smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Ic1ccc2c(c1)c1nc(-c3ccccc3)[nH]c1c1cc(I)ccc12 ZINC000100310127 1069732621 /nfs/dbraw/zinc/73/26/21/1069732621.db2.gz ILAAXJPQWAHCJV-UHFFFAOYSA-N 0 0 546.149 6.746 50 5 KKBARN CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)c(C(C)(C)CC)c1 ZINC000022343179 1069780438 /nfs/dbraw/zinc/78/04/38/1069780438.db2.gz UVWRQTHHKMIYNR-UHFFFAOYSA-N 0 0 531.653 7.240 50 5 KKBARN Cc1cc(NC(=O)COC(=O)c2c3ccccc3nc3c2C[C@@H](C(C)(C)C)C/C3=C\c2cccs2)c([N+](=O)[O-])cc1C ZINC000097979677 1069795062 /nfs/dbraw/zinc/79/50/62/1069795062.db2.gz LZPANSKBHSXCDT-CIPTZOQDSA-N 0 0 583.710 7.766 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000002992478 1069845364 /nfs/dbraw/zinc/84/53/64/1069845364.db2.gz KLWRYCVFGPOHOU-LRUGRNCASA-N 0 0 595.633 5.128 50 5 KKBARN COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000247914530 1069847054 /nfs/dbraw/zinc/84/70/54/1069847054.db2.gz MADWQJQPOQQSHX-JXFTZBDYSA-N 0 0 601.615 5.594 50 5 KKBARN O=C(COC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccc3c(c1)OCO3)CC2)Nc1ccccc1[N+](=O)[O-] ZINC000102429339 1070962741 /nfs/dbraw/zinc/96/27/41/1070962741.db2.gz IOXQXGFEBUUAMU-QGOAFFKASA-N 0 0 523.501 5.154 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1\C=NN(c2ccccc2)[P@@]1(=Nc1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000102943699 1070980475 /nfs/dbraw/zinc/98/04/75/1070980475.db2.gz GZUHOVYJXSMIMA-CARPMOJFSA-N 0 0 542.580 6.735 50 5 KKBARN COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)[C@H]3c2ccc(OC)cc2)cc1 ZINC000112311116 1071053656 /nfs/dbraw/zinc/05/36/56/1071053656.db2.gz CDKATGCAQCFDAJ-NPHROXBGSA-N 0 0 590.032 6.245 50 5 KKBARN Cc1sc2[nH]c(C(Cl)=Cc3ccc(Sc4ccc(C)cc4)c([N+](=O)[O-])c3)nc(=O)c2c1-c1ccccc1 ZINC000102964583 1071054084 /nfs/dbraw/zinc/05/40/84/1071054084.db2.gz KJKKSOOZHWOZJS-KGENOOAVSA-N 0 0 546.073 8.065 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 ZINC000084429303 1071166491 /nfs/dbraw/zinc/16/64/91/1071166491.db2.gz DMPUUBXDPAHJAF-VRTHLOKNSA-N 0 0 502.527 5.054 50 5 KKBARN CCOC(=O)c1ccc(Cn2c3cc([N+](=O)[O-])ccc3c3nn4cc(-c5cc(C(C)(C)C)cc6c5CCC6(C)C)nc4nc32)o1 ZINC000098049245 1071164151 /nfs/dbraw/zinc/16/41/51/1071164151.db2.gz QQNACQJFDHMKRW-UHFFFAOYSA-N 0 0 606.683 7.147 50 5 KKBARN O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccnc1)O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000150579810 1071174143 /nfs/dbraw/zinc/17/41/43/1071174143.db2.gz YNZOZJAUIPXSIW-NQTOLJISSA-N 0 0 624.451 6.541 50 5 KKBARN CC(C)(C)[C@H]1Cc2c(nc3ccccc3c2C(=O)OCc2ccc([N+](=O)[O-])cc2)/C(=C/c2cccs2)C1 ZINC000032939973 1071194166 /nfs/dbraw/zinc/19/41/66/1071194166.db2.gz XXNWCALECOEGSK-ICFXLVBESA-N 0 0 512.631 7.711 50 5 KKBARN O=[N+]([O-])c1cccc(/C=C2/CCC[C@@H]3C2=NN(c2nc(-c4ccc(Br)cc4)cs2)[C@@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000033354797 1071195427 /nfs/dbraw/zinc/19/54/27/1071195427.db2.gz OLXHDERNBBFXMA-SWBRUZPMSA-N 0 0 616.497 8.190 50 5 KKBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000033682160 1071201440 /nfs/dbraw/zinc/20/14/40/1071201440.db2.gz FOJYMTBFVIMQLD-CUNZZFQGSA-N 0 0 518.476 6.218 50 5 KKBARN COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229605040 