dbraw/zinc/00/90/70/194009070.db2.gz QHSFEKBNNSJESI-UHFFFAOYSA-N 0 0 450.320 5.070 50 5 JKBARN O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 ZINC000001002341 194001276 /nfs/dbraw/zinc/00/12/76/194001276.db2.gz CYUQNDFTEYWVMC-UHFFFAOYSA-N 0 0 470.110 5.161 50 5 JKBARN COc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000001050798 194010163 /nfs/dbraw/zinc/01/01/63/194010163.db2.gz PGUJQZHUGCDEHJ-NRFANRHFSA-N 0 0 462.845 5.113 50 5 JKBARN O=C1S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1Cc1ccc(Br)cc1 ZINC000001011089 194002825 /nfs/dbraw/zinc/00/28/25/194002825.db2.gz YVURLXCTVOJNSS-ODLFYWEKSA-N 0 0 485.315 5.854 50 5 JKBARN COc1cccc(C2(c3cccc(OC)c3)C[C@H]2C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000001014046 194003478 /nfs/dbraw/zinc/00/34/78/194003478.db2.gz DDKYOOWHIWCIKB-FQEVSTJZSA-N 0 0 452.894 5.210 50 5 JKBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N1c2ccccc2O[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000001024672 194004662 /nfs/dbraw/zinc/00/46/62/194004662.db2.gz WIYQHEXMFBUELJ-LJQANCHMSA-N 0 0 451.287 5.188 50 5 JKBARN Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)nc2c1 ZINC000001064483 194013280 /nfs/dbraw/zinc/01/32/80/194013280.db2.gz KZNRPGURJWZXNO-UHFFFAOYSA-N 0 0 453.454 6.532 50 5 JKBARN Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)c2c1 ZINC000001073386 194017068 /nfs/dbraw/zinc/01/70/68/194017068.db2.gz HTYORNQQEBDGEX-UHFFFAOYSA-N 0 0 467.510 5.889 50 5 JKBARN Cc1ccc(-c2csc3nc4c5ccccc5c(SCc5ccco5)nn4c(=O)c23)cc1 ZINC000001094900 194023021 /nfs/dbraw/zinc/02/30/21/194023021.db2.gz GDHHGAQSAMQRSF-UHFFFAOYSA-N 0 0 455.564 6.318 50 5 JKBARN O=C1Nc2cc(Cl)ccc2Oc2cc([N+](=O)[O-])cc(Oc3cccc(Cl)c3Cl)c21 ZINC000001097648 194023732 /nfs/dbraw/zinc/02/37/32/194023732.db2.gz RYAQUGBFJKCAEH-UHFFFAOYSA-N 0 0 451.649 6.705 50 5 JKBARN COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccccc2Br)cc1[N+](=O)[O-] ZINC000001111344 194027562 /nfs/dbraw/zinc/02/75/62/194027562.db2.gz NELCQGZCEUBZRO-UHFFFAOYSA-N 0 0 493.317 5.471 50 5 JKBARN Cc1c(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cccc1[N+](=O)[O-] ZINC000001078120 194019362 /nfs/dbraw/zinc/01/93/62/194019362.db2.gz BEEAAYYJHVLAIS-UHFFFAOYSA-N 0 0 494.356 5.044 50 5 JKBARN Cc1ccc(S(=O)(=O)n2cc3c4c2cc([N+](=O)[O-])cc4Oc2ccc4ccccc4c2C3)cc1 ZINC000001080300 194019951 /nfs/dbraw/zinc/01/99/51/194019951.db2.gz LACGEXIONVMZGL-UHFFFAOYSA-N 0 0 470.506 5.945 50 5 JKBARN Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)cc1 ZINC000001117284 194030515 /nfs/dbraw/zinc/03/05/15/194030515.db2.gz JTEQGNKZNHIKID-STZFKDTASA-N 0 0 450.472 5.279 50 5 JKBARN O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cccc([N+](=O)[O-])c1 ZINC000001116872 194030623 /nfs/dbraw/zinc/03/06/23/194030623.db2.gz LGWIWFXMFBAGBX-UHFFFAOYSA-N 0 0 488.859 5.461 50 5 JKBARN COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2cccc([N+](=O)[O-])c2)CC[C@@H](C)C3)cc1 ZINC000001148036 194049122 /nfs/dbraw/zinc/04/91/22/194049122.db2.gz SOBIKOKPBDJRKF-OAHLLOKOSA-N 0 0 479.558 5.223 50 5 JKBARN O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001144322 194046781 /nfs/dbraw/zinc/04/67/81/194046781.db2.gz ICPXSUHBEDRIQS-UHFFFAOYSA-N 0 0 459.845 6.569 50 5 JKBARN COc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1[N+](=O)[O-] ZINC000001146290 194047756 /nfs/dbraw/zinc/04/77/56/194047756.db2.gz OKZDXFLEAJNOOS-UHFFFAOYSA-N 0 0 458.257 5.971 50 5 JKBARN CCOC(=O)c1oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c(=O)c1-c1ccc(OC)cc1 ZINC000001133470 194040730 /nfs/dbraw/zinc/04/07/30/194040730.db2.gz VMNFRDUHGAWZDY-UHFFFAOYSA-N 0 0 475.453 5.133 50 5 JKBARN COc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2NC(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1 ZINC000001140943 194044680 /nfs/dbraw/zinc/04/46/80/194044680.db2.gz CLAFDLXITGRVDL-UHFFFAOYSA-N 0 0 490.299 5.423 50 5 JKBARN Cc1ccc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1C ZINC000001143216 194045936 /nfs/dbraw/zinc/04/59/36/194045936.db2.gz DCVORMKQOUSPQD-UHFFFAOYSA-N 0 0 459.531 5.190 50 5 JKBARN CCOc1ccc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)cc1[N+](=O)[O-] ZINC000001165952 194057770 /nfs/dbraw/zinc/05/77/70/194057770.db2.gz OIGWBVUCODMOHS-UHFFFAOYSA-N 0 0 451.866 6.016 50 5 JKBARN COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1NC(=O)c1cc2ccccc2o1 ZINC000001168002 194058561 /nfs/dbraw/zinc/05/85/61/194058561.db2.gz SLFVQCDQVYHILM-UHFFFAOYSA-N 0 0 465.849 5.508 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 ZINC000001168979 194058895 /nfs/dbraw/zinc/05/88/95/194058895.db2.gz LFJUDABEAVFSRN-QFIPXVFZSA-N 0 0 473.514 5.251 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001169169 194058931 /nfs/dbraw/zinc/05/89/31/194058931.db2.gz YEFCOXMABDPTOP-UHFFFAOYSA-N 0 0 472.682 6.071 50 5 JKBARN CCOc1cc(C=O)ccc1OC(=O)c1ccc(Oc2ccc(C=O)cc2OCC)c([N+](=O)[O-])c1 ZINC000001156836 194052938 /nfs/dbraw/zinc/05/29/38/194052938.db2.gz AJBJUGXDIFTCCQ-UHFFFAOYSA-N 0 0 479.441 5.029 50 5 JKBARN O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001207832 194070654 /nfs/dbraw/zinc/07/06/54/194070654.db2.gz NMLMPHWJWAMVRB-UHFFFAOYSA-N 0 0 459.845 6.569 50 5 JKBARN Cc1cc(-c2ccccc2)nc2cc(C(=O)Nc3cc(Oc4ccc(F)cc4)cc([N+](=O)[O-])c3)nn21 ZINC000001198026 194067998 /nfs/dbraw/zinc/06/79/98/194067998.db2.gz FTEUTBYUHYAPLQ-UHFFFAOYSA-N 0 0 483.459 5.797 50 5 JKBARN COc1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1NC(=O)c1cc2ccccc2o1 ZINC000001198087 194068041 /nfs/dbraw/zinc/06/80/41/194068041.db2.gz TZPPBVDLDPWXIZ-UHFFFAOYSA-N 0 0 465.849 5.508 50 5 JKBARN COc1ccc(-c2nc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)sc2-c2ccc(OC)cc2)cc1 ZINC000001198342 194068148 /nfs/dbraw/zinc/06/81/48/194068148.db2.gz DFOKUGFPIAVFJH-UHFFFAOYSA-N 0 0 491.525 5.663 50 5 JKBARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)o1 ZINC000001207841 194070713 /nfs/dbraw/zinc/07/07/13/194070713.db2.gz MVQASWXYUALOGC-UHFFFAOYSA-N 0 0 455.426 5.929 50 5 JKBARN CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1[N+](=O)[O-] ZINC000001202617 194069262 /nfs/dbraw/zinc/06/92/62/194069262.db2.gz GPZMLPLSCHNUFU-UHFFFAOYSA-N 0 0 455.829 5.847 50 5 JKBARN CN(C)c1ccc(C(=O)OCC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)cc1 ZINC000001172373 194060965 /nfs/dbraw/zinc/06/09/65/194060965.db2.gz DJHHJYMDQUALOD-UHFFFAOYSA-N 0 0 454.866 5.146 50 5 JKBARN Cc1cc2nc(-c3cc(NC(=O)c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)ccc3O)oc2cc1C ZINC000001172639 194060976 /nfs/dbraw/zinc/06/09/76/194060976.db2.gz BPASGYPJZLXWPG-UHFFFAOYSA-N 0 0 469.453 6.238 50 5 JKBARN Cc1cc2nc(-c3cccc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4)c3C)oc2c(C)c1 ZINC000001172568 194061084 /nfs/dbraw/zinc/06/10/84/194061084.db2.gz DKLPWZWGDJIEFZ-UHFFFAOYSA-N 0 0 460.515 5.455 50 5 JKBARN Cc1c(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cccc1[N+](=O)[O-] ZINC000001179569 194062733 /nfs/dbraw/zinc/06/27/33/194062733.db2.gz QJVQNTBBTGDJFG-UHFFFAOYSA-N 0 0 466.906 5.492 50 5 JKBARN Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cccc1[N+](=O)[O-] ZINC000001182756 194063526 /nfs/dbraw/zinc/06/35/26/194063526.db2.gz SNXMXZRJAMUHTR-UHFFFAOYSA-N 0 0 466.906 5.492 50 5 JKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c3cccc(C)c3n2)cc1 ZINC000001184564 194063785 /nfs/dbraw/zinc/06/37/85/194063785.db2.gz NCBGIFWFHDZWEQ-UHFFFAOYSA-N 0 0 456.454 5.167 50 5 JKBARN O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000001185932 194064334 /nfs/dbraw/zinc/06/43/34/194064334.db2.gz JUORQTQLQHPJCI-UHFFFAOYSA-N 0 0 452.879 5.183 50 5 JKBARN Cc1nn(C(=O)COc2ccc(Br)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000001188452 194065199 /nfs/dbraw/zinc/06/51/99/194065199.db2.gz IDDCEZKXKLOKKP-UHFFFAOYSA-N 0 0 462.325 5.041 50 5 JKBARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000001190795 194065903 /nfs/dbraw/zinc/06/59/03/194065903.db2.gz ANHYGFLSCZWECK-MHZLTWQESA-N 0 0 497.555 5.232 50 5 JKBARN COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000001229579 194076650 /nfs/dbraw/zinc/07/66/50/194076650.db2.gz UJBSDIFHGIZROR-UHFFFAOYSA-N 0 0 460.273 5.415 50 5 JKBARN O=C(N[C@H](NC(=S)Nc1cccc2ccccc21)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000001232099 194076827 /nfs/dbraw/zinc/07/68/27/194076827.db2.gz RPQYBWJXKWYUFD-GOSISDBHSA-N 0 0 497.791 5.161 50 5 JKBARN O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000001210680 194071253 /nfs/dbraw/zinc/07/12/53/194071253.db2.gz YDLKMWDSIZUUDK-UHFFFAOYSA-N 0 0 479.448 5.440 50 5 JKBARN Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001212113 194071414 /nfs/dbraw/zinc/07/14/14/194071414.db2.gz KNUHEBHHUHVWIH-UHFFFAOYSA-N 0 0 473.872 6.877 50 5 JKBARN O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001215571 194072704 /nfs/dbraw/zinc/07/27/04/194072704.db2.gz GNCLJNYASFWXGP-UHFFFAOYSA-N 0 0 472.682 6.071 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001216267 194072719 /nfs/dbraw/zinc/07/27/19/194072719.db2.gz DKLKWPSXHUCZQW-UHFFFAOYSA-N 0 0 472.682 6.071 50 5 JKBARN CC(C)Cc1nc2sc3c(ncn4c(SCC(=O)c5ccccc5)nnc34)c2c2c1CCCC2 ZINC000001306750 194083046 /nfs/dbraw/zinc/08/30/46/194083046.db2.gz AJVMGHXFALAGRY-UHFFFAOYSA-N 0 0 487.654 5.940 50 5 JKBARN O=C(Nc1ccc(F)cc1F)Nc1ccccc1Sc1ncc([N+](=O)[O-])cc1C(F)(F)F ZINC000001324152 194085451 /nfs/dbraw/zinc/08/54/51/194085451.db2.gz QZRQZZLVEUPCDP-UHFFFAOYSA-N 0 0 470.379 6.082 50 5 JKBARN Cc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c(C)c1 ZINC000001428560 194119617 /nfs/dbraw/zinc/11/96/17/194119617.db2.gz YXYNARUNKLHSLS-VWLOTQADSA-N 0 0 497.511 5.218 50 5 JKBARN O=C(Nc1ccc(Oc2ccccc2)cc1)c1sccc1Oc1ccc(F)cc1[N+](=O)[O-] ZINC000001401447 194115073 /nfs/dbraw/zinc/11/50/73/194115073.db2.gz ONCYLZNPQIWBKT-UHFFFAOYSA-N 0 0 450.447 6.632 50 5 JKBARN COc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(Cl)c([N+](=O)[O-])c4)cc3n2)cc1Cl ZINC000001408946 194116329 /nfs/dbraw/zinc/11/63/29/194116329.db2.gz ISNMPYRMEQAZIE-XBXARRHUSA-N 0 0 498.326 5.604 50 5 JKBARN Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)c3)oc2c(C)c1 ZINC000001413867 194116963 /nfs/dbraw/zinc/11/69/63/194116963.db2.gz WTMWZABATLAYBO-UHFFFAOYSA-N 0 0 460.515 5.455 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)cc1 ZINC000001517919 194127469 /nfs/dbraw/zinc/12/74/69/194127469.db2.gz HSEFSRPNPVQBSG-UHFFFAOYSA-N 0 0 483.524 6.657 50 5 JKBARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3Cl)c(Cl)c2)C1 ZINC000001588815 194128654 /nfs/dbraw/zinc/12/86/54/194128654.db2.gz XOSKWIQVQQMVBP-RYUDHWBXSA-N 0 0 493.796 6.014 50 5 in-vitro JKBARN O=C(Nc1ncc(Cc2ccc(Br)cc2)s1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001453688 194123540 /nfs/dbraw/zinc/12/35/40/194123540.db2.gz DEIPJZCXSLSAGF-UHFFFAOYSA-N 0 0 484.331 5.917 50 5 JKBARN CCCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@H]1C ZINC000001771121 194136812 /nfs/dbraw/zinc/13/68/12/194136812.db2.gz PYTSDODCSZRKGK-DFHRPNOPSA-N 0 0 499.611 7.079 50 5 JKBARN O=C(Oc1ccc2c(c1)oc(=O)c1ccccc21)[C@H](c1ccccc1)C(c1ccccc1)c1ccccc1 ZINC000001776612 194138167 /nfs/dbraw/zinc/13/81/67/194138167.db2.gz DJWLAYJZSMAGQA-JGCGQSQUSA-N 0 0 496.562 7.468 50 5 JKBARN O=[N+]([O-])c1cccc(N[C@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1 ZINC000001779658 194138940 /nfs/dbraw/zinc/13/89/40/194138940.db2.gz AFCHCWAJMHQHSU-VWLOTQADSA-N 0 0 460.426 7.057 50 5 JKBARN O=C(Nc1ccccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001782992 194139398 /nfs/dbraw/zinc/13/93/98/194139398.db2.gz RQNIHTBNGJETSV-UHFFFAOYSA-N 0 0 475.244 5.314 50 5 JKBARN Cc1cc(C(=O)Oc2ccc3c(c2)occ(Oc2ccccc2Br)c3=O)ccc1[N+](=O)[O-] ZINC000001787497 194140441 /nfs/dbraw/zinc/14/04/41/194140441.db2.gz JTVWFZCIAGXUNO-UHFFFAOYSA-N 0 0 496.269 5.784 50 5 JKBARN O=C(CCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1cccc2cccnc21 ZINC000001858074 194150364 /nfs/dbraw/zinc/15/03/64/194150364.db2.gz RQFHTCSNFYGHKJ-UHFFFAOYSA-N 0 0 499.479 5.080 50 5 JKBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 ZINC000001797944 194142124 /nfs/dbraw/zinc/14/21/24/194142124.db2.gz JTNNMFLSNAGVCJ-UHFFFAOYSA-N 0 0 461.377 5.965 50 5 JKBARN CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000001815386 194145339 /nfs/dbraw/zinc/14/53/39/194145339.db2.gz JXEIGNVQVVRYBL-IBGZPJMESA-N 0 0 496.932 5.154 50 5 JKBARN CCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@@H]1C ZINC000001814473 194145487 /nfs/dbraw/zinc/14/54/87/194145487.db2.gz ITYFKNBHCLDCTL-IDISGSTGSA-N 0 0 485.584 6.688 50 5 JKBARN CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000001815387 194145492 /nfs/dbraw/zinc/14/54/92/194145492.db2.gz JXEIGNVQVVRYBL-LJQANCHMSA-N 0 0 496.932 5.154 50 5 JKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 ZINC000001824421 194146659 /nfs/dbraw/zinc/14/66/59/194146659.db2.gz KMYZHAZPUUYZQS-JLHYYAGUSA-N 0 0 469.884 6.862 50 5 JKBARN O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1cccc(Oc2c(Cl)cccc2[N+](=O)[O-])c1 ZINC000001838676 194149299 /nfs/dbraw/zinc/14/92/99/194149299.db2.gz DQBZXEWOWOGOSO-RUZDIDTESA-N 0 0 487.895 6.822 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nnc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)cc1 ZINC000001899549 194153686 /nfs/dbraw/zinc/15/36/86/194153686.db2.gz IPERNSZLVJNOIP-UHFFFAOYSA-N 0 0 457.342 6.442 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Br)cc3)c2ncn1Cc1ccccc1 ZINC000002318031 194159721 /nfs/dbraw/zinc/15/97/21/194159721.db2.gz XBPKZLXEOSRCMM-UHFFFAOYSA-N 0 0 482.341 5.094 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(C)cc2)c(=O)n1CCc1ccccc1 ZINC000002317952 194159770 /nfs/dbraw/zinc/15/97/70/194159770.db2.gz QJECWFQLHJKWOT-UHFFFAOYSA-N 0 0 459.553 5.397 50 5 JKBARN O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000002922095 194169607 /nfs/dbraw/zinc/16/96/07/194169607.db2.gz IRXRUJGIHDGMFS-UHFFFAOYSA-N 0 0 452.319 5.823 50 5 JKBARN CCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)cc1[N+](=O)[O-] ZINC000002925683 194171451 /nfs/dbraw/zinc/17/14/51/194171451.db2.gz LDGFSMPWLCQTKZ-UHFFFAOYSA-N 0 0 472.284 6.361 50 5 JKBARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc([N+](=O)[O-])cc1 ZINC000002954972 194179179 /nfs/dbraw/zinc/17/91/79/194179179.db2.gz MNIHGTBQVXJAHU-SANMLTNESA-N 0 0 485.496 5.542 50 5 aggregator JKBARN O=c1oc2ccc3ccccc3c2cc1-c1nnc(Nc2cc(C(F)(F)F)ccc2Cl)s1 ZINC000002956095 194179628 /nfs/dbraw/zinc/17/96/28/194179628.db2.gz NAYUEFUBGBDYAW-UHFFFAOYSA-N 0 0 473.863 6.881 50 5 JKBARN O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 ZINC000002956086 194179674 /nfs/dbraw/zinc/17/96/74/194179674.db2.gz UWXSPNVIKPPKHT-UHFFFAOYSA-N 0 0 458.455 5.756 50 5 JKBARN Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3c4nc5ccccc5n4c(=S)[nH]c3c2)CC1 ZINC000002959568 194181065 /nfs/dbraw/zinc/18/10/65/194181065.db2.gz DGRUFVDJBJWCOY-UHFFFAOYSA-N 0 0 488.016 5.249 50 5 JKBARN O=C(CSc1nc2c3cc([N+](=O)[O-])ccc3sc2c(=O)n1Cc1ccccc1)c1ccccc1 ZINC000002960371 194181406 /nfs/dbraw/zinc/18/14/06/194181406.db2.gz DENUQIFSSCGWTE-UHFFFAOYSA-N 0 0 487.562 5.543 50 5 JKBARN O=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3c(Cl)cccc3[N+](=O)[O-])sc2c1 ZINC000002983403 194194838 /nfs/dbraw/zinc/19/48/38/194194838.db2.gz SJKNGFVDCGKDNF-UHFFFAOYSA-N 0 0 481.942 5.951 50 5 JKBARN CC(C)(C)c1ccc(CSc2nc3ccccc3c3nc(-c4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000002968939 194186585 /nfs/dbraw/zinc/18/65/85/194186585.db2.gz SEBGSXRJEOWHAU-UHFFFAOYSA-N 0 0 469.570 6.443 50 5 JKBARN O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccccc1[N+](=O)[O-] ZINC000002983853 194195006 /nfs/dbraw/zinc/19/50/06/194195006.db2.gz MIGVQNVSVSTKGC-UHFFFAOYSA-N 0 0 487.324 5.837 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(CC)ccc4o3)c2)cc1[N+](=O)[O-] ZINC000002983900 194195021 /nfs/dbraw/zinc/19/50/21/194195021.db2.gz VZBBWBZFXZIMKN-UHFFFAOYSA-N 0 0 490.541 5.491 50 5 JKBARN COc1ccc(C(=O)Nc2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)cc1[N+](=O)[O-] ZINC000002975165 194190742 /nfs/dbraw/zinc/19/07/42/194190742.db2.gz STYRIJXVVHPRLJ-UHFFFAOYSA-N 0 0 479.317 5.359 50 5 JKBARN COc1cc2nc(SCc3cccc([N+](=O)[O-])c3)n(CCC3=CCCCC3)c(=O)c2cc1OC ZINC000002975846 194190968 /nfs/dbraw/zinc/19/09/68/194190968.db2.gz XKYSAJHVYHUPGX-UHFFFAOYSA-N 0 0 481.574 5.505 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)cc1[N+](=O)[O-] ZINC000002978614 194192319 /nfs/dbraw/zinc/19/23/19/194192319.db2.gz SALPJLOWXUUOOU-UHFFFAOYSA-N 0 0 496.932 5.500 50 5 JKBARN Cc1c(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cccc1-c1nc2cc(Cl)ccc2o1 ZINC000002984723 194195177 /nfs/dbraw/zinc/19/51/77/194195177.db2.gz SPWRMQRQUBWJPW-UXBLZVDNSA-N 0 0 468.296 6.670 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1cccc(Cl)c1)CC2 ZINC000003006618 194201636 /nfs/dbraw/zinc/20/16/36/194201636.db2.gz LGUAGQKDKKIEBL-QFIPXVFZSA-N 0 0 482.920 5.084 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000003006665 194201705 /nfs/dbraw/zinc/20/17/05/194201705.db2.gz SHSXKWHFEKXTDQ-DEOSSOPVSA-N 0 0 476.529 5.047 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-] ZINC000002991156 194196573 /nfs/dbraw/zinc/19/65/73/194196573.db2.gz XNFCCUXAZHPIRY-UHFFFAOYSA-N 0 0 496.932 5.582 50 5 JKBARN Cc1c(Cl)cccc1NC(=O)CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000003038216 194214450 /nfs/dbraw/zinc/21/44/50/194214450.db2.gz XZXFGWOMCPMNOL-UHFFFAOYSA-N 0 0 455.854 5.828 50 5 JKBARN NC(=O)c1cc2c(ccc3ccccc32)o/c1=N\c1cc(C(F)(F)F)ccc1N1CCCCC1 ZINC000003037887 194214512 /nfs/dbraw/zinc/21/45/12/194214512.db2.gz CXFLPYPNADLTFR-GDWJVWIDSA-N 0 0 465.475 5.926 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Nc2ccc(-c3noc(-c4ccc([N+](=O)[O-])cc4Cl)n3)cc2)cc1 ZINC000003013691 194206986 /nfs/dbraw/zinc/20/69/86/194206986.db2.gz YQKCTSOTXVJNHY-UHFFFAOYSA-N 0 0 476.920 6.515 50 5 JKBARN Cc1ccc(NC(=O)CSc2nc3ccccc3nc2Cc2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000003018050 194207885 /nfs/dbraw/zinc/20/78/85/194207885.db2.gz IASXFFFGJNZMCB-UHFFFAOYSA-N 0 0 458.543 5.476 50 5 JKBARN O=C(CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-])NCc1cccs1 ZINC000003020706 194208484 /nfs/dbraw/zinc/20/84/84/194208484.db2.gz JFWQHRSRUGLMHJ-UHFFFAOYSA-N 0 0 479.942 5.110 50 5 JKBARN CSc1ccccc1NC(=O)c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000003020561 194208497 /nfs/dbraw/zinc/20/84/97/194208497.db2.gz QJBAGAHZUIOUBD-UHFFFAOYSA-N 0 0 462.936 5.055 50 5 JKBARN CCCCCNC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-] ZINC000003020740 194208684 /nfs/dbraw/zinc/20/86/84/194208684.db2.gz FVDCNYFCEPICFM-UHFFFAOYSA-N 0 0 453.923 5.038 50 5 JKBARN CC[C@@H](C)[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000003061866 194222494 /nfs/dbraw/zinc/22/24/94/194222494.db2.gz ROHPLNXPHHJSRY-MZNJEOGPSA-N 0 0 461.949 6.047 50 5 JKBARN CC[C@@H](C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000003061864 194222518 /nfs/dbraw/zinc/22/25/18/194222518.db2.gz ROHPLNXPHHJSRY-OSPHWJPCSA-N 0 0 461.949 6.047 50 5 JKBARN CC(C)(C)NC(=O)C[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000003096219 194225301 /nfs/dbraw/zinc/22/53/01/194225301.db2.gz RFDSLVZYNFSLJR-IBGZPJMESA-N 0 0 458.307 6.657 50 5 JKBARN O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)Nc1cccc([N+](=O)[O-])c1 ZINC000003095143 194225304 /nfs/dbraw/zinc/22/53/04/194225304.db2.gz OCEWDRFAJJOSBR-UHFFFAOYSA-N 0 0 498.973 5.841 50 5 JKBARN Cc1ccc(-n2c(Sc3ccccc3[N+](=O)[O-])nnc2Sc2ccccc2[N+](=O)[O-])cc1 ZINC000003123918 194228635 /nfs/dbraw/zinc/22/86/35/194228635.db2.gz ADABLVRETTYYDG-UHFFFAOYSA-N 0 0 465.516 5.695 50 5 JKBARN CC(C)c1c2ccccc2c(Br)c2cc(Br)c(Br)cc21 ZINC000003132852 194229859 /nfs/dbraw/zinc/22/98/59/194229859.db2.gz KJIBHGOQKJHKOC-UHFFFAOYSA-N 0 0 457.003 7.404 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)N(c1ccc(-c3nc4ccccc4o3)cc1)C2=O ZINC000003142890 194231487 /nfs/dbraw/zinc/23/14/87/194231487.db2.gz LMSJDHJPJWSMNV-UHFFFAOYSA-N 0 0 489.443 5.435 50 5 JKBARN CC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)C[C@@H]1C ZINC000003170582 194233610 /nfs/dbraw/zinc/23/36/10/194233610.db2.gz KPCVRYXPCAIGRR-HJPURHCSSA-N 0 0 463.921 5.781 50 5 JKBARN O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1Cl)c1ccc([N+](=O)[O-])s1 ZINC000003187598 194236447 /nfs/dbraw/zinc/23/64/47/194236447.db2.gz AUQBGISEYYQCDS-UHFFFAOYSA-N 0 0 465.712 5.556 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Oc2ccc3ccccc3c2Sc2ccccc2[N+](=O)[O-])cc1 ZINC000003191455 194236912 /nfs/dbraw/zinc/23/69/12/194236912.db2.gz YJSUTMKXUWLEGP-UHFFFAOYSA-N 0 0 457.551 7.416 50 5 JKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1 ZINC000003191930 194236919 /nfs/dbraw/zinc/23/69/19/194236919.db2.gz HTDQHSBVEXHLBQ-FMIVXFBMSA-N 0 0 497.381 6.131 50 5 JKBARN Cc1nn(-c2ccccc2)c(OC(=O)/C=C/c2ccccc2)c1Sc1ccccc1[N+](=O)[O-] ZINC000003193367 194237246 /nfs/dbraw/zinc/23/72/46/194237246.db2.gz CVIXBEDZNWENCR-WUKNDPDISA-N 0 0 457.511 5.859 50 5 JKBARN O=C(Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000003109173 194226952 /nfs/dbraw/zinc/22/69/52/194226952.db2.gz UDXHLJILODRMAM-UHFFFAOYSA-N 0 0 495.922 7.508 50 5 JKBARN Cc1ccc(C(=O)C[C@@H](SCc2c(C)c(C)c(C)c(C)c2C)c2cccc([N+](=O)[O-])c2)cc1 ZINC000003119264 194228291 /nfs/dbraw/zinc/22/82/91/194228291.db2.gz YSUCDSJJACBPSP-MUUNZHRXSA-N 0 0 461.627 7.693 50 5 JKBARN CCCCn1c2ccc(Br)cc2c2nc3cc(OCCC)c(OCCC)cc3nc21 ZINC000003221633 194242638 /nfs/dbraw/zinc/24/26/38/194242638.db2.gz PIBVSETZACPMOA-UHFFFAOYSA-N 0 0 470.411 6.878 50 5 JKBARN Cc1ccc(-n2cnc3c(c4nc5ccccc5nc4n3-c3ccc(Cl)c(Cl)c3)c2=O)cc1 ZINC000003208263 194239325 /nfs/dbraw/zinc/23/93/25/194239325.db2.gz LHHGQJFBFANOKB-UHFFFAOYSA-N 0 0 472.335 5.888 50 5 JKBARN O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000003231289 194246078 /nfs/dbraw/zinc/24/60/78/194246078.db2.gz YAMMIEAKCXHHQT-UHFFFAOYSA-N 0 0 470.264 5.937 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1cccs1 ZINC000003283029 194262836 /nfs/dbraw/zinc/26/28/36/194262836.db2.gz GIUYUAPUYSSKLB-UHFFFAOYSA-N 0 0 482.539 5.317 50 5 JKBARN CCOC(=O)c1[nH]c(COC(=O)c2c3ccccc3cc3ccccc32)c(C(=O)OCC)c1C ZINC000003300789 194272354 /nfs/dbraw/zinc/27/23/54/194272354.db2.gz CEHNYIUOWFYNDP-UHFFFAOYSA-N 0 0 459.498 5.340 50 5 JKBARN Cc1ccc(-c2nc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)[nH]c2-c2ccc(C)cc2)cc1 ZINC000003309981 194276419 /nfs/dbraw/zinc/27/64/19/194276419.db2.gz CFUMYCCSNPHIJA-UHFFFAOYSA-N 0 0 473.554 6.428 50 5 JKBARN Cc1cc(Nc2nc3ccccc3nc2Nc2cc(C)cc(C)c2)n(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000003311067 194276692 /nfs/dbraw/zinc/27/66/92/194276692.db2.gz VSUCBRHMCRXCRI-UHFFFAOYSA-N 0 0 465.517 6.136 50 5 JKBARN Cc1nn(-c2ccc(Cl)cc2)c2c1[C@H](c1ccc([N+](=O)[O-])cc1)N1c3ccccc3C=CC1=N2 ZINC000003290140 194266691 /nfs/dbraw/zinc/26/66/91/194266691.db2.gz CECWYTLINZQJRY-VWLOTQADSA-N 0 0 467.916 6.409 50 5 JKBARN COc1cc(/C=C/C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)ccc1OC(F)F ZINC000003297831 194271327 /nfs/dbraw/zinc/27/13/27/194271327.db2.gz VOPNOGVUBCRWFJ-YRNVUSSQSA-N 0 0 452.409 5.313 50 5 JKBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cc(-c2cccs2)nn1-c1ccccc1 ZINC000003297932 194271361 /nfs/dbraw/zinc/27/13/61/194271361.db2.gz JDAFMKFCJCOCOY-UHFFFAOYSA-N 0 0 478.529 6.217 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](OC(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000003316330 194278906 /nfs/dbraw/zinc/27/89/06/194278906.db2.gz YNHFHWUTTWYPOV-LJQANCHMSA-N 0 0 489.709 5.548 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](OC(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000003316328 194278920 /nfs/dbraw/zinc/27/89/20/194278920.db2.gz YNHFHWUTTWYPOV-IBGZPJMESA-N 0 0 489.709 5.548 50 5 JKBARN CC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCc3cc(=O)oc4ccc5ccccc5c34)c2C1 ZINC000003336868 194288253 /nfs/dbraw/zinc/28/82/53/194288253.db2.gz LXFQGOLXOCQNMC-NRFANRHFSA-N 0 0 491.587 7.002 50 5 JKBARN Cc1cccc(N(C(=O)CCc2ccccc2Cl)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000003331759 194285892 /nfs/dbraw/zinc/28/58/92/194285892.db2.gz OPODBFJRUWVTEE-UHFFFAOYSA-N 0 0 477.973 6.978 50 5 JKBARN Cn1cnnc1Sc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1[N+](=O)[O-] ZINC000003335537 194287710 /nfs/dbraw/zinc/28/77/10/194287710.db2.gz KIXDFYQXDMEGFH-UHFFFAOYSA-N 0 0 492.586 5.129 50 5 JKBARN CCCCc1ccc(-n2c(=O)c3ccccc3nc2Sc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000003337463 194288536 /nfs/dbraw/zinc/28/85/36/194288536.db2.gz CNWWHSPZKJYTSM-UHFFFAOYSA-N 0 0 465.962 6.441 50 5 JKBARN O=c1cc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2c(ccc3ccccc32)o1 ZINC000003337100 194288637 /nfs/dbraw/zinc/28/86/37/194288637.db2.gz ITLUKRGYRKAFQH-UHFFFAOYSA-N 0 0 473.557 6.758 50 5 JKBARN Cc1ccc(-n2c(SCc3cc(=O)oc4ccc5ccccc5c34)nnc2-c2ccccc2)cc1C ZINC000003355246 194297682 /nfs/dbraw/zinc/29/76/82/194297682.db2.gz WMEVKYUDCXSBGR-UHFFFAOYSA-N 0 0 489.600 7.103 50 5 JKBARN O=c1nc(CSc2nc3ccc([N+](=O)[O-])cc3s2)[nH]c2scc(-c3ccccc3)c21 ZINC000003376119 194307540 /nfs/dbraw/zinc/30/75/40/194307540.db2.gz GJKQUQKIHDXKSS-UHFFFAOYSA-N 0 0 452.542 5.462 50 5 JKBARN COc1cc(-c2nnc(SCc3cc(=O)oc4ccc5ccccc5c34)o2)cc(OC)c1OC ZINC000003364820 194302666 /nfs/dbraw/zinc/30/26/66/194302666.db2.gz BXMWNWPZRAFATC-UHFFFAOYSA-N 0 0 476.510 5.314 50 5 JKBARN COc1ccc(-n2c(SCc3cc([N+](=O)[O-])cc4c3OCOC4)nnc2-c2ccccc2)cc1 ZINC000003399818 194312653 /nfs/dbraw/zinc/31/26/53/194312653.db2.gz VIWUDLLURMRQFF-UHFFFAOYSA-N 0 0 476.514 5.010 50 5 JKBARN CCOc1ccc([N+](=O)[O-])cc1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 ZINC000003462278 194330723 /nfs/dbraw/zinc/33/07/23/194330723.db2.gz NGGJAAWGMDIJQT-HSZRJFAPSA-N 0 0 487.541 5.641 50 5 JKBARN O=c1cc(CSc2nnc(COc3ccccc3Cl)n2C2CC2)c2c(ccc3ccccc32)o1 ZINC000003435207 194323906 /nfs/dbraw/zinc/32/39/06/194323906.db2.gz NNUATFFVPBMINT-UHFFFAOYSA-N 0 0 489.984 6.397 50 5 JKBARN Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cs1 ZINC000003451266 194329079 /nfs/dbraw/zinc/32/90/79/194329079.db2.gz BMZFRKVISUEIEX-UHFFFAOYSA-N 0 0 477.498 5.158 50 5 JKBARN O=C(Nc1ccc2c(cccc2[N+](=O)[O-])c1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003584648 194339020 /nfs/dbraw/zinc/33/90/20/194339020.db2.gz PTDVDWSDKIRICX-UHFFFAOYSA-N 0 0 475.844 5.793 50 5 JKBARN O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1cc(Sc2ccccc2)cc([N+](=O)[O-])c1 ZINC000003618072 194341379 /nfs/dbraw/zinc/34/13/79/194341379.db2.gz GTPOHOOXTQWJHK-UHFFFAOYSA-N 0 0 489.553 5.541 50 5 JKBARN CCCCN1c2ccccc2Oc2cc([N+](=O)[O-])cc(Oc3cccc(NC(C)=O)c3)c2C1=O ZINC000003619088 194341400 /nfs/dbraw/zinc/34/14/00/194341400.db2.gz UWYVNMWXIYBSBP-UHFFFAOYSA-N 0 0 461.474 5.898 50 5 JKBARN O=C1c2c(cc(Oc3ccccc3)cc2[N+](=O)[O-])Oc2ccccc2N1Cc1ccc([N+](=O)[O-])cc1 ZINC000003622304 194342576 /nfs/dbraw/zinc/34/25/76/194342576.db2.gz AIYKYLYNDMVYMD-UHFFFAOYSA-N 0 0 483.436 6.248 50 5 JKBARN CCOC(=O)c1ccc(N[C@H](CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(Br)cc2)cc1 ZINC000003672365 194359092 /nfs/dbraw/zinc/35/90/92/194359092.db2.gz MSZFQGBEVMMFHI-JOCHJYFZSA-N 0 0 497.345 5.960 50 5 JKBARN Cc1ccc(Sc2ccc(/C=C3/SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)o2)cc1 ZINC000003764461 194359801 /nfs/dbraw/zinc/35/98/01/194359801.db2.gz AGYAQQKJANLDNB-XDHOZWIPSA-N 0 0 452.513 5.884 50 5 JKBARN O=[N+]([O-])c1cccc(-c2csc(-n3nc(C(F)(F)F)cc3-c3ccc(Cl)cc3)n2)c1 ZINC000003765721 194360098 /nfs/dbraw/zinc/36/00/98/194360098.db2.gz BIBPRQKJRYFKET-UHFFFAOYSA-N 0 0 450.829 6.243 50 5 JKBARN O=[N+]([O-])c1ccc(-c2csc(-n3nc(C(F)(F)F)cc3-c3ccc(Br)cc3)n2)cc1 ZINC000003765722 194360104 /nfs/dbraw/zinc/36/01/04/194360104.db2.gz YNGRVOHBRZOJAL-UHFFFAOYSA-N 0 0 495.280 6.352 50 5 JKBARN CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000003769572 194360800 /nfs/dbraw/zinc/36/08/00/194360800.db2.gz ADODFAMUBUQOGX-WOJGMQOQSA-N 0 0 477.336 5.383 50 5 JKBARN O=c1c2ccccc2c2ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc1c2c37)c4c56 ZINC000003875800 194365910 /nfs/dbraw/zinc/36/59/10/194365910.db2.gz YKSGNOMLAIJTLT-UHFFFAOYSA-N 0 0 456.500 7.946 50 5 JKBARN Clc1cccc(-c2nc3c([nH]2)c2ccccc2c2ccc(I)cc32)c1 ZINC000003876950 194366107 /nfs/dbraw/zinc/36/61/07/194366107.db2.gz JIAHCRUUWQZHCB-UHFFFAOYSA-N 0 0 454.698 6.794 50 5 JKBARN CN(c1ccccc1)c1cc(N2CCN(c3cccc(Cl)c3)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000003880489 194366441 /nfs/dbraw/zinc/36/64/41/194366441.db2.gz NEHVTCXMDJSDCS-UHFFFAOYSA-N 0 0 467.913 5.251 50 5 JKBARN CCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc21 ZINC000004013081 194369588 /nfs/dbraw/zinc/36/95/88/194369588.db2.gz HHJMRDUAKBZDOL-UHFFFAOYSA-N 0 0 460.508 5.106 50 5 JKBARN CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 ZINC000003666930 194357174 /nfs/dbraw/zinc/35/71/74/194357174.db2.gz YPXUPIBHKRXBLM-UHFFFAOYSA-N 0 0 484.936 5.526 50 5 JKBARN O=C(Nc1cccc(Br)c1)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000003667429 194357216 /nfs/dbraw/zinc/35/72/16/194357216.db2.gz OPWZDPBHWJOIGX-UHFFFAOYSA-N 0 0 481.224 6.421 50 5 JKBARN O=[N+]([O-])c1c(Oc2cccc(OC(F)(F)F)c2)ncnc1Oc1cccc(OC(F)(F)F)c1 ZINC000004106749 194378360 /nfs/dbraw/zinc/37/83/60/194378360.db2.gz LUEMLCVBTMIERZ-UHFFFAOYSA-N 0 0 477.273 5.767 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1 ZINC000004144601 194381359 /nfs/dbraw/zinc/38/13/59/194381359.db2.gz RXOVQINGSLZIGD-UHFFFAOYSA-N 0 0 457.342 6.442 50 5 JKBARN CC(=O)c1ccc(NC(=O)c2ccc(Oc3cc(Sc4ccc(C)cc4)cc([N+](=O)[O-])c3)cc2)cc1 ZINC000008384697 194438538 /nfs/dbraw/zinc/43/85/38/194438538.db2.gz WRSXXOJZIULILT-UHFFFAOYSA-N 0 0 498.560 7.302 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN([P@](=O)(OCC(F)(F)F)Oc3ccc(Cl)cc3)CC2)cc1 ZINC000008386562 194439658 /nfs/dbraw/zinc/43/96/58/194439658.db2.gz FBKZPYMAROPPKT-HKBQPEDESA-N 0 0 479.779 5.136 50 5 JKBARN O=[N+]([O-])c1cccc(Cl)c1Sc1nnc(Sc2c(Cl)cccc2[N+](=O)[O-])s1 ZINC000008431047 194444892 /nfs/dbraw/zinc/44/48/92/194444892.db2.gz IUYCNTADYKRJFV-UHFFFAOYSA-N 0 0 461.333 5.964 50 5 JKBARN CC(C)(C)c1ccc(-c2nnc(Sc3ncc([N+](=O)[O-])cc3[N+](=O)[O-])n2-c2ccccc2)cc1 ZINC000008407931 194442718 /nfs/dbraw/zinc/44/27/18/194442718.db2.gz KIMGPONDUUOCAI-UHFFFAOYSA-N 0 0 476.518 5.594 50 5 JKBARN Cc1c(Cl)cccc1NC(=S)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008628948 194472420 /nfs/dbraw/zinc/47/24/20/194472420.db2.gz URUZMHVZRVZWSE-UHFFFAOYSA-N 0 0 472.920 5.485 50 5 JKBARN CCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)c4ccccc4)c3)CC2)c1 ZINC000009008875 194503139 /nfs/dbraw/zinc/50/31/39/194503139.db2.gz QZMWCSMAMQISMG-FQEVSTJZSA-N 0 0 474.561 5.129 50 5 JKBARN CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 ZINC000009007930 194502588 /nfs/dbraw/zinc/50/25/88/194502588.db2.gz IYQXIDMUFBFCBY-RUZDIDTESA-N 0 0 487.541 5.079 50 5 JKBARN CCC1=NN(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2cccc([N+](=O)[O-])c2)c2ccccc21 ZINC000009012909 194504655 /nfs/dbraw/zinc/50/46/55/194504655.db2.gz ZESFWAGXSZEGDL-VWLOTQADSA-N 0 0 471.542 5.495 50 5 JKBARN CCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000009057821 194515907 /nfs/dbraw/zinc/51/59/07/194515907.db2.gz AKFGZHPVTUVYMJ-UHFFFAOYSA-N 0 0 462.351 5.155 50 5 JKBARN CN(C)c1ccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2c[nH]c3ccccc32)cc1 ZINC000009127449 194553966 /nfs/dbraw/zinc/55/39/66/194553966.db2.gz KJCNIYAAQOJHQD-NRFANRHFSA-N 0 0 462.937 5.357 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000009127610 194554404 /nfs/dbraw/zinc/55/44/04/194554404.db2.gz VTRYPVFNZMCXQB-INIZCTEOSA-N 0 0 487.541 5.242 50 5 JKBARN O=[N+]([O-])c1ccc(COc2ccc(-c3n[nH]cc3-c3ccc(Br)cc3)c(O)c2)cc1 ZINC000009210040 194597966 /nfs/dbraw/zinc/59/79/66/194597966.db2.gz HIVCURHVHXYWOB-UHFFFAOYSA-N 0 0 466.291 5.699 50 5 JKBARN CCCCC(=O)Oc1cn(-c2ccc(C)c(Cl)c2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009242789 194627655 /nfs/dbraw/zinc/62/76/55/194627655.db2.gz JFBMGYGUVSZAAO-UHFFFAOYSA-N 0 0 489.019 7.226 50 5 JKBARN CCCCC(=O)Oc1cn(Cc2ccc(OC)cc2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009243018 194627966 /nfs/dbraw/zinc/62/79/66/194627966.db2.gz JXNHFXHHHKMBPC-UHFFFAOYSA-N 0 0 484.600 6.332 50 5 JKBARN CCCCC(=O)Oc1cn(Cc2cccs2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009243153 194628326 /nfs/dbraw/zinc/62/83/26/194628326.db2.gz FQPYSPMSNTXDPJ-UHFFFAOYSA-N 0 0 460.603 6.385 50 5 JKBARN CCn1c(SCC(=O)Nc2nc(-c3ccc(C)c([N+](=O)[O-])c3)cs2)nnc1-c1cccc(C)c1 ZINC000009305029 194676790 /nfs/dbraw/zinc/67/67/90/194676790.db2.gz YVZMYALDTPHJOP-UHFFFAOYSA-N 0 0 494.602 5.344 50 5 JKBARN COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009309331 194681379 /nfs/dbraw/zinc/68/13/79/194681379.db2.gz XTYMJBQCEKXRIT-UHFFFAOYSA-N 0 0 482.949 5.709 50 5 JKBARN CC1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCc4ccc(Cl)cc4Cl)n23)CO1 ZINC000009344676 194702573 /nfs/dbraw/zinc/70/25/73/194702573.db2.gz HHVOFVMQYKDNIF-UHFFFAOYSA-N 0 0 491.429 5.437 50 5 JKBARN Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2ccc3c4ccccc4c(=O)oc3c2C)cc1 ZINC000009424497 194766297 /nfs/dbraw/zinc/76/62/97/194766297.db2.gz FBCMTZPYRAZIQE-UHFFFAOYSA-N 0 0 493.581 5.007 50 5 JKBARN Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000009614918 194822330 /nfs/dbraw/zinc/82/23/30/194822330.db2.gz NYDUOUXTTSUJCP-UHFFFAOYSA-N 0 0 453.351 5.334 50 5 JKBARN O=C(COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)Nc1c(Cl)cccc1C(F)(F)F ZINC000009634173 194835317 /nfs/dbraw/zinc/83/53/17/194835317.db2.gz HNZJBGSSVKRFEN-UHFFFAOYSA-N 0 0 485.846 5.053 50 5 JKBARN C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000009671183 194873819 /nfs/dbraw/zinc/87/38/19/194873819.db2.gz BTADKXIMZDCUGE-CYBMUJFWSA-N 0 0 498.927 5.149 50 5 JKBARN Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)nc3ccccc3c2=O)cc1 ZINC000009662517 194858821 /nfs/dbraw/zinc/85/88/21/194858821.db2.gz GUQNAMNUPWFQDU-OAHLLOKOSA-N 0 0 494.960 5.375 50 5 JKBARN COC[C@H](C)n1c(C)cc(C(=O)COc2ccc([N+](=O)[O-])cc2-c2ccc(OC)cc2)c1C ZINC000009739872 194933582 /nfs/dbraw/zinc/93/35/82/194933582.db2.gz LCGXDCUIJMSQPO-KRWDZBQOSA-N 0 0 452.507 5.158 50 5 JKBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4C5CC6CC(C5)CC4C6)c3)CC2)cc1 ZINC000009891889 195015391 /nfs/dbraw/zinc/01/53/91/195015391.db2.gz YUPOCLBSRHHJAC-UHFFFAOYSA-N 0 0 474.605 5.102 50 5 JKBARN O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 ZINC000009891896 195015447 /nfs/dbraw/zinc/01/54/47/195015447.db2.gz DALWYLFOICMDAL-UHFFFAOYSA-N 0 0 488.632 5.462 50 5 JKBARN O=C(Cc1cccc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 ZINC000009892480 195016390 /nfs/dbraw/zinc/01/63/90/195016390.db2.gz WRRCVEFINBKBCB-UHFFFAOYSA-N 0 0 480.568 5.251 50 5 JKBARN O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1cccc([N+](=O)[O-])c1 ZINC000009892790 195016838 /nfs/dbraw/zinc/01/68/38/195016838.db2.gz UGJCYHBGBPPUBD-UHFFFAOYSA-N 0 0 452.879 5.183 50 5 JKBARN O=C1c2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)[C@@H](c2cccs2)N1Cc1ccccc1 ZINC000009907577 195018155 /nfs/dbraw/zinc/01/81/55/195018155.db2.gz OENPERMUJDYSOE-RUZDIDTESA-N 0 0 455.539 6.018 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)n1nc(NCc2ccccc2Cl)nc1NCc1ccccc1Cl ZINC000009948588 195031293 /nfs/dbraw/zinc/03/12/93/195031293.db2.gz VUTJSZKPICEAFE-UHFFFAOYSA-N 0 0 497.342 5.406 50 5 JKBARN CCc1ccc(CNc2nc(NCc3ccc(CC)cc3)n(C(=O)c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000009948622 195031326 /nfs/dbraw/zinc/03/13/26/195031326.db2.gz LJIJHBMUTWRFTE-UHFFFAOYSA-N 0 0 484.560 5.224 50 5 JKBARN COc1ccc(NC(=O)C2(c3ccc(NC(=O)Cc4ccc([N+](=O)[O-])cc4)cc3)CCCC2)cc1 ZINC000009948905 195031802 /nfs/dbraw/zinc/03/18/02/195031802.db2.gz BTXXASIVHUETHY-UHFFFAOYSA-N 0 0 473.529 5.235 50 5 JKBARN CCc1ccc(C(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000012624710 195059175 /nfs/dbraw/zinc/05/91/75/195059175.db2.gz DJWIXAGWHPKGMR-JTHBVZDNSA-N 0 0 471.542 5.058 50 5 JKBARN CSc1ccc(CN(C)C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000012595345 195043232 /nfs/dbraw/zinc/04/32/32/195043232.db2.gz GEBKZTMLLKGGRQ-UHFFFAOYSA-N 0 0 467.513 5.211 50 5 JKBARN Cc1ccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])c(Br)c1 ZINC000012649172 195075141 /nfs/dbraw/zinc/07/51/41/195075141.db2.gz PZEIGBNFDHCCQX-UHFFFAOYSA-N 0 0 459.344 5.040 50 5 JKBARN CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)c1 ZINC000012650083 195075534 /nfs/dbraw/zinc/07/55/34/195075534.db2.gz GRFKINWKFFNXLG-UHFFFAOYSA-N 0 0 486.553 5.724 50 5 JKBARN O=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000012649928 195075562 /nfs/dbraw/zinc/07/55/62/195075562.db2.gz ICBJIGAHIOKIDU-UHFFFAOYSA-N 0 0 498.946 5.006 50 5 JKBARN O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000012651102 195075945 /nfs/dbraw/zinc/07/59/45/195075945.db2.gz HLOQADYYUSYLLK-UHFFFAOYSA-N 0 0 475.913 7.037 50 5 JKBARN CC(=O)N1CCN(c2ccc(NC(=O)c3sc4c(cccc4[N+](=O)[O-])c3Cl)cc2Cl)CC1 ZINC000012651328 195076106 /nfs/dbraw/zinc/07/61/06/195076106.db2.gz JJQMKGIBMNCDSQ-UHFFFAOYSA-N 0 0 493.372 5.037 50 5 JKBARN Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)oc2c1 ZINC000012651188 195076109 /nfs/dbraw/zinc/07/61/09/195076109.db2.gz HOHBAQLLSUBNIQ-UHFFFAOYSA-N 0 0 492.919 5.454 50 5 JKBARN O=C(C1CCCCC1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000012631410 195063920 /nfs/dbraw/zinc/06/39/20/195063920.db2.gz MZOBLMHJOUWZBD-GGPYAICQSA-N 0 0 488.544 6.206 50 5 JKBARN C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)c3ccc(C4CCCCC4)cc3)cc2[N+](=O)[O-])C1 ZINC000012660339 195080105 /nfs/dbraw/zinc/08/01/05/195080105.db2.gz LEZAINMZBDRYKA-WOJBJXKFSA-N 0 0 478.589 6.165 50 5 JKBARN Cc1noc(-c2ccc(C(=O)O[C@H](C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3)cc2)n1 ZINC000012806459 195141854 /nfs/dbraw/zinc/14/18/54/195141854.db2.gz CJZJIKBZNSMGKL-NRFANRHFSA-N 0 0 492.875 5.143 50 5 JKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000012849504 195153886 /nfs/dbraw/zinc/15/38/86/195153886.db2.gz LQJAANIXPOVHFQ-UHFFFAOYSA-N 0 0 461.477 6.855 50 5 JKBARN Cc1cc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(C)cc1I ZINC000012855110 195156981 /nfs/dbraw/zinc/15/69/81/195156981.db2.gz HMTRPAAVDVLLIC-UHFFFAOYSA-N 0 0 479.318 5.059 50 5 JKBARN O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000012855090 195157010 /nfs/dbraw/zinc/15/70/10/195157010.db2.gz ZBRUIXAGNANHBL-UHFFFAOYSA-N 0 0 462.472 5.456 50 5 JKBARN Cc1cc(CSc2ncccc2C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)no1 ZINC000012903337 195178242 /nfs/dbraw/zinc/17/82/42/195178242.db2.gz BVWYFUFOBURFTN-UHFFFAOYSA-N 0 0 458.495 5.287 50 5 JKBARN CC(C)(C)c1ccc(N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)c([N+](=O)[O-])c1 ZINC000020616412 195188080 /nfs/dbraw/zinc/18/80/80/195188080.db2.gz KNSJBAIHDBJEKZ-UHFFFAOYSA-N 0 0 462.116 6.307 50 5 JKBARN CCC(=O)OCCNc1cc(Sc2cc(C(C)(C)C)ccc2C)c2nonc2c1[N+](=O)[O-] ZINC000020684546 195204900 /nfs/dbraw/zinc/20/49/00/195204900.db2.gz ODDAWRPVZKDYFP-UHFFFAOYSA-N 0 0 458.540 5.253 50 5 JKBARN O=C(CSc1nc2ccccc2nc1Cc1cccc([N+](=O)[O-])c1)Nc1ccc(F)c(Cl)c1 ZINC000020663725 195197098 /nfs/dbraw/zinc/19/70/98/195197098.db2.gz LBFXVMSLTYQSON-UHFFFAOYSA-N 0 0 482.924 5.652 50 5 JKBARN CC(C)c1ccc(NC(=O)c2ccc(N3CCN(c4ccccc4Cl)CC3)c([N+](=O)[O-])c2)cc1 ZINC000020664696 195197753 /nfs/dbraw/zinc/19/77/53/195197753.db2.gz AIRDFBBBDPUDRA-UHFFFAOYSA-N 0 0 478.980 5.951 50 5 JKBARN CCCCCNC(=O)c1cc(-c2ccc(OCC)cc2)nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c21 ZINC000020849685 195230907 /nfs/dbraw/zinc/23/09/07/195230907.db2.gz XEKNLDLCPSJBKT-UHFFFAOYSA-N 0 0 473.533 5.519 50 5 JKBARN O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(NCCC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000020739148 195214298 /nfs/dbraw/zinc/21/42/98/195214298.db2.gz XIGANSGTOBXVDP-JWQCQUIFSA-N 0 0 481.552 5.685 50 5 JKBARN O=C(Nc1cc(Sc2ccc(F)cc2)cc([N+](=O)[O-])c1)[C@H]1CCCN1C(=O)OCc1ccccc1 ZINC000020767525 195222742 /nfs/dbraw/zinc/22/27/42/195222742.db2.gz AFGSRKFKPFHNGR-HSZRJFAPSA-N 0 0 495.532 5.625 50 5 JKBARN COc1ccccc1-c1csc(-c2c(N)c(C(=O)c3cccc([N+](=O)[O-])c3)n3ccccc23)n1 ZINC000020867696 195234767 /nfs/dbraw/zinc/23/47/67/195234767.db2.gz XZDWXCBAHAJWAN-UHFFFAOYSA-N 0 0 470.510 5.460 50 5 JKBARN COC(=O)c1ccc2c(=O)[nH]c(C(Cl)=Cc3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)nc2c1 ZINC000021191284 195291247 /nfs/dbraw/zinc/29/12/47/195291247.db2.gz PBSHLSLGLGAQLO-YBEGLDIGSA-N 0 0 486.267 5.268 50 5 JKBARN Cc1ccc([P@](=Nc2cc([N+](=O)[O-])ccc2C)(Oc2cccc3cccnc32)C(C)(C)C)o1 ZINC000021487139 195303100 /nfs/dbraw/zinc/30/31/00/195303100.db2.gz OSTUHXQXGIHFHE-XIFFEERXSA-N 0 0 463.474 7.304 50 5 JKBARN O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc2oc(C(F)(F)F)nc2c1 ZINC000062566455 195421798 /nfs/dbraw/zinc/42/17/98/195421798.db2.gz PNGQDSALRMCGLD-UHFFFAOYSA-N 0 0 465.331 5.504 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000096275893 130012896 /nfs/dbraw/zinc/01/28/96/130012896.db2.gz MFMRTQRZUWMZME-XMMPIXPASA-N 0 0 487.531 5.118 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000096275892 130012929 /nfs/dbraw/zinc/01/29/29/130012929.db2.gz MFMRTQRZUWMZME-DEOSSOPVSA-N 0 0 487.531 5.118 50 5 JKBARN C[C@@H](c1ccccc1)N(CCc1nc(-c2cccc(Cl)c2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000096275991 130012941 /nfs/dbraw/zinc/01/29/41/130012941.db2.gz GFHRZDLYZTXOMM-KRWDZBQOSA-N 0 0 476.920 5.744 50 5 JKBARN O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(C(F)(F)F)c1)NCCc1ccccn1 ZINC000096276832 130015857 /nfs/dbraw/zinc/01/58/57/130015857.db2.gz MJSXXNBKHQEKIV-HXUWFJFHSA-N 0 0 482.462 5.371 50 5 JKBARN O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(C(F)(F)F)c1)NCCc1ccccn1 ZINC000096276831 130015971 /nfs/dbraw/zinc/01/59/71/130015971.db2.gz MJSXXNBKHQEKIV-FQEVSTJZSA-N 0 0 482.462 5.371 50 5 JKBARN O=C(c1ccc(C(F)(F)F)cc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C1CCCCC1 ZINC000096277431 130017115 /nfs/dbraw/zinc/01/71/15/130017115.db2.gz FKIHAERZFGSPMC-UHFFFAOYSA-N 0 0 488.466 5.681 50 5 JKBARN COCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(C)cc1 ZINC000096277843 130019006 /nfs/dbraw/zinc/01/90/06/130019006.db2.gz QJSONUBKUSUOHV-XMMPIXPASA-N 0 0 471.557 5.191 50 5 JKBARN CCC(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cc(C)ccc4C)cn32)CC1 ZINC000096288318 130031979 /nfs/dbraw/zinc/03/19/79/130031979.db2.gz QLZPBUKPJKEATE-UHFFFAOYSA-N 0 0 497.599 5.248 50 5 JKBARN O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Cl)c1)NC[C@H]1COc2ccccc2O1 ZINC000096290022 130038305 /nfs/dbraw/zinc/03/83/05/130038305.db2.gz FLMHYJNLZXHKCP-VQTJNVASSA-N 0 0 491.931 5.208 50 5 JKBARN O=C(C[C@H](c1c[nH]c2cc(-c3ccccn3)ccc21)c1cccc([N+](=O)[O-])c1)NCc1ccncc1 ZINC000096290569 130040461 /nfs/dbraw/zinc/04/04/61/130040461.db2.gz RPGRRXZVGXTJBP-DEOSSOPVSA-N 0 0 477.524 5.372 50 5 JKBARN O=C(Nc1ccc2c(c1)S(=O)(=O)N=C(C1CCCC1)N2c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000096292791 130045641 /nfs/dbraw/zinc/04/56/41/130045641.db2.gz CGUCLVCNDZRZLB-UHFFFAOYSA-N 0 0 490.541 5.276 50 5 JKBARN COc1ccc(-c2noc(CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](C)c3ccccc3)n2)cc1 ZINC000096293145 130046698 /nfs/dbraw/zinc/04/66/98/130046698.db2.gz INFQSLHJFGUZBL-SFHVURJKSA-N 0 0 472.501 5.100 50 5 JKBARN Cc1ccc(-c2noc(CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](C)c3ccccc3)n2)cc1 ZINC000096293053 130046702 /nfs/dbraw/zinc/04/67/02/130046702.db2.gz VJESNPHYKLNILQ-IBGZPJMESA-N 0 0 456.502 5.399 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCc1nc(-c2ccc(Cl)cc2)no1)C1CCCCC1 ZINC000096293272 130047184 /nfs/dbraw/zinc/04/71/84/130047184.db2.gz MNRGCYQMNIAJMP-UHFFFAOYSA-N 0 0 454.914 5.316 50 5 JKBARN CCCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000103068885 130469436 /nfs/dbraw/zinc/46/94/36/130469436.db2.gz IJQMVUZCLQOYIP-UHFFFAOYSA-N 0 0 462.428 5.149 50 5 JKBARN CC(C)(C)CNc1cc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1[N+](=O)[O-] ZINC000004125131 518670963 /nfs/dbraw/zinc/67/09/63/518670963.db2.gz KKBUJMRIUNHIII-UHFFFAOYSA-N 0 0 468.642 5.308 50 5 JKBARN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000012860492 518979659 /nfs/dbraw/zinc/97/96/59/518979659.db2.gz KVFGDIJNQLHQKX-INIZCTEOSA-N 0 0 484.622 5.149 50 5 JKBARN CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000027522218 519015899 /nfs/dbraw/zinc/01/58/99/519015899.db2.gz AIUFPWSRPYBGQR-HAHDFKILSA-N 0 0 488.500 5.210 50 5 JKBARN CC(C)Cc1nc2sc3c(ncnc3SCC(=O)c3ccc([N+](=O)[O-])cc3)c2c2c1CCC2 ZINC000002209869 519460537 /nfs/dbraw/zinc/46/05/37/519460537.db2.gz VRBYDVREIQHEND-UHFFFAOYSA-N 0 0 478.599 5.810 50 5 JKBARN CC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000033583369 519718805 /nfs/dbraw/zinc/71/88/05/519718805.db2.gz GYBMPIKIHUVVSV-SDNWHVSQSA-N 0 0 451.954 5.796 50 5 JKBARN CC(C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)nc2c1 ZINC000013946048 519840766 /nfs/dbraw/zinc/84/07/66/519840766.db2.gz URYKSZSDIYCCQQ-UHFFFAOYSA-N 0 0 467.481 7.039 50 5 JKBARN CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000022565992 519848027 /nfs/dbraw/zinc/84/80/27/519848027.db2.gz DFFUMHSSRAQJEI-VUUXHMSQSA-N 0 0 458.901 5.209 50 5 JKBARN CCCC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000009030728 519862271 /nfs/dbraw/zinc/86/22/71/519862271.db2.gz VDHLIZLASWSTDE-UHFFFAOYSA-N 0 0 456.520 5.050 50 5 JKBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c1=O ZINC000002265691 520139550 /nfs/dbraw/zinc/13/95/50/520139550.db2.gz OSVWZTCUVJDIGD-UHFFFAOYSA-N 0 0 489.579 6.656 50 5 JKBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)c1=O ZINC000002421777 520139608 /nfs/dbraw/zinc/13/96/08/520139608.db2.gz SRXKHFHIIBEODV-UHFFFAOYSA-N 0 0 465.479 5.883 50 5 JKBARN CCOP(=O)(OCC)[C@H](Nc1cccc([N+](=O)[O-])c1)c1cc(Cl)cc(Cl)c1OC ZINC000002870025 520241962 /nfs/dbraw/zinc/24/19/62/520241962.db2.gz PABSPHBYZYBDFE-SFHVURJKSA-N 0 0 463.254 6.287 50 5 JKBARN CCCCCSc1nnc2c(n1)O[C@@H](c1ccccc1[N+](=O)[O-])N(C(C)=O)c1ccccc1-2 ZINC000002094855 520274338 /nfs/dbraw/zinc/27/43/38/520274338.db2.gz INKANOPTSQXOQC-QFIPXVFZSA-N 0 0 465.535 5.173 50 5 JKBARN CCCOc1c(Cl)cc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1OC ZINC000002850152 520291483 /nfs/dbraw/zinc/29/14/83/520291483.db2.gz IJBAMCZJGAWUCE-PXNMLYILSA-N 0 0 451.262 5.044 50 5 JKBARN CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 ZINC000012436988 520544406 /nfs/dbraw/zinc/54/44/06/520544406.db2.gz FXDNQQOMWMAKBR-VWLOTQADSA-N 0 0 487.541 5.079 50 5 JKBARN CCOc1cc(-c2cc(-c3ccccc3O)nc3ccc4ccccc4c32)cc(Br)c1O ZINC000008856510 520612273 /nfs/dbraw/zinc/61/22/73/520612273.db2.gz IFVJKAUFJUWSCN-UHFFFAOYSA-N 0 0 486.365 7.294 50 5 JKBARN CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002984330 520614225 /nfs/dbraw/zinc/61/42/25/520614225.db2.gz LZEXXFXEKRYAQJ-UHFFFAOYSA-N 0 0 491.525 5.057 50 5 JKBARN CCCCOC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1 ZINC000020095931 520720990 /nfs/dbraw/zinc/72/09/90/520720990.db2.gz NYZYAIUHEANUMV-UHFFFAOYSA-N 0 0 460.442 5.145 50 5 JKBARN CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)c2c(c1)oc(=O)c1ccccc12 ZINC000003000271 520744147 /nfs/dbraw/zinc/74/41/47/520744147.db2.gz HEOBJQGRXZQNCT-JOCHJYFZSA-N 0 0 459.498 5.255 50 5 JKBARN CCOC(=O)CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)(F)F)cc1 ZINC000044088039 520813302 /nfs/dbraw/zinc/81/33/02/520813302.db2.gz RYURTHRVDIPHGR-UHFFFAOYSA-N 0 0 467.425 5.001 50 5 JKBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2nc(CC)n(Cc2ccccc2)c3=O)cc1 ZINC000002273981 520837190 /nfs/dbraw/zinc/83/71/90/520837190.db2.gz OURIWUKLFADRFI-UHFFFAOYSA-N 0 0 475.552 5.293 50 5 JKBARN CCCCOc1ccc(-n2cc(OC(=O)CCC)c3c4nc5ccccc5n4c(CCC)nc32)cc1 ZINC000002436881 520853646 /nfs/dbraw/zinc/85/36/46/520853646.db2.gz FZJJVSBMUWRSMZ-UHFFFAOYSA-N 0 0 484.600 6.663 50 5 JKBARN CCCCOc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000016115093 520861794 /nfs/dbraw/zinc/86/17/94/520861794.db2.gz LHUVFKWRJLBBRI-HKOYGPOVSA-N 0 0 459.502 5.183 50 5 JKBARN CCOc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c3ccccn32)cc1 ZINC000020441981 520922639 /nfs/dbraw/zinc/92/26/39/520922639.db2.gz STAMIEOASUSANY-UHFFFAOYSA-N 0 0 484.537 5.850 50 5 JKBARN CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000002265784 521083449 /nfs/dbraw/zinc/08/34/49/521083449.db2.gz ZRNIKNIJSNLHNY-HSZRJFAPSA-N 0 0 459.498 5.337 50 5 JKBARN CCOc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000008455690 521112792 /nfs/dbraw/zinc/11/27/92/521112792.db2.gz HKZSIYCWUQSZLL-UHFFFAOYSA-N 0 0 457.442 5.190 50 5 JKBARN CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)c2c(c1)oc(=O)c1ccccc12 ZINC000003000270 521135477 /nfs/dbraw/zinc/13/54/77/521135477.db2.gz HEOBJQGRXZQNCT-QFIPXVFZSA-N 0 0 459.498 5.255 50 5 JKBARN CCOc1ccc(OCc2ccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)o2)cc1 ZINC000013643565 521180133 /nfs/dbraw/zinc/18/01/33/521180133.db2.gz HSEBUDOKDFDSRK-UHFFFAOYSA-N 0 0 471.542 5.742 50 5 JKBARN CCC(=O)Nc1nc2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2s1 ZINC000013946225 521229763 /nfs/dbraw/zinc/22/97/63/521229763.db2.gz SHGBXZGZYNDTSE-FMIVXFBMSA-N 0 0 462.487 5.465 50 5 JKBARN CCCCc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3cc(C)ccc3n2)cc1 ZINC000002577106 521262017 /nfs/dbraw/zinc/26/20/17/521262017.db2.gz WEBUCOAQKOURQM-UHFFFAOYSA-N 0 0 482.536 6.501 50 5 JKBARN CCCCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C(=O)OCCC)cc1 ZINC000002110710 521265507 /nfs/dbraw/zinc/26/55/07/521265507.db2.gz JMUGIQOOHSYUGX-UHFFFAOYSA-N 0 0 466.559 6.485 50 5 JKBARN CCCCc1ccc(C(=O)N/C(=C\c2ccc(C)cc2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1 ZINC000027521149 521269018 /nfs/dbraw/zinc/26/90/18/521269018.db2.gz VYQIBUZWKBHIHV-ONUIUJJFSA-N 0 0 471.557 5.964 50 5 JKBARN CCC(C)(C)c1ccc(OCCCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)c(C(C)(C)CC)c1 ZINC000006462317 521370733 /nfs/dbraw/zinc/37/07/33/521370733.db2.gz ZOJZTSICWFNFHU-UHFFFAOYSA-N 0 0 483.605 6.555 50 5 JKBARN CCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)c(-c2ccc(OC)cc2)cc1-c1ccc(OC)cc1 ZINC000002276976 521426223 /nfs/dbraw/zinc/42/62/23/521426223.db2.gz CYVCSDDISWSTIO-UHFFFAOYSA-N 0 0 483.520 6.790 50 5 JKBARN CCOC(=O)c1cnc2c3ccccc3ccc2c1NCCOC(=O)c1cccc(Br)c1 ZINC000019792221 521574669 /nfs/dbraw/zinc/57/46/69/521574669.db2.gz KNFNPAQGSGUUJU-UHFFFAOYSA-N 0 0 493.357 5.596 50 5 JKBARN CCOC(=O)c1nc2ccccc2c(Nc2cc(Oc3ccc(F)cc3F)cc([N+](=O)[O-])c2)n1 ZINC000027534116 521598866 /nfs/dbraw/zinc/59/88/66/521598866.db2.gz TWQNSDPUELLFRW-UHFFFAOYSA-N 0 0 466.400 5.529 50 5 JKBARN CCOC(=O)c1sc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)nc1-c1ccccc1 ZINC000014809658 521613525 /nfs/dbraw/zinc/61/35/25/521613525.db2.gz BHLVLZHDDWLJHQ-UHFFFAOYSA-N 0 0 483.549 5.094 50 5 JKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCc1ccc(F)cc1 ZINC000095471441 521970685 /nfs/dbraw/zinc/97/06/85/521970685.db2.gz CDNAFZZMSFMIOK-QRVIBDJDSA-N 0 0 494.500 5.558 50 5 JKBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(C(F)(F)F)c2)c1=O ZINC000002420089 522071649 /nfs/dbraw/zinc/07/16/49/522071649.db2.gz DUYATWHMWZUGQI-LBPRGKRZSA-N 0 0 485.897 6.235 50 5 JKBARN COC(=O)c1cnc(Sc2ccccc2NC(=O)Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000012370031 522341801 /nfs/dbraw/zinc/34/18/01/522341801.db2.gz RTJFLPKCBDMKMX-UHFFFAOYSA-N 0 0 458.883 5.225 50 5 JKBARN COC(=O)c1cnc(Sc2ccccc2NC(=O)Nc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1 ZINC000012370033 522342861 /nfs/dbraw/zinc/34/28/61/522342861.db2.gz PJLBLAMLWJEXID-UHFFFAOYSA-N 0 0 493.328 5.878 50 5 JKBARN CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3ccc(OC)cc3c(=O)oc2c1C ZINC000002093858 522377245 /nfs/dbraw/zinc/37/72/45/522377245.db2.gz ZITYTRBUWDXMEU-SZNDQCEHSA-N 0 0 469.534 5.108 50 5 biogenic JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c(=O)n1CCc1ccccc1 ZINC000002304318 522468207 /nfs/dbraw/zinc/46/82/07/522468207.db2.gz ZBYVWRLWNBWRDU-UHFFFAOYSA-N 0 0 479.971 5.742 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)c(OC)c2)c(=O)n1CCC(C)C ZINC000002449791 522468915 /nfs/dbraw/zinc/46/89/15/522468915.db2.gz QUNRRMFWRVXTNQ-UHFFFAOYSA-N 0 0 499.615 5.163 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n1CCC(C)C ZINC000006150822 522469698 /nfs/dbraw/zinc/46/96/98/522469698.db2.gz SQKQTNZGRUBGHV-UHFFFAOYSA-N 0 0 490.951 5.454 50 5 JKBARN COc1cc([C@@H]2CC(=O)Oc3n[nH]c(-c4cccc([N+](=O)[O-])c4)c32)ccc1OCc1ccccc1 ZINC000012419507 522926211 /nfs/dbraw/zinc/92/62/11/522926211.db2.gz SXFSPAIFFAEYDU-FQEVSTJZSA-N 0 0 471.469 5.014 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000004283998 522975884 /nfs/dbraw/zinc/97/58/84/522975884.db2.gz NSMLDHTZOJRUBB-WUXMJOGZSA-N 0 0 468.893 5.496 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)N1CC(=O)Nc2sc3c(c2[C@H]1c1ccccc1)CCCC3 ZINC000020464612 522979011 /nfs/dbraw/zinc/97/90/11/522979011.db2.gz RFIOJUMLNMRPDN-HSZRJFAPSA-N 0 0 492.557 5.119 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)CCC1CCCCC1)CC2 ZINC000016943920 523038140 /nfs/dbraw/zinc/03/81/40/523038140.db2.gz LCXNYKRYAOZNCF-XMMPIXPASA-N 0 0 482.577 5.477 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(C/C=C/c1ccccc1[N+](=O)[O-])CC2 ZINC000016672233 523040267 /nfs/dbraw/zinc/04/02/67/523040267.db2.gz LSTUOAHBCXPCAT-KXZPLDGJSA-N 0 0 464.949 5.926 50 5 JKBARN COc1cc2c(cc1OC)[C@@H]1N(CC2)C(c2ccc(Cl)cc2Cl)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000012340612 523043122 /nfs/dbraw/zinc/04/31/22/523043122.db2.gz XOLOHUSZEUMZBZ-XMMPIXPASA-N 0 0 499.354 5.658 50 5 JKBARN COc1cc2c(cc1OC)[C@H]1N(CC2)C(c2ccc(Cl)cc2Cl)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000012340613 523053696 /nfs/dbraw/zinc/05/36/96/523053696.db2.gz XOLOHUSZEUMZBZ-DEOSSOPVSA-N 0 0 499.354 5.658 50 5 JKBARN COc1ccc(-c2cc(=O)c3c(C)oc(C)c3c(OC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1OC ZINC000016448481 523088429 /nfs/dbraw/zinc/08/84/29/523088429.db2.gz YUMDEAFLXOWGCV-UHFFFAOYSA-N 0 0 475.453 5.221 50 5 JKBARN COc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)c3ccccc3n2)cc1OC ZINC000008455700 523101264 /nfs/dbraw/zinc/10/12/64/523101264.db2.gz ILFSUAIYCUYCNL-UHFFFAOYSA-N 0 0 459.458 5.088 50 5 JKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3cc(C)ccc3n2)cc1 ZINC000002358937 523104061 /nfs/dbraw/zinc/10/40/61/523104061.db2.gz LAFATTGADNGEPR-UHFFFAOYSA-N 0 0 456.454 5.167 50 5 JKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c3cc(C)ccc3n2)cc1 ZINC000002227188 523104576 /nfs/dbraw/zinc/10/45/76/523104576.db2.gz BSSGTHWIYGFWIQ-UHFFFAOYSA-N 0 0 470.481 5.475 50 5 JKBARN COc1ccc(-c2nc(NC(=O)c3ccccc3Cl)sc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002916907 523221003 /nfs/dbraw/zinc/22/10/03/523221003.db2.gz JZTUJDSVIXESJK-UHFFFAOYSA-N 0 0 465.918 6.300 50 5 JKBARN CCc1c(C)sc(NC(=S)Nc2ccc(-c3ccccc3[N+](=O)[O-])cc2)c1C(=O)OC ZINC000002852708 523718117 /nfs/dbraw/zinc/71/81/17/523718117.db2.gz WJZMWIBZGXGRAW-UHFFFAOYSA-N 0 0 455.561 5.790 50 5 JKBARN CCc1c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)c1C)c(CC)c5C)c(CC)c4C)c(CC)c3C ZINC000004208896 523729823 /nfs/dbraw/zinc/72/98/23/523729823.db2.gz SEZHKQAQSTVZMK-UHFFFAOYSA-N 0 0 478.684 8.353 50 5 JKBARN CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 ZINC000016662441 523748158 /nfs/dbraw/zinc/74/81/58/523748158.db2.gz WSFCRRXLFQENNS-HWUWQJTLSA-N 0 0 492.531 5.310 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000019912360 523880016 /nfs/dbraw/zinc/88/00/16/523880016.db2.gz NGEFEWFZSOFQTB-FYYLOGMGSA-N 0 0 470.312 6.153 50 5 JKBARN CCc1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(Cl)cc2)c3=O)c1 ZINC000002253949 524061920 /nfs/dbraw/zinc/06/19/20/524061920.db2.gz KPCDZEPAJWVYBT-UHFFFAOYSA-N 0 0 479.971 5.856 50 5 JKBARN Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc([N+](=O)[O-])c1)N(Cc1ccccc1Cl)C3=O ZINC000016361472 524099260 /nfs/dbraw/zinc/09/92/60/524099260.db2.gz OIJUHQRHJDPCGC-JOCHJYFZSA-N 0 0 460.873 5.408 50 5 JKBARN Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc([N+](=O)[O-])c1)N(Cc1ccccc1Cl)C3=O ZINC000016361470 524099306 /nfs/dbraw/zinc/09/93/06/524099306.db2.gz OIJUHQRHJDPCGC-QFIPXVFZSA-N 0 0 460.873 5.408 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cc(-c6ccc(Cl)cc6)[nH]n5)nc34)c21 ZINC000022579697 524207462 /nfs/dbraw/zinc/20/74/62/524207462.db2.gz HSXMWHMLFBYFPZ-UHFFFAOYSA-N 0 0 467.892 5.844 50 5 JKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(Cn5nc(C(F)F)cc5C5CC5)nc34)c21 ZINC000022715908 524208415 /nfs/dbraw/zinc/20/84/15/524208415.db2.gz OELCSAPQFIJXQB-UHFFFAOYSA-N 0 0 479.438 5.274 50 5 JKBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000027521970 524339829 /nfs/dbraw/zinc/33/98/29/524339829.db2.gz OXYHAWIXABKQHU-NDENLUEZSA-N 0 0 486.311 5.320 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(Cn4cc(Br)cn4)cc3)nc12 ZINC000022748415 524349660 /nfs/dbraw/zinc/34/96/60/524349660.db2.gz DNKPEPMHQZXUAO-UHFFFAOYSA-N 0 0 490.390 5.178 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccc(Cl)cc4)o3)nc12 ZINC000013643577 524350381 /nfs/dbraw/zinc/35/03/81/524350381.db2.gz TVWWOWNRFCSXNZ-UHFFFAOYSA-N 0 0 461.934 5.996 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cc(Br)c(Br)s3)nc12 ZINC000002740936 524350567 /nfs/dbraw/zinc/35/05/67/524350567.db2.gz BKNAPFQMUPACMI-UHFFFAOYSA-N 0 0 495.225 5.758 50 5 JKBARN Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)NCc3ccco3)c2)cc1 ZINC000037601167 524359317 /nfs/dbraw/zinc/35/93/17/524359317.db2.gz HEZUREVATIGLKD-UHFFFAOYSA-N 0 0 483.524 5.202 50 5 JKBARN COc1ccc(N([C@@H](C)c2cccc(Cl)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000036247840 524371126 /nfs/dbraw/zinc/37/11/26/524371126.db2.gz REHHZWMTFVKVOO-HNNXBMFYSA-N 0 0 476.938 5.222 50 5 JKBARN COc1ccc(N([C@H](C)c2ccc(Cl)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000036247771 524372963 /nfs/dbraw/zinc/37/29/63/524372963.db2.gz GDOKADSYTOCGJW-OAHLLOKOSA-N 0 0 476.938 5.222 50 5 JKBARN COc1ccccc1N1CC(C)(C)C(=O)N=C1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000008629386 524537553 /nfs/dbraw/zinc/53/75/53/524537553.db2.gz CPVQFNPQTKAQLO-UHFFFAOYSA-N 0 0 453.442 5.143 50 5 JKBARN Cc1cccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(F)cc2Cl)c1 ZINC000027521920 524570067 /nfs/dbraw/zinc/57/00/67/524570067.db2.gz QSLAWKVFYXIMPG-MTJSOVHGSA-N 0 0 453.857 5.105 50 5 JKBARN Cc1cccc(NC(=O)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2N2CCCCC2)c1 ZINC000002860928 524658298 /nfs/dbraw/zinc/65/82/98/524658298.db2.gz GRTOQVRTNNFPAP-UHFFFAOYSA-N 0 0 458.518 5.398 50 5 JKBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3Cc3ccc(Cl)cc3)c2=O)cc1 ZINC000002254967 524767060 /nfs/dbraw/zinc/76/70/60/524767060.db2.gz ZFPNWKLVXJSQHN-UHFFFAOYSA-N 0 0 479.971 5.661 50 5 JKBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3-c3cccc(Cl)c3)c2=O)cc1 ZINC000002256780 524774138 /nfs/dbraw/zinc/77/41/38/524774138.db2.gz KHHWJDKWUTTZER-UHFFFAOYSA-N 0 0 451.917 5.294 50 5 JKBARN Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1[N+](=O)[O-] ZINC000016286081 525084833 /nfs/dbraw/zinc/08/48/33/525084833.db2.gz OCLAAKADLNCQOM-UHFFFAOYSA-N 0 0 479.949 5.535 50 5 JKBARN Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cc3c2C=Cc2cc(Cl)cc(Cl)c2O3)c(C)c1 ZINC000012447114 525232831 /nfs/dbraw/zinc/23/28/31/525232831.db2.gz LNPXLIMNJIXCTA-UHFFFAOYSA-N 0 0 455.297 7.047 50 5 JKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000039959731 525240544 /nfs/dbraw/zinc/24/05/44/525240544.db2.gz RFAJEHBVTVBSDT-NRFANRHFSA-N 0 0 462.556 6.144 50 5 JKBARN Cc1ccc(NC(=S)Nc2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1 ZINC000008637140 525266224 /nfs/dbraw/zinc/26/62/24/525266224.db2.gz BSJATHQDVUUVME-UHFFFAOYSA-N 0 0 497.951 7.536 50 5 JKBARN Cc1cc(Oc2nc(N3CCCCC3)nc3c2CN(Cc2cccc([N+](=O)[O-])c2)CC3)ccc1F ZINC000034755537 525389091 /nfs/dbraw/zinc/38/90/91/525389091.db2.gz NBBOQIXLEPPVSE-UHFFFAOYSA-N 0 0 477.540 5.173 50 5 JKBARN Cc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2CN(Cc2ccc([N+](=O)[O-])cc2)CC3)cc1 ZINC000034755693 525479131 /nfs/dbraw/zinc/47/91/31/525479131.db2.gz KXFXTMVNOXSXPW-UHFFFAOYSA-N 0 0 495.583 5.680 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(C)cc1)[C@@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012447612 525482559 /nfs/dbraw/zinc/48/25/59/525482559.db2.gz PSDILUYDQDCDRH-RUZDIDTESA-N 0 0 475.932 5.834 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cccc(OC)c1)[C@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012371530 525483555 /nfs/dbraw/zinc/48/35/55/525483555.db2.gz NBBSSZJPIQQOHE-VWLOTQADSA-N 0 0 491.931 5.535 50 5 JKBARN Cc1c(-c2cc(C(F)(F)F)nc3sc4c(ncn5nc(-c6ccccc6Cl)nc45)c32)cnn1C ZINC000013644771 525502878 /nfs/dbraw/zinc/50/28/78/525502878.db2.gz ZUSCTVRGKRQLNQ-UHFFFAOYSA-N 0 0 499.909 5.935 50 5 JKBARN Cc1c(-c2ccc(Cl)c(Cl)c2)nn(Cn2ccc([N+](=O)[O-])n2)c1-c1ccc(Cl)c(Cl)c1 ZINC000022757544 525506041 /nfs/dbraw/zinc/50/60/41/525506041.db2.gz JSSBKRHGVAHBCR-UHFFFAOYSA-N 0 0 497.169 6.750 50 5 JKBARN Cc1c(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)nnn1-c1ccc(OCc2ccccc2)cc1 ZINC000072333127 525511612 /nfs/dbraw/zinc/51/16/12/525511612.db2.gz IFRMPOLANUXRRR-UHFFFAOYSA-N 0 0 469.526 5.853 50 5 JKBARN Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccccc3Cl)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000012461811 525518714 /nfs/dbraw/zinc/51/87/14/525518714.db2.gz YXEUIPRTEZLRRH-MHWRWJLKSA-N 0 0 485.905 5.214 50 5 JKBARN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H](C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN21 ZINC000013541246 525589315 /nfs/dbraw/zinc/58/93/15/525589315.db2.gz AEMQDLSNILVURF-NLJXWPIHSA-N 0 0 499.592 5.030 50 5 JKBARN COc1ccc2c3ccc(OC(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C)c(C)c3oc(=O)c2c1 ZINC000002093877 525619197 /nfs/dbraw/zinc/61/91/97/525619197.db2.gz LKSPQLCXKHNFNY-DEOSSOPVSA-N 0 0 489.524 5.120 50 5 biogenic JKBARN Cc1ccc(-c2cc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)n[nH]2)c(C)c1 ZINC000033327023 525714419 /nfs/dbraw/zinc/71/44/19/525714419.db2.gz ZORHSYFKTXWQME-UHFFFAOYSA-N 0 0 461.501 5.807 50 5 JKBARN Cc1c(Cl)ccc2c(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc(-c3cccnc3)nc12 ZINC000020295508 525749033 /nfs/dbraw/zinc/74/90/33/525749033.db2.gz XGMJZMDVESOMLZ-UHFFFAOYSA-N 0 0 487.947 5.129 50 5 JKBARN Cc1ccc(-c2nc(OCC(C)C)nn2-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000000693740 525818770 /nfs/dbraw/zinc/81/87/70/525818770.db2.gz IZDHBYOAPPLIKB-UHFFFAOYSA-N 0 0 471.517 5.438 50 5 JKBARN Cc1c(O[C@H](C)C(=S)N2CCN(c3ccccc3)CC2)ccc2c3ccccc3c(=S)oc12 ZINC000013593211 525884162 /nfs/dbraw/zinc/88/41/62/525884162.db2.gz UCGQHEWKHRUFFS-LJQANCHMSA-N 0 0 474.651 6.541 50 5 JKBARN Cc1ccc(-n2c(=O)c3ccc(Cl)cc3nc2SCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1 ZINC000002619374 525894874 /nfs/dbraw/zinc/89/48/74/525894874.db2.gz WMUQYWUWQHIADD-UHFFFAOYSA-N 0 0 495.944 5.415 50 5 JKBARN Cc1ccc(-n2c(CNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)nnc2SCc2ccccc2)cc1 ZINC000016568616 525896903 /nfs/dbraw/zinc/89/69/03/525896903.db2.gz BZUGVXYCARAXBL-UHFFFAOYSA-N 0 0 493.976 5.360 50 5 JKBARN Cc1ccc(-n2c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2)cc1Cl ZINC000009291050 525902028 /nfs/dbraw/zinc/90/20/28/525902028.db2.gz MVACSXNMAGKFOM-UHFFFAOYSA-N 0 0 464.934 5.779 50 5 JKBARN CSc1c2ccccc2n(Cc2ccccc2)c1CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002206333 525923078 /nfs/dbraw/zinc/92/30/78/525923078.db2.gz OXFGSWVQYZSUKW-UHFFFAOYSA-N 0 0 465.962 6.154 50 5 JKBARN Cc1cc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CC3)no2)ccc1[N+](=O)[O-] ZINC000064980258 526049627 /nfs/dbraw/zinc/04/96/27/526049627.db2.gz DIVHDANJUCULDP-UHFFFAOYSA-N 0 0 470.510 5.894 50 5 JKBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccc3ccccc3n2)n1-c1ccccc1 ZINC000014945366 526078816 /nfs/dbraw/zinc/07/88/16/526078816.db2.gz ZOCVMHDPWOXALU-UHFFFAOYSA-N 0 0 496.552 5.430 50 5 JKBARN Cc1cc(C(=O)COC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(C)n1Cc1ccc(F)cc1 ZINC000014846588 526212174 /nfs/dbraw/zinc/21/21/74/526212174.db2.gz KLVBXONXZIFLHG-UHFFFAOYSA-N 0 0 496.538 5.187 50 5 JKBARN Cc1ccc2nc(-c3cccc(Cl)c3)cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c2c1 ZINC000020407700 526242184 /nfs/dbraw/zinc/24/21/84/526242184.db2.gz RATKTKKSTJXETM-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN Cc1ccc2nc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4Br)c3)oc2c1 ZINC000027500817 526242282 /nfs/dbraw/zinc/24/22/82/526242282.db2.gz JQJZUQIBCFZKMK-UHFFFAOYSA-N 0 0 452.264 5.726 50 5 JKBARN Cc1ccc(C)c(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3cccc(C)c3n2)c1 ZINC000020357329 526255787 /nfs/dbraw/zinc/25/57/87/526255787.db2.gz BMVGSAQRZNCTNN-UHFFFAOYSA-N 0 0 480.568 5.698 50 5 JKBARN Cc1ccc(C)c(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3cc(C)ccc3n2)c1 ZINC000020407626 526255810 /nfs/dbraw/zinc/25/58/10/526255810.db2.gz CNYREQVHLREWSM-UHFFFAOYSA-N 0 0 480.568 5.698 50 5 JKBARN Cc1nn(CCCn2c(=O)c3ccccc3nc2SCc2cccc([N+](=O)[O-])c2)c(C)c1Cl ZINC000022741363 526280189 /nfs/dbraw/zinc/28/01/89/526280189.db2.gz QKADQNLYXHKYQJ-UHFFFAOYSA-N 0 0 483.981 5.154 50 5 JKBARN O=C(C1=NNC[C@@H]1c1c2ccccc2cc2ccccc21)c1cc2ccccc2c2ccccc12 ZINC000008647948 526280596 /nfs/dbraw/zinc/28/05/96/526280596.db2.gz HTAWZUUODZHFOE-GDLZYMKVSA-N 0 0 450.541 7.225 50 5 JKBARN Cc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1 ZINC000002796518 526292177 /nfs/dbraw/zinc/29/21/77/526292177.db2.gz RUXJYTJPWASKTP-UHFFFAOYSA-N 0 0 492.967 5.224 50 5 JKBARN O=c1[nH]n(C2CCCCCC2)c2nc3c4ccc(O)cc4oc3c(C3=Cc4ccccc4OC3)c12 ZINC000079488848 526381720 /nfs/dbraw/zinc/38/17/20/526381720.db2.gz BXWUIBVFLNPYNT-UHFFFAOYSA-N 0 0 467.525 6.570 50 5 JKBARN Cc1csc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccc(F)cc2)n1 ZINC000044087141 526385669 /nfs/dbraw/zinc/38/56/69/526385669.db2.gz CXPZOOKWUZSYJP-UHFFFAOYSA-N 0 0 469.523 5.082 50 5 JKBARN O=C(c1cc(-c2ccccc2Cl)nc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000014667594 526593151 /nfs/dbraw/zinc/59/31/51/526593151.db2.gz FAKBTNAEONCVRL-UHFFFAOYSA-N 0 0 472.932 5.426 50 5 JKBARN O=C(NCc1ccccc1)/C(NC(=O)c1ccccc1)=C1\c2ccccc2-c2ccc([N+](=O)[O-])cc21 ZINC000015684697 526730764 /nfs/dbraw/zinc/73/07/64/526730764.db2.gz FVCWXJRGQGHGDO-RQZHXJHFSA-N 0 0 475.504 5.081 50 5 JKBARN O=C(c1ccccc1)N1C(=O)c2ccccc2O[C@@H]1c1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000002271123 526791113 /nfs/dbraw/zinc/79/11/13/526791113.db2.gz DRYVRSNCHGPEQV-MUUNZHRXSA-N 0 0 480.476 5.548 50 5 JKBARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000008647889 526844383 /nfs/dbraw/zinc/84/43/83/526844383.db2.gz ZTKDBYKXKQSGKG-UHFFFAOYSA-N 0 0 486.809 5.211 50 5 JKBARN O=C(COC(=O)C12C[C@@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000089827754 526906223 /nfs/dbraw/zinc/90/62/23/526906223.db2.gz JRVZBZMTORSYNA-PHBHNISSSA-N 0 0 468.937 5.268 50 5 JKBARN O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Cl)cc21)c1cccc([N+](=O)[O-])c1 ZINC000008721553 526911613 /nfs/dbraw/zinc/91/16/13/526911613.db2.gz QUTLEXHYIRJGMA-UHFFFAOYSA-N 0 0 481.291 6.157 50 5 JKBARN O=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1 ZINC000002068052 526917168 /nfs/dbraw/zinc/91/71/68/526917168.db2.gz CMFHCMFFCUVDEM-UHFFFAOYSA-N 0 0 480.476 5.554 50 5 JKBARN O=C(COc1ccc2[nH]c3ccccc3c(=O)c2c1)N1c2ccccc2OC[C@H]1c1ccccc1 ZINC000012522153 526969021 /nfs/dbraw/zinc/96/90/21/526969021.db2.gz JRXHZNSAGUYISA-SANMLTNESA-N 0 0 462.505 5.227 50 5 JKBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1nnc(SCc2c(Cl)cccc2Cl)s1 ZINC000002657342 526996176 /nfs/dbraw/zinc/99/61/76/526996176.db2.gz WJZSZRQPETUOCB-UHFFFAOYSA-N 0 0 471.347 5.063 50 5 JKBARN O=C(CSc1nc2ccccc2c(-c2ccccc2)n1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000016492523 527061364 /nfs/dbraw/zinc/06/13/64/527061364.db2.gz TUEVNQGHQCZZIX-UHFFFAOYSA-N 0 0 450.907 5.589 50 5 JKBARN Cn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000016319487 527066774 /nfs/dbraw/zinc/06/67/74/527066774.db2.gz IPDYLQCBKCDBNB-UHFFFAOYSA-N 0 0 498.417 5.194 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(Cl)cc1)N1CCc2ccccc21 ZINC000044087610 527066991 /nfs/dbraw/zinc/06/69/91/527066991.db2.gz BAVQCMRXYQVKNL-UHFFFAOYSA-N 0 0 490.972 5.782 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(Cl)c1)Nc1ccc(Cl)cc1 ZINC000044087356 527067924 /nfs/dbraw/zinc/06/79/24/527067924.db2.gz BLHUOUWUDGRHCI-UHFFFAOYSA-N 0 0 499.379 6.485 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(F)cc1)Nc1ccc(Cl)cc1 ZINC000044087137 527068346 /nfs/dbraw/zinc/06/83/46/527068346.db2.gz HYLMNQOXRLLNEB-UHFFFAOYSA-N 0 0 482.924 5.971 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)(F)F)cc1)N1CCCC1 ZINC000044088041 527068457 /nfs/dbraw/zinc/06/84/57/527068457.db2.gz WHABTUUKGKCYHK-UHFFFAOYSA-N 0 0 492.479 5.061 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(C(F)(F)F)c1)N1CCCCC1 ZINC000044087819 527068631 /nfs/dbraw/zinc/06/86/31/527068631.db2.gz IJTWVYWTWRDIHI-UHFFFAOYSA-N 0 0 490.507 5.571 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(Cl)c1)Nc1ccccc1 ZINC000044087350 527068685 /nfs/dbraw/zinc/06/86/85/527068685.db2.gz TYYAXEHIHNAIGY-UHFFFAOYSA-N 0 0 464.934 5.832 50 5 JKBARN O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009291017 527079617 /nfs/dbraw/zinc/07/96/17/527079617.db2.gz DICDTCIJAFOLSA-UHFFFAOYSA-N 0 0 465.922 5.227 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccccc2)c(=O)n1Cc1ccc(Cl)cc1 ZINC000008871110 527094528 /nfs/dbraw/zinc/09/45/28/527094528.db2.gz OWALVRSTTRIOMY-UHFFFAOYSA-N 0 0 451.917 5.294 50 5 JKBARN O=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002930944 527120721 /nfs/dbraw/zinc/12/07/21/527120721.db2.gz WPGDSRMRRKQQQB-UHFFFAOYSA-N 0 0 489.443 5.231 50 5 JKBARN O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c32)C(=O)N1c1ccc(Br)cc1 ZINC000095470821 527126201 /nfs/dbraw/zinc/12/62/01/527126201.db2.gz LMZKRYKREDZFJV-UHFFFAOYSA-N 0 0 476.080 5.074 50 5 JKBARN O=C(Nc1ccc(F)cc1F)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000027521996 527209566 /nfs/dbraw/zinc/20/95/66/527209566.db2.gz SLQDMUNEJULFTC-UKWGHVSLSA-N 0 0 475.810 5.075 50 5 JKBARN O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000016286134 527226723 /nfs/dbraw/zinc/22/67/23/527226723.db2.gz AWLLGJGEQDLWAQ-UHFFFAOYSA-N 0 0 485.371 5.476 50 5 JKBARN O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)Sc1ccccc1C(=O)N2C1CCCC1 ZINC000064979824 527245992 /nfs/dbraw/zinc/24/59/92/527245992.db2.gz UQNQXADWQZRAQK-UHFFFAOYSA-N 0 0 473.554 5.830 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000004577597 527261695 /nfs/dbraw/zinc/26/16/95/527261695.db2.gz ASJLYJVHWHXKHP-UHFFFAOYSA-N 0 0 475.244 5.314 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000004577595 527262282 /nfs/dbraw/zinc/26/22/82/527262282.db2.gz GJHYIYBSYCTCIG-UHFFFAOYSA-N 0 0 475.244 5.314 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000027522690 527305890 /nfs/dbraw/zinc/30/58/90/527305890.db2.gz XKSQIRIZTZEDOF-UHFFFAOYSA-N 0 0 472.682 6.071 50 5 JKBARN O=C(Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000008926517 527312009 /nfs/dbraw/zinc/31/20/09/527312009.db2.gz ICRQRFSVCVAYPX-UHFFFAOYSA-N 0 0 494.290 7.222 50 5 JKBARN O=[N+]([O-])c1ccc(-c2ccc(-c3csc(Nc4ccc(Br)cc4)n3)o2)c(Cl)c1 ZINC000002670996 527341376 /nfs/dbraw/zinc/34/13/76/527341376.db2.gz WHYONLMNCRNCMH-UHFFFAOYSA-N 0 0 476.739 7.138 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2cc([N+](=O)[O-])ccc21)Nc1ccc(Oc2ccccc2)cc1 ZINC000027533678 527358963 /nfs/dbraw/zinc/35/89/63/527358963.db2.gz JMMCUNYSZWBERO-UHFFFAOYSA-N 0 0 465.465 5.494 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)OCc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000014846627 527359128 /nfs/dbraw/zinc/35/91/28/527359128.db2.gz VPNQEYXWPXBKQS-UHFFFAOYSA-N 0 0 485.543 5.751 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccccc1-c1nc2ccccc2s1 ZINC000014729726 527359392 /nfs/dbraw/zinc/35/93/92/527359392.db2.gz JJGWKMXTORLFGH-UHFFFAOYSA-N 0 0 461.546 6.070 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 ZINC000033928166 527378742 /nfs/dbraw/zinc/37/87/42/527378742.db2.gz SFAWAFKGFXRHKS-UNMCSNQZSA-N 0 0 468.282 5.739 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1 ZINC000013787252 527379415 /nfs/dbraw/zinc/37/94/15/527379415.db2.gz GTIWCDBYJAWIOT-AUSIDOKSSA-N 0 0 494.301 5.328 50 5 JKBARN O=[N+]([O-])c1ccc2c(c1)[C@H](N1CCOCC1)/C(=C/COc1ccc3ccccc3c1Br)O2 ZINC000019708106 527380493 /nfs/dbraw/zinc/38/04/93/527380493.db2.gz ZTMQNHWQGYRVGS-IBGAUWDRSA-N 0 0 497.345 5.239 50 5 JKBARN O=[N+]([O-])c1cccc(C2=Nc3nc4ccccc4n3[C@H](c3cc(Br)ccc3F)C2)c1 ZINC000002915084 527384478 /nfs/dbraw/zinc/38/44/78/527384478.db2.gz IJHAOXPMSIFXQN-NRFANRHFSA-N 0 0 465.282 5.902 50 5 JKBARN O=[N+]([O-])c1cccc(CN2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)c1 ZINC000034755525 527386912 /nfs/dbraw/zinc/38/69/12/527386912.db2.gz STEAOSBPFZQOGX-UHFFFAOYSA-N 0 0 481.503 5.004 50 5 JKBARN O=[N+]([O-])c1cccc(S(=O)(=O)n2c3ccccc3nc2SCc2ccc(Cl)cc2)c1 ZINC000006180995 527394191 /nfs/dbraw/zinc/39/41/91/527394191.db2.gz OYGSNMLAHSLBBR-UHFFFAOYSA-N 0 0 459.936 5.127 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)c1 ZINC000013382026 527394198 /nfs/dbraw/zinc/39/41/98/527394198.db2.gz RZROUMZDOBVLDG-IFMALSPDSA-N 0 0 468.282 5.739 50 5 JKBARN O=[N+]([O-])c1ccccc1-c1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1 ZINC000002855045 527395346 /nfs/dbraw/zinc/39/53/46/527395346.db2.gz PKHBPNJMSNDGAP-UHFFFAOYSA-N 0 0 462.756 6.487 50 5 JKBARN O=C(Nc1nc(-c2ccccc2)c(NC(=O)c2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000027016213 527501078 /nfs/dbraw/zinc/50/10/78/527501078.db2.gz JQHYVJYPMPWWLJ-UHFFFAOYSA-N 0 0 478.917 5.876 50 5 JKBARN O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cc(-c2ccccn2)nc2c(Cl)cccc12 ZINC000016392676 527501481 /nfs/dbraw/zinc/50/14/81/527501481.db2.gz ZANRAVDGYZRBCS-UHFFFAOYSA-N 0 0 487.928 6.234 50 5 JKBARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cc(-c2ccc(Cl)s2)nc2ccccc21 ZINC000002754603 527515839 /nfs/dbraw/zinc/51/58/39/527515839.db2.gz TZKHLZGTVLQNTN-UHFFFAOYSA-N 0 0 466.931 6.387 50 5 JKBARN O=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)Nc1ccc([N+](=O)[O-])cc1 ZINC000016346814 527529875 /nfs/dbraw/zinc/52/98/75/527529875.db2.gz QNFYQAZQDUSYHK-UHFFFAOYSA-N 0 0 485.125 5.553 50 5 JKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=O)C1=N2 ZINC000002362997 527554142 /nfs/dbraw/zinc/55/41/42/527554142.db2.gz UNPMOTMVOIBGCM-QFIPXVFZSA-N 0 0 450.458 5.330 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 ZINC000016450597 527605028 /nfs/dbraw/zinc/60/50/28/527605028.db2.gz IROAYULUEFHVKG-SDNWHVSQSA-N 0 0 499.910 6.892 50 5 JKBARN CC(C)CNC(=O)C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccc(Cl)cc2)c1 ZINC000096276630 535149787 /nfs/dbraw/zinc/14/97/87/535149787.db2.gz PYQJWJCOZLFRSY-QHCPKHFHSA-N 0 0 491.975 6.816 50 5 JKBARN CC(C)CNC(=O)C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccc(Cl)cc2)c1 ZINC000096276631 535150369 /nfs/dbraw/zinc/15/03/69/535150369.db2.gz PYQJWJCOZLFRSY-HSZRJFAPSA-N 0 0 491.975 6.816 50 5 JKBARN CC[C@@H](C)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000096288352 535556906 /nfs/dbraw/zinc/55/69/06/535556906.db2.gz OHZMDXGJLCXQMT-CQSZACIVSA-N 0 0 462.428 5.147 50 5 JKBARN Cc1nn(-c2ccccc2)c2nc3oc(C(=O)c4ccccc4)c(N)c3c(-c3ccc([N+](=O)[O-])cc3)c12 ZINC000000642423 553724351 /nfs/dbraw/zinc/72/43/51/553724351.db2.gz OLVYALBWMHRJHI-UHFFFAOYSA-N 0 0 489.491 5.864 50 5 JKBARN Cc1sc(NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)nc1-c1ccc(C)c(C)c1 ZINC000000651693 553733211 /nfs/dbraw/zinc/73/32/11/553733211.db2.gz UZVSLOQCTZTANU-UHFFFAOYSA-N 0 0 477.542 6.376 50 5 JKBARN Cc1sc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c(C(=O)OC(C)C)c1-c1ccc(F)cc1 ZINC000000656588 553736645 /nfs/dbraw/zinc/73/66/45/553736645.db2.gz WYXZIOGNGUFVAF-CSKARUKUSA-N 0 0 458.467 5.581 50 5 JKBARN Cc1ccccc1-c1nc(OC(C)C)nn1-c1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000000696821 553760174 /nfs/dbraw/zinc/76/01/74/553760174.db2.gz GRNIILAVIYMKOX-UHFFFAOYSA-N 0 0 471.517 5.499 50 5 JKBARN CCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000000698409 553760395 /nfs/dbraw/zinc/76/03/95/553760395.db2.gz KNVMYKWPWNATAA-UHFFFAOYSA-N 0 0 497.433 5.512 50 5 JKBARN O=C(Nc1cc(Oc2ccc(O)cc2)cc([N+](=O)[O-])c1)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000000712344 553766980 /nfs/dbraw/zinc/76/69/80/553766980.db2.gz DBVSQPBAEQEVPV-UHFFFAOYSA-N 0 0 492.491 6.198 50 5 JKBARN CSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3C)o1)N(C(C)=O)c1ccccc1-2 ZINC000000713109 553767577 /nfs/dbraw/zinc/76/75/77/553767577.db2.gz ZPOJKYSZOYILCB-HSZRJFAPSA-N 0 0 489.513 5.181 50 5 JKBARN COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)COc1cccc3ccccc31)CC2 ZINC000000716137 553768586 /nfs/dbraw/zinc/76/85/86/553768586.db2.gz BGLVJNKYLPGNPR-LJAQVGFWSA-N 0 0 498.535 5.318 50 5 JKBARN CC[C@@H](C)NC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1N1CCCCC1 ZINC000000736693 553776059 /nfs/dbraw/zinc/77/60/59/553776059.db2.gz ZXVFAYJSMWIPTR-OAHLLOKOSA-N 0 0 458.946 5.019 50 5 JKBARN O=C(NC(c1ccccc1)c1ccccc1)c1cc(-c2ccco2)nn1-c1ccc([N+](=O)[O-])cc1 ZINC000000734913 553776076 /nfs/dbraw/zinc/77/60/76/553776076.db2.gz QVFAWARUNMDRMJ-UHFFFAOYSA-N 0 0 464.481 5.560 50 5 JKBARN O=C(NCc1ccccc1)c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1N1CCCCC1 ZINC000000749489 553776891 /nfs/dbraw/zinc/77/68/91/553776891.db2.gz MWARSDMCJJZRRL-UHFFFAOYSA-N 0 0 492.963 5.421 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c(Br)c1 ZINC000000811357 553785062 /nfs/dbraw/zinc/78/50/62/553785062.db2.gz FRHDKLRRNQLKJQ-STZFKDTASA-N 0 0 480.318 5.075 50 5 JKBARN CC(=O)Nc1ccc(-c2nc3c([nH]2)c2ccccc2c2ccc(I)cc32)cc1 ZINC000000826961 553788692 /nfs/dbraw/zinc/78/86/92/553788692.db2.gz VDULQWZBNMITTG-UHFFFAOYSA-N 0 0 477.305 6.099 50 5 JKBARN CC(C)C(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@@H]1C ZINC000000830045 553790251 /nfs/dbraw/zinc/79/02/51/553790251.db2.gz JOELXHPRDWUPDY-UQBPGWFLSA-N 0 0 457.530 5.764 50 5 JKBARN CC(C)C(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@@H]1C ZINC000000830041 553790347 /nfs/dbraw/zinc/79/03/47/553790347.db2.gz FSQWUUXRYNFKOV-UQBPGWFLSA-N 0 0 457.530 5.764 50 5 JKBARN O=C(COC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000000836554 553791759 /nfs/dbraw/zinc/79/17/59/553791759.db2.gz VXZDEEFJXJSAQR-UHFFFAOYSA-N 0 0 473.268 5.194 50 5 JKBARN Cc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3n2)cc1C ZINC000000847186 553796473 /nfs/dbraw/zinc/79/64/73/553796473.db2.gz WWPXVPOMBZFGAQ-UHFFFAOYSA-N 0 0 453.458 5.458 50 5 JKBARN CC(C)C(=O)N1c2ccccc2[C@H](N(C(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2)C[C@H]1C ZINC000000869122 553808029 /nfs/dbraw/zinc/80/80/29/553808029.db2.gz VBPQQGURGUIERW-KBMIEXCESA-N 0 0 457.530 5.764 50 5 JKBARN COc1cc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc([N+](=O)[O-])c1 ZINC000000901150 553834804 /nfs/dbraw/zinc/83/48/04/553834804.db2.gz QQZZQXGSBFKHRL-LBPRGKRZSA-N 0 0 478.452 5.199 50 5 JKBARN CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccc(C)cc2)cc1 ZINC000000907426 553839975 /nfs/dbraw/zinc/83/99/75/553839975.db2.gz FYDWITLIDMXHJZ-UHFFFAOYSA-N 0 0 487.541 5.084 50 5 JKBARN COc1ccc(Oc2coc3cc(OC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)ccc3c2=O)cc1 ZINC000000940501 553876363 /nfs/dbraw/zinc/87/63/63/553876363.db2.gz FQZFCVCIPOZRFB-UHFFFAOYSA-N 0 0 467.817 5.375 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2nc(-c3ccc(Cl)cc3)nc2N1 ZINC000000940775 553876405 /nfs/dbraw/zinc/87/64/05/553876405.db2.gz OSRKYYYRTBOFFR-JOCHJYFZSA-N 0 0 486.919 5.434 50 5 JKBARN Cc1nn(C(=O)c2ccccc2C(=O)c2ccccc2)c(C)c1Sc1ccccc1[N+](=O)[O-] ZINC000000947646 553879633 /nfs/dbraw/zinc/87/96/33/553879633.db2.gz VEBVPEBNJYEDFK-UHFFFAOYSA-N 0 0 457.511 5.479 50 5 JKBARN Cc1cc(Br)cc(C)c1OCC(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000000957925 553884519 /nfs/dbraw/zinc/88/45/19/553884519.db2.gz XFYFKDBXZKIZBV-UHFFFAOYSA-N 0 0 462.325 5.115 50 5 JKBARN O=C(Nc1ccccc1)c1c2ccccn2c(C(=O)c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000000984155 553892817 /nfs/dbraw/zinc/89/28/17/553892817.db2.gz ZACCRHPCGFBWAO-UHFFFAOYSA-N 0 0 461.477 5.998 50 5 JKBARN O=C(COC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000000990470 553894788 /nfs/dbraw/zinc/89/47/88/553894788.db2.gz WFRGUWSTSJTKHM-UHFFFAOYSA-N 0 0 473.268 5.194 50 5 JKBARN Cc1cc(C)cc(NC(=O)c2ccc(CSc3nnc(-c4cccc([N+](=O)[O-])c4)n3C)cc2)c1 ZINC000001112886 553910116 /nfs/dbraw/zinc/91/01/16/553910116.db2.gz YUCZHQAAWGEPEO-UHFFFAOYSA-N 0 0 473.558 5.552 50 5 JKBARN CCOc1ccc(-c2cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1 ZINC000001164366 553920065 /nfs/dbraw/zinc/92/00/65/553920065.db2.gz RJCFORSMHIPJSY-UHFFFAOYSA-N 0 0 456.454 5.248 50 5 JKBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 ZINC000001176248 553926323 /nfs/dbraw/zinc/92/63/23/553926323.db2.gz VAAZAXMQLPBFFM-UHFFFAOYSA-N 0 0 499.426 5.039 50 5 JKBARN COc1ccc(-c2nnc(Sc3ccc(C(C)=O)cc3[N+](=O)[O-])n2-c2ccccc2)cc1OC ZINC000001178776 553927736 /nfs/dbraw/zinc/92/77/36/553927736.db2.gz GRBFNUQJXNNHRH-UHFFFAOYSA-N 0 0 476.514 5.214 50 5 JKBARN Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cccc1[N+](=O)[O-] ZINC000001183364 553929661 /nfs/dbraw/zinc/92/96/61/553929661.db2.gz YVSALLNGLXUPCW-UHFFFAOYSA-N 0 0 466.906 5.492 50 5 JKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3cccc(C)c3n2)cc1 ZINC000001183886 553930019 /nfs/dbraw/zinc/93/00/19/553930019.db2.gz XOKHXCCIRAVRII-UHFFFAOYSA-N 0 0 456.454 5.167 50 5 JKBARN CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000001185517 553930676 /nfs/dbraw/zinc/93/06/76/553930676.db2.gz ZWNOHPAQJOHCFB-UHFFFAOYSA-N 0 0 460.895 5.171 50 5 JKBARN CC1=CC(C)(C)N(C(=O)c2ccc(F)cc2)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc21 ZINC000001218183 553933901 /nfs/dbraw/zinc/93/39/01/553933901.db2.gz GUBQENBZVZQILW-UHFFFAOYSA-N 0 0 460.461 5.795 50 5 JKBARN O=C(Nc1ccc(I)cc1Cl)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001218053 553933933 /nfs/dbraw/zinc/93/39/33/553933933.db2.gz DLYJEHXHCAUDFR-UHFFFAOYSA-N 0 0 468.634 5.365 50 5 JKBARN COc1ccc(OC)c2nc3c(cc12)CCc1c2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c1-3 ZINC000001385148 553966018 /nfs/dbraw/zinc/96/60/18/553966018.db2.gz LFZVYJJSVLALNN-UHFFFAOYSA-N 0 0 465.509 5.929 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nc3ccccc3c(Nc3ccc(OCc4ccccc4Cl)cc3)n2)cc1 ZINC000001774791 553987557 /nfs/dbraw/zinc/98/75/57/553987557.db2.gz LEKWFJTXGMPRTH-UHFFFAOYSA-N 0 0 482.927 7.181 50 5 JKBARN Cc1ccc(C)c(Oc2coc3cc(OC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3c2=O)c1 ZINC000001774663 553987561 /nfs/dbraw/zinc/98/75/61/553987561.db2.gz XGUKRPUVBYYPKH-UHFFFAOYSA-N 0 0 465.845 5.983 50 5 JKBARN Cc1cc(C(=O)Oc2ccc3c(c2)occ(Oc2ccccc2Cl)c3=O)ccc1[N+](=O)[O-] ZINC000001777133 553987817 /nfs/dbraw/zinc/98/78/17/553987817.db2.gz ZKOOIUNLFURQJJ-UHFFFAOYSA-N 0 0 451.818 5.675 50 5 JKBARN COc1ccccc1-c1c(=O)c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2oc1C(F)(F)F ZINC000001777169 553988239 /nfs/dbraw/zinc/98/82/39/553988239.db2.gz VWHQVKAQKPHQJR-UHFFFAOYSA-N 0 0 485.370 5.615 50 5 JKBARN Cc1cccc(Oc2c(=O)c3ccc(OC(=O)c4ccccc4[N+](=O)[O-])cc3oc2C(F)(F)F)c1 ZINC000001777172 553988282 /nfs/dbraw/zinc/98/82/82/553988282.db2.gz YZFFGPWHSRLUPL-UHFFFAOYSA-N 0 0 485.370 6.040 50 5 JKBARN O=c1c2c(-c3cccc([N+](=O)[O-])c3)csc2ncn1Cc1cccc(Oc2ccccc2)c1 ZINC000001792396 553990953 /nfs/dbraw/zinc/99/09/53/553990953.db2.gz JNZCVCDKNVNBPY-UHFFFAOYSA-N 0 0 455.495 5.874 50 5 JKBARN O=C(CSc1ccc(SC(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(SC(F)(F)F)c1 ZINC000001794507 553991226 /nfs/dbraw/zinc/99/12/26/553991226.db2.gz PVGCRUSWVPDSJG-UHFFFAOYSA-N 0 0 488.456 6.549 50 5 JKBARN CCc1cc2c(cc1OCc1ccc([N+](=O)[O-])cc1)oc(C)c(-c1nc3ccccc3s1)c2=O ZINC000001840465 553994937 /nfs/dbraw/zinc/99/49/37/553994937.db2.gz WQXQKFIMBHITDE-UHFFFAOYSA-N 0 0 472.522 6.428 50 5 JKBARN CC1=CC(C)(C)N(C(=O)c2ccc(Cl)cc2)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000001841230 553995158 /nfs/dbraw/zinc/99/51/58/553995158.db2.gz XRFLAZVGZFRXJV-UHFFFAOYSA-N 0 0 476.916 6.310 50 5 JKBARN O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000001852850 553996287 /nfs/dbraw/zinc/99/62/87/553996287.db2.gz GQPBDCOJCWFEHP-VWLOTQADSA-N 0 0 487.895 6.822 50 5 JKBARN CC1=CC(C)(C)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc([C@]3(C)CC(C)(C)Nc4ccccc43)cc21 ZINC000001867600 553999556 /nfs/dbraw/zinc/99/95/56/553999556.db2.gz PPTLQOQXJQPORK-HKBQPEDESA-N 0 0 495.623 7.337 50 5 JKBARN CSc1nc2c(sc3nc(CC(C)C)c4c(c32)CCC4)c(SCc2ccc([N+](=O)[O-])cc2)n1 ZINC000001897791 554002031 /nfs/dbraw/zinc/00/20/31/554002031.db2.gz RABACDHMCWVEKU-UHFFFAOYSA-N 0 0 496.683 6.849 50 5 JKBARN COc1cc([N+](=O)[O-])cc2c1O[C@@]1(C=C2)N(C)c2ccc3c4ccccc4sc3c2C1(C)C ZINC000001900524 554002318 /nfs/dbraw/zinc/00/23/18/554002318.db2.gz SPYPNEXPKHCSCL-AREMUKBSSA-N 0 0 458.539 6.501 50 5 JKBARN Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000001958213 554007899 /nfs/dbraw/zinc/00/78/99/554007899.db2.gz DWJCQSMAWGSZPQ-DTQAZKPQSA-N 0 0 483.524 5.026 50 5 JKBARN O=C(c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002025576 554009236 /nfs/dbraw/zinc/00/92/36/554009236.db2.gz PODXGKOHEJNQSQ-UHFFFAOYSA-N 0 0 456.410 6.319 50 5 JKBARN O=C(Oc1ccccc1-c1ccccc1OC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000002028841 554009414 /nfs/dbraw/zinc/00/94/14/554009414.db2.gz QUVKQMWIACYGSX-UHFFFAOYSA-N 0 0 484.420 5.608 50 5 JKBARN Cc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)ccc3o2)c2ccccc12 ZINC000002050727 554011102 /nfs/dbraw/zinc/01/11/02/554011102.db2.gz PZUBKQDBHYESIC-UHFFFAOYSA-N 0 0 468.425 6.025 50 5 JKBARN Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002053023 554011986 /nfs/dbraw/zinc/01/19/86/554011986.db2.gz KLILNTSDUKSQKF-UHFFFAOYSA-N 0 0 452.810 5.525 50 5 JKBARN CCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccccc3[N+](=O)[O-])o1)Nc1ccccc1-2 ZINC000002059784 554016403 /nfs/dbraw/zinc/01/64/03/554016403.db2.gz FJQUJEWTESLYQV-JOCHJYFZSA-N 0 0 475.530 6.102 50 5 JKBARN O=c1oc2ccc3ccccc3c2cc1-c1nnc(Nc2ccc(Br)cc2)s1 ZINC000002063628 554019047 /nfs/dbraw/zinc/01/90/47/554019047.db2.gz YQCGVNVIFJEMPG-UHFFFAOYSA-N 0 0 450.317 5.971 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1[N+](=O)[O-] ZINC000002064394 554019398 /nfs/dbraw/zinc/01/93/98/554019398.db2.gz OZMAFXPBEYOUTP-UHFFFAOYSA-N 0 0 464.528 5.007 50 5 JKBARN c1ccc(CSc2nnc3c(n2)O[C@H](c2c4ccccc4cc4ccccc42)Nc2ccccc2-3)cc1 ZINC000002073727 554023102 /nfs/dbraw/zinc/02/31/02/554023102.db2.gz HGWVCONQFOSSGA-GDLZYMKVSA-N 0 0 498.611 7.640 50 5 JKBARN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc21 ZINC000002082079 554027900 /nfs/dbraw/zinc/02/79/00/554027900.db2.gz JHJSSOGOHUWZTO-UHFFFAOYSA-N 0 0 472.715 7.023 50 5 JKBARN Cc1c(C(=O)OC(C)C)sc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1C(=O)OC(C)C ZINC000002083579 554029136 /nfs/dbraw/zinc/02/91/36/554029136.db2.gz NWMUMPALAYTCJC-UHFFFAOYSA-N 0 0 468.915 5.001 50 5 JKBARN COc1ccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2ccc(OC)c(Cl)c2)cc1Cl ZINC000002084191 554029781 /nfs/dbraw/zinc/02/97/81/554029781.db2.gz QMWAOKZSRYEAPT-UHFFFAOYSA-N 0 0 486.315 6.349 50 5 JKBARN CCOc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000002084782 554030566 /nfs/dbraw/zinc/03/05/66/554030566.db2.gz CQODKVOMFANZFG-HYARGMPZSA-N 0 0 458.470 5.225 50 5 JKBARN Cc1nn(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002088002 554033187 /nfs/dbraw/zinc/03/31/87/554033187.db2.gz PDMGMRWABQHKBG-UHFFFAOYSA-N 0 0 475.504 6.642 50 5 JKBARN CCCOC(=O)c1c(-c2ccc([C@H](C)CC)cc2)csc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002089643 554034150 /nfs/dbraw/zinc/03/41/50/554034150.db2.gz XOTHBVKFAXMRSH-MRXNPFEDSA-N 0 0 466.559 6.656 50 5 JKBARN CCCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002090052 554034562 /nfs/dbraw/zinc/03/45/62/554034562.db2.gz OOLWRDFHQOAQEA-UHFFFAOYSA-N 0 0 466.559 6.440 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000002093029 554036796 /nfs/dbraw/zinc/03/67/96/554036796.db2.gz IHZPZIDVJGXCNF-GFCCVEGCSA-N 0 0 464.971 5.890 50 5 JKBARN Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccccc2[N+](=O)[O-])Nc2ccccc2-3)cc1 ZINC000002094455 554038398 /nfs/dbraw/zinc/03/83/98/554038398.db2.gz WJTKNDVMZYSHRH-QFIPXVFZSA-N 0 0 457.515 5.551 50 5 JKBARN CCOC(=O)c1c(-c2cccc(Br)c2)csc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002101529 554042581 /nfs/dbraw/zinc/04/25/81/554042581.db2.gz ORBRTNIQJOFHFH-UHFFFAOYSA-N 0 0 475.320 5.515 50 5 JKBARN COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc(C)c1-c1ccc(C)c(C)c1 ZINC000002101516 554042685 /nfs/dbraw/zinc/04/26/85/554042685.db2.gz BPZLCFQVGMFQOE-UHFFFAOYSA-N 0 0 469.475 5.196 50 5 JKBARN Cc1cccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C(=O)OC(C)C)c1 ZINC000002101301 554042698 /nfs/dbraw/zinc/04/26/98/554042698.db2.gz QCOTZFHZDDMIKA-UHFFFAOYSA-N 0 0 469.475 5.357 50 5 JKBARN CCOc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C(=O)OC(C)C)cc1 ZINC000002101978 554042976 /nfs/dbraw/zinc/04/29/76/554042976.db2.gz ASUBJTPZQKYLCM-UHFFFAOYSA-N 0 0 499.501 5.448 50 5 JKBARN CCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002102378 554043224 /nfs/dbraw/zinc/04/32/24/554043224.db2.gz LTIBZNSLKLSMHQ-UHFFFAOYSA-N 0 0 455.448 5.051 50 5 JKBARN CCOC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002103647 554044144 /nfs/dbraw/zinc/04/41/44/554044144.db2.gz IFUJFJPRZXBDHI-UHFFFAOYSA-N 0 0 469.475 5.277 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C)c1-c1ccc(C2CCCCC2)cc1 ZINC000002110729 554049705 /nfs/dbraw/zinc/04/97/05/554049705.db2.gz PYEFTMQWWUHIPW-UHFFFAOYSA-N 0 0 492.597 7.108 50 5 JKBARN CCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C)c1-c1ccc([C@H](C)CC)cc1 ZINC000002110722 554049765 /nfs/dbraw/zinc/04/97/65/554049765.db2.gz ZAYZSXCUFSBZTO-MRXNPFEDSA-N 0 0 480.586 6.964 50 5 JKBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc21 ZINC000002114916 554053175 /nfs/dbraw/zinc/05/31/75/554053175.db2.gz UIGSLHZEBURDJI-UHFFFAOYSA-N 0 0 452.297 6.678 50 5 JKBARN CCn1c2ccccc2c2cc(N3COc4c(C)c5oc(=O)c6ccccc6c5cc4C3)ccc21 ZINC000002117043 554053714 /nfs/dbraw/zinc/05/37/14/554053714.db2.gz KAJFBIFODKOIGC-UHFFFAOYSA-N 0 0 460.533 6.739 50 5 biogenic JKBARN CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc21 ZINC000002150265 554069255 /nfs/dbraw/zinc/06/92/55/554069255.db2.gz YKEACJVCCRFVDU-DEOSSOPVSA-N 0 0 489.524 5.345 50 5 biogenic JKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000002150512 554069262 /nfs/dbraw/zinc/06/92/62/554069262.db2.gz NNWGOAJSKJXMFC-UHFFFAOYSA-N 0 0 455.910 7.711 50 5 JKBARN COc1ccc2c3ccc(OC(=O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)cc3oc(=O)c2c1 ZINC000002150457 554069326 /nfs/dbraw/zinc/06/93/26/554069326.db2.gz PWFGOIZYGIGUQG-HSZRJFAPSA-N 0 0 475.497 5.126 50 5 biogenic JKBARN O=[N+]([O-])c1ccc(Oc2cncc(Cl)c2)c(-c2nnc(-c3ccc(Cl)cc3Cl)o2)c1 ZINC000002153968 554071373 /nfs/dbraw/zinc/07/13/73/554071373.db2.gz UNXXLUZAHQETJG-UHFFFAOYSA-N 0 0 463.664 6.459 50 5 JKBARN CC(C)(C)c1ccc(-c2nnc(-c3cc([N+](=O)[O-])ccc3Oc3cncc(Cl)c3)o2)cc1 ZINC000002153965 554071533 /nfs/dbraw/zinc/07/15/33/554071533.db2.gz VYFJQJLVDHEKBI-UHFFFAOYSA-N 0 0 450.882 6.450 50 5 JKBARN COc1cc([N+](=O)[O-])c(OC)cc1SCC1N=NC(=S)N1c1ccc(Cl)c(Cl)c1 ZINC000002161050 554074379 /nfs/dbraw/zinc/07/43/79/554074379.db2.gz RIILDNYHDSLHEU-UHFFFAOYSA-N 0 0 473.363 5.081 50 5 JKBARN O=C(Oc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1 ZINC000002162689 554074884 /nfs/dbraw/zinc/07/48/84/554074884.db2.gz SLTLDPYTXBCYPP-UHFFFAOYSA-N 0 0 458.108 5.614 50 5 JKBARN Cc1cc(Cl)ccc1NC(=O)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002172511 554076972 /nfs/dbraw/zinc/07/69/72/554076972.db2.gz DMOLJRGBGPFYFB-UHFFFAOYSA-N 0 0 458.883 6.260 50 5 JKBARN Fc1ccccc1COc1ccc(-c2cc(-c3cccnc3)nc3ccc4ccccc4c32)cc1 ZINC000002191675 554086574 /nfs/dbraw/zinc/08/65/74/554086574.db2.gz ARQMSNNAFLKPCG-UHFFFAOYSA-N 0 0 456.520 7.835 50 5 JKBARN CC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21 ZINC000002195009 554088651 /nfs/dbraw/zinc/08/86/51/554088651.db2.gz RSWXNAGRFYTXKA-VOIUYBSRSA-N 0 0 474.473 5.036 50 5 JKBARN CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21 ZINC000002195013 554088682 /nfs/dbraw/zinc/08/86/82/554088682.db2.gz RSWXNAGRFYTXKA-GYCJOSAFSA-N 0 0 474.473 5.036 50 5 JKBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@H](C)c2ccccc2)c3=O)cc1C ZINC000002211040 554095056 /nfs/dbraw/zinc/09/50/56/554095056.db2.gz HXUKQEUQVNFPDR-LJQANCHMSA-N 0 0 459.553 5.818 50 5 JKBARN Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc([N+](=O)[O-])c1)N(c1nc2c(cc(C)cc2C)s1)C3=O ZINC000002216398 554098178 /nfs/dbraw/zinc/09/81/78/554098178.db2.gz QIPFVUWSXITDAW-QHCPKHFHSA-N 0 0 497.532 5.986 50 5 JKBARN CCCCc1ccc(-n2c3ncn(-c4cc(C)ccc4C)c(=O)c3c3nc4ccccc4nc32)cc1 ZINC000002218352 554099455 /nfs/dbraw/zinc/09/94/55/554099455.db2.gz LRWPEJZWSOCILT-UHFFFAOYSA-N 0 0 473.580 6.232 50 5 JKBARN Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@H](C)c2ccccc2)c3=O)c1 ZINC000002230994 554105285 /nfs/dbraw/zinc/10/52/85/554105285.db2.gz CWPISFUDNGUSFS-LJQANCHMSA-N 0 0 459.553 5.818 50 5 JKBARN CCCCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002234805 554106997 /nfs/dbraw/zinc/10/69/97/554106997.db2.gz MWWGDWRPZQSKEP-UHFFFAOYSA-N 0 0 483.572 5.214 50 5 JKBARN O=C(NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000002238781 554108688 /nfs/dbraw/zinc/10/86/88/554108688.db2.gz YSDZRIMONMINLY-UHFFFAOYSA-N 0 0 452.879 5.183 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccccc3)c2ncn1Cc1ccc(Cl)cc1 ZINC000002240677 554109790 /nfs/dbraw/zinc/10/97/90/554109790.db2.gz CPMSVCSLJKRFTO-UHFFFAOYSA-N 0 0 451.917 5.044 50 5 JKBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4sc3nc2-c2ccc(Cl)cc2)cc1 ZINC000002241874 554109990 /nfs/dbraw/zinc/10/99/90/554109990.db2.gz COOXJOQSKVVQAD-UHFFFAOYSA-N 0 0 460.942 5.349 50 5 JKBARN COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(C)cc32)cc1[N+](=O)[O-] ZINC000002245810 554111315 /nfs/dbraw/zinc/11/13/15/554111315.db2.gz CHDODHZJNAATIZ-UHFFFAOYSA-N 0 0 490.899 5.820 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(F)c(Cl)c3)c2ncn1Cc1ccccc1Cl ZINC000002246549 554111687 /nfs/dbraw/zinc/11/16/87/554111687.db2.gz ZZLHFIXCMLHBEF-UHFFFAOYSA-N 0 0 490.325 5.778 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2C2CCCCC2)c(=O)n1Cc1ccc(Cl)cc1 ZINC000002247311 554112234 /nfs/dbraw/zinc/11/22/34/554112234.db2.gz XULOTVDQHCMVRZ-UHFFFAOYSA-N 0 0 457.965 5.810 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)c(=O)n1Cc1ccccc1Cl ZINC000002247151 554112239 /nfs/dbraw/zinc/11/22/39/554112239.db2.gz OUYIOZADMSJWFO-UHFFFAOYSA-N 0 0 495.926 5.022 50 5 JKBARN Cc1ccccc1-n1c2nc3ccccc3nc2c2c1ncn(Cc1ccccc1Cl)c2=O ZINC000002247992 554112725 /nfs/dbraw/zinc/11/27/25/554112725.db2.gz PRPJVGSWMKTPQH-UHFFFAOYSA-N 0 0 451.917 5.294 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)cc2)c(=O)n1Cc1ccccc1Cl ZINC000002249329 554113471 /nfs/dbraw/zinc/11/34/71/554113471.db2.gz LPMXBMWQAIETBE-UHFFFAOYSA-N 0 0 486.362 5.947 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)cc3)c2ncn1Cc1ccc(Cl)cc1 ZINC000002249441 554113767 /nfs/dbraw/zinc/11/37/67/554113767.db2.gz GXGSJQBEKZAVBT-UHFFFAOYSA-N 0 0 472.335 5.639 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)c(Cl)c3)c2ncn1CCc1ccccc1 ZINC000002252095 554116086 /nfs/dbraw/zinc/11/60/86/554116086.db2.gz NSVXRZJAUZFGRW-UHFFFAOYSA-N 0 0 486.362 5.833 50 5 JKBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2Cl)c3=O)cc1C ZINC000002255410 554118352 /nfs/dbraw/zinc/11/83/52/554118352.db2.gz JIBKASDKSBPMOJ-UHFFFAOYSA-N 0 0 465.944 5.602 50 5 JKBARN C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000002268106 554125501 /nfs/dbraw/zinc/12/55/01/554125501.db2.gz KFBXEYUPJHUQSW-FOIQADDNSA-N 0 0 477.973 7.055 50 5 JKBARN C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000002268108 554125567 /nfs/dbraw/zinc/12/55/67/554125567.db2.gz KFBXEYUPJHUQSW-QRWLVFNGSA-N 0 0 477.973 7.055 50 5 JKBARN C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000002268107 554125599 /nfs/dbraw/zinc/12/55/99/554125599.db2.gz KFBXEYUPJHUQSW-YWZLYKJASA-N 0 0 477.973 7.055 50 5 JKBARN CCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@@H]1C ZINC000002273647 554127947 /nfs/dbraw/zinc/12/79/47/554127947.db2.gz QJAONJBSDZDDAC-IDISGSTGSA-N 0 0 485.584 6.688 50 5 JKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000002274364 554128266 /nfs/dbraw/zinc/12/82/66/554128266.db2.gz BYBHOQRKVCDZQS-UHFFFAOYSA-N 0 0 479.467 6.994 50 5 JKBARN Cc1cccc(NC(=O)/C(=C/c2c3ccccc3cc3ccccc32)NC(=O)c2ccccc2)c1 ZINC000002285673 554132923 /nfs/dbraw/zinc/13/29/23/554132923.db2.gz XQZMCNYUPKNSCN-BRPDVVIDSA-N 0 0 456.545 6.711 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c(=O)n1Cc1ccccc1 ZINC000002298310 554138440 /nfs/dbraw/zinc/13/84/40/554138440.db2.gz BSWJRNAQIBZVFS-UHFFFAOYSA-N 0 0 465.944 5.353 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccccc1 ZINC000002305321 554141511 /nfs/dbraw/zinc/14/15/11/554141511.db2.gz WWGLQUOFSRESNM-UHFFFAOYSA-N 0 0 486.362 5.947 50 5 JKBARN Clc1ccc(-n2c(-c3ccc(Br)cc3)cn3c4ccc5ccccc5c4nc32)cc1 ZINC000002306072 554141931 /nfs/dbraw/zinc/14/19/31/554141931.db2.gz WPBYCGKRHAVZCM-UHFFFAOYSA-N 0 0 472.773 7.514 50 5 JKBARN O=C(COC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000002306524 554142113 /nfs/dbraw/zinc/14/21/13/554142113.db2.gz HFHZMZJNRFOVQI-UHFFFAOYSA-N 0 0 489.487 5.912 50 5 JKBARN Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000002313187 554144432 /nfs/dbraw/zinc/14/44/32/554144432.db2.gz BTAZZLVZTUTYJI-UHFFFAOYSA-N 0 0 454.482 5.775 50 5 JKBARN CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002316685 554146080 /nfs/dbraw/zinc/14/60/80/554146080.db2.gz VHGSCDBLSJPRPV-AREMUKBSSA-N 0 0 459.571 5.604 50 5 JKBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000002328432 554150086 /nfs/dbraw/zinc/15/00/86/554150086.db2.gz BLMISXMTNWCEJX-UHFFFAOYSA-N 0 0 493.607 5.464 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(C(F)(F)F)c2)c(=O)n1CCC(C)C ZINC000002333708 554152796 /nfs/dbraw/zinc/15/27/96/554152796.db2.gz TYLDDPSCBKVOHI-UHFFFAOYSA-N 0 0 499.924 6.310 50 5 JKBARN COc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000002342661 554156585 /nfs/dbraw/zinc/15/65/85/554156585.db2.gz WITLXZBADUSDOV-OAQYLSRUSA-N 0 0 485.477 5.069 50 5 JKBARN O=[N+]([O-])c1ccc2oc(-c3ccc(Oc4ccc(-c5nc6cc([N+](=O)[O-])ccc6o5)cc4)cc3)nc2c1 ZINC000002347346 554159651 /nfs/dbraw/zinc/15/96/51/554159651.db2.gz UPNKFEKJGKLRRH-UHFFFAOYSA-N 0 0 494.419 6.912 50 5 JKBARN COc1ccc2c(c1)oc(=O)cc2-c1cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O ZINC000002360178 554165374 /nfs/dbraw/zinc/16/53/74/554165374.db2.gz GIUBFOMGNJTUIY-UHFFFAOYSA-N 0 0 471.421 5.062 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c(=O)n1Cc1ccccc1 ZINC000002365080 554167280 /nfs/dbraw/zinc/16/72/80/554167280.db2.gz WOGOELPCWCUJRY-UHFFFAOYSA-N 0 0 465.944 5.548 50 5 JKBARN O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000002368462 554168825 /nfs/dbraw/zinc/16/88/25/554168825.db2.gz JSLVFPNCXOBCJH-UHFFFAOYSA-N 0 0 491.297 5.612 50 5 JKBARN CCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c1=O ZINC000002372529 554171485 /nfs/dbraw/zinc/17/14/85/554171485.db2.gz BZWZIROYHVKABV-UHFFFAOYSA-N 0 0 475.552 6.266 50 5 JKBARN COCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c1=O ZINC000002375187 554173141 /nfs/dbraw/zinc/17/31/41/554173141.db2.gz FQPGSADMIBMXBE-UHFFFAOYSA-N 0 0 477.524 5.112 50 5 JKBARN Cc1cccc2c(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc(-c3ccccc3)nc12 ZINC000002388885 554178709 /nfs/dbraw/zinc/17/87/09/554178709.db2.gz HXYACFPACPGUSW-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000002388982 554178847 /nfs/dbraw/zinc/17/88/47/554178847.db2.gz YKIKLEGJQPPKEN-QHCPKHFHSA-N 0 0 473.525 5.645 50 5 JKBARN O=C(Oc1ccc2c(=O)c(-c3ccc(Br)cc3)coc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000002399676 554184899 /nfs/dbraw/zinc/18/48/99/554184899.db2.gz KJQHKTSFTOOGDU-UHFFFAOYSA-N 0 0 466.243 5.350 50 5 JKBARN Cc1c(OC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)ccc2c3ccccc3c(=O)oc12 ZINC000002399416 554184989 /nfs/dbraw/zinc/18/49/89/554184989.db2.gz LRBSQUNJRNFYIY-SANMLTNESA-N 0 0 493.515 5.828 50 5 JKBARN CCCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCC(C)C)c3=O)cc1 ZINC000002412192 554192677 /nfs/dbraw/zinc/19/26/77/554192677.db2.gz KEAXTIRGTAYGAC-UHFFFAOYSA-N 0 0 497.599 5.595 50 5 JKBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)c(C)c2)c1=O ZINC000002415582 554194744 /nfs/dbraw/zinc/19/47/44/554194744.db2.gz JZAYZLPMAQKKLE-CQSZACIVSA-N 0 0 476.378 5.634 50 5 JKBARN CC[C@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)c(C)c2)c1=O ZINC000002415583 554194757 /nfs/dbraw/zinc/19/47/57/554194757.db2.gz JZAYZLPMAQKKLE-AWEZNQCLSA-N 0 0 476.378 5.634 50 5 JKBARN Cc1cc(-n2c3ncn(CCC(C)C)c(=O)c3c3nc4ccccc4nc32)ccc1Br ZINC000002418809 554197255 /nfs/dbraw/zinc/19/72/55/554197255.db2.gz LAFLDPQJOMMSNH-UHFFFAOYSA-N 0 0 476.378 5.401 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C)c(Cl)c2)c1=O ZINC000002422703 554199333 /nfs/dbraw/zinc/19/93/33/554199333.db2.gz YOWJWTRZHKQAFQ-UHFFFAOYSA-N 0 0 459.981 6.134 50 5 JKBARN CCn1c2ccccc2c2cc(-n3cc(OC(C)=O)c4c5nc6ccccc6n5c(C)nc43)ccc21 ZINC000002423347 554199602 /nfs/dbraw/zinc/19/96/02/554199602.db2.gz ILKKINQHYMSNFB-UHFFFAOYSA-N 0 0 473.536 6.188 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccccc2OC)c1=O ZINC000002427311 554202348 /nfs/dbraw/zinc/20/23/48/554202348.db2.gz RCTQQDDBWYLSIG-UHFFFAOYSA-N 0 0 455.562 5.240 50 5 JKBARN Cc1nc2c3c4c(sc3n3c(SCc5ccc(Cl)cc5)nnc3n2n1)COC(C)(C)C4 ZINC000002437762 554208326 /nfs/dbraw/zinc/20/83/26/554208326.db2.gz PQNBXKCKHAWCFX-UHFFFAOYSA-N 0 0 471.011 5.092 50 5 JKBARN CCCCc1ccc(-n2cc(OC(=O)CCC)c3c4nc5ccccc5n4c(CCC)nc32)cc1 ZINC000002439275 554209053 /nfs/dbraw/zinc/20/90/53/554209053.db2.gz JKBBSEUQTLPZLX-UHFFFAOYSA-N 0 0 468.601 6.827 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)c(=O)n1CCC(C)C ZINC000002439527 554209277 /nfs/dbraw/zinc/20/92/77/554209277.db2.gz UFJDUJGXXOGFET-UHFFFAOYSA-N 0 0 465.479 5.657 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccccc2Cl)c1=O ZINC000002441697 554210073 /nfs/dbraw/zinc/21/00/73/554210073.db2.gz KBLYWYPWAGZPRR-UHFFFAOYSA-N 0 0 459.981 5.885 50 5 JKBARN COC(=O)c1c2ccc3c4ccccc4ccc3n2c(C(=O)c2ccc3ccccc3c2)c1C(=O)OC ZINC000002510478 554231797 /nfs/dbraw/zinc/23/17/97/554231797.db2.gz MZQXRKJCKXFGEV-UHFFFAOYSA-N 0 0 487.511 6.203 50 5 JKBARN CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3cccc4ccccc43)cc12 ZINC000002529470 554232556 /nfs/dbraw/zinc/23/25/56/554232556.db2.gz AWQFJEWLJYORMD-UHFFFAOYSA-N 0 0 465.465 5.470 50 5 JKBARN CC(=O)O[C@@H]1CC[C@@]2(C)C(=C([N+](=O)[O-])C[C@H]3[C@@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000002557434 554236002 /nfs/dbraw/zinc/23/60/02/554236002.db2.gz HBNDZPJHNAAEAB-FFYBBCFRSA-N 0 0 473.698 7.564 50 5 biogenic JKBARN Cc1ccc(-c2nc3ccc(C)cc3c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2C)cc1 ZINC000002578178 554237338 /nfs/dbraw/zinc/23/73/38/554237338.db2.gz STYZFNWJRHSQDL-UHFFFAOYSA-N 0 0 454.482 5.775 50 5 JKBARN Cc1ccc(CN2C(=S)N[C@H](c3cccc([N+](=O)[O-])c3)C(C(=O)OCc3ccccc3)=C2C)cc1 ZINC000002661974 554275307 /nfs/dbraw/zinc/27/53/07/554275307.db2.gz QXDPMKVRFQAAAI-RUZDIDTESA-N 0 0 487.581 5.352 50 5 JKBARN COc1ccccc1-c1c(=O)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1C(F)(F)F ZINC000002666286 554278230 /nfs/dbraw/zinc/27/82/30/554278230.db2.gz WIURKYDKMHLYHH-UHFFFAOYSA-N 0 0 471.387 5.975 50 5 JKBARN O=C(N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000002682664 554282159 /nfs/dbraw/zinc/28/21/59/554282159.db2.gz WNBMJTYVBCZIQK-CQSZACIVSA-N 0 0 491.080 5.805 50 5 JKBARN O=C(N[C@@H](Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000002682660 554282162 /nfs/dbraw/zinc/28/21/62/554282162.db2.gz PMXUHINAMPJNGO-CQSZACIVSA-N 0 0 457.528 5.440 50 5 JKBARN CCCCn1c2ccc(Br)cc2c2nc3cc(OC(C)C)c(OC(C)C)cc3nc21 ZINC000002690679 554285973 /nfs/dbraw/zinc/28/59/73/554285973.db2.gz KVISWBZUXKVKQC-UHFFFAOYSA-N 0 0 470.411 6.875 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=S)Nc1ccccc1C)CC2 ZINC000002718176 554303664 /nfs/dbraw/zinc/30/36/64/554303664.db2.gz ICSNMNPWSLBDQF-HSZRJFAPSA-N 0 0 493.585 5.296 50 5 JKBARN COc1ccc(CC(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2C(C)(C)C)cc1 ZINC000002718590 554303963 /nfs/dbraw/zinc/30/39/63/554303963.db2.gz GPIFSWBWZFWOCD-UHFFFAOYSA-N 0 0 455.536 5.163 50 5 JKBARN CCOc1ccc(C(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2C(C)(C)C)cc1OCC ZINC000002718579 554303988 /nfs/dbraw/zinc/30/39/88/554303988.db2.gz LTVHWOWUCGMACB-UHFFFAOYSA-N 0 0 499.589 6.023 50 5 JKBARN Cc1nn(-c2ccccc2)c(OC(=O)c2ccccc2[N+](=O)[O-])c1Sc1ccccc1[N+](=O)[O-] ZINC000002718514 554304004 /nfs/dbraw/zinc/30/40/04/554304004.db2.gz CLTYXPKABWDHOF-UHFFFAOYSA-N 0 0 476.470 5.368 50 5 JKBARN Cc1ccc(Oc2cc(NC(=O)c3cccc(Cn4cc([N+](=O)[O-])cn4)c3)cc([N+](=O)[O-])c2)cc1 ZINC000002735327 554318826 /nfs/dbraw/zinc/31/88/26/554318826.db2.gz GGWYMOXWLOCZRW-UHFFFAOYSA-N 0 0 473.445 5.101 50 5 JKBARN Cc1cc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)ccc1-c1cc2ccccc2oc1=O ZINC000002736882 554319747 /nfs/dbraw/zinc/31/97/47/554319747.db2.gz AAZMWWACAYWNEY-UHFFFAOYSA-N 0 0 459.414 5.146 50 5 JKBARN Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1cc(Oc2cc(C)cc(C)c2)cc([N+](=O)[O-])c1 ZINC000002739406 554320762 /nfs/dbraw/zinc/32/07/62/554320762.db2.gz SHIHOKSSIMKWBU-UHFFFAOYSA-N 0 0 456.502 6.059 50 5 JKBARN CCCCCSc1nnc2c(n1)O[C@@H](c1c3ccccc3cc3ccccc31)Nc1ccccc1-2 ZINC000002742090 554322197 /nfs/dbraw/zinc/32/21/97/554322197.db2.gz FCDBCWYVZHRJFP-MHZLTWQESA-N 0 0 478.621 7.630 50 5 JKBARN CCCOC(=O)c1c2c(sc1NC(=O)c1ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc1)CCCC2 ZINC000002753383 554327398 /nfs/dbraw/zinc/32/73/98/554327398.db2.gz MNXHGPFSDBNNGT-UHFFFAOYSA-N 0 0 496.589 5.216 50 5 JKBARN Cc1ccc(C(=O)COC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1C ZINC000002766413 554333740 /nfs/dbraw/zinc/33/37/40/554333740.db2.gz ARBYFKKEEXOETQ-UHFFFAOYSA-N 0 0 473.403 6.062 50 5 JKBARN CCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C)c1-c1ccc(CCC)cc1 ZINC000002767900 554334345 /nfs/dbraw/zinc/33/43/45/554334345.db2.gz RVRZVUIUPLJRKR-UHFFFAOYSA-N 0 0 466.559 6.403 50 5 JKBARN Cc1ccc(Cl)cc1N[C@H](CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002819159 554364312 /nfs/dbraw/zinc/36/43/12/554364312.db2.gz IBLXBEPPHZLDBH-JOCHJYFZSA-N 0 0 480.904 5.036 50 5 JKBARN CCCSc1nnc2c(n1)O[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccc(Br)cc1-2 ZINC000002822726 554364874 /nfs/dbraw/zinc/36/48/74/554364874.db2.gz KAENXVMDHCEVJL-QGZVFWFLSA-N 0 0 474.340 5.215 50 5 JKBARN O=[N+]([O-])c1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)ccc1Cl ZINC000002823650 554365150 /nfs/dbraw/zinc/36/51/50/554365150.db2.gz KWPZGVBXLRUNPI-NRFANRHFSA-N 0 0 495.923 6.035 50 5 JKBARN CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 ZINC000002835618 554369460 /nfs/dbraw/zinc/36/94/60/554369460.db2.gz LWBFZIKICNODBL-UHFFFAOYSA-N 0 0 487.585 5.698 50 5 JKBARN O=c1oc2c(Br)cc([N+](=O)[O-])cc2cc1-c1nc(-c2ccc(Cl)cc2)cs1 ZINC000002837339 554370877 /nfs/dbraw/zinc/37/08/77/554370877.db2.gz YZKJQIYDUBHNME-UHFFFAOYSA-N 0 0 463.696 5.908 50 5 JKBARN CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)ccc3Cl)nc2c1 ZINC000002843962 554374932 /nfs/dbraw/zinc/37/49/32/554374932.db2.gz UNULSGZBWUKCBP-UHFFFAOYSA-N 0 0 494.960 6.054 50 5 JKBARN CCOc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000002844900 554375452 /nfs/dbraw/zinc/37/54/52/554375452.db2.gz PPWJBKTVFLZBPP-BKUYFWCQSA-N 0 0 462.433 5.056 50 5 JKBARN CCCS(=O)(=O)c1ccc(COC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3Cl)cc2)cc1 ZINC000002862822 554389576 /nfs/dbraw/zinc/38/95/76/554389576.db2.gz IYTMPUQVLIOVOE-UHFFFAOYSA-N 0 0 489.933 5.581 50 5 JKBARN Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000002864031 554390459 /nfs/dbraw/zinc/39/04/59/554390459.db2.gz YPRUMVDVHWSSLG-UHFFFAOYSA-N 0 0 462.556 5.615 50 5 JKBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl ZINC000002865857 554391515 /nfs/dbraw/zinc/39/15/15/554391515.db2.gz WIYSLRGKABYSBE-UHFFFAOYSA-N 0 0 474.325 6.196 50 5 JKBARN CCOc1ccc(-c2nc(-c3cc4cc([N+](=O)[O-])cc(Br)c4oc3=O)cs2)cc1 ZINC000002874894 554397737 /nfs/dbraw/zinc/39/77/37/554397737.db2.gz JVDORLILHBNJPI-UHFFFAOYSA-N 0 0 473.304 5.653 50 5 JKBARN CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000002874721 554397744 /nfs/dbraw/zinc/39/77/44/554397744.db2.gz AOFPREOKYKCGJF-UHFFFAOYSA-N 0 0 473.938 5.638 50 5 JKBARN O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000002877548 554399714 /nfs/dbraw/zinc/39/97/14/554399714.db2.gz QTKKFMGDIAHDOK-UHFFFAOYSA-N 0 0 455.253 5.927 50 5 JKBARN O=C(NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cc(Cl)ccc1Cl ZINC000002880228 554402267 /nfs/dbraw/zinc/40/22/67/554402267.db2.gz RHXLIQYEMLKKMW-UHFFFAOYSA-N 0 0 453.332 5.152 50 5 JKBARN CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1 ZINC000002881289 554403177 /nfs/dbraw/zinc/40/31/77/554403177.db2.gz IYNDZAPVAJSBED-UHFFFAOYSA-N 0 0 458.522 5.044 50 5 JKBARN CCCCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccccc2)cc1 ZINC000002902192 554410294 /nfs/dbraw/zinc/41/02/94/554410294.db2.gz IFFVTPIAKXRCHU-HKOYGPOVSA-N 0 0 459.502 5.183 50 5 JKBARN O=c1oc2ccc3ccccc3c2cc1-c1csc(Nc2cc(C(F)(F)F)ccc2Cl)n1 ZINC000002956230 554412873 /nfs/dbraw/zinc/41/28/73/554412873.db2.gz GIAVGJJHKSWIFN-UHFFFAOYSA-N 0 0 472.875 7.486 50 5 JKBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 ZINC000002979224 554416859 /nfs/dbraw/zinc/41/68/59/554416859.db2.gz PRMYLARUMJPCPX-UHFFFAOYSA-N 0 0 458.257 5.727 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)cc1[N+](=O)[O-] ZINC000002980905 554417488 /nfs/dbraw/zinc/41/74/88/554417488.db2.gz UFZHEPWWGVUWLW-UHFFFAOYSA-N 0 0 496.932 5.500 50 5 JKBARN Cc1cc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])c3)oc2c(C)c1 ZINC000002984168 554418850 /nfs/dbraw/zinc/41/88/50/554418850.db2.gz JRJTVHKQUURFPX-UHFFFAOYSA-N 0 0 480.933 5.800 50 5 JKBARN CCCCOc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000002984766 554419086 /nfs/dbraw/zinc/41/90/86/554419086.db2.gz UREKWEYICDQNHR-UHFFFAOYSA-N 0 0 456.549 5.024 50 5 JKBARN O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1ccccc1[N+](=O)[O-] ZINC000002984997 554419351 /nfs/dbraw/zinc/41/93/51/554419351.db2.gz KIJJLLBUFKQZJM-UHFFFAOYSA-N 0 0 468.947 5.652 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2C)cc1[N+](=O)[O-] ZINC000002985867 554419971 /nfs/dbraw/zinc/41/99/71/554419971.db2.gz ZBMSWHBXJLFYJV-UHFFFAOYSA-N 0 0 490.541 5.545 50 5 JKBARN CCC(=O)c1ccc(OC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 ZINC000002986081 554420361 /nfs/dbraw/zinc/42/03/61/554420361.db2.gz OANFRQFETXCYMF-UHFFFAOYSA-N 0 0 459.376 6.218 50 5 JKBARN COc1ccc(CSc2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1[N+](=O)[O-] ZINC000002997434 554422075 /nfs/dbraw/zinc/42/20/75/554422075.db2.gz SQCSVSFEXWHOKT-UHFFFAOYSA-N 0 0 471.347 5.306 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)Nc1cccc(Cl)c1)CC2 ZINC000003006356 554422708 /nfs/dbraw/zinc/42/27/08/554422708.db2.gz RKBKSNORYBQBTL-QFIPXVFZSA-N 0 0 497.935 5.476 50 5 JKBARN CCN(CC)c1cccc(Oc2cc(NC(=O)c3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)c1 ZINC000003144700 554427404 /nfs/dbraw/zinc/42/74/04/554427404.db2.gz RZRZNUCLQFJLGH-UHFFFAOYSA-N 0 0 474.344 6.792 50 5 JKBARN COc1cc(OC)cc(C(=O)Oc2c3ccccc3oc(=O)c2Sc2ccccc2[N+](=O)[O-])c1 ZINC000003189647 554429286 /nfs/dbraw/zinc/42/92/86/554429286.db2.gz WQLANOUMDZRBDP-UHFFFAOYSA-N 0 0 479.466 5.089 50 5 JKBARN CCN(CC)C(=S)S[C@H](c1ccc2ccccc2c1[N+](=O)[O-])S(=O)(=O)c1ccc(C)cc1 ZINC000003199868 554430056 /nfs/dbraw/zinc/43/00/56/554430056.db2.gz ASWWNCLHAPUWEZ-QFIPXVFZSA-N 0 0 488.656 5.889 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)CCN1c2ccccc2Sc2ccccc21 ZINC000003221053 554432491 /nfs/dbraw/zinc/43/24/91/554432491.db2.gz RBOPBEUJOQYDFL-INIZCTEOSA-N 0 0 493.541 5.167 50 5 JKBARN O=c1nc2n(c3scc(-c4ccccc4)c31)Cc1ccccc1[C@@H]2Sc1ccccc1[N+](=O)[O-] ZINC000003227536 554433782 /nfs/dbraw/zinc/43/37/82/554433782.db2.gz FCFRWJMAGXAMCQ-QHCPKHFHSA-N 0 0 483.574 6.277 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000003245276 554436389 /nfs/dbraw/zinc/43/63/89/554436389.db2.gz BXXJGBITZKKRAQ-MRXNPFEDSA-N 0 0 471.469 5.003 50 5 JKBARN COc1cc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)ccc1OCc1ccc(Cl)cc1 ZINC000003293989 554445534 /nfs/dbraw/zinc/44/55/34/554445534.db2.gz OCYRMRJUBPFPJD-UHFFFAOYSA-N 0 0 485.876 5.059 50 5 JKBARN CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000003294805 554445813 /nfs/dbraw/zinc/44/58/13/554445813.db2.gz RXXDUDJDVJZEEY-UHFFFAOYSA-N 0 0 454.552 5.330 50 5 JKBARN C[C@@H](OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003297517 554446470 /nfs/dbraw/zinc/44/64/70/554446470.db2.gz ZCMRRPHTCNJONO-MRXNPFEDSA-N 0 0 460.442 5.104 50 5 JKBARN CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)/C=C/c1ccccc1[N+](=O)[O-] ZINC000003315814 554449607 /nfs/dbraw/zinc/44/96/07/554449607.db2.gz UFHYTLVSSZANMT-FMIVXFBMSA-N 0 0 456.907 5.805 50 5 JKBARN O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000003322417 554451156 /nfs/dbraw/zinc/45/11/56/554451156.db2.gz IDGVQWKTBUJZRZ-WOJGMQOQSA-N 0 0 483.249 5.633 50 5 JKBARN CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000003339354 554454245 /nfs/dbraw/zinc/45/42/45/554454245.db2.gz AMKMBEKOMXQVHY-UHFFFAOYSA-N 0 0 462.502 5.870 50 5 JKBARN COc1ccc(-c2cc(-c3ccccc3)c3cc([N+](=O)[O-])ccc3n2)cc1CSc1ncccn1 ZINC000003343011 554454679 /nfs/dbraw/zinc/45/46/79/554454679.db2.gz CXBCIDMVVFFJHB-UHFFFAOYSA-N 0 0 480.549 6.568 50 5 JKBARN CCCOc1ccc(NC(=O)c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)cc1OCCC ZINC000003419608 554462579 /nfs/dbraw/zinc/46/25/79/554462579.db2.gz GKZBUNLRBUHRNC-UHFFFAOYSA-N 0 0 480.586 6.884 50 5 JKBARN CCOc1ccc([C@@H](C)NC(=O)c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1OCC ZINC000003433482 554463736 /nfs/dbraw/zinc/46/37/36/554463736.db2.gz ZBQUUVLPUOMMKP-MRXNPFEDSA-N 0 0 484.549 6.174 50 5 JKBARN O=c1c2ccccc2nc(Sc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1-c1ccccc1Cl ZINC000003454884 554465256 /nfs/dbraw/zinc/46/52/56/554465256.db2.gz VPYYNYQPSBPWJU-UHFFFAOYSA-N 0 0 477.851 6.117 50 5 JKBARN O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000004122611 554474685 /nfs/dbraw/zinc/47/46/85/554474685.db2.gz HNEJRBYQDVKWPX-UHFFFAOYSA-N 0 0 462.893 5.909 50 5 JKBARN O=C(Oc1ccc2c(c1)occ(Oc1ccc3ccccc3c1)c2=O)c1ccccc1[N+](=O)[O-] ZINC000004290459 554476672 /nfs/dbraw/zinc/47/66/72/554476672.db2.gz YYYHRAUOLTVOPZ-UHFFFAOYSA-N 0 0 453.406 5.866 50 5 JKBARN COc1ccc(NC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c([N+](=O)[O-])c1 ZINC000004284001 554476759 /nfs/dbraw/zinc/47/67/59/554476759.db2.gz DHQPVPJSASWSEV-WUXMJOGZSA-N 0 0 468.893 5.496 50 5 JKBARN CC(C)OC(=O)c1c2ccc3ccc4cccnc4c3n2c(C(=O)c2ccccc2)c1C(=O)OC(C)C ZINC000004542339 554477916 /nfs/dbraw/zinc/47/79/16/554477916.db2.gz HPDWONAOBKIYQO-UHFFFAOYSA-N 0 0 494.547 6.002 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl ZINC000004543116 554478302 /nfs/dbraw/zinc/47/83/02/554478302.db2.gz TXJLWEMWHVPPKJ-UHFFFAOYSA-N 0 0 499.137 6.713 50 5 JKBARN CC(C)OC(=O)c1c(C(=O)OC(C)C)c2c3ccccc3ccn2c1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000004542531 554478467 /nfs/dbraw/zinc/47/84/67/554478467.db2.gz MACWYBPPQDYBHW-UHFFFAOYSA-N 0 0 488.496 5.362 50 5 JKBARN CC(=O)Nc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)[nH]2)cc1 ZINC000006014814 554499907 /nfs/dbraw/zinc/49/99/07/554499907.db2.gz ATKAXANRRIDAGW-UHFFFAOYSA-N 0 0 474.520 6.944 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cc(Cl)cc(Cl)c2)c(=O)n1CC(C)C ZINC000006150651 554512161 /nfs/dbraw/zinc/51/21/61/554512161.db2.gz TTZKDXCVQWFUKB-UHFFFAOYSA-N 0 0 452.345 5.555 50 5 JKBARN Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2ccccc2)cc(Oc2cccnc2)c1 ZINC000006177622 554515295 /nfs/dbraw/zinc/51/52/95/554515295.db2.gz JWNQSGQVEIFRMV-UHFFFAOYSA-N 0 0 479.880 5.371 50 5 JKBARN Cc1ccc(S(=O)(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000006188808 554516222 /nfs/dbraw/zinc/51/62/22/554516222.db2.gz XASCLSMCROMFAZ-QFIPXVFZSA-N 0 0 455.923 5.097 50 5 JKBARN O=[N+]([O-])c1cnc(Sc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)c(Br)c1 ZINC000006191031 554516834 /nfs/dbraw/zinc/51/68/34/554516834.db2.gz OUYVUKMCCOSDOD-UHFFFAOYSA-N 0 0 488.754 5.805 50 5 JKBARN CN(C)c1ccc([C@H](c2cccc(N(C)C)c2)c2ccc(Br)c([N+](=O)[O-])c2)cc1 ZINC000006287578 554527037 /nfs/dbraw/zinc/52/70/37/554527037.db2.gz TWHWFRXCRXHLJZ-HSZRJFAPSA-N 0 0 454.368 5.670 50 5 JKBARN O=[N+]([O-])c1cccc(CSc2nc3ccccc3n2S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000006296843 554528450 /nfs/dbraw/zinc/52/84/50/554528450.db2.gz KFDYVNAXRYGIIW-UHFFFAOYSA-N 0 0 459.936 5.127 50 5 JKBARN O=[N+]([O-])c1cc(-c2nc3ccccc3c3nc4ccccc4n32)c(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000006446948 554541243 /nfs/dbraw/zinc/54/12/43/554541243.db2.gz NPXYRELKYNRNNO-UHFFFAOYSA-N 0 0 468.473 5.509 50 5 JKBARN CCOc1ccc(C(=O)N2c3ccc([N+](=O)[O-])cc3-c3c(ssc3=S)C2(C)C)cc1 ZINC000006600734 554555469 /nfs/dbraw/zinc/55/54/69/554555469.db2.gz KGRNZWDGMJSYEL-UHFFFAOYSA-N 0 0 458.586 6.408 50 5 JKBARN CCOc1ccc(NC(=O)c2c(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)sc3c2CCCC3)cc1 ZINC000006601206 554555907 /nfs/dbraw/zinc/55/59/07/554555907.db2.gz SANXKCNZGKIYMQ-UHFFFAOYSA-N 0 0 499.976 6.092 50 5 JKBARN CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)cc3n2)cc1 ZINC000006601793 554556133 /nfs/dbraw/zinc/55/61/33/554556133.db2.gz UVMVAGYQGAIVFI-UHFFFAOYSA-N 0 0 469.457 5.240 50 5 JKBARN O=C1c2cccc3cccc(c32)C(=O)N1CCN(Sc1ccccc1[N+](=O)[O-])c1cccc(F)c1 ZINC000008386895 554569843 /nfs/dbraw/zinc/56/98/43/554569843.db2.gz BZPNJXUTWRLJMJ-UHFFFAOYSA-N 0 0 487.512 5.697 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2[C@@H]3C(c4ccc(Br)cc4)=Nc4ccc([N+](=O)[O-])cc4N32)cc1 ZINC000008398041 554572862 /nfs/dbraw/zinc/57/28/62/554572862.db2.gz ILALARCXWHALIM-GAIPOIILSA-N 0 0 465.263 5.330 50 5 JKBARN CN1c2ccc([N+](=O)[O-])cc2N(C)[C@]1(C)c1ccc([C@@]2(C)N(C)c3ccc([N+](=O)[O-])cc3N2C)cc1 ZINC000008398570 554573590 /nfs/dbraw/zinc/57/35/90/554573590.db2.gz MXKRSFFNSOGPGH-WMPKNSHKSA-N 0 0 488.548 5.021 50 5 JKBARN COc1ccc(NC(=O)/C(=C/c2c3ccccc3cc3ccccc32)NC(=O)c2ccc(C)cc2)cc1 ZINC000008400337 554575473 /nfs/dbraw/zinc/57/54/73/554575473.db2.gz DNEBLIKNAFTEHM-COEJQBHMSA-N 0 0 486.571 6.720 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c1 ZINC000008426738 554582027 /nfs/dbraw/zinc/58/20/27/554582027.db2.gz YQJQQHDZCCVPDK-RBBKRZOGSA-N 0 0 484.737 6.253 50 5 JKBARN O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=N/C1=C\c1ccccc1OCc1ccccc1F ZINC000008431947 554585041 /nfs/dbraw/zinc/58/50/41/554585041.db2.gz IXRDMIJOXQROQS-JAIQZWGSSA-N 0 0 452.825 5.311 50 5 JKBARN CCOc1cc([C@H]2Nc3sc4c(c3C(=O)N2)CCCC4)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008442407 554592128 /nfs/dbraw/zinc/59/21/28/554592128.db2.gz HGDJUDSTHCUHSR-JOCHJYFZSA-N 0 0 493.541 5.007 50 5 JKBARN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008449352 554596194 /nfs/dbraw/zinc/59/61/94/554596194.db2.gz WKFVJEUYHNQGMM-VWQFJMCTSA-N 0 0 467.518 5.252 50 5 biogenic JKBARN COc1cc2c(cc1NC(=O)c1ccc(COc3ccc([N+](=O)[O-])cc3)o1)oc1ccccc12 ZINC000008455648 554599882 /nfs/dbraw/zinc/59/98/82/554599882.db2.gz SERMPQWYFQFAKW-UHFFFAOYSA-N 0 0 458.426 5.927 50 5 JKBARN O=C(Nc1cc(Sc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)c1cc(F)c(F)cc1Cl ZINC000008456264 554600482 /nfs/dbraw/zinc/60/04/82/554600482.db2.gz VKOCFDWXQTXVON-UHFFFAOYSA-N 0 0 455.269 6.583 50 5 JKBARN CCc1ccc2oc(-c3ccc(C)c(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)nc2c1 ZINC000008590652 554602517 /nfs/dbraw/zinc/60/25/17/554602517.db2.gz GLCUXVPWDQZJNC-UHFFFAOYSA-N 0 0 486.528 5.363 50 5 JKBARN O=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000008590647 554602521 /nfs/dbraw/zinc/60/25/21/554602521.db2.gz RFWGNSBEGZIHEX-UHFFFAOYSA-N 0 0 478.892 5.145 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ncc(Cc2cccc(Cl)c2)s1 ZINC000008741750 554644412 /nfs/dbraw/zinc/64/44/12/554644412.db2.gz VHNSIKXWUQBKAQ-PKNBQFBNSA-N 0 0 465.918 6.207 50 5 JKBARN O=C(Nc1cc(Oc2ccc(I)cc2)cc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000008742068 554644546 /nfs/dbraw/zinc/64/45/46/554644546.db2.gz RIWJUWLDUBXNCU-UHFFFAOYSA-N 0 0 478.217 5.383 50 5 JKBARN O=[N+]([O-])c1cccc(-c2nc3nc4ccccc4nc3n2-c2ccc(OC(F)(F)F)cc2)c1 ZINC000008743966 554646860 /nfs/dbraw/zinc/64/68/60/554646860.db2.gz SFPNNVPSPDPCQC-UHFFFAOYSA-N 0 0 451.364 5.443 50 5 JKBARN CC(C)Oc1ccc(CNc2ncnc(NCc3ccc(OC(C)C)cc3)c2[N+](=O)[O-])cc1 ZINC000008767737 554668435 /nfs/dbraw/zinc/66/84/35/554668435.db2.gz VWEPRHFUQIHHML-UHFFFAOYSA-N 0 0 451.527 5.183 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCc1csc(-c2cccc(Cl)c2)n1 ZINC000008782256 554679673 /nfs/dbraw/zinc/67/96/73/554679673.db2.gz AERFAWNFTOUCLY-UHFFFAOYSA-N 0 0 472.832 5.953 50 5 JKBARN COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc21 ZINC000008783627 554680504 /nfs/dbraw/zinc/68/05/04/554680504.db2.gz VOFUHMOURAXHRI-UHFFFAOYSA-N 0 0 477.517 5.022 50 5 biogenic,in-vitro JKBARN C[C@@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)Nc1nc2ccccc2s1 ZINC000008792262 554685557 /nfs/dbraw/zinc/68/55/57/554685557.db2.gz FHTOJZHCHPTVJF-OAHLLOKOSA-N 0 0 490.544 5.608 50 5 biogenic JKBARN O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000008792352 554685767 /nfs/dbraw/zinc/68/57/67/554685767.db2.gz QAVFXNWIBGHHEJ-UHFFFAOYSA-N 0 0 492.966 5.208 50 5 biogenic JKBARN O=C(c1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1 ZINC000008816347 554698281 /nfs/dbraw/zinc/69/82/81/554698281.db2.gz OYHIDBNNCWTJKN-UHFFFAOYSA-N 0 0 485.371 5.476 50 5 JKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc21 ZINC000008829887 554719885 /nfs/dbraw/zinc/71/98/85/554719885.db2.gz NGQYASAOERESJA-UHFFFAOYSA-N 0 0 498.557 5.463 50 5 aggregator JKBARN C[C@H](CCc1ccccc1)n1cnc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c1=O ZINC000008836071 554735631 /nfs/dbraw/zinc/73/56/31/554735631.db2.gz HKNRWIJKSFKKAB-LJQANCHMSA-N 0 0 493.998 6.190 50 5 JKBARN CC(C)(C)c1ccc(-c2nc3oc4ccccc4c(=O)c3c(=O)n2CCc2ccccc2)cc1 ZINC000008836286 554736219 /nfs/dbraw/zinc/73/62/19/554736219.db2.gz LKMGRXJHLXZGAZ-UHFFFAOYSA-N 0 0 450.538 5.710 50 5 JKBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cccc(Br)c2)c1=O ZINC000008836813 554737097 /nfs/dbraw/zinc/73/70/97/554737097.db2.gz FRBNEXXOYWTXDB-UHFFFAOYSA-N 0 0 476.378 5.626 50 5 JKBARN O=[N+]([O-])c1ccc(-n2cccc2[C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)cc1 ZINC000008846650 554745572 /nfs/dbraw/zinc/74/55/72/554745572.db2.gz PKDLEOFPQBWCFE-LJAQVGFWSA-N 0 0 473.532 6.818 50 5 JKBARN COc1ccc(-c2nc(-c3c4ccccc4cc4ccccc43)[nH]c2-c2ccc(OC)cc2)cc1 ZINC000008854104 554749825 /nfs/dbraw/zinc/74/98/25/554749825.db2.gz VTSHPBRHVUGYCH-UHFFFAOYSA-N 0 0 456.545 7.734 50 5 JKBARN O=C(Nc1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000008854926 554750529 /nfs/dbraw/zinc/75/05/29/554750529.db2.gz OOSKNHCDPKUHLL-UHFFFAOYSA-N 0 0 462.465 5.621 50 5 JKBARN CC[C@@H](Sc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000008855040 554750535 /nfs/dbraw/zinc/75/05/35/554750535.db2.gz FGJQZOHRXXMXLC-JOCHJYFZSA-N 0 0 498.568 5.445 50 5 JKBARN Cc1ccc(C(=O)Nc2ccc(-c3cc(-c4ccccc4)c4c(ccc5ccccc54)n3)cc2)cc1 ZINC000008856249 554752299 /nfs/dbraw/zinc/75/22/99/554752299.db2.gz FWFASGNYTAXMDL-UHFFFAOYSA-N 0 0 464.568 8.283 50 5 JKBARN O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000008856450 554752450 /nfs/dbraw/zinc/75/24/50/554752450.db2.gz YQXDTYFPXKRTOM-UHFFFAOYSA-N 0 0 451.507 6.112 50 5 JKBARN Cc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])sc2-c2ccccc2)cc1 ZINC000008856870 554753043 /nfs/dbraw/zinc/75/30/43/554753043.db2.gz MJVZYWOCZNYIFS-UHFFFAOYSA-N 0 0 460.471 5.854 50 5 JKBARN Cc1ccc(NC(=O)N2[C@@H](c3ccccc3)COC23CCN(c2ccc([N+](=O)[O-])cc2)CC3)cc1 ZINC000008857340 554753804 /nfs/dbraw/zinc/75/38/04/554753804.db2.gz NONPXZCGPLBFRH-RUZDIDTESA-N 0 0 472.545 5.505 50 5 JKBARN CCCCCCc1cc2c(cc1OCc1ccc(Cl)cc1Cl)oc(=O)c1ccccc12 ZINC000008871663 554767360 /nfs/dbraw/zinc/76/73/60/554767360.db2.gz UZMLRNSOQYGMBJ-UHFFFAOYSA-N 0 0 455.381 7.955 50 5 JKBARN C[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c2)N3)C1 ZINC000008874893 554770605 /nfs/dbraw/zinc/77/06/05/554770605.db2.gz GIERNEQTXVUWNK-XUSGNXJCSA-N 0 0 480.502 5.336 50 5 JKBARN COc1ccc2c3nc(C(=O)NCCC4=CCCCC4)cc4c5ccccc5n(c43)c(=O)c2c1OC ZINC000008878011 554773531 /nfs/dbraw/zinc/77/35/31/554773531.db2.gz RXOGTKROGXDWCU-UHFFFAOYSA-N 0 0 481.552 5.229 50 5 biogenic JKBARN O=C(NCCCSc1ccccc1)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000008879599 554775133 /nfs/dbraw/zinc/77/51/33/554775133.db2.gz MHHTXHQZGLLKKJ-UHFFFAOYSA-N 0 0 469.950 5.413 50 5 JKBARN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(Br)c([N+](=O)[O-])c2)N3)C1 ZINC000008919990 554816666 /nfs/dbraw/zinc/81/66/66/554816666.db2.gz ITULKGOXXIATSN-KZULUSFZSA-N 0 0 478.412 6.389 50 5 JKBARN O=c1n(Cc2ccccc2Cl)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2n1Cc1ccccc1Cl ZINC000008935115 554829888 /nfs/dbraw/zinc/82/98/88/554829888.db2.gz LMMCLERQOQHREU-UHFFFAOYSA-N 0 0 473.272 5.023 50 5 JKBARN CCOC(=O)c1c2cc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)ccc2oc1-c1ccccc1 ZINC000008974196 554845845 /nfs/dbraw/zinc/84/58/45/554845845.db2.gz AKTRGFBJGVUCFZ-UHFFFAOYSA-N 0 0 480.498 5.294 50 5 JKBARN O=C(c1cccc2c(Br)cccc12)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000008974969 554846260 /nfs/dbraw/zinc/84/62/60/554846260.db2.gz GGJAPRDFIWVDLW-UHFFFAOYSA-N 0 0 474.742 5.126 50 5 JKBARN COC(=O)c1c2nc3ccccc3nc2n2c1nc(O)c1c3c(sc12)C[C@@H](c1ccccc1)CC3 ZINC000009013854 554865269 /nfs/dbraw/zinc/86/52/69/554865269.db2.gz ZRMIUJNQZMBLKQ-HNNXBMFYSA-N 0 0 480.549 5.410 50 5 JKBARN CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 ZINC000009027392 554867179 /nfs/dbraw/zinc/86/71/79/554867179.db2.gz OCRXTDLZHGKNDO-UHFFFAOYSA-N 0 0 487.585 5.871 50 5 JKBARN CC(C)Oc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)c4ccccc4)c3)CC2)c1 ZINC000009046188 554870202 /nfs/dbraw/zinc/87/02/02/554870202.db2.gz VVKUWVQIYWBNKH-OAQYLSRUSA-N 0 0 488.588 5.518 50 5 JKBARN O=[N+]([O-])c1ccc(N2COc3ccc4cc(Br)ccc4c3C2)c(Br)c1 ZINC000009046633 554870693 /nfs/dbraw/zinc/87/06/93/554870693.db2.gz KOIFQEAQIBVZHA-UHFFFAOYSA-N 0 0 464.113 5.630 50 5 JKBARN Cc1ccc2oc3cc(NCCN(C)Cc4ccccc4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000009111296 554898503 /nfs/dbraw/zinc/89/85/03/554898503.db2.gz HPXIUESZTUQVKH-UHFFFAOYSA-N 0 0 489.575 5.793 50 5 JKBARN CCCCCC(=O)Oc1cn(-c2ccccc2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009124187 554915209 /nfs/dbraw/zinc/91/52/09/554915209.db2.gz JXCLIMADTNHQBC-UHFFFAOYSA-N 0 0 468.601 7.045 50 5 JKBARN CC(C)C(=O)Oc1cn(Cc2ccccc2Cl)c2nc(C(C)C)n3c4ccccc4nc3c12 ZINC000009124155 554915227 /nfs/dbraw/zinc/91/52/27/554915227.db2.gz UYHITLVCIVUKJB-UHFFFAOYSA-N 0 0 460.965 6.224 50 5 JKBARN CC(C)C(=O)Oc1cn(CCCc2ccccc2)c2nc(C(C)C)n3c4ccccc4nc3c12 ZINC000009124406 554915510 /nfs/dbraw/zinc/91/55/10/554915510.db2.gz XCPUVCQKHAHLRE-UHFFFAOYSA-N 0 0 454.574 6.155 50 5 JKBARN COc1ccc(C2=NN(C(=O)CSc3nc4ccc([N+](=O)[O-])cc4s3)[C@H](c3ccco3)C2)cc1 ZINC000009127635 554922956 /nfs/dbraw/zinc/92/29/56/554922956.db2.gz VZAAOVVZAXKYOB-IBGZPJMESA-N 0 0 494.554 5.276 50 5 JKBARN Cc1cccc2c(=O)c3c(O)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)cc3oc12 ZINC000009129151 554926865 /nfs/dbraw/zinc/92/68/65/554926865.db2.gz KNWBEXOXLTWHAQ-QFIPXVFZSA-N 0 0 475.497 5.132 50 5 JKBARN Cn1c2ccccc2c(=O)c2c3nc4ccccc4n3c(-c3cccc(Br)c3)nc21 ZINC000009129255 554927066 /nfs/dbraw/zinc/92/70/66/554927066.db2.gz YVSHKMWLIAWCBT-UHFFFAOYSA-N 0 0 455.315 5.317 50 5 JKBARN Cc1ccc(-n2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nnc2-c2ccccc2)cc1C ZINC000009141312 554935091 /nfs/dbraw/zinc/93/50/91/554935091.db2.gz ZEVZYRQZNMCLJJ-UHFFFAOYSA-N 0 0 459.531 5.190 50 5 JKBARN COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009159003 554948630 /nfs/dbraw/zinc/94/86/30/554948630.db2.gz JWYXYUPHCJWPMN-VWLOTQADSA-N 0 0 484.508 5.115 50 5 JKBARN COc1ccc2c(Cl)c(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)sc2c1Cl ZINC000009170494 554953440 /nfs/dbraw/zinc/95/34/40/554953440.db2.gz PLXJSUGXCGDVGB-UHFFFAOYSA-N 0 0 470.286 5.348 50 5 JKBARN O=c1c2ccccc2c(=O)c2c3[nH]c4ccc(Cl)cc4oc3cc(NCc3ccccc3)c12 ZINC000009186674 554959083 /nfs/dbraw/zinc/95/90/83/554959083.db2.gz FDGMMKYTKFVJKX-UHFFFAOYSA-N 0 0 452.897 6.206 50 5 JKBARN Cc1c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ncccc2o1 ZINC000009190282 554962225 /nfs/dbraw/zinc/96/22/25/554962225.db2.gz WLGBPOFFZOBZIE-UHFFFAOYSA-N 0 0 457.490 5.349 50 5 JKBARN CC(C)(CNc1nc2ccc([N+](=O)[O-])cc2s1)CNc1ccc([N+](=O)[O-])c2cccnc12 ZINC000009197378 554969324 /nfs/dbraw/zinc/96/93/24/554969324.db2.gz FANJCJHEFHVMEZ-UHFFFAOYSA-N 0 0 452.496 5.211 50 5 JKBARN COc1ccc(CCN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009209787 554979055 /nfs/dbraw/zinc/97/90/55/554979055.db2.gz WDYXFYLMGCZEIW-RUZDIDTESA-N 0 0 484.508 5.115 50 5 JKBARN COc1cc(C)c(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)cc1OC ZINC000009219295 554987928 /nfs/dbraw/zinc/98/79/28/554987928.db2.gz JFEXUXRDYORKNZ-UHFFFAOYSA-N 0 0 458.923 5.977 50 5 JKBARN O=C(Oc1cc2oc3ccccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12)c1ccc(Cl)cc1 ZINC000009232791 555005252 /nfs/dbraw/zinc/00/52/52/555005252.db2.gz BYEDKSGYIOPYFD-UHFFFAOYSA-N 0 0 467.864 5.814 50 5 JKBARN O=C1S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000009232833 555005276 /nfs/dbraw/zinc/00/52/76/555005276.db2.gz GRWOGGPTOQRUJH-LPYMAVHISA-N 0 0 480.929 6.064 50 5 JKBARN CCCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)C[C@H]1C ZINC000009234054 555007318 /nfs/dbraw/zinc/00/73/18/555007318.db2.gz NTGOSEYRJZPDST-DFHRPNOPSA-N 0 0 499.611 7.079 50 5 JKBARN COc1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc5ccccc5c4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000009233985 555007322 /nfs/dbraw/zinc/00/73/22/555007322.db2.gz CAKOBDXNGILHMS-ZVHZXABRSA-N 0 0 486.505 6.253 50 5 JKBARN COc1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4c(F)cccc4Cl)C3=O)o2)c([N+](=O)[O-])c1 ZINC000009235114 555008813 /nfs/dbraw/zinc/00/88/13/555008813.db2.gz CNGNLFPRHSXJHS-KEBDBYFISA-N 0 0 488.880 5.892 50 5 JKBARN O=[N+]([O-])c1ccc2sc(SCc3nc4ccc(Cl)cn4c3Br)nc2c1 ZINC000009235868 555009999 /nfs/dbraw/zinc/00/99/99/555009999.db2.gz JPGXECLBJCBMRP-UHFFFAOYSA-N 0 0 455.746 5.560 50 5 JKBARN CCC(=O)Oc1cn(-c2cc(Cl)cc(Cl)c2)c2nc(CC)n3c4ccccc4nc3c12 ZINC000009243110 555018000 /nfs/dbraw/zinc/01/80/00/555018000.db2.gz UXIQNDGINRRAAP-UHFFFAOYSA-N 0 0 453.329 6.011 50 5 JKBARN CCCCC(=O)Oc1cn(Cc2ccc(Cl)cc2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009243020 555018037 /nfs/dbraw/zinc/01/80/37/555018037.db2.gz DAIOVZQTEFDKFA-UHFFFAOYSA-N 0 0 489.019 6.977 50 5 JKBARN CCCC(=O)Oc1cn(-c2cc(Cl)cc(Cl)c2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009243287 555018200 /nfs/dbraw/zinc/01/82/00/555018200.db2.gz HNZUUYXPADCPJD-UHFFFAOYSA-N 0 0 481.383 6.791 50 5 JKBARN CCCCCC(=O)Oc1cn(C2CCCCCC2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009243386 555018271 /nfs/dbraw/zinc/01/82/71/555018271.db2.gz DEXUVZBDYACJPA-UHFFFAOYSA-N 0 0 488.676 7.951 50 5 JKBARN CCCCC(=O)Oc1cn(-c2ccc(F)cc2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009243316 555018280 /nfs/dbraw/zinc/01/82/80/555018280.db2.gz NJIVMHKIEZBFNG-UHFFFAOYSA-N 0 0 458.537 6.404 50 5 JKBARN CSc1ccc(C(=O)c2ccccc2C(=O)OCc2nnc(-c3cccs3)o2)cc1[N+](=O)[O-] ZINC000009254134 555029527 /nfs/dbraw/zinc/02/95/27/555029527.db2.gz RVEWCPUZBOZBAI-UHFFFAOYSA-N 0 0 481.511 5.016 50 5 JKBARN Cc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)o1 ZINC000009258954 555034253 /nfs/dbraw/zinc/03/42/53/555034253.db2.gz SGQSMAWDXIKCJD-RGVLZGJSSA-N 0 0 454.891 6.053 50 5 JKBARN Cc1ccc(NC(=O)Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)c(C)c1 ZINC000009265159 555040883 /nfs/dbraw/zinc/04/08/83/555040883.db2.gz LIBXTFYXFGGXBD-UHFFFAOYSA-N 0 0 473.558 5.266 50 5 JKBARN CCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)c4ccccc4)c3)CC2)cc1 ZINC000009271785 555044568 /nfs/dbraw/zinc/04/45/68/555044568.db2.gz IAXQFBRJWZHGQP-HXUWFJFHSA-N 0 0 458.562 5.293 50 5 JKBARN O=[N+]([O-])c1ccc(COc2ccc(-c3n[nH]cc3Oc3ccccc3Br)c(O)c2)cc1 ZINC000009280942 555049714 /nfs/dbraw/zinc/04/97/14/555049714.db2.gz JZCQFBOOJJAXPJ-UHFFFAOYSA-N 0 0 482.290 5.824 50 5 JKBARN CCc1cc2c(ncnc2S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)s1 ZINC000009284606 555058085 /nfs/dbraw/zinc/05/80/85/555058085.db2.gz YUOJFJHTJGKRNL-SECBINFHSA-N 0 0 456.471 5.300 50 5 JKBARN COc1ccccc1[C@@H]1C[C@@H](c2ccc(Cl)cc2)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ncnn21 ZINC000009289053 555063116 /nfs/dbraw/zinc/06/31/16/555063116.db2.gz RSPBVFAWBFJCEW-VXKWHMMOSA-N 0 0 489.919 5.230 50 5 JKBARN Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cccc1-c1nc2ccccc2s1 ZINC000009290883 555065415 /nfs/dbraw/zinc/06/54/15/555065415.db2.gz VIHCUEDWOVCYTP-UHFFFAOYSA-N 0 0 474.542 5.269 50 5 JKBARN CCCCCC(=O)Oc1cn([C@H](C)c2ccccc2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009292698 555067923 /nfs/dbraw/zinc/06/79/23/555067923.db2.gz DNOVUEFLTZKQSA-JOCHJYFZSA-N 0 0 496.655 7.665 50 5 JKBARN CCCC(=O)Oc1cn(Cc2ccccc2OC)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009293143 555068371 /nfs/dbraw/zinc/06/83/71/555068371.db2.gz AFTLYNHVIMKALW-UHFFFAOYSA-N 0 0 456.546 5.552 50 5 JKBARN Cc1ccc(-n2cc(OC(=O)CC(C)C)c3c4nc5ccccc5n4c(CC(C)C)nc32)cc1 ZINC000009293600 555069226 /nfs/dbraw/zinc/06/92/26/555069226.db2.gz LNSNWDCBGSEORR-UHFFFAOYSA-N 0 0 454.574 6.285 50 5 JKBARN COc1ccc(C2=NN(C(=O)c3ccccc3Br)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000009302095 555074969 /nfs/dbraw/zinc/07/49/69/555074969.db2.gz IGNNQTMNDHKVJK-JOCHJYFZSA-N 0 0 480.318 5.357 50 5 JKBARN COc1cc(Br)cc2c1O[C@H](c1ccc([N+](=O)[O-])cc1)N1N=C(c3ccccc3)C[C@H]21 ZINC000009311973 555088504 /nfs/dbraw/zinc/08/85/04/555088504.db2.gz GHEDQIIDYIJEBV-NFBKMPQASA-N 0 0 480.318 5.608 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1 ZINC000009317518 555092797 /nfs/dbraw/zinc/09/27/97/555092797.db2.gz VAWWGDMCUCKRBB-UHFFFAOYSA-N 0 0 468.336 5.292 50 5 JKBARN O=c1c2ccccc2nc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1CCC1=CCCCC1 ZINC000009317889 555093151 /nfs/dbraw/zinc/09/31/51/555093151.db2.gz SVPHGOJBRSQJAG-UHFFFAOYSA-N 0 0 489.557 5.538 50 5 JKBARN O=C(Nc1cc2ccccc2cc1NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000009354572 555118769 /nfs/dbraw/zinc/11/87/69/555118769.db2.gz PXANKZPYQMPYEX-UHFFFAOYSA-N 0 0 456.414 5.161 50 5 JKBARN O=C(Nc1nc(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cs1)c1cccc([N+](=O)[O-])c1 ZINC000009354729 555119250 /nfs/dbraw/zinc/11/92/50/555119250.db2.gz JYFLSFKGBLHTOC-UHFFFAOYSA-N 0 0 489.469 5.131 50 5 JKBARN O=[N+]([O-])c1ccc(N(c2ccccc2)C2=CN(Cc3ccccc3)C(c3ccccc3)=NC=N2)cc1 ZINC000009354798 555119451 /nfs/dbraw/zinc/11/94/51/555119451.db2.gz YJQILZXJCNPCKB-UHFFFAOYSA-N 0 0 473.536 6.523 50 5 JKBARN O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000009367884 555130434 /nfs/dbraw/zinc/13/04/34/555130434.db2.gz MDKJFJJKMKHIPV-UHFFFAOYSA-N 0 0 460.334 5.948 50 5 JKBARN CCO[P@@](=O)(c1c(F)c(F)c(F)c(F)c1F)[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009380241 555142161 /nfs/dbraw/zinc/14/21/61/555142161.db2.gz CKCYBZKZFCMJHZ-PPGPUPIYSA-N 0 0 486.333 6.041 50 5 JKBARN CCOC(=O)c1c(C)c(Cc2ccc3c(c2)OCO3)sc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000009390657 555151835 /nfs/dbraw/zinc/15/18/35/555151835.db2.gz SDRLRPLPVPSIIG-CSKARUKUSA-N 0 0 494.525 5.113 50 5 JKBARN Cc1ccc(C(=O)Nc2c3c(nn2-c2ccc(Oc4ccccc4)cc2)CSC3)cc1[N+](=O)[O-] ZINC000009404482 555162685 /nfs/dbraw/zinc/16/26/85/555162685.db2.gz OOQHRUNTUXMNKI-UHFFFAOYSA-N 0 0 472.526 5.880 50 5 JKBARN Cc1nc2c(ccc3nc(NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)sc32)s1 ZINC000009404939 555163595 /nfs/dbraw/zinc/16/35/95/555163595.db2.gz ILZLLQMORAVCSP-UHFFFAOYSA-N 0 0 453.549 5.365 50 5 JKBARN COc1ccc([C@@H]2CC(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc3S2)cc1OC ZINC000009414536 555181739 /nfs/dbraw/zinc/18/17/39/555181739.db2.gz HSBFANWECRKQDF-QHCPKHFHSA-N 0 0 450.516 5.382 50 5 JKBARN COc1cc([C@@H]2c3c(oc4ccc5ccccc5c4c3=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000009450617 555223262 /nfs/dbraw/zinc/22/32/62/555223262.db2.gz OSXSQLAEJIUFPC-XMMPIXPASA-N 0 0 498.491 5.018 50 5 JKBARN Cc1ccc(C)c(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)c1 ZINC000009462754 555231952 /nfs/dbraw/zinc/23/19/52/555231952.db2.gz NWYKLCMKKWDMEE-UHFFFAOYSA-N 0 0 474.174 5.467 50 5 JKBARN Cc1ccc(NC(=O)[C@@H](Sc2n[nH]c(-c3cccs3)n2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009463547 555234104 /nfs/dbraw/zinc/23/41/04/555234104.db2.gz KRZNILOQRINRFZ-SFHVURJKSA-N 0 0 451.533 5.222 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2F)n1C1CCCCC1 ZINC000009464033 555235184 /nfs/dbraw/zinc/23/51/84/555235184.db2.gz LIRFSWHTUCSZDT-HNNXBMFYSA-N 0 0 499.568 5.626 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 ZINC000009464031 555235235 /nfs/dbraw/zinc/23/52/35/555235235.db2.gz GVYIMSKATDGVID-UHFFFAOYSA-N 0 0 485.541 5.237 50 5 JKBARN O=C(Nc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1)c1ccccc1 ZINC000009464566 555236981 /nfs/dbraw/zinc/23/69/81/555236981.db2.gz WOLOAJDQCGXHEL-UHFFFAOYSA-N 0 0 478.917 5.876 50 5 JKBARN Cc1c(Cl)cccc1-n1c(=O)c2ccccc2nc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000009467025 555243759 /nfs/dbraw/zinc/24/37/59/555243759.db2.gz KMNSQPVRMSTVBU-UHFFFAOYSA-N 0 0 495.944 5.415 50 5 JKBARN CCCCN(C)C(=O)CSc1nc2ccc(Br)cc2c2nc3ccccc3n21 ZINC000009473219 555255865 /nfs/dbraw/zinc/25/58/65/555255865.db2.gz QWYWSSGJPRMUCW-UHFFFAOYSA-N 0 0 457.397 5.149 50 5 JKBARN CC[C@@H](C)NC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2C)c2nc3ccccc3n21 ZINC000009474166 555256521 /nfs/dbraw/zinc/25/65/21/555256521.db2.gz ZVZKDLHZXCDGIN-OAHLLOKOSA-N 0 0 493.683 5.933 50 5 JKBARN Cc1nc2c3c4c(sc3n3c(SCc5c(Cl)cccc5Cl)nnc3n2n1)CC[C@H](C)C4 ZINC000009500177 555284964 /nfs/dbraw/zinc/28/49/64/555284964.db2.gz HESFUBRPMMDDJP-JTQLQIEISA-N 0 0 489.457 6.019 50 5 JKBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1SCc1cc(Cl)cc2c1OCOC2 ZINC000009509787 555298115 /nfs/dbraw/zinc/29/81/15/555298115.db2.gz JDLIYXTWVZSIRI-UHFFFAOYSA-N 0 0 492.962 5.208 50 5 JKBARN O=C(Nc1ccc2c(c1)OCCO2)c1oc2ccccc2c1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009518520 555313634 /nfs/dbraw/zinc/31/36/34/555313634.db2.gz GVRBNFCQWXCRDU-UHFFFAOYSA-N 0 0 493.859 5.270 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](Sc1ncnc2ccccc21)c1ccccc1 ZINC000009539638 555331292 /nfs/dbraw/zinc/33/12/92/555331292.db2.gz OYTCGUSLYWWAEN-FQEVSTJZSA-N 0 0 495.358 5.773 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 ZINC000009539822 555331847 /nfs/dbraw/zinc/33/18/47/555331847.db2.gz MGUNPXCLEDFJGR-UHFFFAOYSA-N 0 0 485.541 5.237 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1c(C)cccc1C ZINC000009539944 555332137 /nfs/dbraw/zinc/33/21/37/555332137.db2.gz HAAUIJRXXDNHAH-UHFFFAOYSA-N 0 0 462.531 5.290 50 5 JKBARN COc1cccc([C@H]2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)c1 ZINC000013138507 555335536 /nfs/dbraw/zinc/33/55/36/555335536.db2.gz VHHIKDBIOJWYMH-QHCPKHFHSA-N 0 0 480.484 5.339 50 5 JKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@H](c1ccc(C)cc1)N1c3ccccc3NC(=O)C1=N2 ZINC000013139481 555336602 /nfs/dbraw/zinc/33/66/02/555336602.db2.gz CRJLQWDHIDWDDI-QHCPKHFHSA-N 0 0 464.485 5.639 50 5 JKBARN COc1cc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(C)cc1[N+](=O)[O-] ZINC000009544912 555337050 /nfs/dbraw/zinc/33/70/50/555337050.db2.gz JMGDVXZWLUMPTM-UHFFFAOYSA-N 0 0 487.541 5.162 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])n2nc(-c3cccc(Cl)c3)nc2N1 ZINC000009637937 555345843 /nfs/dbraw/zinc/34/58/43/555345843.db2.gz RAQGGQSBOXDZHE-QFIPXVFZSA-N 0 0 486.919 5.434 50 5 JKBARN COc1ccccc1N(C(=O)c1ccccc1OC(F)F)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000013149205 555351896 /nfs/dbraw/zinc/35/18/96/555351896.db2.gz GQGDFXWOSILEMW-UHFFFAOYSA-N 0 0 497.479 6.307 50 5 JKBARN O=C(CCN1c2ccccc2Sc2ccccc21)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009562079 555361525 /nfs/dbraw/zinc/36/15/25/555361525.db2.gz OGZLTOOZLOYUDR-UHFFFAOYSA-N 0 0 474.498 5.381 50 5 JKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C(c2ccccc2)C[C@H]1c1ccc(Br)cc1 ZINC000013302042 555373032 /nfs/dbraw/zinc/37/30/32/555373032.db2.gz NGMIYTJIITYBNT-NRFANRHFSA-N 0 0 484.737 6.002 50 5 JKBARN Cc1ccc([P@](=Nc2cc([N+](=O)[O-])ccc2Br)(Oc2ccccc2)C(C)(C)C)o1 ZINC000013302534 555373294 /nfs/dbraw/zinc/37/32/94/555373294.db2.gz WYHQMKGWNVXEJL-LJAQVGFWSA-N 0 0 477.295 7.209 50 5 JKBARN Cc1ccc([N+](=O)[O-])cc1N[P@]1(=O)C2=C(N3CCCCC3)CC(C)(C)CC2=NN1c1ccccc1 ZINC000013302862 555373299 /nfs/dbraw/zinc/37/32/99/555373299.db2.gz XCGQIAWPBCEOGD-PGUFJCEWSA-N 0 0 493.548 6.902 50 5 JKBARN CC1(C)CC2=NN(c3ccccc3)[P@](=O)(Nc3ccccc3[N+](=O)[O-])C2=C(N2CCCCC2)C1 ZINC000013302893 555373322 /nfs/dbraw/zinc/37/33/22/555373322.db2.gz WPHJFBREQMWOBC-UUWRZZSWSA-N 0 0 479.521 6.594 50 5 JKBARN CNc1ccc(C=C(C(=O)Nc2ccccc2Cl)C(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-] ZINC000009664822 555374632 /nfs/dbraw/zinc/37/46/32/555374632.db2.gz QELMAYJQQFAQAG-UHFFFAOYSA-N 0 0 485.327 5.604 50 5 JKBARN COc1ccccc1-n1cnnc1S[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000009669865 555385171 /nfs/dbraw/zinc/38/51/71/555385171.db2.gz DDDXDVRSCPTQNY-OAQYLSRUSA-N 0 0 495.948 5.310 50 5 JKBARN COc1ccccc1-c1nnc(S[C@@H](C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)o1 ZINC000009669945 555385393 /nfs/dbraw/zinc/38/53/93/555385393.db2.gz FGFCICIMZNMJLY-OAQYLSRUSA-N 0 0 476.514 5.434 50 5 JKBARN Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c3cc(C)ccc3n2)cc1 ZINC000009583551 555391455 /nfs/dbraw/zinc/39/14/55/555391455.db2.gz YGUWZAWDNRUSJP-UHFFFAOYSA-N 0 0 454.482 5.775 50 5 JKBARN COc1ccc2c(c1)c(/C=C/c1nc3ccccc3c(=O)n1-c1ccc([N+](=O)[O-])cc1)c(C)n2C ZINC000013382230 555393462 /nfs/dbraw/zinc/39/34/62/555393462.db2.gz RMDQHEFRILNCBC-FYWRMAATSA-N 0 0 466.497 5.273 50 5 JKBARN Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)c1 ZINC000013382067 555393584 /nfs/dbraw/zinc/39/35/84/555393584.db2.gz UPYNPWPWAGWNLV-UHFFFAOYSA-N 0 0 455.470 5.976 50 5 JKBARN O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000013426365 555399602 /nfs/dbraw/zinc/39/96/02/555399602.db2.gz BRTHNGOFYLECFA-UHFFFAOYSA-N 0 0 474.873 5.516 50 5 JKBARN Nc1ccccc1S[C@@H](C[N+](=O)[O-])c1ccc([C@@H](C[N+](=O)[O-])Sc2ccccc2N)cc1 ZINC000013468821 555402256 /nfs/dbraw/zinc/40/22/56/555402256.db2.gz MOFMVNPNHQYOEK-SZPZYZBQSA-N 0 0 470.576 5.071 50 5 JKBARN O=C(c1ccc2c3nc4ccccc4n3c(=S)[nH]c2c1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000013497274 555413154 /nfs/dbraw/zinc/41/31/54/555413154.db2.gz ZQEHFGJCYOTKAH-UHFFFAOYSA-N 0 0 473.989 5.314 50 5 JKBARN COc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(OC)c(Cl)c3)n2)cc1Cl ZINC000009600614 555424000 /nfs/dbraw/zinc/42/40/00/555424000.db2.gz GZBZFPIMCUUNPE-UHFFFAOYSA-N 0 0 450.282 5.504 50 5 JKBARN CCOc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@H]2C)c([N+](=O)[O-])c1 ZINC000009703453 555428303 /nfs/dbraw/zinc/42/83/03/555428303.db2.gz XWPKKFYVHATYBT-OXQOHEQNSA-N 0 0 496.593 5.129 50 5 JKBARN Cn1c(Sc2ccc(C(=O)c3ccccn3)cc2[N+](=O)[O-])nnc1-c1ccc(C(C)(C)C)cc1 ZINC000009614314 555450804 /nfs/dbraw/zinc/45/08/04/555450804.db2.gz VUGKRRKDUBDMPH-UHFFFAOYSA-N 0 0 473.558 5.465 50 5 JKBARN O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 ZINC000009720488 555452316 /nfs/dbraw/zinc/45/23/16/555452316.db2.gz QDYWTXNADZWSPA-UHFFFAOYSA-N 0 0 499.398 5.519 50 5 JKBARN C[C@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000009616396 555453632 /nfs/dbraw/zinc/45/36/32/555453632.db2.gz PXYIISCYIPDNRK-INIZCTEOSA-N 0 0 493.520 5.013 50 5 JKBARN C[C@H](Sc1nc(C(F)(F)F)nc2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009730017 555464878 /nfs/dbraw/zinc/46/48/78/555464878.db2.gz UTJCESONQOYHAB-VIFPVBQESA-N 0 0 490.385 5.695 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000013512085 555483547 /nfs/dbraw/zinc/48/35/47/555483547.db2.gz SUJWCXCFKXLHTM-UHFFFAOYSA-N 0 0 475.460 7.069 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000013522799 555486492 /nfs/dbraw/zinc/48/64/92/555486492.db2.gz ACCLIYOFOZWQMZ-UHFFFAOYSA-N 0 0 477.586 5.820 50 5 JKBARN C[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)c3ccc(Cl)c(Cl)c3)cc2[N+](=O)[O-])C1 ZINC000013525339 555487119 /nfs/dbraw/zinc/48/71/19/555487119.db2.gz AHKFDJHLDZNGGD-KBPBESRZSA-N 0 0 465.333 5.424 50 5 JKBARN CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000013556840 555494107 /nfs/dbraw/zinc/49/41/07/555494107.db2.gz ZXLNQJPBSPIMDL-OSPHWJPCSA-N 0 0 473.525 5.501 50 5 JKBARN CCCOc1ccc([C@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)cc1 ZINC000013557318 555494287 /nfs/dbraw/zinc/49/42/87/555494287.db2.gz GMKANNCTRKDARJ-DEOSSOPVSA-N 0 0 466.493 5.781 50 5 JKBARN C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009790219 555509081 /nfs/dbraw/zinc/50/90/81/555509081.db2.gz ODMNGIUIXNDVQN-LBPRGKRZSA-N 0 0 454.537 5.077 50 5 JKBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(-c2ccccc2)cc1 ZINC000013575003 555513749 /nfs/dbraw/zinc/51/37/49/555513749.db2.gz FFEWSGZULMOVFC-UHFFFAOYSA-N 0 0 487.537 5.096 50 5 JKBARN CC(C)(C)OC(=O)N[C@H](C(=O)Oc1cc(O)c2c(c1)oc1cc(Cl)ccc1c2=O)c1ccccc1 ZINC000013576341 555515256 /nfs/dbraw/zinc/51/52/56/555515256.db2.gz VIAFATOHAUTXDX-QFIPXVFZSA-N 0 0 495.915 5.477 50 5 JKBARN O=[N+]([O-])c1ccccc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN21 ZINC000019880875 555526308 /nfs/dbraw/zinc/52/63/08/555526308.db2.gz GOACCKYVWDKBFM-IFMALSPDSA-N 0 0 450.292 5.600 50 5 JKBARN Cc1c(O[C@@H](C)C(=S)N2CCN(c3ccccc3)CC2)ccc2c3ccccc3c(=S)oc12 ZINC000013593214 555528526 /nfs/dbraw/zinc/52/85/26/555528526.db2.gz UCGQHEWKHRUFFS-IBGZPJMESA-N 0 0 474.651 6.541 50 5 JKBARN COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc21 ZINC000009829760 555528552 /nfs/dbraw/zinc/52/85/52/555528552.db2.gz KCBYJNUCWJMSDT-PKNBQFBNSA-N 0 0 460.515 5.163 50 5 JKBARN CC1CCN(c2ccc(C(=O)Nc3ccc(NC(=O)Cc4ccccc4)cc3)cc2[N+](=O)[O-])CC1 ZINC000013608736 555532200 /nfs/dbraw/zinc/53/22/00/555532200.db2.gz KGINIXDZVAVVIQ-UHFFFAOYSA-N 0 0 472.545 5.265 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)s4)=NN32)c1 ZINC000019928172 555543352 /nfs/dbraw/zinc/54/33/52/555543352.db2.gz BXVYGIKGMSXGNQ-OXJNMPFZSA-N 0 0 456.321 5.661 50 5 JKBARN Cc1c(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cccc1[N+](=O)[O-] ZINC000009846209 555546099 /nfs/dbraw/zinc/54/60/99/555546099.db2.gz ZGWVXGQRSNYIHH-UHFFFAOYSA-N 0 0 482.974 5.960 50 5 JKBARN O=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccccc1[N+](=O)[O-] ZINC000009846212 555546140 /nfs/dbraw/zinc/54/61/40/555546140.db2.gz AEQGFMKJELZHNW-UHFFFAOYSA-N 0 0 468.947 5.652 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)n1nc(NCc2cccc(Cl)c2)nc1NCc1cccc(Cl)c1 ZINC000009847095 555547401 /nfs/dbraw/zinc/54/74/01/555547401.db2.gz UAKJTELYWATRJG-UHFFFAOYSA-N 0 0 497.342 5.406 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccc(F)cc4F)o3)nc12 ZINC000013643658 555548710 /nfs/dbraw/zinc/54/87/10/555548710.db2.gz JUEAAGSKOIZIKT-UHFFFAOYSA-N 0 0 463.469 5.621 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(COc3ccc4cc(Br)ccc4c3)nc12 ZINC000013643544 555548757 /nfs/dbraw/zinc/54/87/57/555548757.db2.gz KOIISWFDSBAIQO-UHFFFAOYSA-N 0 0 490.386 5.999 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cccc(COc4ccc(Cl)cc4)c3)nc12 ZINC000013643550 555548773 /nfs/dbraw/zinc/54/87/73/555548773.db2.gz AOKNHTXGGVLVHV-UHFFFAOYSA-N 0 0 471.973 6.403 50 5 JKBARN FC(F)c1cc(-c2ccccc2)c2c(n1)sc1c2ncn2nc(-c3ccnn3C(F)F)nc12 ZINC000013643817 555549032 /nfs/dbraw/zinc/54/90/32/555549032.db2.gz XQFJBPBINAQRNE-UHFFFAOYSA-N 0 0 469.427 5.750 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4cccc(Cl)c4)o3)nc12 ZINC000013643772 555549049 /nfs/dbraw/zinc/54/90/49/555549049.db2.gz JLLYXXXABYTHKC-UHFFFAOYSA-N 0 0 461.934 5.996 50 5 JKBARN COc1ccccc1OCc1ccc(-c2nc3c4sc5nc(C)cc(C)c5c4ncn3n2)o1 ZINC000013643754 555549071 /nfs/dbraw/zinc/54/90/71/555549071.db2.gz LUSHCTXUKRJSQD-UHFFFAOYSA-N 0 0 457.515 5.352 50 5 JKBARN Cc1ccc(OCc2cccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)c2)c(C)c1 ZINC000013643740 555549079 /nfs/dbraw/zinc/54/90/79/555549079.db2.gz VDIVUTDHQXRSEJ-UHFFFAOYSA-N 0 0 465.582 6.367 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cccc(COc4ccc(Cl)cc4C)c3)nc12 ZINC000013643679 555549106 /nfs/dbraw/zinc/54/91/06/555549106.db2.gz BAIYMHSEEAJGHT-UHFFFAOYSA-N 0 0 486.000 6.712 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccccc4Cl)o3)nc12 ZINC000013643737 555549121 /nfs/dbraw/zinc/54/91/21/555549121.db2.gz UDKVHEHKOVVLLV-UHFFFAOYSA-N 0 0 461.934 5.996 50 5 JKBARN COc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)cc1 ZINC000013644022 555549301 /nfs/dbraw/zinc/54/93/01/555549301.db2.gz YWAAJFCOPFOORL-UHFFFAOYSA-N 0 0 493.495 5.981 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)NCc1ccc(-c2nc3ccccc3s2)cc1 ZINC000009972120 555571345 /nfs/dbraw/zinc/57/13/45/555571345.db2.gz ZXWZXYFVWHDSMT-JQIJEIRASA-N 0 0 481.533 6.461 50 5 JKBARN Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000009984129 555583297 /nfs/dbraw/zinc/58/32/97/555583297.db2.gz PXDDIGLQGXLGMJ-UHFFFAOYSA-N 0 0 459.959 5.072 50 5 JKBARN COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000010035097 555602461 /nfs/dbraw/zinc/60/24/61/555602461.db2.gz OXHYNEIEOMBLCK-NTCAYCPXSA-N 0 0 481.464 6.324 50 5 JKBARN Cc1ccc2oc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)nc2c1 ZINC000010035098 555602468 /nfs/dbraw/zinc/60/24/68/555602468.db2.gz XIZPWOMLJRKQLL-SDNWHVSQSA-N 0 0 479.492 6.932 50 5 JKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1c2ncnn2[C@H](c2ccccc2)C[C@@H]1c1ccccc1 ZINC000010059779 555610640 /nfs/dbraw/zinc/61/06/40/555610640.db2.gz ICNKPEAPFTZAJC-RTWAWAEBSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)N1c2ncnn2[C@H](c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 ZINC000010059815 555610812 /nfs/dbraw/zinc/61/08/12/555610812.db2.gz JOMQRDYDSJCWSE-YADHBBJMSA-N 0 0 459.893 5.221 50 5 JKBARN COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)N(C(=O)c3ccccc3[N+](=O)[O-])c3ncnn32)cc1 ZINC000010060353 555612598 /nfs/dbraw/zinc/61/25/98/555612598.db2.gz MTWYGKOOGMYVIO-GOTSBHOMSA-N 0 0 489.919 5.230 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])N1c2ncnn2[C@@H](c2ccc(Cl)cc2)C[C@@H]1c1ccccc1 ZINC000010060332 555612661 /nfs/dbraw/zinc/61/26/61/555612661.db2.gz VWNVFFXNPYVZBU-FGZHOGPDSA-N 0 0 459.893 5.221 50 5 JKBARN COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ncnn32)cc1 ZINC000010060358 555612927 /nfs/dbraw/zinc/61/29/27/555612927.db2.gz AYVHQCQJMSUCMJ-XZOQPEGZSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccc([C@H]2C[C@@H](c3ccccc3Cl)n3ncnc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000010060378 555612932 /nfs/dbraw/zinc/61/29/32/555612932.db2.gz SIRVFMMLQMZYMZ-PKTZIBPZSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccc([C@H]2C[C@H](c3ccccc3Cl)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010060372 555612954 /nfs/dbraw/zinc/61/29/54/555612954.db2.gz OOEIMQMERFZRNK-DHIUTWEWSA-N 0 0 489.919 5.230 50 5 JKBARN CCCCCn1c(=O)c2ccc(C(=O)N(CC)CC)cc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000020102143 555634542 /nfs/dbraw/zinc/63/45/42/555634542.db2.gz XQFGGYSGNFTUBA-UHFFFAOYSA-N 0 0 482.606 5.269 50 5 JKBARN CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N(C)Cc2ccccc2)cc1 ZINC000020108234 555642877 /nfs/dbraw/zinc/64/28/77/555642877.db2.gz DCAPVENAHRPAIE-RUZDIDTESA-N 0 0 461.518 5.259 50 5 JKBARN CCOc1cccc2sc(N(Cc3ccccn3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc21 ZINC000010187571 555643574 /nfs/dbraw/zinc/64/35/74/555643574.db2.gz KOTMYYFSKOJQCR-SDNWHVSQSA-N 0 0 460.515 5.245 50 5 JKBARN CCCCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000013896437 555643754 /nfs/dbraw/zinc/64/37/54/555643754.db2.gz VRKCRZDKCLAYNW-UHFFFAOYSA-N 0 0 482.385 5.388 50 5 JKBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(Cc1ccccn1)c1nc2c(cc(F)cc2F)s1 ZINC000010187653 555643862 /nfs/dbraw/zinc/64/38/62/555643862.db2.gz XITCMQBUEMFHGG-RMKNXTFCSA-N 0 0 452.442 5.124 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])s1)N(Cc1ccccn1)c1nc2ccc(Br)cc2s1 ZINC000010187646 555643895 /nfs/dbraw/zinc/64/38/95/555643895.db2.gz SCBFBBHGGRTBRG-UHFFFAOYSA-N 0 0 475.349 5.271 50 5 JKBARN Cc1ccc(SCC(=O)N(Cc2cccnc2)c2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000010187731 555644234 /nfs/dbraw/zinc/64/42/34/555644234.db2.gz WUMMMLGKGXMZDV-UHFFFAOYSA-N 0 0 450.545 5.233 50 5 JKBARN CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000010212902 555646681 /nfs/dbraw/zinc/64/66/81/555646681.db2.gz AVUUYSXBEQWUNX-XMMPIXPASA-N 0 0 498.535 5.469 50 5 biogenic JKBARN O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 ZINC000013937380 555649649 /nfs/dbraw/zinc/64/96/49/555649649.db2.gz BABVNMZOOWVLHU-UHFFFAOYSA-N 0 0 497.385 5.511 50 5 JKBARN O=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000013946041 555657795 /nfs/dbraw/zinc/65/77/95/555657795.db2.gz OQZMYWLBUUYKBS-UHFFFAOYSA-N 0 0 455.495 6.062 50 5 JKBARN CCc1ccc2oc(-c3cc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3Cl)nc2c1 ZINC000013946047 555657834 /nfs/dbraw/zinc/65/78/34/555657834.db2.gz GHFJBQKYRFPNLQ-UHFFFAOYSA-N 0 0 487.899 7.131 50 5 JKBARN COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000013946289 555658083 /nfs/dbraw/zinc/65/80/83/555658083.db2.gz IVMGWRDIZNXJLL-UHFFFAOYSA-N 0 0 458.474 5.264 50 5 JKBARN Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000013946343 555658414 /nfs/dbraw/zinc/65/84/14/555658414.db2.gz FLBUOFVMEUGVQW-UHFFFAOYSA-N 0 0 474.860 6.272 50 5 JKBARN COc1cc(C(=O)NCc2ccccc2Cn2cccn2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000010234799 555658769 /nfs/dbraw/zinc/65/87/69/555658769.db2.gz OJQCYVFMWLGBTK-UHFFFAOYSA-N 0 0 492.919 5.224 50 5 JKBARN O=[N+]([O-])c1cccc(Cn2nc(-c3ccc(OC(F)F)cc3)cc2-c2ccc(OC(F)F)cc2)c1 ZINC000013960658 555664277 /nfs/dbraw/zinc/66/42/77/555664277.db2.gz UDDDKPFQMBTBRF-UHFFFAOYSA-N 0 0 487.409 6.376 50 5 JKBARN Cc1ccc(-c2nn(Cc3cccc([N+](=O)[O-])c3)c(-c3ccc(C)c(C)c3)c2Br)cc1C ZINC000013960762 555664582 /nfs/dbraw/zinc/66/45/82/555664582.db2.gz GGFGKYKHHGFHOB-UHFFFAOYSA-N 0 0 490.401 7.170 50 5 JKBARN C[C@@]12C[C@@H](c3ccccc3O1)N(C(=O)c1ccc([N+](=O)[O-])cc1)C(=S)N2c1ccc(F)cc1 ZINC000020156228 555675936 /nfs/dbraw/zinc/67/59/36/555675936.db2.gz CQFHYPCQSQLNHE-RDPSFJRHSA-N 0 0 463.490 5.221 50 5 JKBARN CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1oc2ccc(OC)cc2c1C ZINC000014068370 555677162 /nfs/dbraw/zinc/67/71/62/555677162.db2.gz CGNLFXYHEDOZAE-UHFFFAOYSA-N 0 0 480.498 5.816 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN([C@H](c3nnc(-c4ccccc4Cl)o3)c3ccc(F)cc3)CC2)cc1 ZINC000020178315 555683690 /nfs/dbraw/zinc/68/36/90/555683690.db2.gz FPNDZSNRNCFLCG-QHCPKHFHSA-N 0 0 493.926 5.349 50 5 JKBARN CCCC1=Nc2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2Sc2ccccc21 ZINC000020178864 555684458 /nfs/dbraw/zinc/68/44/58/555684458.db2.gz FFYDRPFWNXVNHQ-UHFFFAOYSA-N 0 0 486.597 5.943 50 5 JKBARN COc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1 ZINC000014152779 555708475 /nfs/dbraw/zinc/70/84/75/555708475.db2.gz UWYNYWKILQBBTI-UHFFFAOYSA-N 0 0 498.870 5.463 50 5 JKBARN CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1[C@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000020214450 555709691 /nfs/dbraw/zinc/70/96/91/555709691.db2.gz WOBWMHGXUXFYJR-CVEARBPZSA-N 0 0 492.388 5.515 50 5 JKBARN Cc1cc(C(=O)COC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(C)n1Cc1ccccc1 ZINC000010722891 555736301 /nfs/dbraw/zinc/73/63/01/555736301.db2.gz SIMKCZZUERJZSU-UHFFFAOYSA-N 0 0 478.548 5.047 50 5 JKBARN O=C(COC(=O)Cn1c2ccccc2c(=O)c2ccccc21)Nc1cc(C(F)(F)F)ccc1Cl ZINC000011275659 555770445 /nfs/dbraw/zinc/77/04/45/555770445.db2.gz AXWUCIUIVLCKBL-UHFFFAOYSA-N 0 0 488.849 5.009 50 5 JKBARN CCOc1cccc([C@@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)c1 ZINC000011614367 555791054 /nfs/dbraw/zinc/79/10/54/555791054.db2.gz TTWRIJKHQORZKL-HSZRJFAPSA-N 0 0 452.466 5.391 50 5 JKBARN O=C(c1ccc(-c2ccccc2)cc1)N(C(=O)c1ccc(-c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000020530380 555797091 /nfs/dbraw/zinc/79/70/91/555797091.db2.gz WEHSGEDUJGHFRJ-UHFFFAOYSA-N 0 0 498.538 7.416 50 5 JKBARN CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)c2c(c1)oc(=O)c1ccccc12 ZINC000011667140 555797842 /nfs/dbraw/zinc/79/78/42/555797842.db2.gz AOXKFTPJFDNTGD-QFIPXVFZSA-N 0 0 491.565 5.208 50 5 JKBARN COc1ccc(-n2c3nc(C)n4c5ccccc5nc4c3c(OC(C)=O)c2-c2ccccc2)cc1 ZINC000014359089 555798170 /nfs/dbraw/zinc/79/81/70/555798170.db2.gz NUFTZVAKEZRRFK-UHFFFAOYSA-N 0 0 462.509 5.736 50 5 JKBARN COc1cc(NC(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)c(C)cc1[N+](=O)[O-] ZINC000014361543 555799896 /nfs/dbraw/zinc/79/98/96/555799896.db2.gz OSRDZTIGLLGCCG-UHFFFAOYSA-N 0 0 493.541 5.087 50 5 JKBARN COc1ccc(Nc2cc(C)c3cc(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)ccc3n2)cc1 ZINC000020532798 555803610 /nfs/dbraw/zinc/80/36/10/555803610.db2.gz JNRWAMJITBCPKL-UHFFFAOYSA-N 0 0 458.474 5.465 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1Cl)CC2 ZINC000011726265 555806228 /nfs/dbraw/zinc/80/62/28/555806228.db2.gz GSASFJNEUPXTAA-QFIPXVFZSA-N 0 0 482.920 5.084 50 5 JKBARN COc1ccc2cc(-c3cc(=O)oc4cc(OCc5ccc([N+](=O)[O-])cc5)ccc43)c(=O)oc2c1 ZINC000011865631 555840455 /nfs/dbraw/zinc/84/04/55/555840455.db2.gz VBIAHJGZEKAZQM-UHFFFAOYSA-N 0 0 471.421 5.062 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN([C@H](c3nnc(-c4ccccc4Cl)o3)c3ccccc3)CC2)cc1 ZINC000020602877 555843749 /nfs/dbraw/zinc/84/37/49/555843749.db2.gz AVIIJWDQOKVGGH-QHCPKHFHSA-N 0 0 475.936 5.210 50 5 JKBARN COc1ccc2c3ccc(OC(=O)C4CCC(CNC(=O)OC(C)(C)C)CC4)cc3oc(=O)c2c1 ZINC000011867382 555844236 /nfs/dbraw/zinc/84/42/36/555844236.db2.gz CGVGFUBMQWQPNR-UHFFFAOYSA-N 0 0 481.545 5.191 50 5 biogenic JKBARN Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)C2(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12 ZINC000015016672 555857738 /nfs/dbraw/zinc/85/77/38/555857738.db2.gz FMDUEGRVHKILFW-UHFFFAOYSA-N 0 0 464.525 5.197 50 5 JKBARN C[C@H]1Oc2ccc([N+](=O)[O-])cc2[C@@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 ZINC000015134563 555879770 /nfs/dbraw/zinc/87/97/70/555879770.db2.gz CHMLMVVLVGKIDN-WINIVTDRSA-N 0 0 450.494 6.161 50 5 JKBARN C[C@H]1Oc2ccc([N+](=O)[O-])cc2[C@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 ZINC000015134566 555879775 /nfs/dbraw/zinc/87/97/75/555879775.db2.gz CHMLMVVLVGKIDN-XHCCPWGMSA-N 0 0 450.494 6.161 50 5 JKBARN Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 ZINC000015240207 555890398 /nfs/dbraw/zinc/89/03/98/555890398.db2.gz XLSHXDGAXBLWEJ-UHFFFAOYSA-N 0 0 464.450 5.786 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2nc(-c3cccc4ccccc43)cs2)CC1 ZINC000015276995 555892602 /nfs/dbraw/zinc/89/26/02/555892602.db2.gz AHGSPSYGAPFKOQ-UHFFFAOYSA-N 0 0 484.503 6.217 50 5 JKBARN COc1cc(Br)cc2c1O[C@H](c1ccc([N+](=O)[O-])cc1)N1N=C(c3ccco3)C[C@@H]21 ZINC000012129994 555911274 /nfs/dbraw/zinc/91/12/74/555911274.db2.gz GQXFCZYDPCPUCS-LAUBAEHRSA-N 0 0 470.279 5.201 50 5 JKBARN Cc1ccc([P@@](=Nc2cc([N+](=O)[O-])ccc2Br)(Oc2ccc(F)cc2)C(C)(C)C)o1 ZINC000015634662 555920691 /nfs/dbraw/zinc/92/06/91/555920691.db2.gz SEIWCPMOAATVIB-SSEXGKCCSA-N 0 0 495.285 7.349 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1cc(-c2cccs2)nc2ccccc21 ZINC000012311278 555949664 /nfs/dbraw/zinc/94/96/64/555949664.db2.gz AIZMQIFJNRCSRS-UHFFFAOYSA-N 0 0 454.305 5.886 50 5 JKBARN Cc1ccc(NC(=O)[C@H](OC(=O)C2(c3ccc(F)cc3)CCCC2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012311756 555950198 /nfs/dbraw/zinc/95/01/98/555950198.db2.gz NODJWCWFRCHRSC-XMMPIXPASA-N 0 0 476.504 5.777 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1cc(-c2ccc(F)cc2)nc2ccccc21 ZINC000012312030 555950825 /nfs/dbraw/zinc/95/08/25/555950825.db2.gz QIQXEENWVDQGDH-UHFFFAOYSA-N 0 0 466.266 5.964 50 5 JKBARN Nc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012342097 555954644 /nfs/dbraw/zinc/95/46/44/555954644.db2.gz XTGBKTISOMDCMS-UHFFFAOYSA-N 0 0 469.284 5.220 50 5 JKBARN Nc1c(C(=O)Nc2ccc(Cl)cc2Cl)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012342141 555954658 /nfs/dbraw/zinc/95/46/58/555954658.db2.gz LJBPTZLHKUJDEF-UHFFFAOYSA-N 0 0 469.284 5.220 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(-c2nc3ccccc3o2)cc1 ZINC000015723528 555958407 /nfs/dbraw/zinc/95/84/07/555958407.db2.gz RVAYDOBTYXPXGZ-JQIJEIRASA-N 0 0 451.438 6.315 50 5 JKBARN O=C(C1=NNC[C@@H]1c1c2ccccc2cc2ccccc21)c1ccc2ccc3ccccc3c2c1 ZINC000012368305 555960752 /nfs/dbraw/zinc/96/07/52/555960752.db2.gz GCRFFWCAVXWBRL-GDLZYMKVSA-N 0 0 450.541 7.225 50 5 JKBARN O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc(Sc2ccccc2)nc1Sc1ccccc1 ZINC000012369288 555961343 /nfs/dbraw/zinc/96/13/43/555961343.db2.gz VSICUKILQIKXEF-UHFFFAOYSA-N 0 0 474.567 6.936 50 5 JKBARN O=[N+]([O-])c1cccc(-n2cccc2[C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)c1 ZINC000012376062 555963170 /nfs/dbraw/zinc/96/31/70/555963170.db2.gz FDFXAPVVZKWBLR-LJAQVGFWSA-N 0 0 473.532 6.818 50 5 JKBARN O=[N+]([O-])c1cccc(Cl)c1CSc1nnc(COc2ccc3c(c2)OCO3)n1-c1ccccc1 ZINC000012377105 555965388 /nfs/dbraw/zinc/96/53/88/555965388.db2.gz VCXMPUXEZRDSRF-UHFFFAOYSA-N 0 0 496.932 5.429 50 5 JKBARN O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1cc([N+](=O)[O-])ccc1Cl ZINC000012377478 555966037 /nfs/dbraw/zinc/96/60/37/555966037.db2.gz ZBDWQDYNNVZBIG-UHFFFAOYSA-N 0 0 469.975 6.718 50 5 JKBARN CC(=O)Nc1ccc(NC(=O)c2ccccc2Nc2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000012379668 555967917 /nfs/dbraw/zinc/96/79/17/555967917.db2.gz HPXACSNXPRTVND-UHFFFAOYSA-N 0 0 485.456 5.611 50 5 JKBARN CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccc3sc4ccc(Cl)cc4c(=O)c3c2)cc1 ZINC000012401524 555975592 /nfs/dbraw/zinc/97/55/92/555975592.db2.gz ITDRAHGUNMJBNK-MRXNPFEDSA-N 0 0 450.003 7.009 50 5 JKBARN Cc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1 ZINC000012441840 555980214 /nfs/dbraw/zinc/98/02/14/555980214.db2.gz WWDMWOFSQQYRRM-UHFFFAOYSA-N 0 0 453.911 5.047 50 5 JKBARN CCOc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)cc1 ZINC000012442169 555980238 /nfs/dbraw/zinc/98/02/38/555980238.db2.gz TWHFUISLKCBDKP-UHFFFAOYSA-N 0 0 463.519 5.172 50 5 JKBARN COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccc([N+](=O)[O-])cc5OC)o4)cc3n2)cc1 ZINC000015768846 555987455 /nfs/dbraw/zinc/98/74/55/555987455.db2.gz GDXWOIJRMOKKOT-UHFFFAOYSA-N 0 0 499.483 5.167 50 5 JKBARN CCOc1ccc(N=P(c2ccc(C)o2)(N2CCCCCC2)N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000012491785 555988919 /nfs/dbraw/zinc/98/89/19/555988919.db2.gz VFBUGOWWWTXMMO-UHFFFAOYSA-N 0 0 488.569 6.635 50 5 JKBARN CCN(CC)c1cccc(O[P@@](=Nc2ccccc2[N+](=O)[O-])(c2ccc(C)o2)C(C)(C)C)c1 ZINC000012491899 555988982 /nfs/dbraw/zinc/98/89/82/555988982.db2.gz BBAQMEQDCBNJBZ-XIFFEERXSA-N 0 0 469.522 7.293 50 5 JKBARN O=C(Oc1ccc([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)cc1)c1cccc([N+](=O)[O-])c1 ZINC000012523856 555993415 /nfs/dbraw/zinc/99/34/15/555993415.db2.gz PXANAOCCOZXCST-RUZDIDTESA-N 0 0 462.465 5.803 50 5 JKBARN C[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000012524976 555994023 /nfs/dbraw/zinc/99/40/23/555994023.db2.gz GPSXUODMJRQHKW-FQEVSTJZSA-N 0 0 495.535 6.058 50 5 JKBARN Cc1cc(C)cc(N(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c2nc3ccccc3s2)c1 ZINC000012531384 556001274 /nfs/dbraw/zinc/00/12/74/556001274.db2.gz QHHLWBBFFUAUHR-UHFFFAOYSA-N 0 0 472.570 6.400 50 5 JKBARN CC(=O)N1N=C(c2cc(-c3ccccc3)nc3ccccc32)O[C@H]1/C=C/c1ccccc1[N+](=O)[O-] ZINC000015785646 556004438 /nfs/dbraw/zinc/00/44/38/556004438.db2.gz RDVVKISCXPLMCI-OXVFXORMSA-N 0 0 464.481 5.390 50 5 JKBARN CC(=O)N1N=C(c2cc(-c3ccccc3)nc3ccccc32)O[C@@H]1/C=C/c1ccccc1[N+](=O)[O-] ZINC000015785645 556004510 /nfs/dbraw/zinc/00/45/10/556004510.db2.gz RDVVKISCXPLMCI-ZSNJSTEGSA-N 0 0 464.481 5.390 50 5 JKBARN COc1cc(NC(=O)COc2ncnc3scc(-c4ccc(Cl)cc4)c32)c(C)cc1[N+](=O)[O-] ZINC000012533204 556004807 /nfs/dbraw/zinc/00/48/07/556004807.db2.gz RKXOQYOFOKBVSB-UHFFFAOYSA-N 0 0 484.921 5.254 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)OCc1csc(COc2ccc(F)cc2)n1 ZINC000012536468 556009522 /nfs/dbraw/zinc/00/95/22/556009522.db2.gz HSQVFCKPMXQEIP-UHFFFAOYSA-N 0 0 474.513 5.073 50 5 JKBARN O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)c(-c3ccccc3)c21)c1ccc([N+](=O)[O-])cc1 ZINC000015822553 556010752 /nfs/dbraw/zinc/01/07/52/556010752.db2.gz CNRVBZBQBIXSLP-UHFFFAOYSA-N 0 0 470.872 6.371 50 5 JKBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1SC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000012538052 556011505 /nfs/dbraw/zinc/01/15/05/556011505.db2.gz GKSGNPXDOFIZQI-UHFFFAOYSA-N 0 0 490.553 5.539 50 5 JKBARN O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCCCC1 ZINC000012540444 556014270 /nfs/dbraw/zinc/01/42/70/556014270.db2.gz UMVUFXFEPCUAEP-UHFFFAOYSA-N 0 0 486.488 5.289 50 5 JKBARN COc1cc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(C)cc1[N+](=O)[O-] ZINC000012542424 556017763 /nfs/dbraw/zinc/01/77/63/556017763.db2.gz UUKOASYZXUCJPP-UHFFFAOYSA-N 0 0 474.542 5.700 50 5 JKBARN CCCCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])cc1 ZINC000012542882 556018365 /nfs/dbraw/zinc/01/83/65/556018365.db2.gz DKAYFESPDDCACE-UHFFFAOYSA-N 0 0 460.914 5.126 50 5 JKBARN CCN(Cc1ccc(OC)cc1)c1ccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)cc1[N+](=O)[O-] ZINC000015833807 556018732 /nfs/dbraw/zinc/01/87/32/556018732.db2.gz PQFDHECHUJGCSK-UHFFFAOYSA-N 0 0 490.516 5.364 50 5 JKBARN Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)nc(C)n2)cc1 ZINC000015838376 556021650 /nfs/dbraw/zinc/02/16/50/556021650.db2.gz NMHXIYMLMLAEHV-UHFFFAOYSA-N 0 0 454.490 5.741 50 5 JKBARN O=C(Nc1nc(-c2ccccn2)cs1)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1 ZINC000012546978 556023446 /nfs/dbraw/zinc/02/34/46/556023446.db2.gz IVSNHGOKNBPMPX-UHFFFAOYSA-N 0 0 499.596 5.825 50 5 JKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000015856405 556024652 /nfs/dbraw/zinc/02/46/52/556024652.db2.gz AEUUCDVJDWLCPE-AWNIVKPZSA-N 0 0 495.276 5.069 50 5 JKBARN O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N(c1nc2ccccc2s1)c1cccc(Cl)c1 ZINC000012548725 556027554 /nfs/dbraw/zinc/02/75/54/556027554.db2.gz VMUUKXOXJZWJMX-UHFFFAOYSA-N 0 0 492.988 6.827 50 5 JKBARN O=C(c1c(-c2ccc(Cl)cc2)cc2ccccn21)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012551016 556032769 /nfs/dbraw/zinc/03/27/69/556032769.db2.gz RDMBTKJZRYJHTN-UHFFFAOYSA-N 0 0 461.905 5.236 50 5 JKBARN Cc1ccc(NC(=O)[C@H](OC(=O)c2cc3c(s2)CCCCC3)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012551377 556033293 /nfs/dbraw/zinc/03/32/93/556033293.db2.gz UXVNJJFKDBEQJB-HSZRJFAPSA-N 0 0 464.543 5.770 50 5 JKBARN COc1cc2c(cc1NC(=O)/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)oc1ccccc12 ZINC000012560087 556051559 /nfs/dbraw/zinc/05/15/59/556051559.db2.gz KVZARMFJCPGACQ-RMKNXTFCSA-N 0 0 454.385 5.756 50 5 JKBARN CC1(C)Cc2cccc(OCc3ccc(C(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)cc3)c2O1 ZINC000015881191 556053095 /nfs/dbraw/zinc/05/30/95/556053095.db2.gz OIEKLXHVMQMAEW-UHFFFAOYSA-N 0 0 452.894 5.793 50 5 JKBARN CC1CCN(c2ccc(C(=O)O[C@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000012564740 556060945 /nfs/dbraw/zinc/06/09/45/556060945.db2.gz TWLHSNAIYSFSEB-NDEPHWFRSA-N 0 0 497.551 6.093 50 5 JKBARN C(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)c1c2ccccc2cc2ccccc21 ZINC000015905905 556062946 /nfs/dbraw/zinc/06/29/46/556062946.db2.gz PHVTZEDFDQMGML-UHFFFAOYSA-N 0 0 470.622 8.801 50 5 JKBARN O=C(C1CCCCC1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000015905909 556062996 /nfs/dbraw/zinc/06/29/96/556062996.db2.gz QMJKVBHARGQLNF-ZUDLOMHPSA-N 0 0 488.544 6.206 50 5 JKBARN O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)NP2(=O)C=C(c3ccccc3)SC(c3ccccc3)=C2)cc1 ZINC000015906012 556063016 /nfs/dbraw/zinc/06/30/16/556063016.db2.gz VEUAXRPUKZBLMR-DHLKQENFSA-N 0 0 494.509 5.601 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000012566411 556064127 /nfs/dbraw/zinc/06/41/27/556064127.db2.gz WNQOPAYZNWZBKT-UHFFFAOYSA-N 0 0 490.585 5.971 50 5 JKBARN Cc1c(C(=O)NC(=S)Nc2ccccc2Sc2ccc(Cl)cc2)cccc1[N+](=O)[O-] ZINC000015911242 556065567 /nfs/dbraw/zinc/06/55/67/556065567.db2.gz NSKDXCXWPMANFZ-UHFFFAOYSA-N 0 0 457.964 5.835 50 5 JKBARN CCOc1ccc(C2=N/C(=C/c3ccc(Oc4ccc(F)cc4)c([N+](=O)[O-])c3)C(=O)O2)cc1OCC ZINC000015912567 556065738 /nfs/dbraw/zinc/06/57/38/556065738.db2.gz TZDWAQSQJHWQKW-MOSHPQCFSA-N 0 0 492.459 5.668 50 5 JKBARN CCCn1c2cc(C(F)(F)F)ccc2nc1SCC(=O)Nc1c(C)cccc1[N+](=O)[O-] ZINC000023553161 556078182 /nfs/dbraw/zinc/07/81/82/556078182.db2.gz WXHUMHOQWUYPIJ-UHFFFAOYSA-N 0 0 452.458 5.413 50 5 JKBARN C[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cccc(OC(=O)c4ccc([N+](=O)[O-])cc4)c2)N3)C1 ZINC000015947497 556085535 /nfs/dbraw/zinc/08/55/35/556085535.db2.gz QYFSIEUQTKLWDM-LRTDBIEQSA-N 0 0 463.515 5.429 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCc1cccc(Oc2ccccc2)c1 ZINC000012601245 556090253 /nfs/dbraw/zinc/09/02/53/556090253.db2.gz KZYJBXDPIPXVPB-UHFFFAOYSA-N 0 0 483.549 7.027 50 5 JKBARN C[C@H](OC(=O)c1ccc(N2C[C@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1Cl ZINC000012602735 556090661 /nfs/dbraw/zinc/09/06/61/556090661.db2.gz OTKCOWCTUUTXNF-ZNMIVQPWSA-N 0 0 494.375 5.568 50 5 JKBARN Cc1ccc([P@@](/C=C2/N(C)c3ccccc3C2(C)C)(=Nc2cc([N+](=O)[O-])ccc2C)N(C)C)o1 ZINC000012633086 556093731 /nfs/dbraw/zinc/09/37/31/556093731.db2.gz JBFQPNFHSWSSTH-ARMNWYPISA-N 0 0 478.533 6.708 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc21 ZINC000012651598 556098319 /nfs/dbraw/zinc/09/83/19/556098319.db2.gz YSMTXGNNDQUGQN-UHFFFAOYSA-N 0 0 497.916 5.329 50 5 JKBARN O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000012660115 556100790 /nfs/dbraw/zinc/10/07/90/556100790.db2.gz ACIUHUPKUDRTNS-UHFFFAOYSA-N 0 0 493.825 5.806 50 5 JKBARN COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000012660370 556100850 /nfs/dbraw/zinc/10/08/50/556100850.db2.gz TWKCKOZBPSOCMY-HMMYKYKNSA-N 0 0 466.493 5.995 50 5 JKBARN COc1ccc2c3ccc(OC(=O)[C@H](NC(=O)OCc4ccccc4)C(C)C)c(C)c3oc(=O)c2c1 ZINC000016042573 556122156 /nfs/dbraw/zinc/12/21/56/556122156.db2.gz LKSPQLCXKHNFNY-XMMPIXPASA-N 0 0 489.524 5.120 50 5 JKBARN C[C@H](OC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NC1CCCC1 ZINC000016043817 556123337 /nfs/dbraw/zinc/12/33/37/556123337.db2.gz BOOCCHFFCFEPFR-ZDUSSCGKSA-N 0 0 482.480 5.369 50 5 JKBARN O=C(Nc1ccccc1C(=O)NC1CCCC1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000016044263 556123952 /nfs/dbraw/zinc/12/39/52/556123952.db2.gz IEZPACDDBKEHPM-UHFFFAOYSA-N 0 0 479.920 5.965 50 5 JKBARN COc1ccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2[C@@H]2CCCC[C@H]2C)cc1 ZINC000016044624 556124885 /nfs/dbraw/zinc/12/48/85/556124885.db2.gz KCWISLVOINIEGB-IIBYNOLFSA-N 0 0 466.563 5.588 50 5 JKBARN Cc1ccccc1NC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1N1CCCCC1 ZINC000016424901 556138683 /nfs/dbraw/zinc/13/86/83/556138683.db2.gz SUJVGKWOBYZSGO-UHFFFAOYSA-N 0 0 458.518 5.398 50 5 JKBARN COCc1c(C(=O)O[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)sc2cccc(F)c21 ZINC000012922072 556140435 /nfs/dbraw/zinc/14/04/35/556140435.db2.gz CECZAYFORYWLBX-LLVKDONJSA-N 0 0 457.439 5.063 50 5 JKBARN O=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 ZINC000016545478 556143064 /nfs/dbraw/zinc/14/30/64/556143064.db2.gz BMZNPVKQOGFGEN-UHFFFAOYSA-N 0 0 465.600 6.511 50 5 JKBARN COc1ccccc1[C@H]1[C@H](C(=O)Nc2cc([N+](=O)[O-])c(F)cc2F)CCC(=O)N1c1ccc(C)cc1 ZINC000012925851 556144076 /nfs/dbraw/zinc/14/40/76/556144076.db2.gz YWMBFDMJCZFNFD-CJAUYULYSA-N 0 0 495.482 5.313 50 5 JKBARN CC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])s3)c2-c2nc3ccccc3s2)C1 ZINC000016890380 556171135 /nfs/dbraw/zinc/17/11/35/556171135.db2.gz NXERSQQYHCFIOJ-UHFFFAOYSA-N 0 0 484.584 5.151 50 5 JKBARN O=[N+]([O-])c1cccc(/C=C/S(=O)(=O)N2c3ccccc3C=C[C@H]2c2c[nH]c3ccccc32)c1 ZINC000013014961 556206270 /nfs/dbraw/zinc/20/62/70/556206270.db2.gz GIMNIHFVPJRJMD-MIFWMJNYSA-N 0 0 457.511 5.651 50 5 JKBARN CC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])c2C1 ZINC000025391356 556212469 /nfs/dbraw/zinc/21/24/69/556212469.db2.gz NMSHDUUBVDNNSV-HNNXBMFYSA-N 0 0 495.963 5.743 50 5 JKBARN Cc1cc(C(=O)COC(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)c(C)n1C[C@H]1CCCO1 ZINC000025398412 556213646 /nfs/dbraw/zinc/21/36/46/556213646.db2.gz BNWDGMOJRAVAFW-HXUWFJFHSA-N 0 0 494.569 5.383 50 5 JKBARN CCOc1ccc(-n2c(=O)c3ccccc3nc2Sc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000013026933 556219775 /nfs/dbraw/zinc/21/97/75/556219775.db2.gz WXQVFMMZVNEKRK-UHFFFAOYSA-N 0 0 453.907 5.497 50 5 JKBARN O=C(Nc1ccc(Br)c([N+](=O)[O-])c1)c1cc(Cl)cc(Cc2ccccc2)c1O ZINC000025560914 556221435 /nfs/dbraw/zinc/22/14/35/556221435.db2.gz CVVSHVKCIQGPFZ-UHFFFAOYSA-N 0 0 461.699 5.559 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c1 ZINC000025577266 556223385 /nfs/dbraw/zinc/22/33/85/556223385.db2.gz DAOURFKLZJKTNB-AOYPEHQESA-N 0 0 490.346 7.297 50 5 JKBARN Cc1ccc(-c2nc(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cnc2-c2cccc(Cl)c2)cc1 ZINC000025579917 556224936 /nfs/dbraw/zinc/22/49/36/556224936.db2.gz FAIWSZNNIXQOCV-UHFFFAOYSA-N 0 0 478.917 6.740 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000025783192 556235049 /nfs/dbraw/zinc/23/50/49/556235049.db2.gz GYNSJUQPSOZRNE-NFBKMPQASA-N 0 0 470.312 6.153 50 5 JKBARN O=[N+]([O-])c1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)ccc1Cl ZINC000025783123 556235068 /nfs/dbraw/zinc/23/50/68/556235068.db2.gz PAAIUGNSQIYPMJ-UGKGYDQZSA-N 0 0 484.737 6.253 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)c1 ZINC000025783138 556235094 /nfs/dbraw/zinc/23/50/94/556235094.db2.gz XWDULHNYLKZVPB-IFMALSPDSA-N 0 0 458.276 6.283 50 5 JKBARN O=[N+]([O-])c1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)ccc1Cl ZINC000025783669 556235314 /nfs/dbraw/zinc/23/53/14/556235314.db2.gz NPRZWWDECYIKJQ-JYFHCDHNSA-N 0 0 455.901 6.644 50 5 JKBARN O=[N+]([O-])c1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)ccc1Cl ZINC000025783667 556235411 /nfs/dbraw/zinc/23/54/11/556235411.db2.gz NPRZWWDECYIKJQ-OZXSUGGESA-N 0 0 455.901 6.644 50 5 JKBARN CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2-c2nc3ccccc3s2)C1 ZINC000017297199 556252528 /nfs/dbraw/zinc/25/25/28/556252528.db2.gz FUNKZYBXXNTNGK-UHFFFAOYSA-N 0 0 498.542 5.293 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Sc1nc2ccccc2s1)c1ccccc1 ZINC000013063020 556259020 /nfs/dbraw/zinc/25/90/20/556259020.db2.gz RVEQHRFPNQRHKG-LJQANCHMSA-N 0 0 455.948 6.330 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](Sc1nc2ccccc2s1)c1ccccc1 ZINC000013063019 556259059 /nfs/dbraw/zinc/25/90/59/556259059.db2.gz RVEQHRFPNQRHKG-IBGZPJMESA-N 0 0 455.948 6.330 50 5 JKBARN COc1ccc(NS(=O)(=O)c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)cc1 ZINC000013063427 556260124 /nfs/dbraw/zinc/26/01/24/556260124.db2.gz JEWAPTUTXRVBFE-UHFFFAOYSA-N 0 0 473.557 5.165 50 5 JKBARN O=C(OCc1nc(-c2ccccc2Cl)no1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000017528573 556261764 /nfs/dbraw/zinc/26/17/64/556261764.db2.gz KCLMKMFGTSJFEC-UHFFFAOYSA-N 0 0 498.278 5.540 50 5 JKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1c2ccccc2N=C(c2ccccc2)C[C@@H]1c1ccccc1 ZINC000026894768 556265414 /nfs/dbraw/zinc/26/54/14/556265414.db2.gz GVIPCXFIZWZVDK-AREMUKBSSA-N 0 0 481.939 7.161 50 5 JKBARN Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000027471758 556279297 /nfs/dbraw/zinc/27/92/97/556279297.db2.gz XEGVRPRZQUBXLG-UHFFFAOYSA-N 0 0 491.931 5.280 50 5 JKBARN CCCCCc1ccc(-c2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3Br)cc2)nc1 ZINC000027470048 556279386 /nfs/dbraw/zinc/27/93/86/556279386.db2.gz XGOZETVOYCOILT-UHFFFAOYSA-N 0 0 468.351 6.404 50 5 JKBARN COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)cc1[N+](=O)[O-] ZINC000027496566 556280775 /nfs/dbraw/zinc/28/07/75/556280775.db2.gz YBURIHKTRUOYJD-UHFFFAOYSA-N 0 0 458.257 5.971 50 5 JKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 ZINC000018057076 556281109 /nfs/dbraw/zinc/28/11/09/556281109.db2.gz GDTISWHJGTWRDK-PHBHNISSSA-N 0 0 493.951 5.566 50 5 aggregator JKBARN Cc1ccccc1-c1nc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3Br)ccc2o1 ZINC000027500809 556281411 /nfs/dbraw/zinc/28/14/11/556281411.db2.gz QFMQWAYRWWMXGR-UHFFFAOYSA-N 0 0 452.264 5.726 50 5 JKBARN O=C(Nc1nc(-c2cccc3ccccc32)cs1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl ZINC000027500121 556281443 /nfs/dbraw/zinc/28/14/43/556281443.db2.gz HNGLZGSITAWGPX-UHFFFAOYSA-N 0 0 454.851 5.685 50 5 JKBARN O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000027519575 556282737 /nfs/dbraw/zinc/28/27/37/556282737.db2.gz VMXVBQDKIPLZGH-UHFFFAOYSA-N 0 0 464.692 6.060 50 5 JKBARN Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1[N+](=O)[O-] ZINC000027519667 556283007 /nfs/dbraw/zinc/28/30/07/556283007.db2.gz XUHMKXJBAYTAKD-UHFFFAOYSA-N 0 0 476.489 5.614 50 5 JKBARN Cc1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000027521004 556283940 /nfs/dbraw/zinc/28/39/40/556283940.db2.gz CFJLXZCCEIZKLH-BKUYFWCQSA-N 0 0 480.318 5.075 50 5 JKBARN Cc1cc(C)cc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Br)c1 ZINC000027521087 556283946 /nfs/dbraw/zinc/28/39/46/556283946.db2.gz QLLDOEXWIHEYIR-HMAPJEAMSA-N 0 0 494.345 5.384 50 5 JKBARN CCCCc1ccc(C(=O)N/C(=C\c2ccc(C)cc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027521159 556284174 /nfs/dbraw/zinc/28/41/74/556284174.db2.gz OTLHIBAKHMZTQX-BWAHOGKJSA-N 0 0 457.530 5.655 50 5 JKBARN O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000027521275 556284245 /nfs/dbraw/zinc/28/42/45/556284245.db2.gz MKHBLKDDMTVAAB-UHFFFAOYSA-N 0 0 485.690 5.229 50 5 JKBARN Cc1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2Br)cc1 ZINC000027521646 556284832 /nfs/dbraw/zinc/28/48/32/556284832.db2.gz SJCLHUHYOKVBOP-KGENOOAVSA-N 0 0 480.318 5.075 50 5 JKBARN Cc1c(Cl)cccc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000027522012 556285324 /nfs/dbraw/zinc/28/53/24/556285324.db2.gz WXHJUJGOHURQOZ-NHDPSOOVSA-N 0 0 488.302 5.759 50 5 JKBARN O=C(Nc1ccc(Cl)c(Cl)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1F ZINC000027522095 556285793 /nfs/dbraw/zinc/28/57/93/556285793.db2.gz VWIBZVOGNTVWGI-JAIQZWGSSA-N 0 0 474.275 5.450 50 5 JKBARN O=C(N[C@H]1CCSc2ccccc21)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013095485 556287583 /nfs/dbraw/zinc/28/75/83/556287583.db2.gz JNEYSOKYLQEGEO-KRWDZBQOSA-N 0 0 490.528 6.732 50 5 JKBARN O=C(N[C@@H]1CCSc2ccccc21)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013095484 556287657 /nfs/dbraw/zinc/28/76/57/556287657.db2.gz JNEYSOKYLQEGEO-QGZVFWFLSA-N 0 0 490.528 6.732 50 5 JKBARN CCc1ccc(CN(C)C(=O)c2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000013095587 556287990 /nfs/dbraw/zinc/28/79/90/556287990.db2.gz SWIHQKDBYKLYLQ-UHFFFAOYSA-N 0 0 474.504 6.599 50 5 JKBARN O=C(NC[C@H]1COc2ccccc2O1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013095836 556288965 /nfs/dbraw/zinc/28/89/65/556288965.db2.gz BTVRYRAFEHTSAF-HNNXBMFYSA-N 0 0 490.459 5.335 50 5 JKBARN CN(Cc1cccc(Cl)c1)C(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013095837 556289047 /nfs/dbraw/zinc/28/90/47/556289047.db2.gz WLIJXQQZQRFQLU-UHFFFAOYSA-N 0 0 480.895 6.690 50 5 JKBARN Cc1ccc2c(c1)c(=O)c1ccccc1n2CCCC(=O)Nc1ccc(Br)cc1C ZINC000027533705 556293117 /nfs/dbraw/zinc/29/31/17/556293117.db2.gz JXWXSHHAIZEJLU-UHFFFAOYSA-N 0 0 463.375 5.953 50 5 JKBARN COc1cc2nc(C(Cl)=Cc3ccc(N(C)c4ccccc4)c([N+](=O)[O-])c3)[nH]c(=O)c2cc1OC ZINC000013097306 556293536 /nfs/dbraw/zinc/29/35/36/556293536.db2.gz YXPFGGQDQUOKOC-WQRHYEAKSA-N 0 0 492.919 5.353 50 5 JKBARN COc1ccccc1N(C(=O)c1ccc(C)c(C)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000013097880 556295402 /nfs/dbraw/zinc/29/54/02/556295402.db2.gz OCPCFXQUSWZUPA-UHFFFAOYSA-N 0 0 459.527 6.322 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc2oc(-c3cccc(F)c3)nc2c1 ZINC000018193026 556301193 /nfs/dbraw/zinc/30/11/93/556301193.db2.gz XTMGQVUNGXDYJZ-JLHYYAGUSA-N 0 0 469.428 6.454 50 5 JKBARN O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cc([N+](=O)[O-])ccc1Sc1ccccc1 ZINC000013110266 556311625 /nfs/dbraw/zinc/31/16/25/556311625.db2.gz MRGWCFMAVLEYSS-UHFFFAOYSA-N 0 0 485.447 5.598 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Sc1n[nH]c(-c2cccs2)n1)c1ccccc1 ZINC000013115200 556322097 /nfs/dbraw/zinc/32/20/97/556322097.db2.gz KMQNFERMOTWBEE-QGZVFWFLSA-N 0 0 471.951 5.567 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](Sc1n[nH]c(-c2cccs2)n1)c1ccccc1 ZINC000013115198 556322132 /nfs/dbraw/zinc/32/21/32/556322132.db2.gz KMQNFERMOTWBEE-KRWDZBQOSA-N 0 0 471.951 5.567 50 5 JKBARN C[C@@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)C(=O)N1[C@H](C)CCC[C@@H]1C ZINC000013116986 556324969 /nfs/dbraw/zinc/32/49/69/556324969.db2.gz FCUDTFSZOAMCDU-FGTMMUONSA-N 0 0 465.579 5.113 50 5 JKBARN CC1CCN(c2ccc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)cc2[N+](=O)[O-])CC1 ZINC000013119642 556331811 /nfs/dbraw/zinc/33/18/11/556331811.db2.gz LTTBAAYRMYHQAC-UHFFFAOYSA-N 0 0 474.565 5.068 50 5 JKBARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000013128968 556349988 /nfs/dbraw/zinc/34/99/88/556349988.db2.gz DOEPPFHWZULUIJ-NTCAYCPXSA-N 0 0 455.470 5.213 50 5 JKBARN CCc1ccc([C@H](NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c2cccs2)cc1 ZINC000029429282 556351895 /nfs/dbraw/zinc/35/18/95/556351895.db2.gz PEHGGHGFCAHXMA-MHZLTWQESA-N 0 0 452.579 5.684 50 5 JKBARN CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000013129419 556352432 /nfs/dbraw/zinc/35/24/32/556352432.db2.gz WOWNSVQWBWAHAJ-UHFFFAOYSA-N 0 0 494.525 5.452 50 5 JKBARN COc1cc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000013130553 556355871 /nfs/dbraw/zinc/35/58/71/556355871.db2.gz GVOIGTXMUCQVSR-UHFFFAOYSA-N 0 0 498.919 5.265 50 5 JKBARN O=c1c2ccccc2nc(CSc2nc(-c3ccccc3[N+](=O)[O-])c[nH]2)n1-c1ccccc1Cl ZINC000030835640 556375486 /nfs/dbraw/zinc/37/54/86/556375486.db2.gz PBYLZVLJNKZEAR-UHFFFAOYSA-N 0 0 489.944 5.630 50 5 JKBARN Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c1 ZINC000030886335 556387213 /nfs/dbraw/zinc/38/72/13/556387213.db2.gz ZNNFXDVDDVTNHB-UHFFFAOYSA-N 0 0 452.514 5.081 50 5 JKBARN O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1Cl ZINC000032222519 556433620 /nfs/dbraw/zinc/43/36/20/556433620.db2.gz PJHWYRVXAIQPSA-UHFFFAOYSA-N 0 0 494.128 6.147 50 5 JKBARN CC(C)(C)c1cc(NC(=O)COc2ccc3[nH]c4ccccc4c(=O)c3c2)n(-c2ccccc2)n1 ZINC000032666609 556466655 /nfs/dbraw/zinc/46/66/55/556466655.db2.gz YJVUNAGTWBAELU-UHFFFAOYSA-N 0 0 466.541 5.182 50 5 JKBARN COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccc([N+](=O)[O-])o2)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000032694159 556471808 /nfs/dbraw/zinc/47/18/08/556471808.db2.gz UFCFKLZZPZKKNA-GHZINGAMSA-N 0 0 487.512 5.642 50 5 JKBARN O=[N+]([O-])c1ccc(-c2noc(CSc3nnc(Nc4ccc(OC(F)(F)F)cc4)s3)n2)cc1 ZINC000032935092 556550255 /nfs/dbraw/zinc/55/02/55/556550255.db2.gz ZLJWMJCNLOKNLP-UHFFFAOYSA-N 0 0 496.452 5.431 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)n1 ZINC000008455410 562939472 /nfs/dbraw/zinc/93/94/72/562939472.db2.gz SKOXSGNLZJALPP-FACSGPCESA-N 0 0 467.576 5.371 50 5 JKBARN COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1 ZINC000008591155 562942799 /nfs/dbraw/zinc/94/27/99/562942799.db2.gz PMNJFXXSSAPAKT-UHFFFAOYSA-N 0 0 486.528 5.900 50 5 JKBARN CCOc1ccc(-n2c3ccccc3nc2SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1 ZINC000008685087 562952295 /nfs/dbraw/zinc/95/22/95/562952295.db2.gz QCNMBACPPXGFDD-UHFFFAOYSA-N 0 0 492.557 5.380 50 5 JKBARN CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)occ(-c1ccc([N+](=O)[O-])cc1)c2=O ZINC000008691496 562954146 /nfs/dbraw/zinc/95/41/46/562954146.db2.gz ARJBZCFGAHBHDX-OAQYLSRUSA-N 0 0 496.516 5.213 50 5 JKBARN CN(C)c1ccc([C@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@@H]2[N+](=O)[O-])cc1 ZINC000008691764 562954228 /nfs/dbraw/zinc/95/42/28/562954228.db2.gz WGCKGYUFBBLHEK-FXSWLTOZSA-N 0 0 473.960 5.302 50 5 JKBARN Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1[N+](=O)[O-] ZINC000008721689 569598673 /nfs/dbraw/zinc/59/86/73/569598673.db2.gz HGLJWIZMLREHCR-UHFFFAOYSA-N 0 0 482.974 5.960 50 5 JKBARN COc1ccc(-c2nc(CN3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)cs2)cc1 ZINC000062271378 569610441 /nfs/dbraw/zinc/61/04/41/569610441.db2.gz MPDLAUUHJOHPNW-UHFFFAOYSA-N 0 0 478.496 5.068 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1[C@@H](C)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1 ZINC000062591854 569612520 /nfs/dbraw/zinc/61/25/20/569612520.db2.gz NEPSKJNASROUDR-QUGAMOGWSA-N 0 0 491.544 5.039 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1[C@@H](C)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1 ZINC000062591858 569612544 /nfs/dbraw/zinc/61/25/44/569612544.db2.gz NEPSKJNASROUDR-WGDIFIGCSA-N 0 0 491.544 5.039 50 5 JKBARN CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000033834183 569635827 /nfs/dbraw/zinc/63/58/27/569635827.db2.gz JPTRIYREWVKFRO-SRGWNRLKSA-N 0 0 453.539 5.105 50 5 JKBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000033941311 569639308 /nfs/dbraw/zinc/63/93/08/569639308.db2.gz ASGLWAHJTOEKRU-QGZVFWFLSA-N 0 0 471.542 5.542 50 5 JKBARN Cc1ccc(N(C(=O)c2cccc(Cl)c2)C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000034675649 569641067 /nfs/dbraw/zinc/64/10/67/569641067.db2.gz JZZZKDLFNJNBHJ-UHFFFAOYSA-N 0 0 463.965 5.868 50 5 JKBARN COc1cccc(N(C(=O)c2cccs2)C2CCN(Cc3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000034683438 569644315 /nfs/dbraw/zinc/64/43/15/569644315.db2.gz VJZKCPZZBPSMRA-UHFFFAOYSA-N 0 0 485.993 5.630 50 5 JKBARN Cc1cccc(CN2CCCN(c3cccc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)c3)C2=O)c1 ZINC000034735308 569653823 /nfs/dbraw/zinc/65/38/23/569653823.db2.gz JMLYKFPDTMBYQF-UHFFFAOYSA-N 0 0 458.518 5.296 50 5 JKBARN O=[N+]([O-])c1ccc(CN2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)cc4F)c3C2)cc1 ZINC000034755583 569655928 /nfs/dbraw/zinc/65/59/28/569655928.db2.gz RFNZPEUUTUHOSR-UHFFFAOYSA-N 0 0 481.503 5.004 50 5 JKBARN CC1CCN(c2nc3c(c(Oc4ccccc4F)n2)CN(Cc2ccc([N+](=O)[O-])cc2)CC3)CC1 ZINC000034755711 569656012 /nfs/dbraw/zinc/65/60/12/569656012.db2.gz JJPOJTQYPXKQAE-UHFFFAOYSA-N 0 0 477.540 5.111 50 5 JKBARN COP(=Nc1ccc([N+](=O)[O-])cc1)(OC)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CCC1 ZINC000034782942 569659253 /nfs/dbraw/zinc/65/92/53/569659253.db2.gz AXIKMNGFPJGLPG-XUTLUUPISA-N 0 0 483.505 6.362 50 5 JKBARN CCCN(Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1N(C)C)C(=O)C(CC)CC ZINC000034921631 569672542 /nfs/dbraw/zinc/67/25/42/569672542.db2.gz OLWLVGDFGMLNKK-UHFFFAOYSA-N 0 0 454.571 5.088 50 5 JKBARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000034931645 569673534 /nfs/dbraw/zinc/67/35/34/569673534.db2.gz BJAIXZCDTFJRKK-NDENLUEZSA-N 0 0 496.932 5.022 50 5 JKBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@H]1c1ccco1 ZINC000035131549 569675535 /nfs/dbraw/zinc/67/55/35/569675535.db2.gz NBMXAGJZVUEAEY-HCZOABNBSA-N 0 0 462.418 5.126 50 5 JKBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 ZINC000035131551 569675552 /nfs/dbraw/zinc/67/55/52/569675552.db2.gz NBMXAGJZVUEAEY-ILIIHFCPSA-N 0 0 462.418 5.126 50 5 JKBARN COc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000035384515 569686815 /nfs/dbraw/zinc/68/68/15/569686815.db2.gz TWKCKOZBPSOCMY-HKWRFOASSA-N 0 0 466.493 5.995 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@]3(C)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000035394507 569687280 /nfs/dbraw/zinc/68/72/80/569687280.db2.gz ZZSIJAYJTSXTHO-SQJMNOBHSA-N 0 0 479.920 5.682 50 5 JKBARN CN(CCCCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000068728968 569691791 /nfs/dbraw/zinc/69/17/91/569691791.db2.gz QUYBNXAHGZTJJP-UHFFFAOYSA-N 0 0 493.583 5.212 50 5 JKBARN Cc1ccc(-c2cnnn2-c2ccc(-c3csc(-c4ccc(Cl)cc4)n3)cc2)cc1[N+](=O)[O-] ZINC000069527669 569693110 /nfs/dbraw/zinc/69/31/10/569693110.db2.gz HXUPZCOFMQAARI-UHFFFAOYSA-N 0 0 473.945 6.595 50 5 JKBARN COc1cc(C(=O)Nc2ccccc2C(=O)NC(C)C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000069599400 569693378 /nfs/dbraw/zinc/69/33/78/569693378.db2.gz MUGMMWNEGLODKC-UHFFFAOYSA-N 0 0 483.908 5.440 50 5 JKBARN C[C@H]1Oc2ccccc2C=C1c1c2oc3cc(O)ccc3c2nc2c1c(=O)[nH]n2C1CCCCCCC1 ZINC000079501342 569707748 /nfs/dbraw/zinc/70/77/48/569707748.db2.gz XKUWSRFZOHUSOA-QGZVFWFLSA-N 0 0 495.579 7.349 50 5 JKBARN Cc1ccc(C(=O)N(CC(=O)N(Cc2cccs2)Cc2ccc(F)cc2)C(C)C)cc1[N+](=O)[O-] ZINC000035771147 569710711 /nfs/dbraw/zinc/71/07/11/569710711.db2.gz LDOWCZJRKYHECM-UHFFFAOYSA-N 0 0 483.565 5.183 50 5 JKBARN COc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)n1 ZINC000035806555 569711423 /nfs/dbraw/zinc/71/14/23/569711423.db2.gz XTZQXZOVLNWJOJ-UHFFFAOYSA-N 0 0 463.881 5.065 50 5 JKBARN CCCCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc([N+](=O)[O-])cc1 ZINC000035844751 569715310 /nfs/dbraw/zinc/71/53/10/569715310.db2.gz SDGVMPSZTHMJID-UHFFFAOYSA-N 0 0 463.578 5.370 50 5 JKBARN Cc1ccc(CN(CCc2ccccc2)C(=O)CN(Cc2ccco2)Cc2ccc([N+](=O)[O-])cc2)o1 ZINC000035844968 569715553 /nfs/dbraw/zinc/71/55/53/569715553.db2.gz MHDSRCOMALMVEW-UHFFFAOYSA-N 0 0 487.556 5.363 50 5 JKBARN Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3CSCN3[C@]23C(=O)Nc2ccc(C)cc23)cc1 ZINC000035851849 569716812 /nfs/dbraw/zinc/71/68/12/569716812.db2.gz QEKIEKMHKQUNFP-GIBNYFNHSA-N 0 0 499.592 5.030 50 5 JKBARN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H](C(=O)c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN21 ZINC000035855301 569716992 /nfs/dbraw/zinc/71/69/92/569716992.db2.gz LTUBORRLMJGHQI-QUIZSENMSA-N 0 0 499.592 5.030 50 5 JKBARN CC(C)CNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872479 569719310 /nfs/dbraw/zinc/71/93/10/569719310.db2.gz DCJCQGVPGSJTDC-DEOSSOPVSA-N 0 0 455.558 5.892 50 5 JKBARN CC[C@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872563 569719448 /nfs/dbraw/zinc/71/94/48/569719448.db2.gz CSUOOUBIWZGCLX-YADARESESA-N 0 0 473.548 6.174 50 5 JKBARN CCN1CCN(C(=O)C[C@@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccccc2)CC1 ZINC000035872516 569719459 /nfs/dbraw/zinc/71/94/59/569719459.db2.gz UFCPUNJXXNXSBK-AREMUKBSSA-N 0 0 496.611 5.284 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NCc1ccccc1 ZINC000035872495 569719470 /nfs/dbraw/zinc/71/94/70/569719470.db2.gz AEGJSHGGVDSDHO-MHZLTWQESA-N 0 0 489.575 6.436 50 5 JKBARN COCCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872524 569719473 /nfs/dbraw/zinc/71/94/73/569719473.db2.gz WSLAMSJYDHCBMU-XMMPIXPASA-N 0 0 471.557 5.273 50 5 JKBARN CCCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872493 569719475 /nfs/dbraw/zinc/71/94/75/569719475.db2.gz FZJVXWJBGFYPQD-DEOSSOPVSA-N 0 0 455.558 6.036 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NC1CCCCC1 ZINC000035872558 569719498 /nfs/dbraw/zinc/71/94/98/569719498.db2.gz WNHYPAWCZPDEHK-SANMLTNESA-N 0 0 499.586 6.708 50 5 JKBARN CCCCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872552 569719500 /nfs/dbraw/zinc/71/95/00/569719500.db2.gz VQQDSJPYHSFEMH-VWLOTQADSA-N 0 0 469.585 6.426 50 5 JKBARN CCCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872615 569719576 /nfs/dbraw/zinc/71/95/76/569719576.db2.gz YCKLQCWVOFEYKN-XMMPIXPASA-N 0 0 473.548 6.175 50 5 JKBARN CCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872625 569719606 /nfs/dbraw/zinc/71/96/06/569719606.db2.gz CBSXDVNVZXHIDS-HSZRJFAPSA-N 0 0 459.521 5.785 50 5 JKBARN CC(C)[C@@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872673 569719611 /nfs/dbraw/zinc/71/96/11/569719611.db2.gz KPEBNQCBNAYMJM-NLFFAJNJSA-N 0 0 487.575 6.420 50 5 JKBARN CC[C@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872613 569719617 /nfs/dbraw/zinc/71/96/17/569719617.db2.gz NLBGRUNQPDVEPR-YADARESESA-N 0 0 473.548 6.174 50 5 JKBARN COCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872596 569719618 /nfs/dbraw/zinc/71/96/18/569719618.db2.gz OHJOSZWZASHXGI-QHCPKHFHSA-N 0 0 475.520 5.022 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)N1CCCC1 ZINC000035872569 569719620 /nfs/dbraw/zinc/71/96/20/569719620.db2.gz SHSYCQIAPCYULZ-XMMPIXPASA-N 0 0 471.532 5.881 50 5 JKBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000089787940 569719871 /nfs/dbraw/zinc/71/98/71/569719871.db2.gz MAQLVONHILWUNO-UHFFFAOYSA-N 0 0 471.918 5.764 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(-c4ccc(Cl)cc4)n3-c3ccccc3)o2)cc1 ZINC000089857531 569720129 /nfs/dbraw/zinc/72/01/29/569720129.db2.gz SNBSADXRKJDCBS-UHFFFAOYSA-N 0 0 490.932 5.838 50 5 JKBARN CC[C@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN(Cc2ccc(Cl)cc2)C1=O ZINC000035885206 569720368 /nfs/dbraw/zinc/72/03/68/569720368.db2.gz JBYGQBZCVBGYTJ-JOCHJYFZSA-N 0 0 479.920 5.200 50 5 JKBARN CC[C@@H](C)c1nc2sc3c(c2c(N2CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC2)n1)CCCCC3 ZINC000035892336 569722362 /nfs/dbraw/zinc/72/23/62/569722362.db2.gz JEQFDEHODCWQLU-QGZVFWFLSA-N 0 0 493.633 5.344 50 5 JKBARN CC[C@H](C)c1nc2sc3c(c2c(N2CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC2)n1)CCCCC3 ZINC000035892341 569722441 /nfs/dbraw/zinc/72/24/41/569722441.db2.gz DZEXQWIGNXKKCH-KRWDZBQOSA-N 0 0 493.633 5.344 50 5 JKBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCC2)cc2c1OCCO2 ZINC000095473198 569723699 /nfs/dbraw/zinc/72/36/99/569723699.db2.gz IAZBHCGRTWJSID-UHFFFAOYSA-N 0 0 487.512 5.694 50 5 JKBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCC2)cc(OC)c1O ZINC000095473654 569723773 /nfs/dbraw/zinc/72/37/73/569723773.db2.gz RFCWHVZJSMVQEP-UHFFFAOYSA-N 0 0 461.474 5.247 50 5 JKBARN O=c1[nH]n(C2CCCC2)c2nc3c4ccc(O)cc4oc3c(-c3cc4ccccc4[nH]c3=O)c12 ZINC000095477963 569724487 /nfs/dbraw/zinc/72/44/87/569724487.db2.gz QNIOAANLQPUCSH-UHFFFAOYSA-N 0 0 452.470 5.366 50 5 JKBARN CC[C@@H](c1ccccc1)N1Cc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2O[C@H](CC)C1=O ZINC000035909593 569724868 /nfs/dbraw/zinc/72/48/68/569724868.db2.gz WOJHIDMHPBWGSE-BJKOFHAPSA-N 0 0 473.529 5.498 50 5 JKBARN CC[C@H](c1ccccc1)N1Cc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2O[C@@H](CC)C1=O ZINC000035909596 569724890 /nfs/dbraw/zinc/72/48/90/569724890.db2.gz WOJHIDMHPBWGSE-RPWUZVMVSA-N 0 0 473.529 5.498 50 5 JKBARN Cc1ccc(C(=O)Nc2cccc([C@@H]3SCC(=O)N3c3ccccc3F)c2)cc1[N+](=O)[O-] ZINC000035910110 569725432 /nfs/dbraw/zinc/72/54/32/569725432.db2.gz ZMEWUDJPLAGRIA-QHCPKHFHSA-N 0 0 451.479 5.073 50 5 JKBARN CCc1ccc(N2C(=O)CS[C@@H]2c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1 ZINC000035912430 569727495 /nfs/dbraw/zinc/72/74/95/569727495.db2.gz YXCBXBRCYQSJAK-XMMPIXPASA-N 0 0 481.961 5.842 50 5 JKBARN CCOc1ccccc1N1C(=O)CS[C@H]1c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000035924899 569728439 /nfs/dbraw/zinc/72/84/39/569728439.db2.gz SLODYJFPEWSCID-DEOSSOPVSA-N 0 0 463.515 5.024 50 5 JKBARN O=C(Nc1ccc([C@@H]2SCC(=O)N2c2ccc3c(c2)CCC3)cc1)c1cccc([N+](=O)[O-])c1 ZINC000035925180 569728662 /nfs/dbraw/zinc/72/86/62/569728662.db2.gz WHLWETHHESFQQM-VWLOTQADSA-N 0 0 459.527 5.114 50 5 JKBARN O=C(Nc1ccc([C@@H]2SCC(=O)N2c2ccc3c(c2)CCC3)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000035925178 569728677 /nfs/dbraw/zinc/72/86/77/569728677.db2.gz YOAGACRBTVNJFG-VWLOTQADSA-N 0 0 459.527 5.114 50 5 JKBARN CCCc1ccccc1N1C(=O)CS[C@H]1c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000035927411 569730404 /nfs/dbraw/zinc/73/04/04/569730404.db2.gz FCYMRMLYOVENSZ-VWLOTQADSA-N 0 0 461.543 5.578 50 5 JKBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3ccc4cccc5ccc2c3c45)ccc1Nc1ccccc1 ZINC000096562092 569741105 /nfs/dbraw/zinc/74/11/05/569741105.db2.gz UJRBXFHWAQKTPR-UHFFFAOYSA-N 0 0 493.544 7.037 50 5 JKBARN O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(Cn2ccc([N+](=O)[O-])n2)cc1 ZINC000096564562 569741273 /nfs/dbraw/zinc/74/12/73/569741273.db2.gz GEELXXLOHITPFX-UHFFFAOYSA-N 0 0 474.329 5.522 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN(P(=O)(Oc3ccccc3F)Oc3ccccc3F)CC2)cc1 ZINC000096564213 569741289 /nfs/dbraw/zinc/74/12/89/569741289.db2.gz IWLMDCVGKKPNNV-UHFFFAOYSA-N 0 0 475.388 5.261 50 5 JKBARN CCOc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)c(C)cc4o3)c2)cc1[N+](=O)[O-] ZINC000096602318 569742606 /nfs/dbraw/zinc/74/26/06/569742606.db2.gz STGBJPMXUFMDJQ-UHFFFAOYSA-N 0 0 465.893 6.324 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)n1 ZINC000097437080 569744951 /nfs/dbraw/zinc/74/49/51/569744951.db2.gz WZHHHDJSUCNATG-PQXOPWJRSA-N 0 0 455.518 5.248 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)n1 ZINC000098087416 569750652 /nfs/dbraw/zinc/75/06/52/569750652.db2.gz WZHHHDJSUCNATG-IQGMZJFKSA-N 0 0 455.518 5.248 50 5 JKBARN CCOC(=O)c1cc2c(=O)c3ccccc3oc2nc1C=CNc1cc(Cl)cc(Cl)c1 ZINC000100334951 569757716 /nfs/dbraw/zinc/75/77/16/569757716.db2.gz QFVZUTBFELAZRM-BQYQJAHWSA-N 0 0 455.297 5.908 50 5 JKBARN COc1ccccc1[C@@H](C)N(c1cccc(Br)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000036248030 569757853 /nfs/dbraw/zinc/75/78/53/569757853.db2.gz NUZGYIYDDOOUJZ-OAHLLOKOSA-N 0 0 491.363 5.322 50 5 JKBARN O=C(Nc1cccc2ccccc21)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000100371931 569758349 /nfs/dbraw/zinc/75/83/49/569758349.db2.gz RRACZJGTAGNTOO-UHFFFAOYSA-N 0 0 473.401 5.560 50 5 JKBARN Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3CSCN3[C@@]23C(=O)Nc2ccc(C)cc23)cc1 ZINC000036315253 569761932 /nfs/dbraw/zinc/76/19/32/569761932.db2.gz QEKIEKMHKQUNFP-HLPJKERBSA-N 0 0 499.592 5.030 50 5 JKBARN O=C(Nc1c2ccccc2oc1-c1cc(=O)oc2cc3c(cc21)CCC3)c1ccc([N+](=O)[O-])cc1 ZINC000100654770 569766131 /nfs/dbraw/zinc/76/61/31/569766131.db2.gz WKBKISLXSSKLSQ-UHFFFAOYSA-N 0 0 466.449 5.855 50 5 JKBARN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000100671078 569766411 /nfs/dbraw/zinc/76/64/11/569766411.db2.gz YRAMATYAJBHSPU-REWPJTCUSA-N 0 0 498.764 6.561 50 5 JKBARN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100702549 569767199 /nfs/dbraw/zinc/76/71/99/569767199.db2.gz SAAHVSKOBPLIHA-GMAHTHKFSA-N 0 0 464.319 5.908 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)c1 ZINC000100702430 569767247 /nfs/dbraw/zinc/76/72/47/569767247.db2.gz ZHDRXIUXITXOCC-UNMCSNQZSA-N 0 0 450.292 5.600 50 5 JKBARN O=[N+]([O-])c1ccc(Cl)c([C@@H]2c3cccn3CCCN2Cc2cccc(Oc3ccccc3)c2)c1 ZINC000036348434 569771016 /nfs/dbraw/zinc/77/10/16/569771016.db2.gz VRMYKOKVGBMPNI-HHHXNRCGSA-N 0 0 473.960 6.837 50 5 JKBARN O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2n(n1)[C@@H](c1ccccc1)CC(c1ccc(Cl)cc1)=N2 ZINC000100893545 569774470 /nfs/dbraw/zinc/77/44/70/569774470.db2.gz FVSLAVOEKJYXJB-VTJDKEBTSA-N 0 0 498.930 5.548 50 5 JKBARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000100951005 569777682 /nfs/dbraw/zinc/77/76/82/569777682.db2.gz UQINBBCJUOGENP-RUZDIDTESA-N 0 0 473.533 5.720 50 5 JKBARN O=c1nc(SC/C(=C\Cl)Sc2ccc([N+](=O)[O-])cc2)[nH]c2sc3c(c21)CCCC3 ZINC000036625368 569778808 /nfs/dbraw/zinc/77/88/08/569778808.db2.gz MNDGCQAIWUXEIH-UKTHLTGXSA-N 0 0 466.009 5.736 50 5 JKBARN CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)o1 ZINC000036636103 569779493 /nfs/dbraw/zinc/77/94/93/569779493.db2.gz BMQPNMDZRZVTKY-DENIHFKCSA-N 0 0 468.307 5.755 50 5 JKBARN CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)o1 ZINC000036636098 569779531 /nfs/dbraw/zinc/77/95/31/569779531.db2.gz BXTAQYXRAXXOCR-SIKLNZKXSA-N 0 0 468.307 5.755 50 5 JKBARN O=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000101019034 569779544 /nfs/dbraw/zinc/77/95/44/569779544.db2.gz RQQPPKAJDTYZLG-NRFANRHFSA-N 0 0 472.892 5.148 50 5 JKBARN O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000101019032 569779555 /nfs/dbraw/zinc/77/95/55/569779555.db2.gz RQQPPKAJDTYZLG-OAQYLSRUSA-N 0 0 472.892 5.148 50 5 JKBARN O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2 ZINC000101020483 569779677 /nfs/dbraw/zinc/77/96/77/569779677.db2.gz AIHCKNJVFMRKQY-VTJDKEBTSA-N 0 0 498.930 5.548 50 5 JKBARN O=C(Nc1nc2n(n1)[C@H](c1ccccc1)CC(c1ccccc1)=N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101019729 569779706 /nfs/dbraw/zinc/77/97/06/569779706.db2.gz UXEBEPCMWPDVDO-FQEVSTJZSA-N 0 0 472.892 5.148 50 5 JKBARN O=C(Nc1oc2ccccc2c(=O)c1-c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 ZINC000101083972 569781938 /nfs/dbraw/zinc/78/19/38/569781938.db2.gz BPCLZUYHUKELOU-UHFFFAOYSA-N 0 0 465.259 5.383 50 5 JKBARN CCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037384976 569785928 /nfs/dbraw/zinc/78/59/28/569785928.db2.gz BPYWCMTYULWKLM-UHFFFAOYSA-N 0 0 497.433 5.512 50 5 JKBARN CC(C)COc1nc(-c2ccc(F)cc2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000037384898 569785958 /nfs/dbraw/zinc/78/59/58/569785958.db2.gz CRFDLOLEOFVDAG-UHFFFAOYSA-N 0 0 475.480 5.269 50 5 JKBARN Cc1ccc(-c2nc(OCC(C)C)nn2-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000037385285 569786174 /nfs/dbraw/zinc/78/61/74/569786174.db2.gz RSYAOHPAEPJRRJ-UHFFFAOYSA-N 0 0 471.517 5.438 50 5 JKBARN O=C(Nc1sc2ccccc2c(=O)c1-c1cccc2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000101354330 569794168 /nfs/dbraw/zinc/79/41/68/569794168.db2.gz WOZWDSXMVUACEL-UHFFFAOYSA-N 0 0 452.491 6.242 50 5 JKBARN COc1ccccc1C(=O)N(c1ccc(C)cc1)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000037560838 569795766 /nfs/dbraw/zinc/79/57/66/569795766.db2.gz FPIRKNJELGMVMG-UHFFFAOYSA-N 0 0 459.546 5.223 50 5 JKBARN COc1ccccc1Nc1c2cc(NC(=O)c3ccc([N+](=O)[O-])o3)ccc2[nH+]c2c1CCCC2 ZINC000101482971 569799318 /nfs/dbraw/zinc/79/93/18/569799318.db2.gz NBUQFCZEBPCOKH-UHFFFAOYSA-N 0 0 458.474 5.619 50 5 JKBARN O=C1[C@@H]2CCCC[C@@H]2C(=O)N1c1ccc(NCCC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000101639225 569802287 /nfs/dbraw/zinc/80/22/87/569802287.db2.gz LQSIIHOHLZOGMC-PLQXJYEYSA-N 0 0 483.568 5.909 50 5 JKBARN CC(C)CN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000102096091 569809594 /nfs/dbraw/zinc/80/95/94/569809594.db2.gz MZBSTMBRBCPWRG-UHFFFAOYSA-N 0 0 462.428 5.005 50 5 JKBARN Cc1ccccc1Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000102129698 569809994 /nfs/dbraw/zinc/80/99/94/569809994.db2.gz WZIREDAQGHBEPC-UHFFFAOYSA-N 0 0 471.813 5.369 50 5 JKBARN COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000039959734 569812580 /nfs/dbraw/zinc/81/25/80/569812580.db2.gz SBNMTVGHSBTWAW-OAQYLSRUSA-N 0 0 462.556 6.144 50 5 JKBARN CSc1nnc(CCCNc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])n1C1CCCC1 ZINC000039982746 569812840 /nfs/dbraw/zinc/81/28/40/569812840.db2.gz RFHRZSPNTPHTGI-UHFFFAOYSA-N 0 0 465.579 5.299 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000102453489 569813287 /nfs/dbraw/zinc/81/32/87/569813287.db2.gz RBVRSMMSNLMQSZ-XMMPIXPASA-N 0 0 463.921 7.380 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000102453431 569813288 /nfs/dbraw/zinc/81/32/88/569813288.db2.gz YWQAJDBZRLMAKH-MUUNZHRXSA-N 0 0 481.552 6.630 50 5 JKBARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000102529266 569813843 /nfs/dbraw/zinc/81/38/43/569813843.db2.gz PZVGAAKPGLKPPG-ONOMSOESSA-N 0 0 481.552 6.863 50 5 JKBARN O=C(N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccco1)C(F)(F)F ZINC000102538421 569814108 /nfs/dbraw/zinc/81/41/08/569814108.db2.gz MRHQHQDNGKUIQB-IQMFZBJNSA-N 0 0 497.429 6.300 50 5 JKBARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000102641367 569814837 /nfs/dbraw/zinc/81/48/37/569814837.db2.gz PJIDXJPELPNMDQ-HHHXNRCGSA-N 0 0 485.540 7.057 50 5 JKBARN C[C@H](Nc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-])c1ccc2[nH]c(=O)[nH]c2c1 ZINC000040119622 569816583 /nfs/dbraw/zinc/81/65/83/569816583.db2.gz CTKVIBWVCSADTB-HNNXBMFYSA-N 0 0 467.485 5.343 50 5 JKBARN Cc1ccc(-n2c(O)c3c(c2O)[C@H](c2c4ccccc4cc4ccccc42)N(c2ccccc2)O3)cc1 ZINC000102740839 569819068 /nfs/dbraw/zinc/81/90/68/569819068.db2.gz JPCDTXWJEMQXSW-OIFRRMEBSA-N 0 0 484.555 6.353 50 5 JKBARN Cc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 ZINC000102745536 569819703 /nfs/dbraw/zinc/81/97/03/569819703.db2.gz BITHNFCOBAMDHH-BHIFYINESA-N 0 0 498.322 5.261 50 5 JKBARN CSCC[C@H](NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1nc2ccccc2[nH]1 ZINC000040157388 569821443 /nfs/dbraw/zinc/82/14/43/569821443.db2.gz GTXYZZJHGRJUDS-SFHVURJKSA-N 0 0 470.938 5.609 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1cccc(-c2ccccc2)c1 ZINC000102765499 569822897 /nfs/dbraw/zinc/82/28/97/569822897.db2.gz JRARFLXUKCVKRZ-OYUWMTPXSA-N 0 0 491.503 5.313 50 5 JKBARN Cc1ccc(C)c(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000102766707 569823053 /nfs/dbraw/zinc/82/30/53/569823053.db2.gz JUNHIBNWBCGQAK-UPVQGACJSA-N 0 0 478.346 6.216 50 5 JKBARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]3CSCN3[C@@]23C(=O)Nc2ccc(C)cc23)cc1 ZINC000102773760 569823550 /nfs/dbraw/zinc/82/35/50/569823550.db2.gz DCAZCKMMEAPQGQ-MEWSVHOLSA-N 0 0 499.592 5.030 50 5 JKBARN O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc(Nc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000102781406 569823769 /nfs/dbraw/zinc/82/37/69/569823769.db2.gz KKNKFELSTCXVDB-GOTSBHOMSA-N 0 0 471.513 5.597 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C2/CCC[C@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102828796 569824192 /nfs/dbraw/zinc/82/41/92/569824192.db2.gz MAIAMEYAADCASK-MXVWBRBISA-N 0 0 499.483 6.212 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C2/CCC[C@@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102828792 569824206 /nfs/dbraw/zinc/82/42/06/569824206.db2.gz MAIAMEYAADCASK-FGODQDRRSA-N 0 0 499.483 6.212 50 5 JKBARN COc1cccc(-c2c3[nH]c4ccc(C(F)(F)F)cc4n3c(=O)c3cc([N+](=O)[O-])ccc32)c1 ZINC000102941509 569829606 /nfs/dbraw/zinc/82/96/06/569829606.db2.gz FNIJLBDXNRRTMO-UHFFFAOYSA-N 0 0 453.376 5.537 50 5 JKBARN COc1ccc(-c2c(NC(=O)c3cccc([N+](=O)[O-])c3)oc3c4ccccc4sc3c2=O)cc1 ZINC000102971660 569830334 /nfs/dbraw/zinc/83/03/34/569830334.db2.gz QRSXGBCLSMDHCS-UHFFFAOYSA-N 0 0 472.478 5.844 50 5 JKBARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000104117365 569841248 /nfs/dbraw/zinc/84/12/48/569841248.db2.gz ZIWXBSGXXQQJRE-HHHXNRCGSA-N 0 0 485.540 6.976 50 5 JKBARN C[C@@H]1CCC[C@@H](NC(=O)c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)[C@H]1C ZINC000104793293 569846379 /nfs/dbraw/zinc/84/63/79/569846379.db2.gz WQLITHVRGHSKCO-QWQRMKEZSA-N 0 0 463.397 6.063 50 5 JKBARN O=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3)n2-c2ccccc2)c2ncccc12 ZINC000104766359 569846211 /nfs/dbraw/zinc/84/62/11/569846211.db2.gz RVYWJVIYWKCDEE-UHFFFAOYSA-N 0 0 455.499 5.454 50 5 JKBARN CN1c2ccccc2C(C)(C)/C1=C1\C=NN(C)[P@]1(=Nc1cccc([N+](=O)[O-])c1)N1CCOCC1 ZINC000104990442 569848653 /nfs/dbraw/zinc/84/86/53/569848653.db2.gz VPPXDKYTLISBFF-ICXUVVTQSA-N 0 0 480.509 5.160 50 5 JKBARN COC(=O)CN1[C@@H](c2ccc([N+](=O)[O-])cc2)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000049563696 569848773 /nfs/dbraw/zinc/84/87/73/569848773.db2.gz SRHQYJVMKSILMY-GOTSBHOMSA-N 0 0 482.334 5.046 50 5 JKBARN CN1c2ccccc2C(C)(C)/C1=C1\C=NN(C)[P@@]1(=Nc1cccc([N+](=O)[O-])c1)N1CCOCC1 ZINC000104990436 569848800 /nfs/dbraw/zinc/84/88/00/569848800.db2.gz VPPXDKYTLISBFF-VYNDZEEYSA-N 0 0 480.509 5.160 50 5 JKBARN O=[N+]([O-])c1ccc(N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@@H]3[C@H]2c2ccc(Cl)cc2)cc1 ZINC000051330310 569851896 /nfs/dbraw/zinc/85/18/96/569851896.db2.gz VDZWVYFOJVXKQV-PKODMZNJSA-N 0 0 478.379 7.703 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C2/CCC[C@@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccccc2)cc1 ZINC000051330341 569851916 /nfs/dbraw/zinc/85/19/16/569851916.db2.gz DJSUJOQACAFWHA-MHCOWZRKSA-N 0 0 454.486 6.304 50 5 JKBARN Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000105916920 569853586 /nfs/dbraw/zinc/85/35/86/569853586.db2.gz WTVJLSVGIAMVHZ-GGAORHGYSA-N 0 0 454.313 6.452 50 5 JKBARN COc1ccc(/C=C2\C[N@H+](C)C[C@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000106617431 569854337 /nfs/dbraw/zinc/85/43/37/569854337.db2.gz WGMNVNHAENLSHC-YWXACFGCSA-N 0 0 484.556 5.175 50 5 JKBARN C[C@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)C(=O)N1[C@H](C)CCC[C@@H]1C ZINC000107078254 569856224 /nfs/dbraw/zinc/85/62/24/569856224.db2.gz FCUDTFSZOAMCDU-KSZLIROESA-N 0 0 465.579 5.113 50 5 JKBARN O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(N[C@@H](Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000169704300 569871519 /nfs/dbraw/zinc/87/15/19/569871519.db2.gz NAVYTIZMNSCMAS-OYRHQHFDSA-N 0 0 467.525 5.446 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2C(=O)N1c1ccccc1 ZINC000229867605 570041637 /nfs/dbraw/zinc/04/16/37/570041637.db2.gz YAGSEIQCOXLKEW-ISJGIBHGSA-N 0 0 497.532 5.374 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000229909089 570042210 /nfs/dbraw/zinc/04/22/10/570042210.db2.gz SRLUQNQQGCXAOS-ISJGIBHGSA-N 0 0 499.910 5.453 50 5 JKBARN COc1ccc2c3ccc(OC(=O)[C@H]4CC[C@H](CNC(=O)OC(C)(C)C)CC4)c(C)c3oc(=O)c2c1 ZINC000238900793 570047572 /nfs/dbraw/zinc/04/75/72/570047572.db2.gz KBBXNFZOJQVDNU-IYARVYRRSA-N 0 0 495.572 5.500 50 5 JKBARN O=C1[C@H](c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)N[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1 ZINC000239306055 570050414 /nfs/dbraw/zinc/05/04/14/570050414.db2.gz GJIMZCRNDFWIFS-VIJSPRBVSA-N 0 0 493.519 6.025 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000239322004 570050757 /nfs/dbraw/zinc/05/07/57/570050757.db2.gz JAWFJONXBRYERJ-GGAORHGYSA-N 0 0 470.312 6.153 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000239347239 570051129 /nfs/dbraw/zinc/05/11/29/570051129.db2.gz MMUJSLQDYYSGBU-RDPSFJRHSA-N 0 0 465.893 5.508 50 5 JKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000245227247 570055219 /nfs/dbraw/zinc/05/52/19/570055219.db2.gz HXLDLGPOKADBKW-BASLNEPJSA-N 0 0 466.793 5.890 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@]3(C)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000245256129 570060250 /nfs/dbraw/zinc/06/02/50/570060250.db2.gz NYAKAOJNXFAKHP-ISKFKSNPSA-N 0 0 494.345 5.782 50 5 JKBARN CCCCCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(CCCC)[C@H]2CCC)C1=O ZINC000245325706 570064538 /nfs/dbraw/zinc/06/45/38/570064538.db2.gz HOFOZMHLVSZYLA-SQJMNOBHSA-N 0 0 472.586 5.412 50 5 JKBARN O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(N[C@H](Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000245326108 570064675 /nfs/dbraw/zinc/06/46/75/570064675.db2.gz DDIJXGZCAWPKJD-VDKIKQQVSA-N 0 0 469.541 5.670 50 5 JKBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N[C@@H](Cc4ccccc4)c4ccccc4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000245343182 570067117 /nfs/dbraw/zinc/06/71/17/570067117.db2.gz HKMIQHRDHBQZCJ-ITAOHFDISA-N 0 0 483.568 5.916 50 5 JKBARN CCCCCOc1ccc(Nc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2[N+](=O)[O-])cc1 ZINC000245343680 570067388 /nfs/dbraw/zinc/06/73/88/570067388.db2.gz WIXZLZUOPBNDOB-MTNREXPMSA-N 0 0 465.550 5.833 50 5 JKBARN C[C@@H]1CC[C@H]2C(=O)N(c3ccc(NCCC(c4ccccc4)c4ccccc4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000245343734 570067389 /nfs/dbraw/zinc/06/73/89/570067389.db2.gz YBNIUPYXOUSMLI-VANUSSGQSA-N 0 0 497.595 6.155 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@]3(C)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000248060468 570073378 /nfs/dbraw/zinc/07/33/78/570073378.db2.gz ZZSIJAYJTSXTHO-PXDATVDWSA-N 0 0 479.920 5.682 50 5 JKBARN CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000252017193 570079753 /nfs/dbraw/zinc/07/97/53/570079753.db2.gz WEWBUNOPFNABHK-UPVQGACJSA-N 0 0 478.346 6.162 50 5 JKBARN Brc1ccc(N=c2oc3ccc4ccccc4c3cc2-c2nc3ccccc3[nH]2)cc1 ZINC000252670011 570091862 /nfs/dbraw/zinc/09/18/62/570091862.db2.gz JHTNDNQEAAJZCJ-UHFFFAOYSA-N 0 0 466.338 7.124 50 5 JKBARN O=C(NC[C@H]1CC[C@H](C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc32)CC1)OCc1ccccc1 ZINC000252694556 570094789 /nfs/dbraw/zinc/09/47/89/570094789.db2.gz MFFYGKRAHKYJFV-XUTJKUGGSA-N 0 0 485.536 5.584 50 5 biogenic JKBARN Cc1c(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)ccc2c3ccccc3c(=O)oc12 ZINC000252695011 570094912 /nfs/dbraw/zinc/09/49/12/570094912.db2.gz SZVPOKLXHVAKQG-IYARVYRRSA-N 0 0 465.546 5.491 50 5 biogenic JKBARN CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc32)CC1 ZINC000252695175 570095057 /nfs/dbraw/zinc/09/50/57/570095057.db2.gz VZIGTKHTWHCUIU-QAQDUYKDSA-N 0 0 451.519 5.183 50 5 biogenic JKBARN Cn1ncc2c1nc1c3ccc(O)cc3oc1c2-c1ccc(OCCc2ccc3c(c2)CCO3)cc1 ZINC000253414310 570098531 /nfs/dbraw/zinc/09/85/31/570098531.db2.gz XBAZGUCUSWXNKL-UHFFFAOYSA-N 0 0 477.520 5.797 50 5 biogenic JKBARN CC1(C)[C@]2(c3ccccc3)[C@@H]3C[C@H](Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H]3[C@]12c1ccccc1 ZINC000253591672 570103968 /nfs/dbraw/zinc/10/39/68/570103968.db2.gz PKVJOCRCDBBKCX-IJCNKBJCSA-N 0 0 456.498 5.816 50 5 JKBARN C[C@]12CC[C@@H]3C(=CC=C4C[C@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]43C)[C@@H]1CCC2=O ZINC000253596027 570104099 /nfs/dbraw/zinc/10/40/99/570104099.db2.gz MBYUCOJPRJCSOR-GMKCPMMGSA-N 0 0 480.517 5.480 50 5 JKBARN COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000253613389 570104888 /nfs/dbraw/zinc/10/48/88/570104888.db2.gz JWDBQQBFNKFKTA-GGAORHGYSA-N 0 0 480.318 5.608 50 5 JKBARN CCOc1ccc(C(=O)c2sc3nc(C(F)(F)F)c4c(c3c2N)CCCC4)cc1[N+](=O)[O-] ZINC000257173348 570107295 /nfs/dbraw/zinc/10/72/95/570107295.db2.gz KTODXVZIGHTTFI-UHFFFAOYSA-N 0 0 465.453 5.314 50 5 JKBARN C[C@]12CCC[C@@H]1[C@H]1CC=C3C[C@@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC[C@]3(C)[C@@H]1CC2 ZINC000257347380 570152169 /nfs/dbraw/zinc/15/21/69/570152169.db2.gz GILPMOAHSFSFMF-HMUDODNISA-N 0 0 468.550 6.381 50 5 JKBARN C[C@]12CCC[C@@H]1[C@H]1CC=C3C[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC[C@]3(C)[C@@H]1CC2 ZINC000257347382 570152180 /nfs/dbraw/zinc/15/21/80/570152180.db2.gz GILPMOAHSFSFMF-WCQONYCWSA-N 0 0 468.550 6.381 50 5 JKBARN COc1cc2ccc3c(CCN(C)C(=O)C4CCCCC4)cc(OC)c(OC)c3c2cc1OC ZINC000263585031 570170810 /nfs/dbraw/zinc/17/08/10/570170810.db2.gz DINRBJDYKKDIQH-UHFFFAOYSA-N 0 0 465.590 5.609 50 5 biogenic JKBARN Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000000722548 193906658 /nfs/dbraw/zinc/90/66/58/193906658.db2.gz DWFJHDLQVZBPLR-UHFFFAOYSA-N 0 0 452.264 5.726 50 5 JKBARN Cc1ccc(C)c(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)N2CCN(c3ccccc3F)CC2)c1 ZINC000000734498 193908721 /nfs/dbraw/zinc/90/87/21/193908721.db2.gz LWEAOFFYFLDUPE-UHFFFAOYSA-N 0 0 499.546 5.166 50 5 JKBARN O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H](CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000000754195 193910683 /nfs/dbraw/zinc/91/06/83/193910683.db2.gz XWRWKLHUOGSAEB-HNNXBMFYSA-N 0 0 499.565 6.035 50 5 JKBARN COc1cccc(C(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2-c2ccccc2)c1OC ZINC000000958986 193993032 /nfs/dbraw/zinc/99/30/32/193993032.db2.gz AMFONDNJLHPICO-UHFFFAOYSA-N 0 0 491.525 5.477 50 5 JKBARN O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)N3CCCCC3)cc2Cl)c(Cl)c1 ZINC000001037952 194007333 /nfs/dbraw/zinc/00/73/33/194007333.db2.gz ROPDWHPBMRUDAV-UHFFFAOYSA-N 0 0 465.742 5.522 50 5 JKBARN CC1CCN(S(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3Cl)c(Cl)c2)CC1 ZINC000001037951 194007372 /nfs/dbraw/zinc/00/73/72/194007372.db2.gz UDNHRBMCOUYWLT-UHFFFAOYSA-N 0 0 479.769 5.768 50 5 JKBARN O=C(Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1)c1cccc(COc2ccc3c(c2)CCC3)c1 ZINC000001005681 194002096 /nfs/dbraw/zinc/00/20/96/194002096.db2.gz MAKYZKPDYAUCNC-UHFFFAOYSA-N 0 0 486.446 5.856 50 5 JKBARN CCCN1C(=O)c2ccc(C(=O)Nc3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)cc2C1=O ZINC000001074594 194017459 /nfs/dbraw/zinc/01/74/59/194017459.db2.gz DQVZZSAAXNKBAU-UHFFFAOYSA-N 0 0 461.499 5.004 50 5 JKBARN O=C(Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)c1cnn2c1nc(C1CC1)cc2C(F)F ZINC000001068981 194015648 /nfs/dbraw/zinc/01/56/48/194015648.db2.gz PXOKTFUBFOTQKS-UHFFFAOYSA-N 0 0 499.861 6.151 50 5 JKBARN COc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccccc1 ZINC000001071770 194016256 /nfs/dbraw/zinc/01/62/56/194016256.db2.gz UKIFBIAJIAAXSB-UHFFFAOYSA-N 0 0 457.280 5.197 50 5 JKBARN O=C(CN1c2ccccc2Oc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2C1=O)c1ccccc1 ZINC000001071845 194016297 /nfs/dbraw/zinc/01/62/97/194016297.db2.gz ANELZIWHBAWIEF-UHFFFAOYSA-N 0 0 466.449 6.023 50 5 JKBARN COc1cc(C(=S)N2CCCCC2)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000001072908 194016806 /nfs/dbraw/zinc/01/68/06/194016806.db2.gz LRJLIYNXIUMNDN-UHFFFAOYSA-N 0 0 465.369 5.106 50 5 JKBARN Cc1cc(OC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc2oc(=O)c3ccccc3c12 ZINC000001108122 194026170 /nfs/dbraw/zinc/02/61/70/194026170.db2.gz OXFNVRMYAUABDW-DEOSSOPVSA-N 0 0 459.498 5.111 50 5 JKBARN COc1ccc([C@@H]2[C@@H](Oc3ccc(Cl)cc3C)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000001077275 194018714 /nfs/dbraw/zinc/01/87/14/194018714.db2.gz VSKKSTHGHXWBAZ-DHIUTWEWSA-N 0 0 468.893 5.109 50 5 JKBARN O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1)c1ccc([N+](=O)[O-])cc1 ZINC000001085670 194021196 /nfs/dbraw/zinc/02/11/96/194021196.db2.gz YCZJMZJBXGAXLE-UHFFFAOYSA-N 0 0 479.448 5.440 50 5 JKBARN O=C(Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001085268 194021243 /nfs/dbraw/zinc/02/12/43/194021243.db2.gz UGTUEUXJWQQTNB-UHFFFAOYSA-N 0 0 461.861 6.013 50 5 JKBARN Cc1sc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)nc1-c1ccc(Br)cc1 ZINC000001116583 194030184 /nfs/dbraw/zinc/03/01/84/194030184.db2.gz XTWLKCHYYYSWJE-UHFFFAOYSA-N 0 0 452.717 5.695 50 5 JKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(F)cc3)cc21 ZINC000001129405 194038288 /nfs/dbraw/zinc/03/82/88/194038288.db2.gz HTOXXIRHDWQOFG-UHFFFAOYSA-N 0 0 496.472 5.027 50 5 JKBARN CCc1ccccc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1 ZINC000001124502 194035335 /nfs/dbraw/zinc/03/53/35/194035335.db2.gz QWYUSFPNEMKQFM-UHFFFAOYSA-N 0 0 473.558 5.195 50 5 JKBARN COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1 ZINC000001127760 194037255 /nfs/dbraw/zinc/03/72/55/194037255.db2.gz UMMGMCPMMGIWRB-UHFFFAOYSA-N 0 0 474.542 5.405 50 5 JKBARN CCOc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 ZINC000001144339 194046793 /nfs/dbraw/zinc/04/67/93/194046793.db2.gz MEHSBIPQXKWGKA-QGZVFWFLSA-N 0 0 489.557 5.361 50 5 JKBARN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000001146544 194048038 /nfs/dbraw/zinc/04/80/38/194048038.db2.gz UMUJEUJCGJDKBT-UHFFFAOYSA-N 0 0 499.854 5.320 50 5 JKBARN O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001132656 194040215 /nfs/dbraw/zinc/04/02/15/194040215.db2.gz VXECICKKSDLKJQ-UHFFFAOYSA-N 0 0 499.354 5.116 50 5 JKBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000001140252 194044419 /nfs/dbraw/zinc/04/44/19/194044419.db2.gz TYDGLQYMQUBYEZ-UHFFFAOYSA-N 0 0 464.347 5.240 50 5 JKBARN O=C(Nc1ccccc1C(=O)Nc1ccc(Oc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000001140982 194044618 /nfs/dbraw/zinc/04/46/18/194044618.db2.gz LXSQWLFSYQRJFO-UHFFFAOYSA-N 0 0 453.454 5.892 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000001170381 194059253 /nfs/dbraw/zinc/05/92/53/194059253.db2.gz JEXLBNAJOXSYLX-UHFFFAOYSA-N 0 0 460.486 5.184 50 5 JKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3cc(Cl)ccc3n2)cc1 ZINC000001152465 194051313 /nfs/dbraw/zinc/05/13/13/194051313.db2.gz HLPXLNLKQPIOTL-UHFFFAOYSA-N 0 0 476.872 5.512 50 5 JKBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2oc(-c3ccccc3Br)nc2c1 ZINC000001154197 194052190 /nfs/dbraw/zinc/05/21/90/194052190.db2.gz HCMWASBEGWHLRG-UHFFFAOYSA-N 0 0 468.263 5.183 50 5 JKBARN Cc1nn(C(=O)COc2ccccc2Br)c(C)c1Sc1ccccc1[N+](=O)[O-] ZINC000001158535 194053658 /nfs/dbraw/zinc/05/36/58/194053658.db2.gz BEFDJZUHRKHVDJ-UHFFFAOYSA-N 0 0 462.325 5.041 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C/[C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)o1 ZINC000001160506 194054583 /nfs/dbraw/zinc/05/45/83/194054583.db2.gz KYIKVSZEKZMCTK-RDELFYGPSA-N 0 0 459.487 5.176 50 5 JKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N1C(=O)c2cccc3cc(Br)cc(c32)C1=O ZINC000001162785 194055962 /nfs/dbraw/zinc/05/59/62/194055962.db2.gz NQEFNFKYYXQUOE-UHFFFAOYSA-N 0 0 491.301 5.114 50 5 JKBARN Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000001198109 194068186 /nfs/dbraw/zinc/06/81/86/194068186.db2.gz OUMIGKPLHICENU-UHFFFAOYSA-N 0 0 472.284 6.036 50 5 JKBARN O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000001204232 194069439 /nfs/dbraw/zinc/06/94/39/194069439.db2.gz IJLBUXAAVKJOMD-UHFFFAOYSA-N 0 0 472.682 6.071 50 5 JKBARN CCOc1ccc(C(=O)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)cc1[N+](=O)[O-] ZINC000001204208 194069545 /nfs/dbraw/zinc/06/95/45/194069545.db2.gz SMLYFHPVZULINT-UHFFFAOYSA-N 0 0 451.866 6.016 50 5 JKBARN Cc1c(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cccc1[N+](=O)[O-] ZINC000001206349 194069967 /nfs/dbraw/zinc/06/99/67/194069967.db2.gz DIYFOEZTJSKZTH-UHFFFAOYSA-N 0 0 452.264 5.726 50 5 JKBARN Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])c3)oc2c(C)c1 ZINC000001171862 194060421 /nfs/dbraw/zinc/06/04/21/194060421.db2.gz JDPTZVLBAFIBOD-UHFFFAOYSA-N 0 0 460.515 5.455 50 5 JKBARN CN(C)c1ccc(C(=O)OCC(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1 ZINC000001172399 194060972 /nfs/dbraw/zinc/06/09/72/194060972.db2.gz GHPITFAXOITHPE-UHFFFAOYSA-N 0 0 454.866 5.146 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)o1 ZINC000001187096 194064699 /nfs/dbraw/zinc/06/46/99/194064699.db2.gz PAKCOQZUUMKYSQ-UHFFFAOYSA-N 0 0 485.521 6.701 50 5 JKBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1 ZINC000001207847 194070566 /nfs/dbraw/zinc/07/05/66/194070566.db2.gz TXFZIPIXEYOTPH-UHFFFAOYSA-N 0 0 468.263 5.183 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2)c(Br)c1 ZINC000001190238 194065527 /nfs/dbraw/zinc/06/55/27/194065527.db2.gz GPAWVSMYRCHLIW-STZFKDTASA-N 0 0 480.318 5.075 50 5 JKBARN Cc1nn(C(=O)COc2ccc(Br)cc2)c(C)c1Sc1ccccc1[N+](=O)[O-] ZINC000001189232 194065595 /nfs/dbraw/zinc/06/55/95/194065595.db2.gz MFWSYOZCHNFMLO-UHFFFAOYSA-N 0 0 462.325 5.041 50 5 JKBARN Cc1cc2nc(-c3cccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3C)oc2c(C)c1 ZINC000001212683 194071819 /nfs/dbraw/zinc/07/18/19/194071819.db2.gz CKYNXXVWATWKSQ-UHFFFAOYSA-N 0 0 467.481 6.841 50 5 JKBARN O=C(Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1)c1ccc(Cl)cc1Cl ZINC000001215515 194072634 /nfs/dbraw/zinc/07/26/34/194072634.db2.gz SEAPADRHOOPWPZ-UHFFFAOYSA-N 0 0 464.692 6.060 50 5 JKBARN COc1ccc(C(=O)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2Cl)cc1[N+](=O)[O-] ZINC000001219002 194073684 /nfs/dbraw/zinc/07/36/84/194073684.db2.gz PENLRORXJGKASE-UHFFFAOYSA-N 0 0 451.866 5.934 50 5 JKBARN Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001220668 194073851 /nfs/dbraw/zinc/07/38/51/194073851.db2.gz OFETVKYXSGMQGL-UHFFFAOYSA-N 0 0 473.876 5.803 50 5 JKBARN Cc1ccc(S(=O)(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001297194 194082055 /nfs/dbraw/zinc/08/20/55/194082055.db2.gz XASCLSMCROMFAZ-JOCHJYFZSA-N 0 0 455.923 5.097 50 5 JKBARN O=C(Oc1cccc2c(OC(=O)c3cccc([N+](=O)[O-])c3)cccc12)c1cccc([N+](=O)[O-])c1 ZINC000001312615 194083583 /nfs/dbraw/zinc/08/35/83/194083583.db2.gz CCKHPQQQKKKRLK-UHFFFAOYSA-N 0 0 458.382 5.095 50 5 JKBARN O=[N+]([O-])c1cccc(CSc2nnc(-c3ccco3)n2-c2ccc(OCc3ccccc3)cc2)c1 ZINC000001324225 194085372 /nfs/dbraw/zinc/08/53/72/194085372.db2.gz MCATWINIPYAIFM-UHFFFAOYSA-N 0 0 484.537 6.307 50 5 JKBARN CC(=O)c1ccc(Oc2ccc(Cc3ncc(C(F)(F)F)cc3Cl)cc2)c([N+](=O)[O-])c1 ZINC000001394186 194114523 /nfs/dbraw/zinc/11/45/23/194114523.db2.gz DFCFBUBFFGUNBV-UHFFFAOYSA-N 0 0 450.800 6.248 50 5 JKBARN O=[N+]([O-])c1ccccc1/C=C/S(=O)(=O)N1C=Cc2ccccc2[C@H]1c1c[nH]c2ccccc21 ZINC000001504795 194126014 /nfs/dbraw/zinc/12/60/14/194126014.db2.gz BQZRQXSWXUCSMH-YVIRBKRRSA-N 0 0 457.511 5.453 50 5 JKBARN CCCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@@H]1C ZINC000001771124 194136803 /nfs/dbraw/zinc/13/68/03/194136803.db2.gz PYTSDODCSZRKGK-DWACAAAGSA-N 0 0 499.611 7.079 50 5 JKBARN Cc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc([N+](=O)[O-])cc2)CCCC4)cc1 ZINC000001754229 194134704 /nfs/dbraw/zinc/13/47/04/194134704.db2.gz CRSQGBCXSZJCPI-UHFFFAOYSA-N 0 0 463.584 5.835 50 5 JKBARN Cc1ccc([C@]2(C)CC(C)(C)N(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc32)cc1 ZINC000001789449 194140769 /nfs/dbraw/zinc/14/07/69/194140769.db2.gz HFVJXILMQFBMSH-SANMLTNESA-N 0 0 459.502 5.947 50 5 JKBARN CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(SCc5ccc([N+](=O)[O-])cc5)nnc4c23)CO1 ZINC000001842653 194149576 /nfs/dbraw/zinc/14/95/76/194149576.db2.gz KVFYHPUSSLCXLQ-NRFANRHFSA-N 0 0 487.632 5.503 50 5 JKBARN CC(C)(C)c1ccc(-c2csc3nc4c5ccccc5c(N5CCOCC5)nn4c(=O)c23)cc1 ZINC000001802686 194143086 /nfs/dbraw/zinc/14/30/86/194143086.db2.gz SOFICYNYAKPXDV-UHFFFAOYSA-N 0 0 470.598 5.259 50 5 JKBARN Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001819819 194145842 /nfs/dbraw/zinc/14/58/42/194145842.db2.gz RCMNSTSJCWDIPM-UHFFFAOYSA-N 0 0 463.005 6.972 50 5 JKBARN CCCCOc1cc2nc3c4cc(Br)ccc4n(CC)c3nc2cc1OCCCC ZINC000001822257 194146361 /nfs/dbraw/zinc/14/63/61/194146361.db2.gz LUVZIKYGZFGYBH-UHFFFAOYSA-N 0 0 470.411 6.878 50 5 JKBARN CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000001828495 194147753 /nfs/dbraw/zinc/14/77/53/194147753.db2.gz VCDQMMHHAVFHHD-ZDUSSCGKSA-N 0 0 458.967 6.794 50 5 JKBARN O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1cccc(Oc2c(Cl)cccc2[N+](=O)[O-])c1 ZINC000001838675 194149243 /nfs/dbraw/zinc/14/92/43/194149243.db2.gz DQBZXEWOWOGOSO-VWLOTQADSA-N 0 0 487.895 6.822 50 5 JKBARN O=C(COC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000001839221 194149415 /nfs/dbraw/zinc/14/94/15/194149415.db2.gz ZMIYQLZVRAOLOZ-UHFFFAOYSA-N 0 0 480.687 6.387 50 5 JKBARN COc1ccc([C@@H]2C3=C(N=C4SC=C(c5cccc([N+](=O)[O-])c5)N42)c2ccccc2CC3)cc1 ZINC000001868316 194151302 /nfs/dbraw/zinc/15/13/02/194151302.db2.gz ALXULZKESLQIBQ-AREMUKBSSA-N 0 0 467.550 6.419 50 5 JKBARN Cc1c(C(=O)COc2ccc3c(c2)occ(-c2ccc([N+](=O)[O-])cc2)c3=O)c2ccccc2n1C ZINC000001875696 194151679 /nfs/dbraw/zinc/15/16/79/194151679.db2.gz GFNSFLMYYIIENK-UHFFFAOYSA-N 0 0 468.465 5.430 50 5 JKBARN Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc([N+](=O)[O-])c1)N(c1nnc(CC(C)C)s1)C3=O ZINC000001876599 194151683 /nfs/dbraw/zinc/15/16/83/194151683.db2.gz WWYVWJQSSJBKNE-NRFANRHFSA-N 0 0 490.541 5.118 50 5 JKBARN CCOc1ccc(-c2cc(=O)c3c(C)oc(C)c3c(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000001881434 194152211 /nfs/dbraw/zinc/15/22/11/194152211.db2.gz SEOWUFNKLWVBRV-UHFFFAOYSA-N 0 0 459.454 5.603 50 5 biogenic JKBARN O=[N+]([O-])c1ccc(Oc2c(Cl)cccc2Cl)c(Cl)c1Oc1c(Cl)cccc1Cl ZINC000002161319 194157680 /nfs/dbraw/zinc/15/76/80/194157680.db2.gz LXKVABKZOZYWBR-UHFFFAOYSA-N 0 0 479.530 8.446 50 5 JKBARN CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)occ(-c1ccc([N+](=O)[O-])cc1)c2=O ZINC000002260860 194158823 /nfs/dbraw/zinc/15/88/23/194158823.db2.gz BTPJAGLGMDQWSP-OYHNWAKOSA-N 0 0 496.516 5.213 50 5 aggregator JKBARN CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)occ(-c1ccc([N+](=O)[O-])cc1)c2=O ZINC000002260859 194158884 /nfs/dbraw/zinc/15/88/84/194158884.db2.gz BTPJAGLGMDQWSP-IVZQSRNASA-N 0 0 496.516 5.213 50 5 aggregator JKBARN Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1cccnc1 ZINC000002622430 194162679 /nfs/dbraw/zinc/16/26/79/194162679.db2.gz WDZLTNSNPBVRII-OAHLLOKOSA-N 0 0 494.964 5.319 50 5 JKBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1CCc1ccccc1 ZINC000002703540 194164323 /nfs/dbraw/zinc/16/43/23/194164323.db2.gz PICPLJWGSBUBRH-QFIPXVFZSA-N 0 0 460.873 5.143 50 5 JKBARN Cc1nn(Cc2ccc(C(=O)Nc3nc(-c4ccc(OC(F)F)cc4)cs3)cc2)c(C)c1[N+](=O)[O-] ZINC000002795718 194165673 /nfs/dbraw/zinc/16/56/73/194165673.db2.gz ISTHEDMYZJTEHR-UHFFFAOYSA-N 0 0 499.499 5.434 50 5 JKBARN O=C(CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1)c1ccc2ccccc2c1 ZINC000002821623 194166032 /nfs/dbraw/zinc/16/60/32/194166032.db2.gz VFESEEGWYFGTQD-UHFFFAOYSA-N 0 0 499.573 6.585 50 5 JKBARN COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)ccc3o2)cc1Cl ZINC000002852201 194166531 /nfs/dbraw/zinc/16/65/31/194166531.db2.gz ZYBNBKJSNFPSLA-UHFFFAOYSA-N 0 0 496.932 5.500 50 5 JKBARN O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1cccc([N+](=O)[O-])c1 ZINC000002869756 194166898 /nfs/dbraw/zinc/16/68/98/194166898.db2.gz GGPGOQPYJVVKEG-UHFFFAOYSA-N 0 0 472.682 6.071 50 5 JKBARN Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cccc1[N+](=O)[O-] ZINC000002953899 194178729 /nfs/dbraw/zinc/17/87/29/194178729.db2.gz FUPUGCJCTSOEBA-UHFFFAOYSA-N 0 0 474.542 5.962 50 5 JKBARN O=C(c1ccc2c3nc4ccccc4n3c(=S)[nH]c2c1)N1CCC(Cc2ccccc2)CC1 ZINC000002959547 194181024 /nfs/dbraw/zinc/18/10/24/194181024.db2.gz STFIGXPIXZKNHW-UHFFFAOYSA-N 0 0 452.583 5.419 50 5 JKBARN O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000002929421 194173294 /nfs/dbraw/zinc/17/32/94/194173294.db2.gz ZKXCMPNIQNDYQC-LICLKQGHSA-N 0 0 473.666 5.615 50 5 JKBARN Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002950390 194177342 /nfs/dbraw/zinc/17/73/42/194177342.db2.gz NEGJHAXQMSCICH-UHFFFAOYSA-N 0 0 476.876 5.716 50 5 JKBARN Cc1nnc(Sc2nc(Nc3cccc([N+](=O)[O-])c3)nc(Nc3cc(Cl)ccc3C)n2)s1 ZINC000002950630 194177356 /nfs/dbraw/zinc/17/73/56/194177356.db2.gz VEOJYEBOVMCOEH-UHFFFAOYSA-N 0 0 486.970 5.540 50 5 JKBARN CCOC(=O)c1ccc(Cn2c3ccc(Br)cc3c3nc4cc(C)c(C)cc4nc32)o1 ZINC000002950670 194177421 /nfs/dbraw/zinc/17/74/21/194177421.db2.gz QOCSALPCOOSXBX-UHFFFAOYSA-N 0 0 478.346 5.935 50 5 JKBARN CCCCOc1ccc(-c2csc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4oc3=O)n2)cc1 ZINC000002951665 194177850 /nfs/dbraw/zinc/17/78/50/194177850.db2.gz DGOADJFQFYQJMM-UHFFFAOYSA-N 0 0 465.487 5.256 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nc3c4ccccc4nc(SCc4cccc([N+](=O)[O-])c4)n3n2)cc1 ZINC000002968955 194186614 /nfs/dbraw/zinc/18/66/14/194186614.db2.gz YBDANAWDGOWHIC-UHFFFAOYSA-N 0 0 458.459 5.053 50 5 JKBARN CCc1ccc(NC(=O)CSc2nc3ccccc3c3nc(-c4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000002969109 194186882 /nfs/dbraw/zinc/18/68/82/194186882.db2.gz FVHHPVQVBDCZLR-UHFFFAOYSA-N 0 0 484.541 5.146 50 5 JKBARN O=C(Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000002971504 194188764 /nfs/dbraw/zinc/18/87/64/194188764.db2.gz IMKDVHAFMNFEFC-UHFFFAOYSA-N 0 0 459.845 6.569 50 5 JKBARN Cc1c(C(=O)Nc2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)cccc1[N+](=O)[O-] ZINC000002972708 194189396 /nfs/dbraw/zinc/18/93/96/194189396.db2.gz DNJZUYJORUMBNS-UHFFFAOYSA-N 0 0 463.318 5.659 50 5 JKBARN Cc1c(C(=O)Nc2ccc3oc(-c4ccc(Br)cc4)nc3c2)cccc1[N+](=O)[O-] ZINC000002980074 194193052 /nfs/dbraw/zinc/19/30/52/194193052.db2.gz ZRMPYJWYZKJQET-UHFFFAOYSA-N 0 0 452.264 5.726 50 5 JKBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)C1(c2ccc(Cl)cc2)CCCC1 ZINC000003008089 194202959 /nfs/dbraw/zinc/20/29/59/194202959.db2.gz BLIZHDFACYODFI-UHFFFAOYSA-N 0 0 468.966 5.631 50 5 JKBARN Cc1cc(C(C)(C)C)cc(C)c1CSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002998002 194198349 /nfs/dbraw/zinc/19/83/49/194198349.db2.gz POIADWOVOURQGL-UHFFFAOYSA-N 0 0 456.593 5.905 50 5 JKBARN Cc1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)ccc2c3ccccc3c(=O)oc12 ZINC000002999150 194198693 /nfs/dbraw/zinc/19/86/93/194198693.db2.gz GRBYIXCVVIQGEZ-QFIPXVFZSA-N 0 0 459.498 5.426 50 5 JKBARN Cc1c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cccc1-c1nc2ccccc2s1 ZINC000003002538 194199596 /nfs/dbraw/zinc/19/95/96/194199596.db2.gz BFWIBFGOUWQFOC-UHFFFAOYSA-N 0 0 455.495 6.692 50 5 JKBARN O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(Sc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000003032465 194212964 /nfs/dbraw/zinc/21/29/64/194212964.db2.gz MJMMQNRVMSEEEE-UHFFFAOYSA-N 0 0 452.841 6.671 50 5 JKBARN COc1ccc(CNC(=O)c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)cc1 ZINC000003020186 194208493 /nfs/dbraw/zinc/20/84/93/194208493.db2.gz MICZMZSLMRCVTO-UHFFFAOYSA-N 0 0 473.348 5.447 50 5 JKBARN Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Sc4cccc(Cl)c4)c([N+](=O)[O-])c3)CC2)c1 ZINC000003020136 194208573 /nfs/dbraw/zinc/20/85/73/194208573.db2.gz YKLQTIUWIYZFGU-UHFFFAOYSA-N 0 0 482.005 5.979 50 5 JKBARN C[C@@H]1CCC[C@H](NC(=O)c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)[C@@H]1C ZINC000003021400 194208797 /nfs/dbraw/zinc/20/87/97/194208797.db2.gz WQLITHVRGHSKCO-LBTNJELSSA-N 0 0 463.397 6.063 50 5 JKBARN O=C(c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1)N1CCc2ccccc21 ZINC000003021411 194208941 /nfs/dbraw/zinc/20/89/41/194208941.db2.gz RFOQPZMAWLFERP-UHFFFAOYSA-N 0 0 455.333 5.711 50 5 JKBARN CC(C)(C)NC(=O)C[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000003096220 194225329 /nfs/dbraw/zinc/22/53/29/194225329.db2.gz RFDSLVZYNFSLJR-LJQANCHMSA-N 0 0 458.307 6.657 50 5 JKBARN O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCOc1cccc2ccccc21 ZINC000003095318 194225442 /nfs/dbraw/zinc/22/54/42/194225442.db2.gz GSSSWUNJZSJWHX-UHFFFAOYSA-N 0 0 450.438 5.054 50 5 JKBARN O=c1cc(Cl)c2cc(Oc3ccccc3)c3c(=O)cc(Cl)c4cc(Nc5ccccc5)c1c2c43 ZINC000003098870 194225705 /nfs/dbraw/zinc/22/57/05/194225705.db2.gz PQVQDWGFRIARJS-UHFFFAOYSA-N 0 0 484.338 7.585 50 5 JKBARN O=C(O[C@H](c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1sc2ccccc2c1Cl ZINC000003103098 194225910 /nfs/dbraw/zinc/22/59/10/194225910.db2.gz VVLPKUFZVJKJIT-OAHLLOKOSA-N 0 0 465.141 6.731 50 5 JKBARN O=C(N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cccc2ccccc21 ZINC000003051423 194219080 /nfs/dbraw/zinc/21/90/80/194219080.db2.gz PFNATKSEPCLXPF-GOSISDBHSA-N 0 0 497.791 5.161 50 5 JKBARN COc1cc(C2SCCS2)cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000003119983 194228393 /nfs/dbraw/zinc/22/83/93/194228393.db2.gz ZOZGBRXLFMMXDX-UHFFFAOYSA-N 0 0 496.326 6.656 50 5 JKBARN CCc1cc(Br)c(S[C@@H](CC(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2)s1 ZINC000003127877 194229112 /nfs/dbraw/zinc/22/91/12/194229112.db2.gz ACLDGTMVXJXACO-FQEVSTJZSA-N 0 0 476.417 7.088 50 5 JKBARN O=[N+]([O-])c1ccc(Sc2ccc(Oc3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000003129731 194229229 /nfs/dbraw/zinc/22/92/29/194229229.db2.gz TUHKABXNJIRDSP-UHFFFAOYSA-N 0 0 476.535 7.598 50 5 JKBARN CC1(C)C=Cc2cc(OCc3ccc([N+](=O)[O-])cc3)c(OCc3ccc([N+](=O)[O-])cc3)cc2O1 ZINC000003129006 194229304 /nfs/dbraw/zinc/22/93/04/194229304.db2.gz LPIMRUBFSKCHGZ-UHFFFAOYSA-N 0 0 462.458 5.845 50 5 JKBARN CC(C)(c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000003129930 194229339 /nfs/dbraw/zinc/22/93/39/194229339.db2.gz KQXREYWRKNCCOC-UHFFFAOYSA-N 0 0 470.481 7.414 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nnc(CSCc3ccc(Cl)cc3)n2-c2ccccc2)cc1 ZINC000003134811 194230362 /nfs/dbraw/zinc/23/03/62/194230362.db2.gz CJOIWZJPIVKGIN-UHFFFAOYSA-N 0 0 483.018 6.555 50 5 JKBARN O=C(Nc1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O ZINC000003138268 194230825 /nfs/dbraw/zinc/23/08/25/194230825.db2.gz MBCQEKVKDAUAGP-UHFFFAOYSA-N 0 0 458.213 5.274 50 5 JKBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 ZINC000003206112 194238941 /nfs/dbraw/zinc/23/89/41/194238941.db2.gz PUQQECOCLMMKOS-UHFFFAOYSA-N 0 0 499.854 5.320 50 5 JKBARN Cn1c2ccccc2c(=O)c2c3nc4ccccc4n3c(-c3ccccc3Br)nc21 ZINC000003192110 194236931 /nfs/dbraw/zinc/23/69/31/194236931.db2.gz ARFJFEYNDMBWLR-UHFFFAOYSA-N 0 0 455.315 5.317 50 5 JKBARN Cc1nn(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C)c1Sc1ccccc1[N+](=O)[O-] ZINC000003198223 194237981 /nfs/dbraw/zinc/23/79/81/194237981.db2.gz FMDPBBVYLQMDHI-UHFFFAOYSA-N 0 0 497.498 6.934 50 5 JKBARN O=C(c1c([O-])[n+](-c2ccccc2)c2nc(-c3ccccc3)n3c4ccccc4sc3c1-2)c1ccccc1 ZINC000003223899 194243458 /nfs/dbraw/zinc/24/34/58/194243458.db2.gz VLSNXWCQENHOFU-UHFFFAOYSA-O 0 0 498.587 6.583 50 5 JKBARN O=C(COC(=O)c1c2ccccc2cc2ccccc21)Nc1ccc(Br)cc1F ZINC000003235656 194247334 /nfs/dbraw/zinc/24/73/34/194247334.db2.gz DOTNCRVVWFSWMB-UHFFFAOYSA-N 0 0 452.279 5.690 50 5 JKBARN O=C1N(c2ccc(Cl)cc2)C(=O)N(c2ccc(Cl)cc2)[C@]2(C[N+](=O)[O-])CCCCCN12 ZINC000003263763 194256105 /nfs/dbraw/zinc/25/61/05/194256105.db2.gz IHPGVNNEYNKDSQ-NRFANRHFSA-N 0 0 463.321 5.409 50 5 JKBARN COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2Cc2ccccc2)cc1[N+](=O)[O-] ZINC000003272933 194258996 /nfs/dbraw/zinc/25/89/96/194258996.db2.gz NJYCARXDYYBRGG-SANMLTNESA-N 0 0 486.553 5.230 50 5 JKBARN O=C1c2ccccc2C(=CNc2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1Cl ZINC000003273768 194259450 /nfs/dbraw/zinc/25/94/50/194259450.db2.gz BFSMAJQIPRYOLT-FOWTUZBSSA-N 0 0 454.269 5.542 50 5 JKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@H](c1ccc3c(c1)OCO3)N1c3ccccc3NC(=O)C1=N2 ZINC000003309877 194276217 /nfs/dbraw/zinc/27/62/17/194276217.db2.gz KLOKIYCSXAGOLO-QHCPKHFHSA-N 0 0 494.467 5.059 50 5 JKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H](c1ccc3c(c1)OCO3)N1c3ccccc3NC(=O)C1=N2 ZINC000003309879 194276320 /nfs/dbraw/zinc/27/63/20/194276320.db2.gz KLOKIYCSXAGOLO-HSZRJFAPSA-N 0 0 494.467 5.059 50 5 JKBARN COC[C@@H](C)n1c(=O)c2ccccc2nc1SCc1cc(=O)oc2ccc3ccccc3c12 ZINC000003297178 194270796 /nfs/dbraw/zinc/27/07/96/194270796.db2.gz GCFHCCOHVSCDMQ-MRXNPFEDSA-N 0 0 458.539 5.156 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Sc1ncnc2ccccc21)c1ccccc1 ZINC000003297618 194271090 /nfs/dbraw/zinc/27/10/90/194271090.db2.gz FEAIPVUQFOBOAW-HXUWFJFHSA-N 0 0 450.907 5.664 50 5 JKBARN O=C(O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000003315724 194278477 /nfs/dbraw/zinc/27/84/77/194278477.db2.gz HGSLIVGOTAZKGK-IBGZPJMESA-N 0 0 479.703 6.092 50 5 JKBARN O=C(Nc1cc(Cl)ccc1N1CCCCCC1)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1 ZINC000003340415 194290272 /nfs/dbraw/zinc/29/02/72/194290272.db2.gz VZKLLNBSTYEYBY-UHFFFAOYSA-N 0 0 482.005 7.032 50 5 JKBARN Cn1ccnc1Sc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000003346043 194293062 /nfs/dbraw/zinc/29/30/62/194293062.db2.gz RJDPPJGGRBDTOX-QFIPXVFZSA-N 0 0 475.505 5.390 50 5 JKBARN CN(C)c1ccc([C@@H](CNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2c[nH]c3ccccc32)cc1 ZINC000003428361 194321197 /nfs/dbraw/zinc/32/11/97/194321197.db2.gz VZUUVZLAEDVNHV-USXRGHEGSA-N 0 0 454.530 5.104 50 5 JKBARN Cc1nn(Cc2ccc(C)cc2)c2sc(C(=O)OCc3cc(=O)oc4ccc5ccccc5c34)cc12 ZINC000003433028 194322860 /nfs/dbraw/zinc/32/28/60/194322860.db2.gz YESPWKLCUKLQSY-UHFFFAOYSA-N 0 0 494.572 6.380 50 5 JKBARN CCOc1ccc([N+](=O)[O-])cc1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 ZINC000003462273 194330820 /nfs/dbraw/zinc/33/08/20/194330820.db2.gz NGGJAAWGMDIJQT-QHCPKHFHSA-N 0 0 487.541 5.641 50 5 JKBARN CC[C@@H](C(=O)N(c1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cccc(C)c1)c1ccccc1 ZINC000003534320 194336185 /nfs/dbraw/zinc/33/61/85/194336185.db2.gz NRPRWCHQXKCTOK-HSZRJFAPSA-N 0 0 457.555 6.885 50 5 JKBARN O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)c2c(c1)COCO2 ZINC000003562987 194337816 /nfs/dbraw/zinc/33/78/16/194337816.db2.gz IADNFTKTSYOESM-UHFFFAOYSA-N 0 0 478.505 5.200 50 5 JKBARN CCCCN1c2ccccc2Oc2cc([N+](=O)[O-])cc(Oc3cccc(Cl)c3Cl)c2C1=O ZINC000003619079 194341504 /nfs/dbraw/zinc/34/15/04/194341504.db2.gz ZKVSQIGVKNXLBP-UHFFFAOYSA-N 0 0 473.312 7.247 50 5 JKBARN O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1 ZINC000003618076 194341507 /nfs/dbraw/zinc/34/15/07/194341507.db2.gz VZASUQUVGLHQFG-UHFFFAOYSA-N 0 0 491.475 5.321 50 5 JKBARN O=[N+]([O-])c1cc2c(c([C@@H]3OCCS3)nn2-c2ccccc2)c(Sc2ccc(Cl)cc2)c1 ZINC000003618301 194341529 /nfs/dbraw/zinc/34/15/29/194341529.db2.gz IUBYSYQSFXMSDY-JOCHJYFZSA-N 0 0 469.975 6.500 50 5 JKBARN Cc1cc(C)c(OCCNC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)c(C)c1 ZINC000003666290 194356795 /nfs/dbraw/zinc/35/67/95/194356795.db2.gz NFJUWTFTFRILRF-UHFFFAOYSA-N 0 0 488.462 6.140 50 5 JKBARN CCOC(=O)c1ccc(N[C@@H](CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(Br)cc2)cc1 ZINC000003672364 194359043 /nfs/dbraw/zinc/35/90/43/194359043.db2.gz MSZFQGBEVMMFHI-QFIPXVFZSA-N 0 0 497.345 5.960 50 5 JKBARN Cc1c(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4[N+](=O)[O-])C3=O)o2)cccc1[N+](=O)[O-] ZINC000003764437 194359826 /nfs/dbraw/zinc/35/98/26/194359826.db2.gz XGMSBMGLGWFCGB-RGVLZGJSSA-N 0 0 465.443 5.308 50 5 JKBARN O=[N+]([O-])c1ccc(-c2csc(-n3nc(-c4ccc(Br)cc4)cc3C(F)(F)F)n2)cc1 ZINC000003766619 194360247 /nfs/dbraw/zinc/36/02/47/194360247.db2.gz WQPBVWFDFULELM-UHFFFAOYSA-N 0 0 495.280 6.352 50 5 JKBARN O=C1S/C(=C/c2c(OCc3ccccc3)ccc3ccccc32)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000003769240 194360489 /nfs/dbraw/zinc/36/04/89/194360489.db2.gz VYARNQDYMAXQQR-WGOQTCKBSA-N 0 0 496.544 6.564 50 5 JKBARN O=C1S/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000003769688 194360807 /nfs/dbraw/zinc/36/08/07/194360807.db2.gz QYUUUHFZJKDOGH-LPYMAVHISA-N 0 0 464.474 5.549 50 5 JKBARN O=C1S/C(=C/c2ccccc2OCc2ccccc2F)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000003769566 194360852 /nfs/dbraw/zinc/36/08/52/194360852.db2.gz UZPZYCIPHMNTLG-LPYMAVHISA-N 0 0 464.474 5.549 50 5 JKBARN CC(=O)Nc1ccc(Nc2nc(Nc3ccccc3)c([N+](=O)[O-])c(Nc3ccccc3)n2)cc1 ZINC000003880391 194366466 /nfs/dbraw/zinc/36/64/66/194366466.db2.gz GFOWCEMYPAXSMZ-UHFFFAOYSA-N 0 0 455.478 5.574 50 5 JKBARN O=C(CSc1nc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2s1)Nc1ccccc1 ZINC000003666286 194356973 /nfs/dbraw/zinc/35/69/73/194356973.db2.gz LUMTZLIIWTXDFR-UHFFFAOYSA-N 0 0 464.528 5.188 50 5 JKBARN O=C(/C=C/c1ccccc1)Nc1ccc2nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)sc2c1 ZINC000003667015 194357244 /nfs/dbraw/zinc/35/72/44/194357244.db2.gz OQKHBOWKKBDKAB-FMIVXFBMSA-N 0 0 490.566 5.587 50 5 JKBARN O=C(Nc1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC1CCCCC1 ZINC000004014475 194369801 /nfs/dbraw/zinc/36/98/01/194369801.db2.gz ORMJXUAPAYDDNK-UHFFFAOYSA-N 0 0 453.282 5.807 50 5 JKBARN O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000004083436 194376190 /nfs/dbraw/zinc/37/61/90/194376190.db2.gz UPSZRFHPTNBIOY-UHFFFAOYSA-N 0 0 469.872 5.444 50 5 JKBARN O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000004109883 194379015 /nfs/dbraw/zinc/37/90/15/194379015.db2.gz QNLFDLOBWMEZOP-UHFFFAOYSA-N 0 0 459.424 6.116 50 5 JKBARN O=[N+]([O-])c1ccc(Oc2c(Br)cc(Br)cc2Br)c(Cl)c1 ZINC000004181875 194383264 /nfs/dbraw/zinc/38/32/64/194383264.db2.gz ALIKDXUCUVAHFE-UHFFFAOYSA-N 0 0 486.341 6.328 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C/S(=O)(=O)N2C=Cc3ccccc3[C@@H]2c2c[nH]c3ccccc32)cc1 ZINC000004427755 194389821 /nfs/dbraw/zinc/38/98/21/194389821.db2.gz QSNWOOJBMWJETN-SXKZTFQGSA-N 0 0 457.511 5.453 50 5 JKBARN O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000004511068 194391251 /nfs/dbraw/zinc/39/12/51/194391251.db2.gz CNYHZHNNXLVVRM-UHFFFAOYSA-N 0 0 474.351 5.026 50 5 JKBARN O=C1c2ccccc2C2=CCc3c4c5c(ccc6c5[C@@H](C=C4)c4ccccc4C6=O)c4ccc1c2c43 ZINC000004583941 194392626 /nfs/dbraw/zinc/39/26/26/194392626.db2.gz WPXUFXCDHQHXEO-IBGZPJMESA-N 0 0 458.516 7.228 50 5 JKBARN COc1cc(Cn2c3nc4ccccc4nc3c3cccc(C)c32)ccc1OCc1ccccc1 ZINC000006148191 194415602 /nfs/dbraw/zinc/41/56/02/194415602.db2.gz QLWXZLAPGIXEPW-UHFFFAOYSA-N 0 0 459.549 6.682 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2[C@@H]3C(c4ccc(Br)cc4)=Nc4ccc([N+](=O)[O-])cc4N23)cc1 ZINC000008398038 194441096 /nfs/dbraw/zinc/44/10/96/194441096.db2.gz ILALARCXWHALIM-JBAPTLGWSA-N 0 0 465.263 5.330 50 5 JKBARN O=c1c2ccccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000008435191 194446445 /nfs/dbraw/zinc/44/64/45/194446445.db2.gz DGQOEYIKXINUQM-DHZHZOJOSA-N 0 0 482.374 5.391 50 5 JKBARN O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000009089766 194524478 /nfs/dbraw/zinc/52/44/78/194524478.db2.gz YSBCTPLDNABVNF-UHFFFAOYSA-N 0 0 452.879 5.183 50 5 JKBARN CCCCC(=O)Oc1cn(-c2ccc(OCC)cc2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009124309 194547577 /nfs/dbraw/zinc/54/75/77/194547577.db2.gz ABECCGSBZBDXIU-UHFFFAOYSA-N 0 0 484.600 6.663 50 5 JKBARN CCCCC(=O)Oc1cn(-c2cccc(Cl)c2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009124496 194547820 /nfs/dbraw/zinc/54/78/20/194547820.db2.gz ZPUKGFFKQGCWRN-UHFFFAOYSA-N 0 0 474.992 6.918 50 5 JKBARN COc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)n2C2CCCCC2)cc1 ZINC000009129387 194558582 /nfs/dbraw/zinc/55/85/82/194558582.db2.gz RGTVJXJAQFFGDY-UHFFFAOYSA-N 0 0 482.562 5.526 50 5 JKBARN CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccc(Cl)cc1Cl ZINC000009136265 194562622 /nfs/dbraw/zinc/56/26/22/194562622.db2.gz MREPTTOVDTYAMV-UHFFFAOYSA-N 0 0 466.350 5.219 50 5 JKBARN O=C(COc1ccc([N+](=O)[O-])c2cccnc12)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000009141027 194564680 /nfs/dbraw/zinc/56/46/80/194564680.db2.gz HXCGNQBDTNYVEH-HXUWFJFHSA-N 0 0 476.876 5.146 50 5 JKBARN CN1c2ccc([N+](=O)[O-])cc2C(C)(C)[C@@]12C=Cc1cc(Br)cc(Br)c1O2 ZINC000009144828 194566117 /nfs/dbraw/zinc/56/61/17/194566117.db2.gz ZKNOJBSTPCTHGJ-IBGZPJMESA-N 0 0 480.156 5.649 50 5 JKBARN CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OCC)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000009226815 194614017 /nfs/dbraw/zinc/61/40/17/194614017.db2.gz CRGAXVVJVYTZRS-UHFFFAOYSA-N 0 0 473.533 5.631 50 5 JKBARN O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)cc1 ZINC000009252465 194635757 /nfs/dbraw/zinc/63/57/57/194635757.db2.gz OLEMKVZVLRKCQI-UHFFFAOYSA-N 0 0 465.918 5.896 50 5 JKBARN Nc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccn2c1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000009316862 194688076 /nfs/dbraw/zinc/68/80/76/194688076.db2.gz RNWJFZFAKJBPEG-UHFFFAOYSA-N 0 0 469.284 5.220 50 5 JKBARN Cc1ccc(-c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)c3cc(Br)cc(C)c3n2)cc1 