1071250591 /nfs/dbraw/zinc/25/05/91/1071250591.db2.gz MADWQJQPOQQSHX-IZJWOVIGSA-N 0 0 601.615 5.594 50 5 KKBARN O=C(OC[C@@H]1O[C@H](n2nnc3cc4nc5ccccc5nc4cc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000504510456 1071255515 /nfs/dbraw/zinc/25/55/15/1071255515.db2.gz DTWXWTDISTXWCE-FLLNZLDLSA-N 0 0 665.662 5.733 50 5 KKBARN COc1ccc2c(c1)oc(=O)cc2C1=Cc2c(c3ccc4cc(OC)c(OC)cc4c3c(OC)c2OC)CCN1C ZINC000604406108 1071273866 /nfs/dbraw/zinc/27/38/66/1071273866.db2.gz WRJSPKBWGMBBSI-UHFFFAOYSA-N 0 0 553.611 6.128 50 5 KKBARN O=[N+]([O-])c1cccc(-c2csc(NP(=O)(/C=C(/Cl)c3ccccc3)/C=C(/Cl)c3ccccc3)n2)c1 ZINC000004482564 1071322200 /nfs/dbraw/zinc/32/22/00/1071322200.db2.gz ASHJIQWIEXLXKS-QAOSGDJLSA-N 0 0 542.384 8.883 50 5 KKBARN O=C(/C=C\c1ccc(Br)o1)O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000103073018 1071330910 /nfs/dbraw/zinc/33/09/10/1071330910.db2.gz ZXHRJZQBWRSTCN-WUQYLLKWSA-N 0 0 550.159 5.649 50 5 KKBARN O=C(c1cc(-c2ccccc2)nc2ccccc21)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103444378 1071338279 /nfs/dbraw/zinc/33/82/79/1071338279.db2.gz FIDAJOKZORRRTG-KQJDEMJDSA-N 0 0 609.642 8.155 50 5 KKBARN CNC(=O)c1sc(N2N=C3/C(=C/c4ccc([N+](=O)[O-])cc4)CCC[C@@H]3[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000112370546 1071341898 /nfs/dbraw/zinc/34/18/98/1071341898.db2.gz OQNSSUDHRTWNRK-LLHFTOILSA-N 0 0 532.582 5.429 50 5 KKBARN CC(=O)c1sc(N2N=C3C(=Cc4ccc([N+](=O)[O-])cc4)CCC[C@@H]3[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000012576087 1072823264 /nfs/dbraw/zinc/82/32/64/1072823264.db2.gz VQHGVWZSTQADDM-WSQLVENTSA-N 0 0 517.567 6.272 50 5 KKBARN COc1cc(NC(=O)c2cnn3c2N[C@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000000647560 193864192 /nfs/dbraw/zinc/86/41/92/193864192.db2.gz DFEXJJFILDFUIC-ROUUACIJSA-N 0 0 540.296 5.475 50 5 KKBARN COc1cc(NC(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000000647558 193864234 /nfs/dbraw/zinc/86/42/34/193864234.db2.gz DFEXJJFILDFUIC-QZTJIDSGSA-N 0 0 540.296 5.475 50 5 KKBARN O=[N+]([O-])c1cccc(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCCC5)cc4)cs3)[C@@H](c3ccc(F)cc3)C2)c1 ZINC000100368556 193904900 /nfs/dbraw/zinc/90/49/00/193904900.db2.gz QYCXUYDCANBQEA-HHHXNRCGSA-N 0 0 577.663 5.998 50 5 KKBARN O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000000832726 551546574 /nfs/dbraw/zinc/54/65/74/551546574.db2.gz CCJOLOSYOLPDCX-QYVRTBTHSA-N 0 0 558.546 5.031 50 5 KKBARN COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccccc5)cc([N+](=O)[O-])c4)cc3n2)cc1OC ZINC000000844983 551548089 /nfs/dbraw/zinc/54/80/89/551548089.db2.gz WBFYKEKJXVSSFU-UHFFFAOYSA-N 0 0 579.491 6.385 50 5 KKBARN O=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 ZINC000000987771 551593095 /nfs/dbraw/zinc/59/30/95/551593095.db2.gz JYPUMZOTTSSJIT-UHFFFAOYSA-N 0 0 521.415 5.158 50 5 KKBARN Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(OCC(F)(F)F)cc([N+](=O)[O-])c4)c3n2)cc1 ZINC000001005618 551596004 /nfs/dbraw/zinc/59/60/04/551596004.db2.gz UDHUKQVBYWRLST-UHFFFAOYSA-N 0 0 521.402 5.744 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)F ZINC000001005638 551596013 /nfs/dbraw/zinc/59/60/13/551596013.db2.gz TZAWLZKPHRWXDB-GOTSBHOMSA-N 0 0 505.481 6.199 50 5 KKBARN O=C(c1cc2cc(Br)ccc2o1)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001062806 551601131 /nfs/dbraw/zinc/60/11/31/551601131.db2.gz WVFWIDPUKVMPLC-RUZDIDTESA-N 0 0 516.351 6.373 50 5 KKBARN COc1cc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(OC)c(OC)c2)C[C@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000001215357 551626523 /nfs/dbraw/zinc/62/65/23/551626523.db2.gz NYRDZZLRQAZWFC-YJBOKZPZSA-N 0 0 555.897 5.383 50 5 KKBARN COc1cc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(OC)c(OC)c2)C[C@@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000001215360 551626555 /nfs/dbraw/zinc/62/65/55/551626555.db2.gz NYRDZZLRQAZWFC-MAUKXSAKSA-N 0 0 555.897 5.383 50 5 KKBARN O=C(c1cccs1)[C@@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000001301921 551638175 /nfs/dbraw/zinc/63/81/75/551638175.db2.gz ITCOWSBAYTXBHQ-ANOKCIKSSA-N 0 0 547.592 5.512 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F ZINC000001307711 551639401 /nfs/dbraw/zinc/63/94/01/551639401.db2.gz YAVFPELZYVJJBL-VWNXMTODSA-N 0 0 553.497 6.578 50 5 KKBARN CCOc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000001315680 551640469 /nfs/dbraw/zinc/64/04/69/551640469.db2.gz NYRYWQSYAOLPJN-XPNTWCBSSA-N 0 0 588.798 5.166 50 5 KKBARN O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000001316392 551640629 /nfs/dbraw/zinc/64/06/29/551640629.db2.gz IODFOBPZJQDETA-NBJHOTSESA-N 0 0 559.553 5.590 50 5 KKBARN C[C@H]1C[C@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)c2ccccc2N1C(=O)c1ccc(F)cc1 ZINC000001738912 551691214 /nfs/dbraw/zinc/69/12/14/551691214.db2.gz HANABMJWDVGGJE-MMTVBGGISA-N 0 0 509.537 6.561 50 5 KKBARN Cc1cc(C)cc(Oc2c(=O)c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3oc2C(F)(F)F)c1 ZINC000001769112 551695736 /nfs/dbraw/zinc/69/57/36/551695736.db2.gz PCRRHHAZMDBNCM-UHFFFAOYSA-N 0 0 533.842 7.002 50 5 KKBARN O=C(Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001770934 551696281 /nfs/dbraw/zinc/69/62/81/551696281.db2.gz HFIRJZMVNVQTCQ-UHFFFAOYSA-N 0 0 581.886 8.052 50 5 KKBARN COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc6c(c5)CCC6)cc([N+](=O)[O-])c4)cc3N2)cc1 ZINC000001771767 551696503 /nfs/dbraw/zinc/69/65/03/551696503.db2.gz OUUUSJGFYPPMBZ-BDYUSTAISA-N 0 0 593.562 6.994 50 5 KKBARN C[C@H]1C[C@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)c2ccccc2N1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000001784082 551698898 /nfs/dbraw/zinc/69/88/98/551698898.db2.gz ZWYADODLGKHDSA-MMTVBGGISA-N 0 0 536.544 6.330 50 5 KKBARN Cc1ccc2c(c1)N(C(=O)c1sc3cc([N+](=O)[O-])ccc3c1Cl)C(C)(C)C[C@]2(C)c1ccccc1 ZINC000001791322 551701686 /nfs/dbraw/zinc/70/16/86/551701686.db2.gz XZUMETNZKDZZSR-MUUNZHRXSA-N 0 0 505.039 7.906 50 5 KKBARN Cc1ccc2c(c1)N(C(=O)c1sc3cc([N+](=O)[O-])ccc3c1Cl)C(C)(C)C[C@@]2(C)c1ccccc1 ZINC000001791324 551701732 /nfs/dbraw/zinc/70/17/32/551701732.db2.gz XZUMETNZKDZZSR-NDEPHWFRSA-N 0 0 505.039 7.906 50 5 KKBARN O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001807421 551704839 /nfs/dbraw/zinc/70/48/39/551704839.db2.gz QPYVWOYCTZYAHP-UHFFFAOYSA-N 0 0 584.684 7.147 50 5 KKBARN CC1=CC(C)(C)N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2ccc(OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc21 