ZINC000009371749 194720166 /nfs/dbraw/zinc/72/01/66/194720166.db2.gz ZJUYBHVAZOSCRI-UHFFFAOYSA-N 0 0 476.330 6.442 50 5 JKBARN Cc1cc2nnc(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)n2c2ccccc12 ZINC000009376373 194722525 /nfs/dbraw/zinc/72/25/25/194722525.db2.gz GHUFRIVIUBEMLI-LBPRGKRZSA-N 0 0 475.452 5.237 50 5 JKBARN O=C(COC(=O)c1ccc(Cl)cc1Cl)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009425911 194767684 /nfs/dbraw/zinc/76/76/84/194767684.db2.gz XTMGQYKFIQIKGP-UHFFFAOYSA-N 0 0 474.252 5.161 50 5 JKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccccc3Cl)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009601721 194804264 /nfs/dbraw/zinc/80/42/64/194804264.db2.gz JSNPFLYQYBNJTP-SFHVURJKSA-N 0 0 464.953 5.384 50 5 JKBARN Cc1ccc(-n2c(SCC(=O)c3ccc(C)c([N+](=O)[O-])c3)nnc2-c2ccncc2)cc1C ZINC000009671040 194873333 /nfs/dbraw/zinc/87/33/33/194873333.db2.gz NCOCQCNUZBORGN-UHFFFAOYSA-N 0 0 459.531 5.138 50 5 JKBARN CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)c4ccccc4)c3)CC2)cc1 ZINC000009720463 194917005 /nfs/dbraw/zinc/91/70/05/194917005.db2.gz PGDVSQAGAUXSIN-OAQYLSRUSA-N 0 0 472.589 5.854 50 5 JKBARN O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC000009721010 194917445 /nfs/dbraw/zinc/91/74/45/194917445.db2.gz DVKOMOZUAUDHJO-QHHAFSJGSA-N 0 0 474.266 5.282 50 5 JKBARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2F)cc1COc1ccc([N+](=O)[O-])cc1 ZINC000009763832 194949464 /nfs/dbraw/zinc/94/94/64/194949464.db2.gz WDPLHCSPWJAVMA-HHHXNRCGSA-N 0 0 499.498 6.093 50 5 JKBARN CCC(C)(C)c1ccc(OCCCc2nc(-c3cccc([N+](=O)[O-])c3)no2)c(C(C)(C)CC)c1 ZINC000009850727 194994663 /nfs/dbraw/zinc/99/46/63/194994663.db2.gz GEURJFWBBSAZFH-UHFFFAOYSA-N 0 0 465.594 7.032 50 5 JKBARN COc1cc(OC)c(NC(=O)CCCn2c3ccccc3c(=O)c3ccccc32)cc1Cl ZINC000009861325 195001831 /nfs/dbraw/zinc/00/18/31/195001831.db2.gz YDZQEELVXJNCLN-UHFFFAOYSA-N 0 0 450.922 5.244 50 5 JKBARN Cc1ccc2c(c1)c(=O)c1ccccc1n2CC(=O)Nc1c(F)cc(F)cc1Br ZINC000009861302 195001883 /nfs/dbraw/zinc/00/18/83/195001883.db2.gz QHNYLKCXXVJNGO-UHFFFAOYSA-N 0 0 457.274 5.143 50 5 JKBARN COc1cc(-c2nnc3ccc4ccccc4n32)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000009892699 195016634 /nfs/dbraw/zinc/01/66/34/195016634.db2.gz IAJDFDBOFHBUDL-UHFFFAOYSA-N 0 0 457.402 5.167 50 5 JKBARN COc1cc(C(=O)N2c3ccccc3NC(=O)C[C@@H]2C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000009885234 195014385 /nfs/dbraw/zinc/01/43/85/195014385.db2.gz AKDLPJBQVNWSTG-AWEZNQCLSA-N 0 0 481.892 5.427 50 5 JKBARN CCc1ccc(CNc2nc(NCc3ccc(CC)cc3)n(C(=O)c3ccccc3[N+](=O)[O-])n2)cc1 ZINC000009948624 195031374 /nfs/dbraw/zinc/03/13/74/195031374.db2.gz DHKKOTOAQAJOGM-UHFFFAOYSA-N 0 0 484.560 5.224 50 5 JKBARN COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)CCCC2)cc1 ZINC000009948903 195031880 /nfs/dbraw/zinc/03/18/80/195031880.db2.gz GISZUEKCZOILRC-UHFFFAOYSA-N 0 0 473.529 5.615 50 5 JKBARN Cc1ccc(NC(=O)[C@@H](OC(=O)/C=C/c2cccc(C(F)(F)F)c2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012616869 195055153 /nfs/dbraw/zinc/05/51/53/195055153.db2.gz VLNMSDAZRAEXQZ-BWSGXRDBSA-N 0 0 484.430 5.858 50 5 JKBARN O=c1[nH]c2cc(S(=O)(=O)N3CCCCC3)cc3ccc4nc(-c5ccccc5Cl)cc1c4c32 ZINC000012616933 195055244 /nfs/dbraw/zinc/05/52/44/195055244.db2.gz MRVTZXJITLPXSD-UHFFFAOYSA-N 0 0 477.973 5.162 50 5 JKBARN COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)nc3ccccc32)cc1 ZINC000012622019 195057303 /nfs/dbraw/zinc/05/73/03/195057303.db2.gz FDMDXQDFVGAPRA-CQSZACIVSA-N 0 0 482.949 5.715 50 5 JKBARN O=C(O[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)c1ccc([N+](=O)[O-])o1 ZINC000012624351 195058914 /nfs/dbraw/zinc/05/89/14/195058914.db2.gz LPSPSZHMVHQEMR-QGZVFWFLSA-N 0 0 468.771 5.397 50 5 JKBARN CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)Nc3ccccc3[N+](=O)[O-])c3ccccc3n2)c1 ZINC000012650091 195075456 /nfs/dbraw/zinc/07/54/56/195075456.db2.gz FEXHCVJDTQRSRZ-UHFFFAOYSA-N 0 0 486.553 5.724 50 5 JKBARN CCN(C(=O)COC(=O)c1ccc(N2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])c1)c1cccc2ccccc21 ZINC000012632748 195064772 /nfs/dbraw/zinc/06/47/72/195064772.db2.gz WCRHSLAOFFGUGR-WOJBJXKFSA-N 0 0 489.572 5.440 50 5 JKBARN C[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)c3ccc(C4CCCCC4)cc3)cc2[N+](=O)[O-])C1 ZINC000012660344 195080173 /nfs/dbraw/zinc/08/01/73/195080173.db2.gz LEZAINMZBDRYKA-PMACEKPBSA-N 0 0 478.589 6.165 50 5 JKBARN Cc1ccc(NC(=O)[C@H](Sc2nnc(N3CCCCC3)n2C2CC2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012698182 195090816 /nfs/dbraw/zinc/09/08/16/195090816.db2.gz BHMDQFQZCIRMSC-JOCHJYFZSA-N 0 0 492.605 5.292 50 5 JKBARN COc1cc(/C=C/C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c([N+](=O)[O-])cc1OC(F)F ZINC000012756529 195108603 /nfs/dbraw/zinc/10/86/03/195108603.db2.gz LXPZRZLIKMMUEY-XVJNWHFHSA-N 0 0 475.473 5.191 50 5 JKBARN CC(=O)N(c1nc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)cs1)c1ccc(F)cc1F ZINC000012815526 195146575 /nfs/dbraw/zinc/14/65/75/195146575.db2.gz FPZAKPRTBCBJML-XVNBXDOJSA-N 0 0 458.471 5.794 50 5 JKBARN CCOc1cc(C(=O)Nc2cc([N+](=O)[O-])cc3oc(-c4ccccc4)cc32)cc(OCC)c1OCC ZINC000012844940 195151643 /nfs/dbraw/zinc/15/16/43/195151643.db2.gz RAPSFUWHAGWSDN-UHFFFAOYSA-N 0 0 490.512 6.456 50 5 JKBARN CCOc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1 ZINC000012844843 195151698 /nfs/dbraw/zinc/15/16/98/195151698.db2.gz DOTFWGNERDSRHW-ZDUSSCGKSA-N 0 0 492.479 5.589 50 5 JKBARN Cc1cccc(Oc2cc(NC(=O)c3cc(-c4ccccc4)nc4ccccc43)cc([N+](=O)[O-])c2)c1 ZINC000012849477 195154011 /nfs/dbraw/zinc/15/40/11/195154011.db2.gz PSEWGDZVCOCBTL-UHFFFAOYSA-N 0 0 475.504 7.163 50 5 JKBARN Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000012855897 195157615 /nfs/dbraw/zinc/15/76/15/195157615.db2.gz FFGXABQJBAYEJN-UHFFFAOYSA-N 0 0 462.918 6.567 50 5 JKBARN O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012856210 195157634 /nfs/dbraw/zinc/15/76/34/195157634.db2.gz FNUYLKDIGSUWFK-UHFFFAOYSA-N 0 0 453.882 5.129 50 5 JKBARN O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000020611569 195185217 /nfs/dbraw/zinc/18/52/17/195185217.db2.gz YNTSVWKXCXWWDF-UHFFFAOYSA-N 0 0 496.770 5.314 50 5 JKBARN O=C(Nc1nccs1)c1cc2cc([N+](=O)[O-])ccc2o/c1=N\c1ccc(Br)cc1 ZINC000020616599 195188362 /nfs/dbraw/zinc/18/83/62/195188362.db2.gz UKYVAHACXOMEAH-PYCFMQQDSA-N 0 0 471.292 5.045 50 5 JKBARN Cc1ncc(CO)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)/c(=N/c3ccc([N+](=O)[O-])cc3)oc12 ZINC000020617292 195189198 /nfs/dbraw/zinc/18/91/98/195189198.db2.gz YVMICRNDXCWBLJ-WMMMYUQOSA-N 0 0 498.417 5.040 50 5 JKBARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)Nc1cc(C(F)(F)F)ccc1Cl ZINC000020618210 195189915 /nfs/dbraw/zinc/18/99/15/195189915.db2.gz VUTYPFYWWMODEQ-UHFFFAOYSA-N 0 0 486.906 6.439 50 5 JKBARN Cc1cc(C)cc(N2C(=O)/C(=C/C=C\c3ccccc3)S(=O)(=O)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000020662755 195196443 /nfs/dbraw/zinc/19/64/43/195196443.db2.gz NDIQPUHXXCTKMD-GNECQXQHSA-N 0 0 474.538 5.269 50 5 JKBARN COc1ccccc1N1CCN(C(=O)c2ccc(Sc3ccccc3Cl)c([N+](=O)[O-])c2)CC1 ZINC000020664089 195197327 /nfs/dbraw/zinc/19/73/27/195197327.db2.gz UCHVMILXRLZSIF-UHFFFAOYSA-N 0 0 483.977 5.370 50 5 JKBARN Cc1ccc(C)c(N2CCN(c3ccc(C(=O)Nc4cc(F)cc(F)c4)cc3[N+](=O)[O-])CC2)c1 ZINC000020664612 195197721 /nfs/dbraw/zinc/19/77/21/195197721.db2.gz OYKZLRKVWHWQKV-UHFFFAOYSA-N 0 0 466.488 5.069 50 5 JKBARN Cc1cccc(N2CCN(c3ccc(C(=O)Nc4cc(F)cc(F)c4)cc3[N+](=O)[O-])CC2)c1C ZINC000020664621 195197868 /nfs/dbraw/zinc/19/78/68/195197868.db2.gz RVWDRLYKYCRVCB-UHFFFAOYSA-N 0 0 466.488 5.069 50 5 JKBARN CCn1c(SCC(=O)c2cc([N+](=O)[O-])ccc2Br)nnc1-c1ccc(Cl)cc1 ZINC000020847238 195229957 /nfs/dbraw/zinc/22/99/57/195229957.db2.gz UGZDOIFJZIFYJJ-UHFFFAOYSA-N 0 0 481.759 5.264 50 5 JKBARN O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1cc([N+](=O)[O-])ccc1Br ZINC000020847235 195230152 /nfs/dbraw/zinc/23/01/52/195230152.db2.gz WMFSUTUJDJKXCY-UHFFFAOYSA-N 0 0 454.689 5.036 50 5 JKBARN O=C1[C@@H]2CCCC[C@@H]2C(=O)N1c1ccc(N(CCc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000020738633 195213873 /nfs/dbraw/zinc/21/38/73/195213873.db2.gz MELCDGKOGWOLDL-PLQXJYEYSA-N 0 0 483.568 5.524 50 5 JKBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(NCCC(c4ccccc4)c4ccccc4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000020739677 195214268 /nfs/dbraw/zinc/21/42/68/195214268.db2.gz YBNIUPYXOUSMLI-RFLWCCGPSA-N 0 0 497.595 6.155 50 5 JKBARN CC(=O)N1N=C(c2ccccc2OCc2cccc(Br)c2)O[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000021091205 195274413 /nfs/dbraw/zinc/27/44/13/195274413.db2.gz LUFQDWXKKSRPAU-QHCPKHFHSA-N 0 0 496.317 5.175 50 5 JKBARN CC(=O)N1N=C(c2ccccc2OCc2ccc(Br)cc2)O[C@H]1c1ccccc1[N+](=O)[O-] ZINC000021092081 195274772 /nfs/dbraw/zinc/27/47/72/195274772.db2.gz JIZWEYFICOKENT-QHCPKHFHSA-N 0 0 496.317 5.175 50 5 JKBARN COc1ccc(Br)cc1[C@@H]1OC(c2c3ccccc3cc3ccccc32)=NN1C(C)=O ZINC000021093205 195275066 /nfs/dbraw/zinc/27/50/66/195275066.db2.gz WNCDPFRDPDCVKX-VWLOTQADSA-N 0 0 475.342 6.003 50 5 JKBARN O=[N+]([O-])c1ccccc1Sc1sc2ncnc(N3CCOCC3)c2c1-c1ccccc1 ZINC000021487126 195303070 /nfs/dbraw/zinc/30/30/70/195303070.db2.gz AVQIOWRYCULHCV-UHFFFAOYSA-N 0 0 450.545 5.254 50 5 JKBARN C[C@H](c1ccccc1)N(CCc1nc(-c2cccc(Cl)c2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000096275992 130012944 /nfs/dbraw/zinc/01/29/44/130012944.db2.gz GFHRZDLYZTXOMM-QGZVFWFLSA-N 0 0 476.920 5.744 50 5 JKBARN C[C@@H](c1ccccc1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)CCc1ccccc1 ZINC000096277836 130019022 /nfs/dbraw/zinc/01/90/22/130019022.db2.gz HZLRXECFYZRKLM-FQEVSTJZSA-N 0 0 470.529 5.410 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1Cl)N1CCCC1 ZINC000096278014 130019305 /nfs/dbraw/zinc/01/93/05/130019305.db2.gz UHQXPLMUYPHYPE-QHCPKHFHSA-N 0 0 487.987 6.396 50 5 JKBARN Cc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2CN(Cc2ccc([N+](=O)[O-])cc2)CC3)cc1 ZINC000096281832 130028816 /nfs/dbraw/zinc/02/88/16/130028816.db2.gz LCLBHPSGBFWVQA-UHFFFAOYSA-N 0 0 473.577 5.280 50 5 JKBARN O=C(C[C@H](c1c[nH]c2cc(-c3ccccn3)ccc21)c1cccc([N+](=O)[O-])c1)Nc1ccccc1 ZINC000096287385 130030662 /nfs/dbraw/zinc/03/06/62/130030662.db2.gz FNJHHHQDGULTOU-DEOSSOPVSA-N 0 0 462.509 6.299 50 5 JKBARN CC(C)CC(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000096288333 130031937 /nfs/dbraw/zinc/03/19/37/130031937.db2.gz WPOMNBRRESYCQO-UHFFFAOYSA-N 0 0 497.599 5.267 50 5 JKBARN O=C(C[C@@H](c1c[nH]c2cc(-c3ccccn3)ccc21)c1cccc([N+](=O)[O-])c1)NCc1ccncc1 ZINC000096290570 130040410 /nfs/dbraw/zinc/04/04/10/130040410.db2.gz RPGRRXZVGXTJBP-XMMPIXPASA-N 0 0 477.524 5.372 50 5 JKBARN O=C(CCc1c(-c2ccccc2)nc2ccc(-c3cccc([N+](=O)[O-])c3)cn21)Nc1cccc(F)c1 ZINC000096292255 130044477 /nfs/dbraw/zinc/04/44/77/130044477.db2.gz NGNZGRMBBKUTRP-UHFFFAOYSA-N 0 0 480.499 6.287 50 5 JKBARN O=C(CCc1c(-c2ccccc2)nc2ccc(-c3cccc([N+](=O)[O-])c3)cn21)Nc1ccc(F)cc1 ZINC000096292677 130045619 /nfs/dbraw/zinc/04/56/19/130045619.db2.gz HXNFJAWWZCLRIZ-UHFFFAOYSA-N 0 0 480.499 6.287 50 5 JKBARN O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1 ZINC000096292811 130045928 /nfs/dbraw/zinc/04/59/28/130045928.db2.gz RHSWCOAIUNVROH-QGZVFWFLSA-N 0 0 487.865 6.909 50 5 JKBARN Cc1ccc(-c2noc(CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](C)c3ccccc3)n2)cc1 ZINC000096293054 130046707 /nfs/dbraw/zinc/04/67/07/130046707.db2.gz VJESNPHYKLNILQ-LJQANCHMSA-N 0 0 456.502 5.399 50 5 JKBARN Cc1ccc(NC(=O)CCc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)cc1 ZINC000096294432 130049645 /nfs/dbraw/zinc/04/96/45/130049645.db2.gz RCHMLQNUYSYKEV-UHFFFAOYSA-N 0 0 476.536 6.456 50 5 JKBARN O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(Nc2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000102785439 130301996 /nfs/dbraw/zinc/30/19/96/130301996.db2.gz APVVTXJHBDKJKL-VXKWHMMOSA-N 0 0 455.470 5.586 50 5 JKBARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102788401 130304156 /nfs/dbraw/zinc/30/41/56/130304156.db2.gz IZQAUHOWKOHMIF-GDJIYFAZSA-N 0 0 485.515 6.694 50 5 JKBARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000102788368 130304268 /nfs/dbraw/zinc/30/42/68/130304268.db2.gz ZNDHOGAOENUSEB-HHHXNRCGSA-N 0 0 485.540 7.057 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2nc(-c3cccnc3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21 ZINC000013370147 518202171 /nfs/dbraw/zinc/20/21/71/518202171.db2.gz UOQUPJCWOFQMDO-YADHBBJMSA-N 0 0 472.549 5.127 50 5 biogenic JKBARN CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccccc2Cl)cc1 ZINC000027522271 519014513 /nfs/dbraw/zinc/01/45/13/519014513.db2.gz FUDLKUPHWNATSU-KQWNVCNZSA-N 0 0 477.948 5.955 50 5 JKBARN CC(C)(C)c1ccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1 ZINC000008854678 519025234 /nfs/dbraw/zinc/02/52/34/519025234.db2.gz HJCANLHSJXNDHQ-JWGURIENSA-N 0 0 470.481 5.456 50 5 JKBARN CC(C)(CCOC(=O)c1cc2ccccc2oc1=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000008626663 519226387 /nfs/dbraw/zinc/22/63/87/519226387.db2.gz ATJBRJBZUFDHAF-UHFFFAOYSA-N 0 0 464.396 5.158 50 5 JKBARN CC(C)NC(=O)CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(C(F)(F)F)c1 ZINC000044087831 519709497 /nfs/dbraw/zinc/70/94/97/519709497.db2.gz UQLLEVLJICCKDY-UHFFFAOYSA-N 0 0 464.469 5.083 50 5 JKBARN CC(C)OC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002109785 519751937 /nfs/dbraw/zinc/75/19/37/519751937.db2.gz PLJBAZUZDPDWHP-UHFFFAOYSA-N 0 0 460.511 6.294 50 5 JKBARN CC(C)Oc1cc(NC(=O)c2sccc2Oc2ccc([N+](=O)[O-])cc2)c(Cl)cc1Cl ZINC000008855317 519777967 /nfs/dbraw/zinc/77/79/67/519777967.db2.gz HSLKEKCFNIKVPI-UHFFFAOYSA-N 0 0 467.330 6.795 50 5 JKBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)c1=O ZINC000002441973 519900780 /nfs/dbraw/zinc/90/07/80/519900780.db2.gz VZJYWXAIWLLLJX-UHFFFAOYSA-N 0 0 481.478 5.037 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OCC)cc2)c1=O ZINC000008871136 520139088 /nfs/dbraw/zinc/13/90/88/520139088.db2.gz CZFXNQBUHOZVOS-UHFFFAOYSA-N 0 0 483.572 5.349 50 5 JKBARN CCCOc1ccc(CN(CCC)C(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1OC ZINC000024865466 520345354 /nfs/dbraw/zinc/34/53/54/520345354.db2.gz NGCMRUHAKJPYFU-UHFFFAOYSA-N 0 0 472.585 5.391 50 5 JKBARN CCCSc1nnc2c(n1)O[C@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccccc1-2 ZINC000002913233 520571772 /nfs/dbraw/zinc/57/17/72/520571772.db2.gz IEDPQDFKWVHHOL-OAQYLSRUSA-N 0 0 461.503 5.712 50 5 JKBARN CCOc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000016158151 520630838 /nfs/dbraw/zinc/63/08/38/520630838.db2.gz LTIDNBLKKWQJAC-WQRHYEAKSA-N 0 0 484.917 5.632 50 5 JKBARN CCOc1ccc(-c2cc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)n[nH]2)cc1 ZINC000033327021 520804444 /nfs/dbraw/zinc/80/44/44/520804444.db2.gz ZOKPKWDTWIMDAI-UHFFFAOYSA-N 0 0 477.500 5.589 50 5 JKBARN CCOc1ccc(-c2c3ccccc3c(-c3ccc(OCC)cc3)c3cc(Cl)ccc32)cc1 ZINC000002556436 520804663 /nfs/dbraw/zinc/80/46/63/520804663.db2.gz RFVZBUUPBPFZMH-UHFFFAOYSA-N 0 0 452.981 8.778 50 5 JKBARN CCOC(=O)CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(C(F)(F)F)c1 ZINC000044087815 520812851 /nfs/dbraw/zinc/81/28/51/520812851.db2.gz UNQDWHBHGYGXRW-UHFFFAOYSA-N 0 0 451.426 5.122 50 5 JKBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2nc(CC)n([C@H](C)c2ccccc2)c3=O)cc1 ZINC000002315246 520837633 /nfs/dbraw/zinc/83/76/33/520837633.db2.gz GZEDFTAWWFKIQM-LJQANCHMSA-N 0 0 489.579 5.854 50 5 JKBARN CCC[C@H]1Oc2ccc([N+](=O)[O-])cc2[C@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 ZINC000012419491 521255675 /nfs/dbraw/zinc/25/56/75/521255675.db2.gz WUKIAZWOZZWQRN-FQLXRVMXSA-N 0 0 478.548 6.941 50 5 JKBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(CC)n(C[C@@H]2CCCO2)c3=O)cc1 ZINC000006150859 521264322 /nfs/dbraw/zinc/26/43/22/521264322.db2.gz UVYUFBAVSMSEKZ-NRFANRHFSA-N 0 0 481.600 5.368 50 5 JKBARN CCCCc1ccc(-n2c3ncn(Cc4ccc(C)cc4)c(=O)c3c3nc4ccccc4nc32)cc1 ZINC000002249491 521264570 /nfs/dbraw/zinc/26/45/70/521264570.db2.gz VJESZQZQWHAIPX-UHFFFAOYSA-N 0 0 473.580 5.983 50 5 JKBARN CCCCc1ccc(-n2c3ncn(Cc4ccccc4Cl)c(=O)c3c3nc4ccccc4nc32)cc1 ZINC000002256329 521264817 /nfs/dbraw/zinc/26/48/17/521264817.db2.gz NRHOZDQOEZXCPB-UHFFFAOYSA-N 0 0 493.998 6.328 50 5 JKBARN CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc21 ZINC000013375918 521394251 /nfs/dbraw/zinc/39/42/51/521394251.db2.gz JVKKJEROJZKEGQ-UHFFFAOYSA-N 0 0 489.440 5.151 50 5 JKBARN CCOc1ccccc1-c1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c2cc(Cl)ccc2n1 ZINC000016392729 521439296 /nfs/dbraw/zinc/43/92/96/521439296.db2.gz HEENYKMMYGECSM-UHFFFAOYSA-N 0 0 477.904 6.123 50 5 JKBARN CCCN(CC(=O)N(Cc1cccs1)Cc1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000033663966 521533735 /nfs/dbraw/zinc/53/37/35/521533735.db2.gz JVUWYZOZIPIZMZ-NTCAYCPXSA-N 0 0 477.586 5.137 50 5 JKBARN CCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(C(F)(F)F)c2)c1=O ZINC000002244840 521622572 /nfs/dbraw/zinc/62/25/72/521622572.db2.gz XEOJHEMYYAJLMK-UHFFFAOYSA-N 0 0 471.870 5.674 50 5 JKBARN COc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OCc1ccccc1[N+](=O)[O-] ZINC000016192817 521977302 /nfs/dbraw/zinc/97/73/02/521977302.db2.gz WFRCIWCYIVLVLS-NVNXTCNLSA-N 0 0 481.349 5.274 50 5 JKBARN COc1cc(Br)cc2c1O[C@@H](c1ccc([N+](=O)[O-])cc1)N1N=C(c3ccccc3)C[C@@H]21 ZINC000036352211 522027135 /nfs/dbraw/zinc/02/71/35/522027135.db2.gz GHEDQIIDYIJEBV-REWPJTCUSA-N 0 0 480.318 5.608 50 5 JKBARN CC[C@@H](C)c1ccc(NC(=S)Nc2cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c2)cc1 ZINC000002853010 522427726 /nfs/dbraw/zinc/42/77/26/522427726.db2.gz DMEZDPNDQLVFPU-GFCCVEGCSA-N 0 0 459.465 6.196 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c(=O)n1C1CCCCC1 ZINC000002302447 522468019 /nfs/dbraw/zinc/46/80/19/522468019.db2.gz MLJLQFNUYGJBRI-UHFFFAOYSA-N 0 0 471.992 6.064 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c(=O)n1[C@H](C)c1ccccc1 ZINC000002240208 522469537 /nfs/dbraw/zinc/46/95/37/522469537.db2.gz XOZFHSGVXIYLAG-LJQANCHMSA-N 0 0 489.579 5.523 50 5 JKBARN COc1cc(CNc2ccc(Cl)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000002845798 522492782 /nfs/dbraw/zinc/49/27/82/522492782.db2.gz KEUMJSJQCLXLQW-UHFFFAOYSA-N 0 0 477.742 6.210 50 5 JKBARN COc1cc(OC)c(NC(=O)CSc2nc3ccccc3c3nc4ccccc4n32)cc1Cl ZINC000016393608 522802437 /nfs/dbraw/zinc/80/24/37/522802437.db2.gz VIAACSWRUVMCTH-UHFFFAOYSA-N 0 0 478.961 5.437 50 5 JKBARN CC[C@H](Oc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])c(NC(=O)[C@H](CC)Oc2ccccc2)c1 ZINC000016246930 522889526 /nfs/dbraw/zinc/88/95/26/522889526.db2.gz HMELFHTXPLFARR-ZEQRLZLVSA-N 0 0 477.517 5.187 50 5 JKBARN COCc1cc(C)nc2sc(C(=O)c3ccccc3)c(NC(=O)c3ccccc3[N+](=O)[O-])c21 ZINC000012445356 522919107 /nfs/dbraw/zinc/91/91/07/522919107.db2.gz WZYWZVJZXNUKRP-UHFFFAOYSA-N 0 0 461.499 5.143 50 5 JKBARN COc1cc([C@H]2CC(=O)Oc3n[nH]c(-c4cccc([N+](=O)[O-])c4)c32)ccc1OCc1ccccc1 ZINC000012419510 522961558 /nfs/dbraw/zinc/96/15/58/522961558.db2.gz SXFSPAIFFAEYDU-HXUWFJFHSA-N 0 0 471.469 5.014 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(-c2cccc(OC(C)C)c2)nc2ccccc21 ZINC000012382812 522980843 /nfs/dbraw/zinc/98/08/43/522980843.db2.gz FBSFTRCLSJNBCR-UHFFFAOYSA-N 0 0 457.486 5.858 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl ZINC000016346203 522982095 /nfs/dbraw/zinc/98/20/95/522982095.db2.gz QSHXBYOHSKWUQV-UHFFFAOYSA-N 0 0 470.700 5.452 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc(F)cc1)N(C(=S)Nc1ccc([N+](=O)[O-])cc1)CC2 ZINC000016944091 523036328 /nfs/dbraw/zinc/03/63/28/523036328.db2.gz XFBCKCKADSWKJP-JOCHJYFZSA-N 0 0 497.548 5.126 50 5 JKBARN CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])c(NC(=O)[C@@H](CC)Oc2ccccc2)c1 ZINC000016246924 523056560 /nfs/dbraw/zinc/05/65/60/523056560.db2.gz HMELFHTXPLFARR-DNQXCXABSA-N 0 0 477.517 5.187 50 5 JKBARN COc1cc2nc(SCc3cccc(F)c3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000020216212 523067781 /nfs/dbraw/zinc/06/77/81/523067781.db2.gz TYTPMQZURQGTCA-UHFFFAOYSA-N 0 0 491.504 5.301 50 5 JKBARN COc1ccc(-c2nc(C(=O)OCc3nc4ccccc4c4ccccc34)cs2)cc1OC ZINC000016556369 523190752 /nfs/dbraw/zinc/19/07/52/523190752.db2.gz MOHTVOQCMGUBSC-UHFFFAOYSA-N 0 0 456.523 5.886 50 5 JKBARN COc1ccc(-c2nc(NC(=O)c3ccc(Cl)cc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002916161 523222220 /nfs/dbraw/zinc/22/22/20/523222220.db2.gz UTRJNHBKSVJLAB-UHFFFAOYSA-N 0 0 465.918 6.300 50 5 JKBARN CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1[C@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000020214458 523228208 /nfs/dbraw/zinc/22/82/08/523228208.db2.gz WOBWMHGXUXFYJR-HOTGVXAUSA-N 0 0 492.388 5.515 50 5 JKBARN COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000016227040 523232467 /nfs/dbraw/zinc/23/24/67/523232467.db2.gz UORGDPHVAXDSDY-UHFFFAOYSA-N 0 0 488.569 6.123 50 5 JKBARN COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1 ZINC000016291383 523232982 /nfs/dbraw/zinc/23/29/82/523232982.db2.gz FGKAFHFSOBSQAB-UHFFFAOYSA-N 0 0 469.453 6.232 50 5 JKBARN CCn1c(SCc2ccc(C(=O)Nc3cccc(C)c3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000037397694 523240445 /nfs/dbraw/zinc/24/04/45/523240445.db2.gz LITDJMJFDWHJMJ-UHFFFAOYSA-N 0 0 473.558 5.726 50 5 JKBARN COc1ccc(-c2nn(Cc3cccc([N+](=O)[O-])c3)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC ZINC000022747491 523246384 /nfs/dbraw/zinc/24/63/84/523246384.db2.gz VRWOIEIFQJLYOA-UHFFFAOYSA-N 0 0 489.528 5.516 50 5 JKBARN COc1ccc(-c2nnc(SCc3ccc(OC)c([N+](=O)[O-])c3)n2Cc2ccccc2)cc1 ZINC000016217493 523261631 /nfs/dbraw/zinc/26/16/31/523261631.db2.gz ICVWNZHTSPTQDT-UHFFFAOYSA-N 0 0 462.531 5.211 50 5 JKBARN COc1ccc(-c2nnc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n2Cc2ccccc2)cc1 ZINC000016285983 523264372 /nfs/dbraw/zinc/26/43/72/523264372.db2.gz SYSXIYNLCLQFBN-UHFFFAOYSA-N 0 0 486.475 6.080 50 5 JKBARN COc1ccc(-c2nnc(Sc3ccc(Cl)cc3[N+](=O)[O-])n2Cc2ccccc2)cc1 ZINC000016286174 523264446 /nfs/dbraw/zinc/26/44/46/523264446.db2.gz DXKZPJREPOQVGK-UHFFFAOYSA-N 0 0 452.923 5.715 50 5 JKBARN CCn1nc(C(F)(F)F)cc1-c1nc2c3sc4nc(C(F)F)cc(C)c4c3ncn2n1 ZINC000022535214 523621139 /nfs/dbraw/zinc/62/11/39/523621139.db2.gz FBGSOHHSCKKLNU-UHFFFAOYSA-N 0 0 453.400 5.035 50 5 JKBARN CCn1ncc(-c2cc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)c3ccccc3n2)c1C ZINC000022748834 523685309 /nfs/dbraw/zinc/68/53/09/523685309.db2.gz QDTBYGBAMHMBCL-UHFFFAOYSA-N 0 0 490.596 5.911 50 5 JKBARN COc1ccc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)cc1[N+](=O)[O-] ZINC000016227708 523742967 /nfs/dbraw/zinc/74/29/67/523742967.db2.gz RHMULZNDGQZEOM-UHFFFAOYSA-N 0 0 458.257 5.971 50 5 JKBARN COc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c3ccccn32)cc1 ZINC000020441946 523779489 /nfs/dbraw/zinc/77/94/89/523779489.db2.gz OZRKKZJVSLLMBR-UHFFFAOYSA-N 0 0 470.510 5.460 50 5 JKBARN CCc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3cc(C)cc(C)c3n2)s1 ZINC000020212951 523853337 /nfs/dbraw/zinc/85/33/37/523853337.db2.gz CCADGJRPOVDEQY-UHFFFAOYSA-N 0 0 474.538 6.090 50 5 JKBARN CCc1ccc2oc(-c3cccc(NC(=O)c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)c3)nc2c1 ZINC000008590689 524061011 /nfs/dbraw/zinc/06/10/11/524061011.db2.gz HHNOOYGHBAEPCL-UHFFFAOYSA-N 0 0 484.556 6.454 50 5 aggregator JKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(C)c(C)c4)cs3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000008407235 524090044 /nfs/dbraw/zinc/09/00/44/524090044.db2.gz XXUJTMJCKBATCR-HHHXNRCGSA-N 0 0 482.609 7.308 50 5 JKBARN Cc1cccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccccc2Br)c1 ZINC000027521847 524167877 /nfs/dbraw/zinc/16/78/77/524167877.db2.gz OATNMUXEXQJWRB-STZFKDTASA-N 0 0 480.318 5.075 50 5 JKBARN Cc1ccc(C)c(OCc2ccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)o2)c1 ZINC000013642916 524181300 /nfs/dbraw/zinc/18/13/00/524181300.db2.gz XBSJSQCBAYMIES-UHFFFAOYSA-N 0 0 455.543 5.960 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5c(Cl)c(C(F)(F)F)nn5C)nc34)c21 ZINC000022709914 524206917 /nfs/dbraw/zinc/20/69/17/524206917.db2.gz ANIWKOGJSMCZQN-UHFFFAOYSA-N 0 0 473.818 5.206 50 5 JKBARN Cc1cc(C(F)F)nn1[C@@H](C)c1nc2c3sc4nc(C(F)(F)F)cc(C)c4c3ncn2n1 ZINC000022578954 524209379 /nfs/dbraw/zinc/20/93/79/524209379.db2.gz FSZIXFVLTVMWAM-VIFPVBQESA-N 0 0 467.427 5.266 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc([C@H](C)n5nc(C(F)(F)F)cc5C5CC5)nc34)c21 ZINC000022751682 524210242 /nfs/dbraw/zinc/21/02/42/524210242.db2.gz WVIXCGIFDHYYNQ-VIFPVBQESA-N 0 0 493.465 5.835 50 5 JKBARN Cc1ccc(C)c([C@H]2CC(=O)N(Cc3cccc([N+](=O)[O-])c3)C(C)=C2C(=O)OCC(C)C)c1 ZINC000037575682 524211308 /nfs/dbraw/zinc/21/13/08/524211308.db2.gz WDKCPHDRPIIBNY-HSZRJFAPSA-N 0 0 450.535 5.201 50 5 JKBARN Cc1ccc(C2=NN(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000012447657 524234805 /nfs/dbraw/zinc/23/48/05/524234805.db2.gz KGYLYHHPGLYGPJ-XMMPIXPASA-N 0 0 474.973 7.036 50 5 JKBARN COc1ccccc1-n1c2nc3ccccc3nc2c2c1nc(C)n(-c1cc(C)cc(C)c1)c2=O ZINC000002213368 524301614 /nfs/dbraw/zinc/30/16/14/524301614.db2.gz USFCNOSSZIVBLB-UHFFFAOYSA-N 0 0 461.525 5.207 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccc(F)cc4Cl)o3)nc12 ZINC000013643691 524350206 /nfs/dbraw/zinc/35/02/06/524350206.db2.gz UFCRQBKKYKWPDF-UHFFFAOYSA-N 0 0 479.924 6.136 50 5 JKBARN C[C@H]1CCc2c(sc3c2c2ncnn2c2nnc(SCc4c(Cl)cccc4Cl)n32)C1 ZINC000002452762 524437336 /nfs/dbraw/zinc/43/73/36/524437336.db2.gz ULCWPXBHLDULEE-JTQLQIEISA-N 0 0 475.430 5.711 50 5 JKBARN COc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000027522242 524450247 /nfs/dbraw/zinc/45/02/47/524450247.db2.gz QRONGZCPIHGMGI-ULJHMMPZSA-N 0 0 473.529 5.311 50 5 JKBARN COc1ccc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c32)c([N+](=O)[O-])c1 ZINC000006166132 524512806 /nfs/dbraw/zinc/51/28/06/524512806.db2.gz DFZHTJQGRNEJHA-UHFFFAOYSA-N 0 0 452.517 5.006 50 5 JKBARN COc1ccc(NC(=O)CSc2nnc3c4ccccc4c4ccccc4c3n2)c(OC)c1 ZINC000027548884 524515871 /nfs/dbraw/zinc/51/58/71/524515871.db2.gz QAZPJEUUVVFZPD-UHFFFAOYSA-N 0 0 456.527 5.079 50 5 JKBARN Cc1cccc(NC(=O)/C(NC(=O)c2ccccc2)=C2\c3ccccc3-c3ccc([N+](=O)[O-])cc32)c1 ZINC000015684720 524569198 /nfs/dbraw/zinc/56/91/98/524569198.db2.gz CSQCTTJLJJOYDI-RQZHXJHFSA-N 0 0 475.504 5.712 50 5 JKBARN COc1ccc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc32)c([N+](=O)[O-])c1 ZINC000016392516 524624607 /nfs/dbraw/zinc/62/46/07/524624607.db2.gz KFCQWZVMLGAILO-UHFFFAOYSA-N 0 0 479.290 5.228 50 5 JKBARN Cc1ccc(Cn2cnc3c(c4nc5ccccc5nc4n3Cc3ccc(Cl)cc3)c2=O)cc1 ZINC000002240680 524774186 /nfs/dbraw/zinc/77/41/86/524774186.db2.gz QDGIZVXLHWRPAN-UHFFFAOYSA-N 0 0 465.944 5.353 50 5 JKBARN COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(COc4ccc(C)cc4[N+](=O)[O-])o3)n2)c1 ZINC000002755170 524795783 /nfs/dbraw/zinc/79/57/83/524795783.db2.gz BDAKCSROELEGRE-UHFFFAOYSA-N 0 0 495.513 5.468 50 5 JKBARN Cc1ccc(N2CCCN(Cc3ccccc3C)C2=O)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000034735980 524948421 /nfs/dbraw/zinc/94/84/21/524948421.db2.gz WULZRBOQFUCGLO-UHFFFAOYSA-N 0 0 472.545 5.605 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)c(Br)c1 ZINC000027522156 524990579 /nfs/dbraw/zinc/99/05/79/524990579.db2.gz WBBDQXKMXYMJDD-PDGQHHTCSA-N 0 0 486.347 5.137 50 5 JKBARN Cc1ccc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccc(F)cc2)cc1 ZINC000044087133 525081901 /nfs/dbraw/zinc/08/19/01/525081901.db2.gz OOVLCRZJRWYYFB-UHFFFAOYSA-N 0 0 462.506 5.626 50 5 JKBARN Cc1ccc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2cccc(Cl)c2)cc1 ZINC000044087352 525083005 /nfs/dbraw/zinc/08/30/05/525083005.db2.gz PBTVOEUVQBRQFO-UHFFFAOYSA-N 0 0 478.961 6.140 50 5 JKBARN COc1ccc([C@@H](CC(=O)c2ccc(Br)cc2)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000015686287 525173463 /nfs/dbraw/zinc/17/34/63/525173463.db2.gz OCFDVZNLMFCRQN-OAQYLSRUSA-N 0 0 455.308 5.792 50 5 JKBARN Cc1cc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc(-c2nc3ccccc3o2)c1O ZINC000012324681 525248574 /nfs/dbraw/zinc/24/85/74/525248574.db2.gz BFUJOLXPZSILRU-UHFFFAOYSA-N 0 0 472.501 5.660 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(NC(=O)/C=C\c3ccccc3)cc2s1 ZINC000012371106 525463530 /nfs/dbraw/zinc/46/35/30/525463530.db2.gz SAJAXUXFGTVNAE-GHXNOFRVSA-N 0 0 477.567 6.157 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1 ZINC000020508346 525468450 /nfs/dbraw/zinc/46/84/50/525468450.db2.gz RYILMHAWMFQFTC-DHIUTWEWSA-N 0 0 479.558 5.240 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(-c2cc(C)sc2C)nc2ccc(Cl)cc21 ZINC000016392242 525470927 /nfs/dbraw/zinc/47/09/27/525470927.db2.gz APDYDSSWUFVKBB-UHFFFAOYSA-N 0 0 467.934 6.403 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1ccccc1)[C@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012371458 525483415 /nfs/dbraw/zinc/48/34/15/525483415.db2.gz SWKNMHJKRHWLKM-DEOSSOPVSA-N 0 0 476.920 5.918 50 5 JKBARN Cc1ccc(S(=O)(=O)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc3oc4c(c3c2)CCCC4)cc1 ZINC000009030601 525492224 /nfs/dbraw/zinc/49/22/24/525492224.db2.gz IZKYHEPVGQEZLF-UHFFFAOYSA-N 0 0 490.537 5.564 50 5 JKBARN Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 ZINC000002376484 525580153 /nfs/dbraw/zinc/58/01/53/525580153.db2.gz VKPSVSSCYVLZKN-UHFFFAOYSA-N 0 0 488.356 5.831 50 5 JKBARN Cc1ccc(Sc2ccc(C=Cc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)cc2[N+](=O)[O-])cc1 ZINC000014359645 525670074 /nfs/dbraw/zinc/67/00/74/525670074.db2.gz ICDLKWRVJCPDRX-GXDHUFHOSA-N 0 0 481.537 5.647 50 5 JKBARN COc1ccc2oc(-c3ccc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3)nc2c1 ZINC000016227817 525682629 /nfs/dbraw/zinc/68/26/29/525682629.db2.gz GESLPKKINJADDG-UHFFFAOYSA-N 0 0 458.474 5.264 50 5 JKBARN Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c3cccc(Cl)c3n2)cc1 ZINC000008722018 525728387 /nfs/dbraw/zinc/72/83/87/525728387.db2.gz NXOUKLMCBGVEAE-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c3cc(Cl)ccc3n2)cc1 ZINC000002284622 525729132 /nfs/dbraw/zinc/72/91/32/525729132.db2.gz ISTPKPQYNDXCME-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN Cc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3Br)c3ccccc3n2)c(C)c1 ZINC000016676427 525729926 /nfs/dbraw/zinc/72/99/26/525729926.db2.gz HNDDVDYMEXJYML-UHFFFAOYSA-N 0 0 476.330 6.442 50 5 JKBARN Cc1ccc(-c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5s4)cc3C)o2)c([N+](=O)[O-])c1 ZINC000016291385 525747084 /nfs/dbraw/zinc/74/70/84/525747084.db2.gz SRYUYHURQJJLCR-UHFFFAOYSA-N 0 0 469.522 7.001 50 5 JKBARN Cc1ccc(-c2csc(-c3c(N)c(C(=O)c4cccc([N+](=O)[O-])c4)n4ccccc34)n2)cc1C ZINC000020441927 525779338 /nfs/dbraw/zinc/77/93/38/525779338.db2.gz XJUDYXVQTGQIAH-UHFFFAOYSA-N 0 0 468.538 6.068 50 5 JKBARN Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022710581 525827074 /nfs/dbraw/zinc/82/70/74/525827074.db2.gz MOIGZAKVTALJIE-UHFFFAOYSA-N 0 0 474.542 5.269 50 5 JKBARN Cc1c(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2C)cccc1-c1nc2cc(Cl)ccc2o1 ZINC000002851961 525867277 /nfs/dbraw/zinc/86/72/77/525867277.db2.gz QMGLTRFKMZTRKX-UHFFFAOYSA-N 0 0 480.933 5.800 50 5 JKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025577547 525892478 /nfs/dbraw/zinc/89/24/78/525892478.db2.gz ZWDCVCPCVGQKMC-BDYUSTAISA-N 0 0 469.928 6.818 50 5 JKBARN Cc1ccc(-n2c(SCc3ccc(C(=O)NC4CC4)cc3)nnc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000037398038 525901725 /nfs/dbraw/zinc/90/17/25/525901725.db2.gz WOLPREFZNCJIHH-UHFFFAOYSA-N 0 0 485.569 5.335 50 5 JKBARN C[C@@]12Oc3ccc([N+](=O)[O-])cc3[C@@H](NC(=S)N1c1ccccc1)[C@H]2C(=O)Nc1ccc(Cl)cc1 ZINC000033690410 525917956 /nfs/dbraw/zinc/91/79/56/525917956.db2.gz CZWNQUZJIGWXNY-IMSXRSKXSA-N 0 0 494.960 5.048 50 5 JKBARN C[C@@H](Sc1nc(-c2cccc([N+](=O)[O-])c2)c[nH]1)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000030835615 526001237 /nfs/dbraw/zinc/00/12/37/526001237.db2.gz GFKRQAWRMPOBFR-QGZVFWFLSA-N 0 0 458.543 5.371 50 5 JKBARN C[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002661227 526009389 /nfs/dbraw/zinc/00/93/89/526009389.db2.gz GBRNMVSIAXGKKW-CYBMUJFWSA-N 0 0 469.910 5.208 50 5 JKBARN Cc1cc(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3nc4ccccc4nc32)ccc1Br ZINC000002213480 526067994 /nfs/dbraw/zinc/06/79/94/526067994.db2.gz DJNZWLWKVVMXRB-UHFFFAOYSA-N 0 0 460.291 5.615 50 5 JKBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1Cl ZINC000014945390 526078549 /nfs/dbraw/zinc/07/85/49/526078549.db2.gz YAFHJQSJMFJMGL-UHFFFAOYSA-N 0 0 469.910 5.128 50 5 JKBARN Cc1ccc(C(=O)N2C=CN(c3ccc([N+](=O)[O-])cc3)[C@H]2c2nccn2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000012447610 526079497 /nfs/dbraw/zinc/07/94/97/526079497.db2.gz SGQQTELHYHJNDD-RUZDIDTESA-N 0 0 496.483 5.130 50 5 JKBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc21 ZINC000002087568 526083402 /nfs/dbraw/zinc/08/34/02/526083402.db2.gz PAKRDVXUAGENCX-UHFFFAOYSA-N 0 0 452.297 6.678 50 5 JKBARN Cc1ccc2c(c1)c(=O)c1ccccc1n2CC(=O)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1 ZINC000027533587 526215752 /nfs/dbraw/zinc/21/57/52/526215752.db2.gz YWWVLWMMMPCFBZ-UHFFFAOYSA-N 0 0 479.492 5.802 50 5 JKBARN CSc1nnc2c(n1)O[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Br)cc1-2 ZINC000002878654 526229918 /nfs/dbraw/zinc/22/99/18/526229918.db2.gz HEBQAKJFLHRTRW-HNNXBMFYSA-N 0 0 480.731 5.088 50 5 JKBARN Cc1ccc2nc(-c3ccc(CNC(=O)c4sc5c(cccc5[N+](=O)[O-])c4Cl)cc3)oc2c1 ZINC000016348605 526241149 /nfs/dbraw/zinc/24/11/49/526241149.db2.gz LIOXCHBRJMLFAZ-UHFFFAOYSA-N 0 0 477.929 6.510 50 5 JKBARN Cc1ccc2nc(-c3cccc(NC(=O)c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)c3)oc2c1 ZINC000016348693 526242332 /nfs/dbraw/zinc/24/23/32/526242332.db2.gz OVALKRCGHGQJGH-UHFFFAOYSA-N 0 0 470.529 6.200 50 5 JKBARN Cc1ccc(C(C)C)c(OCc2nc3c4sc5nc(C(F)(F)F)cc(C)c5c4ncn3n2)c1 ZINC000033326963 526249113 /nfs/dbraw/zinc/24/91/13/526249113.db2.gz YGMUXTMFTBAQNJ-UHFFFAOYSA-N 0 0 471.508 6.225 50 5 JKBARN Cc1ccc(C)c(-c2nnc(O[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)c3ccccc32)c1 ZINC000014357179 526256175 /nfs/dbraw/zinc/25/61/75/526256175.db2.gz NRUHJLKMCJVCHT-INIZCTEOSA-N 0 0 476.920 5.881 50 5 JKBARN O=C(C1=NNC[C@@H]1c1cc2ccccc2c2ccccc21)c1cc2ccccc2c2ccccc12 ZINC000008647951 526281080 /nfs/dbraw/zinc/28/10/80/526281080.db2.gz GXNNTAVIJHHGKC-SSEXGKCCSA-N 0 0 450.541 7.225 50 5 JKBARN Cc1csc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccc(C)cc2)n1 ZINC000044086567 526385345 /nfs/dbraw/zinc/38/53/45/526385345.db2.gz GFKXPDPOATVORU-UHFFFAOYSA-N 0 0 465.560 5.252 50 5 JKBARN O=C(CCCCCCCCCCC(=O)Nc1cccc([N+](=O)[O-])c1)Nc1cccc([N+](=O)[O-])c1 ZINC000012428901 526423658 /nfs/dbraw/zinc/42/36/58/526423658.db2.gz BLENWKAYUTUOLZ-UHFFFAOYSA-N 0 0 470.526 5.981 50 5 biogenic JKBARN O=C(Oc1ccc2c(=O)c(-c3ccc(Br)cc3)coc2c1)c1cccc([N+](=O)[O-])c1 ZINC000002423511 526441043 /nfs/dbraw/zinc/44/10/43/526441043.db2.gz FEQFFPZBGWLJQM-UHFFFAOYSA-N 0 0 466.243 5.350 50 5 JKBARN c1ccc(-c2c3c(nc4c2sc2sc5c(nc6c(c5-c5ccccc5)CCC6)c24)CCC3)cc1 ZINC000008628179 526451151 /nfs/dbraw/zinc/45/11/51/526451151.db2.gz GGRHIJCDXWJNNI-UHFFFAOYSA-N 0 0 474.654 8.371 50 5 JKBARN c1ccc(CSc2nnc3c(n2)O[C@@H](c2c4ccccc4cc4ccccc42)Nc2ccccc2-3)cc1 ZINC000002073728 526475433 /nfs/dbraw/zinc/47/54/33/526475433.db2.gz HGWVCONQFOSSGA-LJAQVGFWSA-N 0 0 498.611 7.640 50 5 JKBARN O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)Nc1ccc(F)c(Cl)c1 ZINC000002070194 526594659 /nfs/dbraw/zinc/59/46/59/526594659.db2.gz NASLYTIMQVSCTI-UHFFFAOYSA-N 0 0 459.817 5.659 50 5 JKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 ZINC000013940429 526628344 /nfs/dbraw/zinc/62/83/44/526628344.db2.gz LBYINOQZSAXNKO-XIQJAZNISA-N 0 0 471.944 6.685 50 5 JKBARN Cc1noc(C[C@H](CC(=O)c2ccccc2)c2ccc(OCc3ccccc3)cc2)c1[N+](=O)[O-] ZINC000019872774 526629404 /nfs/dbraw/zinc/62/94/04/526629404.db2.gz MAKRSIOCKKZJMM-QHCPKHFHSA-N 0 0 456.498 6.070 50 5 JKBARN O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000016399840 526651529 /nfs/dbraw/zinc/65/15/29/526651529.db2.gz MDPCUKSMKNKBMQ-UHFFFAOYSA-N 0 0 470.573 5.215 50 5 JKBARN O=C(c1ccc(Cl)cc1)N(c1ccccc1)n1c(-c2cccc([N+](=O)[O-])c2)csc1=S ZINC000002151128 526675844 /nfs/dbraw/zinc/67/58/44/526675844.db2.gz KRBIGXUXWZGFSG-UHFFFAOYSA-N 0 0 467.959 6.618 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2nc(C3CCCCC3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21 ZINC000013370107 526778405 /nfs/dbraw/zinc/77/84/05/526778405.db2.gz AEOWGRZEVHGGTC-PKTZIBPZSA-N 0 0 477.609 6.113 50 5 biogenic JKBARN O=C(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013375912 526795549 /nfs/dbraw/zinc/79/55/49/526795549.db2.gz GGRLOPSOAOKDFD-NRFANRHFSA-N 0 0 450.292 5.349 50 5 JKBARN O=C(c1ccccc1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000033692464 526796249 /nfs/dbraw/zinc/79/62/49/526796249.db2.gz AHURZYADMOBBMO-FFETZYIDSA-N 0 0 482.496 5.940 50 5 JKBARN O=C(N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000002678492 526866818 /nfs/dbraw/zinc/86/68/18/526866818.db2.gz WBKHXAIBKOCZCA-CQSZACIVSA-N 0 0 491.080 5.805 50 5 JKBARN Cc1sc2ncn(Cc3ccc([N+](=O)[O-])cc3)c(=O)c2c1-c1ccc(Br)cc1 ZINC000002840681 526899125 /nfs/dbraw/zinc/89/91/25/526899125.db2.gz CEJFLGLRMCOCJD-UHFFFAOYSA-N 0 0 456.321 5.152 50 5 JKBARN O=C(COC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001173426 526914391 /nfs/dbraw/zinc/91/43/91/526914391.db2.gz YTMNJLOCXOSJKT-UHFFFAOYSA-N 0 0 473.268 5.194 50 5 JKBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 ZINC000001184131 526968701 /nfs/dbraw/zinc/96/87/01/526968701.db2.gz NHQWRWNOZNKBAP-UHFFFAOYSA-N 0 0 468.263 5.183 50 5 JKBARN O=C(N[C@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000002678494 527004103 /nfs/dbraw/zinc/00/41/03/527004103.db2.gz OHTSSGNAFMDSCC-AWEZNQCLSA-N 0 0 456.635 5.152 50 5 JKBARN O=C1C[C@H](c2ccccc2)C(=O)N1c1ccc(Nc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000020740453 527032611 /nfs/dbraw/zinc/03/26/11/527032611.db2.gz FYBKVYAXCHGNQI-RUZDIDTESA-N 0 0 493.519 5.965 50 5 JKBARN O=C(CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1)Nc1ccc([N+](=O)[O-])cc1 ZINC000008424661 527060749 /nfs/dbraw/zinc/06/07/49/527060749.db2.gz MXEBNNQLWSFYIP-UHFFFAOYSA-N 0 0 482.518 5.327 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)F)cc1)Nc1ccccc1 ZINC000044088219 527067935 /nfs/dbraw/zinc/06/79/35/527067935.db2.gz CXOQVQJXIBMOFZ-UHFFFAOYSA-N 0 0 496.495 5.780 50 5 JKBARN O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000016043914 527087593 /nfs/dbraw/zinc/08/75/93/527087593.db2.gz XHLNNDBBWQTEQV-UHFFFAOYSA-N 0 0 487.415 5.776 50 5 JKBARN O=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000008590702 527099537 /nfs/dbraw/zinc/09/95/37/527099537.db2.gz XBNDBVLFVBOOKS-UHFFFAOYSA-N 0 0 484.320 7.177 50 5 JKBARN O=C1S/C(=C/c2ccc(SCCO)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 ZINC000033681558 527101929 /nfs/dbraw/zinc/10/19/29/527101929.db2.gz HMDGJEVVONPLSH-RQZCQDPDSA-N 0 0 485.370 5.223 50 5 JKBARN O=C1S/C(=C\c2cccc(OCc3c(F)cccc3Cl)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000033362749 527102952 /nfs/dbraw/zinc/10/29/52/527102952.db2.gz PKAYMRIUJYDICY-UUYOSTAYSA-N 0 0 498.919 6.203 50 5 JKBARN O=C(Nc1cc(Cl)ccc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)C1CCCCC1 ZINC000027522289 527111354 /nfs/dbraw/zinc/11/13/54/527111354.db2.gz UQKOPGPMTOHSOH-NDENLUEZSA-N 0 0 462.333 5.578 50 5 JKBARN O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000016320089 527112494 /nfs/dbraw/zinc/11/24/94/527112494.db2.gz SIZRWMDIUNQBQH-UHFFFAOYSA-N 0 0 453.882 5.129 50 5 JKBARN O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c32)C(=O)N1c1ccccc1Br ZINC000095470783 527125840 /nfs/dbraw/zinc/12/58/40/527125840.db2.gz FXMDJPNPFWBISQ-UHFFFAOYSA-N 0 0 476.080 5.074 50 5 JKBARN O=C1c2ccccc2Sc2cc(-c3noc(-c4ccc([N+](=O)[O-])o4)n3)ccc2N1C1CCCC1 ZINC000064980303 527135510 /nfs/dbraw/zinc/13/55/10/527135510.db2.gz GWRMSZFSZDUKGT-UHFFFAOYSA-N 0 0 474.498 5.959 50 5 JKBARN O=C1c2ccccc2Sc2cc(-c3noc(-c4cccc([N+](=O)[O-])c4)n3)ccc2N1C1CC1 ZINC000064980259 527135985 /nfs/dbraw/zinc/13/59/85/527135985.db2.gz DONYGUGFPXFWIR-UHFFFAOYSA-N 0 0 456.483 5.586 50 5 JKBARN Cn1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2[N+](=O)[O-])c2ccccc21 ZINC000016361317 527143488 /nfs/dbraw/zinc/14/34/88/527143488.db2.gz AKOBMWZHXWVGQB-JLHYYAGUSA-N 0 0 456.889 5.609 50 5 JKBARN O=C(Nc1ccc(Cl)c(Cl)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Cl)c1 ZINC000027522035 527174026 /nfs/dbraw/zinc/17/40/26/527174026.db2.gz DRMCPURJFRRTHY-JMIUGGIZSA-N 0 0 490.730 5.965 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1 ZINC000034908723 527260673 /nfs/dbraw/zinc/26/06/73/527260673.db2.gz LSSXURKTRVWKEK-NRFANRHFSA-N 0 0 464.428 6.050 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000027501098 527305109 /nfs/dbraw/zinc/30/51/09/527305109.db2.gz AFEWZMQPZKGNIN-UHFFFAOYSA-N 0 0 462.676 6.616 50 5 JKBARN O=C1NC(=S)SC1=Cc1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000002510367 527324503 /nfs/dbraw/zinc/32/45/03/527324503.db2.gz NXVWMRWFCYOOSH-RIYZIHGNSA-N 0 0 453.364 5.838 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1c(Cl)cccc1Oc1ccccc1 ZINC000008628157 527328299 /nfs/dbraw/zinc/32/82/99/527328299.db2.gz BSYXTDFXDOYKGB-UHFFFAOYSA-N 0 0 467.787 6.580 50 5 JKBARN O=[N+]([O-])c1cc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)ccc1Cl ZINC000025783197 527339359 /nfs/dbraw/zinc/33/93/59/527339359.db2.gz LXEIBKSEUDAIAD-DENIHFKCSA-N 0 0 474.731 6.797 50 5 JKBARN O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000016293204 527361404 /nfs/dbraw/zinc/36/14/04/527361404.db2.gz BUPZDWOBGSIBEJ-UHFFFAOYSA-N 0 0 464.909 5.353 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1NCCc1ccccc1 ZINC000008783525 527362667 /nfs/dbraw/zinc/36/26/67/527362667.db2.gz QAHVONUALJMMHU-UHFFFAOYSA-N 0 0 485.613 5.700 50 5 JKBARN O=[N+]([O-])c1ccc(Oc2cncc(Cl)c2)c(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1 ZINC000012339328 527374093 /nfs/dbraw/zinc/37/40/93/527374093.db2.gz YEIMGZLMEIKWES-UHFFFAOYSA-N 0 0 462.771 6.171 50 5 JKBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC[C@H]2c2nc3cc(-c4ccc(F)cc4F)ccc3o2)cc1 ZINC000034909151 527375721 /nfs/dbraw/zinc/37/57/21/527375721.db2.gz MUOBZCIKDKSUGA-NRFANRHFSA-N 0 0 485.468 5.207 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000036372938 527379362 /nfs/dbraw/zinc/37/93/62/527379362.db2.gz MRKKITPQJQBXCT-AZGAKELHSA-N 0 0 455.901 6.644 50 5 JKBARN O=[N+]([O-])c1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1cccc(Br)c1)O2 ZINC000016739432 527379941 /nfs/dbraw/zinc/37/99/41/527379941.db2.gz ADXKRRPIUFJAJY-RBBKRZOGSA-N 0 0 450.292 5.600 50 5 JKBARN O=[N+]([O-])c1ccc2c(c1)oc1ccc(S(=O)(=O)Nc3ccc(Cc4ccncc4)cc3)cc12 ZINC000012374478 527380230 /nfs/dbraw/zinc/38/02/30/527380230.db2.gz PNCGEVXCAZZIJL-UHFFFAOYSA-N 0 0 459.483 5.281 50 5 JKBARN O=[N+]([O-])c1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1cccc(Br)c1)O2 ZINC000016739433 527380321 /nfs/dbraw/zinc/38/03/21/527380321.db2.gz ADXKRRPIUFJAJY-IRLDBZIGSA-N 0 0 450.292 5.600 50 5 JKBARN O=[N+]([O-])c1ccc2nc(Nc3ccc(Cl)c(Cl)c3)c(Nc3ccc(Cl)c(Cl)c3)nc2c1 ZINC000017207187 527382212 /nfs/dbraw/zinc/38/22/12/527382212.db2.gz CAQUVGYCWDIOHP-UHFFFAOYSA-N 0 0 495.153 7.639 50 5 JKBARN O=[N+]([O-])c1cccc(/C=C/S(=O)(=O)N2c3ccccc3C=C[C@@H]2c2c[nH]c3ccccc32)c1 ZINC000001202097 527383036 /nfs/dbraw/zinc/38/30/36/527383036.db2.gz GIMNIHFVPJRJMD-LECGRMGRSA-N 0 0 457.511 5.651 50 5 JKBARN O=[N+]([O-])c1cccc(/C=C/S(=O)(=O)N2C=Cc3ccccc3[C@H]2c2c[nH]c3ccccc32)c1 ZINC000004257570 527383340 /nfs/dbraw/zinc/38/33/40/527383340.db2.gz IKJYOKROELHIRU-CDIAOGBUSA-N 0 0 457.511 5.453 50 5 JKBARN O=C(Nc1cccc2ccccc21)c1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000004132723 527384832 /nfs/dbraw/zinc/38/48/32/527384832.db2.gz SRYUTJFUZVOYOT-UHFFFAOYSA-N 0 0 456.414 5.161 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c1 ZINC000025783136 527394259 /nfs/dbraw/zinc/39/42/59/527394259.db2.gz XWDULHNYLKZVPB-RBBKRZOGSA-N 0 0 458.276 6.283 50 5 JKBARN O=C(Nc1ccccc1C(=O)NCc1ccccc1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000016193096 527410910 /nfs/dbraw/zinc/41/09/10/527410910.db2.gz KKDXWKLNNDREOL-LGUFXXKBSA-N 0 0 477.520 5.704 50 5 JKBARN O=c1/c(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)sc2nc3ccccc3n12 ZINC000006460808 527431757 /nfs/dbraw/zinc/43/17/57/527431757.db2.gz OBWVSOZOBDLJSR-JAIQZWGSSA-N 0 0 483.427 5.176 50 5 JKBARN O=C(Nc1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000008637138 527435402 /nfs/dbraw/zinc/43/54/02/527435402.db2.gz LCURITKXYJMFEL-UHFFFAOYSA-N 0 0 452.841 6.671 50 5 JKBARN Cn1ccnc1Sc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000025395969 527450477 /nfs/dbraw/zinc/45/04/77/527450477.db2.gz RJDPPJGGRBDTOX-JOCHJYFZSA-N 0 0 475.505 5.390 50 5 JKBARN O=c1c2c3c(sc2nc(SCc2c[nH]c4cc([N+](=O)[O-])ccc24)n1-c1ccccc1)CCCC3 ZINC000002189936 527458858 /nfs/dbraw/zinc/45/88/58/527458858.db2.gz PVTCWRGSCMYAKJ-UHFFFAOYSA-N 0 0 488.594 6.008 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3cccc(Cl)c3)c2ncn1CCc1ccccc1 ZINC000002365173 527460896 /nfs/dbraw/zinc/46/08/96/527460896.db2.gz IZXIZKSTPVKXAT-UHFFFAOYSA-N 0 0 451.917 5.180 50 5 JKBARN O=c1c2sc3nc(-c4ccccc4)cc(-c4ccco4)c3c2nnn1-c1ccccc1[N+](=O)[O-] ZINC000020446327 527471924 /nfs/dbraw/zinc/47/19/24/527471924.db2.gz PBDCEDYEFHEQAM-UHFFFAOYSA-N 0 0 467.466 5.226 50 5 JKBARN O=c1c2sccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1cccc(Cl)c1Cl ZINC000002916840 527473113 /nfs/dbraw/zinc/47/31/13/527473113.db2.gz SGUXUFPZDDLEJH-UHFFFAOYSA-N 0 0 464.355 5.955 50 5 JKBARN O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)c1ccc([N+](=O)[O-])cc1Cl ZINC000089866492 527540254 /nfs/dbraw/zinc/54/02/54/527540254.db2.gz AQQJELQWDNEJTE-UHFFFAOYSA-N 0 0 452.923 5.984 50 5 JKBARN Cc1nn(-c2ccccc2)c(Cl)c1COC(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000014846630 527547563 /nfs/dbraw/zinc/54/75/63/527547563.db2.gz VAOOIUQXVBDIOV-UHFFFAOYSA-N 0 0 457.917 5.046 50 5 JKBARN Cc1nn(C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(C)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000012524169 527574657 /nfs/dbraw/zinc/57/46/57/527574657.db2.gz USIIIQMBLQOZGJ-UHFFFAOYSA-N 0 0 481.534 5.146 50 5 JKBARN COc1ccc(Cn2cc([C@@H](CC(=O)NCC(C)C)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000096275805 536587506 /nfs/dbraw/zinc/58/75/06/536587506.db2.gz WZPKIMHMNPBUJP-SANMLTNESA-N 0 0 485.584 5.901 50 5 JKBARN O=C1c2n[nH]c(-c3ccccc3)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1cccc(C(F)(F)F)c1 ZINC000000651587 553732934 /nfs/dbraw/zinc/73/29/34/553732934.db2.gz FYGSQZHEDKHEPF-QFIPXVFZSA-N 0 0 464.403 5.754 50 5 JKBARN O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1 ZINC000000655461 553735840 /nfs/dbraw/zinc/73/58/40/553735840.db2.gz KULAYMXVKYSWGI-UHFFFAOYSA-N 0 0 477.432 5.996 50 5 JKBARN Cc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1[N+](=O)[O-] ZINC000000677003 553750940 /nfs/dbraw/zinc/75/09/40/553750940.db2.gz WDEJJGLHWXRFGU-UHFFFAOYSA-N 0 0 452.264 5.726 50 5 JKBARN CCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@H]1C ZINC000000725264 553773722 /nfs/dbraw/zinc/77/37/22/553773722.db2.gz WNHAILDUNVAQMH-CLOONOSVSA-N 0 0 457.530 5.908 50 5 JKBARN CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1[N+](=O)[O-] ZINC000000817530 553785575 /nfs/dbraw/zinc/78/55/75/553785575.db2.gz VMQVNFZDQZWDCU-UHFFFAOYSA-N 0 0 474.300 5.805 50 5 JKBARN CC(C)C(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@H]1C ZINC000000830048 553790261 /nfs/dbraw/zinc/79/02/61/553790261.db2.gz JOELXHPRDWUPDY-CLOONOSVSA-N 0 0 457.530 5.764 50 5 JKBARN O=C(COC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000000836557 553791706 /nfs/dbraw/zinc/79/17/06/553791706.db2.gz LJWOWKQMKCWVAP-UHFFFAOYSA-N 0 0 473.268 5.194 50 5 JKBARN O=C1c2n[nH]c(-c3ccc(Br)cc3)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000000843877 553794494 /nfs/dbraw/zinc/79/44/94/553794494.db2.gz BYHUYKVNSGLLMD-QFIPXVFZSA-N 0 0 475.302 5.497 50 5 JKBARN CC(C)C(=O)N1c2ccccc2[C@H](N(C(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2)C[C@@H]1C ZINC000000869121 553808024 /nfs/dbraw/zinc/80/80/24/553808024.db2.gz VBPQQGURGUIERW-UQBPGWFLSA-N 0 0 457.530 5.764 50 5 JKBARN CCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2)C[C@H]1C ZINC000000898910 553833364 /nfs/dbraw/zinc/83/33/64/553833364.db2.gz OOPYBSLCDAZIRL-CLOONOSVSA-N 0 0 457.530 5.908 50 5 JKBARN CCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2)C[C@@H]1C ZINC000000898911 553833449 /nfs/dbraw/zinc/83/34/49/553833449.db2.gz OOPYBSLCDAZIRL-DFBJGRDBSA-N 0 0 457.530 5.908 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2nc(-c3ccccc3Cl)nc2N1 ZINC000000940785 553876700 /nfs/dbraw/zinc/87/67/00/553876700.db2.gz BRFVOJWUVASFGX-JOCHJYFZSA-N 0 0 486.919 5.434 50 5 JKBARN Cc1ccc(Oc2ccc(-c3cnc4ccccc4n3)cc2[N+](=O)[O-])c(-n2nc3ccccc3n2)c1 ZINC000001099237 553907573 /nfs/dbraw/zinc/90/75/73/553907573.db2.gz VPTPKAFUFZLPHJ-UHFFFAOYSA-N 0 0 474.480 6.040 50 5 JKBARN O=C1NC(=O)c2cc(N3C(=O)c4cc5oc6ccccc6c6ccccc6oc5cc4C3=O)ccc21 ZINC000001099260 553907600 /nfs/dbraw/zinc/90/76/00/553907600.db2.gz SVRSXCIVVHBBET-UHFFFAOYSA-N 0 0 474.428 5.141 50 5 JKBARN O=C(NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001133413 553914788 /nfs/dbraw/zinc/91/47/88/553914788.db2.gz ZGBLEYXPVRBAOT-UHFFFAOYSA-N 0 0 489.340 5.281 50 5 JKBARN Cc1c(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cccc1-c1nc2cc(Cl)ccc2o1 ZINC000001171223 553922706 /nfs/dbraw/zinc/92/27/06/553922706.db2.gz SMJRMMATVKHTPB-UHFFFAOYSA-N 0 0 466.906 5.492 50 5 JKBARN O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000001173690 553923723 /nfs/dbraw/zinc/92/37/23/553923723.db2.gz BXHNNWXRGPZHKM-UHFFFAOYSA-N 0 0 452.879 5.183 50 5 JKBARN O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1cccc([N+](=O)[O-])c1 ZINC000001174292 553924776 /nfs/dbraw/zinc/92/47/76/553924776.db2.gz URYPJPWTSGCBNO-UHFFFAOYSA-N 0 0 497.330 5.292 50 5 JKBARN Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])ccc3Cl)oc2c1 ZINC000001174303 553924828 /nfs/dbraw/zinc/92/48/28/553924828.db2.gz QQIPMLLCJYNKFX-UHFFFAOYSA-N 0 0 466.906 5.492 50 5 JKBARN Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cccc1[N+](=O)[O-] ZINC000001179959 553928092 /nfs/dbraw/zinc/92/80/92/553928092.db2.gz RJGBZQQUBZRDLD-UHFFFAOYSA-N 0 0 466.906 5.492 50 5 JKBARN Cc1ccc(NC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)c(C(=O)c2ccccc2)c1 ZINC000001738593 553984975 /nfs/dbraw/zinc/98/49/75/553984975.db2.gz DBMGETJVWBGCBN-UHFFFAOYSA-N 0 0 479.492 5.639 50 5 JKBARN Cc1ccc(C(=O)c2ccc(Oc3ccc(-c4cnc5ccccc5n4)cc3)c([N+](=O)[O-])c2)cc1 ZINC000001740761 553985444 /nfs/dbraw/zinc/98/54/44/553985444.db2.gz KDGVMEDUDUYFSW-UHFFFAOYSA-N 0 0 461.477 6.537 50 5 JKBARN O=C(Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000001770883 553986499 /nfs/dbraw/zinc/98/64/99/553986499.db2.gz UDZAXOZEYRJRQS-UHFFFAOYSA-N 0 0 456.237 5.894 50 5 JKBARN O=c1c2cc3c(nc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1cccc(Cl)c1)CCCC3 ZINC000001839441 553994143 /nfs/dbraw/zinc/99/41/43/553994143.db2.gz PUZMKBFSCLCRNE-UHFFFAOYSA-N 0 0 478.961 5.513 50 5 JKBARN O=[N+]([O-])c1ccc(Oc2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)c([N+](=O)[O-])c1 ZINC000001846921 553995407 /nfs/dbraw/zinc/99/54/07/553995407.db2.gz PXLQQMFBLONEQW-UHFFFAOYSA-N 0 0 476.741 5.557 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)cc1[N+](=O)[O-] ZINC000001849163 553995741 /nfs/dbraw/zinc/99/57/41/553995741.db2.gz KLAGYCKXIMYYGI-UHFFFAOYSA-N 0 0 490.541 5.464 50 5 JKBARN O=C(COC(=O)c1cc(-c2ccc(C3CCCCC3)cc2)nc2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000001850065 553996058 /nfs/dbraw/zinc/99/60/58/553996058.db2.gz LAVHUNZUCONKQF-UHFFFAOYSA-N 0 0 494.547 6.897 50 5 JKBARN O=C(COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000001864207 553998251 /nfs/dbraw/zinc/99/82/51/553998251.db2.gz XSQIXHBQBNNVFM-UHFFFAOYSA-N 0 0 481.291 6.157 50 5 JKBARN O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000001866414 553999286 /nfs/dbraw/zinc/99/92/86/553999286.db2.gz NUHJRVGMPLBRRW-SANMLTNESA-N 0 0 498.447 6.076 50 5 JKBARN CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000001898524 554001900 /nfs/dbraw/zinc/00/19/00/554001900.db2.gz YDJCNONFSZTGQI-UHFFFAOYSA-N 0 0 466.519 5.110 50 5 JKBARN COc1cc([N+](=O)[O-])cc2c1O[C@]1(C=C2)N(C)c2ccc3c4ccccc4sc3c2C1(C)C ZINC000001900523 554002343 /nfs/dbraw/zinc/00/23/43/554002343.db2.gz SPYPNEXPKHCSCL-SANMLTNESA-N 0 0 458.539 6.501 50 5 JKBARN O=[N+]([O-])c1ccc(-c2sc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000002027878 554009157 /nfs/dbraw/zinc/00/91/57/554009157.db2.gz ZKHMOKXRSFHHFD-UHFFFAOYSA-N 0 0 478.529 8.233 50 5 JKBARN O=C(N[C@@H](Nc1ccccc1C(F)(F)F)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000002054948 554013034 /nfs/dbraw/zinc/01/30/34/554013034.db2.gz UYZFFXIICAPOJB-CQSZACIVSA-N 0 0 456.635 5.152 50 5 JKBARN Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)cc1[N+](=O)[O-] ZINC000002055600 554013472 /nfs/dbraw/zinc/01/34/72/554013472.db2.gz MPMLWYYOEVHYEX-UHFFFAOYSA-N 0 0 474.473 6.169 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002056732 554014269 /nfs/dbraw/zinc/01/42/69/554014269.db2.gz BQRFSPRVVXSLOS-UHFFFAOYSA-N 0 0 454.398 5.717 50 5 JKBARN CCOc1cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)ccc1OCc1ccccc1Cl ZINC000002061357 554017331 /nfs/dbraw/zinc/01/73/31/554017331.db2.gz GRLJKNKNWYGNNO-MTJSOVHGSA-N 0 0 492.915 5.879 50 5 JKBARN O=C(Nc1ccc2oc(-c3cccc4ccccc43)nc2c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002062601 554018445 /nfs/dbraw/zinc/01/84/45/554018445.db2.gz FTNKRSLMMICOKS-UHFFFAOYSA-N 0 0 454.398 5.717 50 5 JKBARN CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3)nc2c1 ZINC000002064398 554019435 /nfs/dbraw/zinc/01/94/35/554019435.db2.gz QWEHHHGJDDZAKK-UHFFFAOYSA-N 0 0 476.514 5.101 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc1[N+](=O)[O-] ZINC000002064389 554019460 /nfs/dbraw/zinc/01/94/60/554019460.db2.gz AQWNBZIVNXCPGT-UHFFFAOYSA-N 0 0 482.905 5.192 50 5 JKBARN O=C(NCc1c(Cl)c(Cl)cc(Cl)c1OC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000002067039 554020550 /nfs/dbraw/zinc/02/05/50/554020550.db2.gz GKHLERUWSNJUOW-UHFFFAOYSA-N 0 0 479.703 5.704 50 5 JKBARN CC(C)(C)c1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(C(C)(C)C)c1O ZINC000002069079 554021425 /nfs/dbraw/zinc/02/14/25/554021425.db2.gz YMGRBFVNLZUXBY-WQRHYEAKSA-N 0 0 456.926 5.893 50 5 JKBARN CCCCCCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1-2 ZINC000002073872 554023301 /nfs/dbraw/zinc/02/33/01/554023301.db2.gz CARNTIKNBPASJA-NRFANRHFSA-N 0 0 481.534 5.351 50 5 JKBARN Cc1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)o2)c(Br)c1 ZINC000002080723 554026715 /nfs/dbraw/zinc/02/67/15/554026715.db2.gz VUEZVYLZGYJGTL-JAIQZWGSSA-N 0 0 499.342 6.162 50 5 JKBARN COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000002084829 554030685 /nfs/dbraw/zinc/03/06/85/554030685.db2.gz VKYGWKODJZRGIL-UNOMPAQXSA-N 0 0 464.861 5.180 50 5 JKBARN COc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000002084828 554030850 /nfs/dbraw/zinc/03/08/50/554030850.db2.gz VKYGWKODJZRGIL-XDHOZWIPSA-N 0 0 464.861 5.180 50 5 JKBARN CCOc1cc(/C=C2/N=C(c3cccc([N+](=O)[O-])c3)OC2=O)ccc1OCc1cccc(Cl)c1 ZINC000002084810 554030855 /nfs/dbraw/zinc/03/08/55/554030855.db2.gz QOAYOACIPOOIIU-CIAFOILYSA-N 0 0 478.888 5.570 50 5 JKBARN COc1ccc(-c2cc3c(cc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]2)cc1COc1ccc(Cl)cc1 ZINC000002086659 554032347 /nfs/dbraw/zinc/03/23/47/554032347.db2.gz JOOCJIKJPUVWEM-UHFFFAOYSA-N 0 0 453.838 5.892 50 5 JKBARN Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccccc2[N+](=O)[O-])Nc2ccccc2-3)cc1 ZINC000002094453 554038390 /nfs/dbraw/zinc/03/83/90/554038390.db2.gz WJTKNDVMZYSHRH-JOCHJYFZSA-N 0 0 457.515 5.551 50 5 JKBARN CCCCSc1nnc2c(n1)O[C@@H](c1cc([N+](=O)[O-])ccc1OCC)N(C(C)=O)c1ccccc1-2 ZINC000002094468 554038422 /nfs/dbraw/zinc/03/84/22/554038422.db2.gz CAMDPZDNHDQHKN-QHCPKHFHSA-N 0 0 495.561 5.182 50 5 JKBARN COc1ccc(-c2csc3nc4c5ccccc5c(-c5ccc(F)cc5)nn4c(=O)c23)cc1 ZINC000002106448 554046642 /nfs/dbraw/zinc/04/66/42/554046642.db2.gz OYTTYQMZHZGUAZ-UHFFFAOYSA-N 0 0 453.498 5.939 50 5 JKBARN CCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C)c1-c1ccc([C@@H](C)CC)cc1 ZINC000002110720 554049665 /nfs/dbraw/zinc/04/96/65/554049665.db2.gz ZAYZSXCUFSBZTO-INIZCTEOSA-N 0 0 480.586 6.964 50 5 JKBARN O=c1oc2ccc3ccccc3c2cc1-c1nc(-c2ccc(Sc3ccccc3)cc2)cs1 ZINC000002127308 554058556 /nfs/dbraw/zinc/05/85/56/554058556.db2.gz MHRZFNDAQVXITN-UHFFFAOYSA-N 0 0 463.583 7.888 50 5 JKBARN Nc1ccccc1S[C@@H](C[N+](=O)[O-])c1ccc([C@H](C[N+](=O)[O-])Sc2ccccc2N)cc1 ZINC000002145327 554065923 /nfs/dbraw/zinc/06/59/23/554065923.db2.gz MOFMVNPNHQYOEK-VXKWHMMOSA-N 0 0 470.576 5.071 50 5 JKBARN COc1ccc2c3ccc(OC(=O)CCCCCNC(=O)OC(C)(C)C)c(C)c3oc(=O)c2c1 ZINC000002147633 554067288 /nfs/dbraw/zinc/06/72/88/554067288.db2.gz RYADRDRTMGRZKZ-UHFFFAOYSA-N 0 0 469.534 5.254 50 5 biogenic JKBARN O=[N+]([O-])c1cccc(Cl)c1Oc1ccc(-c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1 ZINC000002162612 554074841 /nfs/dbraw/zinc/07/48/41/554074841.db2.gz HUUYONVDODPKEI-UHFFFAOYSA-N 0 0 497.290 8.061 50 5 JKBARN O=[N+]([O-])c1ccc(Sc2nc3ccccc3s2)nc1Sc1nc2ccccc2s1 ZINC000002171463 554076663 /nfs/dbraw/zinc/07/66/63/554076663.db2.gz IARGWGJNGUBKNY-UHFFFAOYSA-N 0 0 454.583 6.512 50 5 JKBARN CCOc1cc(-c2cc(-c3cccnc3)c3c(ccc4ccccc43)n2)cc(Br)c1O ZINC000002192550 554087720 /nfs/dbraw/zinc/08/77/20/554087720.db2.gz XEEJPEIYMJWWMQ-UHFFFAOYSA-N 0 0 471.354 6.984 50 5 JKBARN CC(C)CCOc1ccc(Cn2c3ccc(Br)cc3c3nc4ccccc4nc32)cc1 ZINC000002197789 554089847 /nfs/dbraw/zinc/08/98/47/554089847.db2.gz OFQMPFLHGRKPID-UHFFFAOYSA-N 0 0 474.402 6.973 50 5 JKBARN CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000002200190 554090775 /nfs/dbraw/zinc/09/07/75/554090775.db2.gz ZNPGFCVNFQZNJI-JOCHJYFZSA-N 0 0 499.504 5.459 50 5 JKBARN CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000002202344 554091597 /nfs/dbraw/zinc/09/15/97/554091597.db2.gz GFGBGRBYGPTNGI-QFIPXVFZSA-N 0 0 483.505 5.623 50 5 JKBARN CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000002202346 554091679 /nfs/dbraw/zinc/09/16/79/554091679.db2.gz GFGBGRBYGPTNGI-JOCHJYFZSA-N 0 0 483.505 5.623 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nc3nc4ccccc4nc3n2-c2ccc(Br)cc2Cl)cc1 ZINC000002213460 554096332 /nfs/dbraw/zinc/09/63/32/554096332.db2.gz CIMOKJWHLWUDLZ-UHFFFAOYSA-N 0 0 480.709 5.960 50 5 JKBARN CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000002212957 554096350 /nfs/dbraw/zinc/09/63/50/554096350.db2.gz YHWJLUODTSRMQG-HSZRJFAPSA-N 0 0 497.532 6.184 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(F)cc2)c(=O)n1[C@@H](C)c1ccccc1 ZINC000002217992 554099185 /nfs/dbraw/zinc/09/91/85/554099185.db2.gz XKRZCCHGNFZKPT-SFHVURJKSA-N 0 0 477.543 5.654 50 5 JKBARN O=C(C=Cc1ccccc1)Nc1ccc2nc(SCC(=O)c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000002219766 554099864 /nfs/dbraw/zinc/09/98/64/554099864.db2.gz BWQNYWOWPANJCO-AWNIVKPZSA-N 0 0 475.551 5.831 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1[N+](=O)[O-] ZINC000002221417 554101014 /nfs/dbraw/zinc/10/10/14/554101014.db2.gz NHYWQBUPMWSLOM-UHFFFAOYSA-N 0 0 476.514 5.155 50 5 JKBARN COc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000002229405 554104585 /nfs/dbraw/zinc/10/45/85/554104585.db2.gz XEOCGWZAZILMEK-OAQYLSRUSA-N 0 0 485.477 5.069 50 5 JKBARN O=c1c2cc(Br)ccc2oc2nc(-c3cccs3)n(CCc3ccccc3)c(=O)c12 ZINC000002232506 554105896 /nfs/dbraw/zinc/10/58/96/554105896.db2.gz NPZFIZVZVUYOPW-UHFFFAOYSA-N 0 0 479.355 5.237 50 5 JKBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2ccccc2Cl)cc1OC ZINC000002242014 554110005 /nfs/dbraw/zinc/11/00/05/554110005.db2.gz YPOBERBPMFWVNR-UHFFFAOYSA-N 0 0 488.927 5.083 50 5 JKBARN COc1ccc(Cn2c3ncn(Cc4ccc(Cl)cc4)c(=O)c3c3nc4ccccc4nc32)cc1 ZINC000002246333 554111619 /nfs/dbraw/zinc/11/16/19/554111619.db2.gz KVPQRVATDRWTNT-UHFFFAOYSA-N 0 0 481.943 5.053 50 5 JKBARN CCc1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2Cl)c3=O)c1 ZINC000002246539 554111724 /nfs/dbraw/zinc/11/17/24/554111724.db2.gz ZSSPDCVMXVQJFF-UHFFFAOYSA-N 0 0 479.971 5.856 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccccc2)c(=O)n1Cc1ccc(Cl)cc1 ZINC000002246628 554111833 /nfs/dbraw/zinc/11/18/33/554111833.db2.gz UJLQJFMWKXXADF-UHFFFAOYSA-N 0 0 465.944 5.353 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c(=O)n1C1CCCC1 ZINC000002246969 554111847 /nfs/dbraw/zinc/11/18/47/554111847.db2.gz DGERKPNLZVRXFI-UHFFFAOYSA-N 0 0 464.356 6.014 50 5 JKBARN COc1ccc(OC)c(-n2c3ncn(Cc4ccc(Cl)cc4)c(=O)c3c3nc4ccccc4nc32)c1 ZINC000002247943 554112769 /nfs/dbraw/zinc/11/27/69/554112769.db2.gz VIRFEWAWEVJGSY-UHFFFAOYSA-N 0 0 497.942 5.003 50 5 JKBARN Cc1ccc(Cl)cc1-n1c(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2nc3ccccc3nc21 ZINC000002249290 554113493 /nfs/dbraw/zinc/11/34/93/554113493.db2.gz NSLKPPRHWYEJJB-UHFFFAOYSA-N 0 0 460.837 5.414 50 5 JKBARN COc1cccc(Oc2c(C)oc3cc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])ccc3c2=O)c1 ZINC000002250395 554114363 /nfs/dbraw/zinc/11/43/63/554114363.db2.gz KXJKRLVLFSPMCM-UHFFFAOYSA-N 0 0 464.386 5.511 50 5 JKBARN Cc1ccc(C)c(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(Cl)cc2)c3=O)c1 ZINC000002250810 554114628 /nfs/dbraw/zinc/11/46/28/554114628.db2.gz KLQSSOMPCBOSMJ-UHFFFAOYSA-N 0 0 479.971 5.911 50 5 JKBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccc(Cl)cc2)c3=O)cc1C ZINC000002251092 554114987 /nfs/dbraw/zinc/11/49/87/554114987.db2.gz PDUJMYAUEHMHMC-UHFFFAOYSA-N 0 0 465.944 5.602 50 5 JKBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3-c3ccc(C)c(Cl)c3)c2=O)cc1 ZINC000002251257 554115241 /nfs/dbraw/zinc/11/52/41/554115241.db2.gz MNTDSKHVCWOUOD-UHFFFAOYSA-N 0 0 479.971 5.911 50 5 JKBARN Cc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(Cl)cc2)c3=O)cc1 ZINC000002251687 554115524 /nfs/dbraw/zinc/11/55/24/554115524.db2.gz XGFHKJNERMAYPD-UHFFFAOYSA-N 0 0 479.971 5.661 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cc(C)cc(C)c2)c(=O)n1C1CCCCC1 ZINC000002251650 554115527 /nfs/dbraw/zinc/11/55/27/554115527.db2.gz NCNARAWWTYAASN-UHFFFAOYSA-N 0 0 451.574 5.968 50 5 JKBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2ncn(Cc2ccc(Cl)cc2)c3=O)cc1 ZINC000002251737 554115706 /nfs/dbraw/zinc/11/57/06/554115706.db2.gz WIXVKILYHIAOEY-UHFFFAOYSA-N 0 0 495.970 5.247 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccccc3Cl)c2ncn1Cc1ccc(Cl)cc1 ZINC000002253216 554116633 /nfs/dbraw/zinc/11/66/33/554116633.db2.gz OXJGXRFFPBBAJW-UHFFFAOYSA-N 0 0 486.362 5.698 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c(=O)n1C[C@H]1CCCO1 ZINC000002255272 554118408 /nfs/dbraw/zinc/11/84/08/554118408.db2.gz HMZYZRKKXBQMAI-OAHLLOKOSA-N 0 0 480.355 5.078 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3cccc(Cl)c3)c2ncn1Cc1ccccc1Cl ZINC000002256434 554119160 /nfs/dbraw/zinc/11/91/60/554119160.db2.gz YMJGCUBACKAIHT-UHFFFAOYSA-N 0 0 472.335 5.639 50 5 JKBARN CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000002264601 554124065 /nfs/dbraw/zinc/12/40/65/554124065.db2.gz QWOGAQUXLROIIM-QHCPKHFHSA-N 0 0 493.581 5.006 50 5 JKBARN COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000002266376 554125248 /nfs/dbraw/zinc/12/52/48/554125248.db2.gz INNWFGAQKGNTHS-IZZDOVSWSA-N 0 0 470.597 6.418 50 5 JKBARN CCCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002284646 554132605 /nfs/dbraw/zinc/13/26/05/554132605.db2.gz VPHSMBVSBNDMPP-UHFFFAOYSA-N 0 0 490.405 5.799 50 5 JKBARN Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c2c1 ZINC000002284882 554132615 /nfs/dbraw/zinc/13/26/15/554132615.db2.gz SVCQTFLSESESAC-UHFFFAOYSA-N 0 0 454.482 5.775 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Br)cc3)c2ncn1C1CCCCC1 ZINC000002284645 554132636 /nfs/dbraw/zinc/13/26/36/554132636.db2.gz VBJACXFPKHFOPD-UHFFFAOYSA-N 0 0 474.362 5.551 50 5 JKBARN CCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002284652 554132663 /nfs/dbraw/zinc/13/26/63/554132663.db2.gz MACXMSHWSSFMFN-UHFFFAOYSA-N 0 0 476.378 5.409 50 5 JKBARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccc([N+](=O)[O-])cc1 ZINC000002299055 554138729 /nfs/dbraw/zinc/13/87/29/554138729.db2.gz GGHLYHKUTJPNAK-MUUNZHRXSA-N 0 0 495.535 5.949 50 5 JKBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2)c3=O)cc1 ZINC000002299824 554138966 /nfs/dbraw/zinc/13/89/66/554138966.db2.gz AVHVTCUCYCOXNT-UHFFFAOYSA-N 0 0 461.525 5.039 50 5 JKBARN CCCCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000002303309 554140811 /nfs/dbraw/zinc/14/08/11/554140811.db2.gz HTDNCTWEXJGLHF-UHFFFAOYSA-N 0 0 494.426 6.733 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c(=O)n1C1CCCCC1 ZINC000002304224 554141057 /nfs/dbraw/zinc/14/10/57/554141057.db2.gz DNFZDZXWFLDDSM-UHFFFAOYSA-N 0 0 467.573 5.419 50 5 JKBARN O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1Oc1ccc(I)cc1 ZINC000002308491 554142926 /nfs/dbraw/zinc/14/29/26/554142926.db2.gz DMJRPQCFAQNLFV-UHFFFAOYSA-N 0 0 469.238 5.602 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccccc2OC)c(=O)n1C1CCCCC1 ZINC000002313319 554144394 /nfs/dbraw/zinc/14/43/94/554144394.db2.gz HDVJPYDMWGTJSE-UHFFFAOYSA-N 0 0 467.573 5.419 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Br)cc3)c2ncn1CCc1ccccc1 ZINC000002318732 554146669 /nfs/dbraw/zinc/14/66/69/554146669.db2.gz CLFFMIRXFVPZBQ-UHFFFAOYSA-N 0 0 496.368 5.289 50 5 JKBARN COCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c1=O ZINC000002323278 554148113 /nfs/dbraw/zinc/14/81/13/554148113.db2.gz OHUQKKDPLDUMMJ-UHFFFAOYSA-N 0 0 477.524 5.031 50 5 JKBARN CCOc1ccc(-n2cc(OC(=O)C(C)C)c3c4nc5ccccc5n4c(C(C)C)nc32)cc1 ZINC000002332502 554152049 /nfs/dbraw/zinc/15/20/49/554152049.db2.gz OWMXPIILEBDUOX-UHFFFAOYSA-N 0 0 456.546 5.910 50 5 JKBARN O=C(Nc1ccc2c(c1)nc1c3ccccc3c(-c3ccc(Cl)cc3)nn21)c1ccc([N+](=O)[O-])cc1 ZINC000002332902 554152438 /nfs/dbraw/zinc/15/24/38/554152438.db2.gz RNCLROMMZSNNDP-UHFFFAOYSA-N 0 0 493.910 6.517 50 5 JKBARN CC1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCc4c(Cl)cccc4Cl)n23)CO1 ZINC000002344386 554157892 /nfs/dbraw/zinc/15/78/92/554157892.db2.gz NOSCSCQKRQCAHJ-UHFFFAOYSA-N 0 0 491.429 5.437 50 5 JKBARN CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000002349809 554160735 /nfs/dbraw/zinc/16/07/35/554160735.db2.gz NNSROCFMUZBMAR-QFIPXVFZSA-N 0 0 483.505 5.623 50 5 JKBARN C[C@@H](c1ccccc1)n1cnc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c1=O ZINC000002366690 554168009 /nfs/dbraw/zinc/16/80/09/554168009.db2.gz WSACYKVPQBSYMO-KRWDZBQOSA-N 0 0 465.944 5.605 50 5 JKBARN O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000002370827 554169995 /nfs/dbraw/zinc/16/99/95/554169995.db2.gz AVFMTIKQJHTSNY-UHFFFAOYSA-N 0 0 491.297 5.612 50 5 JKBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(Cl)c2)c1=O ZINC000002373932 554172580 /nfs/dbraw/zinc/17/25/80/554172580.db2.gz BASNRVAXSUQCNR-UHFFFAOYSA-N 0 0 461.953 5.526 50 5 JKBARN COc1ccc2c3ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)c(C)c3oc(=O)c2c1 ZINC000002383209 554176485 /nfs/dbraw/zinc/17/64/85/554176485.db2.gz HTBKFQGLVNNPBS-QHCPKHFHSA-N 0 0 489.524 5.435 50 5 JKBARN CCCSc1nc2sc3c(c2c(SCc2ccc([N+](=O)[O-])cc2)n1)CC(C)(C)OC3 ZINC000002392056 554179830 /nfs/dbraw/zinc/17/98/30/554179830.db2.gz XHNRSUGZXQWDKH-UHFFFAOYSA-N 0 0 461.634 6.245 50 5 JKBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc([C@H](C)CC)cc2)c1=O ZINC000002405760 554188251 /nfs/dbraw/zinc/18/82/51/554188251.db2.gz WWYJADGNMIMWIG-GOSISDBHSA-N 0 0 469.589 5.532 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cc(C)cc(C)c2)c(=O)n1Cc1ccccc1 ZINC000002409361 554190649 /nfs/dbraw/zinc/19/06/49/554190649.db2.gz UFHTYQJLSNRUHO-UHFFFAOYSA-N 0 0 459.553 5.511 50 5 JKBARN CCCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2ncn(CCC(C)C)c3=O)cc1 ZINC000002416691 554195729 /nfs/dbraw/zinc/19/57/29/554195729.db2.gz UJTKEEOPBSLIEL-UHFFFAOYSA-N 0 0 483.572 5.287 50 5 JKBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc([C@@H](C)CC)cc2)c1=O ZINC000002421194 554198373 /nfs/dbraw/zinc/19/83/73/554198373.db2.gz MSADJUNLPIKAOP-SFHVURJKSA-N 0 0 455.562 5.224 50 5 JKBARN COc1ccc(-c2c(=O)c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3oc2C(F)(F)F)cc1 ZINC000002421607 554198770 /nfs/dbraw/zinc/19/87/70/554198770.db2.gz BLDVGXKVMPKCRM-UHFFFAOYSA-N 0 0 471.387 5.975 50 5 JKBARN CCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@@H](C)CC)c3=O)cc1 ZINC000002427201 554202334 /nfs/dbraw/zinc/20/23/34/554202334.db2.gz SSPKZVJZKDYVGJ-INIZCTEOSA-N 0 0 469.545 5.130 50 5 JKBARN CC[C@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Br)c(C)c2)c1=O ZINC000002428939 554203518 /nfs/dbraw/zinc/20/35/18/554203518.db2.gz ZARRGZASXIWIAU-AWEZNQCLSA-N 0 0 462.351 5.326 50 5 JKBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002433340 554206197 /nfs/dbraw/zinc/20/61/97/554206197.db2.gz SLNDHNJHTXCYEL-CYBMUJFWSA-N 0 0 462.351 5.326 50 5 JKBARN Cc1ccc(-n2nc(-c3ccccc3)c3c2NC(=O)CS[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002451404 554218622 /nfs/dbraw/zinc/21/86/22/554218622.db2.gz MGZANWVJIRXDOS-DEOSSOPVSA-N 0 0 456.527 5.531 50 5 JKBARN CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3cccc4ccccc43)cc12 ZINC000002529469 554232520 /nfs/dbraw/zinc/23/25/20/554232520.db2.gz FFEFRBNCFODQPA-UHFFFAOYSA-N 0 0 465.465 5.470 50 5 JKBARN CC(C)(C)c1ccc(S(=O)(=O)C(=CNc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])cc1 ZINC000002561489 554236042 /nfs/dbraw/zinc/23/60/42/554236042.db2.gz NAXDFQPMVIHCKS-QJOMJCCJSA-N 0 0 452.532 5.738 50 5 JKBARN COc1cc(C2SCCS2)cc([N+](=O)[O-])c1OS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000002570611 554236712 /nfs/dbraw/zinc/23/67/12/554236712.db2.gz QVUHJFHZEYCVGU-UHFFFAOYSA-N 0 0 482.388 5.157 50 5 JKBARN Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3cc(C)ccc3n2)cc1 ZINC000002577076 554237334 /nfs/dbraw/zinc/23/73/34/554237334.db2.gz GPVGCLPIJNZVIP-UHFFFAOYSA-N 0 0 474.900 6.120 50 5 JKBARN COc1ccc(-n2c(SCC(=O)c3cccc([N+](=O)[O-])c3)nnc2-c2ccc(C)cc2)cc1 ZINC000002597797 554239858 /nfs/dbraw/zinc/23/98/58/554239858.db2.gz QJENZQUKNPFCFS-UHFFFAOYSA-N 0 0 460.515 5.135 50 5 JKBARN C[C@@H](Sc1ncnc2sc3c(c21)CCC3)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000002617271 554241925 /nfs/dbraw/zinc/24/19/25/554241925.db2.gz KNLZGBZRTXXRQA-LLVKDONJSA-N 0 0 483.600 5.331 50 5 JKBARN C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002623325 554247447 /nfs/dbraw/zinc/24/74/47/554247447.db2.gz MMWLSKOZDOMAND-CYBMUJFWSA-N 0 0 498.923 5.206 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Nc3ccccc3Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 ZINC000002641132 554260334 /nfs/dbraw/zinc/26/03/34/554260334.db2.gz UWNZUKIHHDZWCO-SANMLTNESA-N 0 0 459.509 6.706 50 5 JKBARN CCN(CC)c1nc(C)c(C(=O)c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)s1 ZINC000002641803 554260869 /nfs/dbraw/zinc/26/08/69/554260869.db2.gz VWQKGJCEJAXVOY-UHFFFAOYSA-N 0 0 461.996 6.242 50 5 JKBARN O=C(Nc1ccccc1-c1ccccc1)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000002653107 554269190 /nfs/dbraw/zinc/26/91/90/554269190.db2.gz GQIYOMIFEDFCNI-UHFFFAOYSA-N 0 0 460.942 7.319 50 5 JKBARN O=C(COc1ccc(SC(F)(F)F)cc1[N+](=O)[O-])Nc1cc(C(F)(F)F)ccc1Cl ZINC000002685268 554282711 /nfs/dbraw/zinc/28/27/11/554282711.db2.gz LDASCVDSZNVDTA-UHFFFAOYSA-N 0 0 474.766 5.896 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=S)Nc1ccccc1C)CC2 ZINC000002718177 554303631 /nfs/dbraw/zinc/30/36/31/554303631.db2.gz ICSNMNPWSLBDQF-QHCPKHFHSA-N 0 0 493.585 5.296 50 5 JKBARN COc1ccc(C(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2-c2ccccc2)cc1 ZINC000002718509 554304051 /nfs/dbraw/zinc/30/40/51/554304051.db2.gz JFULQEVMEPUMIQ-UHFFFAOYSA-N 0 0 461.499 5.468 50 5 JKBARN Cc1nn(C(C)(C)C)c(OC(=O)c2cccc([N+](=O)[O-])c2C)c1Sc1ccccc1[N+](=O)[O-] ZINC000002718613 554304250 /nfs/dbraw/zinc/30/42/50/554304250.db2.gz SWICHGGJYYQZTI-UHFFFAOYSA-N 0 0 470.507 5.442 50 5 JKBARN Cc1nn(C(C)(C)C)c(OC(=O)c2cccc([N+](=O)[O-])c2)c1Sc1ccccc1[N+](=O)[O-] ZINC000002718611 554304277 /nfs/dbraw/zinc/30/42/77/554304277.db2.gz CJFIXNJAOPRTQN-UHFFFAOYSA-N 0 0 456.480 5.133 50 5 JKBARN O=c1c2c(nc(SCc3cccc(C(F)(F)F)c3)n1-c1ccc([N+](=O)[O-])cc1)CCS2 ZINC000002720092 554305499 /nfs/dbraw/zinc/30/54/99/554305499.db2.gz IGDHJNZXGWYEGO-UHFFFAOYSA-N 0 0 465.478 5.100 50 5 JKBARN O=c1c2c(nc(SCc3ccc(C(F)(F)F)cc3)n1-c1ccc([N+](=O)[O-])cc1)CCS2 ZINC000002720093 554305527 /nfs/dbraw/zinc/30/55/27/554305527.db2.gz BDCSOTSIDGLJSW-UHFFFAOYSA-N 0 0 465.478 5.100 50 5 JKBARN Cc1ccc(NC(=O)CSc2nc3c4ccccc4[nH]c3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000002720967 554306912 /nfs/dbraw/zinc/30/69/12/554306912.db2.gz NDGPPACQSXPOOE-UHFFFAOYSA-N 0 0 499.552 5.123 50 5 JKBARN O=C(Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1 ZINC000002735288 554318907 /nfs/dbraw/zinc/31/89/07/554318907.db2.gz AHFFBRSFFCJJIB-UHFFFAOYSA-N 0 0 493.863 5.446 50 5 JKBARN COC(=O)c1c(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000002736803 554319695 /nfs/dbraw/zinc/31/96/95/554319695.db2.gz HBFPUAXYNGIBMI-LLVKDONJSA-N 0 0 450.944 5.500 50 5 JKBARN C/C(=C/c1cc(Br)cc(Br)c1OCc1ccc(Cl)cc1Cl)[N+](=O)[O-] ZINC000002755975 554328506 /nfs/dbraw/zinc/32/85/06/554328506.db2.gz VBNSYWYKDJZXGQ-WTKPLQERSA-N 0 0 495.982 6.735 50 5 JKBARN O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000002760960 554331555 /nfs/dbraw/zinc/33/15/55/554331555.db2.gz JCHGYOSULCYWLM-UHFFFAOYSA-N 0 0 498.775 5.368 50 5 JKBARN CCNc1ccccc1C(=O)OCC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000002762311 554332232 /nfs/dbraw/zinc/33/22/32/554332232.db2.gz YJAIBNGUAVMSEO-UHFFFAOYSA-N 0 0 454.866 5.512 50 5 JKBARN CCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C)c1-c1ccc(Cl)cc1 ZINC000002766930 554334112 /nfs/dbraw/zinc/33/41/12/554334112.db2.gz UZLPGUSEVCJPQG-UHFFFAOYSA-N 0 0 458.923 6.104 50 5 JKBARN CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000002767795 554334456 /nfs/dbraw/zinc/33/44/56/554334456.db2.gz OURYVEIINRCKRP-UHFFFAOYSA-N 0 0 489.347 5.823 50 5 JKBARN COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000002767355 554334498 /nfs/dbraw/zinc/33/44/98/554334498.db2.gz LQVKMWFZNFCJPI-UHFFFAOYSA-N 0 0 495.738 5.778 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCCCCCCCC2 ZINC000002771376 554336449 /nfs/dbraw/zinc/33/64/49/554336449.db2.gz ZLQUYLGDLLXZEX-UHFFFAOYSA-N 0 0 458.580 6.305 50 5 JKBARN Cc1ccc(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(-c3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000002773240 554338159 /nfs/dbraw/zinc/33/81/59/554338159.db2.gz NQMAVGYRKAFRKS-UHFFFAOYSA-N 0 0 479.488 5.841 50 5 JKBARN Cc1ccc(C(=O)COC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000002775284 554338807 /nfs/dbraw/zinc/33/88/07/554338807.db2.gz FAMYSUUOXUFCTO-UHFFFAOYSA-N 0 0 452.444 5.002 50 5 JKBARN O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1ccc(COc2ccc3c(c2)OCO3)o1 ZINC000002781683 554342173 /nfs/dbraw/zinc/34/21/73/554342173.db2.gz BVYBLRITCIKDJR-UHFFFAOYSA-N 0 0 491.481 5.294 50 5 JKBARN Cc1ccc(OCCNC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1 ZINC000002810360 554360162 /nfs/dbraw/zinc/36/01/62/554360162.db2.gz SFWXCLJILYWWHG-UHFFFAOYSA-N 0 0 460.408 5.523 50 5 JKBARN O=[N+]([O-])c1cccc(-c2nnc(SCc3ccc(Br)cc3)n2Cc2ccccc2)c1 ZINC000002812918 554361218 /nfs/dbraw/zinc/36/12/18/554361218.db2.gz RCXCNSJWZHJOJW-UHFFFAOYSA-N 0 0 481.375 5.956 50 5 JKBARN Cc1cccc(OCCNC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)c1 ZINC000002817947 554363167 /nfs/dbraw/zinc/36/31/67/554363167.db2.gz CLIBKXLUTURPLO-UHFFFAOYSA-N 0 0 460.408 5.523 50 5 JKBARN Cc1ccc(Cl)cc1N[C@@H](CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002819158 554364329 /nfs/dbraw/zinc/36/43/29/554364329.db2.gz IBLXBEPPHZLDBH-QFIPXVFZSA-N 0 0 480.904 5.036 50 5 JKBARN O=C(NCCc1ccccc1)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCC2 ZINC000002832509 554368361 /nfs/dbraw/zinc/36/83/61/554368361.db2.gz IZKZFRJKHCAGOU-UHFFFAOYSA-N 0 0 469.950 5.023 50 5 JKBARN O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)c1ccc(Br)cc1 ZINC000002835201 554369000 /nfs/dbraw/zinc/36/90/00/554369000.db2.gz ZGEQPFIAYQGGJR-UHFFFAOYSA-N 0 0 495.358 5.580 50 5 JKBARN O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)Nc1ccccc1C(F)(F)F ZINC000002836904 554370330 /nfs/dbraw/zinc/37/03/30/554370330.db2.gz LKXWAEZTBCGRPH-UHFFFAOYSA-N 0 0 499.474 5.592 50 5 JKBARN Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)cc3)sc2c1 ZINC000002840134 554372253 /nfs/dbraw/zinc/37/22/53/554372253.db2.gz PDQKHTYVGIUCJH-UHFFFAOYSA-N 0 0 462.556 5.615 50 5 JKBARN Cc1cc2nc(-c3cccc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)c3C)oc2c(C)c1 ZINC000002844000 554374941 /nfs/dbraw/zinc/37/49/41/554374941.db2.gz TUCPFXBUPOWOIK-UHFFFAOYSA-N 0 0 474.542 5.763 50 5 JKBARN Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)cccc1[N+](=O)[O-] ZINC000002847979 554377110 /nfs/dbraw/zinc/37/71/10/554377110.db2.gz SDLUDYPLXTUBHF-UHFFFAOYSA-N 0 0 488.569 6.136 50 5 JKBARN COc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000002849975 554377886 /nfs/dbraw/zinc/37/78/86/554377886.db2.gz QPQINEOITVJFCM-JAIQZWGSSA-N 0 0 482.851 5.319 50 5 JKBARN Cc1c(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2C)cccc1-c1nc2ccccc2s1 ZINC000002852041 554379950 /nfs/dbraw/zinc/37/99/50/554379950.db2.gz PEMCJZDBLUDHQM-UHFFFAOYSA-N 0 0 462.556 5.615 50 5 JKBARN O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1sc2cc(Cl)ccc2c1Cl ZINC000002861220 554387985 /nfs/dbraw/zinc/38/79/85/554387985.db2.gz BPIPFNAQBSAAPB-UHFFFAOYSA-N 0 0 450.328 6.492 50 5 JKBARN Cc1c(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc32)cccc1[N+](=O)[O-] ZINC000002867652 554393224 /nfs/dbraw/zinc/39/32/24/554393224.db2.gz NWIIFBANQZFLPO-UHFFFAOYSA-N 0 0 462.303 6.133 50 5 JKBARN CCc1nn(-c2ccccc2)c2nc(-c3ccccc3[N+](=O)[O-])c3cc(OC)c(OC)cc3c12 ZINC000002873521 554396908 /nfs/dbraw/zinc/39/69/08/554396908.db2.gz KTFIOQLPNBQFPS-UHFFFAOYSA-N 0 0 454.486 5.729 50 5 JKBARN Cc1c(C(=O)Nc2c(Cl)cc(Cl)cc2-c2nc3ccccc3s2)cccc1[N+](=O)[O-] ZINC000002881043 554403003 /nfs/dbraw/zinc/40/30/03/554403003.db2.gz PJFXDWWRWSNGAD-UHFFFAOYSA-N 0 0 458.326 6.739 50 5 JKBARN COc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000002924396 554410887 /nfs/dbraw/zinc/41/08/87/554410887.db2.gz PKIWKXMLGVUXRY-UHFFFAOYSA-N 0 0 465.918 6.300 50 5 JKBARN O=c1oc2ccc3ccccc3c2cc1-c1nnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)s1 ZINC000002956096 554412946 /nfs/dbraw/zinc/41/29/46/554412946.db2.gz MZAXXVKOIYMXRG-UHFFFAOYSA-N 0 0 497.963 7.654 50 5 JKBARN Cc1c(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cccc1[N+](=O)[O-] ZINC000002978739 554416282 /nfs/dbraw/zinc/41/62/82/554416282.db2.gz MQWYSBHDVXBZRB-UHFFFAOYSA-N 0 0 499.264 5.568 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cc1[N+](=O)[O-] ZINC000002983606 554418662 /nfs/dbraw/zinc/41/86/62/554418662.db2.gz BXVXOZLZOIRCTR-UHFFFAOYSA-N 0 0 480.477 5.068 50 5 JKBARN CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])ccc3Cl)nc2c1 ZINC000002985672 554419732 /nfs/dbraw/zinc/41/97/32/554419732.db2.gz FPWZFIQTUXOZIT-UHFFFAOYSA-N 0 0 480.933 5.746 50 5 JKBARN O=C1S/C(=C/c2ccccc2OCc2cccc3ccccc32)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000002992935 554421344 /nfs/dbraw/zinc/42/13/44/554421344.db2.gz LSXJRLRIMXJTIY-WGOQTCKBSA-N 0 0 496.544 6.564 50 5 JKBARN COc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)c(C(=O)Nc3ccccc3Cl)s2)cc1 ZINC000003069796 554425534 /nfs/dbraw/zinc/42/55/34/554425534.db2.gz FOKDCUWIAUNZER-UHFFFAOYSA-N 0 0 480.933 6.376 50 5 JKBARN O=C(CCc1ccc([N+](=O)[O-])cc1)c1c(O)cc(Oc2ccccc2)cc1Oc1ccccc1 ZINC000003125010 554426354 /nfs/dbraw/zinc/42/63/54/554426354.db2.gz KBLAVDSOADPJPE-UHFFFAOYSA-N 0 0 455.466 6.701 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(F)cc1)c1ccc(I)cc1 ZINC000003124679 554426407 /nfs/dbraw/zinc/42/64/07/554426407.db2.gz SMXPEQKDCACNJH-UHFFFAOYSA-N 0 0 476.245 5.186 50 5 JKBARN O=C(N[C@@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000003122255 554426475 /nfs/dbraw/zinc/42/64/75/554426475.db2.gz KMISMZNCOBBJRK-SFHVURJKSA-N 0 0 497.791 5.161 50 5 JKBARN Cc1ccc2oc(C(=O)Nc3cc(Sc4nc5ccccc5s4)cc([N+](=O)[O-])c3)cc(=O)c2c1 ZINC000003143954 554427047 /nfs/dbraw/zinc/42/70/47/554427047.db2.gz MYKXQEYQLAIMOK-UHFFFAOYSA-N 0 0 489.534 6.023 50 5 JKBARN O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003183207 554428885 /nfs/dbraw/zinc/42/88/85/554428885.db2.gz ZZYTVIRMHIVAQV-UHFFFAOYSA-N 0 0 499.854 5.320 50 5 JKBARN CCCCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003205308 554430714 /nfs/dbraw/zinc/43/07/14/554430714.db2.gz IPNCCFQXQYHFOD-UHFFFAOYSA-N 0 0 495.923 5.375 50 5 JKBARN Cc1c(Sc2ccccc2[N+](=O)[O-])c2ccccn2c1C(=O)c1ccc(C(=O)c2ccccc2)cc1 ZINC000003216975 554431889 /nfs/dbraw/zinc/43/18/89/554431889.db2.gz FSVKEBZQHVXXGQ-UHFFFAOYSA-N 0 0 492.556 6.769 50 5 JKBARN Cc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2cccc([N+](=O)[O-])c2)CCCC4)cc1Cl ZINC000003260220 554438499 /nfs/dbraw/zinc/43/84/99/554438499.db2.gz HLVJCXKNARNJLI-UHFFFAOYSA-N 0 0 498.029 6.488 50 5 JKBARN O=C(Cc1ccc([N+](=O)[O-])cc1)O[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 ZINC000003262072 554438936 /nfs/dbraw/zinc/43/89/36/554438936.db2.gz YEYLZXIDQBVZTN-NRFANRHFSA-N 0 0 492.837 5.733 50 5 JKBARN O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000003264128 554439115 /nfs/dbraw/zinc/43/91/15/554439115.db2.gz YTVYVPMFPYDVKG-UHFFFAOYSA-N 0 0 483.933 5.423 50 5 JKBARN CCCCCCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1 ZINC000003273856 554440608 /nfs/dbraw/zinc/44/06/08/554440608.db2.gz DWFRRVKITVYNJC-UHFFFAOYSA-N 0 0 473.986 5.818 50 5 JKBARN O=[N+]([O-])c1ccc(Oc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c32)CCC4)cc1 ZINC000003284379 554442919 /nfs/dbraw/zinc/44/29/19/554442919.db2.gz JYAIGSDHGBGPKD-UHFFFAOYSA-N 0 0 469.975 6.826 50 5 JKBARN CC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)c2C1 ZINC000003286745 554443524 /nfs/dbraw/zinc/44/35/24/554443524.db2.gz NXCFRBFSODQAFN-SFHVURJKSA-N 0 0 476.529 5.518 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc21 ZINC000003288244 554443857 /nfs/dbraw/zinc/44/38/57/554443857.db2.gz