ZINC000001813456 551706749 /nfs/dbraw/zinc/70/67/49/551706749.db2.gz FEUJMUQZWDJKJA-GONBZBRSSA-N 0 0 539.544 6.364 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000001815394 551707297 /nfs/dbraw/zinc/70/72/97/551707297.db2.gz BFUMWFUBEKUPJU-CCDWMCETSA-N 0 0 584.799 6.866 50 5 KKBARN CCOC(=O)c1c2nc3ccccc3nc2n([C@H](C)c2ccccc2)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000001816767 551707887 /nfs/dbraw/zinc/70/78/87/551707887.db2.gz XXRBHQCZUVBAAH-BMINWGARSA-N 0 0 535.560 5.931 50 5 KKBARN CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000001823148 551709113 /nfs/dbraw/zinc/70/91/13/551709113.db2.gz CZUBDSAMSXMHNS-HHHXNRCGSA-N 0 0 525.457 8.251 50 5 KKBARN CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000001823149 551709118 /nfs/dbraw/zinc/70/91/18/551709118.db2.gz CZUBDSAMSXMHNS-MHZLTWQESA-N 0 0 525.457 8.251 50 5 KKBARN CC1(C)Cc2c(sc3nc(SCc4ccccc4)n4c(SCc5ccc([N+](=O)[O-])cc5)nnc4c23)CO1 ZINC000001846493 551714914 /nfs/dbraw/zinc/71/49/14/551714914.db2.gz LFKZJSFSNNWQJJ-UHFFFAOYSA-N 0 0 549.703 6.683 50 5 KKBARN Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C4CCCCC4)cc3)nc3ccccc32)cc1[N+](=O)[O-] ZINC000001857999 551716464 /nfs/dbraw/zinc/71/64/64/551716464.db2.gz XFRUVZGBSXYCRS-UHFFFAOYSA-N 0 0 508.574 7.206 50 5 KKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)c([N+](=O)[O-])c3)c2ncn1Cc1ccc(Cl)cc1 ZINC000001877158 551723217 /nfs/dbraw/zinc/72/32/17/551723217.db2.gz GVGIVQIXRNFXPP-UHFFFAOYSA-N 0 0 517.332 5.547 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3N=C(Nc3ccc(C)c(Cl)c3)C1=N2 ZINC000001899607 551730261 /nfs/dbraw/zinc/73/02/61/551730261.db2.gz RREKIBMUJDJOLT-GDLZYMKVSA-N 0 0 574.044 7.846 50 5 KKBARN O=C(COC(=O)c1ccc2c(c1)-c1ccccc1C2=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000001901277 551731064 /nfs/dbraw/zinc/73/10/64/551731064.db2.gz WDCNFDRBSZHWCS-UHFFFAOYSA-N 0 0 513.889 6.292 50 5 KKBARN O=[N+]([O-])c1ccccc1Oc1ccc(C(=C(Cl)Cl)c2ccc(Oc3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000002028858 551736611 /nfs/dbraw/zinc/73/66/11/551736611.db2.gz NTMRLDFXYWFZDQ-UHFFFAOYSA-N 0 0 523.328 8.282 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000002055013 551739708 /nfs/dbraw/zinc/73/97/08/551739708.db2.gz RYQCSPDGOXODPM-UHFFFAOYSA-N 0 0 526.456 5.824 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl ZINC000002056201 551740123 /nfs/dbraw/zinc/74/01/23/551740123.db2.gz AMVVDAIAFFKKFF-UHFFFAOYSA-N 0 0 577.903 7.222 50 5 KKBARN Cc1ccc(OS(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c(-n2nc3ccccc3n2)c1 ZINC000002059412 551741271 /nfs/dbraw/zinc/74/12/71/551741271.db2.gz GHSLMCATBUKHHF-UHFFFAOYSA-N 0 0 502.508 5.197 50 5 KKBARN O=C(CCCCCN1C(=O)c2c(c(Cl)c(Cl)c(Cl)c2Cl)C1=O)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002068015 551745856 /nfs/dbraw/zinc/74/58/56/551745856.db2.gz TUDBZINMAYCQBX-UHFFFAOYSA-N 0 0 562.189 5.791 50 5 KKBARN CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(C)=C(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1 ZINC000002069434 551746649 /nfs/dbraw/zinc/74/66/49/551746649.db2.gz ZRNJREUEZHUMDI-UHFFFAOYSA-N 0 0 529.387 5.635 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 