CRSZCVCUTKYIES-UHFFFAOYSA-N 0 0 497.916 5.329 50 5 JKBARN COc1ccc(C(=O)O[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1[N+](=O)[O-] ZINC000003290479 554444452 /nfs/dbraw/zinc/44/44/52/554444452.db2.gz BUOCJSCXAQLNEI-FQEVSTJZSA-N 0 0 475.284 5.447 50 5 JKBARN C[C@H](OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003297515 554446492 /nfs/dbraw/zinc/44/64/92/554446492.db2.gz ZCMRRPHTCNJONO-INIZCTEOSA-N 0 0 460.442 5.104 50 5 JKBARN Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)/C=C/c4ccc([N+](=O)[O-])cc4)cc3)sc2c1 ZINC000003312392 554449369 /nfs/dbraw/zinc/44/93/69/554449369.db2.gz BTRHXSQVHKLNRO-WLRTZDKTSA-N 0 0 473.510 5.375 50 5 JKBARN COc1ccccc1N(C(=O)c1ccc(C(F)(F)F)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000003333554 554453376 /nfs/dbraw/zinc/45/33/76/554453376.db2.gz LYHKSYVQDDLSSX-UHFFFAOYSA-N 0 0 499.470 6.724 50 5 JKBARN O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)N[C@H]1CCCc2ccccc21 ZINC000003355372 554457183 /nfs/dbraw/zinc/45/71/83/554457183.db2.gz FKCBXFABLMBPJW-NRFANRHFSA-N 0 0 462.527 5.097 50 5 JKBARN CN(c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003374938 554460194 /nfs/dbraw/zinc/46/01/94/554460194.db2.gz ODAKBECNSOYNET-UHFFFAOYSA-N 0 0 489.535 6.468 50 5 JKBARN O=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cn1-c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000003407635 554461873 /nfs/dbraw/zinc/46/18/73/554461873.db2.gz LXTMSNCHELCYBM-UHFFFAOYSA-N 0 0 473.510 5.194 50 5 JKBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)c2cc(C)c(C)cc2C)n1 ZINC000003430931 554463671 /nfs/dbraw/zinc/46/36/71/554463671.db2.gz KKZTVSPDHRZTFK-UHFFFAOYSA-N 0 0 456.545 5.476 50 5 JKBARN CCOc1ccc(Cn2c3ccc(Br)cc3c3nc4ccccc4nc32)cc1OC ZINC000003772265 554470566 /nfs/dbraw/zinc/47/05/66/554470566.db2.gz QMDCXFCWCAZYQP-UHFFFAOYSA-N 0 0 462.347 5.956 50 5 JKBARN O=C(N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl ZINC000003877947 554471668 /nfs/dbraw/zinc/47/16/68/554471668.db2.gz WHFCXMHHBLVEFJ-AWEZNQCLSA-N 0 0 457.528 5.440 50 5 JKBARN O=C(NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1cc([N+](=O)[O-])ccc1Cl ZINC000004089737 554472794 /nfs/dbraw/zinc/47/27/94/554472794.db2.gz PEVINQITIRQTIH-UHFFFAOYSA-N 0 0 488.312 5.232 50 5 JKBARN CC(C)(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)ccc3o2)cc1 ZINC000004122608 554474757 /nfs/dbraw/zinc/47/47/57/554474757.db2.gz IXHJNSFXRDHTMK-UHFFFAOYSA-N 0 0 484.556 6.553 50 5 JKBARN C[C@H](CC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)CC1)CC(C)(C)C ZINC000004209665 554476367 /nfs/dbraw/zinc/47/63/67/554476367.db2.gz MNJVNECHMCLDNF-LJQANCHMSA-N 0 0 481.597 5.350 50 5 JKBARN CC(C)OC(=O)c1c(C(=O)OC(C)C)c2c3ccccc3ccn2c1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004542532 554478310 /nfs/dbraw/zinc/47/83/10/554478310.db2.gz PHLINBDMWPXOQM-UHFFFAOYSA-N 0 0 488.496 5.362 50 5 JKBARN O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl ZINC000004543117 554478424 /nfs/dbraw/zinc/47/84/24/554478424.db2.gz CXXYESFMAHSHJY-UHFFFAOYSA-N 0 0 499.137 6.713 50 5 JKBARN Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000006142224 554508407 /nfs/dbraw/zinc/50/84/07/554508407.db2.gz LRWWNHUICUQUJF-UHFFFAOYSA-N 0 0 472.501 5.018 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nc3nc4ccccc4nc3n2-c2ccc(OC(F)(F)F)cc2)cc1 ZINC000006143777 554509095 /nfs/dbraw/zinc/50/90/95/554509095.db2.gz PDRUASLBXSXUCL-UHFFFAOYSA-N 0 0 451.364 5.443 50 5 JKBARN CCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c1=O ZINC000006150718 554512120 /nfs/dbraw/zinc/51/21/20/554512120.db2.gz PIALFFGKDJDHAR-UHFFFAOYSA-N 0 0 489.579 6.438 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc([C@@H](C)CC)cc2)c(=O)n1CCC(C)C ZINC000006150811 554512174 /nfs/dbraw/zinc/51/21/74/554512174.db2.gz QHUAQVFCUUIJSE-IBGZPJMESA-N 0 0 467.617 6.406 50 5 JKBARN COc1ccc2c(c1)c(/C=C/c1nc3ccccc3c(=O)n1-c1ccccc1[N+](=O)[O-])c(C)n2C ZINC000006177628 554515254 /nfs/dbraw/zinc/51/52/54/554515254.db2.gz MOOOEKUXYJZQIU-FYWRMAATSA-N 0 0 466.497 5.273 50 5 JKBARN Cc1ccc(Nc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)cc1 ZINC000006245477 554522007 /nfs/dbraw/zinc/52/20/07/554522007.db2.gz SOZJZSGIKOGQIS-UHFFFAOYSA-N 0 0 474.560 7.290 50 5 JKBARN Cc1ccc2[nH]c3c(cc(OC(=O)c4ccccc4)c4c(=O)c5ccccc5c(=O)c34)sc2c1 ZINC000006281972 554525613 /nfs/dbraw/zinc/52/56/13/554525613.db2.gz LEYAHRWQBZWNIG-UHFFFAOYSA-N 0 0 463.514 5.937 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000006924982 554562474 /nfs/dbraw/zinc/56/24/74/554562474.db2.gz MLWVGOLPNXWRCB-JTHBVZDNSA-N 0 0 480.318 5.608 50 5 JKBARN O=C1N/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000006975278 554563081 /nfs/dbraw/zinc/56/30/81/554563081.db2.gz BIPVMOCMQSUOSI-LICLKQGHSA-N 0 0 458.257 5.255 50 5 JKBARN COc1ccc(N2C(=O)c3cccc4c(Nc5cccc(Cl)c5)c([N+](=O)[O-])cc(c43)C2=O)cc1 ZINC000008385908 554568888 /nfs/dbraw/zinc/56/88/88/554568888.db2.gz ZLUDFXPUDMZZSD-UHFFFAOYSA-N 0 0 473.872 5.954 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc(-c2ccc(Br)cc2)nc2ccccc21 ZINC000008396396 554571184 /nfs/dbraw/zinc/57/11/84/554571184.db2.gz SRHINQRSECENQA-UHFFFAOYSA-N 0 0 493.273 5.733 50 5 JKBARN CCOc1ccc(-c2cc(C(=O)Nc3ccc(OCC)cc3[N+](=O)[O-])c3ccccc3n2)cc1 ZINC000008396614 554571469 /nfs/dbraw/zinc/57/14/69/554571469.db2.gz HMGGTXRMYTVUCM-UHFFFAOYSA-N 0 0 457.486 5.860 50 5 JKBARN Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000008426759 554582044 /nfs/dbraw/zinc/58/20/44/554582044.db2.gz RBONWUDRQGSACW-FYYLOGMGSA-N 0 0 464.319 5.908 50 5 JKBARN COc1ccc(-c2nc3ccccc3c(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2C)cc1 ZINC000008430835 554583939 /nfs/dbraw/zinc/58/39/39/554583939.db2.gz RTZOJIDAZPAXAJ-UHFFFAOYSA-N 0 0 482.540 5.089 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)c1 ZINC000008439916 554590801 /nfs/dbraw/zinc/59/08/01/554590801.db2.gz WHJXGTMGKLRQCC-FXAWDEMLSA-N 0 0 456.321 5.661 50 5 JKBARN COc1ccc(-c2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCCCC5)o2)c([N+](=O)[O-])c1 ZINC000008442367 554591896 /nfs/dbraw/zinc/59/18/96/554591896.db2.gz IAHXKLVFVROHEB-UHFFFAOYSA-N 0 0 451.504 5.487 50 5 JKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000008442601 554592116 /nfs/dbraw/zinc/59/21/16/554592116.db2.gz ZIXFZQGMXJPLFG-RUZDIDTESA-N 0 0 489.000 7.344 50 5 JKBARN Cc1ccc(C)c(-c2csc(N3N=C(c4cc(C)ccc4C)C[C@H]3c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000008442598 554592117 /nfs/dbraw/zinc/59/21/17/554592117.db2.gz MEMYTZLMOZVOCO-MHZLTWQESA-N 0 0 482.609 7.308 50 5 JKBARN CCOc1cc([C@@H]2Nc3sc4c(c3C(=O)N2)CCCC4)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008442406 554592124 /nfs/dbraw/zinc/59/21/24/554592124.db2.gz HGDJUDSTHCUHSR-QFIPXVFZSA-N 0 0 493.541 5.007 50 5 JKBARN Cc1ccc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000008444386 554593956 /nfs/dbraw/zinc/59/39/56/554593956.db2.gz NVTHZAJTMGEYJK-UHFFFAOYSA-N 0 0 462.303 6.133 50 5 JKBARN Cc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1Br ZINC000008448829 554595817 /nfs/dbraw/zinc/59/58/17/554595817.db2.gz RAWMAQZWNCMRLP-UHFFFAOYSA-N 0 0 486.709 6.380 50 5 JKBARN CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008449350 554596236 /nfs/dbraw/zinc/59/62/36/554596236.db2.gz WKFVJEUYHNQGMM-WPSZSDGUSA-N 0 0 467.518 5.252 50 5 JKBARN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000008450174 554596433 /nfs/dbraw/zinc/59/64/33/554596433.db2.gz RXMDQFRLQSORPD-VWQFJMCTSA-N 0 0 467.518 5.252 50 5 biogenic JKBARN Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000008590631 554602582 /nfs/dbraw/zinc/60/25/82/554602582.db2.gz DOYQHRRMYMSHDY-UHFFFAOYSA-N 0 0 492.919 5.454 50 5 JKBARN Cc1cccc2oc3cc(NCCN(C)Cc4ccccc4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 ZINC000008738611 554640339 /nfs/dbraw/zinc/64/03/39/554640339.db2.gz NPQATMXJGKEPCE-UHFFFAOYSA-N 0 0 489.575 5.793 50 5 JKBARN COc1ccc([C@@H]2Oc3ccc([N+](=O)[O-])cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC ZINC000008739025 554640697 /nfs/dbraw/zinc/64/06/97/554640697.db2.gz QICAGNBWMHRRCN-RDPSFJRHSA-N 0 0 465.893 5.508 50 5 JKBARN Cc1cc(C)cc(-n2c(C)nc3c(c4nc5ccccc5nc4n3-c3ccc(C)c(C)c3)c2=O)c1 ZINC000008739827 554641552 /nfs/dbraw/zinc/64/15/52/554641552.db2.gz PYXXKWPVZRVKMV-UHFFFAOYSA-N 0 0 459.553 5.815 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000008743206 554646029 /nfs/dbraw/zinc/64/60/29/554646029.db2.gz JAWFJONXBRYERJ-FYYLOGMGSA-N 0 0 470.312 6.153 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)sc2c1CC[C@H](C)C2 ZINC000008753736 554655426 /nfs/dbraw/zinc/65/54/26/554655426.db2.gz QFELLHJUBAJUHQ-ZDUSSCGKSA-N 0 0 484.530 5.479 50 5 JKBARN O=c1cc(CSc2nc3ccccc3c3nc4ccccc4n32)nc2ccc(Br)cn12 ZINC000008760677 554661438 /nfs/dbraw/zinc/66/14/38/554661438.db2.gz MLLMLMDOBGOTIT-UHFFFAOYSA-N 0 0 488.370 5.098 50 5 JKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3ccc(C)cc3)cc21 ZINC000008765770 554666532 /nfs/dbraw/zinc/66/65/32/554666532.db2.gz QCYHUHJTTKSRCN-UHFFFAOYSA-N 0 0 492.509 5.196 50 5 JKBARN Cc1noc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)c1-c1ccc(Br)cc1 ZINC000008767673 554668161 /nfs/dbraw/zinc/66/81/61/554668161.db2.gz RJTCONYOHVUZLU-UHFFFAOYSA-N 0 0 481.302 6.272 50 5 JKBARN Cc1cccc(-n2c(=O)c3cc(Br)ccc3nc2/C=C/c2ccc([N+](=O)[O-])cc2)c1 ZINC000008767475 554668191 /nfs/dbraw/zinc/66/81/91/554668191.db2.gz VAVOUWXRAXCEHC-KPKJPENVSA-N 0 0 462.303 5.535 50 5 JKBARN Cc1ccc(C(C)C)c(Oc2cc(Oc3ccc4oc5ccccc5c4c3)cc([N+](=O)[O-])c2)c1 ZINC000008781394 554678451 /nfs/dbraw/zinc/67/84/51/554678451.db2.gz WUOIHLVOCXOPGI-UHFFFAOYSA-N 0 0 453.494 8.511 50 5 JKBARN CCc1ccc([C@H]2CN3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 ZINC000008789809 554682759 /nfs/dbraw/zinc/68/27/59/554682759.db2.gz WZWPSWFWXBLSCS-DFHRPNOPSA-N 0 0 480.524 5.468 50 5 biogenic JKBARN COc1ccc2c3nccc4c5cc(OCc6c(F)cccc6F)ccc5n(c43)c(=O)c2c1OC ZINC000008792255 554685539 /nfs/dbraw/zinc/68/55/39/554685539.db2.gz ABFMKYWKVCPHOW-UHFFFAOYSA-N 0 0 472.447 5.466 50 5 biogenic JKBARN C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCCCc1ccccc1 ZINC000008792212 554685554 /nfs/dbraw/zinc/68/55/54/554685554.db2.gz PIHNWVVJBDGPAW-IBGZPJMESA-N 0 0 475.548 5.108 50 5 biogenic JKBARN COc1ccc2c3nccc4c5cc(OCc6ccc(F)cc6)ccc5n(c43)c(=O)c2c1OC ZINC000008792384 554685834 /nfs/dbraw/zinc/68/58/34/554685834.db2.gz YDRPNHNYNYSMRA-UHFFFAOYSA-N 0 0 454.457 5.327 50 5 biogenic JKBARN COc1ccc2c3nccc4c5cc(OCc6ccc(Cl)cc6)ccc5n(c43)c(=O)c2c1OC ZINC000008792399 554686030 /nfs/dbraw/zinc/68/60/30/554686030.db2.gz OAFUXJIXPWGISD-UHFFFAOYSA-N 0 0 470.912 5.842 50 5 biogenic JKBARN O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000008814652 554696996 /nfs/dbraw/zinc/69/69/96/554696996.db2.gz KYZAASBXAGYRAC-UHFFFAOYSA-N 0 0 483.899 6.724 50 5 JKBARN C[C@@H](CCc1ccccc1)Nc1cc(N2CCN(C(=O)c3ccccc3F)CC2)ccc1[N+](=O)[O-] ZINC000008816315 554698100 /nfs/dbraw/zinc/69/81/00/554698100.db2.gz QEHVSUWHUQFFAB-FQEVSTJZSA-N 0 0 476.552 5.130 50 5 JKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000008816632 554698472 /nfs/dbraw/zinc/69/84/72/554698472.db2.gz JLXQMCMACJFAOW-GOSISDBHSA-N 0 0 464.953 5.384 50 5 JKBARN CC(C)c1ccc(CNc2cc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])cc1 ZINC000008816623 554698484 /nfs/dbraw/zinc/69/84/84/554698484.db2.gz RWKJJXXLECWZFV-UHFFFAOYSA-N 0 0 493.007 5.946 50 5 JKBARN Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccc(Cl)cc4)c3)CC2)c1 ZINC000008816634 554698486 /nfs/dbraw/zinc/69/84/86/554698486.db2.gz DBXYIMQUMLBIJQ-UHFFFAOYSA-N 0 0 464.953 5.131 50 5 JKBARN Cc1ccc(-c2nn3c4ccc(Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cc4nc3c3ccccc32)cc1 ZINC000008817816 554700892 /nfs/dbraw/zinc/70/08/92/554700892.db2.gz KRDIBPJCWYKVRU-UHFFFAOYSA-N 0 0 490.479 6.571 50 5 JKBARN CCN(CC)S(=O)(=O)c1ccc(Oc2nc(-c3cccs3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000008824940 554712605 /nfs/dbraw/zinc/71/26/05/554712605.db2.gz BGOVOWZWSXHXGC-UHFFFAOYSA-N 0 0 484.559 5.089 50 5 JKBARN Cc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000008827412 554717272 /nfs/dbraw/zinc/71/72/72/554717272.db2.gz QRIVLAPSVABSSS-GOSISDBHSA-N 0 0 467.890 5.178 50 5 JKBARN C[C@@H](CCc1ccccc1)n1cnc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c1=O ZINC000008836070 554735591 /nfs/dbraw/zinc/73/55/91/554735591.db2.gz HKNRWIJKSFKKAB-IBGZPJMESA-N 0 0 493.998 6.190 50 5 JKBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000008836291 554736151 /nfs/dbraw/zinc/73/61/51/554736151.db2.gz HEYRQRZNXYCFGP-UHFFFAOYSA-N 0 0 480.564 5.719 50 5 JKBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Br)c(C)c2)c1=O ZINC000008836819 554737077 /nfs/dbraw/zinc/73/70/77/554737077.db2.gz PFHBRTCKKSFMRD-UHFFFAOYSA-N 0 0 490.405 5.935 50 5 JKBARN CC[C@@H](C)n1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(C(F)(F)F)c2)c1=O ZINC000008836806 554737107 /nfs/dbraw/zinc/73/71/07/554737107.db2.gz WSFZGFBXDNZLCK-GFCCVEGCSA-N 0 0 471.870 5.927 50 5 JKBARN Cc1ccccc1-n1c2nc3ccccc3nc2c2c1nc(C)n(Cc1ccccc1Cl)c2=O ZINC000008836755 554737095 /nfs/dbraw/zinc/73/70/95/554737095.db2.gz KJZMYWVHNGSTLK-UHFFFAOYSA-N 0 0 465.944 5.602 50 5 JKBARN CCn1c(C[S@](=O)Cc2ccc(Cl)cc2Cl)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000008855289 554750977 /nfs/dbraw/zinc/75/09/77/554750977.db2.gz FJYGJQQUVASPQQ-PMERELPUSA-N 0 0 485.418 5.254 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCC(c3cc(-c4cccc(C(F)(F)F)c4)n[nH]3)CC2)cc1C(F)(F)F ZINC000008857439 554753855 /nfs/dbraw/zinc/75/38/55/554753855.db2.gz CRJJLXMCHFKVKQ-UHFFFAOYSA-N 0 0 484.400 6.407 50 5 JKBARN COc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc32)cc1[N+](=O)[O-] ZINC000008861318 554758271 /nfs/dbraw/zinc/75/82/71/554758271.db2.gz OAQGQBZDYFPKCZ-UHFFFAOYSA-N 0 0 456.454 5.167 50 5 JKBARN CC[C@H](NS(=O)(=O)c1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1)C12CC3CC(CC(C3)C1)C2 ZINC000008868046 554761674 /nfs/dbraw/zinc/76/16/74/554761674.db2.gz DTAOUQILWHMKKA-XJVZSZGSSA-N 0 0 497.617 5.120 50 5 JKBARN CCOP(=O)(OCC)c1nc(Cc2ccc([N+](=O)[O-])cc2)oc1NCc1ccccc1Cl ZINC000008868916 554762634 /nfs/dbraw/zinc/76/26/34/554762634.db2.gz VAHFKQPBQMVRLJ-UHFFFAOYSA-N 0 0 479.857 5.331 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nc(=S)c3c(n2-c2ccc(Cc4ccncc4)cc2)CCCC3)cc1 ZINC000008871985 554768147 /nfs/dbraw/zinc/76/81/47/554768147.db2.gz AHYCCIIDUOKKNC-UHFFFAOYSA-N 0 0 454.555 6.042 50 5 JKBARN COc1ccc2c3nc(C(=O)N[C@H](C)c4ccccc4)cc4c5ccccc5n(c43)c(=O)c2c1OC ZINC000008878793 554774287 /nfs/dbraw/zinc/77/42/87/554774287.db2.gz WFVIHXRZQAIZES-MRXNPFEDSA-N 0 0 477.520 5.100 50 5 biogenic JKBARN COc1cc(C(=O)OCc2nnc(-c3ccccc3)o2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000008884158 554778611 /nfs/dbraw/zinc/77/86/11/554778611.db2.gz LZRXYXDKJWLGON-UHFFFAOYSA-N 0 0 481.848 5.456 50 5 JKBARN O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008885099 554779105 /nfs/dbraw/zinc/77/91/05/554779105.db2.gz UFZMYWMIRNAVQJ-UHFFFAOYSA-N 0 0 478.961 5.487 50 5 JKBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C ZINC000008885833 554779143 /nfs/dbraw/zinc/77/91/43/554779143.db2.gz USXQLNOIQKVAAQ-FOIQADDNSA-N 0 0 466.567 5.039 50 5 JKBARN CCc1ccc(NC(=O)CSc2nc3c4ccccc4[nH]c3c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008923751 554821086 /nfs/dbraw/zinc/82/10/86/554821086.db2.gz UCKUATZNYJFNTD-UHFFFAOYSA-N 0 0 499.552 5.068 50 5 JKBARN O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)Nc1cc(Cl)ccc1Cl ZINC000008935177 554829900 /nfs/dbraw/zinc/82/99/00/554829900.db2.gz LKEBHHAHYRJCAT-UHFFFAOYSA-N 0 0 476.272 6.173 50 5 JKBARN O=c1c2ccc3c4ccc(Br)cc4c(=O)c4ccc(c5ccc(Br)cc15)c2c43 ZINC000008935160 554829943 /nfs/dbraw/zinc/82/99/43/554829943.db2.gz SMLJXADQTZYMKX-UHFFFAOYSA-N 0 0 490.150 6.574 50 5 JKBARN Cc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3n2)cc1 ZINC000008983730 554847885 /nfs/dbraw/zinc/84/78/85/554847885.db2.gz QFEYKZHHESRALC-NTCAYCPXSA-N 0 0 465.469 5.549 50 5 JKBARN CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000009007634 554860960 /nfs/dbraw/zinc/86/09/60/554860960.db2.gz NSWZYRVHOUDSPW-UHFFFAOYSA-N 0 0 456.951 6.704 50 5 JKBARN CC(=O)N(c1nc(COC(=O)c2cccc(C)c2[N+](=O)[O-])cs1)c1cccc(C(F)(F)F)c1 ZINC000009022245 554867219 /nfs/dbraw/zinc/86/72/19/554867219.db2.gz NCMXPHTWPHWSHL-UHFFFAOYSA-N 0 0 479.436 5.420 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c1 ZINC000009057011 554876137 /nfs/dbraw/zinc/87/61/37/554876137.db2.gz RZROUMZDOBVLDG-RBBKRZOGSA-N 0 0 468.282 5.739 50 5 JKBARN COc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000009056990 554876144 /nfs/dbraw/zinc/87/61/44/554876144.db2.gz YGFFGMMBBTZCFO-UHFFFAOYSA-N 0 0 468.296 6.378 50 5 JKBARN O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1)c1cccc(Br)c1 ZINC000009057737 554876959 /nfs/dbraw/zinc/87/69/59/554876959.db2.gz IXVJSVKZKOIXOJ-UDWIEESQSA-N 0 0 463.291 5.162 50 5 JKBARN CC1(C)C[C@](C)(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1C(=O)c1ccc(Br)cc1 ZINC000009071246 554886181 /nfs/dbraw/zinc/88/61/81/554886181.db2.gz IRGYHNOZDUERRG-RUZDIDTESA-N 0 0 479.374 6.492 50 5 JKBARN CCC1=NN(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000009075425 554886772 /nfs/dbraw/zinc/88/67/72/554886772.db2.gz CFXJCALTKUICOP-VWLOTQADSA-N 0 0 471.542 5.495 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(-c2ccccc2)nc2c(C)cc(Br)cc12 ZINC000009087719 554889463 /nfs/dbraw/zinc/88/94/63/554889463.db2.gz NWBIZEPWHVWCCH-UHFFFAOYSA-N 0 0 492.329 6.142 50 5 JKBARN COc1ccc(-c2nc(-c3ccccc3)c(-c3cc([N+](=O)[O-])ccc3C)[nH]2)cc1Br ZINC000009088458 554890219 /nfs/dbraw/zinc/89/02/19/554890219.db2.gz NYVSCLIPJMBIGP-UHFFFAOYSA-N 0 0 464.319 6.398 50 5 JKBARN Cn1c2ccccc2c(=O)c(-c2ccc(Cl)c(Cl)c2)c1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009089883 554890569 /nfs/dbraw/zinc/89/05/69/554890569.db2.gz JQAPJIRPRNVRKC-UHFFFAOYSA-N 0 0 468.296 5.673 50 5 JKBARN Cc1ccc2oc3cc(NCCN4CCC(C)CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000009108916 554897472 /nfs/dbraw/zinc/89/74/72/554897472.db2.gz DXVCSRMXYUQSJC-UHFFFAOYSA-N 0 0 467.569 5.393 50 5 JKBARN Cn1c2ccccc2c(=O)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009109185 554897611 /nfs/dbraw/zinc/89/76/11/554897611.db2.gz WCIFMQZWWKIGAU-UHFFFAOYSA-N 0 0 467.403 5.385 50 5 JKBARN Cn1c2ccccc2c(=O)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009111489 554898732 /nfs/dbraw/zinc/89/87/32/554898732.db2.gz RCDCZYVZYRMGCY-UHFFFAOYSA-N 0 0 467.403 5.385 50 5 JKBARN COc1ccc(-n2cc(OC(=O)CC(C)C)c3c4nc5ccccc5n4c(CC(C)C)nc32)cc1 ZINC000009123786 554914431 /nfs/dbraw/zinc/91/44/31/554914431.db2.gz ZSNYZGWUXLSWLT-UHFFFAOYSA-N 0 0 470.573 5.985 50 5 JKBARN CCCCC(=O)Oc1cn(CCc2ccc(OC)cc2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009124086 554914966 /nfs/dbraw/zinc/91/49/66/554914966.db2.gz CBCAUCVJLPLGRO-UHFFFAOYSA-N 0 0 498.627 6.527 50 5 JKBARN CCCC(=O)Oc1cn(-c2ccc(OC)c(OC)c2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009124134 554915046 /nfs/dbraw/zinc/91/50/46/554915046.db2.gz CMPVRAITBLLLCS-UHFFFAOYSA-N 0 0 472.545 5.502 50 5 JKBARN CC(C)C(=O)Oc1cn(-c2ccc(Cl)c(Cl)c2)c2nc(C(C)C)n3c4ccccc4nc3c12 ZINC000009124298 554915260 /nfs/dbraw/zinc/91/52/60/554915260.db2.gz LVCBCAIJIICXLY-UHFFFAOYSA-N 0 0 481.383 6.818 50 5 JKBARN COc1ccc(Cn2cc(OC(=O)C(C)C)c3c4nc5ccccc5n4c(C(C)C)nc32)c(OC)c1 ZINC000009124232 554915277 /nfs/dbraw/zinc/91/52/77/554915277.db2.gz DNORCDLLYWKAFS-UHFFFAOYSA-N 0 0 486.572 5.588 50 5 JKBARN CCCC(=O)Oc1cn(-c2ccc(Cl)c(Cl)c2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009124340 554915516 /nfs/dbraw/zinc/91/55/16/554915516.db2.gz XYGKCSYBQPPPJI-UHFFFAOYSA-N 0 0 481.383 6.791 50 5 JKBARN CCCCC(=O)Oc1cn(CCCN2CCCC2=O)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009124502 554915877 /nfs/dbraw/zinc/91/58/77/554915877.db2.gz ISRHERUMGDNFKV-UHFFFAOYSA-N 0 0 489.620 5.288 50 5 JKBARN CCCCC(=O)Oc1cn(CCC2=CCCCC2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009124583 554915909 /nfs/dbraw/zinc/91/59/09/554915909.db2.gz RXNADAQPRAOSSC-UHFFFAOYSA-N 0 0 472.633 7.166 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000009127611 554922949 /nfs/dbraw/zinc/92/29/49/554922949.db2.gz VTRYPVFNZMCXQB-MRXNPFEDSA-N 0 0 487.541 5.242 50 5 JKBARN Cc1ccc(-n2c(Sc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])nnc2-c2ccccc2)cc1C ZINC000009130825 554931097 /nfs/dbraw/zinc/93/10/97/554931097.db2.gz QJGDAHUSGLOTQD-UHFFFAOYSA-N 0 0 480.571 5.014 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCNc1nc(N2CCCC2)nc2ccccc21 ZINC000009158341 554948141 /nfs/dbraw/zinc/94/81/41/554948141.db2.gz LFRPTUJDLMQGRS-UHFFFAOYSA-N 0 0 460.460 5.071 50 5 JKBARN COc1cccc([C@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)c1OC ZINC000009187431 554959907 /nfs/dbraw/zinc/95/99/07/554959907.db2.gz IJAVZDHUIOVMMN-QFIPXVFZSA-N 0 0 468.465 5.010 50 5 JKBARN COc1ccc(Cl)cc1-c1nnc(SCC(=O)c2cc([N+](=O)[O-])ccc2Br)o1 ZINC000009191361 554963698 /nfs/dbraw/zinc/96/36/98/554963698.db2.gz YQBLSZZHXWTTAZ-UHFFFAOYSA-N 0 0 484.715 5.044 50 5 JKBARN COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009192539 554965558 /nfs/dbraw/zinc/96/55/58/554965558.db2.gz BCRPTMMQWSPENN-QHCPKHFHSA-N 0 0 490.899 5.151 50 5 JKBARN Cc1c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ccccc2o1 ZINC000009192624 554965798 /nfs/dbraw/zinc/96/57/98/554965798.db2.gz SFWIEVXXFIBSPO-UHFFFAOYSA-N 0 0 456.502 5.954 50 5 JKBARN CCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)c(C)c2)c1=O ZINC000009193131 554966790 /nfs/dbraw/zinc/96/67/90/554966790.db2.gz MTBLHNMIXROMAB-UHFFFAOYSA-N 0 0 462.351 5.073 50 5 JKBARN Cc1ccc(C(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-] ZINC000009203186 554973538 /nfs/dbraw/zinc/97/35/38/554973538.db2.gz WXLCDYABQWBARP-UHFFFAOYSA-N 0 0 486.830 5.110 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1 ZINC000009209922 554979276 /nfs/dbraw/zinc/97/92/76/554979276.db2.gz NEQWCIJYNLWUAJ-WMZHIEFXSA-N 0 0 494.301 5.328 50 5 JKBARN CC(C)Oc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)c4ccccc4)c3)CC2)cc1 ZINC000009211572 554981548 /nfs/dbraw/zinc/98/15/48/554981548.db2.gz BPQXFBLOFCXDNA-NRFANRHFSA-N 0 0 488.588 5.518 50 5 JKBARN O=C(COC(=O)c1ccc2noc(-c3ccccc3)c2c1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009223466 554993803 /nfs/dbraw/zinc/99/38/03/554993803.db2.gz KFYPDMCOALDBSL-UHFFFAOYSA-N 0 0 485.374 5.217 50 5 JKBARN O=C1S/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000009232841 555005300 /nfs/dbraw/zinc/00/53/00/555005300.db2.gz RPBPKYMABFRHLC-LPYMAVHISA-N 0 0 464.474 5.549 50 5 JKBARN O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000009233105 555005733 /nfs/dbraw/zinc/00/57/33/555005733.db2.gz UIJBJDPYSSDRMK-VXLYETTFSA-N 0 0 475.309 6.398 50 5 JKBARN COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(Cc4ccccc4[N+](=O)[O-])C3=O)cc2)cc1 ZINC000009233143 555005752 /nfs/dbraw/zinc/00/57/52/555005752.db2.gz XMYNVGJOQYQDIG-HYARGMPZSA-N 0 0 490.493 5.059 50 5 JKBARN CC(C)(C)OC(=O)NCC1CCC(C(=O)Oc2cc3oc(=O)c4ccccc4c3cc2Cl)CC1 ZINC000009234168 555007572 /nfs/dbraw/zinc/00/75/72/555007572.db2.gz FBVMHQYLXVTJPK-UHFFFAOYSA-N 0 0 485.964 5.836 50 5 JKBARN CCCCC(=O)Oc1cn(-c2ccc(C(C)C)cc2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009243225 555018211 /nfs/dbraw/zinc/01/82/11/555018211.db2.gz MNHUFXTZNRBHPR-UHFFFAOYSA-N 0 0 482.628 7.388 50 5 JKBARN COc1cc(OC)cc(-n2cc(OC(=O)C(C)C)c3c4nc5ccccc5n4c(C(C)C)nc32)c1 ZINC000009243331 555018289 /nfs/dbraw/zinc/01/82/89/555018289.db2.gz BYCPCBXBRKRSHP-UHFFFAOYSA-N 0 0 472.545 5.528 50 5 JKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3cccc4ccccc43)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009271824 555044749 /nfs/dbraw/zinc/04/47/49/555044749.db2.gz URRPHSCTITZNQU-OAQYLSRUSA-N 0 0 480.568 5.884 50 5 JKBARN C[C@@H](OC(=O)c1cc2c(s1)CCCCC2)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009284138 555056660 /nfs/dbraw/zinc/05/66/60/555056660.db2.gz ZCGPYALUKSIHQS-LLVKDONJSA-N 0 0 456.442 5.128 50 5 JKBARN C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009284599 555058154 /nfs/dbraw/zinc/05/81/54/555058154.db2.gz YDRLNLPWNCJJLM-CYBMUJFWSA-N 0 0 491.495 5.250 50 5 JKBARN Cc1ccc(C)c(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000009290842 555065205 /nfs/dbraw/zinc/06/52/05/555065205.db2.gz GAKKYNOMRHWHNP-ISKFKSNPSA-N 0 0 478.346 6.216 50 5 JKBARN Cc1nc2c3c4c(sc3n3c(SCc5ccc(Br)cc5)nnc3n2n1)CCCC4 ZINC000009292283 555067370 /nfs/dbraw/zinc/06/73/70/555067370.db2.gz GYKZMGYWWIVMOS-UHFFFAOYSA-N 0 0 485.436 5.229 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 ZINC000009309037 555083194 /nfs/dbraw/zinc/08/31/94/555083194.db2.gz YAYVMQCXIONAER-UHFFFAOYSA-N 0 0 457.342 6.442 50 5 JKBARN CCCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c1=O ZINC000009309943 555085502 /nfs/dbraw/zinc/08/55/02/555085502.db2.gz YXOIAQNVRCQLEN-UHFFFAOYSA-N 0 0 455.562 5.104 50 5 JKBARN COc1ccccc1C(=O)Nc1ccc2c(c1)nc1c3ccccc3c(-c3ccc(Cl)cc3)nn21 ZINC000009311087 555087289 /nfs/dbraw/zinc/08/72/89/555087289.db2.gz NLQXTJKFWUHSTD-UHFFFAOYSA-N 0 0 478.939 6.617 50 5 JKBARN Nc1c(C(=O)Nc2cccc(Cl)c2Cl)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009316910 555091902 /nfs/dbraw/zinc/09/19/02/555091902.db2.gz GKEPDMQIPOCAAL-UHFFFAOYSA-N 0 0 469.284 5.220 50 5 JKBARN COc1ccc(C)c2sc(N(Cc3ccncc3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc21 ZINC000009317704 555093093 /nfs/dbraw/zinc/09/30/93/555093093.db2.gz VOWJAEKSPQLPAQ-UXBLZVDNSA-N 0 0 460.515 5.163 50 5 JKBARN COc1ccc(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)n2)cc1Br ZINC000009345408 555111335 /nfs/dbraw/zinc/11/13/35/555111335.db2.gz MXFVUKPWIPNYTI-UHFFFAOYSA-N 0 0 468.716 5.395 50 5 JKBARN O=C(CC12CC3CC(C1)CC(CC(=O)Nc1cccc([N+](=O)[O-])c1)(C3)C2)Nc1cccc([N+](=O)[O-])c1 ZINC000009354634 555118961 /nfs/dbraw/zinc/11/89/61/555118961.db2.gz PFIHJHOEDVWRPL-UHFFFAOYSA-N 0 0 492.532 5.447 50 5 JKBARN O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1nc2ccccc2s1 ZINC000009359630 555123348 /nfs/dbraw/zinc/12/33/48/555123348.db2.gz MDUYHLUHXJXDJG-FQEVSTJZSA-N 0 0 455.451 5.061 50 5 JKBARN Cc1ccc(-c2cc(C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)c3cc(Br)cc(C)c3n2)cc1 ZINC000009371782 555133907 /nfs/dbraw/zinc/13/39/07/555133907.db2.gz PCCLDNABYWXSTR-UHFFFAOYSA-N 0 0 490.357 6.750 50 5 JKBARN Cc1cc(Br)cc2c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc(-c3ccc(Cl)cc3)nc12 ZINC000009371748 555133911 /nfs/dbraw/zinc/13/39/11/555133911.db2.gz MDKAFDRNOCXHES-UHFFFAOYSA-N 0 0 496.748 6.787 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](Sc1nnc2sc3ccccc3n12)c1ccccc1 ZINC000009373677 555135665 /nfs/dbraw/zinc/13/56/65/555135665.db2.gz PILXFOWYQSMJIY-LJQANCHMSA-N 0 0 495.973 5.978 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc(C(C)C)cc1)N(C(=O)c1ccccc1[N+](=O)[O-])CC2 ZINC000009391341 555154342 /nfs/dbraw/zinc/15/43/42/555154342.db2.gz VQXLHMYYSCMOTR-RUZDIDTESA-N 0 0 490.556 5.554 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)c1ccccc1[N+](=O)[O-])CC2 ZINC000009391363 555154588 /nfs/dbraw/zinc/15/45/88/555154588.db2.gz GZIMRVWKNIRHFQ-DEOSSOPVSA-N 0 0 476.529 5.047 50 5 JKBARN Cc1ccc(C(=O)NCCn2cc(SCc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1C ZINC000009391934 555156305 /nfs/dbraw/zinc/15/63/05/555156305.db2.gz DYSBYFBRWVZPSH-UHFFFAOYSA-N 0 0 459.571 5.889 50 5 JKBARN Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2C)c([N+](=O)[O-])c1 ZINC000009403935 555162226 /nfs/dbraw/zinc/16/22/26/555162226.db2.gz AJWXWLFQNLDAQN-UHFFFAOYSA-N 0 0 494.964 5.239 50 5 JKBARN O=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1cc(-c2cccs2)nc2ccccc21 ZINC000009404079 555162399 /nfs/dbraw/zinc/16/23/99/555162399.db2.gz USLVPIIHLMMWML-UHFFFAOYSA-N 0 0 464.553 6.309 50 5 JKBARN COc1cc([C@@H](C[N+](=O)[O-])c2c3ccccc3[nH]c2-c2ccc(Cl)cc2)cc(OC)c1OC ZINC000009404643 555163129 /nfs/dbraw/zinc/16/31/29/555163129.db2.gz ZQZCSTCVESRLMW-LJQANCHMSA-N 0 0 466.921 5.923 50 5 JKBARN COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cc2c(ccc3ccccc32)oc1=O ZINC000009404715 555163276 /nfs/dbraw/zinc/16/32/76/555163276.db2.gz YYUNKNUCMFVZJE-UHFFFAOYSA-N 0 0 455.491 5.714 50 5 JKBARN CC1(C)Cc2c3c(nc(-c4ccco4)c2CO1)sc1c3ncn(Cc2ccc([N+](=O)[O-])cc2)c1=O ZINC000009423097 555188025 /nfs/dbraw/zinc/18/80/25/555188025.db2.gz OPKWHTDDNOKSQV-UHFFFAOYSA-N 0 0 488.525 5.074 50 5 JKBARN Cc1cc(C(C)(C)c2ccc(Oc3cccc([N+](=O)[O-])c3)c(C)c2)ccc1Oc1cccc([N+](=O)[O-])c1 ZINC000009426040 555190809 /nfs/dbraw/zinc/19/08/09/555190809.db2.gz VHEVZUZFMKDJDG-UHFFFAOYSA-N 0 0 498.535 8.030 50 5 JKBARN O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1cc(=O)oc2ccc3ccccc3c12)c1ccccc1 ZINC000009439818 555209865 /nfs/dbraw/zinc/20/98/65/555209865.db2.gz OKAMPIDVDKZTNB-VWLOTQADSA-N 0 0 477.516 5.031 50 5 JKBARN COc1ccc(-n2c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2Cl)cc1 ZINC000009441301 555212116 /nfs/dbraw/zinc/21/21/16/555212116.db2.gz ORBXATOVZZARLI-UHFFFAOYSA-N 0 0 480.933 5.480 50 5 JKBARN CC(C)(C)c1cc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2c2ccccc2)cc(C(C)(C)C)c1O ZINC000009461621 555229513 /nfs/dbraw/zinc/22/95/13/555229513.db2.gz ICTUKKGOZNVDJA-SANMLTNESA-N 0 0 471.601 7.251 50 5 JKBARN Cc1ccc(NC(=O)[C@H](Sc2n[nH]c(-c3cccs3)n2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009463546 555234073 /nfs/dbraw/zinc/23/40/73/555234073.db2.gz KRZNILOQRINRFZ-GOSISDBHSA-N 0 0 451.533 5.222 50 5 JKBARN Cc1c(Cl)cccc1-n1c(=O)c2ccccc2nc1SCC(=O)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009467213 555243830 /nfs/dbraw/zinc/24/38/30/555243830.db2.gz IRZVJCUZZVURMZ-UHFFFAOYSA-N 0 0 498.923 5.126 50 5 JKBARN COC(=O)c1ccc2c3nc4ccccc4n3c(SCc3cc(C(C)=O)ccc3OC)nc2c1 ZINC000009472544 555255357 /nfs/dbraw/zinc/25/53/57/555255357.db2.gz OFIZIMRHIRXWFV-UHFFFAOYSA-N 0 0 471.538 5.326 50 5 JKBARN CC[C@H](Sc1nc2ccc(Br)cc2c2nc3ccccc3n21)C(=O)NCc1ccco1 ZINC000009473208 555255871 /nfs/dbraw/zinc/25/58/71/555255871.db2.gz APGRJERDENVSNX-FQEVSTJZSA-N 0 0 495.402 5.578 50 5 JKBARN CC1CCN(C(=O)CSc2nc3ccc(Br)cc3c3nc4ccccc4n32)CC1 ZINC000009473217 555255910 /nfs/dbraw/zinc/25/59/10/555255910.db2.gz DPIHPTCWQXJXHS-UHFFFAOYSA-N 0 0 469.408 5.149 50 5 JKBARN O=C(CSc1nc2ccc(Br)cc2c2nc3ccccc3n21)c1ccc(F)cc1 ZINC000009473234 555256098 /nfs/dbraw/zinc/25/60/98/555256098.db2.gz DLAYVXHUPWJVAK-UHFFFAOYSA-N 0 0 466.335 5.912 50 5 JKBARN CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2OCC)c2nc3ccccc3n21 ZINC000009474132 555256376 /nfs/dbraw/zinc/25/63/76/555256376.db2.gz ASZWTGQAJZXEMI-UHFFFAOYSA-N 0 0 496.639 5.671 50 5 JKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CC(=O)Nc2ccc(Cl)cc2[C@H]1c1ccccc1 ZINC000009495307 555279678 /nfs/dbraw/zinc/27/96/78/555279678.db2.gz NUADCQPLEQKFLD-OAQYLSRUSA-N 0 0 456.285 5.086 50 5 JKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CC(=O)Nc2ccc(Cl)cc2[C@H]1c1ccc(F)cc1 ZINC000009495315 555279688 /nfs/dbraw/zinc/27/96/88/555279688.db2.gz ABMHMGBZJKXZHT-OAQYLSRUSA-N 0 0 474.275 5.225 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Sc1n[nH]c(-c2ccccc2)n1)c1ccccc1 ZINC000009500009 555284688 /nfs/dbraw/zinc/28/46/88/555284688.db2.gz BXZWSGLNCZWANP-LJQANCHMSA-N 0 0 465.922 5.505 50 5 JKBARN Cc1ccc(-c2nnc(O[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c3ccccc32)cc1 ZINC000009508007 555293393 /nfs/dbraw/zinc/29/33/93/555293393.db2.gz PSVMHVPWZDYGNV-OAHLLOKOSA-N 0 0 462.893 5.573 50 5 JKBARN COc1cc([C@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000009510644 555300205 /nfs/dbraw/zinc/30/02/05/555300205.db2.gz ZUAJRYJHCKCKRG-QHCPKHFHSA-N 0 0 498.491 5.018 50 5 JKBARN O=C(Nc1ccc2c(c1)OCCO2)c1oc2ccccc2c1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000009518519 555313612 /nfs/dbraw/zinc/31/36/12/555313612.db2.gz XSQWWTAKIIBEKJ-UHFFFAOYSA-N 0 0 493.859 5.270 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](Sc1ncnc2ccccc21)c1ccccc1 ZINC000009539635 555331295 /nfs/dbraw/zinc/33/12/95/555331295.db2.gz WPXGFPRIQWSZAY-FQEVSTJZSA-N 0 0 450.907 5.664 50 5 JKBARN CCCCCC(=O)Oc1cn(Cc2ccco2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009540760 555333930 /nfs/dbraw/zinc/33/39/30/555333930.db2.gz LDBXITUEMLATFB-UHFFFAOYSA-N 0 0 472.589 6.697 50 5 JKBARN COc1cc(C(=O)N2CCN(c3ccccc3F)CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000013138085 555334690 /nfs/dbraw/zinc/33/46/90/555334690.db2.gz QMZCOLQSWSDLSN-UHFFFAOYSA-N 0 0 485.899 5.151 50 5 JKBARN COc1cc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c(C)cc1[N+](=O)[O-] ZINC000009545496 555338560 /nfs/dbraw/zinc/33/85/60/555338560.db2.gz PKMIWULSFCRWLU-UHFFFAOYSA-N 0 0 495.586 5.011 50 5 JKBARN O=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C12CC3CC(CC(C3)C1)C2 ZINC000009634558 555339526 /nfs/dbraw/zinc/33/95/26/555339526.db2.gz LHGUIKOKEMPYDG-UHFFFAOYSA-N 0 0 496.947 5.443 50 5 JKBARN CC(=O)c1ccc(N2CCC(c3cc(-c4ccc(Cl)cc4Cl)n[nH]3)CC2)c([N+](=O)[O-])c1 ZINC000013143353 555341067 /nfs/dbraw/zinc/34/10/67/555341067.db2.gz JLEPUHAVBNVZTI-UHFFFAOYSA-N 0 0 459.333 5.878 50 5 aggregator JKBARN O=C1S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1Cc1ccc2ccccc2c1 ZINC000013145847 555343798 /nfs/dbraw/zinc/34/37/98/555343798.db2.gz FXTOWDBLEZWXCY-UCQKPKSFSA-N 0 0 456.479 6.245 50 5 JKBARN O=C(Nc1cc(Cl)ccc1Sc1ccc(F)cc1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000013147757 555347029 /nfs/dbraw/zinc/34/70/29/555347029.db2.gz SMVSMIJHZVMGIW-UHFFFAOYSA-N 0 0 468.893 7.051 50 5 JKBARN CCCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccc(C)cc2)cc1OCCC ZINC000013147951 555347910 /nfs/dbraw/zinc/34/79/10/555347910.db2.gz VPCQOEYIJQUSRE-UHFFFAOYSA-N 0 0 480.586 6.884 50 5 JKBARN COc1ccc(/N=c2\oc3ccc([N+](=O)[O-])cc3cc2C(=O)Nc2cccc(Br)c2)cc1 ZINC000009553711 555349988 /nfs/dbraw/zinc/34/99/88/555349988.db2.gz MCUJTFPHTVMAJW-RWEWTDSWSA-N 0 0 494.301 5.597 50 5 JKBARN COc1ccc(C(=O)N(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c2ccccc2OC)cc1OC ZINC000013149202 555351940 /nfs/dbraw/zinc/35/19/40/555351940.db2.gz LPCOSCLPFRAZSW-UHFFFAOYSA-N 0 0 491.525 5.723 50 5 JKBARN O=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N(c1nc2ccccc2s1)c1cccc(Cl)c1 ZINC000013149425 555352306 /nfs/dbraw/zinc/35/23/06/555352306.db2.gz ZSGKKUBCHICSPO-UHFFFAOYSA-N 0 0 475.917 6.022 50 5 JKBARN CC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c2C1 ZINC000013149717 555353540 /nfs/dbraw/zinc/35/35/40/555353540.db2.gz AFUZYBGUISFZGN-HNNXBMFYSA-N 0 0 495.963 5.743 50 5 JKBARN CC1CCN(c2ccc(C(=O)Nc3nc(-c4ccco4)c(-c4ccco4)s3)cc2[N+](=O)[O-])CC1 ZINC000013150245 555355394 /nfs/dbraw/zinc/35/53/94/555355394.db2.gz NEWJPGBWBZTOOH-UHFFFAOYSA-N 0 0 478.530 6.060 50 5 JKBARN CC1(C)Cc2cccc(OCc3ccc(C(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)cc3)c2O1 ZINC000009659776 555363371 /nfs/dbraw/zinc/36/33/71/555363371.db2.gz FWWYTKCNOZPMBO-UHFFFAOYSA-N 0 0 475.526 5.749 50 5 JKBARN Cc1cc2nc(-c3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3Cl)oc2cc1C ZINC000009660126 555363885 /nfs/dbraw/zinc/36/38/85/555363885.db2.gz SYWSBNXMYHNVIL-UHFFFAOYSA-N 0 0 480.933 5.800 50 5 JKBARN O=C(CSc1ccccc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12)NCc1ccco1 ZINC000013165026 555367655 /nfs/dbraw/zinc/36/76/55/555367655.db2.gz HNEONBZDOLYWGZ-UHFFFAOYSA-N 0 0 499.544 5.305 50 5 JKBARN Cc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12 ZINC000009569667 555367922 /nfs/dbraw/zinc/36/79/22/555367922.db2.gz WBFPAEBBQMGKBA-UHFFFAOYSA-N 0 0 464.400 5.690 50 5 JKBARN Cc1ccc([N+](=O)[O-])cc1N[P@@]1(=O)C2=C(N3CCCCC3)CC(C)(C)CC2=NN1c1ccccc1 ZINC000013302864 555373328 /nfs/dbraw/zinc/37/33/28/555373328.db2.gz XCGQIAWPBCEOGD-DHUJRADRSA-N 0 0 493.548 6.902 50 5 JKBARN CC1(C)CC2=NN(c3ccccc3)[P@@](=O)(Nc3ccccc3[N+](=O)[O-])C2=C(N2CCCCC2)C1 ZINC000013302891 555373445 /nfs/dbraw/zinc/37/34/45/555373445.db2.gz WPHJFBREQMWOBC-UMSFTDKQSA-N 0 0 479.521 6.594 50 5 JKBARN Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2ccccc2[N+](=O)[O-])nn1 ZINC000009578096 555378073 /nfs/dbraw/zinc/37/80/73/555378073.db2.gz YLJJNARWXILXGN-UHFFFAOYSA-N 0 0 469.573 5.276 50 5 JKBARN Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nn1 ZINC000009578077 555378098 /nfs/dbraw/zinc/37/80/98/555378098.db2.gz SRZCPEOQESOUSK-UHFFFAOYSA-N 0 0 469.573 5.276 50 5 JKBARN Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nn1 ZINC000009578210 555378589 /nfs/dbraw/zinc/37/85/89/555378589.db2.gz HAVUGFLTXVFOGS-UHFFFAOYSA-N 0 0 481.534 5.354 50 5 JKBARN O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000013382064 555393562 /nfs/dbraw/zinc/39/35/62/555393562.db2.gz VKOOBUDJJJETHV-UHFFFAOYSA-N 0 0 461.861 6.013 50 5 JKBARN C[C@H](Sc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009596458 555412770 /nfs/dbraw/zinc/41/27/70/555412770.db2.gz YSBJJXTYKMELLG-QMMMGPOBSA-N 0 0 472.794 6.405 50 5 JKBARN Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(SCc2cccc([N+](=O)[O-])c2)s1 ZINC000009600071 555421670 /nfs/dbraw/zinc/42/16/70/555421670.db2.gz PBCWZBQRTQYTRQ-UHFFFAOYSA-N 0 0 487.950 5.608 50 5 JKBARN C[C@H](Nc1cc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009601736 555427111 /nfs/dbraw/zinc/42/71/11/555427111.db2.gz CEDJMTVBQWNIDR-NKSQBSFPSA-N 0 0 456.546 5.130 50 5 JKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009601725 555427117 /nfs/dbraw/zinc/42/71/17/555427117.db2.gz IGIYDVLBUGDJAI-GOSISDBHSA-N 0 0 464.953 5.384 50 5 JKBARN CCOc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@@H]2C)c([N+](=O)[O-])c1 ZINC000009703452 555428214 /nfs/dbraw/zinc/42/82/14/555428214.db2.gz XWPKKFYVHATYBT-JXFKEZNVSA-N 0 0 496.593 5.129 50 5 JKBARN O=C(CSc1ccc(F)cc1)N(Cc1ccccn1)c1nc2ccc([N+](=O)[O-])cc2s1 ZINC000009716969 555450679 /nfs/dbraw/zinc/45/06/79/555450679.db2.gz KNESIOBDFLAYHO-UHFFFAOYSA-N 0 0 454.508 5.064 50 5 JKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009720310 555451694 /nfs/dbraw/zinc/45/16/94/555451694.db2.gz NTZDHWBBQNSLKT-NRFANRHFSA-N 0 0 486.616 6.028 50 5 JKBARN CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1 ZINC000009720313 555451712 /nfs/dbraw/zinc/45/17/12/555451712.db2.gz LSGQQFOMACQAGY-UHFFFAOYSA-N 0 0 462.550 5.060 50 5 JKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000009720433 555451922 /nfs/dbraw/zinc/45/19/22/555451922.db2.gz JMGNUSVWCVKFEV-BITABPLHSA-N 0 0 488.632 5.574 50 5 JKBARN O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccc(-c2nc3ccccc3s2)cc1 ZINC000009724185 555456676 /nfs/dbraw/zinc/45/66/76/555456676.db2.gz LCXJHJAQMDTJBY-UHFFFAOYSA-N 0 0 493.500 6.464 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](Sc1n[nH]c(-c2cccs2)n1)c1ccccc1 ZINC000009729203 555463752 /nfs/dbraw/zinc/46/37/52/555463752.db2.gz VRJFTUAMQCAFPR-KRWDZBQOSA-N 0 0 471.951 5.567 50 5 JKBARN COC[C@@H](C)n1c(C)cc(C(=O)COc2ccc([N+](=O)[O-])cc2-c2ccc(OC)cc2)c1C ZINC000009739878 555471615 /nfs/dbraw/zinc/47/16/15/555471615.db2.gz LCGXDCUIJMSQPO-QGZVFWFLSA-N 0 0 452.507 5.158 50 5 JKBARN C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)c3ccc(Cl)c(Cl)c3)cc2[N+](=O)[O-])C1 ZINC000013525334 555487114 /nfs/dbraw/zinc/48/71/14/555487114.db2.gz AHKFDJHLDZNGGD-OKILXGFUSA-N 0 0 465.333 5.424 50 5 JKBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2cccc(Oc3ccc(Cl)cc3)c2)NC(=O)N1 ZINC000013527471 555487832 /nfs/dbraw/zinc/48/78/32/555487832.db2.gz WYHXDVJEDHAGDN-JOCHJYFZSA-N 0 0 478.892 5.307 50 5 JKBARN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N(Cc2cccc3ccccc32)c2ccc(Cl)cc2)c1 ZINC000013527958 555488003 /nfs/dbraw/zinc/48/80/03/555488003.db2.gz VMRDWRAEJSDWNX-UHFFFAOYSA-N 0 0 487.364 6.450 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2cc([N+](=O)[O-])ccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000013535507 555488377 /nfs/dbraw/zinc/48/83/77/555488377.db2.gz KOFZBBMMJRCZTQ-YIXXDRMTSA-N 0 0 473.529 5.978 50 5 JKBARN O=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C/c1ccccc1OCc1ccc(Br)cc1 ZINC000009763426 555488837 /nfs/dbraw/zinc/48/88/37/555488837.db2.gz HVKGYMRACHZNFT-DEDYPNTBSA-N 0 0 479.286 5.281 50 5 JKBARN COc1ccc([C@H]2Oc3ccc([N+](=O)[O-])cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC ZINC000013552311 555492489 /nfs/dbraw/zinc/49/24/89/555492489.db2.gz QICAGNBWMHRRCN-HYBUGGRVSA-N 0 0 465.893 5.508 50 5 JKBARN CCOc1ccc([C@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)cc1 ZINC000013555368 555493695 /nfs/dbraw/zinc/49/36/95/555493695.db2.gz OEZOZAUBOUCPMA-QHCPKHFHSA-N 0 0 452.466 5.391 50 5 JKBARN O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)Nc1ccc(Cl)cc1Cl ZINC000013563457 555498448 /nfs/dbraw/zinc/49/84/48/555498448.db2.gz VPXPOIUNBZDIJM-UHFFFAOYSA-N 0 0 476.272 6.173 50 5 JKBARN O=[N+]([O-])c1cc(-c2nc(-c3ccccc3)c(-c3cccc(Cl)c3Cl)[nH]2)ccc1Br ZINC000013564470 555499262 /nfs/dbraw/zinc/49/92/62/555499262.db2.gz PNBHUMCJJGSEFE-UHFFFAOYSA-N 0 0 489.156 7.388 50 5 JKBARN O=C(CSc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009791000 555510166 /nfs/dbraw/zinc/51/01/66/555510166.db2.gz DARFXRGAMXMFCS-UHFFFAOYSA-N 0 0 458.767 6.017 50 5 JKBARN O=C(COC(=O)c1c2ccccc2nc2c1C[C@@H](c1ccccc1)CC2)c1cccc([N+](=O)[O-])c1 ZINC000013575308 555514009 /nfs/dbraw/zinc/51/40/09/555514009.db2.gz GHMGFXPHKFOHGG-IBGZPJMESA-N 0 0 466.493 5.455 50 5 JKBARN CC(C)(C)OC(=O)NCCCCCC(=O)Oc1cc(O)c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000013576363 555515270 /nfs/dbraw/zinc/51/52/70/555515270.db2.gz VHCGCBUJDRLUNN-UHFFFAOYSA-N 0 0 475.925 5.296 50 5 JKBARN CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000009805848 555518108 /nfs/dbraw/zinc/51/81/08/555518108.db2.gz VZPKCWLSKGNRBW-UHFFFAOYSA-N 0 0 458.522 5.044 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1 ZINC000019864639 555520985 /nfs/dbraw/zinc/52/09/85/555520985.db2.gz HOTFKOAJFROKNP-IRLDBZIGSA-N 0 0 484.737 6.253 50 5 JKBARN Cc1noc(C[C@H](CC(=O)c2ccc(OCc3ccccc3)cc2)c2ccccc2)c1[N+](=O)[O-] ZINC000019872783 555523929 /nfs/dbraw/zinc/52/39/29/555523929.db2.gz AYTZDZWVSMANBQ-QHCPKHFHSA-N 0 0 456.498 6.070 50 5 JKBARN O=C(c1cc(Cl)ccc1[N+](=O)[O-])N(Cc1cccnc1)c1nc2c(cc(F)cc2F)s1 ZINC000009829788 555528539 /nfs/dbraw/zinc/52/85/39/555528539.db2.gz XMRXWPQUVXGEAS-UHFFFAOYSA-N 0 0 460.849 5.378 50 5 JKBARN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000013602134 555530354 /nfs/dbraw/zinc/53/03/54/555530354.db2.gz RXMDQFRLQSORPD-YQOVMPOYSA-N 0 0 467.518 5.252 50 5 biogenic JKBARN CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3cccc(Br)c3)cc12 ZINC000019892326 555530954 /nfs/dbraw/zinc/53/09/54/555530954.db2.gz HAHYFABUXXFWNV-UHFFFAOYSA-N 0 0 494.301 5.080 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)c1 ZINC000019893440 555531554 /nfs/dbraw/zinc/53/15/54/555531554.db2.gz YAIJAKJSRAOCBS-RBBKRZOGSA-N 0 0 450.292 5.600 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1 ZINC000019893825 555531634 /nfs/dbraw/zinc/53/16/34/555531634.db2.gz DBSIBWUKZNHPSW-IFMALSPDSA-N 0 0 450.292 5.600 50 5 JKBARN O=c1oc2cc(OCc3ccc([N+](=O)[O-])cc3)cc(OCc3ccc([N+](=O)[O-])cc3)c2c2ccccc12 ZINC000013616032 555536329 /nfs/dbraw/zinc/53/63/29/555536329.db2.gz ZCZBBSPBUNWRBG-UHFFFAOYSA-N 0 0 498.447 5.921 50 5 JKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21 ZINC000013616665 555536601 /nfs/dbraw/zinc/53/66/01/555536601.db2.gz YYUUUJJIJKUMGQ-GHTZIAJQSA-N 0 0 470.348 5.835 50 5 JKBARN Cc1cc(OC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)cc2oc(=O)c3ccccc3c12 ZINC000019912192 555538301 /nfs/dbraw/zinc/53/83/01/555538301.db2.gz MEYQQBKTKBACAJ-HSZRJFAPSA-N 0 0 473.525 5.501 50 5 JKBARN Cc1c(OC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)ccc2c3ccccc3c(=O)oc12 ZINC000019912070 555538363 /nfs/dbraw/zinc/53/83/63/555538363.db2.gz HPZZHAIPRYMLPX-HSZRJFAPSA-N 0 0 473.525 5.501 50 5 JKBARN CCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000019927867 555542816 /nfs/dbraw/zinc/54/28/16/555542816.db2.gz AYELLGUDZBBFBY-UHFFFAOYSA-N 0 0 473.441 5.022 50 5 JKBARN COc1ccc(NC(=O)CSc2nccc(-c3cc(Cl)cc(Cl)c3)n2)c([N+](=O)[O-])c1 ZINC000013643409 555548715 /nfs/dbraw/zinc/54/87/15/555548715.db2.gz REHXRPVMOXLGHS-UHFFFAOYSA-N 0 0 465.318 5.098 50 5 JKBARN CCc1ccc(OCc2ccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)o2)cc1 ZINC000013643637 555548724 /nfs/dbraw/zinc/54/87/24/555548724.db2.gz FJCRTZBXIVYEAX-UHFFFAOYSA-N 0 0 455.543 5.905 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccccc4[N+](=O)[O-])o3)nc12 ZINC000013643743 555549038 /nfs/dbraw/zinc/54/90/38/555549038.db2.gz HHEFVXJIBWZTFK-UHFFFAOYSA-N 0 0 472.486 5.251 50 5 JKBARN Cc1ccc([C@@H]2C[C@@H]2c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)cc1 ZINC000013643783 555549061 /nfs/dbraw/zinc/54/90/61/555549061.db2.gz ZQSPYJRXUOHUDV-HKUYNNGSSA-N 0 0 483.547 7.071 50 5 JKBARN O=[N+]([O-])c1ccccc1-c1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1 ZINC000013643866 555549265 /nfs/dbraw/zinc/54/92/65/555549265.db2.gz MRLSKLLBHPOYEH-UHFFFAOYSA-N 0 0 474.452 6.067 50 5 JKBARN FC(F)c1cc(-c2ccccc2)c2c(n1)sc1c2ncn2nc([C@@H]3C[C@H]3c3ccccc3)nc12 ZINC000013643883 555549278 /nfs/dbraw/zinc/54/92/78/555549278.db2.gz QTGREEYBPNWDAX-FUHWJXTLSA-N 0 0 469.520 6.763 50 5 JKBARN Cc1nn([C@H](C)c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)cc1Cl ZINC000013643935 555549332 /nfs/dbraw/zinc/54/93/32/555549332.db2.gz NUVPFYLRMKTZLR-GFCCVEGCSA-N 0 0 495.946 6.259 50 5 JKBARN CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009971264 555569203 /nfs/dbraw/zinc/56/92/03/555569203.db2.gz STGKMOPWKIUUJZ-DEOSSOPVSA-N 0 0 470.978 5.932 50 5 JKBARN O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1 ZINC000009971777 555570234 /nfs/dbraw/zinc/57/02/34/555570234.db2.gz QGDBTZNAYDRGHL-UHFFFAOYSA-N 0 0 495.023 5.447 50 5 JKBARN Cc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)ccc3o2)cc1Cl ZINC000009972114 555571134 /nfs/dbraw/zinc/57/11/34/555571134.db2.gz WMXBVFLGWCVJJC-JLHYYAGUSA-N 0 0 499.910 7.277 50 5 JKBARN COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000009972126 555571380 /nfs/dbraw/zinc/57/13/80/555571380.db2.gz QHHZHMWFGUIIPD-NTCAYCPXSA-N 0 0 497.532 6.792 50 5 JKBARN COc1ccc(OCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2F)cc1 ZINC000009984837 555583907 /nfs/dbraw/zinc/58/39/07/555583907.db2.gz RQEDVUXWVHXJQZ-UHFFFAOYSA-N 0 0 466.494 5.195 50 5 JKBARN O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1ccc([N+](=O)[O-])cc1Cl ZINC000013748144 555607449 /nfs/dbraw/zinc/60/74/49/555607449.db2.gz BPBRMYLRBBKJCD-BJMVGYQFSA-N 0 0 498.720 5.586 50 5 JKBARN CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1 ZINC000010058991 555608664 /nfs/dbraw/zinc/60/86/64/555608664.db2.gz YCDZDIQXEWXQDV-LRTDBIEQSA-N 0 0 451.548 6.496 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1c1ccc(Cl)cc1 ZINC000010059818 555610748 /nfs/dbraw/zinc/61/07/48/555610748.db2.gz JOMQRDYDSJCWSE-FCHUYYIVSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@H](c2ccccc2)C[C@H]1c1ccc(Cl)cc1 ZINC000010059813 555610814 /nfs/dbraw/zinc/61/08/14/555610814.db2.gz AITJYLDKSMIINP-VXKWHMMOSA-N 0 0 459.893 5.221 50 5 JKBARN COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010060345 555612608 /nfs/dbraw/zinc/61/26/08/555612608.db2.gz GORCOXUIUCBZQZ-GOTSBHOMSA-N 0 0 489.919 5.230 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])N1c2ncnn2[C@H](c2ccc(Cl)cc2)C[C@H]1c1ccccc1 ZINC000010060333 555612627 /nfs/dbraw/zinc/61/26/27/555612627.db2.gz VWNVFFXNPYVZBU-VXKWHMMOSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])N1c2ncnn2[C@@H](c2ccc(Cl)cc2)C[C@H]1c1ccccc1 ZINC000010060331 555612640 /nfs/dbraw/zinc/61/26/40/555612640.db2.gz VWNVFFXNPYVZBU-FCHUYYIVSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)N1c2ncnn2[C@@H](c2ccc(Cl)cc2)C[C@@H]1c1ccccc1 ZINC000010060340 555612659 /nfs/dbraw/zinc/61/26/59/555612659.db2.gz VNGVGCJTQRKDPA-FGZHOGPDSA-N 0 0 459.893 5.221 50 5 JKBARN COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)N(C(=O)c3ccccc3[N+](=O)[O-])c3ncnn32)cc1 ZINC000010060352 555612665 /nfs/dbraw/zinc/61/26/65/555612665.db2.gz MTWYGKOOGMYVIO-DHIUTWEWSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccc([C@@H]2C[C@H](c3ccccc3Cl)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010060371 555612931 /nfs/dbraw/zinc/61/29/31/555612931.db2.gz OOEIMQMERFZRNK-XZOQPEGZSA-N 0 0 489.919 5.230 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])N1c2ncnn2[C@@H](c2ccccc2Cl)C[C@@H]1c1ccccc1 ZINC000010060368 555612934 /nfs/dbraw/zinc/61/29/34/555612934.db2.gz XSBOXBSDUWJRTP-FGZHOGPDSA-N 0 0 459.893 5.221 50 5 JKBARN COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ncnn32)cc1 ZINC000010060360 555612936 /nfs/dbraw/zinc/61/29/36/555612936.db2.gz GENXUDAKCMPIJL-DHIUTWEWSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccccc1[C@H]1C[C@H](c2ccc(Cl)cc2)N(C(=O)c2ccccc2[N+](=O)[O-])c2ncnn21 ZINC000010060444 555613477 /nfs/dbraw/zinc/61/34/77/555613477.db2.gz FXRGSFZDQVOLIL-FGZHOGPDSA-N 0 0 489.919 5.230 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1 ZINC000013786644 555619058 /nfs/dbraw/zinc/61/90/58/555619058.db2.gz NEQWCIJYNLWUAJ-XXBNENTESA-N 0 0 494.301 5.328 50 5 JKBARN O=C(Nc1ccc(-c2cc(-c3ccccc3)c3c(ccc4ccccc43)n2)cc1)c1cccc(F)c1 ZINC000020072058 555627869 /nfs/dbraw/zinc/62/78/69/555627869.db2.gz MPFRXMBLWQHFJN-UHFFFAOYSA-N 0 0 468.531 8.113 50 5 JKBARN O=C(CCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccccc1Cl ZINC000013856554 555634740 /nfs/dbraw/zinc/63/47/40/555634740.db2.gz HHVBKGVYIZIMPF-UHFFFAOYSA-N 0 0 482.876 5.185 50 5 JKBARN O=C(CCCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccccc1Cl ZINC000013856562 555635020 /nfs/dbraw/zinc/63/50/20/555635020.db2.gz HZFUAEBNMXYYDQ-UHFFFAOYSA-N 0 0 496.903 5.575 50 5 JKBARN COc1ccc(/N=c2\oc3ccc([N+](=O)[O-])cc3cc2C(=O)Nc2ccc(Br)cc2)cc1 ZINC000013894177 555641873 /nfs/dbraw/zinc/64/18/73/555641873.db2.gz IHAINXLEDLIEKK-RWEWTDSWSA-N 0 0 494.301 5.597 50 5 JKBARN CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000020108252 555642765 /nfs/dbraw/zinc/64/27/65/555642765.db2.gz JPTRIYREWVKFRO-XVTZWQNCSA-N 0 0 453.539 5.105 50 5 JKBARN Cc1ccc2c(c1)N(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)(C)C[C@]2(C)c1ccccc1 ZINC000013940916 555652085 /nfs/dbraw/zinc/65/20/85/555652085.db2.gz YUBXAJAQZXPZOM-AREMUKBSSA-N 0 0 459.502 5.947 50 5 JKBARN Cc1ccc2oc(-c3cc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3Cl)nc2c1 ZINC000013946046 555657780 /nfs/dbraw/zinc/65/77/80/555657780.db2.gz UXWBARIANPOFGR-UHFFFAOYSA-N 0 0 473.872 6.877 50 5 JKBARN CCOc1cc(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)c([N+](=O)[O-])cc1OC ZINC000010235877 555659129 /nfs/dbraw/zinc/65/91/29/555659129.db2.gz JYUDNEZNIYFNMO-UHFFFAOYSA-N 0 0 475.954 5.285 50 5 JKBARN Cc1ccc(OCc2ccc(C(=O)Nc3ccn(C45CC6CC(CC(C6)C4)C5)n3)o2)c([N+](=O)[O-])c1 ZINC000013957998 555661821 /nfs/dbraw/zinc/66/18/21/555661821.db2.gz NOQUMHWXYTUFTQ-UHFFFAOYSA-N 0 0 476.533 5.449 50 5 JKBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(Cc1ccncc1)c1nc2c(cc(F)cc2F)s1 ZINC000010254329 555661962 /nfs/dbraw/zinc/66/19/62/555661962.db2.gz UQNXULAXTMRFLH-ZZXKWVIFSA-N 0 0 452.442 5.124 50 5 JKBARN Cc1ccc(-c2nn(Cc3cccc([N+](=O)[O-])c3)c(-c3ccc(C)cc3)c2Br)cc1 ZINC000013960574 555664026 /nfs/dbraw/zinc/66/40/26/555664026.db2.gz PNBWYFPFRSMANP-UHFFFAOYSA-N 0 0 462.347 6.553 50 5 JKBARN Cc1sc2c(c1C)c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2Cc1ccc([N+](=O)[O-])cc1 ZINC000020151723 555668518 /nfs/dbraw/zinc/66/85/18/555668518.db2.gz MZHBHCCGYUPKPV-UHFFFAOYSA-N 0 0 476.341 5.094 50 5 JKBARN O=c1c2c3c(sc2n(Cc2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccc(Cl)cc1)CCCCC3 ZINC000020152590 555670186 /nfs/dbraw/zinc/67/01/86/555670186.db2.gz FWOKQXPWINQWHR-UHFFFAOYSA-N 0 0 481.961 5.093 50 5 JKBARN O=c1c2c3c(sc2n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccc(Cl)cc1)CCCCC3 ZINC000020152592 555670192 /nfs/dbraw/zinc/67/01/92/555670192.db2.gz NKWFTUBQYCRWFL-UHFFFAOYSA-N 0 0 481.961 5.093 50 5 JKBARN Cc1ccc2ncc3c(-c4ccc(Br)cc4)nn(-c4cccc([N+](=O)[O-])c4)c3c2c1 ZINC000020183592 555690548 /nfs/dbraw/zinc/69/05/48/555690548.db2.gz CXTABCZCUNUQEK-UHFFFAOYSA-N 0 0 459.303 6.220 50 5 JKBARN CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4ccc(C)cc4)c3[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000020212936 555706559 /nfs/dbraw/zinc/70/65/59/555706559.db2.gz POOVDQQAESIOKJ-RUZDIDTESA-N 0 0 482.496 5.220 50 5 JKBARN COc1cc2nc(SCc3ccc(F)cc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000020216204 555712136 /nfs/dbraw/zinc/71/21/36/555712136.db2.gz FZRGUBZIYJGUMY-UHFFFAOYSA-N 0 0 491.504 5.301 50 5 JKBARN COc1ccc(C(=O)Nc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)cs2)cc1[N+](=O)[O-] ZINC000010522470 555722825 /nfs/dbraw/zinc/72/28/25/555722825.db2.gz PIZSNJYBDAFBAW-UHFFFAOYSA-N 0 0 474.498 5.232 50 5 JKBARN O=C(Nc1cccc(F)c1)c1cc2cc3c4c(c2o/c1=N\c1ccc([N+](=O)[O-])cc1)CCCN4CCC3 ZINC000020237294 555731347 /nfs/dbraw/zinc/73/13/47/555731347.db2.gz LMENESOERHWYPH-PNOGMODKSA-N 0 0 498.514 5.664 50 5 JKBARN O=C(CSc1c2cc(Cl)ccc2nc2c1CCCC2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020239229 555733378 /nfs/dbraw/zinc/73/33/78/555733378.db2.gz QBEQMHOSKUGMKU-UHFFFAOYSA-N 0 0 497.020 5.116 50 5 JKBARN COc1ccc(-c2c(C)sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C(=O)OC(C)C)cc1 ZINC000020294027 555762688 /nfs/dbraw/zinc/76/26/88/555762688.db2.gz UPKOTLXMOCRAQZ-UHFFFAOYSA-N 0 0 454.504 5.458 50 5 JKBARN Cc1c(C2=CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c2ccccc2n1Cc1ccccc1 ZINC000020320636 555770440 /nfs/dbraw/zinc/77/04/40/555770440.db2.gz DKRJAVPPXZLFSS-UHFFFAOYSA-N 0 0 487.581 5.384 50 5 JKBARN O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1c1nc2ccccc2s1 ZINC000011614329 555790681 /nfs/dbraw/zinc/79/06/81/555790681.db2.gz FYNSJPUCSWZTHT-HXUWFJFHSA-N 0 0 455.451 5.061 50 5 JKBARN Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1ccccc1Cl ZINC000014359096 555798067 /nfs/dbraw/zinc/79/80/67/555798067.db2.gz JCBFHLDOHCYGNU-UKTHLTGXSA-N 0 0 471.922 5.009 50 5 JKBARN CCCCCCc1cc2c(cc1OCc1cc(OC)c(OC)c(OC)c1)oc(=O)c1ccccc12 ZINC000011692224 555801273 /nfs/dbraw/zinc/80/12/73/555801273.db2.gz CGAODGOYMJNNIZ-UHFFFAOYSA-N 0 0 476.569 6.674 50 5 JKBARN CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3ccccc3c(=O)oc2c1C ZINC000011865705 555840815 /nfs/dbraw/zinc/84/08/15/555840815.db2.gz XGODXISHDOOVEW-QFIPXVFZSA-N 0 0 491.565 5.208 50 5 JKBARN CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000011866750 555842458 /nfs/dbraw/zinc/84/24/58/555842458.db2.gz OFFNGASDRBRMOD-OSPHWJPCSA-N 0 0 459.498 5.193 50 5 JKBARN CCc1ccc(OCCNc2cc(NCCOc3ccc(Cl)cc3)ccc2[N+](=O)[O-])cc1 ZINC000022001944 555860835 /nfs/dbraw/zinc/86/08/35/555860835.db2.gz GHAXIBFNSJRMJV-UHFFFAOYSA-N 0 0 455.942 5.792 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)cc1[N+](=O)[O-])N(CCCc1ccccc1)CC2 ZINC000022022993 555862789 /nfs/dbraw/zinc/86/27/89/555862789.db2.gz YEWDJJKHDDOAIY-NDEPHWFRSA-N 0 0 492.572 5.210 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1c(-c2ccccc2)nc2sccn21 ZINC000022136998 555881117 /nfs/dbraw/zinc/88/11/17/555881117.db2.gz WZXSCOVGFCSIMS-UHFFFAOYSA-N 0 0 450.523 5.170 50 5 JKBARN CC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3ccc(-c4ccccc4)cc3)cc12 ZINC000015228523 555888066 /nfs/dbraw/zinc/88/80/66/555888066.db2.gz WJNIDDCMYFHFDI-UHFFFAOYSA-N 0 0 461.477 6.010 50 5 JKBARN O=C1S/C(=C\c2cccc(OCc3ccc(F)cc3)c2)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000015230048 555889242 /nfs/dbraw/zinc/88/92/42/555889242.db2.gz OFOMMQZRIUDNIO-XKZIYDEJSA-N 0 0 464.474 5.549 50 5 JKBARN Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)o1 ZINC000015276555 555892288 /nfs/dbraw/zinc/89/22/88/555892288.db2.gz MSSNTQSYUNPUPX-KOEQRZSOSA-N 0 0 499.548 6.057 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)cc1[N+](=O)[O-] ZINC000022320856 555921330 /nfs/dbraw/zinc/92/13/30/555921330.db2.gz FJSPVTYMIMJWFV-UHFFFAOYSA-N 0 0 475.423 6.009 50 5 JKBARN O=C(c1ccco1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000015659071 555922481 /nfs/dbraw/zinc/92/24/81/555922481.db2.gz MAXCGEGAVSAXDP-GDLYEYDXSA-N 0 0 472.457 5.533 50 5 JKBARN O=C(CN1CCOCC1)Nc1ccc(-c2cc(-c3ccccc3)c3c(ccc4ccccc43)n2)cc1 ZINC000022340613 555923220 /nfs/dbraw/zinc/92/32/20/555923220.db2.gz NSHMFMSFXZUYPE-UHFFFAOYSA-N 0 0 473.576 5.993 50 5 JKBARN COc1cc(Br)cc2c1O[C@H](c1ccc([N+](=O)[O-])cc1)N1N=C(c3ccccc3)C[C@@H]21 ZINC000012194958 555941353 /nfs/dbraw/zinc/94/13/53/555941353.db2.gz GHEDQIIDYIJEBV-NZQKXSOJSA-N 0 0 480.318 5.608 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1cccc(Cl)c1 ZINC000012311611 555949886 /nfs/dbraw/zinc/94/98/86/555949886.db2.gz ROSADHYVLNSPSG-UHFFFAOYSA-N 0 0 468.922 5.327 50 5 JKBARN C[C@H](OC(=O)c1ccc(N2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1Cl ZINC000012311709 555950316 /nfs/dbraw/zinc/95/03/16/555950316.db2.gz OTKCOWCTUUTXNF-KFWWJZLASA-N 0 0 494.375 5.568 50 5 JKBARN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012318969 555951193 /nfs/dbraw/zinc/95/11/93/555951193.db2.gz WKFVJEUYHNQGMM-YQOVMPOYSA-N 0 0 467.518 5.252 50 5 biogenic JKBARN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012318973 555951208 /nfs/dbraw/zinc/95/12/08/555951208.db2.gz WKFVJEUYHNQGMM-PWAGRJGVSA-N 0 0 467.518 5.252 50 5 biogenic JKBARN CC1(C)c2ccccc2N(Cc2ccccc2)[C@@]12C=Nc1c(ccc3cc4ccccc4cc31)O2 ZINC000012321562 555951659 /nfs/dbraw/zinc/95/16/59/555951659.db2.gz AIVCYTIEBTYOHM-JGCGQSQUSA-N 0 0 454.573 7.782 50 5 JKBARN CCOC(=O)c1c(-c2ccc(Cl)cc2Cl)nn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000012340619 555953615 /nfs/dbraw/zinc/95/36/15/555953615.db2.gz IIIIRZKHRMBHNG-UHFFFAOYSA-N 0 0 482.323 6.598 50 5 JKBARN O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000012360457 555957219 /nfs/dbraw/zinc/95/72/19/555957219.db2.gz MZGNERKNWZWNLC-UHFFFAOYSA-N 0 0 476.366 6.915 50 5 JKBARN COc1ccc(-c2nnc(Sc3nc4ccc([N+](=O)[O-])cc4s3)n2-c2ccccc2)cc1 ZINC000015722640 555957850 /nfs/dbraw/zinc/95/78/50/555957850.db2.gz NZHXYVHNVYXAKI-UHFFFAOYSA-N 0 0 461.528 5.612 50 5 JKBARN Cc1ccccc1C(=O)Nc1cccc(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1 ZINC000015723855 555959037 /nfs/dbraw/zinc/95/90/37/555959037.db2.gz UOUILMLXZCRQKR-JQIJEIRASA-N 0 0 467.481 6.067 50 5 JKBARN O=C(C1=NNC[C@H]1c1c2ccccc2cc2ccccc21)c1cc2ccccc2c2ccccc12 ZINC000012368307 555960699 /nfs/dbraw/zinc/96/06/99/555960699.db2.gz HTAWZUUODZHFOE-LJAQVGFWSA-N 0 0 450.541 7.225 50 5 JKBARN O=[N+]([O-])c1cccc(-n2cccc2[C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)c1 ZINC000012376063 555963122 /nfs/dbraw/zinc/96/31/22/555963122.db2.gz FDFXAPVVZKWBLR-GDLZYMKVSA-N 0 0 473.532 6.818 50 5 JKBARN COc1ccc(/C=C(/NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000012381657 555970148 /nfs/dbraw/zinc/97/01/48/555970148.db2.gz ZNSPNMGRDZSPMR-JJIBRWJFSA-N 0 0 473.529 5.311 50 5 JKBARN CC(C)c1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000012401728 555976034 /nfs/dbraw/zinc/97/60/34/555976034.db2.gz RLSFTSJROQSRGE-AREMUKBSSA-N 0 0 486.572 7.337 50 5 JKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 ZINC000015746768 555984939 /nfs/dbraw/zinc/98/49/39/555984939.db2.gz VRKPILRBNBYCIW-MDWZMJQESA-N 0 0 495.276 5.069 50 5 JKBARN CC1(C)C[C@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C[C@@](C)(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)C1 ZINC000012500005 555991156 /nfs/dbraw/zinc/99/11/56/555991156.db2.gz DDZCMMMLWZRBQM-MHECFPHRSA-N 0 0 498.540 5.031 50 5 JKBARN CC1(C)C[C@@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)C1 ZINC000012500011 555991227 /nfs/dbraw/zinc/99/12/27/555991227.db2.gz DDZCMMMLWZRBQM-KOSHJBKYSA-N 0 0 498.540 5.031 50 5 JKBARN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)N[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000012524432 555993508 /nfs/dbraw/zinc/99/35/08/555993508.db2.gz HXLDLGPOKADBKW-VDNDLQMASA-N 0 0 466.793 5.890 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000012528699 555997088 /nfs/dbraw/zinc/99/70/88/555997088.db2.gz WLEBXZYJMQPZSM-UHFFFAOYSA-N 0 0 461.499 5.656 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)c1[nH]c(C)c(C(C)=O)c1C ZINC000012529617 555999364 /nfs/dbraw/zinc/99/93/64/555999364.db2.gz RYSVZSROTIURPS-UHFFFAOYSA-N 0 0 478.530 5.065 50 5 JKBARN O=C(OC[C@H]1CCCO1)c1ccc2c(c1)N(Cc1cccc([N+](=O)[O-])c1)C(=O)c1ccccc1S2 ZINC000015784922 556004100 /nfs/dbraw/zinc/00/41/00/556004100.db2.gz UTZQWUQKKRNULN-HXUWFJFHSA-N 0 0 490.537 5.242 50 5 JKBARN CC(=O)N1N=C(c2cc(-c3ccccc3)nc3ccccc32)O[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000015785681 556004737 /nfs/dbraw/zinc/00/47/37/556004737.db2.gz QVRMHWBCCCRKQG-RUZDIDTESA-N 0 0 472.888 5.703 50 5 JKBARN O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000015799102 556007402 /nfs/dbraw/zinc/00/74/02/556007402.db2.gz DMAAMCODLBQKNJ-UHFFFAOYSA-N 0 0 479.842 5.489 50 5 JKBARN Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000015799711 556008108 /nfs/dbraw/zinc/00/81/08/556008108.db2.gz XWMCZQRPVWNEPR-UHFFFAOYSA-N 0 0 478.555 5.496 50 5 JKBARN O=C(c1cccc(OCc2ccccc2)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000015800720 556009058 /nfs/dbraw/zinc/00/90/58/556009058.db2.gz VYKHFDRHDUCLOY-UHFFFAOYSA-N 0 0 485.462 5.155 50 5 JKBARN CCN1c2ccc(-c3noc(-c4cccc([N+](=O)[O-])c4C)n3)cc2Sc2ccccc2C1=O ZINC000015826129 556013871 /nfs/dbraw/zinc/01/38/71/556013871.db2.gz ILSITWHDUWUCHC-UHFFFAOYSA-N 0 0 458.499 5.752 50 5 JKBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1SCc1cccc2ccccc21 ZINC000012541668 556015808 /nfs/dbraw/zinc/01/58/08/556015808.db2.gz FFQLAJBODIKLGP-UHFFFAOYSA-N 0 0 484.986 6.495 50 5 JKBARN Cc1c2ccc3ccccc3c2oc1C(=O)O[C@@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000012542154 556017180 /nfs/dbraw/zinc/01/71/80/556017180.db2.gz ABTVJSOHYNHRDA-AREMUKBSSA-N 0 0 494.503 6.648 50 5 JKBARN COc1cc(NC(=O)COC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C)cc1[N+](=O)[O-] ZINC000012542232 556017410 /nfs/dbraw/zinc/01/74/10/556017410.db2.gz OVPQQMHPYMEZHA-UHFFFAOYSA-N 0 0 488.418 5.393 50 5 JKBARN COC(=O)c1cc(CSc2nc3cc([N+](=O)[O-])ccc3n2-c2cccc(C(F)(F)F)c2)oc1C ZINC000012542488 556017783 /nfs/dbraw/zinc/01/77/83/556017783.db2.gz NZXDKNQZZBBQNR-UHFFFAOYSA-N 0 0 491.447 5.933 50 5 JKBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Sc1ccc2ccccc2n1 ZINC000012542745 556018370 /nfs/dbraw/zinc/01/83/70/556018370.db2.gz YXMVBWBZJXXPKE-UHFFFAOYSA-N 0 0 471.947 5.748 50 5 JKBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl)c1c[nH]c2ccccc12 ZINC000012542860 556018408 /nfs/dbraw/zinc/01/84/08/556018408.db2.gz SJXUOAVSRJSFNG-UHFFFAOYSA-N 0 0 463.877 5.381 50 5 JKBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2 ZINC000012542740 556018420 /nfs/dbraw/zinc/01/84/20/556018420.db2.gz BGJMOSVLYCJILU-UHFFFAOYSA-N 0 0 480.565 5.250 50 5 JKBARN Cc1cccc(N2CCN([C@@H](C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3)CC2)c1C ZINC000012546846 556023107 /nfs/dbraw/zinc/02/31/07/556023107.db2.gz KBVCSZKEQVIHIB-RUZDIDTESA-N 0 0 478.980 5.367 50 5 JKBARN Cc1cccc(N2CCN([C@H](C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3)CC2)c1C ZINC000012546847 556023198 /nfs/dbraw/zinc/02/31/98/556023198.db2.gz KBVCSZKEQVIHIB-VWLOTQADSA-N 0 0 478.980 5.367 50 5 JKBARN Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc(N2C[C@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000012546907 556023440 /nfs/dbraw/zinc/02/34/40/556023440.db2.gz KNWXHOQDXDCSDW-JZXOWHBKSA-N 0 0 463.534 5.295 50 5 JKBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl)N[C@@H]1CCCc2ccccc21 ZINC000012546971 556023494 /nfs/dbraw/zinc/02/34/94/556023494.db2.gz CYMIVUKHHQMEMO-XMMPIXPASA-N 0 0 493.947 5.211 50 5 JKBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl)N[C@H]1CCCc2ccccc21 ZINC000012546972 556023496 /nfs/dbraw/zinc/02/34/96/556023496.db2.gz CYMIVUKHHQMEMO-DEOSSOPVSA-N 0 0 493.947 5.211 50 5 JKBARN Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc(N2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000012546905 556023513 /nfs/dbraw/zinc/02/35/13/556023513.db2.gz KNWXHOQDXDCSDW-NUJGCVRESA-N 0 0 463.534 5.295 50 5 JKBARN O=C(CSCc1ccc(Cl)s1)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000023227597 556032378 /nfs/dbraw/zinc/03/23/78/556032378.db2.gz PULAUDOWDSCCTC-UHFFFAOYSA-N 0 0 482.992 5.014 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1N[P@@](=Nc1cccc(C(F)(F)F)c1)(c1ccncc1)C(C)(C)C ZINC000012559517 556050056 /nfs/dbraw/zinc/05/00/56/556050056.db2.gz KPAZCRXNJQDACZ-UMSFTDKQSA-N 0 0 492.438 7.001 50 5 JKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2[C@@H]2CC(c3ccc(-c4ccccc4)cc3)=NN21 ZINC000012559670 556050407 /nfs/dbraw/zinc/05/04/07/556050407.db2.gz KJKUYBGNIYPVRF-LMSSTIIKSA-N 0 0 461.521 6.678 50 5 JKBARN CC(C)(C)[P@](=NC(=O)c1ccc([N+](=O)[O-])cc1)(Nc1cccc(C(F)(F)F)c1)c1ccncc1 ZINC000012559781 556050721 /nfs/dbraw/zinc/05/07/21/556050721.db2.gz XQIZSLHUCHADSG-UMSFTDKQSA-N 0 0 490.422 6.501 50 5 JKBARN CCCn1nc2ccccc2c1[P@](=Nc1ccccc1[N+](=O)[O-])(Oc1ccccc1F)C(C)(C)C ZINC000012559859 556051213 /nfs/dbraw/zinc/05/12/13/556051213.db2.gz IHLNFPDIMYTKJT-DHUJRADRSA-N 0 0 494.507 7.444 50 5 JKBARN COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccc([N+](=O)[O-])o2)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000012560057 556051511 /nfs/dbraw/zinc/05/15/11/556051511.db2.gz UFCFKLZZPZKKNA-GQDIXHABSA-N 0 0 487.512 5.642 50 5 JKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C(c2ccccc2)C[C@H]1c1ccc(Br)cc1 ZINC000012560028 556051543 /nfs/dbraw/zinc/05/15/43/556051543.db2.gz XGNZZDSBFVZOGK-FQEVSTJZSA-N 0 0 484.737 6.002 50 5 JKBARN O=C(Nc1cc(C(F)(F)F)ccc1-n1ccnc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000012560168 556051895 /nfs/dbraw/zinc/05/18/95/556051895.db2.gz KHVIVPPSMZMTCU-UHFFFAOYSA-N 0 0 459.428 5.042 50 5 JKBARN O=C(O[C@@H](C(=O)c1c[nH]c2ccccc21)c1ccccc1)c1c2ccccc2cc2ccccc21 ZINC000012565289 556062166 /nfs/dbraw/zinc/06/21/66/556062166.db2.gz GXQPYZUGIPUDBP-SSEXGKCCSA-N 0 0 455.513 7.255 50 5 JKBARN O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)NP2(=O)C=C(c3ccccc3)SC(c3ccccc3)=C2)cc1 ZINC000015906011 556062993 /nfs/dbraw/zinc/06/29/93/556062993.db2.gz VEUAXRPUKZBLMR-RDGATRHJSA-N 0 0 494.509 5.601 50 5 JKBARN CCOc1ccc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)c([N+](=O)[O-])c1 ZINC000012565725 556063199 /nfs/dbraw/zinc/06/31/99/556063199.db2.gz PWMCJNMUXRUTQX-UHFFFAOYSA-N 0 0 476.558 5.317 50 5 JKBARN CCOc1ccc(NP(Cc2ccccc2)(Cc2ccccc2)=Nc2nccs2)c([N+](=O)[O-])c1 ZINC000015906249 556063707 /nfs/dbraw/zinc/06/37/07/556063707.db2.gz JESAYWITGXBFHL-UHFFFAOYSA-N 0 0 492.541 7.710 50 5 JKBARN CC(C)c1ccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)s2)cc1 ZINC000015912845 556065814 /nfs/dbraw/zinc/06/58/14/556065814.db2.gz ICBCQBKKTPQYHP-GFCCVEGCSA-N 0 0 477.999 6.086 50 5 JKBARN O=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1 ZINC000015931674 556070744 /nfs/dbraw/zinc/07/07/44/556070744.db2.gz SMMAIZSGFHINTL-ULJHMMPZSA-N 0 0 485.521 5.749 50 5 JKBARN COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1 ZINC000012574514 556074683 /nfs/dbraw/zinc/07/46/83/556074683.db2.gz IUZOEPLJXALCAZ-UHFFFAOYSA-N 0 0 482.418 5.727 50 5 JKBARN COc1ccccc1-n1cc(-c2ccc(C)cc2)nc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000012574621 556074920 /nfs/dbraw/zinc/07/49/20/556074920.db2.gz HBCNPBCLCYLIRN-UHFFFAOYSA-N 0 0 462.487 5.824 50 5 JKBARN Cc1nn(-c2ccccc2)c(C)c1[P@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCCC1)C(C)(C)C ZINC000012575545 556075250 /nfs/dbraw/zinc/07/52/50/556075250.db2.gz XXJQKQLDKVMMGB-XIFFEERXSA-N 0 0 465.538 6.365 50 5 JKBARN Cc1ccc([P@](=Nc2ccc([N+](=O)[O-])cc2)(Oc2cccc(Br)c2)C(C)(C)C)o1 ZINC000012575342 556075321 /nfs/dbraw/zinc/07/53/21/556075321.db2.gz ALURLYBSSRICBI-LJAQVGFWSA-N 0 0 477.295 7.209 50 5 JKBARN Cc1ccc([P@@](=Nc2ccc([N+](=O)[O-])cc2)(Oc2cccc(Br)c2)C(C)(C)C)o1 ZINC000012575347 556075396 /nfs/dbraw/zinc/07/53/96/556075396.db2.gz ALURLYBSSRICBI-GDLZYMKVSA-N 0 0 477.295 7.209 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)N1c2ccccc2C[C@@H]1C ZINC000012582322 556079663 /nfs/dbraw/zinc/07/96/63/556079663.db2.gz CBEBUHOWXQUQKF-INIZCTEOSA-N 0 0 474.542 5.012 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)N1c2ccccc2C[C@H]1C ZINC000012582328 556079742 /nfs/dbraw/zinc/07/97/42/556079742.db2.gz CBEBUHOWXQUQKF-MRXNPFEDSA-N 0 0 474.542 5.012 50 5 JKBARN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2c4ccccc4cc4ccccc42)N3)C1 ZINC000015945736 556081865 /nfs/dbraw/zinc/08/18/65/556081865.db2.gz VLJOFPOFJPMNBW-NIYFSFCBSA-N 0 0 454.639 8.025 50 5 JKBARN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2c4ccccc4cc4ccccc42)N3)C1 ZINC000015945732 556081893 /nfs/dbraw/zinc/08/18/93/556081893.db2.gz VLJOFPOFJPMNBW-BCHFMIIMSA-N 0 0 454.639 8.025 50 5 JKBARN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2c4ccccc4cc4ccccc42)N3)C1 ZINC000015945738 556081898 /nfs/dbraw/zinc/08/18/98/556081898.db2.gz VLJOFPOFJPMNBW-AFMDSPMNSA-N 0 0 454.639 8.025 50 5 JKBARN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCCC3)c2C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000015946702 556083187 /nfs/dbraw/zinc/08/31/87/556083187.db2.gz GDCXGKDJDKIXFS-MRXNPFEDSA-N 0 0 484.622 5.094 50 5 JKBARN O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000012590188 556086285 /nfs/dbraw/zinc/08/62/85/556086285.db2.gz CQHQWJZGTASBAU-SFHVURJKSA-N 0 0 460.273 5.251 50 5 JKBARN O=C(COC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)c1ccc(Cl)s1 ZINC000012595326 556089656 /nfs/dbraw/zinc/08/96/56/556089656.db2.gz MUIOEFXBXGFMNK-UHFFFAOYSA-N 0 0 452.271 5.795 50 5 JKBARN Cc1cc(NC(=O)COC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c([N+](=O)[O-])cc1C ZINC000012616958 556091308 /nfs/dbraw/zinc/09/13/08/556091308.db2.gz WENGPJWCWIUKFL-QHCPKHFHSA-N 0 0 450.516 5.227 50 5 JKBARN O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012621073 556091971 /nfs/dbraw/zinc/09/19/71/556091971.db2.gz YTTSZHFKFJJMEO-UHFFFAOYSA-N 0 0 494.813 5.201 50 5 JKBARN O=[N+]([O-])c1ccc2c(c1)nc(/C=C/c1ccc(-c3cccc(Cl)c3Cl)o1)n2-c1ccccc1 ZINC000012632326 556093629 /nfs/dbraw/zinc/09/36/29/556093629.db2.gz CLJAFQYRFMBPEQ-SDNWHVSQSA-N 0 0 476.319 7.671 50 5 JKBARN O=C(COC(=O)c1ccccc1CSc1nc2ccccc2[nH]1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000012632009 556093695 /nfs/dbraw/zinc/09/36/95/556093695.db2.gz WKCPCQNEZNVCKK-UHFFFAOYSA-N 0 0 496.932 5.212 50 5 JKBARN O=C(COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1c2ccccc2[nH]c1-c1ccccc1 ZINC000012640310 556096309 /nfs/dbraw/zinc/09/63/09/556096309.db2.gz AKCSVSCMDSETFG-UHFFFAOYSA-N 0 0 483.524 5.773 50 5 JKBARN Cn1c2ccccc2c(C(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1-c1ccccc1 ZINC000015979535 556098823 /nfs/dbraw/zinc/09/88/23/556098823.db2.gz SFIQUTZETRCDRV-UHFFFAOYSA-N 0 0 483.524 5.393 50 5 JKBARN CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N(C)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000012678548 556101759 /nfs/dbraw/zinc/10/17/59/556101759.db2.gz SQKTYSHUUMXKCM-HSZRJFAPSA-N 0 0 453.926 5.459 50 5 JKBARN C[C@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012696514 556102649 /nfs/dbraw/zinc/10/26/49/556102649.db2.gz KZQSVRBKQYMIDW-INIZCTEOSA-N 0 0 476.562 6.127 50 5 JKBARN COC(=O)c1cc(NC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])c(OC)c2)ccc1F ZINC000012794573 556113651 /nfs/dbraw/zinc/11/36/51/556113651.db2.gz VIEKIOBTXXSTSP-UHFFFAOYSA-N 0 0 474.828 5.227 50 5 JKBARN CC(C)(C)NC(=O)c1sc2c(cccc2NC(=O)COc2ccc([N+](=O)[O-])cc2)c1Cl ZINC000012843052 556116455 /nfs/dbraw/zinc/11/64/55/556116455.db2.gz NJGJYOJRRPWFID-UHFFFAOYSA-N 0 0 461.927 5.009 50 5 JKBARN O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012844567 556117454 /nfs/dbraw/zinc/11/74/54/556117454.db2.gz KSBDXGYQWDNMRA-UHFFFAOYSA-N 0 0 486.834 5.594 50 5 JKBARN COc1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@H]3[C@@H]2[N+](=O)[O-])cc1OC ZINC000016037207 556120005 /nfs/dbraw/zinc/12/00/05/556120005.db2.gz QDIXKEGDBTYJGN-CPPMQADQSA-N 0 0 490.943 5.253 50 5 JKBARN COc1cc(-c2nc3ccccc3s2)cc(Br)c1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016195102 556129015 /nfs/dbraw/zinc/12/90/15/556129015.db2.gz YPPLJKSUNJHCMO-UHFFFAOYSA-N 0 0 485.315 5.862 50 5 JKBARN Cc1nc(-c2ccc(CCNC(=O)Cn3c4ccccc4c(=O)c4ccccc43)s2)cs1 ZINC000024488835 556132122 /nfs/dbraw/zinc/13/21/22/556132122.db2.gz LFVRDXLFONRNIR-UHFFFAOYSA-N 0 0 459.596 5.007 50 5 JKBARN CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1OC ZINC000016694925 556153997 /nfs/dbraw/zinc/15/39/97/556153997.db2.gz ONRLLRLMVKSAJY-BUHFOSPRSA-N 0 0 470.485 5.198 50 5 JKBARN COc1cc([C@H]2CC(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc3S2)cc(OC)c1OC ZINC000016943647 556181859 /nfs/dbraw/zinc/18/18/59/556181859.db2.gz PGUUIZOOXWWHFT-HSZRJFAPSA-N 0 0 480.542 5.391 50 5 JKBARN COc1ccc(C(=O)NCCn2cc(SCc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000016953364 556184124 /nfs/dbraw/zinc/18/41/24/556184124.db2.gz LHXFUFOVBXYIDW-UHFFFAOYSA-N 0 0 461.543 5.280 50 5 JKBARN CCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1[N+](=O)[O-])n2Cc1cccc(F)c1 ZINC000025149365 556189394 /nfs/dbraw/zinc/18/93/94/556189394.db2.gz YTSHJPHGGZTKEJ-UHFFFAOYSA-N 0 0 465.506 5.601 50 5 JKBARN CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)NC(=O)N(CCc3ccccc3)C2=O)[C@H]1CCC ZINC000016995289 556198996 /nfs/dbraw/zinc/19/89/96/556198996.db2.gz DKWKOZZKOLAJTN-KCWPFWIISA-N 0 0 492.576 5.074 50 5 JKBARN Cc1cc(C)cc(-n2c(=O)c3[nH]c4ccccc4c3nc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000017010990 556200496 /nfs/dbraw/zinc/20/04/96/556200496.db2.gz XYFUIKCUSSORLQ-UHFFFAOYSA-N 0 0 499.552 5.123 50 5 JKBARN CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000025274590 556207302 /nfs/dbraw/zinc/20/73/02/556207302.db2.gz JZTHJUKZFWSVSK-UHFFFAOYSA-N 0 0 482.880 5.736 50 5 JKBARN O=C(OCc1cccc(Cl)c1)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1 ZINC000013016418 556208271 /nfs/dbraw/zinc/20/82/71/556208271.db2.gz ZWWGCPKKYCYJCH-UHFFFAOYSA-N 0 0 486.867 5.559 50 5 JKBARN O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000025423114 556214379 /nfs/dbraw/zinc/21/43/79/556214379.db2.gz CREYUTCVDDPSSE-IBGZPJMESA-N 0 0 488.283 5.029 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)c1 ZINC000025558521 556220292 /nfs/dbraw/zinc/22/02/92/556220292.db2.gz ZOBZNNQKFBTZDC-IFMALSPDSA-N 0 0 484.737 6.253 50 5 JKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000025576340 556222927 /nfs/dbraw/zinc/22/29/27/556222927.db2.gz SJJAGJCMTQKWHF-JTHBVZDNSA-N 0 0 454.313 6.318 50 5 JKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025577553 556223745 /nfs/dbraw/zinc/22/37/45/556223745.db2.gz ZWDCVCPCVGQKMC-AHKZPQOWSA-N 0 0 469.928 6.818 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4cccs4)C[C@H](C)C[C@H]3[C@@H]2c2cccs2)n1 ZINC000017143480 556225112 /nfs/dbraw/zinc/22/51/12/556225112.db2.gz ZIIBGJLLXHGQHL-FBPMPNSMSA-N 0 0 481.603 5.617 50 5 JKBARN O=[N+]([O-])c1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)ccc1Cl ZINC000025783671 556235384 /nfs/dbraw/zinc/23/53/84/556235384.db2.gz NPRZWWDECYIKJQ-BVAGGSTKSA-N 0 0 455.901 6.644 50 5 JKBARN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000025869077 556237512 /nfs/dbraw/zinc/23/75/12/556237512.db2.gz SAAHVSKOBPLIHA-JTHBVZDNSA-N 0 0 464.319 5.908 50 5 JKBARN O=C(CSc1nnc(-c2c[nH]c3ccccc32)n1-c1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000017200843 556239827 /nfs/dbraw/zinc/23/98/27/556239827.db2.gz ZGKKSWHMKGMTLN-UHFFFAOYSA-N 0 0 488.504 5.194 50 5 JKBARN O=C(Nc1cccc(Nc2cc(-c3ccc([N+](=O)[O-])cc3)nn2C(=O)c2ccccc2)c1)C(F)(F)F ZINC000013041549 556247125 /nfs/dbraw/zinc/24/71/25/556247125.db2.gz LVXCJGTYCAVEKK-UHFFFAOYSA-N 0 0 495.417 5.391 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c1 ZINC000017265425 556248798 /nfs/dbraw/zinc/24/87/98/556248798.db2.gz YQJQQHDZCCVPDK-IFMALSPDSA-N 0 0 484.737 6.253 50 5 JKBARN Cc1c(NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc32)cccc1[N+](=O)[O-] ZINC000013067931 556264062 /nfs/dbraw/zinc/26/40/62/556264062.db2.gz UHVCXVOAHVSGMP-UHFFFAOYSA-N 0 0 463.291 5.528 50 5 JKBARN C[C@H](OC(=O)CCCSc1nc2ccccc2s1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000013068544 556264693 /nfs/dbraw/zinc/26/46/93/556264693.db2.gz SZWAMLBDKCTFDC-LBPRGKRZSA-N 0 0 479.967 5.301 50 5 JKBARN C[C@H](OC(=O)CCCSc1nc2ccccc2s1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000013068555 556265020 /nfs/dbraw/zinc/26/50/20/556265020.db2.gz UJDBEQOARRKFMN-LBPRGKRZSA-N 0 0 479.967 5.301 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000027019735 556270493 /nfs/dbraw/zinc/27/04/93/556270493.db2.gz CVLKRSGBYXRUKJ-UHFFFAOYSA-N 0 0 484.839 5.303 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(-c2nc3ncccc3o2)cc1 ZINC000013080858 556278362 /nfs/dbraw/zinc/27/83/62/556278362.db2.gz CIJIDJUXYXFJAJ-WYMLVPIESA-N 0 0 452.426 5.710 50 5 JKBARN Cc1ccc(N(CCCN2C(=O)c3cccc4cccc(c43)C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000027468063 556279046 /nfs/dbraw/zinc/27/90/46/556279046.db2.gz KVJJAZOWGCCUFR-UHFFFAOYSA-N 0 0 493.519 5.390 50 5 JKBARN O=C1NC(=S)SC1=Cc1ccc(-c2c(Br)cc([N+](=O)[O-])cc2Br)o1 ZINC000027499790 556281054 /nfs/dbraw/zinc/28/10/54/556281054.db2.gz FJWZZJIYSGOXKN-WZUFQYTHSA-N 0 0 490.154 5.709 50 5 JKBARN CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1[N+](=O)[O-] ZINC000027499893 556281138 /nfs/dbraw/zinc/28/11/38/556281138.db2.gz HHQIWHQFNCXINC-UHFFFAOYSA-N 0 0 453.454 6.207 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1cc([N+](=O)[O-])ccc1Br ZINC000027500804 556281438 /nfs/dbraw/zinc/28/14/38/556281438.db2.gz LKJXTGIPRNKEFZ-UHFFFAOYSA-N 0 0 488.297 6.571 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1cc([N+](=O)[O-])ccc1Br ZINC000027519558 556282748 /nfs/dbraw/zinc/28/27/48/556282748.db2.gz AFUTWXFDIDFHOX-UHFFFAOYSA-N 0 0 490.672 6.210 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000027519665 556283019 /nfs/dbraw/zinc/28/30/19/556283019.db2.gz PBWUQNXRRKZZSV-UHFFFAOYSA-N 0 0 462.462 5.305 50 5 JKBARN CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1[N+](=O)[O-] ZINC000027519671 556283136 /nfs/dbraw/zinc/28/31/36/556283136.db2.gz IKHWWJWVZYOMBB-UHFFFAOYSA-N 0 0 461.518 5.796 50 5 JKBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)/C(=C/c1ccccc1F)NC(=O)c1ccc(Br)cc1 ZINC000027520570 556283636 /nfs/dbraw/zinc/28/36/36/556283636.db2.gz KYWSMOJVHOGJOT-MTJSOVHGSA-N 0 0 498.308 5.214 50 5 JKBARN Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000027521439 556284450 /nfs/dbraw/zinc/28/44/50/556284450.db2.gz NYALEQWTYXBHHG-UHFFFAOYSA-N 0 0 455.495 6.692 50 5 JKBARN O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000027521441 556284494 /nfs/dbraw/zinc/28/44/94/556284494.db2.gz NIMDJFGFBOVCJF-UHFFFAOYSA-N 0 0 459.845 6.569 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cccc(Cl)c2)cc1Cl ZINC000027522028 556285289 /nfs/dbraw/zinc/28/52/89/556285289.db2.gz OCJWQVYDGCEDLN-NHDPSOOVSA-N 0 0 470.312 5.620 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cccc(Cl)c2)cc1F ZINC000027522039 556285347 /nfs/dbraw/zinc/28/53/47/556285347.db2.gz RCGNVZXQDOKJRM-NHDPSOOVSA-N 0 0 453.857 5.105 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(F)cc2Cl)cc1Cl ZINC000027521956 556285367 /nfs/dbraw/zinc/28/53/67/556285367.db2.gz RJKRMUSCRFEOGL-FBHDLOMBSA-N 0 0 488.302 5.759 50 5 JKBARN O=C(Nc1ccc(F)c(Cl)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000027521925 556285442 /nfs/dbraw/zinc/28/54/42/556285442.db2.gz IMKTXHPOCZKKIT-UKWGHVSLSA-N 0 0 492.265 5.589 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1F ZINC000027522220 556285690 /nfs/dbraw/zinc/28/56/90/556285690.db2.gz AKYYUKMXPUQXBC-IWIPYMOSSA-N 0 0 475.520 5.749 50 5 JKBARN Cc1cc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2F)ccc1Br ZINC000027522101 556285714 /nfs/dbraw/zinc/28/57/14/556285714.db2.gz KYFAAKRWULLMOP-BKUYFWCQSA-N 0 0 498.308 5.214 50 5 JKBARN Cc1cc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)C2CCCCC2)ccc1Br ZINC000027522281 556286082 /nfs/dbraw/zinc/28/60/82/556286082.db2.gz PCOFEXQQMSBWKS-STZFKDTASA-N 0 0 486.366 5.342 50 5 JKBARN CCCCCCC1CCC(C(=O)Nn2c(=O)c3ccccc3nc2-c2cccc([N+](=O)[O-])c2)CC1 ZINC000027527335 556287411 /nfs/dbraw/zinc/28/74/11/556287411.db2.gz JBYMCPNGEAXMAX-UHFFFAOYSA-N 0 0 476.577 5.819 50 5 JKBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1 ZINC000027528370 556290348 /nfs/dbraw/zinc/29/03/48/556290348.db2.gz ABTFLPFBIXOOLQ-UHFFFAOYSA-N 0 0 451.529 5.495 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1 ZINC000027531409 556291751 /nfs/dbraw/zinc/29/17/51/556291751.db2.gz LWWSPJRBUSENFB-UHFFFAOYSA-N 0 0 465.465 5.494 50 5 JKBARN CC(C)CCC[C@@H](C)NC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013096862 556292108 /nfs/dbraw/zinc/29/21/08/556292108.db2.gz RROVTFORQOMGKQ-OAHLLOKOSA-N 0 0 454.514 6.709 50 5 JKBARN CC(C)CCC[C@H](C)NC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013096863 556292126 /nfs/dbraw/zinc/29/21/26/556292126.db2.gz RROVTFORQOMGKQ-HNNXBMFYSA-N 0 0 454.514 6.709 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2cc(Cl)ccc21)Nc1ccc(Oc2ccccc2)cc1 ZINC000027533575 556293152 /nfs/dbraw/zinc/29/31/52/556293152.db2.gz CEELZJBIVARHPZ-UHFFFAOYSA-N 0 0 454.913 6.239 50 5 JKBARN CCCCc1ccc(-c2nc3ccccc3c(Nc3cc(Oc4ccccc4)cc([N+](=O)[O-])c3)n2)cc1 ZINC000027533557 556293254 /nfs/dbraw/zinc/29/32/54/556293254.db2.gz KNPIDVZJKWAWDC-UHFFFAOYSA-N 0 0 490.563 8.084 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2cc([N+](=O)[O-])ccc21)Nc1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000027534173 556293822 /nfs/dbraw/zinc/29/38/22/556293822.db2.gz VTHWDZSSUUGCCM-UHFFFAOYSA-N 0 0 499.910 6.147 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Nc3ccccc3Nc3c2c(-c2ccccc2)nn3-c2ccccc2)c1 ZINC000013097498 556294194 /nfs/dbraw/zinc/29/41/94/556294194.db2.gz IFLLEVLVFMYEMN-SANMLTNESA-N 0 0 459.509 6.706 50 5 JKBARN Cc1csc(Sc2ccc(C(=O)O[C@@H](C)C(=O)C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])n1 ZINC000013113244 556317139 /nfs/dbraw/zinc/31/71/39/556317139.db2.gz ZSPHFEZNVBETJW-IOAHRDFVSA-N 0 0 486.615 5.842 50 5 JKBARN O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc(-c2nnc3n2CCCCC3)cc1 ZINC000019200391 556333523 /nfs/dbraw/zinc/33/35/23/556333523.db2.gz XQOQQPUQTGLKNO-UHFFFAOYSA-N 0 0 488.470 5.039 50 5 JKBARN O=[N+]([O-])c1ccc(COc2ccccc2C2N(Cc3ccccc3)CCN2Cc2ccccc2)cc1 ZINC000019329529 556342199 /nfs/dbraw/zinc/34/21/99/556342199.db2.gz MSOHXLZLYGGIIC-UHFFFAOYSA-N 0 0 479.580 6.190 50 5 JKBARN CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000013129368 556352044 /nfs/dbraw/zinc/35/20/44/556352044.db2.gz XDGMLNSFNPMOGC-MHZLTWQESA-N 0 0 485.580 5.742 50 5 JKBARN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2c[nH]c3ccccc32)cc1 ZINC000013129541 556352764 /nfs/dbraw/zinc/35/27/64/556352764.db2.gz XPLKRAJDAFYKJP-HXUWFJFHSA-N 0 0 462.937 5.357 50 5 JKBARN C[C@H](OC(=O)c1c2ccccc2nc2c1C[C@H](C(C)(C)C)CC2)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000013129561 556353087 /nfs/dbraw/zinc/35/30/87/556353087.db2.gz NDQUMBDKEWLPHN-DLBZAZTESA-N 0 0 475.545 5.478 50 5 JKBARN C[C@@H](OC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000013131066 556356808 /nfs/dbraw/zinc/35/68/08/556356808.db2.gz FJSSRNQXJVQSDB-MRXNPFEDSA-N 0 0 463.515 5.158 50 5 JKBARN O=c1c2ccc(Cl)cc2nc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1C1CCCCC1 ZINC000013134719 556364157 /nfs/dbraw/zinc/36/41/57/556364157.db2.gz FWJDAQQWBAQPET-UHFFFAOYSA-N 0 0 497.964 5.806 50 5 JKBARN O=C(CNC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1)Nc1ccc(F)c(F)c1F ZINC000013134857 556364736 /nfs/dbraw/zinc/36/47/36/556364736.db2.gz ROWAUWQIXGMBLP-UHFFFAOYSA-N 0 0 495.866 5.185 50 5 JKBARN O=C(N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc2ccccc21 ZINC000019799802 556376702 /nfs/dbraw/zinc/37/67/02/556376702.db2.gz SVHOYBUOKMNHLW-GOSISDBHSA-N 0 0 497.791 5.161 50 5 JKBARN O=C(N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc2ccccc21 ZINC000019799803 556376809 /nfs/dbraw/zinc/37/68/09/556376809.db2.gz SVHOYBUOKMNHLW-SFHVURJKSA-N 0 0 497.791 5.161 50 5 JKBARN O=C(COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)Nc1cc(Cl)c(Cl)cc1Cl ZINC000032910839 556534936 /nfs/dbraw/zinc/53/49/36/556534936.db2.gz XEOTXWZMGWLIJG-UHFFFAOYSA-N 0 0 494.718 5.825 50 5 JKBARN O=C(COc1ccc2[nH]c3ccccc3c(=O)c2c1)Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000032957514 556570555 /nfs/dbraw/zinc/57/05/55/556570555.db2.gz QJPFPUMTBREIFB-UHFFFAOYSA-N 0 0 470.912 6.145 50 5 JKBARN COc1cc(-c2noc(-c3ccc(NC4CCCCC4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000008587027 562941095 /nfs/dbraw/zinc/94/10/95/562941095.db2.gz RVBUZQDHGLGYAJ-UHFFFAOYSA-N 0 0 454.483 5.082 50 5 aggregator JKBARN O=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000008590985 562942726 /nfs/dbraw/zinc/94/27/26/562942726.db2.gz ZUYOWRQLQYRYJY-UHFFFAOYSA-N 0 0 476.920 6.299 50 5 JKBARN O=c1oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c2c1CCCC2 ZINC000008666847 562948912 /nfs/dbraw/zinc/94/89/12/562948912.db2.gz BLHVSLNMKSONKB-UHFFFAOYSA-N 0 0 450.325 5.299 50 5 JKBARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000008683169 562951747 /nfs/dbraw/zinc/95/17/47/562951747.db2.gz ZNSBRMJPBHTYBL-DEOSSOPVSA-N 0 0 489.919 5.273 50 5 aggregator JKBARN CCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(OC)cc2)cc1 ZINC000008684627 562952164 /nfs/dbraw/zinc/95/21/64/562952164.db2.gz ZOCOSCXSMZRKFT-UHFFFAOYSA-N 0 0 462.531 5.542 50 5 JKBARN O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc4c(c3)OCO4)n2)cc1 ZINC000039959741 563136932 /nfs/dbraw/zinc/13/69/32/563136932.db2.gz UTKDQLYUUZSTAN-IBGZPJMESA-N 0 0 476.539 5.864 50 5 JKBARN O=C(CSc1nc(-c2ccccc2)nc2c3ccccc3ccc12)Nc1cccc(Cl)c1 ZINC000008445984 569590704 /nfs/dbraw/zinc/59/07/04/569590704.db2.gz DCKGHXLIPBOWFL-UHFFFAOYSA-N 0 0 455.970 6.834 50 5 JKBARN O=C(c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])cc1)N1CCC(Cc2ccccc2)CC1 ZINC000008455196 569591573 /nfs/dbraw/zinc/59/15/73/569591573.db2.gz NDPGDAPJVPMJNL-UHFFFAOYSA-N 0 0 464.949 5.922 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(C)cc4)CCC[C@H]3[C@@H]2c2ccc(C)cc2)n1 ZINC000008455380 569591588 /nfs/dbraw/zinc/59/15/88/569591588.db2.gz JUQKZCJFATZVTA-NQUWKTKFSA-N 0 0 483.572 5.865 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(C)cc4)CCC[C@H]3[C@H]2c2ccc(C)cc2)n1 ZINC000008455379 569591614 /nfs/dbraw/zinc/59/16/14/569591614.db2.gz JUQKZCJFATZVTA-PCISXTJWSA-N 0 0 483.572 5.865 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4cccs4)C[C@@H](C)C[C@@H]3[C@H]2c2cccs2)n1 ZINC000008455490 569591708 /nfs/dbraw/zinc/59/17/08/569591708.db2.gz ZIIBGJLLXHGQHL-ZABZADLBSA-N 0 0 481.603 5.617 50 5 JKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3cccc(Cl)c3n2)cc1 ZINC000008722088 569598764 /nfs/dbraw/zinc/59/87/64/569598764.db2.gz SZUFMAWHJYZFPU-UHFFFAOYSA-N 0 0 476.872 5.512 50 5 JKBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2c4ccccc4cc4ccccc42)N3)C1 ZINC000008722165 569598823 /nfs/dbraw/zinc/59/88/23/569598823.db2.gz IHOHCOCXZAJRRL-HSZRJFAPSA-N 0 0 457.555 5.423 50 5 JKBARN COc1cc(C(=O)Nc2ccc(Sc3ccccn3)c(Cl)c2)c([N+](=O)[O-])c(OC)c1OC ZINC000062626198 569613605 /nfs/dbraw/zinc/61/36/05/569613605.db2.gz VUQAOJBXMZJWAB-UHFFFAOYSA-N 0 0 475.910 5.073 50 5 JKBARN CCOC(=O)c1c(NC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000033586991 569628300 /nfs/dbraw/zinc/62/83/00/569628300.db2.gz LNQPKZNTJDGZCR-LPDYGMJQSA-N 0 0 456.564 5.636 50 5 JKBARN Cc1sc(NC(=O)/C=C\c2ccc([N+](=O)[O-])o2)c(C(=O)OC(C)C)c1-c1ccc(F)cc1 ZINC000033657177 569629921 /nfs/dbraw/zinc/62/99/21/569629921.db2.gz WYXZIOGNGUFVAF-NTMALXAHSA-N 0 0 458.467 5.581 50 5 JKBARN O=C(/C=C/c1ccccc1[N+](=O)[O-])OCc1ccc(COC(=O)/C=C\c2ccccc2[N+](=O)[O-])cc1 ZINC000033674518 569630539 /nfs/dbraw/zinc/63/05/39/569630539.db2.gz JLORYOFCSZFXEX-VCFJNTAESA-N 0 0 488.452 5.016 50 5 JKBARN CC(=O)N1N=C(c2cc(Br)ccc2OCc2ccccc2)O[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000064819930 569636012 /nfs/dbraw/zinc/63/60/12/569636012.db2.gz RHVYECLAELLCGD-HSZRJFAPSA-N 0 0 496.317 5.175 50 5 JKBARN CC(=O)N1N=C(c2ccc(Cl)cc2)O[C@H]1c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000064819763 569636079 /nfs/dbraw/zinc/63/60/79/569636079.db2.gz MZYWVGYWDIJLJJ-QFIPXVFZSA-N 0 0 482.836 5.188 50 5 JKBARN CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)O[C@H]1c1ccccc1OCc1cccc(Br)c1 ZINC000064819821 569636098 /nfs/dbraw/zinc/63/60/98/569636098.db2.gz GEYSPGWBRURFRA-QHCPKHFHSA-N 0 0 496.317 5.175 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]3(C)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000033926513 569637747 /nfs/dbraw/zinc/63/77/47/569637747.db2.gz NYAKAOJNXFAKHP-LADGPHEKSA-N 0 0 494.345 5.782 50 5 JKBARN CCC1(CC)O[C@@H](c2ccc([N+](=O)[O-])o2)Nc2c(Br)cc(Br)cc21 ZINC000034133523 569639564 /nfs/dbraw/zinc/63/95/64/569639564.db2.gz AKQFRAWGLXXBLQ-HNNXBMFYSA-N 0 0 460.122 5.869 50 5 JKBARN O=[N+]([O-])c1ccccc1CN1CCC(N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000034675673 569641069 /nfs/dbraw/zinc/64/10/69/569641069.db2.gz IMARFOOWPWDAHV-UHFFFAOYSA-N 0 0 485.993 5.108 50 5 JKBARN COc1ccccc1C(=O)N(c1ccc(F)cc1)C1CCN(Cc2ccccc2[N+](=O)[O-])CC1 ZINC000034675636 569641163 /nfs/dbraw/zinc/64/11/63/569641163.db2.gz ADFZULGLKUERJS-UHFFFAOYSA-N 0 0 463.509 5.054 50 5 JKBARN Cc1ccc(N(C(=O)c2ccccc2)C2CCN(Cc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000034683317 569644361 /nfs/dbraw/zinc/64/43/61/569644361.db2.gz QHIBDXRLRGJLFT-UHFFFAOYSA-N 0 0 463.965 5.868 50 5 JKBARN CCCOC(=O)c1c(-c2ccc([C@H](C)CC)cc2)csc1NC(=O)/C=C\c1cccc([N+](=O)[O-])c1 ZINC000034703854 569649338 /nfs/dbraw/zinc/64/93/38/569649338.db2.gz GRKUFHTZUNPAKB-GIIHOQTISA-N 0 0 492.597 7.056 50 5 JKBARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)Nc1ccccc1Br ZINC000034719961 569652458 /nfs/dbraw/zinc/65/24/58/569652458.db2.gz PCAILOYGEPQUFW-UHFFFAOYSA-N 0 0 463.360 5.529 50 5 JKBARN Cc1ccc(C(=O)Nc2cccc(N3CCCN(Cc4ccccc4Cl)C3=O)c2)cc1[N+](=O)[O-] ZINC000034735338 569653826 /nfs/dbraw/zinc/65/38/26/569653826.db2.gz OAFWKHYDMOGHIF-UHFFFAOYSA-N 0 0 478.936 5.641 50 5 JKBARN Cc1ccccc1CN1CCCN(c2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)C1=O ZINC000034735323 569653879 /nfs/dbraw/zinc/65/38/79/569653879.db2.gz PWDKTXSITIVAOV-UHFFFAOYSA-N 0 0 458.518 5.296 50 5 JKBARN CC1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)CN(Cc2cccc([N+](=O)[O-])c2)CC3)CC1 ZINC000034755494 569655685 /nfs/dbraw/zinc/65/56/85/569655685.db2.gz FNVXVFJVQSZZMR-UHFFFAOYSA-N 0 0 477.540 5.111 50 5 JKBARN Cc1cc(Oc2nc(N3CCCCC3)nc3c2CN(Cc2ccccc2[N+](=O)[O-])CC3)ccc1F ZINC000034755541 569655921 /nfs/dbraw/zinc/65/59/21/569655921.db2.gz GATQOEBHZPUYRB-UHFFFAOYSA-N 0 0 477.540 5.173 50 5 JKBARN CC1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)CN(Cc2ccc([N+](=O)[O-])cc2)CC3)CC1 ZINC000034755499 569655922 /nfs/dbraw/zinc/65/59/22/569655922.db2.gz LLCFKXKFHDDUEA-UHFFFAOYSA-N 0 0 477.540 5.111 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@H]1c1nc2cc(-c3ccccc3C(F)(F)F)ccc2o1 ZINC000034908354 569671136 /nfs/dbraw/zinc/67/11/36/569671136.db2.gz YONHHJAKZIBXTH-NRFANRHFSA-N 0 0 481.430 6.399 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCC[C@@H]1c1nc2cc(-c3ccccc3C(F)(F)F)ccc2o1 ZINC000034908887 569671310 /nfs/dbraw/zinc/67/13/10/569671310.db2.gz WCMOBLAHSBRKQD-OAQYLSRUSA-N 0 0 496.445 6.791 50 5 JKBARN Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000034913739 569671747 /nfs/dbraw/zinc/67/17/47/569671747.db2.gz XCZPUXGJQQEGRC-UHFFFAOYSA-N 0 0 490.899 5.995 50 5 JKBARN COc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000035104033 569674909 /nfs/dbraw/zinc/67/49/09/569674909.db2.gz KIPIZEKGYMXBMO-HKWRFOASSA-N 0 0 496.519 6.004 50 5 JKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000035333231 569681010 /nfs/dbraw/zinc/68/10/10/569681010.db2.gz PUQIOMBZMOYLAU-QRVIBDJDSA-N 0 0 494.500 5.558 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 ZINC000035351858 569681741 /nfs/dbraw/zinc/68/17/41/569681741.db2.gz ROXDGYMDQHHARK-UNMCSNQZSA-N 0 0 458.276 6.283 50 5 JKBARN COc1ccc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)o2)c([N+](=O)[O-])c1 ZINC000072193660 569700047 /nfs/dbraw/zinc/70/00/47/569700047.db2.gz OFTBMDOTVVSWIB-UHFFFAOYSA-N 0 0 489.450 6.125 50 5 JKBARN O=C(CCC(=O)c1ccc2ccc3cccc4ccc1c2c34)Nc1ccccc1Cn1cncn1 ZINC000072232562 569700939 /nfs/dbraw/zinc/70/09/39/569700939.db2.gz SWZYQBCXXPNOCJ-UHFFFAOYSA-N 0 0 458.521 5.825 50 5 JKBARN Cc1c2oc3c(nc4c(c(=O)[nH]n4C4CCCCCCC4)c3C3=Cc4ccccc4OC3)c2ccc1O ZINC000079483541 569707412 /nfs/dbraw/zinc/70/74/12/569707412.db2.gz WFNMMXLONODAPL-UHFFFAOYSA-N 0 0 495.579 7.269 50 5 JKBARN COc1ccc2cc(-c3c4oc5cc(O)ccc5c4nc4c3c(=O)[nH]n4C3CCCCC3)c(=O)[nH]c2c1 ZINC000079476997 569707429 /nfs/dbraw/zinc/70/74/29/569707429.db2.gz AXQPEPKKRAPHTM-UHFFFAOYSA-N 0 0 496.523 5.352 50 5 JKBARN Cn1c2ccccc2cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCC2)c1=O ZINC000079494967 569707634 /nfs/dbraw/zinc/70/76/34/569707634.db2.gz HSJVZQVMXHENMC-UHFFFAOYSA-N 0 0 494.551 6.156 50 5 JKBARN COc1cccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3cc(C)ccc3n2)c1 ZINC000035708794 569707711 /nfs/dbraw/zinc/70/77/11/569707711.db2.gz MIEJWANBRVLLFE-UHFFFAOYSA-N 0 0 482.540 5.089 50 5 JKBARN C[C@@H]1Oc2ccccc2C=C1c1c2oc3cc(O)ccc3c2nc2c1c(=O)[nH]n2C1CCCCCCC1 ZINC000079501345 569707745 /nfs/dbraw/zinc/70/77/45/569707745.db2.gz XKUWSRFZOHUSOA-KRWDZBQOSA-N 0 0 495.579 7.349 50 5 JKBARN O=C(c1cc(-c2ccccc2)nn1-c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035725626 569708765 /nfs/dbraw/zinc/70/87/65/569708765.db2.gz WXUVYKRQYFACTG-UHFFFAOYSA-N 0 0 487.947 5.063 50 5 JKBARN O=C(c1cc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000035725612 569708792 /nfs/dbraw/zinc/70/87/92/569708792.db2.gz VQHNSOKTGMDBJV-UHFFFAOYSA-N 0 0 487.947 5.063 50 5 JKBARN O=C(NCc1ccco1)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(Cl)c(Cl)c1 ZINC000035727615 569708877 /nfs/dbraw/zinc/70/88/77/569708877.db2.gz MROVHLYQDHBUNS-UHFFFAOYSA-N 0 0 457.273 5.277 50 5 JKBARN O=C(c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(Cl)cc1)N1CCc2ccccc2C1 ZINC000035727316 569708879 /nfs/dbraw/zinc/70/88/79/569708879.db2.gz ZJUIFAIGPDPFCR-UHFFFAOYSA-N 0 0 458.905 5.299 50 5 JKBARN CC(C)CN(CC(=O)N(Cc1ccco1)Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000035767465 569710004 /nfs/dbraw/zinc/71/00/04/569710004.db2.gz BSMXQYOICJKSFF-UHFFFAOYSA-N 0 0 483.952 5.168 50 5 JKBARN CC[C@H](C)N(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000035773560 569710719 /nfs/dbraw/zinc/71/07/19/569710719.db2.gz ARNWXYLBUOZTGS-IBGZPJMESA-N 0 0 497.592 5.574 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nnc(SCc3ccc(C(F)(F)F)cc3)n2-c2ccccc2)cc1 ZINC000035848099 569716100 /nfs/dbraw/zinc/71/61/00/569716100.db2.gz KLDMEXCGONWHLY-UHFFFAOYSA-N 0 0 456.449 6.154 50 5 JKBARN CC[P@@](=Nc1cc([N+](=O)[O-])ccc1OC)(c1c(C)nn(-c2ccccc2)c1C)C(C)(C)C ZINC000089272268 569717920 /nfs/dbraw/zinc/71/79/20/569717920.db2.gz VDLLUSDKYUKVDI-JGCGQSQUSA-N 0 0 454.511 6.383 50 5 JKBARN CC(C)[C@@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872544 569719458 /nfs/dbraw/zinc/71/94/58/569719458.db2.gz OJQLQHOWMVOECV-PXDATVDWSA-N 0 0 469.585 6.281 50 5 JKBARN CC[C@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872490 569719464 /nfs/dbraw/zinc/71/94/64/569719464.db2.gz RVTHYTJGQDWLKO-RDPSFJRHSA-N 0 0 455.558 6.035 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)N1CCCC1 ZINC000035872498 569719492 /nfs/dbraw/zinc/71/94/92/569719492.db2.gz HSNCIVKFVADAQP-XMMPIXPASA-N 0 0 453.542 5.742 50 5 JKBARN CC[C@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872492 569719502 /nfs/dbraw/zinc/71/95/02/569719502.db2.gz RVTHYTJGQDWLKO-GBXCKJPGSA-N 0 0 455.558 6.035 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCc1ccco1 ZINC000035872557 569719503 /nfs/dbraw/zinc/71/95/03/569719503.db2.gz FYWLOAYECMLEOU-RUZDIDTESA-N 0 0 497.526 6.168 50 5 JKBARN CC(C)CNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872607 569719584 /nfs/dbraw/zinc/71/95/84/569719584.db2.gz YGFJEKLNVMJLOJ-XMMPIXPASA-N 0 0 473.548 6.031 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NC1CC1 ZINC000035872588 569719607 /nfs/dbraw/zinc/71/96/07/569719607.db2.gz SRHJCDKNTVETPK-QHCPKHFHSA-N 0 0 457.505 5.538 50 5 JKBARN CC[C@@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872612 569719610 /nfs/dbraw/zinc/71/96/10/569719610.db2.gz NLBGRUNQPDVEPR-NTKDMRAZSA-N 0 0 473.548 6.174 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)N1CCCC1 ZINC000035872619 569719613 /nfs/dbraw/zinc/71/96/13/569719613.db2.gz ASMOVHJFZFHXGZ-XMMPIXPASA-N 0 0 471.532 5.881 50 5 JKBARN CC(C)[C@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872678 569719614 /nfs/dbraw/zinc/71/96/14/569719614.db2.gz KPEBNQCBNAYMJM-NBGIEHNGSA-N 0 0 487.575 6.420 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NC1CC1 ZINC000035872589 569719628 /nfs/dbraw/zinc/71/96/28/569719628.db2.gz SRHJCDKNTVETPK-HSZRJFAPSA-N 0 0 457.505 5.538 50 5 JKBARN CC[C@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN([C@@H]2CCCc3ccccc32)C1=O ZINC000035882741 569719824 /nfs/dbraw/zinc/71/98/24/569719824.db2.gz VLWQLUXXXVROQR-JWQCQUIFSA-N 0 0 485.540 5.424 50 5 JKBARN CC[C@@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN([C@H]2CCCc3ccccc32)C1=O ZINC000035882750 569719930 /nfs/dbraw/zinc/71/99/30/569719930.db2.gz VLWQLUXXXVROQR-DQEYMECFSA-N 0 0 485.540 5.424 50 5 JKBARN O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000090451209 569720919 /nfs/dbraw/zinc/72/09/19/569720919.db2.gz CRQFTYNWCBABRS-UHFFFAOYSA-N 0 0 459.683 5.494 50 5 JKBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)CC(C)(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000035887940 569721149 /nfs/dbraw/zinc/72/11/49/569721149.db2.gz SPGDISJWWYTFEF-UHFFFAOYSA-N 0 0 487.604 5.036 50 5 JKBARN CCCc1nc2sc3c(c2c(N2CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)CC2)n1)CCCCC3 ZINC000035892567 569722512 /nfs/dbraw/zinc/72/25/12/569722512.db2.gz XUGOPPCUEAHGIE-UHFFFAOYSA-N 0 0 493.633 5.092 50 5 JKBARN Cc1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)cc1C ZINC000035910814 569726072 /nfs/dbraw/zinc/72/60/72/569726072.db2.gz CFWJERBZNGATCV-XMMPIXPASA-N 0 0 481.961 5.896 50 5 JKBARN COc1ccc(N2C(=O)CS[C@@H]2c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc1 ZINC000035910910 569726101 /nfs/dbraw/zinc/72/61/01/569726101.db2.gz PBXYWZSBXQYYCU-HSZRJFAPSA-N 0 0 483.933 5.288 50 5 JKBARN Cc1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)c(C)c1 ZINC000035912237 569727257 /nfs/dbraw/zinc/72/72/57/569727257.db2.gz SEKRUWAYEBOKSM-RUZDIDTESA-N 0 0 461.543 5.551 50 5 JKBARN Cc1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)c(C)c1 ZINC000035912236 569727278 /nfs/dbraw/zinc/72/72/78/569727278.db2.gz SEKRUWAYEBOKSM-VWLOTQADSA-N 0 0 461.543 5.551 50 5 JKBARN Cc1ccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1C ZINC000035912256 569727311 /nfs/dbraw/zinc/72/73/11/569727311.db2.gz RNRWHZFRXKTYOT-VWLOTQADSA-N 0 0 461.543 5.551 50 5 JKBARN Cc1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)c(C)c1 ZINC000035912232 569727333 /nfs/dbraw/zinc/72/73/33/569727333.db2.gz UTRWPJZAWIEPPX-DEOSSOPVSA-N 0 0 481.961 5.896 50 5 JKBARN CCOc1ccccc1N1C(=O)CS[C@@H]1c1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000035924952 569728509 /nfs/dbraw/zinc/72/85/09/569728509.db2.gz SVQJAIFGMBAUJQ-RUZDIDTESA-N 0 0 477.542 5.333 50 5 JKBARN CCOc1ccccc1N1C(=O)CS[C@H]1c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000035924993 569728520 /nfs/dbraw/zinc/72/85/20/569728520.db2.gz NUNUDAWFKWOJJY-DEOSSOPVSA-N 0 0 463.515 5.024 50 5 JKBARN CCOc1ccccc1N1C(=O)CS[C@H]1c1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000035924951 569728556 /nfs/dbraw/zinc/72/85/56/569728556.db2.gz SVQJAIFGMBAUJQ-VWLOTQADSA-N 0 0 477.542 5.333 50 5 JKBARN O=C(Nc1ccc([C@@H]2SCC(=O)N2c2ccc3c(c2)CCC3)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000035925224 569728654 /nfs/dbraw/zinc/72/86/54/569728654.db2.gz MVOHWEGKMQUDJZ-VWLOTQADSA-N 0 0 493.972 5.768 50 5 JKBARN O=C(Nc1ccc([C@H]2SCC(=O)N2c2ccc3c(c2)CCC3)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000035925177 569728661 /nfs/dbraw/zinc/72/86/61/569728661.db2.gz YOAGACRBTVNJFG-RUZDIDTESA-N 0 0 459.527 5.114 50 5 JKBARN CC(C)c1ccccc1N1C(=O)CS[C@H]1c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000035927543 569730578 /nfs/dbraw/zinc/73/05/78/569730578.db2.gz PBILNMYKXWASSI-VWLOTQADSA-N 0 0 461.543 5.749 50 5 JKBARN Cc1ccc(F)c(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1 ZINC000035928038 569730781 /nfs/dbraw/zinc/73/07/81/569730781.db2.gz OYNPUHDUURZKIX-QHCPKHFHSA-N 0 0 451.479 5.073 50 5 JKBARN CC(C)(C)c1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000035928150 569730897 /nfs/dbraw/zinc/73/08/97/569730897.db2.gz UOLDGGZWUNBHFJ-VWLOTQADSA-N 0 0 475.570 5.923 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN(c3nc(-c4cccc5ccccc54)cs3)CC2)c(Cl)c1 ZINC000096191679 569737146 /nfs/dbraw/zinc/73/71/46/569737146.db2.gz YUKUVPKUSQNHHQ-UHFFFAOYSA-N 0 0 450.951 5.852 50 5 JKBARN COCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1Cl ZINC000096277770 569739945 /nfs/dbraw/zinc/73/99/45/569739945.db2.gz XILVUVXITBEXRF-JOCHJYFZSA-N 0 0 491.975 5.536 50 5 JKBARN O=C1c2n[nH]c(-c3ccc([N+](=O)[O-])cc3)c2[C@@H](c2ccc(Br)cc2)N1c1ccccc1 ZINC000096581686 569741785 /nfs/dbraw/zinc/74/17/85/569741785.db2.gz JXBFBSDXXBWGCE-JOCHJYFZSA-N 0 0 475.302 5.497 50 5 JKBARN O=C1c2n[nH]c(-c3ccc([N+](=O)[O-])cc3)c2[C@H](c2ccc(Br)cc2)N1c1ccccc1 ZINC000096581688 569741799 /nfs/dbraw/zinc/74/17/99/569741799.db2.gz JXBFBSDXXBWGCE-QFIPXVFZSA-N 0 0 475.302 5.497 50 5 JKBARN Cc1c([C@@H](Nc2ccc3ccccc3c2)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C ZINC000096581992 569741946 /nfs/dbraw/zinc/74/19/46/569741946.db2.gz TUOYUPMYLADBNG-MHZLTWQESA-N 0 0 464.525 5.747 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4ccc(C)cc4)CCC[C@H]3[C@@H]2c2ccc(C)cc2)n1 ZINC000097437077 569744999 /nfs/dbraw/zinc/74/49/99/569744999.db2.gz JUQKZCJFATZVTA-YWQAOIHBSA-N 0 0 483.572 5.865 50 5 JKBARN Cc1c(C(=O)NCc2ccco2)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1[N+](=O)[O-] ZINC000036008714 569747971 /nfs/dbraw/zinc/74/79/71/569747971.db2.gz LJEAYSYLZBZWPG-UHFFFAOYSA-N 0 0 452.854 5.058 50 5 JKBARN O=[N+]([O-])c1ccc(-c2ccc(/C=C\c3ccc4cccc(OCc5ccccc5Cl)c4n3)o2)cc1 ZINC000098021251 569749582 /nfs/dbraw/zinc/74/95/82/569749582.db2.gz SGCYVEQKFQTFGQ-QINSGFPZSA-N 0 0 482.923 7.806 50 5 JKBARN CCCCCCOc1ccc(/C=C2\c3cc([N+](=O)[O-])ccc3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000100046003 569751959 /nfs/dbraw/zinc/75/19/59/569751959.db2.gz AEVVCUHCBINIBD-LPYMAVHISA-N 0 0 489.484 6.940 50 5 JKBARN O=C(Nc1ccc2ccccc2c1)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000100314816 569757310 /nfs/dbraw/zinc/75/73/10/569757310.db2.gz DXLHCAMBDPUYIG-UHFFFAOYSA-N 0 0 473.401 5.560 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cn1)c1sc2c(c1Cl)c(OC(F)F)ccc2Br ZINC000036611087 569777445 /nfs/dbraw/zinc/77/74/45/569777445.db2.gz SZOWIBUJBWSUPZ-UHFFFAOYSA-N 0 0 478.658 5.474 50 5 JKBARN COC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C/c1ccc(Cl)cc1 ZINC000100556866 569764513 /nfs/dbraw/zinc/76/45/13/569764513.db2.gz LCJXWSVJRPZNJK-GIDUJCDVSA-N 0 0 481.804 5.421 50 5 JKBARN Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000100671081 569766449 /nfs/dbraw/zinc/76/64/49/569766449.db2.gz YRAMATYAJBHSPU-OFNKIYASSA-N 0 0 498.764 6.561 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000100702423 569767240 /nfs/dbraw/zinc/76/72/40/569767240.db2.gz RDMWRYRPMVIESM-UNMCSNQZSA-N 0 0 450.292 5.600 50 5 JKBARN O=[N+]([O-])c1c(Nc2ccccc2)c([N+](=O)[O-])c(Nc2ccccc2)c([N+](=O)[O-])c1Nc1ccccc1 ZINC000100711059 569767533 /nfs/dbraw/zinc/76/75/33/569767533.db2.gz CJVRVJKPDYRJCZ-UHFFFAOYSA-N 0 0 486.444 6.642 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000100727232 569767953 /nfs/dbraw/zinc/76/79/53/569767953.db2.gz MRKKITPQJQBXCT-AHWVRZQESA-N 0 0 455.901 6.644 50 5 JKBARN CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000036352160 569771296 /nfs/dbraw/zinc/77/12/96/569771296.db2.gz RGMNHAFWFHDJKK-VWNXMTODSA-N 0 0 494.345 5.998 50 5 JKBARN O=C(Nc1nc2n(n1)[C@H](c1ccccc1)CC(c1ccc(Cl)cc1)=N2)c1cccc([N+](=O)[O-])c1 ZINC000100884312 569774058 /nfs/dbraw/zinc/77/40/58/569774058.db2.gz HWHBVHVSEBRBNC-NRFANRHFSA-N 0 0 472.892 5.148 50 5 JKBARN O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2n(n1)[C@H](c1ccccc1)CC(c1ccc(Cl)cc1)=N2 ZINC000100893543 569774488 /nfs/dbraw/zinc/77/44/88/569774488.db2.gz FVSLAVOEKJYXJB-PZVJUEDKSA-N 0 0 498.930 5.548 50 5 JKBARN O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)CC(c1ccccc1)=N2 ZINC000101022563 569779683 /nfs/dbraw/zinc/77/96/83/569779683.db2.gz WYOFTZMRJCIWMX-PZVJUEDKSA-N 0 0 482.475 5.033 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)c1 ZINC000037042212 569781358 /nfs/dbraw/zinc/78/13/58/569781358.db2.gz YAIJAKJSRAOCBS-UNMCSNQZSA-N 0 0 450.292 5.600 50 5 JKBARN O=C(Nc1oc2ccccc2c(=O)c1-c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000101083969 569781945 /nfs/dbraw/zinc/78/19/45/569781945.db2.gz DQEODRQBYMLODR-UHFFFAOYSA-N 0 0 465.259 5.383 50 5 JKBARN C[C@@H](c1ccccc1)N(CCc1nc(-c2ccc(N(C)C)cc2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000037263803 569781974 /nfs/dbraw/zinc/78/19/74/569781974.db2.gz YCKJCJMCTNUKHE-IBGZPJMESA-N 0 0 485.544 5.157 50 5 JKBARN O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1)N1CCCC1 ZINC000037380716 569784960 /nfs/dbraw/zinc/78/49/60/569784960.db2.gz HBDRCLUYSVWTFP-VWLOTQADSA-N 0 0 471.532 5.881 50 5 JKBARN CC(C)Oc1nc(-c2ccc(F)cc2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000037384618 569785739 /nfs/dbraw/zinc/78/57/39/569785739.db2.gz AZMDZQNCWKJXNF-UHFFFAOYSA-N 0 0 461.453 5.021 50 5 JKBARN CCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037385108 569786024 /nfs/dbraw/zinc/78/60/24/569786024.db2.gz WANHVKNLGNTWLJ-UHFFFAOYSA-N 0 0 498.326 5.800 50 5 JKBARN CCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000037385207 569786128 /nfs/dbraw/zinc/78/61/28/569786128.db2.gz MEYWIEOXIYJEIS-UHFFFAOYSA-N 0 0 497.433 5.512 50 5 JKBARN Cc1nn(-c2ccccc2)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2Cl)c1=O ZINC000101295870 569790127 /nfs/dbraw/zinc/79/01/27/569790127.db2.gz OHAAEVVJTLTHJF-UHFFFAOYSA-N 0 0 460.877 5.022 50 5 JKBARN O=C(Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1 ZINC000101330810 569793367 /nfs/dbraw/zinc/79/33/67/569793367.db2.gz ZQMCBXHHTJVJOV-UHFFFAOYSA-N 0 0 464.817 5.003 50 5 JKBARN COc1cc(-c2c(NC(=O)c3cccc([N+](=O)[O-])c3)sc3ccccc3c2=O)cc(OC)c1OC ZINC000101331071 569793390 /nfs/dbraw/zinc/79/33/90/569793390.db2.gz STSOAWCBLWUNPE-UHFFFAOYSA-N 0 0 492.509 5.115 50 5 JKBARN O=C(Nc1oc2ccc(Cl)cc2c(=O)c1-c1cccc2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000101332154 569793510 /nfs/dbraw/zinc/79/35/10/569793510.db2.gz DBJMYXKFKLTSQJ-UHFFFAOYSA-N 0 0 470.868 6.427 50 5 JKBARN O=C(Nc1sc2ccccc2c(=O)c1-c1cccc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000101366798 569794535 /nfs/dbraw/zinc/79/45/35/569794535.db2.gz WQYDQWXISXMQNA-UHFFFAOYSA-N 0 0 452.491 6.242 50 5 JKBARN COc1cccc(-c2c(NC(=O)c3cccc([N+](=O)[O-])c3)oc3ccc(Cl)cc3c2=O)c1 ZINC000101365141 569794542 /nfs/dbraw/zinc/79/45/42/569794542.db2.gz GDNKVNKBFNJVSJ-UHFFFAOYSA-N 0 0 450.834 5.283 50 5 JKBARN Cc1ccc(N(C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)S(=O)(=O)c2ccccc2C)cc1 ZINC000037560569 569795535 /nfs/dbraw/zinc/79/55/35/569795535.db2.gz UCDVFXNRARFARR-UHFFFAOYSA-N 0 0 479.602 5.072 50 5 JKBARN COc1ccc(C(=O)N(c2ccc(F)cc2)C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000037559558 569795543 /nfs/dbraw/zinc/79/55/43/569795543.db2.gz WUCZXIWLDKWRLV-UHFFFAOYSA-N 0 0 463.509 5.054 50 5 JKBARN Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)Nc3cccc(C)c3)c2)cc1 ZINC000037601508 569797327 /nfs/dbraw/zinc/79/73/27/569797327.db2.gz OPJNGJSNYXWCON-UHFFFAOYSA-N 0 0 493.563 6.240 50 5 JKBARN O=c1nc2n(nc1-c1ccc(F)cc1)[C@@H](/C(Cl)=C\c1ccc([N+](=O)[O-])cc1)Nc1ccccc1-2 ZINC000101459235 569798406 /nfs/dbraw/zinc/79/84/06/569798406.db2.gz YHHULYYWKAISET-FOYGFLCZSA-N 0 0 475.867 5.224 50 5 JKBARN CCc1ccc2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3cccc([N+](=O)[O-])c3)c2c1 ZINC000101470313 569798841 /nfs/dbraw/zinc/79/88/41/569798841.db2.gz ZJJAXFPYYKQWJW-UHFFFAOYSA-N 0 0 454.438 5.929 50 5 JKBARN O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(NCCC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000101639231 569802282 /nfs/dbraw/zinc/80/22/82/569802282.db2.gz LQSIIHOHLZOGMC-JWQCQUIFSA-N 0 0 483.568 5.909 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC1CCCCC1 ZINC000102095915 569809606 /nfs/dbraw/zinc/80/96/06/569809606.db2.gz HFHUIYUGICJXBJ-UHFFFAOYSA-N 0 0 463.834 5.062 50 5 JKBARN O=[N+]([O-])c1ccc(Oc2ccc3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3c2)c([N+](=O)[O-])c1 ZINC000102106938 569809757 /nfs/dbraw/zinc/80/97/57/569809757.db2.gz ZLIHGNWBFSBEKJ-UHFFFAOYSA-N 0 0 492.356 6.057 50 5 JKBARN O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCC/C4=C/c4ccccc4)[C@@H](c4ccccc4)N23)c1 ZINC000102429273 569813014 /nfs/dbraw/zinc/81/30/14/569813014.db2.gz BCDNAOCWEMINJR-ZLXXADCTSA-N 0 0 477.589 7.575 50 5 JKBARN CN1c2ccccc2C(C)(C)/C1=C1\C=NN(C)[P@]1(=Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000102444931 569813204 /nfs/dbraw/zinc/81/32/04/569813204.db2.gz DFZPDOXSYZTLMD-ICXUVVTQSA-N 0 0 480.509 5.160 50 5 JKBARN CN1c2ccccc2C(C)(C)/C1=C1\C=NN(C)[P@@]1(=Nc1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000102444952 569813215 /nfs/dbraw/zinc/81/32/15/569813215.db2.gz ULWSJERTDOKYAZ-VYNDZEEYSA-N 0 0 480.509 5.160 50 5 JKBARN CC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000102500757 569813641 /nfs/dbraw/zinc/81/36/41/569813641.db2.gz BMHJHKFLXMKPMF-DCFHFQCYSA-N 0 0 453.498 6.165 50 5 JKBARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000102500015 569813652 /nfs/dbraw/zinc/81/36/52/569813652.db2.gz GDRGSFMPKPNDGM-ACSYHNTCSA-N 0 0 497.551 6.564 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000102491753 569813674 /nfs/dbraw/zinc/81/36/74/569813674.db2.gz JLVYRCWYBULNSR-FQEVSTJZSA-N 0 0 459.424 5.950 50 5 JKBARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1 ZINC000102648386 569815015 /nfs/dbraw/zinc/81/50/15/569815015.db2.gz HIPOUBMEQUKABJ-WRONEBCDSA-N 0 0 499.567 7.318 50 5 JKBARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccco1 ZINC000102648393 569815051 /nfs/dbraw/zinc/81/50/51/569815051.db2.gz HIPOUBMEQUKABJ-ACSYHNTCSA-N 0 0 499.567 7.318 50 5 JKBARN O=C1c2ccccc2C(=CNc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1C(F)(F)F ZINC000102944469 569829722 /nfs/dbraw/zinc/82/97/22/569829722.db2.gz XIYGMBVAYNMXRA-QGOAFFKASA-N 0 0 453.376 5.254 50 5 JKBARN Cc1c([N+](=O)[O-])cc(C(c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] ZINC000104202976 569843003 /nfs/dbraw/zinc/84/30/03/569843003.db2.gz PDHBCVWDGOMJTL-UHFFFAOYSA-N 0 0 493.643 5.438 50 5 JKBARN COC(=O)CN1[C@H](c2ccccc2)c2cc(Br)ccc2N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000049563695 569848776 /nfs/dbraw/zinc/84/87/76/569848776.db2.gz SRHQYJVMKSILMY-PKTZIBPZSA-N 0 0 482.334 5.046 50 5 JKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN21 ZINC000105833454 569853455 /nfs/dbraw/zinc/85/34/55/569853455.db2.gz UPLQGFQGTUNAID-FYYLOGMGSA-N 0 0 464.319 5.774 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3c4ccccc4cc4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000136161964 569864541 /nfs/dbraw/zinc/86/45/41/569864541.db2.gz BRPVDHVWYDPSQO-OIFRRMEBSA-N 0 0 484.555 6.040 50 5 JKBARN C[C@H](Sc1nc2ccccc2c(=O)n1[C@@H]1CCC[C@@H](C)[C@@H]1C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000195529330 569873492 /nfs/dbraw/zinc/87/34/92/569873492.db2.gz MFWWICBCDMOQEH-TXXWUTRGSA-N 0 0 480.590 5.421 50 5 JKBARN COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)c2c1 ZINC000215699673 569877441 /nfs/dbraw/zinc/87/74/41/569877441.db2.gz RNIWSMRMGOCKBE-KSEXSDGBSA-N 0 0 490.903 5.148 50 5 JKBARN O=C(c1ccc(Br)cc1)[C@@H]1[C@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H]2C=Cc3ccccc3N21 ZINC000229950549 570042648 /nfs/dbraw/zinc/04/26/48/570042648.db2.gz NVSRYIFVBUTHEE-YCAMKHIRSA-N 0 0 475.342 5.345 50 5 JKBARN Oc1c2c(c(O)n1-c1ccc(F)cc1)[C@@H](c1c3ccccc3cc3ccccc31)N(c1ccccc1)O2 ZINC000230023373 570043586 /nfs/dbraw/zinc/04/35/86/570043586.db2.gz CFQJURVDZRPFOM-ZGIBFIJWSA-N 0 0 488.518 6.183 50 5 JKBARN CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)o1 ZINC000245228677 570055893 /nfs/dbraw/zinc/05/58/93/570055893.db2.gz BXTAQYXRAXXOCR-KNQAVFIVSA-N 0 0 468.307 5.755 50 5 JKBARN O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(N[C@H](Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000245328318 570065672 /nfs/dbraw/zinc/06/56/72/570065672.db2.gz NAVYTIZMNSCMAS-VDKIKQQVSA-N 0 0 467.525 5.446 50 5 JKBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N[C@H](Cc4ccccc4)c4ccccc4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000245343183 570067125 /nfs/dbraw/zinc/06/71/25/570067125.db2.gz HKMIQHRDHBQZCJ-POWYGARRSA-N 0 0 483.568 5.916 50 5 JKBARN CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000252017199 570079869 /nfs/dbraw/zinc/07/98/69/570079869.db2.gz WEWBUNOPFNABHK-VWNXMTODSA-N 0 0 478.346 6.162 50 5 JKBARN CCCCn1c2ccc([N+](=O)[O-])cc2nc1-c1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000252494076 570081962 /nfs/dbraw/zinc/08/19/62/570081962.db2.gz NKKFHDPAKLMNFD-UHFFFAOYSA-N 0 0 464.547 5.521 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4cccs4)C[C@H](C)C[C@@H]3[C@H]2c2cccs2)n1 ZINC000252642022 570090543 /nfs/dbraw/zinc/09/05/43/570090543.db2.gz ZIIBGJLLXHGQHL-HZBYHQDGSA-N 0 0 481.603 5.617 50 5 JKBARN Cc1ccc(Sc2ccc(C(=O)N3CCCN(C(=O)c4cccc(C)c4)CC3)cc2[N+](=O)[O-])cc1 ZINC000253417682 570098808 /nfs/dbraw/zinc/09/88/08/570098808.db2.gz ZTLVPBUAZSXMFQ-UHFFFAOYSA-N 0 0 489.597 5.351 50 5 JKBARN COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000253613390 570104775 /nfs/dbraw/zinc/10/47/75/570104775.db2.gz JWDBQQBFNKFKTA-GMAHTHKFSA-N 0 0 480.318 5.608 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H]([N+](=O)[O-])[C@@]4(Cl)CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000257348784 570152551 /nfs/dbraw/zinc/15/25/51/570152551.db2.gz IUOUNLSFGGCHFC-AXKQTBINSA-N 0 0 466.106 7.293 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H]([N+](=O)[O-])[C@@]4(Cl)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000257348879 570152613 /nfs/dbraw/zinc/15/26/13/570152613.db2.gz JQQAXXNZGKFEGG-DNKIUXKZSA-N 0 0 468.122 7.085 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@](Cl)([N+](=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257358642 570153716 /nfs/dbraw/zinc/15/37/16/570153716.db2.gz VPFGMEFQGQTRJH-KFXBGMTHSA-N 0 0 452.123 8.320 50 5 JKBARN COc1cc2ccc3c(CCN(C)C(=O)COc4ccccc4)cc(OC)c(OC)c3c2cc1OC ZINC000263585361 570171027 /nfs/dbraw/zinc/17/10/27/570171027.db2.gz HUDIGMKBWRISNE-UHFFFAOYSA-N 0 0 489.568 5.107 50 5 biogenic JKBARN COc1cc2ccc3c(CCN(C)C(=O)[C@H]4CCOC(C)(C)C4)cc(OC)c(OC)c3c2cc1OC ZINC000263585499 570171035 /nfs/dbraw/zinc/17/10/35/570171035.db2.gz JICAZHYDZHNSEE-FQEVSTJZSA-N 0 0 495.616 5.234 50 5 biogenic JKBARN CC(C)CN(CC(=O)Nc1nc(-c2ccccc2)cs1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000740867 193909698 /nfs/dbraw/zinc/90/96/98/193909698.db2.gz GTNANEVAKQXZPP-UHFFFAOYSA-N 0 0 472.954 5.109 50 5 JKBARN O=C(Nc1ccc(Cl)cc1)N[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000000754254 193910729 /nfs/dbraw/zinc/91/07/29/193910729.db2.gz AQOKBASPPXCSDY-OAHLLOKOSA-N 0 0 465.120 5.382 50 5 JKBARN O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000000830428 193920812 /nfs/dbraw/zinc/92/08/12/193920812.db2.gz MSQPWZHHODSGJM-UHFFFAOYSA-N 0 0 462.643 5.664 50 5 JKBARN O=C(Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000000834950 193921732 /nfs/dbraw/zinc/92/17/32/193921732.db2.gz BXUGUWFULVIIPY-UHFFFAOYSA-N 0 0 478.258 6.164 50 5 JKBARN O=C(Nc1ccc2nn(-c3cccc(Cl)c3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000000847187 193925981 /nfs/dbraw/zinc/92/59/81/193925981.db2.gz FGYANRCMNFPLJX-UHFFFAOYSA-N 0 0 459.849 5.494 50 5 JKBARN Cc1cccc(-c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2-c2ccccc2)c1 ZINC000000902394 193957431 /nfs/dbraw/zinc/95/74/31/193957431.db2.gz MUBVMYFNTNHGOZ-UHFFFAOYSA-N 0 0 459.531 5.190 50 5 JKBARN O=c1[nH]nc(-c2ccc(F)cc2)cc1Cc1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12 ZINC000001029434 194005523 /nfs/dbraw/zinc/00/55/23/194005523.db2.gz CHIRKLJZPHIWRJ-UHFFFAOYSA-N 0 0 454.461 5.078 50 5 JKBARN Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000001031871 194006051 /nfs/dbraw/zinc/00/60/51/194006051.db2.gz GJBJJBWIINVPRB-UHFFFAOYSA-N 0 0 466.906 5.644 50 5 JKBARN O=C(NC(=O)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1)Nc1ccccc1C(F)(F)F ZINC000001047330 194009019 /nfs/dbraw/zinc/00/90/19/194009019.db2.gz ZEPZFZFZKAGFNP-UHFFFAOYSA-N 0 0 479.798 6.021 50 5 JKBARN COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001065262 194013755 /nfs/dbraw/zinc/01/37/55/194013755.db2.gz DWZIRKAQEJAOGF-UHFFFAOYSA-N 0 0 482.448 5.889 50 5 JKBARN COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001066536 194014418 /nfs/dbraw/zinc/01/44/18/194014418.db2.gz CRYXZNSBDSQLSQ-UHFFFAOYSA-N 0 0 471.494 6.392 50 5 JKBARN COCc1cc(C)nc2sc3c(c21)N[C@@H](c1ccccc1[N+](=O)[O-])N(Cc1ccccc1)C3=O ZINC000001070824 194016081 /nfs/dbraw/zinc/01/60/81/194016081.db2.gz QREHPIODPPEBED-HSZRJFAPSA-N 0 0 474.542 5.426 50 5 JKBARN COCc1cc(C)nc2sc3c(c21)N[C@H](c1ccccc1[N+](=O)[O-])N(Cc1ccccc1)C3=O ZINC000001070822 194016104 /nfs/dbraw/zinc/01/61/04/194016104.db2.gz QREHPIODPPEBED-QHCPKHFHSA-N 0 0 474.542 5.426 50 5 JKBARN COCc1cc(C)nc2sc3c(c21)N[C@@H](c1ccccc1[N+](=O)[O-])N(c1ccccc1)C3=O ZINC000001072468 194016658 /nfs/dbraw/zinc/01/66/58/194016658.db2.gz HNJTXCULSRIVOX-JOCHJYFZSA-N 0 0 460.515 5.430 50 5 JKBARN O=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3)n2-c2ccccc2)c2cccnc21 ZINC000001089647 194021686 /nfs/dbraw/zinc/02/16/86/194021686.db2.gz CAYNCODJBVZVDW-UHFFFAOYSA-N 0 0 455.499 5.454 50 5 JKBARN O=C1c2c(cc(Oc3ccccc3)cc2[N+](=O)[O-])Oc2ccccc2N1CCc1ccccc1 ZINC000001088450 194021705 /nfs/dbraw/zinc/02/17/05/194021705.db2.gz JAIRWGJJRIQIBM-UHFFFAOYSA-N 0 0 452.466 6.382 50 5 JKBARN COc1cc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)ccc1NC(=O)c1cc2ccccc2o1 ZINC000001107079 194025878 /nfs/dbraw/zinc/02/58/78/194025878.db2.gz LPCJGUIBOPREHC-YRNVUSSQSA-N 0 0 491.887 5.907 50 5 JKBARN CCOc1ccc(NC(=O)c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)sc3c2CCC3)cc1 ZINC000001081040 194020480 /nfs/dbraw/zinc/02/04/80/194020480.db2.gz OBHMSSHUIITDTO-UHFFFAOYSA-N 0 0 451.504 5.048 50 5 JKBARN CCOc1ccc(NC(=O)c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)sc3c2CCCC3)cc1 ZINC000001081048 194020540 /nfs/dbraw/zinc/02/05/40/194020540.db2.gz XLULAFHYDICAJV-UHFFFAOYSA-N 0 0 465.531 5.438 50 5 JKBARN CCc1cc(I)ccc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001113902 194028599 /nfs/dbraw/zinc/02/85/99/194028599.db2.gz OXPXLPLDBYVOEQ-UHFFFAOYSA-N 0 0 462.243 5.274 50 5 JKBARN O=C(Nc1ccccc1-c1ccccc1)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 ZINC000001085687 194021229 /nfs/dbraw/zinc/02/12/29/194021229.db2.gz FAAIQLLABKJJJL-UHFFFAOYSA-N 0 0 463.449 5.315 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C/[C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)o1 ZINC000001118729 194031939 /nfs/dbraw/zinc/03/19/39/194031939.db2.gz PYOXOAKBHXEOEZ-JARZOMNASA-N 0 0 477.477 5.315 50 5 JKBARN O=[N+]([O-])c1cc(NC(=S)NCc2ccc(Cl)cc2)cc(OCC(F)(F)C(F)F)c1 ZINC000001122027 194034243 /nfs/dbraw/zinc/03/42/43/194034243.db2.gz OWVJPJXDTNFXHD-UHFFFAOYSA-N 0 0 451.829 5.014 50 5 JKBARN O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001122473 194034591 /nfs/dbraw/zinc/03/45/91/194034591.db2.gz GJUNORYGYLAVLD-UHFFFAOYSA-N 0 0 473.432 6.173 50 5 JKBARN CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1sc2ccccc2c1Cl ZINC000001122980 194034834 /nfs/dbraw/zinc/03/48/34/194034834.db2.gz FEZHYTQJXXVBMA-UHFFFAOYSA-N 0 0 458.952 5.716 50 5 JKBARN O=C(COC(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001123017 194034886 /nfs/dbraw/zinc/03/48/86/194034886.db2.gz UDOHJEJNMUPRBT-UHFFFAOYSA-N 0 0 463.833 5.005 50 5 JKBARN COc1ccc(CN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001123454 194035150 /nfs/dbraw/zinc/03/51/50/194035150.db2.gz XOSFYDGOXQXYLZ-DEOSSOPVSA-N 0 0 470.481 5.072 50 5 JKBARN O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000001126446 194036410 /nfs/dbraw/zinc/03/64/10/194036410.db2.gz OLQZSTZLELXOFP-UHFFFAOYSA-N 0 0 485.871 5.571 50 5 JKBARN CC[C@@H](Sc1nnc(-c2ccc(C)c(Cl)c2)n1CC)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000001113691 194028660 /nfs/dbraw/zinc/02/86/60/194028660.db2.gz YWVVFHQYAAKLMU-GOSISDBHSA-N 0 0 459.959 5.344 50 5 JKBARN COc1ccc2ccc(OC)c(/C=C3\SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)c2c1 ZINC000001140430 194044368 /nfs/dbraw/zinc/04/43/68/194044368.db2.gz KRKOVBFMLWERJO-MTJSOVHGSA-N 0 0 450.472 5.002 50 5 JKBARN Cc1ccccc1OCC(=O)OCC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000001154801 194052392 /nfs/dbraw/zinc/05/23/92/194052392.db2.gz YRKOJFHTXACDAF-UHFFFAOYSA-N 0 0 455.850 5.154 50 5 JKBARN COc1ccc(-c2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3o2)cc1Cl ZINC000001156610 194052982 /nfs/dbraw/zinc/05/29/82/194052982.db2.gz FHSJXDXQIRJWCQ-UHFFFAOYSA-N 0 0 453.838 5.083 50 5 JKBARN O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1OCC(F)(F)F ZINC000001158912 194053971 /nfs/dbraw/zinc/05/39/71/194053971.db2.gz GLANFZDHOGFDAG-UHFFFAOYSA-N 0 0 454.348 5.286 50 5 JKBARN Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1 ZINC000001159822 194054230 /nfs/dbraw/zinc/05/42/30/194054230.db2.gz PBGXLHNKUDVUGA-UHFFFAOYSA-N 0 0 473.558 5.249 50 5 JKBARN COc1cc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)ccc1NC(=O)c1cc2ccccc2o1 ZINC000001194103 194066835 /nfs/dbraw/zinc/06/68/35/194066835.db2.gz RRTFKESPNLNOJE-UHFFFAOYSA-N 0 0 497.463 6.114 50 5 JKBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 ZINC000001208328 194070730 /nfs/dbraw/zinc/07/07/30/194070730.db2.gz MTPCTVBIIGKYJF-UHFFFAOYSA-N 0 0 468.263 5.183 50 5 JKBARN O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001208364 194070743 /nfs/dbraw/zinc/07/07/43/194070743.db2.gz KXNGMBZHQQQZKL-UHFFFAOYSA-N 0 0 457.467 6.089 50 5 JKBARN Cc1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)c3C)nc2c1 ZINC000001207901 194070749 /nfs/dbraw/zinc/07/07/49/194070749.db2.gz ZYNCBLWDHFOCQU-UHFFFAOYSA-N 0 0 453.454 6.532 50 5 JKBARN Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc2c1 ZINC000001172737 194061056 /nfs/dbraw/zinc/06/10/56/194061056.db2.gz XVVKPGOSTYGCFQ-UHFFFAOYSA-N 0 0 466.906 5.492 50 5 JKBARN COc1ccc(-c2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4C)ccc3o2)cc1Br ZINC000001207129 194070320 /nfs/dbraw/zinc/07/03/20/194070320.db2.gz HHOPENMZUDQPJO-UHFFFAOYSA-N 0 0 482.290 5.735 50 5 JKBARN O=C(N[C@@H](NC(=S)Nc1cccc2ccccc21)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000001232098 194076935 /nfs/dbraw/zinc/07/69/35/194076935.db2.gz RPQYBWJXKWYUFD-SFHVURJKSA-N 0 0 497.791 5.161 50 5 JKBARN O=C(N[C@H](NC(=S)Nc1cccc2ccccc21)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000001232145 194077117 /nfs/dbraw/zinc/07/71/17/194077117.db2.gz IQVUTBMGOYXRPH-GOSISDBHSA-N 0 0 497.791 5.161 50 5 JKBARN O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1ccc(-c2nc3ccccc3[nH]2)cc1 ZINC000001234094 194077568 /nfs/dbraw/zinc/07/75/68/194077568.db2.gz UODUDFGKGWUBEL-UHFFFAOYSA-N 0 0 476.448 5.731 50 5 JKBARN CCOC(=O)c1[nH]c2ccc3c(ccc4ccccc43)c2c1CCN1C(=O)c2ccccc2C1=O ZINC000001249305 194079907 /nfs/dbraw/zinc/07/99/07/194079907.db2.gz WYPJWPDKECBPFW-UHFFFAOYSA-N 0 0 462.505 5.490 50 5 JKBARN CCOc1ccc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)cc1[N+](=O)[O-] ZINC000001209529 194071049 /nfs/dbraw/zinc/07/10/49/194071049.db2.gz VQQCDGLYXJLXTA-UHFFFAOYSA-N 0 0 451.866 6.016 50 5 JKBARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc(I)cc2Cl)o1 ZINC000001217241 194073210 /nfs/dbraw/zinc/07/32/10/194073210.db2.gz BCWDHDRERJNHIF-UHFFFAOYSA-N 0 0 482.661 5.674 50 5 JKBARN O=[N+]([O-])c1ccc(-c2ccnc(-c3ccccc3)n2)cc1CS(=O)(=O)c1ccc(Cl)cc1 ZINC000001382366 194113449 /nfs/dbraw/zinc/11/34/49/194113449.db2.gz MVKOXGCXIDTDLK-UHFFFAOYSA-N 0 0 465.918 5.346 50 5 aggregator JKBARN COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001411739 194116680 /nfs/dbraw/zinc/11/66/80/194116680.db2.gz RHRUAACFZYRTRT-UHFFFAOYSA-N 0 0 455.426 5.924 50 5 JKBARN O=C1S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 ZINC000001411647 194116692 /nfs/dbraw/zinc/11/66/92/194116692.db2.gz NGCGMPMVIMYRCW-DNTJNYDQSA-N 0 0 484.873 5.473 50 5 JKBARN COc1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)cc([N+](=O)[O-])c1 ZINC000001507304 194126238 /nfs/dbraw/zinc/12/62/38/194126238.db2.gz PFVBHCSXLCWMHJ-UHFFFAOYSA-N 0 0 465.469 5.232 50 5 JKBARN Cc1cccc(Oc2ccc(N3C(=O)c4ccc(Oc5cccc([N+](=O)[O-])c5)cc4C3=O)cc2)c1 ZINC000001517418 194127219 /nfs/dbraw/zinc/12/72/19/194127219.db2.gz AZERGANIYUASDV-UHFFFAOYSA-N 0 0 466.449 6.288 50 5 JKBARN Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000001517846 194127569 /nfs/dbraw/zinc/12/75/69/194127569.db2.gz BXNXKSGIOYONDJ-UHFFFAOYSA-N 0 0 451.280 5.461 50 5 JKBARN CCCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@@H]1C ZINC000001771128 194136726 /nfs/dbraw/zinc/13/67/26/194136726.db2.gz PYTSDODCSZRKGK-RBISFHTESA-N 0 0 499.611 7.079 50 5 JKBARN O=C(Oc1ccc2c(c1)oc(=O)c1ccccc21)[C@@H](c1ccccc1)C(c1ccccc1)c1ccccc1 ZINC000001776613 194138045 /nfs/dbraw/zinc/13/80/45/194138045.db2.gz DJWLAYJZSMAGQA-YTTGMZPUSA-N 0 0 496.562 7.468 50 5 JKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3cc(C)ccc3n2)cc1 ZINC000001790345 194141007 /nfs/dbraw/zinc/14/10/07/194141007.db2.gz KQNHJAKVTGKCCB-UHFFFAOYSA-N 0 0 490.899 5.820 50 5 JKBARN O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc21)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001858006 194150325 /nfs/dbraw/zinc/15/03/25/194150325.db2.gz SVCUPQGADGKXKJ-UHFFFAOYSA-N 0 0 481.291 6.157 50 5 JKBARN O=[N+]([O-])c1cccc(-c2nc(=S)c3c(n2-c2ccc(Cc4ccncc4)cc2)CCCC3)c1 ZINC000001794191 194141650 /nfs/dbraw/zinc/14/16/50/194141650.db2.gz DHQPIJNYQPELHJ-UHFFFAOYSA-N 0 0 454.555 6.042 50 5 JKBARN COc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1[N+](=O)[O-] ZINC000001795658 194141984 /nfs/dbraw/zinc/14/19/84/194141984.db2.gz GIQZWFIVUZKNIR-UHFFFAOYSA-N 0 0 473.872 6.471 50 5 JKBARN CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000001805017 194143392 /nfs/dbraw/zinc/14/33/92/194143392.db2.gz AVUUYSXBEQWUNX-DEOSSOPVSA-N 0 0 498.535 5.469 50 5 JKBARN Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c(C)c1 ZINC000001859798 194150516 /nfs/dbraw/zinc/15/05/16/194150516.db2.gz MADSILDGUOMWBI-UHFFFAOYSA-N 0 0 476.485 5.149 50 5 JKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 ZINC000001858918 194150548 /nfs/dbraw/zinc/15/05/48/194150548.db2.gz IGDFPJGJMMMSPO-DHZHZOJOSA-N 0 0 476.539 5.104 50 5 JKBARN O=[N+]([O-])c1cc(-c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)[nH]2)ccc1Br ZINC000001814625 194145500 /nfs/dbraw/zinc/14/55/00/194145500.db2.gz SHHOECYISCXLJI-UHFFFAOYSA-N 0 0 489.156 7.388 50 5 JKBARN O=c1c2c3c(sc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1)CCCC3 ZINC000001818453 194145956 /nfs/dbraw/zinc/14/59/56/194145956.db2.gz NZYUCVUUHZICAX-UHFFFAOYSA-N 0 0 484.002 6.180 50 5 JKBARN COc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc([N+](=O)[O-])cc2)CCCC4)cc1 ZINC000001821973 194146416 /nfs/dbraw/zinc/14/64/16/194146416.db2.gz NOSARAPDTTWNTC-UHFFFAOYSA-N 0 0 479.583 5.535 50 5 JKBARN O=C(COC(=O)c1cc(Cl)nc2ccccc21)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000001823625 194146774 /nfs/dbraw/zinc/14/67/74/194146774.db2.gz YCUUVHVKVMHMAP-UHFFFAOYSA-N 0 0 497.290 6.282 50 5 JKBARN COc1ccc([C@H](Nc2cccc([N+](=O)[O-])c2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 ZINC000001823244 194146799 /nfs/dbraw/zinc/14/67/99/194146799.db2.gz JPYBUJLSSWWVLP-AREMUKBSSA-N 0 0 490.452 7.065 50 5 JKBARN Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000001839321 194149419 /nfs/dbraw/zinc/14/94/19/194149419.db2.gz DANRHLXLQNBIHK-UHFFFAOYSA-N 0 0 466.471 5.311 50 5 JKBARN COc1ccc([C@H]2C3=C(N=C4SC=C(c5cccc([N+](=O)[O-])c5)N42)c2ccccc2CC3)cc1 ZINC000001868315 194151265 /nfs/dbraw/zinc/15/12/65/194151265.db2.gz ALXULZKESLQIBQ-SANMLTNESA-N 0 0 467.550 6.419 50 5 JKBARN Cc1ccc(-n2c(-c3ccc(Br)cc3)cn3c4ccc5ccccc5c4nc32)cc1 ZINC000001880511 194151997 /nfs/dbraw/zinc/15/19/97/194151997.db2.gz HCGFFJPTHGKOLU-UHFFFAOYSA-N 0 0 452.355 7.169 50 5 JKBARN COc1ccc(-c2nc3ccccc3c(=O)n2CCCCOc2ccc(C)cc2[N+](=O)[O-])cc1 ZINC000001879982 194152030 /nfs/dbraw/zinc/15/20/30/194152030.db2.gz GETXYAMIIYICGU-UHFFFAOYSA-N 0 0 459.502 5.148 50 5 JKBARN COc1nnc(-c2ccc(N3CCCCC3)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)c2ccccc21 ZINC000001889931 194152568 /nfs/dbraw/zinc/15/25/68/194152568.db2.gz IDWOWELTCAFQIT-UHFFFAOYSA-N 0 0 483.528 5.456 50 5 JKBARN Nc1c(C(=O)OCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001892042 194153050 /nfs/dbraw/zinc/15/30/50/194153050.db2.gz CUTGZJLONFRNSJ-UHFFFAOYSA-N 0 0 473.876 5.075 50 5 JKBARN O=[N+]([O-])c1ccc(SC2=C(N3CCOCC3)/C(=C/c3ccccc3)CCC2)c([N+](=O)[O-])c1 ZINC000002072767 194156751 /nfs/dbraw/zinc/15/67/51/194156751.db2.gz IJNITUVBPNFODX-OBGWFSINSA-N 0 0 453.520 5.406 50 5 JKBARN Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1cccnc1 ZINC000002622429 194162728 /nfs/dbraw/zinc/16/27/28/194162728.db2.gz WDZLTNSNPBVRII-HNNXBMFYSA-N 0 0 494.964 5.319 50 5 JKBARN O=C(Nc1cccc2c(NC(=O)c3cccc([N+](=O)[O-])c3)cccc12)c1cccc([N+](=O)[O-])c1 ZINC000002924900 194170882 /nfs/dbraw/zinc/17/08/82/194170882.db2.gz GVPDBGBNVIOINE-UHFFFAOYSA-N 0 0 456.414 5.161 50 5 JKBARN CC(C)(C)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2C=C2SC(=S)NC2=O)cc1 ZINC000002961897 194182010 /nfs/dbraw/zinc/18/20/10/194182010.db2.gz FDHVOUJGKDQMTK-CPNJWEJPSA-N 0 0 458.561 5.679 50 5 JKBARN CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)c3)nc2c1 ZINC000002938412 194174331 /nfs/dbraw/zinc/17/43/31/194174331.db2.gz KDJLXPRBKGMCKM-UHFFFAOYSA-N 0 0 470.312 7.086 50 5 JKBARN O=C(CCn1c2ccccc2oc1=S)Nc1cc(Sc2ccc(F)cc2)cc([N+](=O)[O-])c1 ZINC000002940071 194174714 /nfs/dbraw/zinc/17/47/14/194174714.db2.gz QVPMRBNWQZYVJC-UHFFFAOYSA-N 0 0 469.519 6.191 50 5 JKBARN O=C(CCn1c2ccccc2oc1=S)Nc1cc(Oc2ccc(F)cc2F)cc([N+](=O)[O-])c1 ZINC000002940070 194174754 /nfs/dbraw/zinc/17/47/54/194174754.db2.gz MZFUXIHHXHRMOI-UHFFFAOYSA-N 0 0 471.441 5.971 50 5 JKBARN O=C1[C@@H](Cc2c[nH]c3ccccc23)N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N12 ZINC000002964267 194183603 /nfs/dbraw/zinc/18/36/03/194183603.db2.gz GOQCTIRLVIQPFU-HSZRJFAPSA-N 0 0 481.537 5.211 50 5 JKBARN Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002965642 194184206 /nfs/dbraw/zinc/18/42/06/194184206.db2.gz DIRCUIHOCGYNQU-UHFFFAOYSA-N 0 0 455.495 6.692 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nc3ccccc3c3nc(-c4cccc([N+](=O)[O-])c4)nn32)cc1 ZINC000002969071 194186874 /nfs/dbraw/zinc/18/68/74/194186874.db2.gz HHBOOVOHYVIHBU-UHFFFAOYSA-N 0 0 458.459 5.053 50 5 JKBARN Cc1ccc(C(=O)Nc2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)cc1[N+](=O)[O-] ZINC000002972729 194189344 /nfs/dbraw/zinc/18/93/44/194189344.db2.gz IBIAZSLCBLRZAE-UHFFFAOYSA-N 0 0 463.318 5.659 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)CCC1CCCC1)CC2 ZINC000003006498 194201362 /nfs/dbraw/zinc/20/13/62/194201362.db2.gz FLYZDXQZTVXFQB-QHCPKHFHSA-N 0 0 468.550 5.087 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(Cl)cc1)CC2 ZINC000003006593 194201380 /nfs/dbraw/zinc/20/13/80/194201380.db2.gz OEDAXOHCOBXAET-JOCHJYFZSA-N 0 0 482.920 5.084 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)CCC1CCCC1)CC2 ZINC000003006497 194201472 /nfs/dbraw/zinc/20/14/72/194201472.db2.gz FLYZDXQZTVXFQB-HSZRJFAPSA-N 0 0 468.550 5.087 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(Cl)cc1)CC2 ZINC000003006594 194201475 /nfs/dbraw/zinc/20/14/75/194201475.db2.gz OEDAXOHCOBXAET-QFIPXVFZSA-N 0 0 482.920 5.084 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000003006666 194201654 /nfs/dbraw/zinc/20/16/54/194201654.db2.gz SHSXKWHFEKXTDQ-XMMPIXPASA-N 0 0 476.529 5.047 50 5 JKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 ZINC000002987911 194195766 /nfs/dbraw/zinc/19/57/66/194195766.db2.gz UKRXBUALORDYIR-BQYQJAHWSA-N 0 0 454.269 6.362 50 5 JKBARN O=C1S/C(=C/c2ccccc2OCc2cccc(F)c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000002993175 194197224 /nfs/dbraw/zinc/19/72/24/194197224.db2.gz GNZGFNIEBIVMMS-LPYMAVHISA-N 0 0 464.474 5.549 50 5 JKBARN O=[N+]([O-])c1cc(Oc2ccc3oc4ccccc4c3c2)cc(Oc2cccc(C(F)(F)F)c2)c1 ZINC000002996069 194197896 /nfs/dbraw/zinc/19/78/96/194197896.db2.gz MNVOKMWIZKXVON-UHFFFAOYSA-N 0 0 465.383 8.098 50 5 JKBARN Cc1ccccc1OCc1nnc(Sc2c3ccccc3oc(=O)c2[N+](=O)[O-])n1-c1ccccc1 ZINC000002997932 194198339 /nfs/dbraw/zinc/19/83/39/194198339.db2.gz VCUXPGNFYBXOEC-UHFFFAOYSA-N 0 0 486.509 5.321 50 5 JKBARN O=[N+]([O-])c1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)ccc1Cl ZINC000003003205 194199679 /nfs/dbraw/zinc/19/96/79/194199679.db2.gz VVZRJWLTWBTKAX-OAQYLSRUSA-N 0 0 477.933 5.896 50 5 JKBARN COc1ccc(CSc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2[N+](=O)[O-])cc1 ZINC000003032466 194213386 /nfs/dbraw/zinc/21/33/86/194213386.db2.gz IJOQTEFLSKQRAY-UHFFFAOYSA-N 0 0 462.449 6.167 50 5 JKBARN O=[N+]([O-])c1cc(Oc2ccc(C(F)(F)F)cc2)cc(Oc2ccc3c(c2)oc2ccccc23)c1 ZINC000003038209 194214570 /nfs/dbraw/zinc/21/45/70/194214570.db2.gz WNEQDOZIZSITSM-UHFFFAOYSA-N 0 0 465.383 8.098 50 5 JKBARN Cc1cccc(N2CCN(C(=O)c3ccc(Sc4cccc(Cl)c4)c([N+](=O)[O-])c3)CC2)c1C ZINC000003020138 194208433 /nfs/dbraw/zinc/20/84/33/194208433.db2.gz CADMTSAPKWLACN-UHFFFAOYSA-N 0 0 482.005 5.979 50 5 JKBARN CC(C)CCNC(=O)CSc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-] ZINC000003020745 194208785 /nfs/dbraw/zinc/20/87/85/194208785.db2.gz HKIXRHDQQBALFT-UHFFFAOYSA-N 0 0 469.485 5.120 50 5 JKBARN CC[C@H](C)[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000003061868 194222537 /nfs/dbraw/zinc/22/25/37/194222537.db2.gz ROHPLNXPHHJSRY-BXKMTCNYSA-N 0 0 461.949 6.047 50 5 JKBARN O=C(N[C@H](Sc1nc2ccccc2s1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000003066177 194223528 /nfs/dbraw/zinc/22/35/28/194223528.db2.gz IVGJHRFORPPNQP-CQSZACIVSA-N 0 0 462.767 5.423 50 5 JKBARN CC(C)c1ccc(NC(=O)CSc2ncccc2C(=O)Oc2cccc([N+](=O)[O-])c2)cc1 ZINC000003048353 194217940 /nfs/dbraw/zinc/21/79/40/194217940.db2.gz VPYFBCIKZIHNPB-UHFFFAOYSA-N 0 0 451.504 5.063 50 5 JKBARN O=[N+]([O-])C(=CNc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)S(=O)(=O)c1ccccc1 ZINC000003128153 194229095 /nfs/dbraw/zinc/22/90/95/194229095.db2.gz MRCMKGZHIVTSEB-LDADJPATSA-N 0 0 499.854 5.508 50 5 JKBARN Brc1cc2c(Br)c3ccccc3c(-c3ccccc3)c2cc1Br ZINC000003132906 194229827 /nfs/dbraw/zinc/22/98/27/194229827.db2.gz PQMNTVOPFRKADZ-UHFFFAOYSA-N 0 0 491.020 7.948 50 5 JKBARN CC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)C[C@@H]1C ZINC000003170577 194233575 /nfs/dbraw/zinc/23/35/75/194233575.db2.gz KPCVRYXPCAIGRR-QMHKHESXSA-N 0 0 463.921 5.781 50 5 JKBARN O=C(c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000003195335 194237518 /nfs/dbraw/zinc/23/75/18/194237518.db2.gz QJOLIOUMLOXHQT-UHFFFAOYSA-N 0 0 464.433 5.419 50 5 JKBARN Cc1c(Sc2ccccc2[N+](=O)[O-])c2ccccn2c1C(=O)c1ccc(Br)cc1 ZINC000003216950 194241031 /nfs/dbraw/zinc/24/10/31/194241031.db2.gz HMLWZEQUZAYDPE-UHFFFAOYSA-N 0 0 467.344 6.301 50 5 JKBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000003226025 194244133 /nfs/dbraw/zinc/24/41/33/194244133.db2.gz RRACMYWKEGUMDA-UHFFFAOYSA-N 0 0 494.356 5.369 50 5 JKBARN O=C(COC(=O)c1c2ccccc2cc2ccccc21)Nc1ccc(Cl)cc1C(F)(F)F ZINC000003235672 194247251 /nfs/dbraw/zinc/24/72/51/194247251.db2.gz YKGWPXQGGWFIEB-UHFFFAOYSA-N 0 0 457.835 6.461 50 5 JKBARN CC(C)(C)[C@@H]1CCc2c(sc3nc4c5ccccc5c(-c5ccc(F)cc5)nn4c(=O)c23)C1 ZINC000003238061 194247568 /nfs/dbraw/zinc/24/75/68/194247568.db2.gz LHDZPPQJFKFABV-MRXNPFEDSA-N 0 0 457.574 6.415 50 5 JKBARN O=C(Nc1ccccc1Nc1cc(-c2ccccc2)nn1C(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F ZINC000003249666 194251445 /nfs/dbraw/zinc/25/14/45/194251445.db2.gz DTZYXEDVANYPPS-UHFFFAOYSA-N 0 0 495.417 5.391 50 5 JKBARN Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003317833 194279475 /nfs/dbraw/zinc/27/94/75/194279475.db2.gz ZFXVFVOQYJEOLT-UHFFFAOYSA-N 0 0 476.872 5.309 50 5 JKBARN Cn1c(S[C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)nnc1-c1ccccc1F ZINC000003317825 194279498 /nfs/dbraw/zinc/27/94/98/194279498.db2.gz OISZAZFQOQMLOK-FQEVSTJZSA-N 0 0 497.939 5.655 50 5 JKBARN Cc1ccc(NC(=O)[C@H](OC(=O)c2c3ccccc3cc3ccccc32)c2ccccc2)cc1Cl ZINC000003321196 194281223 /nfs/dbraw/zinc/28/12/23/194281223.db2.gz VYVAVEWODNOKAT-MUUNZHRXSA-N 0 0 479.963 7.492 50 5 JKBARN COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1-c1ccccc1 ZINC000003452403 194329202 /nfs/dbraw/zinc/32/92/02/194329202.db2.gz KCNWREOMAVSYBH-HNNXBMFYSA-N 0 0 493.520 5.110 50 5 JKBARN O=C(Nc1ccc(Br)cc1F)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003584591 194338940 /nfs/dbraw/zinc/33/89/40/194338940.db2.gz CLMMUONSXCLYNZ-UHFFFAOYSA-N 0 0 477.673 5.633 50 5 JKBARN CC1(C)c2ccccc2N(CC(=O)NCc2ccc(Cl)cc2)[C@]12C=Cc1cc([N+](=O)[O-])ccc1O2 ZINC000003617631 194341461 /nfs/dbraw/zinc/34/14/61/194341461.db2.gz LURZLQHUVYRVKU-MHZLTWQESA-N 0 0 489.959 5.464 50 5 JKBARN Cc1cccc(CN2c3ccccc3Oc3cc(Oc4ccccc4)cc([N+](=O)[O-])c3C2=O)c1 ZINC000003622306 194342534 /nfs/dbraw/zinc/34/25/34/194342534.db2.gz OVDHUMDTITXEFB-UHFFFAOYSA-N 0 0 452.466 6.648 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)o1 ZINC000003653339 194350832 /nfs/dbraw/zinc/35/08/32/194350832.db2.gz VMSLICKEUAFGDB-IBGZPJMESA-N 0 0 467.894 5.489 50 5 JKBARN CCCCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2ccccc2[N+](=O)[O-])C1=O ZINC000003769194 194360548 /nfs/dbraw/zinc/36/05/48/194360548.db2.gz UMVRRNCRQYFNJV-HZHRSRAPSA-N 0 0 462.527 6.163 50 5 JKBARN COc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccccc1F ZINC000003769704 194360814 /nfs/dbraw/zinc/36/08/14/194360814.db2.gz DRVPPZILHFIJJR-YDZHTSKRSA-N 0 0 494.500 5.558 50 5 JKBARN O=c1[nH]c(=O)c2ccc3c4ccc5c(=O)n6c7ccccc7nc6c6ccc(c7ccc1c2c73)c4c65 ZINC000004016076 194369790 /nfs/dbraw/zinc/36/97/90/194369790.db2.gz INSSLQUYDBBRFG-UHFFFAOYSA-N 0 0 463.452 5.129 50 5 JKBARN Cc1ccccc1OCC(=O)Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1 ZINC000004016870 194370083 /nfs/dbraw/zinc/37/00/83/194370083.db2.gz DSXFIQDMPLVBHF-UHFFFAOYSA-N 0 0 457.280 5.476 50 5 JKBARN O=[N+]([O-])c1cnc(N(Cc2cccc(Br)c2)Cc2cccc(Br)c2)nc1 ZINC000004106801 194378404 /nfs/dbraw/zinc/37/84/04/194378404.db2.gz BKAXASFBBDMMRQ-UHFFFAOYSA-N 0 0 478.144 5.117 50 5 JKBARN COc1ccccc1NC(=O)c1c(C)c(-c2ccccc2)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004195850 194383905 /nfs/dbraw/zinc/38/39/05/194383905.db2.gz IRENDQMOYFEQPT-UHFFFAOYSA-N 0 0 487.537 6.145 50 5 JKBARN O=C(Nc1cc2ccccc2cc1NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000004427551 194389800 /nfs/dbraw/zinc/38/98/00/194389800.db2.gz PJQBWNIHJHAUTE-UHFFFAOYSA-N 0 0 456.414 5.161 50 5 JKBARN CC(C)COc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000006134891 194413616 /nfs/dbraw/zinc/41/36/16/194413616.db2.gz FTCBFFKAQCEDLN-LFVJCYFKSA-N 0 0 459.502 5.039 50 5 JKBARN Cc1c(NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)cccc1-c1nc2ccccc2o1 ZINC000008590697 194460084 /nfs/dbraw/zinc/46/00/84/194460084.db2.gz AZYNXEGNEYGVFT-UHFFFAOYSA-N 0 0 463.902 6.832 50 5 JKBARN CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000009007580 194502637 /nfs/dbraw/zinc/50/26/37/194502637.db2.gz RGMNHAFWFHDJKK-ISKFKSNPSA-N 0 0 494.345 5.998 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c1 ZINC000009057012 194515384 /nfs/dbraw/zinc/51/53/84/194515384.db2.gz RZROUMZDOBVLDG-UNMCSNQZSA-N 0 0 468.282 5.739 50 5 JKBARN COc1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccc(Br)cc3c2=O)cc1 ZINC000009164635 194576937 /nfs/dbraw/zinc/57/69/37/194576937.db2.gz NAQCZZYZYKITIM-YIXHJXPBSA-N 0 0 478.302 5.235 50 5 JKBARN COc1ccc(C2=NN(C(=O)CSc3nc4ccc([N+](=O)[O-])cc4s3)[C@@H](c3ccco3)C2)cc1 ZINC000009127636 194554438 /nfs/dbraw/zinc/55/44/38/194554438.db2.gz VZAAOVVZAXKYOB-LJQANCHMSA-N 0 0 494.554 5.276 50 5 JKBARN O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000009232576 194618179 /nfs/dbraw/zinc/61/81/79/194618179.db2.gz USBPPFFBLYXOEG-VXLYETTFSA-N 0 0 485.861 5.653 50 5 JKBARN COc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccccc1 ZINC000009232812 194618324 /nfs/dbraw/zinc/61/83/24/194618324.db2.gz LWDKTDNZYPYJFO-OEAKJJBVSA-N 0 0 476.510 5.419 50 5 JKBARN COc1ccc(-n2cc(OC(=O)C(C)C)c3c4nc5ccccc5n4c(C(C)C)nc32)cc1OC ZINC000009242669 194627269 /nfs/dbraw/zinc/62/72/69/194627269.db2.gz UUSTWQLKWWLDBZ-UHFFFAOYSA-N 0 0 472.545 5.528 50 5 JKBARN C[C@H](OC(=O)c1cc2c(s1)CCCCC2)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009284137 194659275 /nfs/dbraw/zinc/65/92/75/194659275.db2.gz ZCGPYALUKSIHQS-NSHDSACASA-N 0 0 456.442 5.128 50 5 JKBARN CCCCCC(=O)Oc1cn(-c2ccc(C)c(C)c2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009243121 194627913 /nfs/dbraw/zinc/62/79/13/194627913.db2.gz JQVOLFLSDRXZCZ-UHFFFAOYSA-N 0 0 496.655 7.662 50 5 JKBARN CCCCC(=O)Oc1cn(-c2ccc(F)c(Cl)c2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009243197 194628152 /nfs/dbraw/zinc/62/81/52/194628152.db2.gz VDNKKWVQRXSKKR-UHFFFAOYSA-N 0 0 492.982 7.057 50 5 JKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 ZINC000009302099 194673851 /nfs/dbraw/zinc/67/38/51/194673851.db2.gz AANPZYPSFOYWBD-DEOSSOPVSA-N 0 0 457.515 5.105 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@H](c2ccccc2Cl)C[C@H]1c1ccccc1 ZINC000009289047 194664970 /nfs/dbraw/zinc/66/49/70/194664970.db2.gz FZYWEMXLWQDXTE-VXKWHMMOSA-N 0 0 459.893 5.221 50 5 JKBARN CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCc1ccccc1[N+](=O)[O-] ZINC000009328784 194693893 /nfs/dbraw/zinc/69/38/93/194693893.db2.gz LXNAYFBQZMUKBY-UHFFFAOYSA-N 0 0 459.959 5.032 50 5 JKBARN COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1OC ZINC000009359242 194712777 /nfs/dbraw/zinc/71/27/77/194712777.db2.gz GIZACVMZELPADB-HYBUGGRVSA-N 0 0 465.893 5.508 50 5 JKBARN O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009635894 194839329 /nfs/dbraw/zinc/83/93/29/194839329.db2.gz CUDREPAKMYUMRN-UHFFFAOYSA-N 0 0 455.436 5.243 50 5 JKBARN COc1cc(C)c(NC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])c(OC)c2)cc1OC ZINC000009666727 194866748 /nfs/dbraw/zinc/86/67/48/194866748.db2.gz NFKKAPZTEACXQP-UHFFFAOYSA-N 0 0 472.881 5.627 50 5 JKBARN Cc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)c([N+](=O)[O-])cc1C ZINC000009670330 194871834 /nfs/dbraw/zinc/87/18/34/194871834.db2.gz HOUSLCQYOUGLHS-UHFFFAOYSA-N 0 0 497.964 5.496 50 5 JKBARN Cc1ccc2c(c1)c(=O)c1ccccc1n2CCCC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000009861375 195001761 /nfs/dbraw/zinc/00/17/61/195001761.db2.gz FXFZCVCLDMIHNF-UHFFFAOYSA-N 0 0 462.549 6.674 50 5 JKBARN O=C1c2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)[C@H](c2cccs2)N1Cc1ccccc1 ZINC000009907578 195018318 /nfs/dbraw/zinc/01/83/18/195018318.db2.gz OENPERMUJDYSOE-VWLOTQADSA-N 0 0 455.539 6.018 50 5 JKBARN C[C@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009908425 195019507 /nfs/dbraw/zinc/01/95/07/195019507.db2.gz OXJUFIVIZUFVNE-AWEZNQCLSA-N 0 0 464.934 5.978 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])n1nc(NCc2ccccc2Cl)nc1NCc1ccccc1Cl ZINC000009948612 195031297 /nfs/dbraw/zinc/03/12/97/195031297.db2.gz CZUFJFFWYMKKMV-UHFFFAOYSA-N 0 0 497.342 5.406 50 5 JKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)n1nc(NCc2ccc(F)cc2)nc1NCc1ccc(F)cc1 ZINC000009948526 195031347 /nfs/dbraw/zinc/03/13/47/195031347.db2.gz VSGKHTLBQWZVGI-UHFFFAOYSA-N 0 0 498.877 5.031 50 5 JKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009934620 195027358 /nfs/dbraw/zinc/02/73/58/195027358.db2.gz JJRAYSZPMWPESD-IBGZPJMESA-N 0 0 470.529 5.477 50 5 JKBARN Cc1ccc(NC(=O)[C@H](OC(=O)/C=C/c2cccc(C(F)(F)F)c2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012616873 195055170 /nfs/dbraw/zinc/05/51/70/195055170.db2.gz VLNMSDAZRAEXQZ-ABSORMQESA-N 0 0 484.430 5.858 50 5 JKBARN CCc1ccc2oc(-c3cc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)ccc3O)nc2c1 ZINC000012651628 195076136 /nfs/dbraw/zinc/07/61/36/195076136.db2.gz PAQNEQBSBNJLAD-UHFFFAOYSA-N 0 0 472.501 5.524 50 5 JKBARN CCN(C(=O)COC(=O)c1ccc(N2C[C@@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1)c1cccc2ccccc21 ZINC000012632750 195064807 /nfs/dbraw/zinc/06/48/07/195064807.db2.gz WCRHSLAOFFGUGR-PMACEKPBSA-N 0 0 489.572 5.440 50 5 JKBARN Cc1ccc(NC(=O)[C@@H](Sc2nnc(N3CCCCC3)n2C2CC2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012698177 195090836 /nfs/dbraw/zinc/09/08/36/195090836.db2.gz BHMDQFQZCIRMSC-QFIPXVFZSA-N 0 0 492.605 5.292 50 5 JKBARN Cc1ccc(NC(=O)COC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 ZINC000012657711 195078659 /nfs/dbraw/zinc/07/86/59/195078659.db2.gz BDNMLJKYCIXWOS-UHFFFAOYSA-N 0 0 473.407 5.461 50 5 JKBARN COc1cc(/C=C/C(=O)N2CCC[C@H]2c2nc3ccccc3s2)c([N+](=O)[O-])cc1OC(F)F ZINC000012756533 195108661 /nfs/dbraw/zinc/10/86/61/195108661.db2.gz LXPZRZLIKMMUEY-HVHJFMEUSA-N 0 0 475.473 5.191 50 5 JKBARN COc1cc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)ccc1NC(=O)c1cccs1 ZINC000012855124 195157013 /nfs/dbraw/zinc/15/70/13/195157013.db2.gz FFNBMQUKEJAPIK-UHFFFAOYSA-N 0 0 480.546 5.160 50 5 JKBARN CCN(CCCNc1ccc(C(=O)Nc2ccc(C)c(F)c2)cc1[N+](=O)[O-])c1cccc(C)c1 ZINC000020677557 195202622 /nfs/dbraw/zinc/20/26/22/195202622.db2.gz ROCPSNUQQKGLSI-UHFFFAOYSA-N 0 0 464.541 5.932 50 5 JKBARN CCN(CCCNc1ccc(C(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-])c1cccc(C)c1 ZINC000020677534 195202757 /nfs/dbraw/zinc/20/27/57/195202757.db2.gz UKDBAGGGUCNUBH-UHFFFAOYSA-N 0 0 460.578 6.101 50 5 JKBARN CCc1ccccc1NC(=O)c1ccc(NCCCN(CC)c2cccc(C)c2)c([N+](=O)[O-])c1 ZINC000020677492 195202811 /nfs/dbraw/zinc/20/28/11/195202811.db2.gz KEUMDVWMNDVCGJ-UHFFFAOYSA-N 0 0 460.578 6.046 50 5 JKBARN O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1 ZINC000020662481 195196032 /nfs/dbraw/zinc/19/60/32/195196032.db2.gz UXCJGEMSROELNU-UHFFFAOYSA-N 0 0 467.308 7.028 50 5 JKBARN CSc1ccc(/C=C2\C(=O)N(c3ccc(C)c(C)c3)[C@H](c3cccc([N+](=O)[O-])c3)S2(=O)=O)cc1 ZINC000020662773 195196318 /nfs/dbraw/zinc/19/63/18/195196318.db2.gz WWYVXRRWFQLHHI-ZDGAQAAHSA-N 0 0 494.594 5.435 50 5 JKBARN CSc1ccc(/C=C2\C(=O)N(c3ccc(C)c(C)c3)[C@@H](c3cccc([N+](=O)[O-])c3)S2(=O)=O)cc1 ZINC000020662771 195196510 /nfs/dbraw/zinc/19/65/10/195196510.db2.gz WWYVXRRWFQLHHI-AQIZGWBQSA-N 0 0 494.594 5.435 50 5 JKBARN C[C@@H]1CCC[C@@H](NC(=O)c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)[C@@H]1C ZINC000020664437 195197355 /nfs/dbraw/zinc/19/73/55/195197355.db2.gz WQLITHVRGHSKCO-HBUWYVDXSA-N 0 0 463.397 6.063 50 5 JKBARN O=C(Nc1cc(F)cc(F)c1)c1ccc(N2CCN(c3ccccc3Cl)CC2)c([N+](=O)[O-])c1 ZINC000020664603 195197793 /nfs/dbraw/zinc/19/77/93/195197793.db2.gz XBEWLLFSWXMLBX-UHFFFAOYSA-N 0 0 472.879 5.105 50 5 JKBARN O=C(NCc1ccccc1Cl)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000020664557 195197817 /nfs/dbraw/zinc/19/78/17/195197817.db2.gz SFEVVIZTFPAVAA-UHFFFAOYSA-N 0 0 463.965 5.637 50 5 JKBARN O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 ZINC000020664680 195197839 /nfs/dbraw/zinc/19/78/39/195197839.db2.gz CLZBXPQFJUOAAD-UHFFFAOYSA-N 0 0 484.261 6.785 50 5 JKBARN Cc1ccc(NC(=O)c2ccc(N3CCN(c4cc(C)ccc4C)CC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000020664662 195197858 /nfs/dbraw/zinc/19/78/58/195197858.db2.gz CFFLEPBXSHJOON-UHFFFAOYSA-N 0 0 458.562 5.407 50 5 JKBARN O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000020807812 195228675 /nfs/dbraw/zinc/22/86/75/195228675.db2.gz HGLYFXPVZOINFB-UHFFFAOYSA-N 0 0 475.913 7.037 50 5 JKBARN Cc1ccc(N2C(=O)c3cc([N+](=O)[O-])c(N4CCC(Cc5ccccc5)CC4)cc3C2=O)cc1 ZINC000020760105 195217497 /nfs/dbraw/zinc/21/74/97/195217497.db2.gz UQVARVWLOSVZAS-UHFFFAOYSA-N 0 0 455.514 5.163 50 5 JKBARN Cc1ccc(C(=O)c2c(N)c(-c3nc(-c4cccc([N+](=O)[O-])c4)cs3)c3ccccn32)cc1C ZINC000020867704 195234835 /nfs/dbraw/zinc/23/48/35/195234835.db2.gz PBNCYTKNYAPKFI-UHFFFAOYSA-N 0 0 468.538 6.068 50 5 JKBARN CC(=O)N1N=C(c2ccccc2OCc2cccc(Br)c2)O[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000021091209 195274459 /nfs/dbraw/zinc/27/44/59/195274459.db2.gz WRPDJHRYOILQAB-HSZRJFAPSA-N 0 0 496.317 5.175 50 5 JKBARN CCOc1ccc(Br)cc1[C@H]1OC(c2c3ccccc3cc3ccccc32)=NN1C(C)=O ZINC000021093200 195275052 /nfs/dbraw/zinc/27/50/52/195275052.db2.gz LBHZDDORTZKWNE-AREMUKBSSA-N 0 0 489.369 6.393 50 5 JKBARN CCOc1ccc(Br)cc1[C@@H]1OC(c2c3ccccc3cc3ccccc32)=NN1C(C)=O ZINC000021093196 195275076 /nfs/dbraw/zinc/27/50/76/195275076.db2.gz LBHZDDORTZKWNE-SANMLTNESA-N 0 0 489.369 6.393 50 5 JKBARN Cn1ccnc1Sc1ccc(Cl)cc1NC(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000062587363 195424325 /nfs/dbraw/zinc/42/43/25/195424325.db2.gz SJMAAOVFSXKSCW-UHFFFAOYSA-N 0 0 474.973 5.332 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1[N+](=O)[O-])NCc1ccco1 ZINC000096275480 130011725 /nfs/dbraw/zinc/01/17/25/130011725.db2.gz BWMNEQXRUFWSSM-RUZDIDTESA-N 0 0 479.536 6.029 50 5 JKBARN COCCNC(=O)C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccc(Cl)cc2)c1 ZINC000096276601 130014834 /nfs/dbraw/zinc/01/48/34/130014834.db2.gz YCKJPZIHIRYXFW-QFIPXVFZSA-N 0 0 493.947 5.806 50 5 JKBARN O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccccc2)c1)N1CCCC1 ZINC000096276804 130015401 /nfs/dbraw/zinc/01/54/01/130015401.db2.gz CRSLXFLENLSMHP-HSZRJFAPSA-N 0 0 455.514 6.013 50 5 JKBARN O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccccc2)c1)NCc1ccncc1 ZINC000096276850 130015889 /nfs/dbraw/zinc/01/58/89/130015889.db2.gz SDBHZVASHSRSFY-VWLOTQADSA-N 0 0 492.535 6.102 50 5 JKBARN O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccccc2)c1)NCc1ccncc1 ZINC000096276849 130015939 /nfs/dbraw/zinc/01/59/39/130015939.db2.gz SDBHZVASHSRSFY-RUZDIDTESA-N 0 0 492.535 6.102 50 5 JKBARN C[C@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccccc1Cl ZINC000096277057 130016388 /nfs/dbraw/zinc/01/63/88/130016388.db2.gz KIGATCDOYCDCGK-QGZVFWFLSA-N 0 0 476.920 5.744 50 5 JKBARN C[C@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)/C=C/c1ccccc1 ZINC000096277068 130016430 /nfs/dbraw/zinc/01/64/30/130016430.db2.gz FECKLSAMKCUCQC-UHPIZROJSA-N 0 0 468.513 5.491 50 5 JKBARN C[C@H](c1ccccc1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)CCc1ccccc1 ZINC000096277837 130019023 /nfs/dbraw/zinc/01/90/23/130019023.db2.gz HZLRXECFYZRKLM-HXUWFJFHSA-N 0 0 470.529 5.410 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCc1nc(-c2ccc(Br)cc2)no1)C1CCCCC1 ZINC000096278018 130019281 /nfs/dbraw/zinc/01/92/81/130019281.db2.gz ULESJFDAHQHLLY-UHFFFAOYSA-N 0 0 499.365 5.425 50 5 JKBARN O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Cl)c1)NC[C@@H]1COc2ccccc2O1 ZINC000096290023 130038354 /nfs/dbraw/zinc/03/83/54/130038354.db2.gz FLMHYJNLZXHKCP-WOJBJXKFSA-N 0 0 491.931 5.208 50 5 JKBARN C[C@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)Cc1ccc(F)cc1 ZINC000096290213 130039032 /nfs/dbraw/zinc/03/90/32/130039032.db2.gz JFWMEVJVZGPTEQ-GOSISDBHSA-N 0 0 474.492 5.159 50 5 JKBARN C[C@@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)Cc1ccc(F)cc1 ZINC000096290212 130039046 /nfs/dbraw/zinc/03/90/46/130039046.db2.gz JFWMEVJVZGPTEQ-SFHVURJKSA-N 0 0 474.492 5.159 50 5 JKBARN O=C(C[C@H](c1c[nH]c2cc(-c3ccccn3)ccc21)c1cccc([N+](=O)[O-])c1)NCCc1ccccn1 ZINC000096290583 130040477 /nfs/dbraw/zinc/04/04/77/130040477.db2.gz VNTHQDIBGRXUAJ-VWLOTQADSA-N 0 0 491.551 5.414 50 5 JKBARN Cc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2CN2CCN(C(=O)C(C)C)CC2)cc1 ZINC000096291281 130042990 /nfs/dbraw/zinc/04/29/90/130042990.db2.gz GYNLKMSJAFBGFH-UHFFFAOYSA-N 0 0 497.599 5.185 50 5 JKBARN O=C(c1ccccc1Cl)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)CCc1ccccc1 ZINC000096292178 130044460 /nfs/dbraw/zinc/04/44/60/130044460.db2.gz JKHWKSNAYJTGTK-UHFFFAOYSA-N 0 0 476.920 5.226 50 5 JKBARN COc1ccc(-c2noc(CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](C)c3ccccc3)n2)cc1 ZINC000096293146 130046644 /nfs/dbraw/zinc/04/66/44/130046644.db2.gz INFQSLHJFGUZBL-GOSISDBHSA-N 0 0 472.501 5.100 50 5 JKBARN Cc1ccc(S(=O)(=O)N(CC(=O)c2ccccc2)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000096319142 130064207 /nfs/dbraw/zinc/06/42/07/130064207.db2.gz OFLHEZUQIPBSGR-UHFFFAOYSA-N 0 0 478.448 5.000 50 5 JKBARN O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(NCC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000102784866 130301396 /nfs/dbraw/zinc/30/13/96/130301396.db2.gz QOPXFZVSWFWZNG-GOTSBHOMSA-N 0 0 467.525 5.294 50 5 JKBARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1 ZINC000102788389 130304171 /nfs/dbraw/zinc/30/41/71/130304171.db2.gz FIXAMUNRUJXBJH-QLXKLKPCSA-N 0 0 457.486 6.148 50 5 JKBARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1 ZINC000102788390 130304180 /nfs/dbraw/zinc/30/41/80/130304180.db2.gz FIXAMUNRUJXBJH-QUGAMOGWSA-N 0 0 457.486 6.148 50 5 JKBARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000102788367 130304218 /nfs/dbraw/zinc/30/42/18/130304218.db2.gz ZNDHOGAOENUSEB-MHZLTWQESA-N 0 0 485.540 7.057 50 5 JKBARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccco1 ZINC000102788396 130304273 /nfs/dbraw/zinc/30/42/73/130304273.db2.gz FIXAMUNRUJXBJH-WGDIFIGCSA-N 0 0 457.486 6.148 50 5 JKBARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000102788995 130304718 /nfs/dbraw/zinc/30/47/18/130304718.db2.gz YRKGYKRICRKDDK-MUUNZHRXSA-N 0 0 499.567 7.366 50 5 JKBARN O=C(c1ccc(Cl)cc1)[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103126922 130604840 /nfs/dbraw/zinc/60/48/40/130604840.db2.gz CHUXSZHUUIMECI-VQTJNVASSA-N 0 0 484.295 5.198 50 5 JKBARN CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2-c2ccccc2)cc1 ZINC000025583600 517392361 /nfs/dbraw/zinc/39/23/61/517392361.db2.gz INSVGRFEJKVCIP-UHFFFAOYSA-N 0 0 472.570 6.115 50 5 JKBARN C[C@H]1CN(c2ccc(Oc3nc4c(cc(Cl)cc4Cl)s3)c([N+](=O)[O-])c2)C[C@H](C)O1 ZINC000002157275 518184773 /nfs/dbraw/zinc/18/47/73/518184773.db2.gz XALLJHVUHMNBDD-QWRGUYRKSA-N 0 0 454.335 5.917 50 5 JKBARN Cc1ccccc1CSc1nnc([C@H](C)NC(=O)C2CCCC2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000000748277 518190873 /nfs/dbraw/zinc/19/08/73/518190873.db2.gz BYKVUAQPSDJVEH-KRWDZBQOSA-N 0 0 465.579 5.144 50 5 JKBARN CC(C)(C)c1cc(/C=C2/N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(C(C)(C)C)c1O ZINC000002069078 518990533 /nfs/dbraw/zinc/99/05/33/518990533.db2.gz YMGRBFVNLZUXBY-WOJGMQOQSA-N 0 0 456.926 5.893 50 5 JKBARN CC(C)(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3o2)cc1 ZINC000027520289 519008860 /nfs/dbraw/zinc/00/88/60/519008860.db2.gz FEPHWYHOXQZNME-UHFFFAOYSA-N 0 0 481.508 7.213 50 5 JKBARN CC(C)(C)c1ccc(S(=O)(=O)C(=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[N+](=O)[O-])cc1 ZINC000006088184 519044327 /nfs/dbraw/zinc/04/43/27/519044327.db2.gz QWSIHJOWAUEGAC-GZTJUZNOSA-N 0 0 496.429 5.983 50 5 JKBARN CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000002211216 519465648 /nfs/dbraw/zinc/46/56/48/519465648.db2.gz BRZCPSWHHBBJMM-IBGZPJMESA-N 0 0 496.932 5.154 50 5 JKBARN CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000004113417 519825983 /nfs/dbraw/zinc/82/59/83/519825983.db2.gz XVNLDAHYGUOZCH-VQPPSCEASA-N 0 0 450.491 5.013 50 5 JKBARN CC(C)c1ccc2oc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)nc2c1 ZINC000016575989 519840742 /nfs/dbraw/zinc/84/07/42/519840742.db2.gz UEJDBNCFOOIBPS-UHFFFAOYSA-N 0 0 486.528 5.615 50 5 JKBARN CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2s1 ZINC000002881754 519880861 /nfs/dbraw/zinc/88/08/61/519880861.db2.gz RLDLJUMCMDLBFE-UHFFFAOYSA-N 0 0 450.476 5.455 50 5 JKBARN CCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(CC)n([C@@H](C)CC)c3=O)cc1 ZINC000006150842 520222201 /nfs/dbraw/zinc/22/22/01/520222201.db2.gz NYLVUZROZBJHIW-KRWDZBQOSA-N 0 0 483.572 5.384 50 5 JKBARN CCOP(=O)(OCC)[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)cc(Cl)c1OC ZINC000020059698 520241606 /nfs/dbraw/zinc/24/16/06/520241606.db2.gz SBXKDGNJANUNAF-GOSISDBHSA-N 0 0 463.254 6.287 50 5 JKBARN CCOP(=O)(OCC)c1nc(-c2cccc([N+](=O)[O-])c2)oc1NCc1ccccc1Cl ZINC000008915127 520242726 /nfs/dbraw/zinc/24/27/26/520242726.db2.gz SGAJEMCAPSCVHD-UHFFFAOYSA-N 0 0 465.830 5.407 50 5 JKBARN CCCOc1ccc(CNc2ncnc(NCc3ccc(OCCC)cc3)c2[N+](=O)[O-])cc1 ZINC000008836168 520376505 /nfs/dbraw/zinc/37/65/05/520376505.db2.gz SHQCSMGFPVJSQC-UHFFFAOYSA-N 0 0 451.527 5.187 50 5 JKBARN CCCSc1nc2sc3c(c2c(SCc2ccc([N+](=O)[O-])cc2)n1)C[C@](C)(CC)OC3 ZINC000001863399 520567807 /nfs/dbraw/zinc/56/78/07/520567807.db2.gz MYGKZDGJNFPSMD-QFIPXVFZSA-N 0 0 475.661 6.635 50 5 JKBARN CC1(C)C[C@](C)(c2ccc(Br)cc2)c2cc([N+](=O)[O-])ccc2N1C(=O)c1ccccc1 ZINC000006232557 520572254 /nfs/dbraw/zinc/57/22/54/520572254.db2.gz IAGDGQCRPXGYRA-RUZDIDTESA-N 0 0 479.374 6.492 50 5 JKBARN CCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)Nc1ccccc1-2 ZINC000002913274 520573097 /nfs/dbraw/zinc/57/30/97/520573097.db2.gz PPQXEUCZSHVYCZ-NRFANRHFSA-N 0 0 461.503 5.712 50 5 JKBARN CC1=C(C(=O)OCC(C)C)C(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(C(=O)OCC(C)C)=C(C)N1 ZINC000026964962 520820604 /nfs/dbraw/zinc/82/06/04/520820604.db2.gz GLZDXTUIKDOFNJ-UHFFFAOYSA-N 0 0 496.560 5.488 50 5 JKBARN CCOc1ccc(-n2c(C)nc3c(c4nc5ccccc5nc4n3Cc3ccccc3)c2=O)cc1 ZINC000002374807 520833505 /nfs/dbraw/zinc/83/35/05/520833505.db2.gz SOQHXZBPTDXQCM-UHFFFAOYSA-N 0 0 461.525 5.039 50 5 JKBARN CCOc1ccc(-n2c(SCCn3c(C)ncc3[N+](=O)[O-])nnc2-c2ccccc2Cl)cc1 ZINC000012520168 520835073 /nfs/dbraw/zinc/83/50/73/520835073.db2.gz XHRHPDZJYUVKTM-UHFFFAOYSA-N 0 0 484.969 5.192 50 5 JKBARN CCCCOc1ccc(/C=C/C(=O)Oc2ccc(OCCCC)c([N+](=O)[O-])c2[N+](=O)[O-])cc1 ZINC000009425601 520851969 /nfs/dbraw/zinc/85/19/69/520851969.db2.gz BYOBVLZDCJVLCI-NTEUORMPSA-N 0 0 458.467 5.480 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1[N+](=O)[O-] ZINC000002994841 520901802 /nfs/dbraw/zinc/90/18/02/520901802.db2.gz FMRGZNHIDSOPRF-UHFFFAOYSA-N 0 0 498.948 5.026 50 5 JKBARN CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)cc1[N+](=O)[O-] ZINC000027499890 520918932 /nfs/dbraw/zinc/91/89/32/520918932.db2.gz IKHBFDQSASJNQG-UHFFFAOYSA-N 0 0 472.284 6.361 50 5 JKBARN CCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccccc1-2 ZINC000002918717 520981392 /nfs/dbraw/zinc/98/13/92/520981392.db2.gz LNRXDHXQKGCAIO-QFIPXVFZSA-N 0 0 475.530 6.102 50 5 JKBARN CCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccccc1-2 ZINC000002918715 520981519 /nfs/dbraw/zinc/98/15/19/520981519.db2.gz LNRXDHXQKGCAIO-JOCHJYFZSA-N 0 0 475.530 6.102 50 5 JKBARN CC1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 ZINC000008666667 521045407 /nfs/dbraw/zinc/04/54/07/521045407.db2.gz HSVNPLOPHFQXFU-UHFFFAOYSA-N 0 0 464.547 5.218 50 5 JKBARN CCC(=O)Oc1cn(-c2ccc(OC(=O)CC)cc2)c2nc(CC)n3c4ccccc4nc3c12 ZINC000008871237 521234466 /nfs/dbraw/zinc/23/44/66/521234466.db2.gz RMDQHRJAHQLRNA-UHFFFAOYSA-N 0 0 456.502 5.020 50 5 JKBARN CCCCc1ccc(C(=O)N/C(=C\c2ccc(C)cc2)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1 ZINC000027521194 521269397 /nfs/dbraw/zinc/26/93/97/521269397.db2.gz YGGKGJVYUXLVRJ-UQQQWYQISA-N 0 0 487.556 5.664 50 5 JKBARN CCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000002323481 521361163 /nfs/dbraw/zinc/36/11/63/521361163.db2.gz HNNPHEHNCQRNFU-UHFFFAOYSA-N 0 0 466.372 5.953 50 5 JKBARN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc(C)cc4[N+](=O)[O-])o2)N3)C1 ZINC000008920404 521363702 /nfs/dbraw/zinc/36/37/02/521363702.db2.gz OCDFSYPDVNOFSP-CMJOXMDJSA-N 0 0 479.602 7.195 50 5 JKBARN CCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(CC)n(CCC(C)C)c3=O)cc1 ZINC000006150825 521462113 /nfs/dbraw/zinc/46/21/13/521462113.db2.gz POUPJFKRDJWHCZ-UHFFFAOYSA-N 0 0 483.572 5.069 50 5 JKBARN CCOC(=O)c1cn(-c2ccc(C3CCCCC3)cc2)c2cc(Cl)c([N+](=O)[O-])cc2c1=O ZINC000002275734 521565019 /nfs/dbraw/zinc/56/50/19/521565019.db2.gz IZWIIWTXHZUHNH-UHFFFAOYSA-N 0 0 454.910 5.777 50 5 JKBARN CCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)c2ccccc2n3CC)c1=O ZINC000002425011 521663679 /nfs/dbraw/zinc/66/36/79/521663679.db2.gz SCWRRXUVNJLNBE-UHFFFAOYSA-N 0 0 472.552 5.821 50 5 JKBARN CC[C@H](C)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCC(C)C)c3=O)cc1 ZINC000002428942 522037353 /nfs/dbraw/zinc/03/73/53/522037353.db2.gz HSGGXMMUCFOOLN-SFHVURJKSA-N 0 0 453.590 6.152 50 5 JKBARN COC(=O)c1ccccc1C(=O)c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 ZINC000012417859 522256334 /nfs/dbraw/zinc/25/63/34/522256334.db2.gz WAINREAOVFOBIP-UHFFFAOYSA-N 0 0 450.497 5.373 50 5 JKBARN CC[C@@H](C)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\N=C(c3ccccc3)OC2=O)cc1 ZINC000002180142 522428683 /nfs/dbraw/zinc/42/86/83/522428683.db2.gz JBUVWEPPEYAVSP-ZZMKYJANSA-N 0 0 486.524 5.911 50 5 JKBARN CNc1ccc(C(=O)c2ccccc2C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-] ZINC000024828336 522601549 /nfs/dbraw/zinc/60/15/49/522601549.db2.gz ZZMUBDQGDREJJZ-UHFFFAOYSA-N 0 0 491.500 5.487 50 5 JKBARN CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)nn12 ZINC000016162667 522806941 /nfs/dbraw/zinc/80/69/41/522806941.db2.gz DTLMGMPRXVUMNI-UHFFFAOYSA-N 0 0 474.502 5.144 50 5 JKBARN CC[C@@H](NS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000012418792 522902444 /nfs/dbraw/zinc/90/24/44/522902444.db2.gz AFPROJFPTGNDMT-PSEWHUDHSA-N 0 0 470.591 5.660 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cccc(Cn2nc(C)c(Br)c2C)c1 ZINC000016345834 522981175 /nfs/dbraw/zinc/98/11/75/522981175.db2.gz PQBMKRGSLGNKLQ-UHFFFAOYSA-N 0 0 490.383 5.036 50 5 JKBARN CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])c(NC(=O)[C@H](CC)Oc2ccccc2)c1 ZINC000016246928 523057518 /nfs/dbraw/zinc/05/75/18/523057518.db2.gz HMELFHTXPLFARR-RPWUZVMVSA-N 0 0 477.517 5.187 50 5 JKBARN COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc([N+](=O)[O-])cc3)n2)c(O)c1 ZINC000045068114 523166057 /nfs/dbraw/zinc/16/60/57/523166057.db2.gz GIHJYHWGONMFII-HXUWFJFHSA-N 0 0 478.555 5.850 50 5 JKBARN CCn1c(SCC(=O)Nc2nc(-c3ccc(C)c([N+](=O)[O-])c3)cs2)nnc1-c1ccccc1C ZINC000002838360 523231832 /nfs/dbraw/zinc/23/18/32/523231832.db2.gz HEVAWTDHGLDSOX-UHFFFAOYSA-N 0 0 494.602 5.344 50 5 JKBARN CCn1c2ccccc2c2cc(NC(=O)[C@H](C)OC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc21 ZINC000003349980 523278152 /nfs/dbraw/zinc/27/81/52/523278152.db2.gz AISJPKWTEVXKLM-AWEZNQCLSA-N 0 0 465.893 5.560 50 5 JKBARN COc1ccc(C=Cc2cc(-c3ccc4ccccc4n3)nc3cc4[nH]c5ccccc5c4cc23)cc1 ZINC000036368052 523406092 /nfs/dbraw/zinc/40/60/92/523406092.db2.gz QKLPCFGDTUDPHT-JLHYYAGUSA-N 0 0 477.567 8.264 50 5 biogenic JKBARN COCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c1=O ZINC000002303634 523500090 /nfs/dbraw/zinc/50/00/90/523500090.db2.gz MWHHNJJTHCDFPE-UHFFFAOYSA-N 0 0 491.551 5.421 50 5 JKBARN CCc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3cccc(C)c3n2)s1 ZINC000020212999 523853106 /nfs/dbraw/zinc/85/31/06/523853106.db2.gz QYBDPNYINOQABX-UHFFFAOYSA-N 0 0 460.511 5.782 50 5 JKBARN CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000025582047 523902722 /nfs/dbraw/zinc/90/27/22/523902722.db2.gz YESBEVDSRWJYNK-ISKFKSNPSA-N 0 0 478.346 6.162 50 5 JKBARN COCCOc1cc(NC(=O)c2sccc2Oc2ccc([N+](=O)[O-])cc2)c(Cl)cc1Cl ZINC000008855319 524040761 /nfs/dbraw/zinc/04/07/61/524040761.db2.gz RRRPBZDDMDZDEH-UHFFFAOYSA-N 0 0 483.329 6.033 50 5 JKBARN COCCOc1cc(NC(=O)c2sccc2Oc2ccccc2[N+](=O)[O-])c(Cl)cc1Cl ZINC000008855316 524041130 /nfs/dbraw/zinc/04/11/30/524041130.db2.gz LSXKZSDZXBYGPR-UHFFFAOYSA-N 0 0 483.329 6.033 50 5 JKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(C)c(C)c4)cs3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000008407232 524089371 /nfs/dbraw/zinc/08/93/71/524089371.db2.gz XXUJTMJCKBATCR-MHZLTWQESA-N 0 0 482.609 7.308 50 5 JKBARN Cc1cccc(-c2csc(N3CCN(c4ccc([N+](=O)[O-])c(NCCc5ccccc5)c4)CC3)n2)c1 ZINC000012462868 524115593 /nfs/dbraw/zinc/11/55/93/524115593.db2.gz AYXMOBWJGKLLRH-UHFFFAOYSA-N 0 0 499.640 6.008 50 5 JKBARN COc1ccc(CSc2nnc(-c3cccc(Br)c3)n2-c2ccccc2)cc1[N+](=O)[O-] ZINC000002181393 524129994 /nfs/dbraw/zinc/12/99/94/524129994.db2.gz SPNJEFPLORLUDZ-UHFFFAOYSA-N 0 0 497.374 5.906 50 5 JKBARN Cc1cccc(-n2c(=O)c3cc(Br)ccc3nc2/C=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000016448588 524135309 /nfs/dbraw/zinc/13/53/09/524135309.db2.gz LPAIBYRNSTVUEX-DHZHZOJOSA-N 0 0 462.303 5.535 50 5 JKBARN Cc1cccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2cc(Cl)cc(Cl)c2)c1 ZINC000027521861 524167902 /nfs/dbraw/zinc/16/79/02/524167902.db2.gz JXTKPAWPTGUHED-FBHDLOMBSA-N 0 0 470.312 5.620 50 5 JKBARN COc1ccc(Cl)c(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(C)c(F)c2)c1 ZINC000027521479 524174326 /nfs/dbraw/zinc/17/43/26/524174326.db2.gz MDLLKCJVXNLQOO-SSDVNMTOSA-N 0 0 483.883 5.114 50 5 JKBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(C)cc1C ZINC000027522269 524193302 /nfs/dbraw/zinc/19/33/02/524193302.db2.gz DVKMSRQENWGGNH-XKZIYDEJSA-N 0 0 479.920 5.283 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(F)cc6F)o5)nc34)c21 ZINC000013644039 524206833 /nfs/dbraw/zinc/20/68/33/524206833.db2.gz LNXSAOVNQQNAHR-UHFFFAOYSA-N 0 0 499.449 6.250 50 5 JKBARN Cc1cc(C(F)(F)F)nn1[C@@H](C)c1nc2c3sc4nc(C(F)F)cc(C)c4c3ncn2n1 ZINC000022578971 524207999 /nfs/dbraw/zinc/20/79/99/524207999.db2.gz UHNVYCAXRKQKON-VIFPVBQESA-N 0 0 467.427 5.266 50 5 JKBARN Cc1cc(C(F)F)nn1Cc1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1 ZINC000013643938 524209527 /nfs/dbraw/zinc/20/95/27/524209527.db2.gz KZHQIMVZZHPEKF-UHFFFAOYSA-N 0 0 497.481 5.983 50 5 JKBARN COc1ccc(Cl)cc1NC(=O)CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000008935179 524222946 /nfs/dbraw/zinc/22/29/46/524222946.db2.gz HSXWGZQLTOAPEH-UHFFFAOYSA-N 0 0 471.853 5.529 50 5 JKBARN COc1ccccc1-c1ccc2oc([C@@H]3CCCN3C(=O)Nc3ccc([N+](=O)[O-])cc3)nc2c1 ZINC000034908941 524272874 /nfs/dbraw/zinc/27/28/74/524272874.db2.gz JXISNXYICJBIPK-NRFANRHFSA-N 0 0 458.474 5.781 50 5 JKBARN Cc1cc(C)c(OCC(=O)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)c([N+](=O)[O-])c1 ZINC000001167457 524309543 /nfs/dbraw/zinc/30/95/43/524309543.db2.gz LWMPHXBKPGHFFI-UHFFFAOYSA-N 0 0 459.502 6.161 50 5 JKBARN COc1ccccc1/N=c1\oc2ccc([N+](=O)[O-])cc2cc1C(=O)Nc1cccc(Br)c1 ZINC000008984186 524328396 /nfs/dbraw/zinc/32/83/96/524328396.db2.gz WQIANHKSNHRGLL-RWEWTDSWSA-N 0 0 494.301 5.597 50 5 JKBARN COc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc32)c([N+](=O)[O-])c1 ZINC000016392071 524625326 /nfs/dbraw/zinc/62/53/26/524625326.db2.gz TVCHWCZYESJHTH-UHFFFAOYSA-N 0 0 479.290 5.228 50 5 JKBARN COc1ccccc1Nc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2nc1N[C@@H](C)c1ccccc1 ZINC000027548395 524650549 /nfs/dbraw/zinc/65/05/49/524650549.db2.gz PWJRTLWXORENGF-AWEZNQCLSA-N 0 0 460.450 5.372 50 5 JKBARN C[C@@H]1CCc2c(sc3c2c2ncnn2c2nnc(SCc4c(Cl)cccc4Cl)n32)C1 ZINC000002452763 524726374 /nfs/dbraw/zinc/72/63/74/524726374.db2.gz ULCWPXBHLDULEE-SNVBAGLBSA-N 0 0 475.430 5.711 50 5 JKBARN Cc1ccccc1-n1c(-c2cccc([N+](=O)[O-])c2)cnc1SCC(=O)N1CCc2ccccc21 ZINC000044086858 525025025 /nfs/dbraw/zinc/02/50/25/525025025.db2.gz OGPAVAJRGWANHT-UHFFFAOYSA-N 0 0 470.554 5.437 50 5 JKBARN Cc1ccccc1-n1c(-c2cccc([N+](=O)[O-])c2)cnc1SCC(=O)Nc1cccc(Cl)c1 ZINC000044086865 525025425 /nfs/dbraw/zinc/02/54/25/525025425.db2.gz UNYYZUAYMNYCTK-UHFFFAOYSA-N 0 0 478.961 6.140 50 5 JKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN21 ZINC000013616668 525318842 /nfs/dbraw/zinc/31/88/42/525318842.db2.gz YYUUUJJIJKUMGQ-WIYYLYMNSA-N 0 0 470.348 5.835 50 5 JKBARN Cc1ccc(OCc2ccc(C(=O)Nc3sc(Cc4ccccc4)cc3C(N)=O)o2)c([N+](=O)[O-])c1 ZINC000002755084 525442677 /nfs/dbraw/zinc/44/26/77/525442677.db2.gz QXVINZNWIAPLRE-UHFFFAOYSA-N 0 0 491.525 5.079 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1Cl)[C@@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012371469 525482519 /nfs/dbraw/zinc/48/25/19/525482519.db2.gz HAYNOPDFRQNOSK-XMMPIXPASA-N 0 0 496.350 6.179 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccco1)[C@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012371472 525482774 /nfs/dbraw/zinc/48/27/74/525482774.db2.gz KHTQEYYRQUCHCK-QFIPXVFZSA-N 0 0 451.866 5.119 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)[C@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012371464 525483255 /nfs/dbraw/zinc/48/32/55/525483255.db2.gz QELQVBCXTKGWDZ-DEOSSOPVSA-N 0 0 461.905 5.526 50 5 JKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1ccccc1)[C@@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012371459 525483310 /nfs/dbraw/zinc/48/33/10/525483310.db2.gz SWKNMHJKRHWLKM-XMMPIXPASA-N 0 0 476.920 5.918 50 5 JKBARN Cc1c(-c2cc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)c3ccccc3n2)cnn1C ZINC000022712768 525504865 /nfs/dbraw/zinc/50/48/65/525504865.db2.gz AFSXQBFWVZHAFT-UHFFFAOYSA-N 0 0 476.569 5.428 50 5 JKBARN Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000016247029 525506908 /nfs/dbraw/zinc/50/69/08/525506908.db2.gz QKXZCUZWZKUHFI-UHFFFAOYSA-N 0 0 486.959 5.734 50 5 JKBARN Cc1c(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cccc1[N+](=O)[O-] ZINC000002982641 525657904 /nfs/dbraw/zinc/65/79/04/525657904.db2.gz KMENUBBVQMMRNM-UHFFFAOYSA-N 0 0 452.264 5.726 50 5 JKBARN Cc1cc2nc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4Br)c3)oc2cc1C ZINC000027500825 525668183 /nfs/dbraw/zinc/66/81/83/525668183.db2.gz UBKILTXDIBNEKI-UHFFFAOYSA-N 0 0 466.291 6.035 50 5 JKBARN Cc1cc2nc(-c3cccc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)c3C)oc2c(C)c1 ZINC000018190646 525668266 /nfs/dbraw/zinc/66/82/66/525668266.db2.gz PULNUCSKMFHGHH-UHFFFAOYSA-N 0 0 470.529 6.181 50 5 JKBARN Cc1cc2nc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3C)oc2c(C)c1 ZINC000016268814 525668866 /nfs/dbraw/zinc/66/88/66/525668866.db2.gz SMHDRIFWKDRRKT-UHFFFAOYSA-N 0 0 486.528 5.417 50 5 JKBARN Cc1ccc(Sc2cc3sc4cc(C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)cc1 ZINC000027470653 525670687 /nfs/dbraw/zinc/67/06/87/525670687.db2.gz JHGDUQSUZCRUTL-UHFFFAOYSA-N 0 0 465.599 7.177 50 5 JKBARN Cc1ccc(Sc2nc(Nc3cccc([N+](=O)[O-])c3)nc(Nc3cc(Cl)ccc3C)n2)cc1 ZINC000002290263 525672060 /nfs/dbraw/zinc/67/20/60/525672060.db2.gz LCHJWFLSJDPVNQ-UHFFFAOYSA-N 0 0 478.965 6.688 50 5 JKBARN Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3cc(Cl)ccc3n2)s1 ZINC000020407522 525720844 /nfs/dbraw/zinc/72/08/44/525720844.db2.gz FWJFRKXSDLQMBA-UHFFFAOYSA-N 0 0 492.988 5.796 50 5 JKBARN Cc1ccc(-c2csc(N3N=C(c4cc(C)ccc4C)C[C@H]3c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000012462015 525782198 /nfs/dbraw/zinc/78/21/98/525782198.db2.gz ANENWEQRLMSRBT-SANMLTNESA-N 0 0 468.582 6.999 50 5 JKBARN Cc1ccc(-c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2-c2ccccc2)cc1Cl ZINC000002849291 525855242 /nfs/dbraw/zinc/85/52/42/525855242.db2.gz IJKPWGSSSPVAIC-UHFFFAOYSA-N 0 0 479.949 5.535 50 5 JKBARN COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000025581956 525859279 /nfs/dbraw/zinc/85/92/79/525859279.db2.gz JWDBQQBFNKFKTA-FYYLOGMGSA-N 0 0 480.318 5.608 50 5 JKBARN Cc1ccc(-n2c(SCc3ccc(C(=O)NC4CC4)cc3)nnc2-c2ccccc2[N+](=O)[O-])cc1 ZINC000037398235 525901364 /nfs/dbraw/zinc/90/13/64/525901364.db2.gz BUCKLDHOUSUVFD-UHFFFAOYSA-N 0 0 485.569 5.335 50 5 JKBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCc2ccccc2)c3=O)cc1C ZINC000002307564 525902696 /nfs/dbraw/zinc/90/26/96/525902696.db2.gz RHLUFHSKXWPZDT-UHFFFAOYSA-N 0 0 459.553 5.452 50 5 JKBARN C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCCc1ccc(Cl)cc1 ZINC000008792138 525940049 /nfs/dbraw/zinc/94/00/49/525940049.db2.gz NOHZPKTWMABJBM-KRWDZBQOSA-N 0 0 495.966 5.372 50 5 biogenic JKBARN C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002661226 526009732 /nfs/dbraw/zinc/00/97/32/526009732.db2.gz GBRNMVSIAXGKKW-ZDUSSCGKSA-N 0 0 469.910 5.208 50 5 JKBARN C[C@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002623331 526009964 /nfs/dbraw/zinc/00/99/64/526009964.db2.gz SGDVPBRMZSQENQ-ZDUSSCGKSA-N 0 0 485.978 5.677 50 5 JKBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1cccc2ccccc21 ZINC000014945379 526078031 /nfs/dbraw/zinc/07/80/31/526078031.db2.gz IQZWGTGIMLLQKN-UHFFFAOYSA-N 0 0 496.552 5.430 50 5 JKBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)CCc4ccccc4)c3)CC2)cc1 ZINC000008984594 526114617 /nfs/dbraw/zinc/11/46/17/526114617.db2.gz JANVPIHSYYWVDF-JOCHJYFZSA-N 0 0 472.589 5.299 50 5 JKBARN Cc1ccc2c(COC(=O)c3ccccc3C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc(=O)oc2c1 ZINC000002639371 526131639 /nfs/dbraw/zinc/13/16/39/526131639.db2.gz MXBIHECPSCTEGZ-UHFFFAOYSA-N 0 0 477.856 5.251 50 5 JKBARN Cc1cc(Br)ccc1-n1c(-c2ccc([N+](=O)[O-])cc2)nc2nc3ccccc3nc21 ZINC000002239271 526163438 /nfs/dbraw/zinc/16/34/38/526163438.db2.gz RMGNXDOACFAWIX-UHFFFAOYSA-N 0 0 460.291 5.615 50 5 JKBARN Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c1 ZINC000020407647 526240828 /nfs/dbraw/zinc/24/08/28/526240828.db2.gz ZCIHGCFYELWLQC-UHFFFAOYSA-N 0 0 480.568 5.698 50 5 JKBARN Cc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c3ccccn32)cc1C ZINC000020441999 526241460 /nfs/dbraw/zinc/24/14/60/526241460.db2.gz AGMJTUFKUKSSOT-UHFFFAOYSA-N 0 0 468.538 6.068 50 5 JKBARN Cc1csc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccc(Cl)cc2)n1 ZINC000044087623 526385979 /nfs/dbraw/zinc/38/59/79/526385979.db2.gz ORWFMZPASCMLGA-UHFFFAOYSA-N 0 0 485.978 5.597 50 5 JKBARN O=C(OCc1ccco1)c1ccc2c(c1)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1S2 ZINC000008609548 526428820 /nfs/dbraw/zinc/42/88/20/526428820.db2.gz OBBJQVNYGLWSOF-UHFFFAOYSA-N 0 0 486.505 5.856 50 5 JKBARN O=C(Oc1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccnc1Oc1ccccc1 ZINC000008626642 526446752 /nfs/dbraw/zinc/44/67/52/526446752.db2.gz CHAUAFVBTCHWGO-UHFFFAOYSA-N 0 0 496.397 6.812 50 5 JKBARN O=C(CCNc1ccccc1[N+](=O)[O-])Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 ZINC000014900846 526515882 /nfs/dbraw/zinc/51/58/82/526515882.db2.gz AIPPUBIFLRDBBU-UHFFFAOYSA-N 0 0 450.442 5.102 50 5 JKBARN O=C([C@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)c1ccccc1)N1CCCC1 ZINC000012524943 526523730 /nfs/dbraw/zinc/52/37/30/526523730.db2.gz CSYSXFSJRPBTBQ-HSZRJFAPSA-N 0 0 485.569 5.298 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(F)cc1 ZINC000009030607 526715375 /nfs/dbraw/zinc/71/53/75/526715375.db2.gz YTZBOKSIOOBHBF-UHFFFAOYSA-N 0 0 494.500 5.395 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Br)cc1)c1ccc2ccccc2c1 ZINC000002056280 526715437 /nfs/dbraw/zinc/71/54/37/526715437.db2.gz ITJFJPFFWJHRRL-UHFFFAOYSA-N 0 0 461.315 6.358 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCc1nc(-c2ccc(C(F)(F)F)cc2)no1)C1CCCCC1 ZINC000037381291 526777593 /nfs/dbraw/zinc/77/75/93/526777593.db2.gz VTICDYVAZMRTOM-UHFFFAOYSA-N 0 0 488.466 5.681 50 5 JKBARN O=C(c1ccccc1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000009030614 526790878 /nfs/dbraw/zinc/79/08/78/526790878.db2.gz JACZVQFQWRCEHM-UHFFFAOYSA-N 0 0 476.510 5.256 50 5 JKBARN O=C(c1ccccc1)c1ccc2c(=O)n3c4ccc5c6c(ccc(nc3c3cccc1c23)c64)CC5 ZINC000008935095 526798119 /nfs/dbraw/zinc/79/81/19/526798119.db2.gz MLEHWBNOTLZRJO-UHFFFAOYSA-N 0 0 450.497 6.075 50 5 JKBARN Cc1onc(-c2ccccc2Cl)c1NC(=O)Nc1cc2c(c([N+](=O)[O-])c1C)C(C)(C)CC2(C)C ZINC000012339800 526850118 /nfs/dbraw/zinc/85/01/18/526850118.db2.gz OKZAQJWPHUYVNK-UHFFFAOYSA-N 0 0 482.968 7.123 50 5 JKBARN O=C(N[C@@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1cccc2ccccc21 ZINC000027469184 526866669 /nfs/dbraw/zinc/86/66/69/526866669.db2.gz GARUVIWMVQSLIS-SFHVURJKSA-N 0 0 497.791 5.161 50 5 JKBARN Cc1sc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 ZINC000002102579 526883263 /nfs/dbraw/zinc/88/32/63/526883263.db2.gz GRPACFMLYCBIQP-UHFFFAOYSA-N 0 0 496.545 5.497 50 5 JKBARN O=C(COc1ccc(C2CCCCC2)cc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000016319858 526950229 /nfs/dbraw/zinc/95/02/29/526950229.db2.gz CDNFQRNHICGZIH-UHFFFAOYSA-N 0 0 457.958 5.024 50 5 JKBARN O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N[C@@H](c1ccccc1)c1ccccc1Br ZINC000002861291 526957516 /nfs/dbraw/zinc/95/75/16/526957516.db2.gz SJUZAHHEAOSAMG-NRFANRHFSA-N 0 0 475.726 5.295 50 5 aggregator JKBARN O=C(N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000002682663 527002767 /nfs/dbraw/zinc/00/27/67/527002767.db2.gz WNBMJTYVBCZIQK-AWEZNQCLSA-N 0 0 491.080 5.805 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(Cl)c1)Nc1nccs1 ZINC000044087358 527067916 /nfs/dbraw/zinc/06/79/16/527067916.db2.gz LYBXLSXLWFCLJD-UHFFFAOYSA-N 0 0 471.951 5.288 50 5 JKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(C(F)(F)F)c1)N1CCCC1 ZINC000044087817 527068745 /nfs/dbraw/zinc/06/87/45/527068745.db2.gz NHIALAKBPWESIX-UHFFFAOYSA-N 0 0 476.480 5.181 50 5 JKBARN O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000020436662 527075743 /nfs/dbraw/zinc/07/57/43/527075743.db2.gz ZVQRUOHDMCLZFZ-UHFFFAOYSA-N 0 0 485.352 6.124 50 5 JKBARN O=C(CSc1nnc(-c2ccccc2)o1)Nc1cc([N+](=O)[O-])ccc1Nc1ccc(F)cc1 ZINC000033462876 527078015 /nfs/dbraw/zinc/07/80/15/527078015.db2.gz HJAHBVJTYPSCAT-UHFFFAOYSA-N 0 0 465.466 5.258 50 5 JKBARN Cn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1csc2ccc(Cl)cc12 ZINC000002148706 527089367 /nfs/dbraw/zinc/08/93/67/527089367.db2.gz SHFPTXHADLUPDH-UHFFFAOYSA-N 0 0 470.885 6.428 50 5 JKBARN O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000002054728 527092736 /nfs/dbraw/zinc/09/27/36/527092736.db2.gz IMHJYCNJUBORRY-WOJGMQOQSA-N 0 0 465.805 5.293 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)c(=O)n1C1CCCC1 ZINC000002257158 527095584 /nfs/dbraw/zinc/09/55/84/527095584.db2.gz ZKLYVUPSSZHPLF-UHFFFAOYSA-N 0 0 463.463 5.726 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)cc2)c(=O)n1Cc1ccccc1 ZINC000002308452 527096017 /nfs/dbraw/zinc/09/60/17/527096017.db2.gz SOQHZNFCZZBMRX-UHFFFAOYSA-N 0 0 451.917 5.294 50 5 JKBARN O=C1S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000009259474 527102354 /nfs/dbraw/zinc/10/23/54/527102354.db2.gz OPYRSVAUTXDXIH-YBFXNURJSA-N 0 0 485.315 5.854 50 5 JKBARN O=C1S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000033362758 527103821 /nfs/dbraw/zinc/10/38/21/527103821.db2.gz ZFGLJNHQPCNGNO-XKZIYDEJSA-N 0 0 464.474 5.549 50 5 JKBARN Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccccc3)c(-c3ccc(Cl)cc3Cl)nc21 ZINC000002328485 527108931 /nfs/dbraw/zinc/10/89/31/527108931.db2.gz KEJMGGVPSPMGDT-UHFFFAOYSA-N 0 0 462.336 5.271 50 5 JKBARN O=C1[C@@H]2CCCC[C@@H]2C(=O)N1c1ccc(N[C@H](Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000036213586 527109879 /nfs/dbraw/zinc/10/98/79/527109879.db2.gz DDIJXGZCAWPKJD-GIFXNVAJSA-N 0 0 469.541 5.670 50 5 JKBARN O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000002067113 527130305 /nfs/dbraw/zinc/13/03/05/527130305.db2.gz DZBVUQUHEBOYGR-UHFFFAOYSA-N 0 0 493.548 6.246 50 5 JKBARN O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccccc1 ZINC000016741861 527137114 /nfs/dbraw/zinc/13/71/14/527137114.db2.gz KHTSGINETDDZPI-OAQYLSRUSA-N 0 0 491.297 5.209 50 5 JKBARN O=C(Nc1ccc(Cl)cc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Cl)c1 ZINC000027522021 527184232 /nfs/dbraw/zinc/18/42/32/527184232.db2.gz YUXFFNGSLWYGRE-JMIUGGIZSA-N 0 0 490.730 5.965 50 5 JKBARN O=C(Nc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1)c1cc2ccccc2o1 ZINC000016426808 527232571 /nfs/dbraw/zinc/23/25/71/527232571.db2.gz IKGNNIGRKUZYSZ-UHFFFAOYSA-N 0 0 470.485 5.446 50 5 JKBARN O=C(Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1)c1ccc(Cl)cc1Cl ZINC000012352803 527233004 /nfs/dbraw/zinc/23/30/04/527233004.db2.gz MSKTXRHZUUSUQS-UHFFFAOYSA-N 0 0 464.692 6.060 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 ZINC000016346633 527260714 /nfs/dbraw/zinc/26/07/14/527260714.db2.gz GWIITVFYJIIEKU-UHFFFAOYSA-N 0 0 479.345 5.106 50 5 JKBARN O=C(Nc1ccc2c(c1)Sc1ccccc1C(=O)N2C1CCCC1)c1cccc([N+](=O)[O-])c1 ZINC000064979831 527292677 /nfs/dbraw/zinc/29/26/77/527292677.db2.gz ASMDWBBEGSPHJR-UHFFFAOYSA-N 0 0 459.527 5.901 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000027519550 527305236 /nfs/dbraw/zinc/30/52/36/527305236.db2.gz SORVKUISPOHRKE-UHFFFAOYSA-N 0 0 456.773 5.356 50 5 JKBARN O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000016545521 527312353 /nfs/dbraw/zinc/31/23/53/527312353.db2.gz NSYNJTZBWRHDCC-UHFFFAOYSA-N 0 0 458.543 6.114 50 5 JKBARN O=[N+]([O-])c1c(Sc2ccc(C(F)(F)F)cn2)ncnc1Sc1ccc(C(F)(F)F)cn1 ZINC000008649031 527322647 /nfs/dbraw/zinc/32/26/47/527322647.db2.gz MWKIONLOYFUJKD-UHFFFAOYSA-N 0 0 479.387 5.515 50 5 JKBARN O=[N+]([O-])c1cc(-c2nnc(-c3ccccc3)o2)ccc1Oc1ccc(-c2cnc3ccccc3n2)cc1 ZINC000002244754 527325032 /nfs/dbraw/zinc/32/50/32/527325032.db2.gz GLVXMDUSFABYFS-UHFFFAOYSA-N 0 0 487.475 6.714 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)c(Sc2ccc(Cl)cc2)cc1Sc1ccc(Cl)cc1 ZINC000012339820 527328304 /nfs/dbraw/zinc/32/83/04/527328304.db2.gz LLAVQCCBJWIILA-UHFFFAOYSA-N 0 0 476.328 8.223 50 5 JKBARN O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c2c(c1)COCO2 ZINC000089857530 527330602 /nfs/dbraw/zinc/33/06/02/527330602.db2.gz PJUSDZZEBQPPPU-UHFFFAOYSA-N 0 0 464.478 5.140 50 5 JKBARN O=[N+]([O-])c1cc(Nc2cc(Nc3ccccc3O)c3nonc3c2[N+](=O)[O-])c(Cl)cc1Cl ZINC000016513083 527337631 /nfs/dbraw/zinc/33/76/31/527337631.db2.gz QDZSQTHPRXCMKN-UHFFFAOYSA-N 0 0 477.220 5.539 50 5 JKBARN O=[N+]([O-])c1cc2c(cc1C1N(Cc3ccc(Cl)cc3)CCN1Cc1ccc(Cl)cc1)OCO2 ZINC000020457750 527341124 /nfs/dbraw/zinc/34/11/24/527341124.db2.gz LSTQVWOTRLDKBU-UHFFFAOYSA-N 0 0 486.355 5.647 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccc(Br)cc1Br ZINC000014729655 527358933 /nfs/dbraw/zinc/35/89/33/527358933.db2.gz CTRVPPJAUSQMHJ-UHFFFAOYSA-N 0 0 486.163 5.318 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)cc1 ZINC000016712760 527362742 /nfs/dbraw/zinc/36/27/42/527362742.db2.gz RLCNEUHRBRXQCF-UHFFFAOYSA-N 0 0 476.540 5.322 50 5 JKBARN O=[N+]([O-])c1ccc(Oc2s/c(=N\c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000008853649 527373974 /nfs/dbraw/zinc/37/39/74/527373974.db2.gz OGMAMZFIIOWSMT-DQSJHHFOSA-N 0 0 465.534 7.139 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1 ZINC000033705727 527379069 /nfs/dbraw/zinc/37/90/69/527379069.db2.gz DBSIBWUKZNHPSW-IRLDBZIGSA-N 0 0 450.292 5.600 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 ZINC000033705725 527379196 /nfs/dbraw/zinc/37/91/96/527379196.db2.gz DBSIBWUKZNHPSW-UNMCSNQZSA-N 0 0 450.292 5.600 50 5 JKBARN O=[N+]([O-])c1cccc(C2=Nc3nc4ccccc4n3[C@@H](c3cc(Br)ccc3F)C2)c1 ZINC000002915082 527385201 /nfs/dbraw/zinc/38/52/01/527385201.db2.gz IJHAOXPMSIFXQN-OAQYLSRUSA-N 0 0 465.282 5.902 50 5 JKBARN O=[N+]([O-])c1cccnc1Sc1nnc(CSCc2cccc3ccccc32)n1-c1ccccc1 ZINC000008647836 527406816 /nfs/dbraw/zinc/40/68/16/527406816.db2.gz MEKLFALEPGYITD-UHFFFAOYSA-N 0 0 485.594 6.308 50 5 JKBARN Nc1c(-c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c2ccccn2c1C(=O)c1ccc(F)cc1 ZINC000020441870 527423320 /nfs/dbraw/zinc/42/33/20/527423320.db2.gz AQOVCFNTYNHTBQ-UHFFFAOYSA-N 0 0 458.474 5.590 50 5 JKBARN O=C(Nc1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000008637139 527435058 /nfs/dbraw/zinc/43/50/58/527435058.db2.gz TWGHQPIYFNNTCG-UHFFFAOYSA-N 0 0 487.286 7.324 50 5 JKBARN O=C(Nc1ccccc1Sc1ccccc1)C12C[C@H]3C[C@@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2 ZINC000017136224 527435909 /nfs/dbraw/zinc/43/59/09/527435909.db2.gz SSICQKDGQZDKEN-FLCJAFJVSA-N 0 0 475.574 5.272 50 5 JKBARN O=c1[nH]n(C2CCCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3ccc4ncccc4c3)c12 ZINC000079188810 527446704 /nfs/dbraw/zinc/44/67/04/527446704.db2.gz VVUINKRPYXKQNE-UHFFFAOYSA-N 0 0 478.552 6.830 50 5 biogenic JKBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccccc3)c2ncn1Cc1ccccc1Cl ZINC000002257998 527460168 /nfs/dbraw/zinc/46/01/68/527460168.db2.gz FIWYMCGMKHQXEM-UHFFFAOYSA-N 0 0 451.917 5.044 50 5 JKBARN O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccccc1[N+](=O)[O-] ZINC000002212614 527460334 /nfs/dbraw/zinc/46/03/34/527460334.db2.gz QOCOVRHTOUBLJC-UHFFFAOYSA-N 0 0 488.859 5.461 50 5 JKBARN O=C(NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000002221655 527460870 /nfs/dbraw/zinc/46/08/70/527460870.db2.gz CSRHCVRIRXZOGY-UHFFFAOYSA-N 0 0 497.330 5.292 50 5 JKBARN O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000001184018 527461159 /nfs/dbraw/zinc/46/11/59/527461159.db2.gz JDZNLVLRMYPKKQ-UHFFFAOYSA-N 0 0 452.879 5.183 50 5 JKBARN O=c1cc(-c2ccccc2)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)cc2o1 ZINC000002995382 527474455 /nfs/dbraw/zinc/47/44/55/527474455.db2.gz QDQNEHNVJIMSHG-UHFFFAOYSA-N 0 0 461.779 6.833 50 5 JKBARN Cc1nn(-c2ccc(F)cc2)c2c1cc(S(=O)(=O)c1ccccc1)c1nc3ccccc3n12 ZINC000013150350 527529592 /nfs/dbraw/zinc/52/95/92/527529592.db2.gz OSJRSFYKOCFCTL-UHFFFAOYSA-N 0 0 456.502 5.107 50 5 JKBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 ZINC000002984415 527605896 /nfs/dbraw/zinc/60/58/96/527605896.db2.gz WMLDVDYWJCWPGK-WTDSWWLTSA-N 0 0 454.269 6.362 50 5 JKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 ZINC000004090986 527627188 /nfs/dbraw/zinc/62/71/88/527627188.db2.gz ZCCRVBQKBZSUJG-KPKJPENVSA-N 0 0 480.933 5.027 50 5 JKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000004090991 527627782 /nfs/dbraw/zinc/62/77/82/527627782.db2.gz BTZCJOLINLHSDB-YIXHJXPBSA-N 0 0 453.907 5.567 50 5 JKBARN CC(C)CN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000096278633 535053591 /nfs/dbraw/zinc/05/35/91/535053591.db2.gz PZFAGFGNIGIONQ-UHFFFAOYSA-N 0 0 462.428 5.005 50 5 JKBARN CCN1CCN(C(=O)C[C@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2ccc(C(C)(C)C)cc2)CC1 ZINC000096276634 535619236 /nfs/dbraw/zinc/61/92/36/535619236.db2.gz ABOYUWHBBROOQN-QFIPXVFZSA-N 0 0 462.594 5.060 50 5 JKBARN CCn1ncc(Br)c1C(=O)Nc1cc(Oc2cc(C)cc(C)c2)cc([N+](=O)[O-])c1 ZINC000000653856 553734498 /nfs/dbraw/zinc/73/44/98/553734498.db2.gz DVQAUQJUPRCNHB-UHFFFAOYSA-N 0 0 459.300 5.235 50 5 JKBARN CCn1ncc(Br)c1C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1 ZINC000000654065 553734813 /nfs/dbraw/zinc/73/48/13/553734813.db2.gz ZYFXJEGHOSUSCV-UHFFFAOYSA-N 0 0 465.691 5.272 50 5 JKBARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000000673330 553746462 /nfs/dbraw/zinc/74/64/62/553746462.db2.gz NIUVBRXRVJOMHU-UHFFFAOYSA-N 0 0 458.858 5.727 50 5 JKBARN CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000000676142 553749790 /nfs/dbraw/zinc/74/97/90/553749790.db2.gz OOCKUPJQQQVKEJ-UHFFFAOYSA-N 0 0 458.467 5.045 50 5 JKBARN O=C(c1cccc(Br)c1)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000682703 553754663 /nfs/dbraw/zinc/75/46/63/553754663.db2.gz DHOIBJGZBDSRBJ-QHCPKHFHSA-N 0 0 476.330 5.627 50 5 biogenic JKBARN CCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)n1 ZINC000000696953 553760156 /nfs/dbraw/zinc/76/01/56/553760156.db2.gz DTCMSBQMFYGNCI-UHFFFAOYSA-N 0 0 457.490 5.110 50 5 JKBARN O=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000000711393 553766721 /nfs/dbraw/zinc/76/67/21/553766721.db2.gz PNCLWJIKSZBKQQ-UHFFFAOYSA-N 0 0 477.480 5.887 50 5 JKBARN Cc1ccccc1CSc1nnc([C@@H](C)NC(=O)C2CCCC2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000000748276 553776877 /nfs/dbraw/zinc/77/68/77/553776877.db2.gz BYKVUAQPSDJVEH-QGZVFWFLSA-N 0 0 465.579 5.144 50 5 JKBARN O=C(Nc1nc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cs1)c1cccc([N+](=O)[O-])c1 ZINC000000792671 553781835 /nfs/dbraw/zinc/78/18/35/553781835.db2.gz VEXDSSPORJIALO-UHFFFAOYSA-N 0 0 478.917 5.876 50 5 JKBARN O=C(Nc1ccc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1Cl)c1ccco1 ZINC000000843997 553794491 /nfs/dbraw/zinc/79/44/91/553794491.db2.gz XKHHYXVJQRSGHA-UHFFFAOYSA-N 0 0 451.822 5.606 50 5 JKBARN CC(C)COC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1 ZINC000000850644 553798250 /nfs/dbraw/zinc/79/82/50/553798250.db2.gz OQLPUBIODPAVGF-UHFFFAOYSA-N 0 0 460.442 5.001 50 5 JKBARN COc1cc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000000865651 553804350 /nfs/dbraw/zinc/80/43/50/553804350.db2.gz OMVSFQSHWFIUJW-CVEARBPZSA-N 0 0 495.845 5.366 50 5 JKBARN COc1cc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000000865648 553804421 /nfs/dbraw/zinc/80/44/21/553804421.db2.gz OMVSFQSHWFIUJW-JKSUJKDBSA-N 0 0 495.845 5.366 50 5 JKBARN Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 ZINC000000868989 553807721 /nfs/dbraw/zinc/80/77/21/553807721.db2.gz MQMLHFVFKPMOQZ-UHFFFAOYSA-N 0 0 479.949 5.535 50 5 JKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])n2nc(-c3ccccc3Cl)nc2N1 ZINC000000940788 553876730 /nfs/dbraw/zinc/87/67/30/553876730.db2.gz RACJEUXHKMIUTF-QFIPXVFZSA-N 0 0 486.919 5.434 50 5 JKBARN O=C(CN1C(=O)S/C(=C\c2c3ccccc3cc3ccccc32)C1=O)Nc1ccccc1F ZINC000000980323 553890776 /nfs/dbraw/zinc/89/07/76/553890776.db2.gz CJBTXXNZWCFMTP-UCQKPKSFSA-N 0 0 456.498 5.807 50 5 JKBARN COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)cc1[N+](=O)[O-] ZINC000000989430 553894277 /nfs/dbraw/zinc/89/42/77/553894277.db2.gz STAYJTWSYJVNEH-UHFFFAOYSA-N 0 0 458.257 5.971 50 5 JKBARN Cc1ccc(NC(=O)c2cccc(NC(=O)c3ccc(Br)c([N+](=O)[O-])c3)c2)cc1 ZINC000000990257 553894616 /nfs/dbraw/zinc/89/46/16/553894616.db2.gz DDWXPZXOUORDFE-UHFFFAOYSA-N 0 0 454.280 5.170 50 5 JKBARN Cc1cc2nc(-c3cccc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3C)oc2cc1C ZINC000001099017 553907327 /nfs/dbraw/zinc/90/73/27/553907327.db2.gz SFMRKFDNYYFBOL-UHFFFAOYSA-N 0 0 467.481 6.841 50 5 JKBARN CCC(=O)Nc1cc(C(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)ccc1C ZINC000001121194 553911542 /nfs/dbraw/zinc/91/15/42/553911542.db2.gz FQBXIKCQJKHJQU-UHFFFAOYSA-N 0 0 462.458 5.084 50 5 JKBARN Cc1ccc(OCc2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)cc1C ZINC000001124205 553912796 /nfs/dbraw/zinc/91/27/96/553912796.db2.gz NSVWZWFANHTSKQ-UHFFFAOYSA-N 0 0 488.569 5.405 50 5 JKBARN O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccccc1[N+](=O)[O-] ZINC000001171432 553922940 /nfs/dbraw/zinc/92/29/40/553922940.db2.gz VSTZXGQIWFZZEZ-UHFFFAOYSA-N 0 0 452.879 5.183 50 5 JKBARN Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1[N+](=O)[O-] ZINC000001174643 553925155 /nfs/dbraw/zinc/92/51/55/553925155.db2.gz ACHRAJTZLSMKHV-UHFFFAOYSA-N 0 0 466.906 5.492 50 5 JKBARN Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)c3)oc2c1 ZINC000001179931 553928119 /nfs/dbraw/zinc/92/81/19/553928119.db2.gz AZKMPMXRNSFREZ-UHFFFAOYSA-N 0 0 460.515 5.455 50 5 JKBARN Cc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(Br)cc2)cc1 ZINC000001225499 553936032 /nfs/dbraw/zinc/93/60/32/553936032.db2.gz VZCDWYZPXLGTMW-KGENOOAVSA-N 0 0 480.318 5.075 50 5 JKBARN Cc1cc(Oc2coc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3c2=O)cc(C)c1Cl ZINC000001775201 553987553 /nfs/dbraw/zinc/98/75/53/553987553.db2.gz VHEWCODZSCRVMF-UHFFFAOYSA-N 0 0 465.845 5.983 50 5 JKBARN CCOc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)c(C(=O)Nc3cccc(OC)c3)s2)cc1 ZINC000001786830 553989847 /nfs/dbraw/zinc/98/98/47/553989847.db2.gz OZBWGMWMXSSRSH-UHFFFAOYSA-N 0 0 490.541 6.122 50 5 JKBARN O=[N+]([O-])c1cccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)[nH]2)c1 ZINC000001789806 553990267 /nfs/dbraw/zinc/99/02/67/553990267.db2.gz NFAPSENNFBDOEJ-UHFFFAOYSA-N 0 0 499.162 6.844 50 5 JKBARN Cc1ccc(C(C)C)c(OC(=O)CSc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000001796635 553991173 /nfs/dbraw/zinc/99/11/73/553991173.db2.gz HEXMKRZNXJGBFC-UHFFFAOYSA-N 0 0 477.482 5.018 50 5 JKBARN Cc1ccc(N2C(=O)c3cc4oc5ccccc5c5ccccc5oc4cc3C2=O)cc1Cl ZINC000001847003 553995403 /nfs/dbraw/zinc/99/54/03/553995403.db2.gz GKIMHMJWCMGWOY-UHFFFAOYSA-N 0 0 453.881 7.219 50 5 JKBARN CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccccc4[N+](=O)[O-])c3)nc2c1 ZINC000001850649 553996041 /nfs/dbraw/zinc/99/60/41/553996041.db2.gz DAHYWVJWSFELHG-OAHLLOKOSA-N 0 0 479.920 6.587 50 5 JKBARN O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001852313 553996297 /nfs/dbraw/zinc/99/62/97/553996297.db2.gz UGRWNZNKUGWFEG-UHFFFAOYSA-N 0 0 481.460 5.658 50 5 JKBARN Cc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)c(C(=O)Nc3ccc(C)c(C)c3)s2)c(C)c1 ZINC000001895118 554001112 /nfs/dbraw/zinc/00/11/12/554001112.db2.gz CQMBQLKMKMDWAH-UHFFFAOYSA-N 0 0 472.570 6.948 50 5 JKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 ZINC000001915267 554003551 /nfs/dbraw/zinc/00/35/51/554003551.db2.gz LVJYXNKQJVHWDM-DHZHZOJOSA-N 0 0 463.829 5.766 50 5 JKBARN CCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@H]1C ZINC000002053018 554011959 /nfs/dbraw/zinc/01/19/59/554011959.db2.gz FVNUNIDBZQIAGI-IBVKSMDESA-N 0 0 471.557 6.298 50 5 JKBARN CCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@@H]1C ZINC000002053019 554011979 /nfs/dbraw/zinc/01/19/79/554011979.db2.gz FVNUNIDBZQIAGI-FNZWTVRRSA-N 0 0 471.557 6.298 50 5 JKBARN Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)c5cccc([N+](=O)[O-])c5)cc4C3=O)cc2)cc1C ZINC000002054667 554012770 /nfs/dbraw/zinc/01/27/70/554012770.db2.gz PGQUKCKTALMEMU-UHFFFAOYSA-N 0 0 492.487 6.036 50 5 JKBARN O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000002054729 554012772 /nfs/dbraw/zinc/01/27/72/554012772.db2.gz IMHJYCNJUBORRY-WQRHYEAKSA-N 0 0 465.805 5.293 50 5 JKBARN CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)c3)nc2c1 ZINC000002064392 554019406 /nfs/dbraw/zinc/01/94/06/554019406.db2.gz WEKNWDFIXINPCR-UHFFFAOYSA-N 0 0 490.541 5.409 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1[N+](=O)[O-] ZINC000002064405 554019450 /nfs/dbraw/zinc/01/94/50/554019450.db2.gz QWQPLYOLCDUQTL-UHFFFAOYSA-N 0 0 482.905 5.192 50 5 JKBARN O=[N+]([O-])c1cccc(-c2nc3ccc(Cc4ccc5nc(-c6cccc([N+](=O)[O-])c6)oc5c4)cc3o2)c1 ZINC000002067069 554020421 /nfs/dbraw/zinc/02/04/21/554020421.db2.gz SBRLJQIPSDZYCX-UHFFFAOYSA-N 0 0 492.447 6.710 50 5 JKBARN CCOc1cccc2c1N(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)c1ssc(=S)c1-2 ZINC000002068783 554021384 /nfs/dbraw/zinc/02/13/84/554021384.db2.gz DNUZBPQARHTSJA-UHFFFAOYSA-N 0 0 458.586 6.408 50 5 JKBARN CCCCCCSc1nnc2c(n1)O[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1-2 ZINC000002073871 554023270 /nfs/dbraw/zinc/02/32/70/554023270.db2.gz CARNTIKNBPASJA-OAQYLSRUSA-N 0 0 481.534 5.351 50 5 JKBARN O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1F ZINC000002075720 554024568 /nfs/dbraw/zinc/02/45/68/554024568.db2.gz TWKXLFQKKMYIMZ-UHFFFAOYSA-N 0 0 453.882 6.430 50 5 JKBARN CCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000002089672 554034034 /nfs/dbraw/zinc/03/40/34/554034034.db2.gz JWOGYITUGWJPEI-UHFFFAOYSA-N 0 0 458.923 6.104 50 5 JKBARN CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3ccc(OC)cc3c(=O)oc2c1C ZINC000002094120 554037889 /nfs/dbraw/zinc/03/78/89/554037889.db2.gz UMVZGBBLXIXTBT-QHCPKHFHSA-N 0 0 489.524 5.264 50 5 biogenic JKBARN O=C(N[C@H](Cc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21)OCc1ccccc1 ZINC000002105631 554046134 /nfs/dbraw/zinc/04/61/34/554046134.db2.gz QSNKKGYNZZKYGH-AREMUKBSSA-N 0 0 493.515 5.389 50 5 biogenic JKBARN Cc1ccc(-c2nn3c(=O)c4c5c(sc4nc3c3ccccc32)C[C@H](C(C)(C)C)CC5)cc1 ZINC000002106649 554046636 /nfs/dbraw/zinc/04/66/36/554046636.db2.gz VCTJHCHXSKNGST-GOSISDBHSA-N 0 0 453.611 6.584 50 5 JKBARN CCCOC(=O)c1c(-c2ccc(CCC)cc2)csc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002110698 554049305 /nfs/dbraw/zinc/04/93/05/554049305.db2.gz DCUABSCAQCFEJZ-UHFFFAOYSA-N 0 0 452.532 6.095 50 5 JKBARN CCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C)c1-c1ccc(C)c(C)c1 ZINC000002110734 554049741 /nfs/dbraw/zinc/04/97/41/554049741.db2.gz VTNGQFGYENYNAQ-UHFFFAOYSA-N 0 0 452.532 6.068 50 5 JKBARN CC(C)(C)c1ccc(OS(=O)(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1 ZINC000002141692 554064138 /nfs/dbraw/zinc/06/41/38/554064138.db2.gz GCWWOLXQSSCNSA-UHFFFAOYSA-N 0 0 461.923 6.106 50 5 JKBARN O=[N+]([O-])c1coc2ccc(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21 ZINC000002142842 554064728 /nfs/dbraw/zinc/06/47/28/554064728.db2.gz LYLMPXMWYZGMIO-UHFFFAOYSA-N 0 0 455.288 5.146 50 5 JKBARN O=C(Oc1cc(S(=O)(=O)c2ccc(Cl)cc2)ccc1[N+](=O)[O-])c1cc2ccccc2s1 ZINC000002151441 554069819 /nfs/dbraw/zinc/06/98/19/554069819.db2.gz BQSZAXKUGHHLOM-UHFFFAOYSA-N 0 0 473.915 5.515 50 5 JKBARN CSc1ccc(NC(=O)Nc2ccccc2Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000002156322 554072583 /nfs/dbraw/zinc/07/25/83/554072583.db2.gz FVXOQJXQVZWNOP-UHFFFAOYSA-N 0 0 456.505 6.020 50 5 JKBARN CCCCCc1ccc(C(=O)Oc2c(Br)cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000002162774 554074852 /nfs/dbraw/zinc/07/48/52/554074852.db2.gz KPKKJUWYSLZORX-UHFFFAOYSA-N 0 0 460.246 6.328 50 5 JKBARN Cc1c(NNc2cc3c(c([N+](=O)[O-])c2C)C(C)(C)CC3(C)C)cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C ZINC000002171741 554076656 /nfs/dbraw/zinc/07/66/56/554076656.db2.gz GASHFJPFYIRMMP-UHFFFAOYSA-N 0 0 494.636 7.477 50 5 JKBARN CC[C@H](C)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\N=C(c3ccccc3)OC2=O)cc1 ZINC000002180144 554079436 /nfs/dbraw/zinc/07/94/36/554079436.db2.gz JBUVWEPPEYAVSP-ZVSYKFGMSA-N 0 0 486.524 5.911 50 5 JKBARN Oc1ccccc1-c1cc(-c2ccc(OCc3ccccc3F)cc2)c2c(ccc3ccccc32)n1 ZINC000002191623 554086585 /nfs/dbraw/zinc/08/65/85/554086585.db2.gz GVQPGOFRSIKLAG-UHFFFAOYSA-N 0 0 471.531 8.146 50 5 JKBARN Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cccc23)cc1[N+](=O)[O-] ZINC000002199075 554090427 /nfs/dbraw/zinc/09/04/27/554090427.db2.gz ZLPJVBKHSAVEHY-UHFFFAOYSA-N 0 0 474.900 6.120 50 5 JKBARN CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000002200188 554090770 /nfs/dbraw/zinc/09/07/70/554090770.db2.gz ZNPGFCVNFQZNJI-QFIPXVFZSA-N 0 0 499.504 5.459 50 5 JKBARN CCc1cc2c(cc1OCc1ccc([N+](=O)[O-])cc1)oc(C)c(-c1ccc3c(c1)OCCO3)c2=O ZINC000002200643 554091056 /nfs/dbraw/zinc/09/10/56/554091056.db2.gz RJXMEJVAJOANDY-UHFFFAOYSA-N 0 0 473.481 5.589 50 5 JKBARN CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000002211217 554095309 /nfs/dbraw/zinc/09/53/09/554095309.db2.gz BRZCPSWHHBBJMM-LJQANCHMSA-N 0 0 496.932 5.154 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(NC(C)=O)cc2)c1=O ZINC000002211267 554095340 /nfs/dbraw/zinc/09/53/40/554095340.db2.gz BJDGFLWMDXBVPS-UHFFFAOYSA-N 0 0 468.561 5.131 50 5 JKBARN Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002212827 554096369 /nfs/dbraw/zinc/09/63/69/554096369.db2.gz SCPQULHOGVVOLR-UHFFFAOYSA-N 0 0 466.906 5.492 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)cc2)c(=O)n1CCc1ccccc1 ZINC000002228250 554104048 /nfs/dbraw/zinc/10/40/48/554104048.db2.gz GYWDZLQFBSZEQO-UHFFFAOYSA-N 0 0 479.971 5.742 50 5 JKBARN Cc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000002237205 554108187 /nfs/dbraw/zinc/10/81/87/554108187.db2.gz WOTGECRIIBEOCZ-OAQYLSRUSA-N 0 0 469.478 5.369 50 5 JKBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(-c2cc(Cl)ccc2Cl)c3=O)cc1C ZINC000002238808 554108704 /nfs/dbraw/zinc/10/87/04/554108704.db2.gz RFPAEKSBDXPLCM-UHFFFAOYSA-N 0 0 486.362 6.196 50 5 JKBARN Cc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2Cl)c3=O)cc1 ZINC000002247322 554112228 /nfs/dbraw/zinc/11/22/28/554112228.db2.gz WTYXNPWIZZMIFC-UHFFFAOYSA-N 0 0 479.971 5.661 50 5 JKBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(Cl)cc2)c3=O)cc1C ZINC000002247968 554112748 /nfs/dbraw/zinc/11/27/48/554112748.db2.gz MSFWTBIPECDLNR-UHFFFAOYSA-N 0 0 479.971 5.911 50 5 JKBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3-c3cc(C)ccc3C)c2=O)cc1 ZINC000002249191 554113500 /nfs/dbraw/zinc/11/35/00/554113500.db2.gz MONYVWLGUPGAAH-UHFFFAOYSA-N 0 0 459.553 5.566 50 5 JKBARN COc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccc(C)cc2)c3=O)cc1Cl ZINC000002249954 554114520 /nfs/dbraw/zinc/11/45/20/554114520.db2.gz FDMWVEQYYJDDTC-UHFFFAOYSA-N 0 0 481.943 5.302 50 5 JKBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2Cl)c3=O)cc1 ZINC000002253303 554116669 /nfs/dbraw/zinc/11/66/69/554116669.db2.gz CFKAWQSGMDNGNX-UHFFFAOYSA-N 0 0 451.917 5.294 50 5 JKBARN COc1ccc(-n2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1Cl ZINC000002253932 554117493 /nfs/dbraw/zinc/11/74/93/554117493.db2.gz XSQJTZWSSDFENT-UHFFFAOYSA-N 0 0 476.836 5.114 50 5 JKBARN CCN(CC)C(=S)Sc1cc(C(F)(F)F)cc([N+](=O)[O-])c1SC(=S)N(CC)CC ZINC000002254523 554117697 /nfs/dbraw/zinc/11/76/97/554117697.db2.gz POHUGTUIAMYJBX-UHFFFAOYSA-N 0 0 485.644 6.051 50 5 JKBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3-c3cccc(Cl)c3)c2=O)cc1 ZINC000002254380 554117741 /nfs/dbraw/zinc/11/77/41/554117741.db2.gz BSBBLRXAAGBXBZ-UHFFFAOYSA-N 0 0 465.944 5.602 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)c(Cl)c3)c2ncn1C1CCCC1 ZINC000002256042 554118580 /nfs/dbraw/zinc/11/85/80/554118580.db2.gz XGIQQEOMMDWKCJ-UHFFFAOYSA-N 0 0 450.329 5.706 50 5 JKBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2Cl)c3=O)cc1 ZINC000002256851 554119422 /nfs/dbraw/zinc/11/94/22/554119422.db2.gz HBBAXUOOXXWLQC-UHFFFAOYSA-N 0 0 465.944 5.602 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c(=O)n1CCc1ccccc1 ZINC000002261884 554122375 /nfs/dbraw/zinc/12/23/75/554122375.db2.gz NFLVFICLFQCBMU-UHFFFAOYSA-N 0 0 489.579 5.156 50 5 JKBARN CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000002265783 554124931 /nfs/dbraw/zinc/12/49/31/554124931.db2.gz ZRNIKNIJSNLHNY-QHCPKHFHSA-N 0 0 459.498 5.337 50 5 JKBARN O=C(c1ccccc1)N1C(=O)c2ccccc2O[C@H]1c1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000002271124 554126807 /nfs/dbraw/zinc/12/68/07/554126807.db2.gz DRYVRSNCHGPEQV-NDEPHWFRSA-N 0 0 480.476 5.548 50 5 JKBARN COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002271764 554127194 /nfs/dbraw/zinc/12/71/94/554127194.db2.gz IQVNPQRYBGPJCT-UHFFFAOYSA-N 0 0 480.614 5.567 50 5 JKBARN O=c1cc(-c2ccccc2)c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2o1 ZINC000002274838 554128522 /nfs/dbraw/zinc/12/85/22/554128522.db2.gz SUDWXNITIONLQR-UHFFFAOYSA-N 0 0 472.331 6.088 50 5 JKBARN O=C(O[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1Cl)c1ccccc1Cl ZINC000002275358 554128542 /nfs/dbraw/zinc/12/85/42/554128542.db2.gz VYQFAMTUTNWIAF-HXUWFJFHSA-N 0 0 491.377 7.159 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c(=O)n1CCCOC ZINC000002293029 554136502 /nfs/dbraw/zinc/13/65/02/554136502.db2.gz AZZIEDHUGRCGSP-UHFFFAOYSA-N 0 0 482.371 5.189 50 5 JKBARN O=C(Nc1cccc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c21)c1ccc([N+](=O)[O-])cc1 ZINC000002294290 554137200 /nfs/dbraw/zinc/13/72/00/554137200.db2.gz NCVMEEVEHUYCCZ-UHFFFAOYSA-N 0 0 456.414 5.161 50 5 JKBARN CCCCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c1=O ZINC000002298339 554138407 /nfs/dbraw/zinc/13/84/07/554138407.db2.gz WVVLOOKYTVJTHF-UHFFFAOYSA-N 0 0 469.589 5.494 50 5 JKBARN O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Cl)cc21)c1ccc([N+](=O)[O-])cc1 ZINC000002302857 554140539 /nfs/dbraw/zinc/14/05/39/554140539.db2.gz ZBJHOVFAKWTCQW-UHFFFAOYSA-N 0 0 481.291 6.157 50 5 JKBARN Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c2nc(C)n(CCc2ccccc2)c3=O)c1 ZINC000002304146 554141044 /nfs/dbraw/zinc/14/10/44/554141044.db2.gz BFMTWGURKQPSIW-UHFFFAOYSA-N 0 0 459.553 5.452 50 5 JKBARN CCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000002308370 554142848 /nfs/dbraw/zinc/14/28/48/554142848.db2.gz QJKDYJZUANXCOI-UHFFFAOYSA-N 0 0 466.372 6.089 50 5 JKBARN CSc1ccccc1NC(=O)CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000002308581 554142911 /nfs/dbraw/zinc/14/29/11/554142911.db2.gz ZLCBPVVSAHEYQY-UHFFFAOYSA-N 0 0 453.476 5.589 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c(=O)n1CCc1ccccc1 ZINC000002308988 554142929 /nfs/dbraw/zinc/14/29/29/554142929.db2.gz LTCZZVCGSDJHMU-UHFFFAOYSA-N 0 0 465.944 5.488 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)cc2)c(=O)n1C1CCCCC1 ZINC000002309253 554143132 /nfs/dbraw/zinc/14/31/32/554143132.db2.gz RIPAZXMCFIRZED-UHFFFAOYSA-N 0 0 457.965 6.005 50 5 JKBARN CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3n2)cc1 ZINC000002313078 554144135 /nfs/dbraw/zinc/14/41/35/554144135.db2.gz YDNWKTNWPHJNFB-UHFFFAOYSA-N 0 0 483.484 5.548 50 5 JKBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n([C@@H](C)c2ccccc2)c3=O)cc1 ZINC000002314360 554144674 /nfs/dbraw/zinc/14/46/74/554144674.db2.gz WEKCDCYLYGCPTH-FQEVSTJZSA-N 0 0 487.607 6.544 50 5 JKBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2ncn([C@H](C)c2ccccc2)c3=O)cc1 ZINC000002314697 554145105 /nfs/dbraw/zinc/14/51/05/554145105.db2.gz VPWXOOVXQXPJQF-HXUWFJFHSA-N 0 0 473.580 6.236 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)c(Cl)c3)c2ncn1Cc1ccco1 ZINC000002318984 554146641 /nfs/dbraw/zinc/14/66/41/554146641.db2.gz UIHIKRRPGXLYIT-UHFFFAOYSA-N 0 0 462.296 5.232 50 5 JKBARN O=C(c1ccccc1)c1ccc(Oc2ccc(-c3nnc(-c4ccccc4)o3)cc2[N+](=O)[O-])cc1 ZINC000002323993 554148394 /nfs/dbraw/zinc/14/83/94/554148394.db2.gz OQMLGCMOIYDDDV-UHFFFAOYSA-N 0 0 463.449 6.335 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)cc1 ZINC000002326865 554149737 /nfs/dbraw/zinc/14/97/37/554149737.db2.gz AJDVRGCBLHVSEL-UHFFFAOYSA-N 0 0 456.911 5.352 50 5 JKBARN C[C@H](c1ccccc1)n1c(-c2ccc(C(C)(C)C)cc2)nc2c(c(=O)c3ccccc3n2C)c1=O ZINC000002330280 554151071 /nfs/dbraw/zinc/15/10/71/554151071.db2.gz YCULRRMPKGELCR-LJQANCHMSA-N 0 0 463.581 5.822 50 5 JKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cccc(OC)c2)c(=O)n1CCc1ccccc1 ZINC000002333362 554152415 /nfs/dbraw/zinc/15/24/15/554152415.db2.gz BTSJYFUEOVOPJD-UHFFFAOYSA-N 0 0 475.552 5.097 50 5 JKBARN O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1Oc1ccc(-c2cnc3ccccc3n2)cc1 ZINC000002333568 554152771 /nfs/dbraw/zinc/15/27/71/554152771.db2.gz UKRMWWXHRORZCY-UHFFFAOYSA-N 0 0 471.476 6.608 50 5 JKBARN COc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000002342659 554156617 /nfs/dbraw/zinc/15/66/17/554156617.db2.gz WITLXZBADUSDOV-NRFANRHFSA-N 0 0 485.477 5.069 50 5 JKBARN CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)COc1ccccc1[N+](=O)[O-] ZINC000002343410 554157184 /nfs/dbraw/zinc/15/71/84/554157184.db2.gz MXBFPGIIWSLLKN-AREMUKBSSA-N 0 0 464.949 6.149 50 5 JKBARN CCCCc1ccc(-n2cc(OC(=O)C(C)C)c3c4nc5ccccc5n4c(C(C)C)nc32)cc1 ZINC000002345873 554158957 /nfs/dbraw/zinc/15/89/57/554158957.db2.gz OULCGHUOMYFAOR-UHFFFAOYSA-N 0 0 468.601 6.854 50 5 JKBARN C[C@H](c1ccccc1)n1cnc2c(c3nc4ccccc4nc3n2-c2cc(Cl)cc(Cl)c2)c1=O ZINC000002348297 554159959 /nfs/dbraw/zinc/15/99/59/554159959.db2.gz WRZYCZIRNPWLHA-OAHLLOKOSA-N 0 0 486.362 6.200 50 5 JKBARN Cc1cccc2c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccc(Cl)cc3)nc12 ZINC000002352339 554162220 /nfs/dbraw/zinc/16/22/20/554162220.db2.gz MRYLKYLRSPJDKE-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN CCCCOCCCn1cc(OC(=O)C(C)C)c2c3nc4ccccc4n3c(C(C)C)nc21 ZINC000002360385 554165683 /nfs/dbraw/zinc/16/56/83/554165683.db2.gz ZPJNLCYLYLORSW-UHFFFAOYSA-N 0 0 450.583 5.729 50 5 JKBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)cc2)c1=O ZINC000002365574 554167436 /nfs/dbraw/zinc/16/74/36/554167436.db2.gz CZVOFJNTELOBLR-UHFFFAOYSA-N 0 0 455.562 5.126 50 5 JKBARN O=C(COC(=O)c1c2ccccc2nc(-c2ccccc2)c1-c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000002371476 554170708 /nfs/dbraw/zinc/17/07/08/554170708.db2.gz BUUKWXIHMVTVGN-UHFFFAOYSA-N 0 0 488.499 6.517 50 5 JKBARN O=C(COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000002378293 554174789 /nfs/dbraw/zinc/17/47/89/554174789.db2.gz DAHVNBNGJBYFQB-UHFFFAOYSA-N 0 0 481.291 6.157 50 5 JKBARN CCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(C(F)(F)F)c2)c1=O ZINC000002410253 554191276 /nfs/dbraw/zinc/19/12/76/554191276.db2.gz VVHHGMNTLWHNMY-UHFFFAOYSA-N 0 0 457.843 5.366 50 5 JKBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(Br)c2)c1=O ZINC000002414529 554194201 /nfs/dbraw/zinc/19/42/01/554194201.db2.gz IYDAEBCASWOHIX-CYBMUJFWSA-N 0 0 462.351 5.326 50 5 JKBARN Cc1ccc(-n2nc(C)c(=O)c(-c3ccc(Cl)cc3)c2NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002432778 554205895 /nfs/dbraw/zinc/20/58/95/554205895.db2.gz SKFWZWMMORKVIR-UHFFFAOYSA-N 0 0 474.904 5.330 50 5 JKBARN Cc1ccc(-n2cc(OC(=O)C(C)C)c3c4nc5ccccc5n4c(C(C)C)nc32)cc1Cl ZINC000002437865 554208395 /nfs/dbraw/zinc/20/83/95/554208395.db2.gz AFFZGJOLSQGBHY-UHFFFAOYSA-N 0 0 460.965 6.473 50 5 JKBARN COc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(Cl)cc2)cc1 ZINC000002448297 554215714 /nfs/dbraw/zinc/21/57/14/554215714.db2.gz YJYQXUMNVNNIFO-UHFFFAOYSA-N 0 0 452.923 5.797 50 5 JKBARN CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c1ccc1c3ccccc3ccc12 ZINC000002510475 554231802 /nfs/dbraw/zinc/23/18/02/554231802.db2.gz NQIFDOAVKSHXGO-UHFFFAOYSA-N 0 0 472.338 6.416 50 5 JKBARN CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2c3ccccc3n(Cc3ccccc3)c12 ZINC000002529501 554232535 /nfs/dbraw/zinc/23/25/35/554232535.db2.gz FYXGVSDXYFZVMJ-UHFFFAOYSA-N 0 0 467.481 5.258 50 5 JKBARN CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c1ccc1ccc3cccnc3c12 ZINC000002544905 554234978 /nfs/dbraw/zinc/23/49/78/554234978.db2.gz SNIBTNKLQPYDFZ-UHFFFAOYSA-N 0 0 473.326 5.811 50 5 JKBARN CC(C)COC(=O)c1ccc2c3cccc4c(C(=O)OCC(C)C)ccc(c5cccc1c52)c43 ZINC000002556938 554236020 /nfs/dbraw/zinc/23/60/20/554236020.db2.gz YLNJGHNUXCVDIX-UHFFFAOYSA-N 0 0 452.550 7.363 50 5 JKBARN O=C1c2cc3oc4ccccc4c4ccccc4oc3cc2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000002592693 554239084 /nfs/dbraw/zinc/23/90/84/554239084.db2.gz WTWPALXILWQNTF-UHFFFAOYSA-N 0 0 473.406 7.276 50 5 JKBARN C[C@H](Sc1ncnc2sc3c(c21)CCC3)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000002617270 554242071 /nfs/dbraw/zinc/24/20/71/554242071.db2.gz KNLZGBZRTXXRQA-NSHDSACASA-N 0 0 483.600 5.331 50 5 JKBARN Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2ccccc2c1=O ZINC000002618343 554242753 /nfs/dbraw/zinc/24/27/53/554242753.db2.gz WKQBYHKFXPHCSW-OAHLLOKOSA-N 0 0 494.960 5.375 50 5 JKBARN C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002623324 554247410 /nfs/dbraw/zinc/24/74/10/554247410.db2.gz MMWLSKOZDOMAND-ZDUSSCGKSA-N 0 0 498.923 5.206 50 5 JKBARN O=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc(OC(F)F)cc1 ZINC000002635604 554256423 /nfs/dbraw/zinc/25/64/23/554256423.db2.gz YIYZPYXXFUMXNR-UHFFFAOYSA-N 0 0 455.442 5.188 50 5 JKBARN O=c1cc(CSc2ncnc3scc(-c4ccccc4)c32)c2c(ccc3ccccc32)o1 ZINC000002637116 554257560 /nfs/dbraw/zinc/25/75/60/554257560.db2.gz SYGDWDURFOOGDS-UHFFFAOYSA-N 0 0 452.560 6.910 50 5 JKBARN C[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002639501 554259066 /nfs/dbraw/zinc/25/90/66/554259066.db2.gz NVBXNVZRGMSHKJ-OAHLLOKOSA-N 0 0 491.960 5.887 50 5 JKBARN O=C(CCCOc1cccc(Br)c1)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000002653163 554269178 /nfs/dbraw/zinc/26/91/78/554269178.db2.gz XNZYBSBQCTVMBH-UHFFFAOYSA-N 0 0 467.315 5.611 50 5 JKBARN O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002657989 554272642 /nfs/dbraw/zinc/27/26/42/554272642.db2.gz YHPLOMOTSDLMPQ-UHFFFAOYSA-N 0 0 467.890 5.320 50 5 JKBARN C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002662224 554275573 /nfs/dbraw/zinc/27/55/73/554275573.db2.gz PRCVBERYWRPZOG-OAHLLOKOSA-N 0 0 494.960 5.126 50 5 JKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Sc1nnc(Nc2ccccc2)s1)c1ccccc1 ZINC000002663057 554276190 /nfs/dbraw/zinc/27/61/90/554276190.db2.gz WCRZZSYFHPGVDV-LJQANCHMSA-N 0 0 497.989 6.315 50 5 JKBARN O=C(N[C@@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000002678493 554280931 /nfs/dbraw/zinc/28/09/31/554280931.db2.gz OHTSSGNAFMDSCC-CQSZACIVSA-N 0 0 456.635 5.152 50 5 JKBARN COc1ccc(C(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2-c2ccccc2)cc1OC ZINC000002718510 554303931 /nfs/dbraw/zinc/30/39/31/554303931.db2.gz MJBPJSOAVALCSO-UHFFFAOYSA-N 0 0 491.525 5.477 50 5 JKBARN CCOc1ccc(CC(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2C(C)(C)C)cc1 ZINC000002718571 554303971 /nfs/dbraw/zinc/30/39/71/554303971.db2.gz KLDMLZCDUKHNTH-UHFFFAOYSA-N 0 0 469.563 5.553 50 5 JKBARN Cc1nn(-c2ccccc2)c(OC(=O)c2ccc3c(c2)OCO3)c1Sc1ccccc1[N+](=O)[O-] ZINC000002718498 554303997 /nfs/dbraw/zinc/30/39/97/554303997.db2.gz SVNQGIKBTYNJHS-UHFFFAOYSA-N 0 0 475.482 5.188 50 5 JKBARN Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1Sc1ccccc1[N+](=O)[O-] ZINC000002718614 554304260 /nfs/dbraw/zinc/30/42/60/554304260.db2.gz RGMUIBOLMHMFJR-UHFFFAOYSA-N 0 0 470.507 5.442 50 5 JKBARN Cc1nn(C(C)(C)C)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1Sc1ccccc1[N+](=O)[O-] ZINC000002718612 554304272 /nfs/dbraw/zinc/30/42/72/554304272.db2.gz BMYFUAQTCWKYEM-UHFFFAOYSA-N 0 0 456.480 5.133 50 5 JKBARN Cc1nn(C(C)(C)C)c(OC(=O)c2ccccc2[N+](=O)[O-])c1Sc1ccccc1[N+](=O)[O-] ZINC000002718610 554304288 /nfs/dbraw/zinc/30/42/88/554304288.db2.gz SANOFKMGBODYKR-UHFFFAOYSA-N 0 0 456.480 5.133 50 5 JKBARN Cc1cc(C)cc(NC(=O)CSc2nc3c4ccccc4[nH]c3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000002720968 554306934 /nfs/dbraw/zinc/30/69/34/554306934.db2.gz UQQBHGWHOWMFHS-UHFFFAOYSA-N 0 0 499.552 5.123 50 5 JKBARN Cc1c(C(=O)OC(C)C)sc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1C(=O)OC(C)C ZINC000002743380 554322709 /nfs/dbraw/zinc/32/27/09/554322709.db2.gz ZPTSEUVQVNHSEL-UHFFFAOYSA-N 0 0 468.915 5.001 50 5 JKBARN Cc1ccc(N2C(=O)c3n[nH]c(-c4ccc(Br)cc4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000002746159 554324058 /nfs/dbraw/zinc/32/40/58/554324058.db2.gz AJUSZRPQASCJCE-QHCPKHFHSA-N 0 0 489.329 5.806 50 5 JKBARN CC[C@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N1c2ccccc2Sc2ccccc21 ZINC000002746275 554324077 /nfs/dbraw/zinc/32/40/77/554324077.db2.gz XDTIZQMOOFWWKN-WMJZSHNHSA-N 0 0 460.511 5.759 50 5 JKBARN Cc1ccc(N2C(=O)c3n[nH]c(-c4ccc(Br)cc4)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000002746459 554324395 /nfs/dbraw/zinc/32/43/95/554324395.db2.gz KMPYDSCNIMFPIX-QHCPKHFHSA-N 0 0 489.329 5.806 50 5 JKBARN O=C1c2ccccc2N[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)N1c1ccc(Br)cc1 ZINC000002747621 554324928 /nfs/dbraw/zinc/32/49/28/554324928.db2.gz MOUVRLVCBMSELA-HSZRJFAPSA-N 0 0 490.313 6.388 50 5 JKBARN CCCCC[C@@H](C)NC(=O)c1ccc(Oc2cc(Oc3cccc(Cl)c3)cc([N+](=O)[O-])c2)cc1 ZINC000002756668 554328482 /nfs/dbraw/zinc/32/84/82/554328482.db2.gz MQPVTPZDQXLYOB-GOSISDBHSA-N 0 0 482.964 7.531 50 5 JKBARN Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002761236 554331836 /nfs/dbraw/zinc/33/18/36/554331836.db2.gz SHGOETIECWCOJF-UHFFFAOYSA-N 0 0 453.713 5.669 50 5 JKBARN CCCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000002761797 554331870 /nfs/dbraw/zinc/33/18/70/554331870.db2.gz UXQCXFYOTDWDCT-UHFFFAOYSA-N 0 0 486.977 6.919 50 5 JKBARN CCCOC(=O)c1c(-c2ccc(CC(C)C)cc2)csc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002765982 554333635 /nfs/dbraw/zinc/33/36/35/554333635.db2.gz FXGPBUQYMPXQPB-UHFFFAOYSA-N 0 0 466.559 6.341 50 5 JKBARN O=C(COC(=O)c1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12)c1cccc([N+](=O)[O-])c1 ZINC000002776135 554339498 /nfs/dbraw/zinc/33/94/98/554339498.db2.gz FRWWUFXLEADIBZ-UHFFFAOYSA-N 0 0 461.433 5.378 50 5 JKBARN O=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1ccc(COc2ccccc2[N+](=O)[O-])o1 ZINC000002785850 554344106 /nfs/dbraw/zinc/34/41/06/554344106.db2.gz BKIOQHNUYROQDV-UHFFFAOYSA-N 0 0 487.440 5.744 50 5 JKBARN CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1[N+](=O)[O-] ZINC000002811348 554360563 /nfs/dbraw/zinc/36/05/63/554360563.db2.gz ZJLUSGUPAPRERE-UHFFFAOYSA-N 0 0 453.907 6.176 50 5 JKBARN COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1 ZINC000002819271 554364239 /nfs/dbraw/zinc/36/42/39/554364239.db2.gz WFMAKOYBBBZJCY-UHFFFAOYSA-N 0 0 494.554 5.196 50 5 JKBARN O=C(NCCc1ccccc1)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000002825475 554365989 /nfs/dbraw/zinc/36/59/89/554365989.db2.gz PQWWVJOEPJGMCR-UHFFFAOYSA-N 0 0 483.977 5.413 50 5 JKBARN O=[N+]([O-])c1ccc(Oc2c(Br)cc(Br)c3cccnc32)c([N+](=O)[O-])c1 ZINC000002831991 554368485 /nfs/dbraw/zinc/36/84/85/554368485.db2.gz AGKJJAYMVHTDJI-UHFFFAOYSA-N 0 0 469.045 5.369 50 5 JKBARN Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)c1 ZINC000002835454 554369468 /nfs/dbraw/zinc/36/94/68/554369468.db2.gz ZRHHEJSTYJWMIT-UHFFFAOYSA-N 0 0 473.558 5.249 50 5 JKBARN CCCc1nc2ccc(Br)cc2c(=O)n1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000002836192 554369789 /nfs/dbraw/zinc/36/97/89/554369789.db2.gz HCIWJYRFDLXLJI-UHFFFAOYSA-N 0 0 456.218 5.028 50 5 JKBARN Cc1cc2sc(NC(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)nc2cc1Cl ZINC000002836475 554369991 /nfs/dbraw/zinc/36/99/91/554369991.db2.gz IPPFEQIFERGWSC-UHFFFAOYSA-N 0 0 472.935 5.553 50 5 JKBARN Cc1nn(-c2ccccc2)c(OC(=O)COc2ccc(F)cc2)c1Sc1ccccc1[N+](=O)[O-] ZINC000002843127 554374379 /nfs/dbraw/zinc/37/43/79/554374379.db2.gz AYFSWCLGQWSTJD-UHFFFAOYSA-N 0 0 479.489 5.364 50 5 JKBARN CC(=O)c1ccc(NC(=O)c2ccc(CSc3nc4ccc([N+](=O)[O-])cc4s3)cc2)cc1 ZINC000002846754 554376373 /nfs/dbraw/zinc/37/63/73/554376373.db2.gz ZGCXSZJOVZTZCS-UHFFFAOYSA-N 0 0 463.540 5.952 50 5 JKBARN O=C(NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(-c2ccccc2)cc1 ZINC000002847983 554377150 /nfs/dbraw/zinc/37/71/50/554377150.db2.gz MGTQUCMDBYEZBW-UHFFFAOYSA-N 0 0 460.540 5.512 50 5 JKBARN O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)c1ccc(Br)cc1 ZINC000002849236 554377741 /nfs/dbraw/zinc/37/77/41/554377741.db2.gz LTKOHVBIHSXJPA-UHFFFAOYSA-N 0 0 495.358 5.580 50 5 JKBARN CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3n2)cc1 ZINC000002851575 554379659 /nfs/dbraw/zinc/37/96/59/554379659.db2.gz NSNFVNOODXQPIQ-UHFFFAOYSA-N 0 0 478.940 5.389 50 5 JKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1 ZINC000002856513 554383123 /nfs/dbraw/zinc/38/31/23/554383123.db2.gz QSVBKORUHWGYQA-MDWZMJQESA-N 0 0 460.540 5.398 50 5 JKBARN Cc1c(NC(=S)NC(=O)C=Cc2cccc([N+](=O)[O-])c2)cccc1-c1nc2cc(Cl)ccc2o1 ZINC000002856365 554383171 /nfs/dbraw/zinc/38/31/71/554383171.db2.gz MADNNFYKTIQPAU-DHZHZOJOSA-N 0 0 492.944 5.891 50 5 JKBARN Cc1cccc(NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2N2CCCCC2)c1 ZINC000002860898 554387647 /nfs/dbraw/zinc/38/76/47/554387647.db2.gz VMLBNQABTCKMOP-UHFFFAOYSA-N 0 0 458.518 5.398 50 5 JKBARN O=[N+]([O-])c1ccc(Oc2cccc(OCc3ccc(S(=O)(=O)Cc4ccccc4)cc3)c2)cc1 ZINC000002862997 554389920 /nfs/dbraw/zinc/38/99/20/554389920.db2.gz AAJUJKJHHSJQFP-UHFFFAOYSA-N 0 0 475.522 5.940 50 5 JKBARN CSc1nnc2c(n1)O[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Br)cc1-2 ZINC000002878653 554400250 /nfs/dbraw/zinc/40/02/50/554400250.db2.gz HEBQAKJFLHRTRW-OAHLLOKOSA-N 0 0 480.731 5.088 50 5 JKBARN CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002880177 554402005 /nfs/dbraw/zinc/40/20/05/554402005.db2.gz GMFZJTANBSDHLT-UHFFFAOYSA-N 0 0 462.531 5.222 50 5 JKBARN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C ZINC000002884870 554405772 /nfs/dbraw/zinc/40/57/72/554405772.db2.gz AHGZYCHENIASMV-UHFFFAOYSA-N 0 0 476.942 5.077 50 5 JKBARN CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)cc1 ZINC000002886184 554406445 /nfs/dbraw/zinc/40/64/45/554406445.db2.gz YWAOAHYXXNIJQN-UHFFFAOYSA-N 0 0 451.910 6.050 50 5 JKBARN O=[N+]([O-])C1=Cc2cc(Br)cc(Br)c2O[C@@H]1c1c(Cl)cccc1Cl ZINC000002893000 554409363 /nfs/dbraw/zinc/40/93/63/554409363.db2.gz AXDNXPQTJHAYKD-HNNXBMFYSA-N 0 0 479.939 6.270 50 5 JKBARN Cc1ccc(-c2sc(NC(=O)c3ccccc3Cl)nc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000002979512 554417288 /nfs/dbraw/zinc/41/72/88/554417288.db2.gz KOHTZBPYSABNQQ-UHFFFAOYSA-N 0 0 463.946 6.908 50 5 JKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)Nc1cccc(C)c1)CC2 ZINC000002980317 554417399 /nfs/dbraw/zinc/41/73/99/554417399.db2.gz KLONZIIKKNBOLR-QHCPKHFHSA-N 0 0 477.517 5.131 50 5 JKBARN O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000002980958 554417564 /nfs/dbraw/zinc/41/75/64/554417564.db2.gz HZTIKKDERSBBAJ-UHFFFAOYSA-N 0 0 462.676 6.616 50 5 JKBARN Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1[N+](=O)[O-] ZINC000002984118 554418852 /nfs/dbraw/zinc/41/88/52/554418852.db2.gz JRTUGPPOPDNIBE-UHFFFAOYSA-N 0 0 462.556 5.615 50 5 JKBARN O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1)c1ccccc1[N+](=O)[O-] ZINC000002985215 554419435 /nfs/dbraw/zinc/41/94/35/554419435.db2.gz VAFOHAKOSLFCDC-UHFFFAOYSA-N 0 0 487.324 5.837 50 5 JKBARN COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000002985723 554420007 /nfs/dbraw/zinc/42/00/07/554420007.db2.gz NOIOWNIDUBHPMC-UHFFFAOYSA-N 0 0 483.358 5.161 50 5 JKBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1[N+](=O)[O-] ZINC000002991009 554420592 /nfs/dbraw/zinc/42/05/92/554420592.db2.gz ROPSBXSCUJZHBU-UHFFFAOYSA-N 0 0 478.555 5.397 50 5 JKBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(I)cc1Cl ZINC000002995586 554421302 /nfs/dbraw/zinc/42/13/02/554421302.db2.gz CHCYDGDFVAKALM-QHHAFSJGSA-N 0 0 463.058 5.158 50 5 JKBARN COc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc4ccccc43)cs2)cc1[N+](=O)[O-] ZINC000002996866 554421903 /nfs/dbraw/zinc/42/19/03/554421903.db2.gz OKAIRAJUYSJDPR-UHFFFAOYSA-N 0 0 464.528 5.007 50 5 JKBARN Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 ZINC000003001701 554422449 /nfs/dbraw/zinc/42/24/49/554422449.db2.gz CAYSBVMYQJJHMA-UHFFFAOYSA-N 0 0 466.837 5.834 50 5 JKBARN O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000003178427 554428607 /nfs/dbraw/zinc/42/86/07/554428607.db2.gz BCHASOFGBQYJHH-UHFFFAOYSA-N 0 0 452.495 6.186 50 5 JKBARN O=[N+]([O-])c1cccc(-c2csc(NP3(=O)C=C(c4ccccc4)OC(c4ccccc4)=C3)n2)c1 ZINC000003182564 554428639 /nfs/dbraw/zinc/42/86/39/554428639.db2.gz CYZVGWPFSRUUFJ-UHFFFAOYSA-N 0 0 487.477 7.436 50 5 JKBARN CCCOP(=O)(OCCC)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003218973 554432180 /nfs/dbraw/zinc/43/21/80/554432180.db2.gz ACEJUUAMVHQIAA-FQEVSTJZSA-N 0 0 454.847 5.723 50 5 JKBARN CCCOP(=O)(OCCC)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003218974 554432254 /nfs/dbraw/zinc/43/22/54/554432254.db2.gz ACEJUUAMVHQIAA-HXUWFJFHSA-N 0 0 454.847 5.723 50 5 JKBARN O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003244286 554436386 /nfs/dbraw/zinc/43/63/86/554436386.db2.gz KXVNMBNZPXNLOJ-UHFFFAOYSA-N 0 0 494.813 5.201 50 5 JKBARN C[C@H](OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003249742 554437170 /nfs/dbraw/zinc/43/71/70/554437170.db2.gz OEXVSJOWLODMSH-VVLLFNJHSA-N 0 0 482.496 5.031 50 5 JKBARN O=C(COC(=O)c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000003255774 554437753 /nfs/dbraw/zinc/43/77/53/554437753.db2.gz BNZCZYBLGIDSAM-UHFFFAOYSA-N 0 0 468.487 5.535 50 5 JKBARN Cc1ccc(-n2c(Cc3cccc4ccccc43)nnc2SCc2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000003260242 554438525 /nfs/dbraw/zinc/43/85/25/554438525.db2.gz IOIKUINPGWQPPA-UHFFFAOYSA-N 0 0 480.593 6.829 50 5 JKBARN O=c1c2ccccc2nc(SCc2ccc(Cl)cc2Cl)n1-c1ccc([N+](=O)[O-])cc1 ZINC000003269385 554439731 /nfs/dbraw/zinc/43/97/31/554439731.db2.gz VAFXMKVBJYGBAP-UHFFFAOYSA-N 0 0 458.326 5.893 50 5 JKBARN Cc1ccc(C)c(-n2c(=O)c3c4c(sc3nc2SCc2cccc([N+](=O)[O-])c2)C[C@@H](C)CC4)c1 ZINC000003268470 554439742 /nfs/dbraw/zinc/43/97/42/554439742.db2.gz AIJNVDNAALGHPT-INIZCTEOSA-N 0 0 491.638 6.389 50 5 JKBARN Cc1ccc(COC(=O)c2ccc(N3C(=O)c4cccc5c([N+](=O)[O-])ccc(c54)C3=O)cc2)cc1 ZINC000003275030 554440888 /nfs/dbraw/zinc/44/08/88/554440888.db2.gz CTXRWBHMOWZUEA-UHFFFAOYSA-N 0 0 466.449 5.214 50 5 JKBARN Cc1ccccc1-n1c(=O)c2c3c(sc2nc1SCc1cccc([N+](=O)[O-])c1)CCCC3 ZINC000003320667 554451003 /nfs/dbraw/zinc/45/10/03/554451003.db2.gz LJVCQJOLVWAGQE-UHFFFAOYSA-N 0 0 463.584 5.835 50 5 JKBARN Cc1cc(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)ccc1[N+](=O)[O-] ZINC000003325822 554451934 /nfs/dbraw/zinc/45/19/34/554451934.db2.gz DUZVRNQRLNPNIL-UHFFFAOYSA-N 0 0 456.907 5.503 50 5 JKBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCc1ccc(COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003334193 554453385 /nfs/dbraw/zinc/45/33/85/554453385.db2.gz YZJWGWVNKWGDSH-KAVGSWPWSA-N 0 0 488.452 5.016 50 5 JKBARN Cc1ccc(-c2csc(NC(=O)c3ccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)n2)cc1 ZINC000003352208 554456988 /nfs/dbraw/zinc/45/69/88/554456988.db2.gz FCWPUNNCQKACEN-UHFFFAOYSA-N 0 0 495.538 5.047 50 5 JKBARN COc1ccccc1N(C(=O)c1cccnc1SC)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000003378870 554460917 /nfs/dbraw/zinc/46/09/17/554460917.db2.gz FYVSKUDBNZACSF-UHFFFAOYSA-N 0 0 478.555 5.822 50 5 JKBARN Cc1ccc(-n2c(Sc3ccc(Br)cc3[N+](=O)[O-])nnc2-c2ccccc2)cc1C ZINC000003416953 554462543 /nfs/dbraw/zinc/46/25/43/554462543.db2.gz ICLOPSDUPNLPEV-UHFFFAOYSA-N 0 0 481.375 6.373 50 5 JKBARN COc1ccc(CN2C(=O)c3ccccc3/C(=C/c3ccc(C(C)C)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000003503825 554465953 /nfs/dbraw/zinc/46/59/53/554465953.db2.gz PLFWOUKYDYSBTO-OYKKKHCWSA-N 0 0 456.498 5.450 50 5 JKBARN Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])c(C)c4)cc3)oc2c(C)c1 ZINC000004090471 554473182 /nfs/dbraw/zinc/47/31/82/554473182.db2.gz GKDYASCFLSQSCB-UHFFFAOYSA-N 0 0 460.515 5.455 50 5 JKBARN O=c1c2ccc(-c3ncc(-c4ccccc4)o3)c3cccc(c4nc5cccc6cccc(c65)n14)c32 ZINC000004422467 554477416 /nfs/dbraw/zinc/47/74/16/554477416.db2.gz OYCMCIRWGWKGDQ-UHFFFAOYSA-N 0 0 463.496 7.067 50 5 JKBARN CCOC(=O)c1c(C)n(Cc2ccccc2)c2c1c1cc(Br)ccc1c1nnc(N)nc21 ZINC000004473379 554477735 /nfs/dbraw/zinc/47/77/35/554477735.db2.gz FKXMGIOJULRDFS-UHFFFAOYSA-N 0 0 490.361 5.011 50 5 JKBARN O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2-c2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 ZINC000006143779 554509098 /nfs/dbraw/zinc/50/90/98/554509098.db2.gz SYPACAIKVICVIZ-UHFFFAOYSA-N 0 0 481.255 5.759 50 5 JKBARN O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2-c2ccc(F)c(Cl)c2)cc([N+](=O)[O-])c1 ZINC000006143780 554509101 /nfs/dbraw/zinc/50/91/01/554509101.db2.gz AXNZLZBODPOBOI-UHFFFAOYSA-N 0 0 464.800 5.245 50 5 JKBARN O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2-c2ccc(Br)cc2)cc([N+](=O)[O-])c1 ZINC000006143804 554509591 /nfs/dbraw/zinc/50/95/91/554509591.db2.gz PKNFWODRHBZJRF-UHFFFAOYSA-N 0 0 491.261 5.215 50 5 JKBARN CCOCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(C)c(Cl)c2)c1=O ZINC000006150794 554512098 /nfs/dbraw/zinc/51/20/98/554512098.db2.gz WWGMUGIQQCODKL-UHFFFAOYSA-N 0 0 475.980 5.234 50 5 JKBARN CCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)C[C@H]1C ZINC000006471761 554543343 /nfs/dbraw/zinc/54/33/43/554543343.db2.gz NCHNEVSGMLXTGB-JIPXPUAJSA-N 0 0 485.584 6.688 50 5 JKBARN CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c4ccccc4ccc23)cc1 ZINC000006601137 554555940 /nfs/dbraw/zinc/55/59/40/554555940.db2.gz UKAMOKGEJXJKRA-UHFFFAOYSA-N 0 0 465.578 6.580 50 5 JKBARN CN1c2ccc([N+](=O)[O-])cc2N(C)[C@]1(C)c1ccc([C@]2(C)N(C)c3ccc([N+](=O)[O-])cc3N2C)cc1 ZINC000008398576 554573598 /nfs/dbraw/zinc/57/35/98/554573598.db2.gz MXKRSFFNSOGPGH-CLJLJLNGSA-N 0 0 488.548 5.021 50 5 JKBARN Cc1c([C@@H](Nc2ccc3ccccc3c2)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000008403725 554576752 /nfs/dbraw/zinc/57/67/52/554576752.db2.gz SXUOFFFTPBJLMN-MHZLTWQESA-N 0 0 464.525 5.747 50 5 JKBARN O=C(c1ccccc1)N1C[C@@H](COc2ccccc2)O[C@H](c2c3ccccc3cc3ccccc32)O1 ZINC000008426754 554582035 /nfs/dbraw/zinc/58/20/35/554582035.db2.gz HIMULLSYBMRHCC-HVNZXBJASA-N 0 0 475.544 6.543 50 5 JKBARN Cc1cccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)c1 ZINC000008430749 554583922 /nfs/dbraw/zinc/58/39/22/554583922.db2.gz GXIGJFDXIUTGKO-UHFFFAOYSA-N 0 0 452.514 5.081 50 5 JKBARN O=c1c2ccccc2nc(/C=C/c2cn(Cc3ccccc3)c3ccccc23)n1-c1ccc([N+](=O)[O-])cc1 ZINC000008431839 554585066 /nfs/dbraw/zinc/58/50/66/554585066.db2.gz HPIRKNYNOGTJNZ-XMHGGMMESA-N 0 0 498.542 6.467 50 5 JKBARN Cc1ccccc1-c1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2n1 ZINC000008431837 554585081 /nfs/dbraw/zinc/58/50/81/554585081.db2.gz WVZXFAPZXQCCDD-UHFFFAOYSA-N 0 0 452.514 5.081 50 5 JKBARN O=C(CSc1nnc(-c2cccnc2)o1)N(Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000008435603 554587633 /nfs/dbraw/zinc/58/76/33/554587633.db2.gz JJYOUWFFAVEJOU-UHFFFAOYSA-N 0 0 481.921 5.019 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)c1 ZINC000008439917 554590788 /nfs/dbraw/zinc/59/07/88/554590788.db2.gz WHJXGTMGKLRQCC-PXNSSMCTSA-N 0 0 456.321 5.661 50 5 JKBARN CCCC(=O)N1c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2[C@@](C)(c2ccccc2)CC1(C)C ZINC000008442379 554591932 /nfs/dbraw/zinc/59/19/32/554591932.db2.gz WZNKBTUTUOLDTB-GDLZYMKVSA-N 0 0 485.584 6.469 50 5 JKBARN Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)c1cc(I)ccc1Cl ZINC000008443232 554592990 /nfs/dbraw/zinc/59/29/90/554592990.db2.gz XAFBYSJUMABWCJ-UHFFFAOYSA-N 0 0 451.047 5.067 50 5 JKBARN CCCCCC1CCC(c2ccc(-c3ccc(C4CCC(CC)CC4)cn3)cc2[N+](=O)[O-])CC1 ZINC000008453667 554599227 /nfs/dbraw/zinc/59/92/27/554599227.db2.gz XMKNJJUDPOZALD-UHFFFAOYSA-N 0 0 462.678 9.195 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)n1 ZINC000008455604 554599912 /nfs/dbraw/zinc/59/99/12/554599912.db2.gz ISUVVAXPXKUSAN-ABPFDORLSA-N 0 0 491.498 5.526 50 5 JKBARN COc1cc(OC)c(OC)cc1/C=C/c1nc2cc3ccccc3cc2c(=O)n1-c1ccc(Cl)cc1 ZINC000008583174 554601093 /nfs/dbraw/zinc/60/10/93/554601093.db2.gz ORQTVQOMBQTOBA-MDWZMJQESA-N 0 0 498.966 6.389 50 5 JKBARN COc1ccc([C@H]2Oc3ccc([N+](=O)[O-])cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC ZINC000008739024 554640661 /nfs/dbraw/zinc/64/06/61/554640661.db2.gz QICAGNBWMHRRCN-GBXCKJPGSA-N 0 0 465.893 5.508 50 5 JKBARN Brc1ccc(-c2nc3c([nH]2)c2ccccc2c2ccc(I)cc32)cc1 ZINC000008744256 554647447 /nfs/dbraw/zinc/64/74/47/554647447.db2.gz MRBCFRBGUHTKQD-UHFFFAOYSA-N 0 0 499.149 6.903 50 5 JKBARN Cc1cc(Br)c(C(C)C)c(Br)c1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000008762508 554662129 /nfs/dbraw/zinc/66/21/29/554662129.db2.gz CGXAAYJEWUDWAZ-UHFFFAOYSA-N 0 0 457.118 5.771 50 5 JKBARN Cc1ccc(Sc2ccc(COC(=O)Nc3ccc(Cl)c(Cl)c3)cc2[N+](=O)[O-])cc1 ZINC000008762951 554662795 /nfs/dbraw/zinc/66/27/95/554662795.db2.gz AMGLYRNZAAGRAI-UHFFFAOYSA-N 0 0 463.342 7.110 50 5 JKBARN O=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000008763949 554664472 /nfs/dbraw/zinc/66/44/72/554664472.db2.gz XXYLBVRBVPCPSD-UHFFFAOYSA-N 0 0 462.465 6.250 50 5 JKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000008765786 554666494 /nfs/dbraw/zinc/66/64/94/554666494.db2.gz SIUOTZZJCUWVNF-UHFFFAOYSA-N 0 0 492.509 5.196 50 5 JKBARN O=C(COc1ccccc1)Oc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000008767452 554668021 /nfs/dbraw/zinc/66/80/21/554668021.db2.gz MATMYRNGBOBTKO-UHFFFAOYSA-N 0 0 461.257 5.138 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc([N+](=O)[O-])ccc2O[C@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000008767710 554668424 /nfs/dbraw/zinc/66/84/24/554668424.db2.gz KOFZBBMMJRCZTQ-HOFKKMOUSA-N 0 0 473.529 5.978 50 5 JKBARN C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)Nc1nc2ccccc2s1 ZINC000008792261 554685548 /nfs/dbraw/zinc/68/55/48/554685548.db2.gz FHTOJZHCHPTVJF-HNNXBMFYSA-N 0 0 490.544 5.608 50 5 biogenic JKBARN CCOc1c(OC)cccc1-c1cnc2c3c1c1ccccc1n3c(=O)c1c2ccc(OC)c1OC ZINC000008792235 554685553 /nfs/dbraw/zinc/68/55/53/554685553.db2.gz PKLKTJPTZIJFDG-UHFFFAOYSA-N 0 0 480.520 5.683 50 5 biogenic JKBARN COc1ccc2c3nccc4c5cc(OCc6cccc(Cl)c6)ccc5n(c43)c(=O)c2c1OC ZINC000008792395 554685772 /nfs/dbraw/zinc/68/57/72/554685772.db2.gz AQXXVNBUTWJQMG-UHFFFAOYSA-N 0 0 470.912 5.842 50 5 biogenic JKBARN COc1ccccc1Nc1c(C(=O)Nc2ccc(C)c(Cl)c2)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008809816 554688984 /nfs/dbraw/zinc/68/89/84/554688984.db2.gz IRBSPYRTTMMTRK-UHFFFAOYSA-N 0 0 456.842 5.469 50 5 JKBARN Cc1ccc(-c2csc(N3CCN(c4ccc([N+](=O)[O-])c(NCCc5ccccc5)c4)CC3)n2)cc1 ZINC000008815914 554697613 /nfs/dbraw/zinc/69/76/13/554697613.db2.gz XONGFCRANUGADI-UHFFFAOYSA-N 0 0 499.640 6.008 50 5 JKBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCOc4ccc(Cl)cc4)c3)CC2)cc1 ZINC000008816326 554698307 /nfs/dbraw/zinc/69/83/07/554698307.db2.gz XYLYFDAOPSVCJP-UHFFFAOYSA-N 0 0 494.979 5.010 50 5 JKBARN CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCc5ccccc5C4)c3)CC2)cc1 ZINC000008817532 554700352 /nfs/dbraw/zinc/70/03/52/554700352.db2.gz UUOADLCLXZCBPK-UHFFFAOYSA-N 0 0 484.600 5.243 50 5 JKBARN CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 ZINC000008818212 554701965 /nfs/dbraw/zinc/70/19/65/554701965.db2.gz OBZVDUIVZZESDI-UHFFFAOYSA-N 0 0 464.518 5.181 50 5 JKBARN Cc1ccc(S(=O)(=O)Nc2cccc(-c3csc(-c4ccccc4)n3)c2)cc1[N+](=O)[O-] ZINC000008833862 554731416 /nfs/dbraw/zinc/73/14/16/554731416.db2.gz FHQXZEPWEMBEJC-UHFFFAOYSA-N 0 0 451.529 5.495 50 5 JKBARN CCOCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2CCC2=CCCCC2)c1=O ZINC000008836049 554735577 /nfs/dbraw/zinc/73/55/77/554735577.db2.gz QAJYSRVFDNYFLS-UHFFFAOYSA-N 0 0 459.594 5.174 50 5 JKBARN COc1cc(OC)c(-n2c(-c3cccc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1Cl ZINC000008836490 554736316 /nfs/dbraw/zinc/73/63/16/554736316.db2.gz SASGETOFCYZAFH-UHFFFAOYSA-N 0 0 461.865 5.215 50 5 JKBARN O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2Cl)cc([N+](=O)[O-])c1 ZINC000008836468 554736361 /nfs/dbraw/zinc/73/63/61/554736361.db2.gz LIXPVXNFRHWLDZ-UHFFFAOYSA-N 0 0 460.837 5.165 50 5 JKBARN CCOc1cc(-c2c3c(nc4ccc5ccccc5c42)CC[C@H](C)C3)cc(Br)c1O ZINC000008846642 554745525 /nfs/dbraw/zinc/74/55/25/554745525.db2.gz ABRCDYSHPWLCIS-HNNXBMFYSA-N 0 0 462.387 7.047 50 5 JKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)cc2)c(=O)n1Cc1ccc(Cl)cc1 ZINC000008871113 554766149 /nfs/dbraw/zinc/76/61/49/554766149.db2.gz NQOWFYJBTGZEEY-UHFFFAOYSA-N 0 0 486.362 5.947 50 5 JKBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000008871978 554768126 /nfs/dbraw/zinc/76/81/26/554768126.db2.gz XAQDNMBZTSMEBU-GFCCVEGCSA-N 0 0 452.345 5.870 50 5 JKBARN O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000008872264 554768596 /nfs/dbraw/zinc/76/85/96/554768596.db2.gz SFIQAUQEELPSSW-UHFFFAOYSA-N 0 0 463.902 5.855 50 5 JKBARN C[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c2)N3)C1 ZINC000008874894 554770696 /nfs/dbraw/zinc/77/06/96/554770696.db2.gz GIERNEQTXVUWNK-LAJNKCICSA-N 0 0 480.502 5.336 50 5 JKBARN Cc1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)c([N+](=O)[O-])cc1C ZINC000008883917 554778430 /nfs/dbraw/zinc/77/84/30/554778430.db2.gz IBWQWOVFAGQHQJ-UHFFFAOYSA-N 0 0 491.548 5.388 50 5 JKBARN O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1)c1ccccc1[N+](=O)[O-] ZINC000008892440 554780618 /nfs/dbraw/zinc/78/06/18/554780618.db2.gz WJQDDQVEJHZULW-UHFFFAOYSA-N 0 0 470.451 5.193 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nc3nc4ccccc4nc3n2-c2cccc(I)c2)cc1 ZINC000008913978 554807049 /nfs/dbraw/zinc/80/70/49/554807049.db2.gz HEULZNJIXBZRET-UHFFFAOYSA-N 0 0 493.264 5.149 50 5 JKBARN COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC2CCCCC2)cc1 ZINC000008915607 554809613 /nfs/dbraw/zinc/80/96/13/554809613.db2.gz WQHUVIVIUNTOIF-ULJHMMPZSA-N 0 0 489.528 5.083 50 5 JKBARN O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000008916720 554811161 /nfs/dbraw/zinc/81/11/61/554811161.db2.gz PNELLSSBLWAVLX-UHFFFAOYSA-N 0 0 487.324 5.837 50 5 JKBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc([N+](=O)[O-])cc4C)o2)N3)C1 ZINC000008921697 554818648 /nfs/dbraw/zinc/81/86/48/554818648.db2.gz UDXLITNQHGEUHW-HXUWFJFHSA-N 0 0 482.518 5.168 50 5 JKBARN O=C(NCCSc1c2ccccc2[nH]c1-c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 ZINC000008924259 554821558 /nfs/dbraw/zinc/82/15/58/554821558.db2.gz CUXVOCGMSDJUGD-UHFFFAOYSA-N 0 0 496.386 6.028 50 5 JKBARN CC1(C)c2ccccc2N(CC(=O)Nc2ccccc2[N+](=O)[O-])[C@]12C=Cc1c(ccc3ccccc31)O2 ZINC000008926092 554822322 /nfs/dbraw/zinc/82/23/22/554822322.db2.gz KITAEGMFMGUEIO-PMERELPUSA-N 0 0 491.547 6.286 50 5 JKBARN CC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc2)C[C@@H]1C ZINC000008926064 554822393 /nfs/dbraw/zinc/82/23/93/554822393.db2.gz UVEFOPZRKZZFEY-FYSMJZIKSA-N 0 0 474.473 5.036 50 5 JKBARN CC(C)CCN1c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2OCC(C)(C)C1=O ZINC000008959300 554837206 /nfs/dbraw/zinc/83/72/06/554837206.db2.gz CEWCIIQFWQSNOL-UHFFFAOYSA-N 0 0 459.930 5.298 50 5 JKBARN Cc1cc(N2C(=O)c3oc4c(Cl)cc(Cl)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000008969882 554843618 /nfs/dbraw/zinc/84/36/18/554843618.db2.gz LJGHXTRSZYJMNR-QGZVFWFLSA-N 0 0 472.240 5.054 50 5 JKBARN COc1ccc([C@H]2C3=C(N=C4SC=C(c5ccc([N+](=O)[O-])cc5)N42)c2ccccc2CC3)cc1 ZINC000008970878 554843714 /nfs/dbraw/zinc/84/37/14/554843714.db2.gz JFDNFXWJCRKMLA-SANMLTNESA-N 0 0 467.550 6.419 50 5 JKBARN O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008985865 554849061 /nfs/dbraw/zinc/84/90/61/554849061.db2.gz LGIUSDPLTFBASP-QHHAFSJGSA-N 0 0 474.266 5.282 50 5 JKBARN O=[N+]([O-])c1ccc(COc2ccc(-c3onc(C(F)(F)F)c3-c3ccccc3)c(O)c2)cc1 ZINC000008994289 554854401 /nfs/dbraw/zinc/85/44/01/554854401.db2.gz GBFSVPWBORNWGG-UHFFFAOYSA-N 0 0 456.376 6.220 50 5 JKBARN CC1CCN(CCNc2cc3oc4ccccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1 ZINC000009012962 554864811 /nfs/dbraw/zinc/86/48/11/554864811.db2.gz XOHSBBNHBPOZRA-UHFFFAOYSA-N 0 0 453.542 5.085 50 5 JKBARN COc1ccc([C@@H](Nc2ccc([N+](=O)[O-])cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 ZINC000009034183 554868735 /nfs/dbraw/zinc/86/87/35/554868735.db2.gz VSBLGSOQGRXXQX-SANMLTNESA-N 0 0 490.452 7.065 50 5 JKBARN O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 ZINC000009044283 554870058 /nfs/dbraw/zinc/87/00/58/554870058.db2.gz VXLOLVJWRWBFPR-MDWZMJQESA-N 0 0 490.991 5.265 50 5 JKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 ZINC000009057248 554876564 /nfs/dbraw/zinc/87/65/64/554876564.db2.gz LBYINOQZSAXNKO-AGHRXRTDSA-N 0 0 471.944 6.685 50 5 JKBARN COc1ccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Br)cc3)C2)cc1 ZINC000009069430 554885975 /nfs/dbraw/zinc/88/59/75/554885975.db2.gz ZKAFWPFYETZWAH-JOCHJYFZSA-N 0 0 480.318 5.357 50 5 JKBARN COc1ccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Br)cc3)C2)cc1 ZINC000009069426 554886030 /nfs/dbraw/zinc/88/60/30/554886030.db2.gz ZKAFWPFYETZWAH-QFIPXVFZSA-N 0 0 480.318 5.357 50 5 JKBARN O=[N+]([O-])c1cc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc32)ccc1N1CCOCC1 ZINC000009076033 554887188 /nfs/dbraw/zinc/88/71/88/554887188.db2.gz YEPTVQWGJFIVOC-UHFFFAOYSA-N 0 0 496.354 6.092 50 5 JKBARN Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)sc2nc3c(c(-c4ccc(Cl)cc4)c12)CCC3 ZINC000009087883 554889727 /nfs/dbraw/zinc/88/97/27/554889727.db2.gz FMZBTVJCXYPTGR-UHFFFAOYSA-N 0 0 464.934 5.848 50 5 JKBARN Cc1cc(C(=O)Nc2ccc(-c3nc4cc(C(=O)c5ccccc5)ccc4[nH]3)cc2)ccc1[N+](=O)[O-] ZINC000009113429 554900648 /nfs/dbraw/zinc/90/06/48/554900648.db2.gz QBDLVBKREXNSNO-UHFFFAOYSA-N 0 0 476.492 5.930 50 5 JKBARN CCCC(=O)Oc1cn(-c2cccc(C(=O)OCC)c2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009124012 554914642 /nfs/dbraw/zinc/91/46/42/554914642.db2.gz ISZZNQKNDLVVKE-UHFFFAOYSA-N 0 0 484.556 5.661 50 5 JKBARN CC(C)CC(=O)Oc1cn(Cc2ccc3c(c2)OCO3)c2nc(CC(C)C)n3c4ccccc4nc3c12 ZINC000009124142 554915022 /nfs/dbraw/zinc/91/50/22/554915022.db2.gz BBXHBGYIGHZRIA-UHFFFAOYSA-N 0 0 498.583 5.764 50 5 JKBARN CC(C)CC(=O)Oc1cn(Cc2cccs2)c2nc(CC(C)C)n3c4ccccc4nc3c12 ZINC000009124105 554915032 /nfs/dbraw/zinc/91/50/32/554915032.db2.gz CKPYZVUMPGEGEA-UHFFFAOYSA-N 0 0 460.603 6.097 50 5 JKBARN CCCCCC(=O)Oc1cn(-c2ccc(F)cc2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009124195 554915247 /nfs/dbraw/zinc/91/52/47/554915247.db2.gz KYNAMZAXEJGMJI-UHFFFAOYSA-N 0 0 486.591 7.184 50 5 JKBARN CC(C)C(=O)Oc1cn(-c2cccc(Br)c2)c2nc(C(C)C)n3c4ccccc4nc3c12 ZINC000009124441 554915489 /nfs/dbraw/zinc/91/54/89/554915489.db2.gz GHRUMLKSCNAAFP-UHFFFAOYSA-N 0 0 491.389 6.274 50 5 JKBARN Cc1ccc(NC(=O)[C@@H](Sc2nnc(C3CC3)n2Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009127382 554922375 /nfs/dbraw/zinc/92/23/75/554922375.db2.gz GTZKAWBIPUBBIE-DEOSSOPVSA-N 0 0 499.596 5.893 50 5 JKBARN Cc1cc(C)cc(-n2c(-c3ccc(C(C)(C)C)cc3)nc3c(c(=O)c4ccccc4n3C)c2=O)c1 ZINC000009128892 554926130 /nfs/dbraw/zinc/92/61/30/554926130.db2.gz XNNCRIQYHVVOFE-UHFFFAOYSA-N 0 0 463.581 5.819 50 5 JKBARN Cc1nc(N2CCCCC2)sc1C(=O)c1ccc(Oc2ccc(-c3nnco3)cc2)c([N+](=O)[O-])c1 ZINC000009129479 554927813 /nfs/dbraw/zinc/92/78/13/554927813.db2.gz YKDMVMOXGMXKIW-UHFFFAOYSA-N 0 0 491.529 5.423 50 5 JKBARN CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(Cl)cc1Cl ZINC000009138375 554933671 /nfs/dbraw/zinc/93/36/71/554933671.db2.gz MNTLLOWOOFRZBH-UHFFFAOYSA-N 0 0 494.356 5.369 50 5 JKBARN Cc1cc(C(=O)O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)c(C)o1 ZINC000009138800 554934053 /nfs/dbraw/zinc/93/40/53/554934053.db2.gz BYOKMIIIUVLCRR-LJQANCHMSA-N 0 0 473.279 5.104 50 5 JKBARN O=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1cccc2c(Br)cccc12 ZINC000009142317 554935450 /nfs/dbraw/zinc/93/54/50/554935450.db2.gz PMMCCPABLOCMRP-UHFFFAOYSA-N 0 0 464.728 5.291 50 5 JKBARN COC(=O)c1ccc(Oc2c(C)[nH]nc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)cc1 ZINC000009160525 554949758 /nfs/dbraw/zinc/94/97/58/554949758.db2.gz CWFYVANULOWZOJ-UHFFFAOYSA-N 0 0 475.457 5.157 50 5 JKBARN CCN1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000009190345 554962242 /nfs/dbraw/zinc/96/22/42/554962242.db2.gz HQOGESZKHXGIEI-ACCUITESSA-N 0 0 480.952 5.302 50 5 JKBARN CC[C@@H](C)n1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(Cl)ccc2Cl)c1=O ZINC000009192511 554965638 /nfs/dbraw/zinc/96/56/38/554965638.db2.gz LEIZLZIFLQTXJU-GFCCVEGCSA-N 0 0 452.345 5.870 50 5 JKBARN Cc1ccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000009202712 554973216 /nfs/dbraw/zinc/97/32/16/554973216.db2.gz NRGJJKWQVMSLEF-UHFFFAOYSA-N 0 0 476.485 5.230 50 5 JKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(OC)cc(OC)c2)c1=O ZINC000009209496 554978591 /nfs/dbraw/zinc/97/85/91/554978591.db2.gz GMEPUQPKEOMWMD-UHFFFAOYSA-N 0 0 471.561 5.190 50 5 JKBARN CCOc1ccccc1Oc1c(C)[nH]nc1-c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1O ZINC000009210757 554980474 /nfs/dbraw/zinc/98/04/74/554980474.db2.gz AYNSSMYDXRUCQL-UHFFFAOYSA-N 0 0 461.474 5.769 50 5 JKBARN O=C(c1cccs1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009216541 554984792 /nfs/dbraw/zinc/98/47/92/554984792.db2.gz IXAACJQPADAAQK-GOSISDBHSA-N 0 0 456.321 5.410 50 5 JKBARN COc1cc(-c2n[nH]c(-c3ccc([N+](=O)[O-])cc3)c2-c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000009224091 554995047 /nfs/dbraw/zinc/99/50/47/554995047.db2.gz FRZDLWOTFMYIPF-UHFFFAOYSA-N 0 0 471.473 5.221 50 5 JKBARN COc1cc2sc(NC(=O)c3sc4c(cccc4[N+](=O)[O-])c3Cl)nc2cc1Cl ZINC000009226492 554999277 /nfs/dbraw/zinc/99/92/77/554999277.db2.gz XVSWWQNDGQPKCO-UHFFFAOYSA-N 0 0 454.316 5.987 50 5 JKBARN O=C1S/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000009232819 555005303 /nfs/dbraw/zinc/00/53/03/555005303.db2.gz IQAYNKCSYRPAKT-LPYMAVHISA-N 0 0 491.481 5.319 50 5 JKBARN COc1ccc(C(=O)Oc2cc3oc4cc(C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)cc1 ZINC000009233074 555005525 /nfs/dbraw/zinc/00/55/25/555005525.db2.gz VSHOGPIAEOLOKU-UHFFFAOYSA-N 0 0 477.472 5.477 50 5 JKBARN COc1ccc(C(=O)Oc2ccc(/C=C3\SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1 ZINC000009233006 555005545 /nfs/dbraw/zinc/00/55/45/555005545.db2.gz ARQXZLCSJSKLNP-HMAPJEAMSA-N 0 0 490.493 5.059 50 5 JKBARN CCCCOCCCn1cc(OC(=O)CCC)c2c3nc4ccccc4n3c(CCC)nc21 ZINC000009233963 555007206 /nfs/dbraw/zinc/00/72/06/555007206.db2.gz NPWYHIWTNMENLD-UHFFFAOYSA-N 0 0 450.583 5.702 50 5 JKBARN COc1ccc(C(=O)Oc2cc3oc4ccccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)cc1 ZINC000009234720 555008601 /nfs/dbraw/zinc/00/86/01/555008601.db2.gz NIULFTDLANXXMG-UHFFFAOYSA-N 0 0 463.445 5.169 50 5 JKBARN CC(C)C(=O)Oc1cn(Cc2ccc(Cl)cc2)c2nc(C(C)C)n3c4ccccc4nc3c12 ZINC000009242697 555017416 /nfs/dbraw/zinc/01/74/16/555017416.db2.gz ISFRBMMBYGKSDA-UHFFFAOYSA-N 0 0 460.965 6.224 50 5 JKBARN CCCCCC(=O)Oc1cn(CCC(C)C)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009243350 555018274 /nfs/dbraw/zinc/01/82/74/555018274.db2.gz FLISXUIZXJRRFY-UHFFFAOYSA-N 0 0 462.638 7.102 50 5 JKBARN CCCCC(=O)Oc1cn(-c2ccc(Cl)cc2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009243378 555018282 /nfs/dbraw/zinc/01/82/82/555018282.db2.gz GCAXHSUWNLTPKR-UHFFFAOYSA-N 0 0 474.992 6.918 50 5 JKBARN CC(C)C(=O)Oc1cn(-c2ccc3c(c2)OCCO3)c2nc(C(C)C)n3c4ccccc4nc3c12 ZINC000009243439 555018504 /nfs/dbraw/zinc/01/85/04/555018504.db2.gz USYJGBYSMAIXLY-UHFFFAOYSA-N 0 0 470.529 5.282 50 5 JKBARN O=[N+]([O-])c1cccc(/C=C/c2nc3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)c1 ZINC000009245795 555022181 /nfs/dbraw/zinc/02/21/81/555022181.db2.gz CTCSRDWNHZBQJC-VAWYXSNFSA-N 0 0 461.403 6.066 50 5 JKBARN Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)c1 ZINC000009252459 555027157 /nfs/dbraw/zinc/02/71/57/555027157.db2.gz VFOVDEVMVRKFSL-UHFFFAOYSA-N 0 0 465.918 6.276 50 5 JKBARN COc1cc(NC(=O)Cn2c3ccccc3nc2SCc2ccccc2)c(C)cc1[N+](=O)[O-] ZINC000009255102 555031307 /nfs/dbraw/zinc/03/13/07/555031307.db2.gz YOWDWLVBTJRCBL-UHFFFAOYSA-N 0 0 462.531 5.193 50 5 JKBARN CCc1cc2c(ncnc2S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)s1 ZINC000009284605 555058179 /nfs/dbraw/zinc/05/81/79/555058179.db2.gz YUOJFJHTJGKRNL-VIFPVBQESA-N 0 0 456.471 5.300 50 5 JKBARN COc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)cc2)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ncnn21 ZINC000009289051 555063119 /nfs/dbraw/zinc/06/31/19/555063119.db2.gz RSPBVFAWBFJCEW-YADHBBJMSA-N 0 0 489.919 5.230 50 5 JKBARN CCCCC(=O)Oc1cn(-c2ccc(C)cc2)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009291634 555066015 /nfs/dbraw/zinc/06/60/15/555066015.db2.gz UPWPBHKVOYEVMW-UHFFFAOYSA-N 0 0 454.574 6.573 50 5 JKBARN CCCCC(=O)Oc1cn(Cc2ccc3c(c2)OCO3)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009293018 555068098 /nfs/dbraw/zinc/06/80/98/555068098.db2.gz JJIHLXVLQVLGTN-UHFFFAOYSA-N 0 0 498.583 6.052 50 5 JKBARN COc1ccccc1Cn1cc(OC(=O)C(C)C)c2c3nc4ccccc4n3c(C(C)C)nc21 ZINC000009293066 555068120 /nfs/dbraw/zinc/06/81/20/555068120.db2.gz FSWCFPMHWASSSI-UHFFFAOYSA-N 0 0 456.546 5.579 50 5 JKBARN CCCC(=O)Oc1cn(Cc2ccc(OC)cc2OC)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009293069 555068131 /nfs/dbraw/zinc/06/81/31/555068131.db2.gz RMCBKCFFJUKBJM-UHFFFAOYSA-N 0 0 486.572 5.561 50 5 JKBARN CCCCC(=O)Oc1cn(C[C@@H](CC)CCCC)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009293134 555068352 /nfs/dbraw/zinc/06/83/52/555068352.db2.gz BJCOUHWAKRIOAA-NRFANRHFSA-N 0 0 476.665 7.492 50 5 JKBARN CCCCOC(=O)c1ccc(-n2cc(OC(=O)CC)c3c4nc5ccccc5n4c(CC)nc32)cc1 ZINC000009293530 555069299 /nfs/dbraw/zinc/06/92/99/555069299.db2.gz SOEARFSTPPFKLI-UHFFFAOYSA-N 0 0 484.556 5.661 50 5 JKBARN COc1ccc(-n2c(-c3ccc(Br)cc3)cn3c4ccc5ccccc5c4nc32)cc1 ZINC000009309412 555084273 /nfs/dbraw/zinc/08/42/73/555084273.db2.gz PZXOQNFYPWJEQB-UHFFFAOYSA-N 0 0 468.354 6.870 