ZINC000002076741 551750160 /nfs/dbraw/zinc/75/01/60/551750160.db2.gz IZWINJARDHMDOE-AGYDLCDTSA-N 0 0 568.221 5.313 50 5 KKBARN Cc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)cc1[N+](=O)[O-] ZINC000002082157 551752279 /nfs/dbraw/zinc/75/22/79/551752279.db2.gz CYKZYLAWQABFPV-UHFFFAOYSA-N 0 0 502.324 6.879 50 5 KKBARN CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc(Cl)c1OCc1cccc(Cl)c1 ZINC000002084786 551754629 /nfs/dbraw/zinc/75/46/29/551754629.db2.gz OPHJMCMVISOTNU-MTJSOVHGSA-N 0 0 513.333 6.224 50 5 KKBARN CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3ccc(OC)cc3c(=O)oc2c1C ZINC000002094657 551760695 /nfs/dbraw/zinc/76/06/95/551760695.db2.gz NYYVEFIOGFAQSB-DEOSSOPVSA-N 0 0 503.551 5.654 50 5 biogenic KKBARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cc(-c2ccccc2)nc2ccc(Br)cc21 ZINC000002103523 551762537 /nfs/dbraw/zinc/76/25/37/551762537.db2.gz HCDDNEFQOUJHNS-UHFFFAOYSA-N 0 0 505.353 6.435 50 5 KKBARN Cc1cc(Oc2cc(NC(=O)c3cnn4c3nc(-c3ccccc3)cc4C(F)F)cc([N+](=O)[O-])c2)ccc1Cl ZINC000002110286 551766906 /nfs/dbraw/zinc/76/69/06/551766906.db2.gz ATTJDNVMPIKGJM-UHFFFAOYSA-N 0 0 549.921 7.249 50 5 KKBARN COc1ccc2c3ccc(OC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)cc3oc(=O)c2c1 ZINC000002147930 551776500 /nfs/dbraw/zinc/77/65/00/551776500.db2.gz JKALMKXFKPCRKC-VWLOTQADSA-N 0 0 528.561 5.478 50 5 biogenic KKBARN O=C(c1ccc([N+](=O)[O-])cc1)N(c1nc2ccccc2s1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000002151925 551778773 /nfs/dbraw/zinc/77/87/73/551778773.db2.gz MBBJMEDAYXDWBC-UHFFFAOYSA-N 0 0 511.403 7.221 50 5 KKBARN COc1cc(-c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])c(OC)c2)ccc1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000002176512 551783442 /nfs/dbraw/zinc/78/34/42/551783442.db2.gz UNZHDUNMAILJIE-UHFFFAOYSA-N 0 0 542.504 5.692 50 5 KKBARN Cc1ccc(C(=O)COC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1[N+](=O)[O-] ZINC000002209168 551793821 /nfs/dbraw/zinc/79/38/21/551793821.db2.gz MNFGITDROJYXOH-UHFFFAOYSA-N 0 0 503.514 6.220 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000002220835 551795971 /nfs/dbraw/zinc/79/59/71/551795971.db2.gz ACWZLUCEXNVHEH-DSNGMDLFSA-N 0 0 531.977 6.028 50 5 KKBARN CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000002228318 551797075 /nfs/dbraw/zinc/79/70/75/551797075.db2.gz OUQAJQQSRWOPBH-JOCHJYFZSA-N 0 0 527.514 5.237 50 5 KKBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(Cl)cc2)c3=O)cc1 ZINC000002245506 551799540 /nfs/dbraw/zinc/79/95/40/551799540.db2.gz BXRXIEABCGTNDA-UHFFFAOYSA-N 0 0 509.997 5.556 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c(=O)n1Cc1ccccc1Cl ZINC000002245818 551799729 /nfs/dbraw/zinc/79/97/29/551799729.db2.gz OLECGRRKLDPWAF-UHFFFAOYSA-N 0 0 500.389 6.006 50 5 KKBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(Cl)cc2)c3=O)cc1Cl ZINC000002247742 551800269 /nfs/dbraw/zinc/80/02/69/551800269.db2.gz BRYMIJSIKMCBBF-UHFFFAOYSA-N 0 0 500.389 6.256 50 5 KKBARN COc1ccc(OC)c(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2Cl)c3=O)c1 ZINC000002257586 551803177 /nfs/dbraw/zinc/80/31/77/551803177.db2.gz XXYPPJLCVGOALS-UHFFFAOYSA-N 0 0 511.969 5.311 50 5 KKBARN