50 5 JKBARN O=C(c1ccc(F)cc1)c1ccc(-c2[nH]c(-c3ccccc3[N+](=O)[O-])nc2-c2ccccc2)cc1 ZINC000009310168 555085844 /nfs/dbraw/zinc/08/58/44/555085844.db2.gz QNGWMFSXHWVGPY-UHFFFAOYSA-N 0 0 463.468 6.689 50 5 JKBARN O=[N+]([O-])c1ccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1 ZINC000009311977 555088538 /nfs/dbraw/zinc/08/85/38/555088538.db2.gz HQFFNTZSHOQVLR-UHFFFAOYSA-N 0 0 468.336 5.292 50 5 JKBARN COc1cc(Br)cc2c1O[C@@H](c1ccc([N+](=O)[O-])cc1)N1N=C(c3ccccc3)C[C@H]21 ZINC000009311972 555088556 /nfs/dbraw/zinc/08/85/56/555088556.db2.gz GHEDQIIDYIJEBV-OFNKIYASSA-N 0 0 480.318 5.608 50 5 JKBARN CCn1c2ccccc2c(=O)c2c3nc4ccccc4n3c(-c3cc(OC)c(OC)c(OC)c3)nc21 ZINC000009327952 555098538 /nfs/dbraw/zinc/09/85/38/555098538.db2.gz FPLZOKWSVLVXIG-UHFFFAOYSA-N 0 0 480.524 5.063 50 5 JKBARN CC(C)(C)c1cc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2c2ccccc2)cc(C(C)(C)C)c1O ZINC000009329615 555100312 /nfs/dbraw/zinc/10/03/12/555100312.db2.gz ICTUKKGOZNVDJA-AREMUKBSSA-N 0 0 471.601 7.251 50 5 JKBARN O=C(Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1cccc([N+](=O)[O-])c1 ZINC000009330017 555100537 /nfs/dbraw/zinc/10/05/37/555100537.db2.gz NGNKRSMKQYTCNH-OAQYLSRUSA-N 0 0 490.882 5.287 50 5 JKBARN COc1c(C)cccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@@H](C)c3ccccc3)c2)CC1 ZINC000009334196 555101882 /nfs/dbraw/zinc/10/18/82/555101882.db2.gz VVGKONCPEHKQDP-FQEVSTJZSA-N 0 0 474.561 5.047 50 5 JKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(CCC(c3cc(C)ccc3C)=NN2c2ccccc2)S1 ZINC000009348378 555114731 /nfs/dbraw/zinc/11/47/31/555114731.db2.gz HNBUVTZLCQQPBK-MHZLTWQESA-N 0 0 499.596 6.026 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])N(Cc1ccccc1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1 ZINC000009367120 555128935 /nfs/dbraw/zinc/12/89/35/555128935.db2.gz OZEHMDZMGSVRKS-UHFFFAOYSA-N 0 0 474.586 5.761 50 5 JKBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1 ZINC000009367611 555129977 /nfs/dbraw/zinc/12/99/77/555129977.db2.gz XPQOAJQFZDHSSL-DTQAZKPQSA-N 0 0 455.495 5.601 50 5 JKBARN Cc1c(C(=O)Nc2nnc(SCc3cccc(C(F)(F)F)c3)s2)cccc1[N+](=O)[O-] ZINC000009368360 555131444 /nfs/dbraw/zinc/13/14/44/555131444.db2.gz UWYRDTBYESAWLQ-UHFFFAOYSA-N 0 0 454.455 5.318 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2CC(c3ccco3)=NN2c2nc3ccc(Cl)cc3c(-c3ccccc3)n2)c1 ZINC000009374537 555135651 /nfs/dbraw/zinc/13/56/51/555135651.db2.gz FFFLOVVIXQLYBY-DEOSSOPVSA-N 0 0 495.926 6.807 50 5 JKBARN CC(=O)c1ccc(Sc2nnc([C@@H]3COc4ccccc4O3)n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000009379234 555141201 /nfs/dbraw/zinc/14/12/01/555141201.db2.gz BTZDHKAEEWDVKF-NRFANRHFSA-N 0 0 474.498 5.042 50 5 JKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc(C(C)C)cc1)N(C(=O)c1cccc([N+](=O)[O-])c1)CC2 ZINC000009391343 555154348 /nfs/dbraw/zinc/15/43/48/555154348.db2.gz KYRWDKDGRXUHQQ-RUZDIDTESA-N 0 0 490.556 5.554 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1NC(=O)c1cccc(C(F)(F)F)c1 ZINC000009414256 555181442 /nfs/dbraw/zinc/18/14/42/555181442.db2.gz YQRTUMJYZJNZLD-UHFFFAOYSA-N 0 0 469.375 5.864 50 5 JKBARN O=C(Nc1c2ccccc2oc1C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(Br)o1 ZINC000009414290 555181477 /nfs/dbraw/zinc/18/14/77/555181477.db2.gz JLSMFKJXGDUOIR-UHFFFAOYSA-N 0 0 470.235 5.201 50 5 JKBARN Cc1cc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc(-c2nc3ncccc3o2)c1O ZINC000009423786 555188430 /nfs/dbraw/zinc/18/84/30/555188430.db2.gz OCTGKQQJYKOYPF-UHFFFAOYSA-N 0 0 458.474 5.263 50 5 JKBARN CCCCCCOc1ccc(C(=O)Nc2ccccc2OC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009426039 555190799 /nfs/dbraw/zinc/19/07/99/555190799.db2.gz VRINGUJCSXWVSQ-UHFFFAOYSA-N 0 0 462.502 6.025 50 5 JKBARN CCCCc1nc2sc3c4nnc(SCC(=O)Nc5ccccc5)n4cnc3c2c2c1CCC2 ZINC000009428683 555194464 /nfs/dbraw/zinc/19/44/64/555194464.db2.gz LCKCOTKOYOOTES-UHFFFAOYSA-N 0 0 488.642 5.449 50 5 JKBARN Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000009447762 555220606 /nfs/dbraw/zinc/22/06/06/555220606.db2.gz JYEIJOAXRXKUFX-DEOSSOPVSA-N 0 0 464.521 6.290 50 5 JKBARN O=c1c2c3c(sc2nc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccco1)CCCC3 ZINC000009459191 555226925 /nfs/dbraw/zinc/22/69/25/555226925.db2.gz CISXZASOVNXAJR-UHFFFAOYSA-N 0 0 453.545 5.179 50 5 JKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(F)c(Cl)c3)c2ncn1Cc1ccc(Cl)cc1 ZINC000009461558 555229324 /nfs/dbraw/zinc/22/93/24/555229324.db2.gz TZSSCSNZYGEWGY-UHFFFAOYSA-N 0 0 490.325 5.778 50 5 JKBARN CN(Cc1ccccc1)C(=O)CSc1nc2ccc(Br)cc2c2nc3ccccc3n21 ZINC000009473232 555256070 /nfs/dbraw/zinc/25/60/70/555256070.db2.gz XZXMVXFELTTXOQ-UHFFFAOYSA-N 0 0 491.414 5.549 50 5 JKBARN Cc1ccccc1-n1c(=S)sc2c3nc4ccccc4n3c(SCc3cccnc3)nc21 ZINC000009474149 555256555 /nfs/dbraw/zinc/25/65/55/555256555.db2.gz BHNFDHPWVQZKLA-UHFFFAOYSA-N 0 0 471.636 6.613 50 5 JKBARN Cc1ccc(CSc2nc3c(sc(=S)n3-c3ccccc3C)c3nc4ccccc4n32)c(C)c1 ZINC000009474155 555256578 /nfs/dbraw/zinc/25/65/78/555256578.db2.gz MFCXLYZWGIZUFV-UHFFFAOYSA-N 0 0 498.702 7.835 50 5 JKBARN COc1ccccc1-n1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccc(Br)cc2c1=O ZINC000009480193 555260596 /nfs/dbraw/zinc/26/05/96/555260596.db2.gz XCVXBUDFHOZVAM-FMIVXFBMSA-N 0 0 478.302 5.235 50 5 JKBARN C[C@@H]1CCCC[C@@H]1n1c(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1cccnc1 ZINC000009493695 555276336 /nfs/dbraw/zinc/27/63/36/555276336.db2.gz YLVJOPXAOQKRGZ-BEFAXECRSA-N 0 0 477.550 5.342 50 5 JKBARN C[C@H]1CCCC[C@H]1n1c(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1cccnc1 ZINC000009493698 555276364 /nfs/dbraw/zinc/27/63/64/555276364.db2.gz YLVJOPXAOQKRGZ-HNAYVOBHSA-N 0 0 477.550 5.342 50 5 JKBARN C[C@@H]1CCCC[C@H]1n1c(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1cccnc1 ZINC000009493697 555276407 /nfs/dbraw/zinc/27/64/07/555276407.db2.gz YLVJOPXAOQKRGZ-DNVCBOLYSA-N 0 0 477.550 5.342 50 5 JKBARN O=C(COc1ccc(-c2ccccc2)cc1)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009499505 555284031 /nfs/dbraw/zinc/28/40/31/555284031.db2.gz RUVMRFOIYNBVHZ-UHFFFAOYSA-N 0 0 453.450 5.743 50 5 JKBARN Cc1ccc(-c2nnc(O[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c3ccccc32)cc1 ZINC000009508005 555293344 /nfs/dbraw/zinc/29/33/44/555293344.db2.gz PSVMHVPWZDYGNV-HNNXBMFYSA-N 0 0 462.893 5.573 50 5 JKBARN O=C(Nc1ccc(F)c(Cl)c1)c1oc2ccccc2c1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000009518377 555313113 /nfs/dbraw/zinc/31/31/13/555313113.db2.gz ZLCZBOFEMAXKGL-UHFFFAOYSA-N 0 0 453.813 5.638 50 5 JKBARN O=C(Nc1ccc2c(c1)OCO2)c1oc2ccccc2c1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000009518477 555313619 /nfs/dbraw/zinc/31/36/19/555313619.db2.gz KLYNXISBAQJTQA-UHFFFAOYSA-N 0 0 479.832 5.228 50 5 JKBARN CC(=O)N1N=C(c2ccc3ccccc3c2)O[C@@H]1c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000009529698 555324168 /nfs/dbraw/zinc/32/41/68/555324168.db2.gz NHPKNRHFYQZUJK-RUZDIDTESA-N 0 0 454.442 5.174 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](Sc1ncnc2ccccc21)c1ccccc1 ZINC000009539636 555331322 /nfs/dbraw/zinc/33/13/22/555331322.db2.gz WPXGFPRIQWSZAY-HXUWFJFHSA-N 0 0 450.907 5.664 50 5 JKBARN Cc1ccc2[nH]c3c(cc(NCCN(C)Cc4ccccc4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000009543308 555334990 /nfs/dbraw/zinc/33/49/90/555334990.db2.gz BBNSNEXLZBVOHQ-UHFFFAOYSA-N 0 0 489.575 5.793 50 5 JKBARN COc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@H]2C)c(C)cc1[N+](=O)[O-] ZINC000009544895 555337168 /nfs/dbraw/zinc/33/71/68/555337168.db2.gz IBXSDYQJZRAANO-DNVCBOLYSA-N 0 0 496.593 5.047 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009635959 555343483 /nfs/dbraw/zinc/34/34/83/555343483.db2.gz CIKLFIYSDGFYGU-UHFFFAOYSA-N 0 0 466.338 5.845 50 5 JKBARN O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000013146179 555344768 /nfs/dbraw/zinc/34/47/68/555344768.db2.gz HYNPNCLKZGATOG-UHFFFAOYSA-N 0 0 495.237 5.261 50 5 JKBARN O=[N+]([O-])c1ccc(Sc2c(-c3ccccc3)c3c4n2cc(-c2ccccc2)n4CCCC3)cc1 ZINC000013148019 555348078 /nfs/dbraw/zinc/34/80/78/555348078.db2.gz JSEXTCZARKCRHL-UHFFFAOYSA-N 0 0 465.578 7.471 50 5 JKBARN O=C(Nc1cccc2ccccc21)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000009553880 555350365 /nfs/dbraw/zinc/35/03/65/555350365.db2.gz AVQWDLVFXZOKLN-UHFFFAOYSA-N 0 0 456.414 5.161 50 5 JKBARN Cc1ccc(Sc2ccc(NC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)cc2)cc1C ZINC000013149792 555353839 /nfs/dbraw/zinc/35/38/39/555353839.db2.gz VLHCBVYQPNKYGU-UHFFFAOYSA-N 0 0 491.598 5.895 50 5 JKBARN O=[N+]([O-])c1ccc(Nc2ccc(Oc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)cc2)cc1C(F)(F)F ZINC000013150207 555355087 /nfs/dbraw/zinc/35/50/87/555355087.db2.gz KGFABOGHHUEDFV-UHFFFAOYSA-N 0 0 487.312 7.077 50 5 JKBARN C[C@H](OC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000013163284 555360721 /nfs/dbraw/zinc/36/07/21/555360721.db2.gz SETSMJBACWURFQ-STQMWFEESA-N 0 0 489.450 5.404 50 5 JKBARN COc1cc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc32)c(C)cc1[N+](=O)[O-] ZINC000009662155 555367328 /nfs/dbraw/zinc/36/73/28/555367328.db2.gz SZZUWZBXBHLJNC-UHFFFAOYSA-N 0 0 466.544 5.314 50 5 JKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 ZINC000013302035 555373131 /nfs/dbraw/zinc/37/31/31/555373131.db2.gz OICFMWBDNMEDPC-XIQJAZNISA-N 0 0 471.944 6.685 50 5 JKBARN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009668085 555381874 /nfs/dbraw/zinc/38/18/74/555381874.db2.gz QJLGYSQCVYZOFF-GFCCVEGCSA-N 0 0 492.281 5.037 50 5 JKBARN COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3n2)cc1OC ZINC000009668611 555382568 /nfs/dbraw/zinc/38/25/68/555382568.db2.gz LJMFWLUZAXZSSL-UHFFFAOYSA-N 0 0 458.396 5.340 50 5 JKBARN CC1CCN(c2ccc(C(=O)Nc3cccc(-c4nc5cc(Cl)ccc5o4)c3)cc2[N+](=O)[O-])CC1 ZINC000013362018 555387594 /nfs/dbraw/zinc/38/75/94/555387594.db2.gz YZIMYXLLHMQPKB-UHFFFAOYSA-N 0 0 490.947 6.545 50 5 JKBARN O=C(Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000013361978 555387621 /nfs/dbraw/zinc/38/76/21/555387621.db2.gz WZSCZFCDBWDRRF-UHFFFAOYSA-N 0 0 494.290 7.222 50 5 JKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn32)C1 ZINC000009670640 555387745 /nfs/dbraw/zinc/38/77/45/555387745.db2.gz IIDWVDZZHJKRLW-LLVKDONJSA-N 0 0 459.350 5.059 50 5 JKBARN COc1ccccc1NC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c1CC[C@H](C)C2 ZINC000013382081 555393483 /nfs/dbraw/zinc/39/34/83/555393483.db2.gz RNKPBNHYRZASQB-ZDUSSCGKSA-N 0 0 499.976 5.948 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(F)cc2)c2ccccc12 ZINC000009592130 555406314 /nfs/dbraw/zinc/40/63/14/555406314.db2.gz YGXOLCNNJAUVLF-CQSZACIVSA-N 0 0 478.505 5.472 50 5 JKBARN O=C(COc1ccc(Br)cc1Br)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009596112 555412698 /nfs/dbraw/zinc/41/26/98/555412698.db2.gz FCMHEXQAWKOXKJ-UHFFFAOYSA-N 0 0 498.049 5.156 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2)c2ccccc21 ZINC000009684298 555413013 /nfs/dbraw/zinc/41/30/13/555413013.db2.gz VNGMYTHHJNAQMQ-OAHLLOKOSA-N 0 0 460.515 5.333 50 5 JKBARN COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1cc([N+](=O)[O-])ccc1Cl)oc1ccccc12 ZINC000009691207 555418210 /nfs/dbraw/zinc/41/82/10/555418210.db2.gz WZUMMUGNXVCKKD-LBPRGKRZSA-N 0 0 468.849 5.340 50 5 JKBARN Cc1ccc(SCCC(=O)N(Cc2ccccn2)c2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000009716971 555450695 /nfs/dbraw/zinc/45/06/95/555450695.db2.gz FVWNDWIHPDKYDC-UHFFFAOYSA-N 0 0 464.572 5.624 50 5 JKBARN CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)cc1 ZINC000009720309 555451710 /nfs/dbraw/zinc/45/17/10/555451710.db2.gz OLCANIHATYPFPP-UHFFFAOYSA-N 0 0 486.616 5.509 50 5 JKBARN C[C@H](Nc1cc(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009720469 555452013 /nfs/dbraw/zinc/45/20/13/555452013.db2.gz BUWNINVOIAVDKJ-PCLFDXGNSA-N 0 0 490.991 5.783 50 5 JKBARN Cc1cc2oc(=O)cc(COC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2cc1C(C)C ZINC000013525244 555487025 /nfs/dbraw/zinc/48/70/25/555487025.db2.gz MTKFYAOSIRKCQD-UHFFFAOYSA-N 0 0 450.491 5.090 50 5 JKBARN Cc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)s2)cc1 ZINC000013525500 555487231 /nfs/dbraw/zinc/48/72/31/555487231.db2.gz ZPOOMAZSCSSUCR-ZDUSSCGKSA-N 0 0 498.615 5.741 50 5 JKBARN Cc1ccc(Nc2nnc(S[C@H](C)C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)s2)cc1 ZINC000013525497 555487246 /nfs/dbraw/zinc/48/72/46/555487246.db2.gz ZPOOMAZSCSSUCR-CYBMUJFWSA-N 0 0 498.615 5.741 50 5 JKBARN O=C1NC(=Cc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C(=O)N1c1ccccc1 ZINC000013546669 555489966 /nfs/dbraw/zinc/48/99/66/555489966.db2.gz FUBQMNKFRVCIFY-LDADJPATSA-N 0 0 469.375 5.503 50 5 JKBARN CCCOc1ccc([C@@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)cc1 ZINC000013557320 555494271 /nfs/dbraw/zinc/49/42/71/555494271.db2.gz GMKANNCTRKDARJ-XMMPIXPASA-N 0 0 466.493 5.781 50 5 JKBARN COc1ccc(OC)c([C@@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)c1 ZINC000013557572 555494299 /nfs/dbraw/zinc/49/42/99/555494299.db2.gz PTIBIDXVEJODHR-HSZRJFAPSA-N 0 0 468.465 5.010 50 5 JKBARN O=[N+]([O-])c1ccc(COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Cl)cc1 ZINC000009805907 555518397 /nfs/dbraw/zinc/51/83/97/555518397.db2.gz NDWWDWDNMBFJFH-UHFFFAOYSA-N 0 0 460.917 7.232 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1 ZINC000019864641 555521088 /nfs/dbraw/zinc/52/10/88/555521088.db2.gz HOTFKOAJFROKNP-IFMALSPDSA-N 0 0 484.737 6.253 50 5 JKBARN Cc1ccccc1-n1c(=O)c2cc(Br)ccc2nc1/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000013584544 555522452 /nfs/dbraw/zinc/52/24/52/555522452.db2.gz UGNOINSVPBTLGL-MDWZMJQESA-N 0 0 462.303 5.535 50 5 JKBARN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000013602141 555530370 /nfs/dbraw/zinc/53/03/70/555530370.db2.gz RXMDQFRLQSORPD-PWAGRJGVSA-N 0 0 467.518 5.252 50 5 biogenic JKBARN O=C(Nc1cccc(NC(=O)c2ccccc2)c1)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000013608740 555532191 /nfs/dbraw/zinc/53/21/91/555532191.db2.gz JBSARGPPFXNSQE-UHFFFAOYSA-N 0 0 451.891 5.968 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 ZINC000019898187 555533629 /nfs/dbraw/zinc/53/36/29/555533629.db2.gz SMCCFQPETWITOX-UHFFFAOYSA-N 0 0 461.481 6.516 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000013616407 555536573 /nfs/dbraw/zinc/53/65/73/555536573.db2.gz RDMWRYRPMVIESM-IRLDBZIGSA-N 0 0 450.292 5.600 50 5 JKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)s4)=NN32)cc1 ZINC000019928264 555543602 /nfs/dbraw/zinc/54/36/02/555543602.db2.gz RLRFMVLTWPVUNX-OXJNMPFZSA-N 0 0 456.321 5.661 50 5 JKBARN Cc1ccc(CNc2nc(NCc3ccc(C)cc3)n(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1 ZINC000009847130 555547478 /nfs/dbraw/zinc/54/74/78/555547478.db2.gz ZZGYJJGPCMEIOW-UHFFFAOYSA-N 0 0 490.951 5.369 50 5 JKBARN COc1ccc(OCc2ccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)o2)cc1 ZINC000013643652 555548707 /nfs/dbraw/zinc/54/87/07/555548707.db2.gz RZNOKBULDOQAOR-UHFFFAOYSA-N 0 0 457.515 5.352 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccc5c(c4)CCC5)o3)nc12 ZINC000013643625 555548726 /nfs/dbraw/zinc/54/87/26/555548726.db2.gz GDKDJNGHJNLQJB-UHFFFAOYSA-N 0 0 467.554 5.832 50 5 JKBARN O=[N+]([O-])c1ccc(-c2nc3c4c(ncn3n2)Oc2c3ccccc3ccc2[C@@H]4c2ccccc2)cc1 ZINC000013643532 555548765 /nfs/dbraw/zinc/54/87/65/555548765.db2.gz DINKWOFKNTZDBF-QHCPKHFHSA-N 0 0 471.476 6.139 50 5 JKBARN Cc1ccc(OCc2ccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)o2)c(C)c1 ZINC000013643766 555549055 /nfs/dbraw/zinc/54/90/55/555549055.db2.gz JLXVWQYJCLNTGL-UHFFFAOYSA-N 0 0 455.543 5.960 50 5 JKBARN CCOc1ccc(OCc2cccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)c2)cc1 ZINC000013643682 555549093 /nfs/dbraw/zinc/54/90/93/555549093.db2.gz LTBPFLBBDHBDDR-UHFFFAOYSA-N 0 0 481.581 6.149 50 5 JKBARN COc1cc(-c2nc3c4sc5nc(C(F)(F)F)cc(C)c5c4ncn3n2)ccc1OC(F)F ZINC000013643719 555549127 /nfs/dbraw/zinc/54/91/27/555549127.db2.gz AVVOJKTZFLJCRP-UHFFFAOYSA-N 0 0 481.406 5.491 50 5 JKBARN CCn1cc(Cl)c(-c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)n1 ZINC000013643972 555549260 /nfs/dbraw/zinc/54/92/60/555549260.db2.gz PCPDETUBXUMAHM-UHFFFAOYSA-N 0 0 481.919 6.029 50 5 JKBARN Cc1cc(C)n(Cc2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)n1 ZINC000013643950 555549269 /nfs/dbraw/zinc/54/92/69/555549269.db2.gz DPZJZPGIEYIUCB-UHFFFAOYSA-N 0 0 461.501 5.353 50 5 JKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(COc5ccc(-c6ccccc6)cc5)nc34)c21 ZINC000013644005 555549271 /nfs/dbraw/zinc/54/92/71/555549271.db2.gz PLBCFHRNCDCYIW-UHFFFAOYSA-N 0 0 473.508 6.379 50 5 JKBARN Cc1nn([C@@H](C)c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)cc1Cl ZINC000013643931 555549280 /nfs/dbraw/zinc/54/92/80/555549280.db2.gz NUVPFYLRMKTZLR-LBPRGKRZSA-N 0 0 495.946 6.259 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4cccc(Cl)c4Cl)o3)nc12 ZINC000013644010 555549286 /nfs/dbraw/zinc/54/92/86/555549286.db2.gz GSSMRONQGFXPLG-UHFFFAOYSA-N 0 0 496.379 6.650 50 5 JKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4cccc(C(F)(F)F)c4)o3)nc12 ZINC000013644188 555549641 /nfs/dbraw/zinc/54/96/41/555549641.db2.gz KCOJECGZEZSOPG-UHFFFAOYSA-N 0 0 495.486 6.362 50 5 JKBARN CCCC(=O)Nc1nc2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2s1 ZINC000009971546 555569759 /nfs/dbraw/zinc/56/97/59/555569759.db2.gz BCUAGSUHWSRQJN-JLHYYAGUSA-N 0 0 476.514 5.855 50 5 JKBARN O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000009972109 555571027 /nfs/dbraw/zinc/57/10/27/555571027.db2.gz HHXUQESJRMARQL-UHFFFAOYSA-N 0 0 485.009 5.416 50 5 JKBARN Cc1c(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cccc1-c1nc2ccccc2s1 ZINC000009972124 555571392 /nfs/dbraw/zinc/57/13/92/555571392.db2.gz SVNUWCJJFBMXFE-JQIJEIRASA-N 0 0 481.533 7.092 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1cccc(-c2nc3ccccc3s2)c1 ZINC000009972122 555571445 /nfs/dbraw/zinc/57/14/45/555571445.db2.gz GZFYVVVHZZRACH-FYWRMAATSA-N 0 0 467.506 6.783 50 5 JKBARN O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000010021420 555596470 /nfs/dbraw/zinc/59/64/70/555596470.db2.gz VQBOEUPJCCFSKN-UHFFFAOYSA-N 0 0 497.939 5.425 50 5 JKBARN Cc1ccc(-c2ccc(C(=O)Nc3cccc(-c4nc5cc(C)cc(C)c5o4)c3C)o2)c([N+](=O)[O-])c1 ZINC000010035093 555602424 /nfs/dbraw/zinc/60/24/24/555602424.db2.gz HJTZXUGPRANVGM-UHFFFAOYSA-N 0 0 481.508 7.149 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 ZINC000010035113 555602433 /nfs/dbraw/zinc/60/24/33/555602433.db2.gz RMOLAINGZNCIMK-JQIJEIRASA-N 0 0 493.475 6.505 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 ZINC000010035115 555602473 /nfs/dbraw/zinc/60/24/73/555602473.db2.gz CKUQOIWBHLDONJ-FYWRMAATSA-N 0 0 493.475 6.505 50 5 JKBARN Cc1cc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)ccc1-c1cc2ccccc2oc1=O ZINC000010035104 555602492 /nfs/dbraw/zinc/60/24/92/555602492.db2.gz OSPUHUXNTQWMDT-UHFFFAOYSA-N 0 0 466.449 6.189 50 5 JKBARN Cc1ccc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)o2)c([N+](=O)[O-])c1 ZINC000010035121 555602808 /nfs/dbraw/zinc/60/28/08/555602808.db2.gz XEXPMBPDSTYCGC-UHFFFAOYSA-N 0 0 473.451 6.425 50 5 JKBARN CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1 ZINC000010058989 555608731 /nfs/dbraw/zinc/60/87/31/555608731.db2.gz YCDZDIQXEWXQDV-ASSNKEHSSA-N 0 0 451.548 6.496 50 5 JKBARN O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@@H](c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 ZINC000010059812 555610769 /nfs/dbraw/zinc/61/07/69/555610769.db2.gz AITJYLDKSMIINP-FGZHOGPDSA-N 0 0 459.893 5.221 50 5 JKBARN O=C(c1ccc([N+](=O)[O-])cc1)N1c2ncnn2[C@@H](c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 ZINC000010059816 555610858 /nfs/dbraw/zinc/61/08/58/555610858.db2.gz JOMQRDYDSJCWSE-FGZHOGPDSA-N 0 0 459.893 5.221 50 5 JKBARN COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ncnn32)cc1 ZINC000010060355 555612592 /nfs/dbraw/zinc/61/25/92/555612592.db2.gz AYVHQCQJMSUCMJ-PKTZIBPZSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)N(C(=O)c3cccc([N+](=O)[O-])c3)c3ncnn32)cc1 ZINC000010060356 555612929 /nfs/dbraw/zinc/61/29/29/555612929.db2.gz AYVHQCQJMSUCMJ-DHIUTWEWSA-N 0 0 489.919 5.230 50 5 JKBARN COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ncnn32)cc1 ZINC000010060359 555612938 /nfs/dbraw/zinc/61/29/38/555612938.db2.gz GENXUDAKCMPIJL-PKTZIBPZSA-N 0 0 489.919 5.230 50 5 JKBARN O=C(c1ccccc1[N+](=O)[O-])N1c2ncnn2[C@@H](c2ccccc2Cl)C[C@H]1c1ccccc1 ZINC000010060367 555612943 /nfs/dbraw/zinc/61/29/43/555612943.db2.gz XSBOXBSDUWJRTP-FCHUYYIVSA-N 0 0 459.893 5.221 50 5 JKBARN COc1ccc([C@@H]2C[C@@H](c3ccccc3Cl)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000010060373 555612951 /nfs/dbraw/zinc/61/29/51/555612951.db2.gz OOEIMQMERFZRNK-GOTSBHOMSA-N 0 0 489.919 5.230 50 5 JKBARN Cc1cc2nc(-c3ccc(Cl)c(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)oc2c(C)c1 ZINC000013856271 555634679 /nfs/dbraw/zinc/63/46/79/555634679.db2.gz JVGBREIRNJXKCC-UHFFFAOYSA-N 0 0 487.899 7.186 50 5 JKBARN O=C(CCCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc(F)cc1 ZINC000013856560 555635038 /nfs/dbraw/zinc/63/50/38/555635038.db2.gz UFLILFVYJJKZJV-UHFFFAOYSA-N 0 0 480.448 5.061 50 5 JKBARN O=C(CSc1ccc(Cl)cc1)N(Cc1cccnc1)c1nc2ccc([N+](=O)[O-])cc2s1 ZINC000010187732 555644214 /nfs/dbraw/zinc/64/42/14/555644214.db2.gz OSBXAPAWFSKKFE-UHFFFAOYSA-N 0 0 470.963 5.578 50 5 JKBARN Cc1cc(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1NC(=O)c1ccccc1 ZINC000013946206 555658058 /nfs/dbraw/zinc/65/80/58/555658058.db2.gz MITNUJMFODEYPC-DTQAZKPQSA-N 0 0 467.481 6.067 50 5 JKBARN O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000013946338 555658409 /nfs/dbraw/zinc/65/84/09/555658409.db2.gz KUPGVDGCHZVPFG-UHFFFAOYSA-N 0 0 495.278 6.617 50 5 JKBARN Cc1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ccccc2s1 ZINC000013946356 555658428 /nfs/dbraw/zinc/65/84/28/555658428.db2.gz LXRFKYIDIQLICZ-UHFFFAOYSA-N 0 0 474.542 5.269 50 5 JKBARN O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000013946314 555658431 /nfs/dbraw/zinc/65/84/31/555658431.db2.gz XYVQPGQGHXNBRX-UHFFFAOYSA-N 0 0 455.470 5.221 50 5 JKBARN COc1ccc(-c2nn(Cc3cccc([N+](=O)[O-])c3)c(-c3ccc(OC)cc3)c2Br)cc1 ZINC000013960521 555663836 /nfs/dbraw/zinc/66/38/36/555663836.db2.gz ZVQWKKFZQCOTJE-UHFFFAOYSA-N 0 0 494.345 5.953 50 5 JKBARN Cc1cc([N+](=O)[O-])nn1Cn1nc(-c2ccc(C)c(C)c2)c(Br)c1-c1ccc(C)c(C)c1 ZINC000013960757 555664593 /nfs/dbraw/zinc/66/45/93/555664593.db2.gz BKWSGOAMIYIZCU-UHFFFAOYSA-N 0 0 494.393 6.132 50 5 JKBARN O=[N+]([O-])c1cccc(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)c1 ZINC000013960718 555664665 /nfs/dbraw/zinc/66/46/65/555664665.db2.gz VBVPKVLNDBJWFP-UHFFFAOYSA-N 0 0 470.273 6.214 50 5 JKBARN Cc1nn(Cc2c(C)onc2C(=O)Nc2ccccc2Sc2ccccc2)c(C)c1[N+](=O)[O-] ZINC000013961325 555665526 /nfs/dbraw/zinc/66/55/26/555665526.db2.gz NRGMFIIGCUYVKE-UHFFFAOYSA-N 0 0 463.519 5.156 50 5 JKBARN Cc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)CCCCC4)cc1C ZINC000020152586 555670179 /nfs/dbraw/zinc/67/01/79/555670179.db2.gz KHOYPDSRAMUYEA-UHFFFAOYSA-N 0 0 475.570 5.056 50 5 JKBARN O=[N+]([O-])c1ccc(N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000020169395 555680088 /nfs/dbraw/zinc/68/00/88/555680088.db2.gz XHQXZQNNSOIKLI-QHCPKHFHSA-N 0 0 452.898 5.068 50 5 JKBARN CCOC(=O)c1ccc2ncc3c(-c4ccc(C)cc4)nn(-c4cccc([N+](=O)[O-])c4)c3c2c1 ZINC000020183494 555690547 /nfs/dbraw/zinc/69/05/47/555690547.db2.gz RXXXRVLKEQCPFU-UHFFFAOYSA-N 0 0 452.470 5.634 50 5 JKBARN CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1[C@H]1C[C@@H]1c1ccc(C)cc1 ZINC000020214434 555709733 /nfs/dbraw/zinc/70/97/33/555709733.db2.gz ROUUXRFAZZHYJM-SJORKVTESA-N 0 0 471.970 5.170 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1c(C)nn(Cc2ccc(Cl)cc2Cl)c1C ZINC000020294399 555762909 /nfs/dbraw/zinc/76/29/09/555762909.db2.gz VILNMJXIMNDOFQ-UHFFFAOYSA-N 0 0 464.309 5.416 50 5 JKBARN COc1ccc2cc(COC(=O)Cn3c4ccccc4c(=O)c4ccccc43)c(Cl)nc2c1 ZINC000011278072 555770653 /nfs/dbraw/zinc/77/06/53/555770653.db2.gz YBMXWUAVUFIYBN-UHFFFAOYSA-N 0 0 458.901 5.108 50 5 JKBARN C[C@H](OC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)Nc1ccccc1-c1ccccc1 ZINC000011277364 555770706 /nfs/dbraw/zinc/77/07/06/555770706.db2.gz ZYJMLSKATWJXOJ-FQEVSTJZSA-N 0 0 476.532 5.392 50 5 JKBARN Cc1ccc(C(=O)Nc2ccc(-c3nc4cc(C(=O)c5ccccc5)ccc4[nH]3)cc2)cc1[N+](=O)[O-] ZINC000020395832 555787517 /nfs/dbraw/zinc/78/75/17/555787517.db2.gz RPMDPZDAXIMCMY-UHFFFAOYSA-N 0 0 476.492 5.930 50 5 JKBARN Cc1ccc(OCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)c([N+](=O)[O-])n1 ZINC000014357710 555797023 /nfs/dbraw/zinc/79/70/23/555797023.db2.gz PCFJBUIZKWKXOX-XMMPIXPASA-N 0 0 466.497 5.208 50 5 JKBARN O=C(c1cc(-c2ccccc2)nc2ccc(Cl)cc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020530296 555797265 /nfs/dbraw/zinc/79/72/65/555797265.db2.gz FAQXPFHJXIGYCB-UHFFFAOYSA-N 0 0 472.932 5.426 50 5 JKBARN Cc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)c(C)n1C[C@@H]1CCCO1 ZINC000014359352 555798400 /nfs/dbraw/zinc/79/84/00/555798400.db2.gz MDXGSLXTVZZZBX-FQEVSTJZSA-N 0 0 494.569 5.383 50 5 JKBARN CCOC(=O)c1c(NC(=O)c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)oc2c1CC[C@@H](C)C2 ZINC000011689790 555799695 /nfs/dbraw/zinc/79/96/95/555799695.db2.gz NWNVDJJWNYKUGU-CYBMUJFWSA-N 0 0 468.462 5.010 50 5 JKBARN O=C(NCc1ccccc1Cn1cccn1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000011742116 555808002 /nfs/dbraw/zinc/80/80/02/555808002.db2.gz OSUKJLOMEKJWTE-UHFFFAOYSA-N 0 0 462.893 5.215 50 5 JKBARN Cc1cc(OC(=O)CCCCCNC(=O)OCc2ccccc2)cc2oc(=O)c3ccccc3c12 ZINC000011865700 555840787 /nfs/dbraw/zinc/84/07/87/555840787.db2.gz GCPIWGVDNIDZSW-UHFFFAOYSA-N 0 0 473.525 5.647 50 5 JKBARN Cc1cc(OC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc2oc(=O)c3ccccc3c12 ZINC000011865699 555840824 /nfs/dbraw/zinc/84/08/24/555840824.db2.gz MEYQQBKTKBACAJ-QHCPKHFHSA-N 0 0 473.525 5.501 50 5 JKBARN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000011866749 555842418 /nfs/dbraw/zinc/84/24/18/555842418.db2.gz ARKVFMDAGXQNMH-QHCPKHFHSA-N 0 0 459.498 5.193 50 5 JKBARN Cc1cccc(N2CCN(c3ccc(C(=O)Nc4cc(F)cc(F)c4)cc3[N+](=O)[O-])C[C@H]2C)c1 ZINC000020664608 555847311 /nfs/dbraw/zinc/84/73/11/555847311.db2.gz KGYAHLVNJPBAMA-QGZVFWFLSA-N 0 0 466.488 5.149 50 5 JKBARN CCCCCOc1ccc(Nc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@@H]4C3=O)cc2[N+](=O)[O-])cc1 ZINC000020739778 555847739 /nfs/dbraw/zinc/84/77/39/555847739.db2.gz WIXZLZUOPBNDOB-YHYVQYDKSA-N 0 0 465.550 5.833 50 5 JKBARN CCCCCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2 ZINC000015015474 555855809 /nfs/dbraw/zinc/85/58/09/555855809.db2.gz DNLNNWPRDSCEBC-KSEUIEODSA-N 0 0 453.524 5.556 50 5 JKBARN Cc1c(C2(c3c(C)n(C)c4ccccc43)c3cc([N+](=O)[O-])ccc3N(C)C2=O)c2ccccc2n1C ZINC000015016684 555857808 /nfs/dbraw/zinc/85/78/08/555857808.db2.gz HWEQRLPAXNSMME-UHFFFAOYSA-N 0 0 478.552 5.506 50 5 JKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Oc1ccc(NC(=O)c2cccs2)cc1 ZINC000022004237 555860811 /nfs/dbraw/zinc/86/08/11/555860811.db2.gz PCNQLXPECUZTIR-UHFFFAOYSA-N 0 0 454.507 5.074 50 5 JKBARN O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Oc1cccnc1[N+](=O)[O-])c1ccccc1 ZINC000022027510 555864203 /nfs/dbraw/zinc/86/42/03/555864203.db2.gz CODDEKTWTWDHQS-QGZVFWFLSA-N 0 0 451.788 5.421 50 5 JKBARN O=C(Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1)c1ccccc1[N+](=O)[O-] ZINC000011916199 555867204 /nfs/dbraw/zinc/86/72/04/555867204.db2.gz CPHRTLKFXMOTMW-UHFFFAOYSA-N 0 0 487.537 5.243 50 5 JKBARN CCC[C@@H]1Oc2ccc([N+](=O)[O-])cc2[C@@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 ZINC000015163096 555881507 /nfs/dbraw/zinc/88/15/07/555881507.db2.gz WUKIAZWOZZWQRN-VMPREFPWSA-N 0 0 478.548 6.941 50 5 JKBARN C[C@H]1CCCN(c2c(F)c(N3CCCC[C@@H]3C)c(F)c3sc4nc5ccccc5n4c(=O)c32)C1 ZINC000015320509 555897925 /nfs/dbraw/zinc/89/79/25/555897925.db2.gz FCYJNTRCGZYKFT-HOTGVXAUSA-N 0 0 482.600 5.956 50 5 JKBARN O=C(c1ccccc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000015413837 555905790 /nfs/dbraw/zinc/90/57/90/555905790.db2.gz CPCVLAVLDOABTR-IPVQETTRSA-N 0 0 487.943 5.157 50 5 JKBARN CC(C)c1ccccc1-n1c(=O)c2ccc(Cl)cc2nc1SCc1ccc([N+](=O)[O-])cc1 ZINC000015554702 555915427 /nfs/dbraw/zinc/91/54/27/555915427.db2.gz YEGZBMUDTVXYHR-UHFFFAOYSA-N 0 0 465.962 6.363 50 5 JKBARN CCOc1cc(Br)c(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000022288835 555917808 /nfs/dbraw/zinc/91/78/08/555917808.db2.gz CYQCQMIQQDCGAD-GIJQJNRQSA-N 0 0 493.335 5.001 50 5 JKBARN COc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1ccccc1 ZINC000022289080 555917823 /nfs/dbraw/zinc/91/78/23/555917823.db2.gz DPQLSJFLAFUPMW-OEAKJJBVSA-N 0 0 476.510 5.419 50 5 JKBARN O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc21)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000012311627 555949865 /nfs/dbraw/zinc/94/98/65/555949865.db2.gz CVUZWCMSWJGPAZ-UHFFFAOYSA-N 0 0 495.413 5.624 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccc(C)cc1C ZINC000012311769 555950267 /nfs/dbraw/zinc/95/02/67/555950267.db2.gz RUJRTUWHLRPSOR-UHFFFAOYSA-N 0 0 462.531 5.290 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1cc(C)cc(C)c1 ZINC000012311701 555950333 /nfs/dbraw/zinc/95/03/33/555950333.db2.gz IIENKLJCGXQLTN-UHFFFAOYSA-N 0 0 462.531 5.290 50 5 JKBARN Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)nc3ccccc32)cc1 ZINC000012311700 555950337 /nfs/dbraw/zinc/95/03/37/555950337.db2.gz MFTWELVAPHPHBD-HNNXBMFYSA-N 0 0 466.950 6.015 50 5 JKBARN O=C1NC(=S)SC1=Cc1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000015684543 555952184 /nfs/dbraw/zinc/95/21/84/555952184.db2.gz KPORWIRZYBVJQB-KQWNVCNZSA-N 0 0 483.574 7.049 50 5 JKBARN Cc1c(C(=O)Nc2ccccc2)c(-c2ccc(Cl)cc2Cl)nn1-c1ccc([N+](=O)[O-])cc1 ZINC000012340618 555953091 /nfs/dbraw/zinc/95/30/91/555953091.db2.gz SSSVMWRYIKCTRX-UHFFFAOYSA-N 0 0 467.312 6.315 50 5 JKBARN O=C1c2ccc(-c3nc4ccccc4o3)cc2C(=O)N1c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000012360438 555957088 /nfs/dbraw/zinc/95/70/88/555957088.db2.gz VZPKSJVSMXZHKY-UHFFFAOYSA-N 0 0 493.500 6.355 50 5 JKBARN Cc1ccccc1OCc1nnc(Sc2nc3ccc([N+](=O)[O-])cc3s2)n1-c1ccccc1 ZINC000015722853 555958117 /nfs/dbraw/zinc/95/81/17/555958117.db2.gz XDPVCHLCCOSBHW-UHFFFAOYSA-N 0 0 475.555 5.824 50 5 JKBARN O=[N+]([O-])c1c(Sc2ccc(Cl)cc2)sc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC000012369223 555961239 /nfs/dbraw/zinc/96/12/39/555961239.db2.gz TXPDPALEMAYKGV-UHFFFAOYSA-N 0 0 459.357 7.174 50 5 JKBARN O=C1C[C@H](c2ccc(OCc3ccccc3F)cc2)c2c(n[nH]c2-c2cccc([N+](=O)[O-])c2)O1 ZINC000012375554 555962531 /nfs/dbraw/zinc/96/25/31/555962531.db2.gz WKVBJQZOKDTWMH-HXUWFJFHSA-N 0 0 459.433 5.144 50 5 JKBARN O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000012375351 555962535 /nfs/dbraw/zinc/96/25/35/555962535.db2.gz CCOKXSHPXUMLOQ-UHFFFAOYSA-N 0 0 460.452 6.105 50 5 JKBARN COc1cc(/C=C/c2ccc3cccc(OCc4ccccc4)c3n2)cc([N+](=O)[O-])c1OC(C)=O ZINC000012379974 555968154 /nfs/dbraw/zinc/96/81/54/555968154.db2.gz FIRKACRDMQJFCN-ACCUITESSA-N 0 0 470.481 5.826 50 5 JKBARN CCOc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3cccc([N+](=O)[O-])c3C)n2)cc1 ZINC000012442167 555980229 /nfs/dbraw/zinc/98/02/29/555980229.db2.gz LCKYWYUHGODEQA-UHFFFAOYSA-N 0 0 463.519 5.172 50 5 JKBARN O=c1c2cc(I)ccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1-c1ccccc1 ZINC000015768145 555986438 /nfs/dbraw/zinc/98/64/38/555986438.db2.gz MSECKKJMNMBBPB-FMIVXFBMSA-N 0 0 495.276 5.069 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)o1 ZINC000015768800 555987407 /nfs/dbraw/zinc/98/74/07/555987407.db2.gz IYHPFURRRICQTR-UHFFFAOYSA-N 0 0 455.426 5.924 50 5 JKBARN Cc1nn(C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c(C)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000012524176 555993402 /nfs/dbraw/zinc/99/34/02/555993402.db2.gz OVWMIHJKTVMSQZ-UHFFFAOYSA-N 0 0 495.561 5.536 50 5 JKBARN CCn1c2ccccc2c2cc([P@@](=Nc3cc([N+](=O)[O-])ccc3C)(N(C)C)C(C)(C)C)ccc21 ZINC000012524736 555994036 /nfs/dbraw/zinc/99/40/36/555994036.db2.gz JVXBWNSNODEFAA-UUWRZZSWSA-N 0 0 476.561 7.464 50 5 JKBARN O=C(NCc1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1 ZINC000012529130 555998416 /nfs/dbraw/zinc/99/84/16/555998416.db2.gz PIZKKBNFBZHQKQ-UHFFFAOYSA-N 0 0 497.517 6.003 50 5 JKBARN O=C(OC[C@@H]1CCCO1)c1ccc2c(c1)N(Cc1cccc([N+](=O)[O-])c1)C(=O)c1ccccc1S2 ZINC000015784919 556004145 /nfs/dbraw/zinc/00/41/45/556004145.db2.gz UTZQWUQKKRNULN-FQEVSTJZSA-N 0 0 490.537 5.242 50 5 JKBARN CC(=O)N1N=C(c2cc(-c3ccccc3)nc3ccccc32)O[C@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000015785684 556004729 /nfs/dbraw/zinc/00/47/29/556004729.db2.gz LREQZIOOABLFQO-VWLOTQADSA-N 0 0 472.888 5.703 50 5 JKBARN CC(=O)N1N=C(c2cc(-c3ccccc3)nc3ccccc32)O[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000015785682 556004772 /nfs/dbraw/zinc/00/47/72/556004772.db2.gz QVRMHWBCCCRKQG-VWLOTQADSA-N 0 0 472.888 5.703 50 5 JKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 ZINC000015799878 556008075 /nfs/dbraw/zinc/00/80/75/556008075.db2.gz OQIMCOQYCBUJGL-SDNWHVSQSA-N 0 0 485.883 6.968 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCc1cc(=O)oc2cc(O)ccc12 ZINC000012540966 556014809 /nfs/dbraw/zinc/01/48/09/556014809.db2.gz DEVLQOOENHICAO-UHFFFAOYSA-N 0 0 475.482 5.047 50 5 JKBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)c1ccc2c(c1)-c1ccccc1C2 ZINC000012541440 556015212 /nfs/dbraw/zinc/01/52/12/556015212.db2.gz CTAQPURCYVBABG-AWEZNQCLSA-N 0 0 484.430 5.411 50 5 JKBARN Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3)nc(C)n2)cc1 ZINC000015838374 556021630 /nfs/dbraw/zinc/02/16/30/556021630.db2.gz QDHLHHFNAIYTRR-UHFFFAOYSA-N 0 0 454.490 5.741 50 5 JKBARN COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccc(F)cc2)c1C ZINC000012546223 556021869 /nfs/dbraw/zinc/02/18/69/556021869.db2.gz UXUYVBMRTBMJCV-MRXNPFEDSA-N 0 0 496.564 5.674 50 5 JKBARN CCN1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])s3)c2-c2nc3ccccc3s2)C1 ZINC000023153871 556024986 /nfs/dbraw/zinc/02/49/86/556024986.db2.gz AJDRFYKAUKTZFZ-UHFFFAOYSA-N 0 0 470.601 5.625 50 5 JKBARN O=C1c2ccccc2C(=CNc2ccccc2[N+](=O)[O-])C(=O)N1c1ccccc1C(F)(F)F ZINC000012558375 556047833 /nfs/dbraw/zinc/04/78/33/556047833.db2.gz VVTYDCIZDMLINZ-SSZFMOIBSA-N 0 0 453.376 5.254 50 5 JKBARN Cc1nn(-c2ccccc2)c(C)c1[P@](=Nc1cc([N+](=O)[O-])ccc1C)(N(C)C)C(C)(C)C ZINC000012559137 556049658 /nfs/dbraw/zinc/04/96/58/556049658.db2.gz OKMYXYXIODMGFI-YTTGMZPUSA-N 0 0 453.527 6.139 50 5 JKBARN COc1ccc([N+](=O)[O-])cc1N[P@](=Nc1cccc(C(F)(F)F)c1)(c1ccncc1)C(C)(C)C ZINC000012559519 556049982 /nfs/dbraw/zinc/04/99/82/556049982.db2.gz KPAZCRXNJQDACZ-UUWRZZSWSA-N 0 0 492.438 7.001 50 5 JKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2[C@@H]2CC(c3ccc(-c4ccccc4)cc3)=NN21 ZINC000012559669 556050328 /nfs/dbraw/zinc/05/03/28/556050328.db2.gz KJKUYBGNIYPVRF-YTMVLYRLSA-N 0 0 461.521 6.678 50 5 JKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2[C@H]2CC(c3ccc(-c4ccccc4)cc3)=NN21 ZINC000012559671 556050331 /nfs/dbraw/zinc/05/03/31/556050331.db2.gz KJKUYBGNIYPVRF-PXJZQJOASA-N 0 0 461.521 6.678 50 5 JKBARN COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccc([N+](=O)[O-])o2)[C@H]3c2ccc(OC)cc2)cc1 ZINC000012560060 556051525 /nfs/dbraw/zinc/05/15/25/556051525.db2.gz UFCFKLZZPZKKNA-JBMBNRJBSA-N 0 0 487.512 5.642 50 5 JKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C(c2ccccc2)C[C@@H]1c1ccc(Br)cc1 ZINC000012560026 556051545 /nfs/dbraw/zinc/05/15/45/556051545.db2.gz XGNZZDSBFVZOGK-HXUWFJFHSA-N 0 0 484.737 6.002 50 5 JKBARN CCCCNc1ccc(C(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)cc1[N+](=O)[O-] ZINC000012560372 556052277 /nfs/dbraw/zinc/05/22/77/556052277.db2.gz AHCFDNBPSVMGBX-UHFFFAOYSA-N 0 0 467.547 5.964 50 5 JKBARN CCOCCCn1c2ccc(C(=O)OCC)cc2nc1SCc1cc(C)ccc1[N+](=O)[O-] ZINC000023433858 556057272 /nfs/dbraw/zinc/05/72/72/556057272.db2.gz HZSWKKLXBUCONC-UHFFFAOYSA-N 0 0 457.552 5.149 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000012563089 556057668 /nfs/dbraw/zinc/05/76/68/556057668.db2.gz OXHYPPGXGDKUJE-UHFFFAOYSA-N 0 0 452.392 5.719 50 5 JKBARN Cc1ccc(O[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c([N+](=O)[O-])n1 ZINC000012563229 556058106 /nfs/dbraw/zinc/05/81/06/556058106.db2.gz KUCLHEKJRAKTBB-SFHVURJKSA-N 0 0 465.815 5.729 50 5 JKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 ZINC000012564720 556060931 /nfs/dbraw/zinc/06/09/31/556060931.db2.gz UXGCZYQIIDMYOW-UHFFFAOYSA-N 0 0 463.291 5.462 50 5 JKBARN O=C(COC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)Nc1ccccc1C(F)(F)F ZINC000012566719 556065029 /nfs/dbraw/zinc/06/50/29/556065029.db2.gz NJWPHFAHRDHQFV-UHFFFAOYSA-N 0 0 494.809 5.855 50 5 JKBARN COc1ccc(-n2c3ccccc3nc2S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000015911846 556065563 /nfs/dbraw/zinc/06/55/63/556065563.db2.gz SOLWLMXMNITFAA-HNNXBMFYSA-N 0 0 478.530 5.070 50 5 JKBARN Cc1nn(-c2ccccc2)c(C)c1[P@@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCCC1)C(C)(C)C ZINC000012575536 556075240 /nfs/dbraw/zinc/07/52/40/556075240.db2.gz XXJQKQLDKVMMGB-MGBGTMOVSA-N 0 0 465.538 6.365 50 5 JKBARN CN(C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)[C@@]1(c2ccccc2Cl)CCCCC1=O ZINC000012584221 556081525 /nfs/dbraw/zinc/08/15/25/556081525.db2.gz QMZCAOVZTJGOAO-AREMUKBSSA-N 0 0 483.996 5.739 50 5 JKBARN O=C1N[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3 ZINC000015947382 556085221 /nfs/dbraw/zinc/08/52/21/556085221.db2.gz NVIBFNLWYGNDJI-XMMPIXPASA-N 0 0 486.553 5.904 50 5 JKBARN C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)cc2[N+](=O)[O-])C1 ZINC000012600086 556090130 /nfs/dbraw/zinc/09/01/30/556090130.db2.gz OOYAQZXLNSFEJO-TXEJJXNPSA-N 0 0 456.757 6.290 50 5 JKBARN Cc1cc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1C ZINC000012622329 556091997 /nfs/dbraw/zinc/09/19/97/556091997.db2.gz JOJWRMGQURJUMO-UHFFFAOYSA-N 0 0 488.422 5.165 50 5 JKBARN CC1CCN(c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012623705 556092244 /nfs/dbraw/zinc/09/22/44/556092244.db2.gz CTLCQZQSNCXKRB-UHFFFAOYSA-N 0 0 499.873 5.299 50 5 JKBARN O=[N+]([O-])c1ccc2nc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)[n-]c2c1 ZINC000015973876 556097307 /nfs/dbraw/zinc/09/73/07/556097307.db2.gz VSHULTONLHASHC-UHFFFAOYSA-N 0 0 469.524 6.749 50 5 aggregator JKBARN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N(Cc2ccc(F)cc2Cl)c2ccc(Cl)cc2)c1 ZINC000015978321 556098137 /nfs/dbraw/zinc/09/81/37/556098137.db2.gz NGDXUZYZNGLHHU-UHFFFAOYSA-N 0 0 489.739 6.090 50 5 JKBARN COc1cc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)ccc1OCc1ccc(Cl)cc1Cl ZINC000012653764 556098754 /nfs/dbraw/zinc/09/87/54/556098754.db2.gz QAWXPOITHNTLME-YCRREMRBSA-N 0 0 487.364 7.269 50 5 JKBARN COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000012657801 556099879 /nfs/dbraw/zinc/09/98/79/556099879.db2.gz KIPIZEKGYMXBMO-HMMYKYKNSA-N 0 0 496.519 6.004 50 5 JKBARN Cc1ccc(NC(=O)[C@@H](OC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000015981822 556100138 /nfs/dbraw/zinc/10/01/38/556100138.db2.gz AHNKZNMOTLBTGU-MHZLTWQESA-N 0 0 480.520 5.958 50 5 JKBARN CCCCCCn1c2ccccc2nc1S[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000012660768 556101028 /nfs/dbraw/zinc/10/10/28/556101028.db2.gz JIBUIJYDGRKPGW-MRXNPFEDSA-N 0 0 456.568 5.653 50 5 JKBARN C[C@@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012696508 556102632 /nfs/dbraw/zinc/10/26/32/556102632.db2.gz KZQSVRBKQYMIDW-MRXNPFEDSA-N 0 0 476.562 6.127 50 5 JKBARN O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000023956692 556105809 /nfs/dbraw/zinc/10/58/09/556105809.db2.gz DXALJGNBMHGDIR-GIJQJNRQSA-N 0 0 473.243 6.178 50 5 JKBARN Cc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c([N+](=O)[O-])c1 ZINC000012857598 556118271 /nfs/dbraw/zinc/11/82/71/556118271.db2.gz MZAPCHSRNUCGAU-UHFFFAOYSA-N 0 0 450.303 5.597 50 5 JKBARN O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)c1ccc(-c2ccccc2)cc1 ZINC000012857787 556118407 /nfs/dbraw/zinc/11/84/07/556118407.db2.gz WOULQRFQBVVLMX-UHFFFAOYSA-N 0 0 456.321 5.151 50 5 JKBARN O=C(CNc1ccc(SC(F)(F)F)cc1[N+](=O)[O-])Nc1cc(C(F)(F)F)ccc1Cl ZINC000016035738 556119299 /nfs/dbraw/zinc/11/92/99/556119299.db2.gz ADFFMYHGWQPTDW-UHFFFAOYSA-N 0 0 473.782 5.930 50 5 JKBARN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000012860484 556119335 /nfs/dbraw/zinc/11/93/35/556119335.db2.gz KVFGDIJNQLHQKX-MRXNPFEDSA-N 0 0 484.622 5.149 50 5 JKBARN Cc1cc(OCC(=O)O[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)ccc1C(C)C ZINC000016044756 556125106 /nfs/dbraw/zinc/12/51/06/556125106.db2.gz CNSBPGKHLDGAKN-VWLOTQADSA-N 0 0 496.947 5.982 50 5 JKBARN CCC(=O)Nc1cccc(C(=O)OCC(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)c1 ZINC000016212960 556129295 /nfs/dbraw/zinc/12/92/95/556129295.db2.gz PICMWNSGFSYAOC-UHFFFAOYSA-N 0 0 482.876 5.429 50 5 JKBARN Cc1cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)c(Cl)c2)ccc1[N+](=O)[O-] ZINC000016283181 556132677 /nfs/dbraw/zinc/13/26/77/556132677.db2.gz GQXPRQHFPPSQGF-UHFFFAOYSA-N 0 0 499.398 5.785 50 5 JKBARN C[C@@H]1C[C@H]1c1ccc(CN(C)C(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000024771668 556153807 /nfs/dbraw/zinc/15/38/07/556153807.db2.gz LIEUSZGAMFPWDU-AUUYWEPGSA-N 0 0 467.909 5.489 50 5 JKBARN Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Nc3c(C)ccc([N+](=O)[O-])c3C)cc12 ZINC000024775090 556154501 /nfs/dbraw/zinc/15/45/01/556154501.db2.gz VFFHLXMYZIFJAX-UHFFFAOYSA-N 0 0 454.939 5.885 50 5 JKBARN O=[N+]([O-])c1cc(COc2cc(Cl)c(Cl)cc2Cl)ccc1Sc1nc2ccccc2s1 ZINC000012961435 556162934 /nfs/dbraw/zinc/16/29/34/556162934.db2.gz KKTHLYBLFPMBAX-UHFFFAOYSA-N 0 0 497.812 7.895 50 5 JKBARN CCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1[N+](=O)[O-])n2CCc1ccc(OC)cc1 ZINC000025151586 556192401 /nfs/dbraw/zinc/19/24/01/556192401.db2.gz VNUSJOGFQFNXRW-UHFFFAOYSA-N 0 0 491.569 5.665 50 5 JKBARN CCOc1cc([N+](=O)[O-])c(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1OC ZINC000013003949 556196306 /nfs/dbraw/zinc/19/63/06/556196306.db2.gz JNGHRRXUBVCGKO-UHFFFAOYSA-N 0 0 475.954 5.285 50 5 JKBARN Cn1c(=O)c2c(-c3cccs3)csc2nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000013007188 556198771 /nfs/dbraw/zinc/19/87/71/556198771.db2.gz LADCDUJMWUUGSH-UHFFFAOYSA-N 0 0 492.991 5.016 50 5 JKBARN CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@H]1CCC ZINC000016994565 556198924 /nfs/dbraw/zinc/19/89/24/556198924.db2.gz FXMQFUVZDQRIIR-GJZUVCINSA-N 0 0 478.549 5.031 50 5 JKBARN O=C(COC(=O)c1ccc([N+](=O)[O-])s1)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 ZINC000025397424 556213407 /nfs/dbraw/zinc/21/34/07/556213407.db2.gz ASNFGNMFXZZCLG-QFIPXVFZSA-N 0 0 485.521 5.344 50 5 JKBARN COc1ccc(-n2c3ccccc3nc2SCc2cc(=O)oc3ccc4ccccc4c23)cc1 ZINC000025424714 556214694 /nfs/dbraw/zinc/21/46/94/556214694.db2.gz PNHDGPGXUAGDEA-UHFFFAOYSA-N 0 0 464.546 6.586 50 5 JKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000025576334 556222885 /nfs/dbraw/zinc/22/28/85/556222885.db2.gz SJJAGJCMTQKWHF-GMAHTHKFSA-N 0 0 454.313 6.318 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000025577044 556223396 /nfs/dbraw/zinc/22/33/96/556223396.db2.gz MRKKITPQJQBXCT-RSXGOPAZSA-N 0 0 455.901 6.644 50 5 JKBARN COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000025581951 556225546 /nfs/dbraw/zinc/22/55/46/556225546.db2.gz JWDBQQBFNKFKTA-JTHBVZDNSA-N 0 0 480.318 5.608 50 5 JKBARN O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 ZINC000025583635 556226440 /nfs/dbraw/zinc/22/64/40/556226440.db2.gz LROLJJVBSLPBOB-UHFFFAOYSA-N 0 0 495.358 5.580 50 5 JKBARN O=[N+]([O-])c1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)ccc1Cl ZINC000025783124 556235024 /nfs/dbraw/zinc/23/50/24/556235024.db2.gz PAAIUGNSQIYPMJ-SIKLNZKXSA-N 0 0 484.737 6.253 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000025783190 556235057 /nfs/dbraw/zinc/23/50/57/556235057.db2.gz GYNSJUQPSOZRNE-NZQKXSOJSA-N 0 0 470.312 6.153 50 5 JKBARN O=[N+]([O-])c1cc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)ccc1Cl ZINC000025783128 556235111 /nfs/dbraw/zinc/23/51/11/556235111.db2.gz PAAIUGNSQIYPMJ-DENIHFKCSA-N 0 0 484.737 6.253 50 5 JKBARN O=C(CSc1nnc(-c2c[nH]c3ccccc32)n1-c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000017200832 556239785 /nfs/dbraw/zinc/23/97/85/556239785.db2.gz ZNMXUGCZGKRMCQ-UHFFFAOYSA-N 0 0 488.504 5.194 50 5 JKBARN CCOC(=O)c1c(C)n(-c2ccccc2)c2c1cc(OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc21 ZINC000017297426 556252724 /nfs/dbraw/zinc/25/27/24/556252724.db2.gz LSBQQSYONPLPLN-UHFFFAOYSA-N 0 0 494.503 6.396 50 5 JKBARN O=C(Nc1nc(-c2cccs2)c(NC(=O)c2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000027015848 556268164 /nfs/dbraw/zinc/26/81/64/556268164.db2.gz JDCIXABUDINZDG-UHFFFAOYSA-N 0 0 484.946 5.938 50 5 JKBARN COc1cccc(CN(C)Cn2nc(-c3ccc([N+](=O)[O-])cc3)n(-c3ccccc3)c2=S)c1OC ZINC000013072598 556271505 /nfs/dbraw/zinc/27/15/05/556271505.db2.gz IDAITBUPTNMJJJ-UHFFFAOYSA-N 0 0 491.573 5.085 50 5 JKBARN O=C(Nc1nc(-c2ccccc2Cl)cs1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000013073449 556273227 /nfs/dbraw/zinc/27/32/27/556273227.db2.gz LFUJMIWXJGGFMI-UHFFFAOYSA-N 0 0 456.955 6.004 50 5 JKBARN O=C(N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1cccc2ccccc21 ZINC000027469177 556279015 /nfs/dbraw/zinc/27/90/15/556279015.db2.gz GARUVIWMVQSLIS-GOSISDBHSA-N 0 0 497.791 5.161 50 5 JKBARN Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1[N+](=O)[O-] ZINC000027473387 556279824 /nfs/dbraw/zinc/27/98/24/556279824.db2.gz DGGHUBVZVJULCN-UHFFFAOYSA-N 0 0 497.261 5.634 50 5 JKBARN CC(=O)Nc1ccc(Nc2c(C(=O)Nc3ccc(Cl)cc3)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000027497307 556280847 /nfs/dbraw/zinc/28/08/47/556280847.db2.gz SYDBWIVOXXKXQX-UHFFFAOYSA-N 0 0 469.841 5.111 50 5 JKBARN Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2Br)cccc1-c1nc2ncccc2o1 ZINC000027500796 556281359 /nfs/dbraw/zinc/28/13/59/556281359.db2.gz CCAPFPOJJFHIJG-UHFFFAOYSA-N 0 0 453.252 5.121 50 5 JKBARN O=C(Nc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Br)c1)c1cccc(Cl)c1 ZINC000027500856 556281395 /nfs/dbraw/zinc/28/13/95/556281395.db2.gz BWAQXHYKWUMTKY-UHFFFAOYSA-N 0 0 474.698 5.515 50 5 JKBARN O=C(Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000027501102 556281803 /nfs/dbraw/zinc/28/18/03/556281803.db2.gz FBTNCNVOGPQJCS-UHFFFAOYSA-N 0 0 462.676 6.616 50 5 JKBARN Cc1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1 ZINC000027521006 556283929 /nfs/dbraw/zinc/28/39/29/556283929.db2.gz XNJYIHVMAMNNEW-XKZIYDEJSA-N 0 0 494.345 5.384 50 5 JKBARN CCCCc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1 ZINC000027521135 556284205 /nfs/dbraw/zinc/28/42/05/556284205.db2.gz MPUNCLZYVFHZSB-XYGWBWBKSA-N 0 0 475.520 5.795 50 5 JKBARN O=C(Nc1ccc(Cl)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000027521916 556285071 /nfs/dbraw/zinc/28/50/71/556285071.db2.gz QYRLDJXPBOTYQG-JAIQZWGSSA-N 0 0 474.275 5.450 50 5 JKBARN Cc1cc(C)cc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000027522053 556285309 /nfs/dbraw/zinc/28/53/09/556285309.db2.gz WRCUQPDIGKBDMG-UUYOSTAYSA-N 0 0 494.891 5.183 50 5 JKBARN Cc1c(Cl)cccc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1F ZINC000027522073 556285670 /nfs/dbraw/zinc/28/56/70/556285670.db2.gz QZVDBOGHLZYPCB-BKUYFWCQSA-N 0 0 453.857 5.105 50 5 JKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2F)cc1Cl ZINC000027522097 556285736 /nfs/dbraw/zinc/28/57/36/556285736.db2.gz IGTIJODFPKKSRD-MTJSOVHGSA-N 0 0 453.857 5.105 50 5 JKBARN O=C(Nc1cc(Cl)cc(Cl)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1F ZINC000027522206 556285818 /nfs/dbraw/zinc/28/58/18/556285818.db2.gz YJTHNEWFYCYVLC-UKWGHVSLSA-N 0 0 474.275 5.450 50 5 JKBARN O=C(Nc1ccccc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Cl)c1 ZINC000027522273 556286087 /nfs/dbraw/zinc/28/60/87/556286087.db2.gz VKKWMJXTRMIXIO-NDENLUEZSA-N 0 0 456.285 5.311 50 5 JKBARN COc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)ccc3o2)cc1 ZINC000027527396 556287780 /nfs/dbraw/zinc/28/77/80/556287780.db2.gz OQWNGDONLOMSDA-UHFFFAOYSA-N 0 0 455.426 5.924 50 5 JKBARN O=C1S/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Br)cc1 ZINC000018128206 556291943 /nfs/dbraw/zinc/29/19/43/556291943.db2.gz GNZPLLQPFOIATB-UNOMPAQXSA-N 0 0 484.331 5.385 50 5 JKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)NCc1ccc(Cl)cc1 ZINC000013096892 556292061 /nfs/dbraw/zinc/29/20/61/556292061.db2.gz JDTUHRVBHFKYCO-UHFFFAOYSA-N 0 0 482.949 5.004 50 5 JKBARN Cc1csc(Sc2ccc(C(=O)OCC(=O)C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])n1 ZINC000013098619 556297738 /nfs/dbraw/zinc/29/77/38/556297738.db2.gz FHBWETSSKQFVGF-UHFFFAOYSA-N 0 0 472.588 5.453 50 5 JKBARN CCc1cc2c(COC(=O)c3ccc(Sc4nc(C)cs4)c([N+](=O)[O-])c3)cc(=O)oc2cc1O ZINC000013102672 556303986 /nfs/dbraw/zinc/30/39/86/556303986.db2.gz KAQWZPACTXNDNY-UHFFFAOYSA-N 0 0 498.538 5.242 50 5 JKBARN O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)c1cc([N+](=O)[O-])c[nH]1 ZINC000013128945 556350071 /nfs/dbraw/zinc/35/00/71/556350071.db2.gz FIHLZNUGVCTKLD-UHFFFAOYSA-N 0 0 460.437 5.315 50 5 JKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2ccccc2nc2c1C[C@@H](C(C)(C)C)CC2 ZINC000013129061 556350749 /nfs/dbraw/zinc/35/07/49/556350749.db2.gz MSPIKEIZRKBLBR-INIZCTEOSA-N 0 0 491.544 5.098 50 5 JKBARN C[C@H](OC(=O)c1c2ccccc2nc2c1C[C@@H](C(C)(C)C)CC2)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000013129559 556353024 /nfs/dbraw/zinc/35/30/24/556353024.db2.gz NDQUMBDKEWLPHN-IRXDYDNUSA-N 0 0 475.545 5.478 50 5 JKBARN Cc1cc(C)c(NC(=O)CCCOC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)c(C)c1 ZINC000013130393 556355453 /nfs/dbraw/zinc/35/54/53/556355453.db2.gz ORPTYXKQKDDBOU-QGZVFWFLSA-N 0 0 467.566 5.332 50 5 JKBARN O=C(Nc1ccc(N2C(=O)c3cccc4cccc(c43)C2=O)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000013131442 556357432 /nfs/dbraw/zinc/35/74/32/556357432.db2.gz JXTRMSHPPBGIQZ-UHFFFAOYSA-N 0 0 471.856 5.454 50 5 JKBARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)Nc1ccccc1-c1ccccc1 ZINC000013134415 556363191 /nfs/dbraw/zinc/36/31/91/556363191.db2.gz GEDNJNXZFDBXCZ-UHFFFAOYSA-N 0 0 460.562 6.434 50 5 JKBARN C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000013137905 556368932 /nfs/dbraw/zinc/36/89/32/556368932.db2.gz DFLKZKUWYPQBFT-MRXNPFEDSA-N 0 0 477.521 5.160 50 5 JKBARN COc1ccc(-c2nc3c(sc4nc(C)cc(C)c43)c3c4cc5c(cc4oc(=O)c23)CCC5)cc1 ZINC000032634067 556454977 /nfs/dbraw/zinc/45/49/77/556454977.db2.gz BYVQCWLTXAJAGE-UHFFFAOYSA-N 0 0 478.573 6.885 50 5 JKBARN COP(=Nc1ccc([N+](=O)[O-])cc1)(OC)C1=C(N2CCOCC2)/C(=C\c2ccccc2)CCC1 ZINC000032690928 556470842 /nfs/dbraw/zinc/47/08/42/556470842.db2.gz AXIKMNGFPJGLPG-VZCXRCSSSA-N 0 0 483.505 6.362 50 5 JKBARN Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)c3)nc2c1 ZINC000008590694 562942662 /nfs/dbraw/zinc/94/26/62/562942662.db2.gz VXCDTCFDGZMHTA-UHFFFAOYSA-N 0 0 484.556 6.508 50 5 JKBARN Cc1ccc2oc(-c3cccc(NC(=O)c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)c3)nc2c1 ZINC000008590684 562942664 /nfs/dbraw/zinc/94/26/64/562942664.db2.gz WBFSXIYJQFXHOE-UHFFFAOYSA-N 0 0 470.529 6.200 50 5 JKBARN Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccc(C)cc2)cc([N+](=O)[O-])c1 ZINC000008682554 562951520 /nfs/dbraw/zinc/95/15/20/562951520.db2.gz ULRUVDSCAVVGFC-UHFFFAOYSA-N 0 0 473.873 5.181 50 5 aggregator JKBARN O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000008687941 562953620 /nfs/dbraw/zinc/95/36/20/562953620.db2.gz HQPQJXCJJPBFFY-UHFFFAOYSA-N 0 0 476.514 5.086 50 5 JKBARN Cc1oc2cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc2c(=O)c1-c1ccc([N+](=O)[O-])cc1 ZINC000008691495 562954155 /nfs/dbraw/zinc/95/41/55/562954155.db2.gz GQZKGYOUCNWEFN-QFIPXVFZSA-N 0 0 496.516 5.131 50 5 aggregator JKBARN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN21 ZINC000036319058 563125799 /nfs/dbraw/zinc/12/57/99/563125799.db2.gz AEMQDLSNILVURF-YIIHUHPWSA-N 0 0 499.592 5.030 50 5 JKBARN Cc1cc(C)c(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000008450923 569590980 /nfs/dbraw/zinc/59/09/80/569590980.db2.gz RYBXJZGLIFTSSQ-UHFFFAOYSA-N 0 0 456.527 5.554 50 5 JKBARN O=c1c2cn(-c3ccc(F)c(F)c3F)c3cc(Cl)c([N+](=O)[O-])cc3c-2nn1-c1ccccc1 ZINC000008453948 569591342 /nfs/dbraw/zinc/59/13/42/569591342.db2.gz RXLAYASAKUBUNH-UHFFFAOYSA-N 0 0 470.794 5.260 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)n1 ZINC000008455453 569591711 /nfs/dbraw/zinc/59/17/11/569591711.db2.gz WZHHHDJSUCNATG-NFZZKQDCSA-N 0 0 455.518 5.248 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)n1 ZINC000008455602 569591715 /nfs/dbraw/zinc/59/17/15/569591715.db2.gz ISUVVAXPXKUSAN-ZMPHDFLXSA-N 0 0 491.498 5.526 50 5 JKBARN CCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-] ZINC000055526922 569592144 /nfs/dbraw/zinc/59/21/44/569592144.db2.gz RTWPMYJKFRDVEV-UHFFFAOYSA-N 0 0 494.979 5.221 50 5 JKBARN COc1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000008705597 569594209 /nfs/dbraw/zinc/59/42/09/569594209.db2.gz WNFVCJLLRODVKU-GRSHGNNSSA-N 0 0 476.938 5.528 50 5 JKBARN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)o1 ZINC000008717641 569596658 /nfs/dbraw/zinc/59/66/58/569596658.db2.gz IBQFWMBTLOMZAQ-GHTZIAJQSA-N 0 0 454.280 5.501 50 5 JKBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2c4ccccc4cc4ccccc42)N3)C1 ZINC000008722164 569598817 /nfs/dbraw/zinc/59/88/17/569598817.db2.gz IHOHCOCXZAJRRL-QHCPKHFHSA-N 0 0 457.555 5.423 50 5 JKBARN Cc1c(-c2ccccc2)nc2c(Cl)cccc2c1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008722277 569598899 /nfs/dbraw/zinc/59/88/99/569598899.db2.gz HWTHFLOXOYTTGL-UHFFFAOYSA-N 0 0 460.873 5.812 50 5 JKBARN CC[C@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000008722231 569598932 /nfs/dbraw/zinc/59/89/32/569598932.db2.gz PNUOHZZYYZHDBV-MDBUFAAASA-N 0 0 476.938 5.671 50 5 JKBARN COc1cc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc2c1OC(c1ccccc1)(c1ccccc1)O2 ZINC000008729803 569601572 /nfs/dbraw/zinc/60/15/72/569601572.db2.gz GTHRBSBYHVVDIA-UHFFFAOYSA-N 0 0 469.449 5.495 50 5 JKBARN CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)/C=C\c3cccc([N+](=O)[O-])c3)c2C(=O)OC)C1 ZINC000033525563 569627289 /nfs/dbraw/zinc/62/72/89/569627289.db2.gz QBNFUIRPHGCBFI-HMWXGYMHSA-N 0 0 456.564 5.636 50 5 JKBARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)Nc1cccc(Br)c1 ZINC000033722310 569632062 /nfs/dbraw/zinc/63/20/62/569632062.db2.gz AFFUZVGPXXTNOU-UHFFFAOYSA-N 0 0 463.360 5.529 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 ZINC000033783708 569634904 /nfs/dbraw/zinc/63/49/04/569634904.db2.gz HOTFKOAJFROKNP-UNMCSNQZSA-N 0 0 484.737 6.253 50 5 JKBARN CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000033834185 569635866 /nfs/dbraw/zinc/63/58/66/569635866.db2.gz JPTRIYREWVKFRO-OJLQRUNKSA-N 0 0 453.539 5.105 50 5 JKBARN O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Br)cc2)[C@H]([N+](=O)[O-])[C@H]2C=Cc3ccccc3N21 ZINC000033914366 569637434 /nfs/dbraw/zinc/63/74/34/569637434.db2.gz TWHRUEBSETZMFV-YCAMKHIRSA-N 0 0 475.342 5.345 50 5 JKBARN Brc1cnc2c(c1)c(Br)c(Br)c1cc(Br)cnc12 ZINC000034561122 569640303 /nfs/dbraw/zinc/64/03/03/569640303.db2.gz BAPJVWLAFSQLNX-UHFFFAOYSA-N 0 0 495.794 5.833 50 5 JKBARN O=[N+]([O-])c1ccc(CN2CCC(N(c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000034678780 569642523 /nfs/dbraw/zinc/64/25/23/569642523.db2.gz YDTVRSOXZXOZJZ-UHFFFAOYSA-N 0 0 485.993 5.108 50 5 JKBARN Cc1ccc(N(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)S(=O)(=O)c2ccccc2C)cc1 ZINC000034678791 569642606 /nfs/dbraw/zinc/64/26/06/569642606.db2.gz BQJOORVXRVNRBW-UHFFFAOYSA-N 0 0 479.602 5.072 50 5 JKBARN COc1ccc(N(C(=O)c2ccccc2)C2CCN(Cc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000034683224 569644338 /nfs/dbraw/zinc/64/43/38/569644338.db2.gz IZRSZOBJZZFDMN-UHFFFAOYSA-N 0 0 479.964 5.568 50 5 JKBARN Cc1ccc(C(=O)Nc2ccc(N3CCCN(Cc4cccc(Cl)c4F)C3=O)cc2)cc1[N+](=O)[O-] ZINC000034734604 569653728 /nfs/dbraw/zinc/65/37/28/569653728.db2.gz VVOURINTWAGBDN-UHFFFAOYSA-N 0 0 496.926 5.780 50 5 JKBARN Cc1cc(C)cc(CN2CCCN(c3cccc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)c3)C2=O)c1 ZINC000034735565 569653999 /nfs/dbraw/zinc/65/39/99/569653999.db2.gz GKGNLPQOTMHEIG-UHFFFAOYSA-N 0 0 472.545 5.605 50 5 JKBARN Cc1cc(Oc2nc(N3CCC(C)CC3)nc3c2CN(Cc2ccc([N+](=O)[O-])cc2)CC3)ccc1F ZINC000034755544 569655893 /nfs/dbraw/zinc/65/58/93/569655893.db2.gz XBTULIRMQGHNOQ-UHFFFAOYSA-N 0 0 491.567 5.419 50 5 JKBARN O=[N+]([O-])c1ccc(CN2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)cc1 ZINC000034755532 569655904 /nfs/dbraw/zinc/65/59/04/569655904.db2.gz GJWIMYPOCDTQQL-UHFFFAOYSA-N 0 0 481.503 5.004 50 5 JKBARN CC1CCN(c2nc3c(c(Oc4cccc(F)c4)n2)CN(Cc2ccccc2[N+](=O)[O-])CC3)CC1 ZINC000034755739 569656008 /nfs/dbraw/zinc/65/60/08/569656008.db2.gz SPMVBAJLLJENMC-UHFFFAOYSA-N 0 0 477.540 5.111 50 5 JKBARN COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cc([N+](=O)[O-])ccc3C)cc1)=NCC2 ZINC000035079871 569674327 /nfs/dbraw/zinc/67/43/27/569674327.db2.gz PSWXUOSESKPARA-UHFFFAOYSA-N 0 0 474.517 5.152 50 5 JKBARN O=C(c1ccccc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000035165848 569677146 /nfs/dbraw/zinc/67/71/46/569677146.db2.gz CPCVLAVLDOABTR-AALWMKDKSA-N 0 0 487.943 5.157 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000035325044 569680715 /nfs/dbraw/zinc/68/07/15/569680715.db2.gz XNMPGGAHPABWBL-FQEVSTJZSA-N 0 0 466.975 6.789 50 5 JKBARN Cc1oc(-c2ccc(Cl)cc2[N+](=O)[O-])cc1-c1nn2c(nnc2-c2cccc(C)c2)s1 ZINC000067299860 569686465 /nfs/dbraw/zinc/68/64/65/569686465.db2.gz YCEXIRCHIACCQZ-UHFFFAOYSA-N 0 0 451.895 5.958 50 5 JKBARN O=C(Oc1ccc2oc(Cc3ccccc3)c(C(=O)c3ccc([N+](=O)[O-])cc3)c2c1)c1ccccc1 ZINC000068705053 569691689 /nfs/dbraw/zinc/69/16/89/569691689.db2.gz LOZJDOIRWXJWLT-UHFFFAOYSA-N 0 0 477.472 6.382 50 5 JKBARN O=[N+]([O-])c1ccc2c(c1)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000075629591 569704632 /nfs/dbraw/zinc/70/46/32/569704632.db2.gz BRLUMRGDIVZAAI-UHFFFAOYSA-N 0 0 482.543 6.847 50 5 JKBARN CC(C)c1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCC2)cc1 ZINC000079189020 569707077 /nfs/dbraw/zinc/70/70/77/569707077.db2.gz ZAKGOBIMFWSUPI-UHFFFAOYSA-N 0 0 455.558 7.015 50 5 biogenic JKBARN O=c1[nH]n(C2CCCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3ccc4c(c3)OCO4)c12 ZINC000079193700 569707277 /nfs/dbraw/zinc/70/72/77/569707277.db2.gz NHKSTHZOHULNKU-UHFFFAOYSA-N 0 0 471.513 6.011 50 5 biogenic JKBARN Cc1ccc(-n2c(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)nnc2SCc2cccc(C)c2)cc1 ZINC000035706579 569707500 /nfs/dbraw/zinc/70/75/00/569707500.db2.gz WABOBJUGGIAXOV-UHFFFAOYSA-N 0 0 488.573 5.406 50 5 JKBARN O=c1[nH]n(C2CCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3cccc4cccnc43)c12 ZINC000079485147 569707503 /nfs/dbraw/zinc/70/75/03/569707503.db2.gz WYUMVMZEJZMWDL-UHFFFAOYSA-N 0 0 464.525 6.852 50 5 JKBARN Cc1c2oc3c(nc4c(c(=O)[nH]n4C4CCCCCCC4)c3-c3ccc4c(c3)OCCO4)c2ccc1O ZINC000079494276 569707538 /nfs/dbraw/zinc/70/75/38/569707538.db2.gz BPJXETBIZIXHMI-UHFFFAOYSA-N 0 0 499.567 6.774 50 5 JKBARN O=c1[nH]n(C2CCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3cc4ccccc4[nH]c3=O)c12 ZINC000079491511 569707647 /nfs/dbraw/zinc/70/76/47/569707647.db2.gz UBJKSZOVLOIWAG-UHFFFAOYSA-N 0 0 466.497 5.343 50 5 JKBARN COc1cc(-c2c3oc4c(ccc(O)c4C)c3nc3c2c(=O)[nH]n3C2CCCCCC2)ccc1O ZINC000079494688 569707662 /nfs/dbraw/zinc/70/76/62/569707662.db2.gz ZYJBHUYDLDZAAD-UHFFFAOYSA-N 0 0 473.529 6.327 50 5 JKBARN Cc1c2oc3c(nc4c(c(=O)[nH]n4C4CCCCCCC4)c3-c3ccc(O)cc3)c2ccc1O ZINC000079501467 569707700 /nfs/dbraw/zinc/70/77/00/569707700.db2.gz ZHUDWGOXDKCIRB-UHFFFAOYSA-N 0 0 457.530 6.708 50 5 JKBARN COc1cccc(Cn2cccc2CN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)c1 ZINC000035729268 569708961 /nfs/dbraw/zinc/70/89/61/569708961.db2.gz MHOZDBKCZLDXIO-UHFFFAOYSA-N 0 0 462.550 5.820 50 5 JKBARN CCCCCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc([N+](=O)[O-])cc1 ZINC000035844998 569715842 /nfs/dbraw/zinc/71/58/42/569715842.db2.gz WRGRQAVXTSTTIW-UHFFFAOYSA-N 0 0 477.605 5.760 50 5 JKBARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]3CSCN3[C@]23C(=O)Nc2ccc(C)cc23)cc1 ZINC000035851961 569716748 /nfs/dbraw/zinc/71/67/48/569716748.db2.gz DCAZCKMMEAPQGQ-GIBNYFNHSA-N 0 0 499.592 5.030 50 5 JKBARN Cc1c(NC(=O)COC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cccc1[N+](=O)[O-] ZINC000089540514 569718714 /nfs/dbraw/zinc/71/87/14/569718714.db2.gz WCZARGGNNWYEED-UHFFFAOYSA-N 0 0 458.392 5.385 50 5 JKBARN Cc1nc(-c2ccc(F)cc2)sc1C(=O)N(C)Cc1nc(-c2cccc([N+](=O)[O-])c2)c(C)[nH]1 ZINC000089547807 569718837 /nfs/dbraw/zinc/71/88/37/569718837.db2.gz JCDURYURCIJWRK-UHFFFAOYSA-N 0 0 465.510 5.137 50 5 JKBARN Cc1ccc(-n2c(SCc3cc([N+](=O)[O-])cc4c3OCOC4)nnc2-c2cccc(C)c2)cc1 ZINC000089643097 569719216 /nfs/dbraw/zinc/71/92/16/569719216.db2.gz BFDZWYANRPBQTO-UHFFFAOYSA-N 0 0 474.542 5.618 50 5 JKBARN CC(C)(C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872488 569719446 /nfs/dbraw/zinc/71/94/46/569719446.db2.gz LNPKBVAPSFPNAF-HSZRJFAPSA-N 0 0 455.558 6.035 50 5 JKBARN CCN1CCN(C(=O)C[C@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccccc2)CC1 ZINC000035872515 569719455 /nfs/dbraw/zinc/71/94/55/569719455.db2.gz UFCPUNJXXNXSBK-SANMLTNESA-N 0 0 496.611 5.284 50 5 JKBARN CC(C)(C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872487 569719462 /nfs/dbraw/zinc/71/94/62/569719462.db2.gz LNPKBVAPSFPNAF-QHCPKHFHSA-N 0 0 455.558 6.035 50 5 JKBARN C[C@@H]1CN(C(=O)C[C@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccccc2)C[C@H](C)O1 ZINC000035872539 569719477 /nfs/dbraw/zinc/71/94/77/569719477.db2.gz FMJPNJFNGCKPHJ-VRUMLPLGSA-N 0 0 497.595 5.756 50 5 JKBARN CC(C)CNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872555 569719484 /nfs/dbraw/zinc/71/94/84/569719484.db2.gz RTODXEIFVRTMBE-XMMPIXPASA-N 0 0 473.548 6.031 50 5 JKBARN C[C@@H]1CN(C(=O)C[C@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccccc2)C[C@@H](C)O1 ZINC000035872541 569719487 /nfs/dbraw/zinc/71/94/87/569719487.db2.gz FMJPNJFNGCKPHJ-DRLORSAXSA-N 0 0 497.595 5.756 50 5 JKBARN COCCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872591 569719582 /nfs/dbraw/zinc/71/95/82/569719582.db2.gz LAMYPHORUBOUCJ-XMMPIXPASA-N 0 0 489.547 5.412 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)N1CCOCC1 ZINC000035872571 569719589 /nfs/dbraw/zinc/71/95/89/569719589.db2.gz CACCCRDKNGGKQW-XMMPIXPASA-N 0 0 487.531 5.118 50 5 JKBARN CC[C@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872611 569719612 /nfs/dbraw/zinc/71/96/12/569719612.db2.gz NLBGRUNQPDVEPR-CYFREDJKSA-N 0 0 473.548 6.174 50 5 JKBARN CC(C)[C@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872599 569719615 /nfs/dbraw/zinc/71/96/15/569719615.db2.gz MDRPHBGWNLPALT-CPJSRVTESA-N 0 0 487.575 6.420 50 5 JKBARN CC(C)[C@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872674 569719625 /nfs/dbraw/zinc/71/96/25/569719625.db2.gz KPEBNQCBNAYMJM-CPJSRVTESA-N 0 0 487.575 6.420 50 5 JKBARN O=[N+]([O-])c1cc(CSc2nnc(-c3ccc(F)cc3)n2-c2ccc(F)cc2)c2c(c1)COCO2 ZINC000089793873 569719819 /nfs/dbraw/zinc/71/98/19/569719819.db2.gz ZVLWKKMYWQLSFH-UHFFFAOYSA-N 0 0 482.468 5.280 50 5 JKBARN O=[N+]([O-])c1ccc2c(c1)c(Br)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000091365430 569721345 /nfs/dbraw/zinc/72/13/45/569721345.db2.gz PDUHZXZECHMGLL-UHFFFAOYSA-N 0 0 484.353 6.547 50 5 JKBARN Cc1ccc([C@@H](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2cn(C)c3ccccc23)cc1 ZINC000035891642 569722157 /nfs/dbraw/zinc/72/21/57/569722157.db2.gz WTQRPNCTAMYJNK-AREMUKBSSA-N 0 0 482.584 5.266 50 5 JKBARN CCCCc1nc2sc3c(c2c(N2CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC2)n1)CCCCC3 ZINC000035893315 569722661 /nfs/dbraw/zinc/72/26/61/569722661.db2.gz IHTADWGPSGDVJU-UHFFFAOYSA-N 0 0 493.633 5.173 50 5 JKBARN COc1ccc2[nH]c(=O)c(-c3c4oc5cc(O)ccc5c4nc4c3c(=O)[nH]n4C3CCCC3)cc2c1 ZINC000095476871 569724361 /nfs/dbraw/zinc/72/43/61/569724361.db2.gz LIYGPLGWBGTIFW-UHFFFAOYSA-N 0 0 482.496 5.374 50 5 JKBARN O=c1[nH]n(C2CCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3ccc4c(c3)OCCO4)c12 ZINC000095477467 569724406 /nfs/dbraw/zinc/72/44/06/569724406.db2.gz IAENPLMZJFQZHD-UHFFFAOYSA-N 0 0 457.486 5.685 50 5 JKBARN COc1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCC2)c2ccccc12 ZINC000095480898 569724709 /nfs/dbraw/zinc/72/47/09/569724709.db2.gz HYXWSZNOXVFSGR-UHFFFAOYSA-N 0 0 465.509 6.686 50 5 JKBARN Cc1ccc(C(=O)Nc2ccccc2[C@@H]2SCC(=O)N2c2ccccc2F)cc1[N+](=O)[O-] ZINC000035910102 569725425 /nfs/dbraw/zinc/72/54/25/569725425.db2.gz DUHNUBWKSBVOFR-QHCPKHFHSA-N 0 0 451.479 5.073 50 5 JKBARN Cc1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)cc1 ZINC000035910870 569726103 /nfs/dbraw/zinc/72/61/03/569726103.db2.gz WMWKIRLTACKCTP-HSZRJFAPSA-N 0 0 467.934 5.588 50 5 JKBARN CCOc1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)cc1 ZINC000035912156 569727295 /nfs/dbraw/zinc/72/72/95/569727295.db2.gz HVDJKLDJROQDCH-VWLOTQADSA-N 0 0 477.542 5.333 50 5 JKBARN Cc1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)c(C)c1 ZINC000035912233 569727307 /nfs/dbraw/zinc/72/73/07/569727307.db2.gz UTRWPJZAWIEPPX-XMMPIXPASA-N 0 0 481.961 5.896 50 5 JKBARN Cc1ccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1 ZINC000035912294 569727387 /nfs/dbraw/zinc/72/73/87/569727387.db2.gz VXDUWDRLWKXIPW-QHCPKHFHSA-N 0 0 467.934 5.588 50 5 JKBARN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C/C=C/c1ccccc1 ZINC000095676735 569728473 /nfs/dbraw/zinc/72/84/73/569728473.db2.gz PNFWAZAOTJQFFQ-QPJJXVBHSA-N 0 0 460.358 5.445 50 5 JKBARN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=Cc1ccccc1Cl ZINC000095681999 569728627 /nfs/dbraw/zinc/72/86/27/569728627.db2.gz NTKRQRUYXJMTOM-UHFFFAOYSA-N 0 0 468.765 5.542 50 5 JKBARN O=C(Nc1ccc([C@H]2SCC(=O)N2c2ccc3c(c2)CCC3)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000035925223 569728667 /nfs/dbraw/zinc/72/86/67/569728667.db2.gz MVOHWEGKMQUDJZ-RUZDIDTESA-N 0 0 493.972 5.768 50 5 JKBARN Cc1c2oc3c(nc4c(cnn4C(C)C)c3-c3cc4cccc5c4n(c3=O)CC5)c2ccc1O ZINC000096115688 569734614 /nfs/dbraw/zinc/73/46/14/569734614.db2.gz VKHOFYUVWRVRAL-UHFFFAOYSA-N 0 0 450.498 5.464 50 5 biogenic JKBARN COc1ccc2cc(-c3c4cnn(C(C)C)c4nc4c5ccc(O)c(C)c5oc43)c(=O)n(C)c2c1 ZINC000096116289 569735206 /nfs/dbraw/zinc/73/52/06/569735206.db2.gz OZMUBEBGFUTKPI-UHFFFAOYSA-N 0 0 468.513 5.453 50 5 biogenic JKBARN CCOP(=O)(OCC)[C@H](Nc1ccc([N+](=O)[O-])cc1)c1coc2cc(C)c(Cl)cc2c1=O ZINC000096582262 569741937 /nfs/dbraw/zinc/74/19/37/569741937.db2.gz VZQPIFSCXVMKKB-NRFANRHFSA-N 0 0 480.841 6.040 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4ccc(C)cc4)CCC[C@H]3[C@H]2c2ccc(C)cc2)n1 ZINC000097437076 569744919 /nfs/dbraw/zinc/74/49/19/569744919.db2.gz JUQKZCJFATZVTA-RLANVGCZSA-N 0 0 483.572 5.865 50 5 JKBARN O=C1S/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1c(F)cccc1Cl ZINC000098087004 569750482 /nfs/dbraw/zinc/75/04/82/569750482.db2.gz KLQHYTWFFKCCSE-UUYOSTAYSA-N 0 0 498.919 6.203 50 5 JKBARN O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(Cl)cc1Cl ZINC000098087108 569750651 /nfs/dbraw/zinc/75/06/51/569750651.db2.gz JJKLWCDWCCZCKC-UHFFFAOYSA-N 0 0 466.074 5.618 50 5 JKBARN O=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccc3c(c1)Cc1ccccc1-3)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2 ZINC000100038552 569751812 /nfs/dbraw/zinc/75/18/12/569751812.db2.gz XNWFIGMQGJHVFZ-RMORIDSASA-N 0 0 477.432 6.552 50 5 JKBARN CCc1c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)c1C)c(CC)c5C)c(CC)c4C)c(CC)c3C ZINC000100041480 569751842 /nfs/dbraw/zinc/75/18/42/569751842.db2.gz VIXIHEJFGRACDI-UHFFFAOYSA-N 0 0 478.684 8.353 50 5 JKBARN O=C(Nc1ccccc1Cl)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000100369447 569758228 /nfs/dbraw/zinc/75/82/28/569758228.db2.gz JHFMPAVJZKPHCI-UHFFFAOYSA-N 0 0 457.786 5.061 50 5 JKBARN Cc1cc(C)c2oc(=O)cc(-c3oc4ccccc4c3NC(=O)c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000100654766 569766130 /nfs/dbraw/zinc/76/61/30/569766130.db2.gz DXKYQIGENZIVSX-UHFFFAOYSA-N 0 0 454.438 5.984 50 5 JKBARN Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@]3(C)c2cccc([N+](=O)[O-])c2)cc1 ZINC000100707903 569767357 /nfs/dbraw/zinc/76/73/57/569767357.db2.gz ZMQNTCINIGCPPI-ISKFKSNPSA-N 0 0 478.346 6.082 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)c1 ZINC000100720486 569767595 /nfs/dbraw/zinc/76/75/95/569767595.db2.gz RZROUMZDOBVLDG-IRLDBZIGSA-N 0 0 468.282 5.739 50 5 JKBARN O=[N+]([O-])c1ccc(Cl)c([C@H]2c3cccn3CCCN2Cc2cccc(Oc3ccccc3)c2)c1 ZINC000036348433 569770972 /nfs/dbraw/zinc/77/09/72/569770972.db2.gz VRMYKOKVGBMPNI-MHZLTWQESA-N 0 0 473.960 6.837 50 5 JKBARN O=C(Nc1nc2n(n1)[C@@H](c1ccccc1)CC(c1ccc(Cl)cc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000100840587 569772065 /nfs/dbraw/zinc/77/20/65/569772065.db2.gz OFSAYDZMVDYQKP-OAQYLSRUSA-N 0 0 472.892 5.148 50 5 JKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)c1 ZINC000036372516 569773598 /nfs/dbraw/zinc/77/35/98/569773598.db2.gz ZOBZNNQKFBTZDC-RBBKRZOGSA-N 0 0 484.737 6.253 50 5 JKBARN CCCNc1nc2c3sc4nc(C(F)(F)F)cc(-c5ccco5)c4c3[nH]c(=O)c2s1 ZINC000036612846 569777985 /nfs/dbraw/zinc/77/79/85/569777985.db2.gz JDMANNMMFBMMTL-UHFFFAOYSA-N 0 0 450.467 6.261 50 5 JKBARN O=C(Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)CC(c1ccccc1)=N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101017086 569779592 /nfs/dbraw/zinc/77/95/92/569779592.db2.gz FTVIVDWHGAIVHY-HXUWFJFHSA-N 0 0 490.882 5.287 50 5 JKBARN O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)CC(c1ccccc1)=N2 ZINC000101022562 569779676 /nfs/dbraw/zinc/77/96/76/569779676.db2.gz WYOFTZMRJCIWMX-VTJDKEBTSA-N 0 0 482.475 5.033 50 5 JKBARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000101124408 569783701 /nfs/dbraw/zinc/78/37/01/569783701.db2.gz GAQHEKKVQACGCE-CLYVBNDRSA-N 0 0 471.513 6.241 50 5 JKBARN O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1)N1CCOCC1 ZINC000037380162 569784845 /nfs/dbraw/zinc/78/48/45/569784845.db2.gz KBRHGUWGLYLSFO-RUZDIDTESA-N 0 0 487.531 5.118 50 5 JKBARN CCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000037385109 569786035 /nfs/dbraw/zinc/78/60/35/569786035.db2.gz HEDJEQRIJHLXRQ-UHFFFAOYSA-N 0 0 498.326 5.800 50 5 JKBARN CC(C)CC(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037385055 569786039 /nfs/dbraw/zinc/78/60/39/569786039.db2.gz GHHWHBNQVOECLV-UHFFFAOYSA-N 0 0 497.599 5.267 50 5 JKBARN COc1ccc(-c2nc(OCC(C)C)nn2-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000037385146 569786132 /nfs/dbraw/zinc/78/61/32/569786132.db2.gz ZPWZOVZOYQQFRN-UHFFFAOYSA-N 0 0 487.516 5.138 50 5 JKBARN CC(C)Oc1nc(-c2cccc(F)c2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037385182 569786135 /nfs/dbraw/zinc/78/61/35/569786135.db2.gz YDZJLQIWWPJVIB-UHFFFAOYSA-N 0 0 461.453 5.021 50 5 JKBARN COc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000037385280 569786147 /nfs/dbraw/zinc/78/61/47/569786147.db2.gz AHOKWCUQAWJPDC-UHFFFAOYSA-N 0 0 483.406 5.122 50 5 JKBARN Cc1nn(-c2ccccc2)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(-c2ccc(Cl)cc2)c1=O ZINC000101275355 569788893 /nfs/dbraw/zinc/78/88/93/569788893.db2.gz HFXMVVADXJCHFO-UHFFFAOYSA-N 0 0 460.877 5.022 50 5 JKBARN COc1ccc(-c2c(NC(=O)c3cccc([N+](=O)[O-])c3)oc3ccc(Cl)cc3c2=O)cc1 ZINC000101321892 569793376 /nfs/dbraw/zinc/79/33/76/569793376.db2.gz TVKBXIQIPLFEKY-UHFFFAOYSA-N 0 0 450.834 5.283 50 5 JKBARN COc1cc(-c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)sc3ccccc3c2=O)cc(OC)c1OC ZINC000101331316 569793492 /nfs/dbraw/zinc/79/34/92/569793492.db2.gz CCOHJRCIYYMRCZ-UHFFFAOYSA-N 0 0 492.509 5.115 50 5 JKBARN COc1ccc(-c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)sc3ccccc3c2=O)cc1OC ZINC000101344104 569793875 /nfs/dbraw/zinc/79/38/75/569793875.db2.gz FBCGANSPXNDNJF-UHFFFAOYSA-N 0 0 462.483 5.106 50 5 JKBARN O=C(Nc1ccc(N2CCCN(Cc3ccc(C(F)(F)F)cc3)C2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000037545304 569794216 /nfs/dbraw/zinc/79/42/16/569794216.db2.gz FCHBIJZDXYTNGC-UHFFFAOYSA-N 0 0 498.461 5.698 50 5 JKBARN O=C(Nc1sc2ccccc2c(=O)c1-c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000101361220 569794425 /nfs/dbraw/zinc/79/44/25/569794425.db2.gz FYWHNTCSEIOXEN-UHFFFAOYSA-N 0 0 471.321 6.396 50 5 JKBARN Cc1ccc(C)c([C@@H]2CC(=O)N(Cc3cccc([N+](=O)[O-])c3)C(C)=C2C(=O)OCC(C)C)c1 ZINC000037575680 569796047 /nfs/dbraw/zinc/79/60/47/569796047.db2.gz WDKCPHDRPIIBNY-QHCPKHFHSA-N 0 0 450.535 5.201 50 5 JKBARN Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)Nc3ccc(F)cc3)c2)cc1 ZINC000037601168 569797342 /nfs/dbraw/zinc/79/73/42/569797342.db2.gz GHIYNAUMKLHURU-UHFFFAOYSA-N 0 0 497.526 6.071 50 5 JKBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 ZINC000038261817 569801126 /nfs/dbraw/zinc/80/11/26/569801126.db2.gz NBMXAGJZVUEAEY-HCEDEFRUSA-N 0 0 462.418 5.126 50 5 JKBARN C[C@@H]1CC[C@H]2C(=O)N(c3ccc(NCCC(c4ccccc4)c4ccccc4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000101638975 569802268 /nfs/dbraw/zinc/80/22/68/569802268.db2.gz YBNIUPYXOUSMLI-LIKDZFNVSA-N 0 0 497.595 6.155 50 5 JKBARN O=C(Nc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000039369843 569809488 /nfs/dbraw/zinc/80/94/88/569809488.db2.gz CVWWOISIQNARGS-UHFFFAOYSA-N 0 0 461.861 6.013 50 5 JKBARN O=[N+]([O-])c1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 ZINC000039579373 569810914 /nfs/dbraw/zinc/81/09/14/569810914.db2.gz YGRADYFXXMCYCL-RBBKRZOGSA-N 0 0 484.737 6.253 50 5 JKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)s4)=NN32)cc1 ZINC000039582441 569810918 /nfs/dbraw/zinc/81/09/18/569810918.db2.gz RLRFMVLTWPVUNX-UZLBHIALSA-N 0 0 456.321 5.661 50 5 JKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)s4)=NN32)c1 ZINC000039582433 569810922 /nfs/dbraw/zinc/81/09/22/569810922.db2.gz BXVYGIKGMSXGNQ-JXFKEZNVSA-N 0 0 456.321 5.661 50 5 JKBARN O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(Cl)cc3)n2)cc1 ZINC000039959730 569812551 /nfs/dbraw/zinc/81/25/51/569812551.db2.gz GRTPIDTTZAJGEB-HXUWFJFHSA-N 0 0 466.975 6.789 50 5 JKBARN O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCC/C4=C/c4ccccc4)[C@H](c4ccccc4)N23)c1 ZINC000102429276 569813009 /nfs/dbraw/zinc/81/30/09/569813009.db2.gz BCDNAOCWEMINJR-CSZIPAIMSA-N 0 0 477.589 7.575 50 5 JKBARN CN1c2ccccc2C(C)(C)/C1=C1\C=NN(C)[P@@]1(=Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000102444926 569813222 /nfs/dbraw/zinc/81/32/22/569813222.db2.gz DFZPDOXSYZTLMD-VYNDZEEYSA-N 0 0 480.509 5.160 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])s1 ZINC000102453413 569813279 /nfs/dbraw/zinc/81/32/79/569813279.db2.gz ICNJVZPNARQHCH-AREMUKBSSA-N 0 0 487.581 6.692 50 5 JKBARN CC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccccc1 ZINC000102500767 569813562 /nfs/dbraw/zinc/81/35/62/569813562.db2.gz BMHJHKFLXMKPMF-CCLHPLFOSA-N 0 0 453.498 6.165 50 5 JKBARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000102500005 569813573 /nfs/dbraw/zinc/81/35/73/569813573.db2.gz GDRGSFMPKPNDGM-OLILMLBXSA-N 0 0 497.551 6.564 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000102491760 569813608 /nfs/dbraw/zinc/81/36/08/569813608.db2.gz JLVYRCWYBULNSR-HXUWFJFHSA-N 0 0 459.424 5.950 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000102501388 569813643 /nfs/dbraw/zinc/81/36/43/569813643.db2.gz XYAZDZOBEGQKKS-SANMLTNESA-N 0 0 498.608 7.258 50 5 JKBARN O=C(N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1)C(F)(F)F ZINC000102538412 569814124 /nfs/dbraw/zinc/81/41/24/569814124.db2.gz MRHQHQDNGKUIQB-CMJOXMDJSA-N 0 0 497.429 6.300 50 5 JKBARN O=C(N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1)C(F)(F)F ZINC000102641575 569814789 /nfs/dbraw/zinc/81/47/89/569814789.db2.gz PCTFTRIXCXTJKQ-CMJOXMDJSA-N 0 0 497.429 6.300 50 5 JKBARN O=C(N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccc([N+](=O)[O-])c1)C(F)(F)F ZINC000102641578 569814823 /nfs/dbraw/zinc/81/48/23/569814823.db2.gz PCTFTRIXCXTJKQ-NPMXOYFQSA-N 0 0 497.429 6.300 50 5 JKBARN O=C1CCCC2=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3[C@@H](c3cc(F)cc(F)c3)C12 ZINC000102664569 569815300 /nfs/dbraw/zinc/81/53/00/569815300.db2.gz AYJPBEVGIZKMDZ-FQEVSTJZSA-N 0 0 469.473 5.428 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000102740203 569819133 /nfs/dbraw/zinc/81/91/33/569819133.db2.gz LWEZYILARCYFKV-AREMUKBSSA-N 0 0 467.525 6.701 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3c4ccccc4cc4ccccc43)[C@H]2C(=O)N1Cc1ccccc1 ZINC000102745599 569819731 /nfs/dbraw/zinc/81/97/31/569819731.db2.gz BRPVDHVWYDPSQO-IDZRBWSNSA-N 0 0 484.555 6.040 50 5 JKBARN O=[N+]([O-])c1ccc(Cl)c([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1 ZINC000102750351 569820924 /nfs/dbraw/zinc/82/09/24/569820924.db2.gz CFHCJBNUSCKKNS-CVDCTZTESA-N 0 0 484.295 5.873 50 5 JKBARN Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102752881 569821140 /nfs/dbraw/zinc/82/11/40/569821140.db2.gz TZGJHJKWADXIOC-TWJOJJKGSA-N 0 0 479.492 5.108 50 5 JKBARN Cc1ccc(C)c(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000102764280 569822662 /nfs/dbraw/zinc/82/26/62/569822662.db2.gz GAKKYNOMRHWHNP-UPVQGACJSA-N 0 0 478.346 6.216 50 5 JKBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4c(F)cccc4Cl)[C@H]3C2=O)c(C)c1 ZINC000102766476 569823046 /nfs/dbraw/zinc/82/30/46/569823046.db2.gz XRNUNXKWWYCCAH-XPWALMASSA-N 0 0 495.894 5.055 50 5 JKBARN O=C(O[C@@H]1C=Cc2c3ccc4cccc5ccc(cc2[C@@H]1OC(=O)c1ccccc1)c3c54)c1ccccc1 ZINC000043214635 569838184 /nfs/dbraw/zinc/83/81/84/569838184.db2.gz PIOICHLIKBTTOX-PPTMTGTBSA-N 0 0 494.546 7.735 50 5 JKBARN O=C(O[C@@H]1c2cc3ccc4cccc5ccc(c2C=C[C@@H]1OC(=O)c1ccccc1)c3c45)c1ccccc1 ZINC000043214637 569838186 /nfs/dbraw/zinc/83/81/86/569838186.db2.gz PIOICHLIKBTTOX-BHDXBOSCSA-N 0 0 494.546 7.735 50 5 JKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])s1 ZINC000103997929 569839759 /nfs/dbraw/zinc/83/97/59/569839759.db2.gz QGHAWIVQEPTQIX-XMMPIXPASA-N 0 0 473.554 6.763 50 5 JKBARN COC(=O)CN1[C@H](c2ccccc2)c2cc(Br)ccc2N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000049593411 569849433 /nfs/dbraw/zinc/84/94/33/569849433.db2.gz DMMHNRQEFOHLAQ-PKTZIBPZSA-N 0 0 482.334 5.046 50 5 JKBARN O=[N+]([O-])c1ccc(/C=C2/CCC[C@H]3C2=NN(c2ccccc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000051330322 569851863 /nfs/dbraw/zinc/85/18/63/569851863.db2.gz OWUKMJKXBCOKNP-KXENESABSA-N 0 0 454.486 6.304 50 5 JKBARN C[C@@H]1C/C(=C/c2ccc([N+](=O)[O-])cc2)C2=NN(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1 ZINC000051330365 569851876 /nfs/dbraw/zinc/85/18/76/569851876.db2.gz GGPSCMHZXCLZBZ-AJHMPPJVSA-N 0 0 468.513 6.550 50 5 JKBARN O=[N+]([O-])c1ccc(N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@@H]3[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000051330313 569851964 /nfs/dbraw/zinc/85/19/64/569851964.db2.gz VDZWVYFOJVXKQV-MXVWBRBISA-N 0 0 478.379 7.703 50 5 JKBARN CC(=O)c1sc(N2N=C3C(=Cc4ccc([N+](=O)[O-])cc4)CCC[C@H]3[C@H]2c2ccccc2)nc1C ZINC000051330468 569852011 /nfs/dbraw/zinc/85/20/11/569852011.db2.gz VWNTXEPDNSTILT-RODRQSGCSA-N 0 0 472.570 6.363 50 5 JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1cccc(-c2ccccc2)c1 ZINC000137951739 569865495 /nfs/dbraw/zinc/86/54/95/569865495.db2.gz JRARFLXUKCVKRZ-GMQQYTKMSA-N 0 0 491.503 5.313 50 5 JKBARN O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(N[C@@H](Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000169704294 569871506 /nfs/dbraw/zinc/87/15/06/569871506.db2.gz DDIJXGZCAWPKJD-OYRHQHFDSA-N 0 0 469.541 5.670 50 5 JKBARN COc1cc(-c2c3c[nH]nc3nc3c4ccc(O)cc4oc32)ccc1OCCc1ccc2c(c1)CCO2 ZINC000217714629 569881171 /nfs/dbraw/zinc/88/11/71/569881171.db2.gz RIRDZUGBNQYVRM-UHFFFAOYSA-N 0 0 493.519 5.795 50 5 biogenic JKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1cccc(-c2ccccc2)c1 ZINC000229916293 570042253 /nfs/dbraw/zinc/04/22/53/570042253.db2.gz JRARFLXUKCVKRZ-KWXIBIRDSA-N 0 0 491.503 5.313 50 5 JKBARN CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)o1 ZINC000245228666 570055889 /nfs/dbraw/zinc/05/58/89/570055889.db2.gz BMQPNMDZRZVTKY-UGKGYDQZSA-N 0 0 468.307 5.755 50 5 JKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4cccs4)C[C@H](C)C[C@H]3[C@H]2c2cccs2)n1 ZINC000245241234 570058423 /nfs/dbraw/zinc/05/84/23/570058423.db2.gz ZIIBGJLLXHGQHL-SJCRFCNRSA-N 0 0 481.603 5.617 50 5 JKBARN COc1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@H]3[C@H]2[N+](=O)[O-])cc1OC ZINC000245311680 570063579 /nfs/dbraw/zinc/06/35/79/570063579.db2.gz QDIXKEGDBTYJGN-DTGGKOQTSA-N 0 0 490.943 5.253 50 5 JKBARN Cc1cccc2c(=O)c3c(O)cc(OC(=O)[C@H]4CC[C@H](CNC(=O)OC(C)(C)C)CC4)cc3oc12 ZINC000245325188 570064080 /nfs/dbraw/zinc/06/40/80/570064080.db2.gz CWTXTJDQLLCPHB-QAQDUYKDSA-N 0 0 481.545 5.197 50 5 JKBARN CN(C)c1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@H]2[N+](=O)[O-])cc1 ZINC000248085240 570073727 /nfs/dbraw/zinc/07/37/27/570073727.db2.gz WGCKGYUFBBLHEK-XDZVQPMWSA-N 0 0 473.960 5.302 50 5 JKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000248184504 570075959 /nfs/dbraw/zinc/07/59/59/570075959.db2.gz GNWLVUZELIPBBH-GMAHTHKFSA-N 0 0 480.318 5.608 50 5 JKBARN O=c1c(=Cc2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)sc2nc3ccccc3n12 ZINC000252498225 570082087 /nfs/dbraw/zinc/08/20/87/570082087.db2.gz SSKUQQIKIOAYGD-UHFFFAOYSA-N 0 0 483.427 5.176 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@](Cl)([N+](=O)[O-])[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C ZINC000257349722 570153094 /nfs/dbraw/zinc/15/30/94/570153094.db2.gz QOMCHSBQXXXJGP-POBUXQGNSA-N 0 0 452.123 8.320 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]21C)[C@]1(C)CCCC[C@@H]1C[C@]3(Cl)[N+](=O)[O-] ZINC000257350348 570153148 /nfs/dbraw/zinc/15/31/48/570153148.db2.gz WLCMLNQXGZCMEO-QVCFGDLGSA-N 0 0 452.123 8.320 50 5 JKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@](Cl)([N+](=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257358641 570153719 /nfs/dbraw/zinc/15/37/19/570153719.db2.gz VPFGMEFQGQTRJH-HNKFJOPBSA-N 0 0 452.123 8.320 50 5 JKBARN COc1ccccc1C(=O)N(C)CCc1cc(OC)c(OC)c2c3cc(OC)c(OC)cc3ccc12 ZINC000263585545 570171215 /nfs/dbraw/zinc/17/12/15/570171215.db2.gz JWPDYQXEBZWTGL-UHFFFAOYSA-N 0 0 489.568 5.351 50 5 biogenic JKBARN COc1cc2ccc3c(CCN(C)C(=O)c4ccc(Cl)nc4)cc(OC)c(OC)c3c2cc1OC ZINC000263586445 570171701 /nfs/dbraw/zinc/17/17/01/570171701.db2.gz UOBCQGVZMYIMAW-UHFFFAOYSA-N 0 0 494.975 5.391 50 5 biogenic JKBARN