O=c1cc(CSc2ccc(Cl)cc2)nc(Sc2c(=O)[nH]c3ccc([N+](=O)[O-])cc3c2-c2ccccc2)[nH]1 ZINC000002263755 551804099 /nfs/dbraw/zinc/80/40/99/551804099.db2.gz GVDZLEXFIQAQLC-UHFFFAOYSA-N 0 0 549.033 6.696 50 5 KKBARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000002297771 552089809 /nfs/dbraw/zinc/08/98/09/552089809.db2.gz MOYLPBIFLLZYAV-GDLZYMKVSA-N 0 0 509.562 6.258 50 5 KKBARN CCn1c2ccccc2c2cc(-n3c4nc5ccccc5nc4c4c3ncn(CCCOC)c4=O)ccc21 ZINC000002312646 552091138 /nfs/dbraw/zinc/09/11/38/552091138.db2.gz MWKUINOTZMREQD-UHFFFAOYSA-N 0 0 502.578 5.448 50 5 KKBARN O=C(c1ccco1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000002327882 552095642 /nfs/dbraw/zinc/09/56/42/552095642.db2.gz WCAMSUCLLGQXNT-BYBRNZAOSA-N 0 0 531.524 5.044 50 5 KKBARN CCC[C@H]1c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2N=C2C(Nc3ccc(C)cc3)=Nc3ccccc3N21 ZINC000002343032 552098377 /nfs/dbraw/zinc/09/83/77/552098377.db2.gz GZVGRDREJJDUNX-VWLOTQADSA-N 0 0 505.582 6.944 50 5 KKBARN Brc1ccc(-c2cn3c4ccc5ccccc5c4nc3n2-c2ccc(Br)cc2)cc1 ZINC000002345510 552098846 /nfs/dbraw/zinc/09/88/46/552098846.db2.gz PEYVEXZCNIMVOZ-UHFFFAOYSA-N 0 0 517.224 7.623 50 5 KKBARN Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2c1 ZINC000002348302 552099418 /nfs/dbraw/zinc/09/94/18/552099418.db2.gz CRPDTYOUWJQYMF-UHFFFAOYSA-N 0 0 539.769 6.574 50 5 KKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@H](c1ccc(Cl)cc1Cl)N1c3ccccc3NC(=O)C1=N2 ZINC000002365441 552103645 /nfs/dbraw/zinc/10/36/45/552103645.db2.gz IEJOTKQXKICDEZ-QFIPXVFZSA-N 0 0 519.348 6.637 50 5 KKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c1=O ZINC000002393472 552109355 /nfs/dbraw/zinc/10/93/55/552109355.db2.gz KSOPKIMEJQWQMQ-UHFFFAOYSA-N 0 0 503.606 6.965 50 5 KKBARN COc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000002620700 552137881 /nfs/dbraw/zinc/13/78/81/552137881.db2.gz HRGNAPZDWIOXSC-UHFFFAOYSA-N 0 0 543.597 5.133 50 5 KKBARN CCOC(=O)c1c(N[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000002672875 552153875 /nfs/dbraw/zinc/15/38/75/552153875.db2.gz QOYDQIOVIFWNGT-LJQANCHMSA-N 0 0 520.822 5.250 50 5 KKBARN CCOC(=O)c1c(-c2ccccc2)csc1N[C@H](NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000002682646 552155764 /nfs/dbraw/zinc/15/57/64/552155764.db2.gz SLSMSXMOFWDJGQ-NRFANRHFSA-N 0 0 542.828 6.038 50 5 KKBARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)c2c(=O)[nH]c(SCc3ccccc3F)nc2N1 ZINC000002719585 552164006 /nfs/dbraw/zinc/16/40/06/552164006.db2.gz RMZGCRSQOVWILA-FQEVSTJZSA-N 0 0 510.547 5.305 50 5 KKBARN O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3Cl)cc2[N+](=O)[O-])c([N+](=O)[O-])c1)c1ccccc1Cl ZINC000002729549 552167840 /nfs/dbraw/zinc/16/78/40/552167840.db2.gz JDYDGHWSJYMOPZ-UHFFFAOYSA-N 0 0 565.369 6.905 50 5 KKBARN O=[N+]([O-])c1cnn(Cn2nc(-c3cccc(Br)c3)cc2-c2cccc(Br)c2)c1 ZINC000002733325 552169062 /nfs/dbraw/zinc/16/90/62/552169062.db2.gz NLONYKNYGXBTKV-UHFFFAOYSA-N 0 0 503.154 5.353 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1 ZINC000002735556 552169817 /nfs/dbraw/zinc/16/98/17/552169817.db2.gz XEDXPMHLSVBZTA-UHFFFAOYSA-N 0 0 528.308 6.099 50 5 KKBARN COc1cc(-c2ccc(NC(=O)c3ccc(F)c([N+](=O)[O-])c3)c(OC)c2)ccc1NC(=O)c1ccc(F)c([N+](=O)[O-])c1 ZINC000002738496 552171000 /nfs/dbraw/zinc/17/10/00/552171000.db2.gz XVSNATLTMVRDTE-UHFFFAOYSA-N 0 0 578.484 5.970 50 5 KKBARN CCOc1ccccc1C(=O)NN1C(=O)c2cc(Br)ccc2N[C@@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000002746793 552174099 /nfs/dbraw/zinc/17/40/99/552174099.db2.gz RGSYOFCCZQPDOO-NRFANRHFSA-N 0 0 545.777 5.321 50 5 KKBARN CCCCOc1ccc(C(=O)NN2C(=O)c3cc(Br)ccc3N[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002747252 552174510 /nfs/dbraw/zinc/17/45/10/552174510.db2.gz LQHQKATUPNFDQU-HSZRJFAPSA-N 0 0 539.386 5.448 50 5 KKBARN O=C(Oc1ccc(C(=O)c2ccccc2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000002752504 552176439 /nfs/dbraw/zinc/17/64/39/552176439.db2.gz XBSXDGWAFIVHLW-UHFFFAOYSA-N 0 0 512.430 5.172 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cc(C(F)(F)F)ccc1Cl ZINC000002759176 552181479 /nfs/dbraw/zinc/18/14/79/552181479.db2.gz HMLSPWKAKJAFJX-UHFFFAOYSA-N 0 0 562.671 6.969 50 5 KKBARN Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c4)c3n2)cc1 ZINC000002770296 552184171 /nfs/dbraw/zinc/18/41/71/552184171.db2.gz KCXGRWMYAGXFET-UHFFFAOYSA-N 0 0 553.419 6.082 50 5 KKBARN O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nc(-c2ccccc2)cs1)OCc1ccccc1 ZINC000002864718 552204942 /nfs/dbraw/zinc/20/49/42/552204942.db2.gz WALVPXUNNFKHJX-JOCHJYFZSA-N 0 0 502.552 5.195 50 5 KKBARN O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nc(-c2ccccc2)cs1)OCc1ccccc1 ZINC000002864717 552204944 /nfs/dbraw/zinc/20/49/44/552204944.db2.gz WALVPXUNNFKHJX-QFIPXVFZSA-N 0 0 502.552 5.195 50 5 KKBARN COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1[N+](=O)[O-] ZINC000002891167 552211684 /nfs/dbraw/zinc/21/16/84/552211684.db2.gz OEASZPYJFGDLAG-UHFFFAOYSA-N 0 0 506.584 5.280 50 5 KKBARN Cc1c(C(=O)Nc2cc(Sc3ccc(F)cc3)cc([N+](=O)[O-])c2)sc2nc(C)nc(N3CCOCC3)c12 ZINC000002911562 552214680 /nfs/dbraw/zinc/21/46/80/552214680.db2.gz HUPFFDVLZIBHSC-UHFFFAOYSA-N 0 0 539.614 5.596 50 5 KKBARN Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000002916685 552217502 /nfs/dbraw/zinc/21/75/02/552217502.db2.gz BNROMQVRCKXGBR-UHFFFAOYSA-N 0 0 544.240 5.220 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000002921042 552220269 /nfs/dbraw/zinc/22/02/69/552220269.db2.gz PPEUAPWPXQTCDU-ASZNLBCTSA-N 0 0 539.056 5.758 50 5 KKBARN O=C(Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000002923583 552222062 /nfs/dbraw/zinc/22/20/62/552222062.db2.gz RKJDLPNXOMBZRT-UHFFFAOYSA-N 0 0 522.367 5.244 50 5 KKBARN O=C1CS[C@@H](c2ccccc2[N+](=O)[O-])N1c1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1 ZINC000002949347 552228793 /nfs/dbraw/zinc/22/87/93/552228793.db2.gz PBRUNNFSJGXIKN-VWLOTQADSA-N 0 0 511.386 7.626 50 5 KKBARN CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2Cc1cccc([N+](=O)[O-])c1 ZINC000002956947 552232000 /nfs/dbraw/zinc/23/20/00/552232000.db2.gz MXYPMGHTIHTKBG-UHFFFAOYSA-N 0 0 561.447 5.268 50 5 KKBARN CC[C@H](Sc1nc2cc(C(=O)NCc3ccccc3)ccc2c2nc3ccccc3n21)C(=O)Nc1ccc2c(c1)OCO2 ZINC000002959500 552233111 /nfs/dbraw/zinc/23/31/11/552233111.db2.gz SFOPREUNBJXJJI-LJAQVGFWSA-N 0 0 589.677 6.204 50 5 KKBARN COc1cc(Br)c(CC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000002978525 552249674 /nfs/dbraw/zinc/24/96/74/552249674.db2.gz NKHXWBMEGLPSFS-HHHXNRCGSA-N 0 0 571.424 5.109 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000002987181 552250636 /nfs/dbraw/zinc/25/06/36/552250636.db2.gz PSVIRGMUJMLABA-PNZYDNNZSA-N 0 0 596.086 5.342 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000003002331 552252482 /nfs/dbraw/zinc/25/24/82/552252482.db2.gz SCQMNFDZMOSBFM-MFUBYVTQSA-N 0 0 584.437 5.273 50 5 KKBARN COc1ccccc1OC[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000003006424 552252919 /nfs/dbraw/zinc/25/29/19/552252919.db2.gz SENZXZINYNRLOS-OAQYLSRUSA-N 0 0 512.946 5.093 50 5 KKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1c(F)cccc1Cl)CC2 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O=C(CSc1nnnn1-c1ccccc1)Nc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000003671065 552412188 /nfs/dbraw/zinc/41/21/88/552412188.db2.gz NPXGOBICLRIWLN-UHFFFAOYSA-N 0 0 535.636 5.203 50 5 KKBARN COc1ccc(-c2ccc(/C=c3\sc4n(c3=O)[C@H](c3ccc(Cl)cc3)C(C(=O)OC(C)C)=C(C)N=4)o2)c([N+](=O)[O-])c1 ZINC000003771187 552416267 /nfs/dbraw/zinc/41/62/67/552416267.db2.gz SQQXQJLMLFCUHL-ZSJKCPIUSA-N 0 0 594.045 5.017 50 5 KKBARN CC(C)(C)C(=O)[C@@H](Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000004014654 552426272 /nfs/dbraw/zinc/42/62/72/552426272.db2.gz BSTGIMGUHIYXRZ-GDLZYMKVSA-N 0 0 637.110 6.661 50 5 KKBARN O=[N+]([O-])c1ccc(COc2c(Cl)cc(Cl)cc2S(=O)c2cc(Cl)cc(Cl)c2OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004018245 552429165 /nfs/dbraw/zinc/42/91/65/552429165.db2.gz GOTDTMKRNPERCC-UHFFFAOYSA-N 0 0 642.300 8.441 50 5 KKBARN O=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1cccc(C(=O)Nc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000004065204 552432176 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Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCCCC5)cc4)cs3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000008442586 553043908 /nfs/dbraw/zinc/04/39/08/553043908.db2.gz UFVIHOHSUQULRF-PMERELPUSA-N 0 0 601.754 6.865 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12 ZINC000008443919 553048434 /nfs/dbraw/zinc/04/84/34/553048434.db2.gz NINWTFVGAXOBQD-GDLZYMKVSA-N 0 0 681.431 8.425 50 5 KKBARN CC(C)[C@@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 ZINC000008449505 553057339 /nfs/dbraw/zinc/05/73/39/553057339.db2.gz HROWTBLKVBYFHV-UKIGHJFBSA-N 0 0 696.348 5.251 50 5 KKBARN COc1ccc(/C=C/C(=O)Nc2cc(Oc3cc(C)cc(C)c3)cc([N+](=O)[O-])c2)cc1COc1ccc(Br)cc1 ZINC000008455246 553071773 /nfs/dbraw/zinc/07/17/73/553071773.db2.gz PPTZLYHTXMWXAA-VZUCSPMQSA-N 0 0 603.469 8.006 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc([N+](=O)[O-])cc4)CCC[C@@H]3[C@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000008455430 553072426 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O=[N+]([O-])c1c(Sc2ccccc2Br)sc(Sc2ccccc2Br)c1[N+](=O)[O-] ZINC000008647946 553106473 /nfs/dbraw/zinc/10/64/73/553106473.db2.gz VMECVKZWOQAYNY-UHFFFAOYSA-N 0 0 548.259 7.392 50 5 KKBARN COc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2nc3ccccc3n2Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000008686306 553115122 /nfs/dbraw/zinc/11/51/22/553115122.db2.gz VGSQMYDZWXCOFQ-NTCAYCPXSA-N 0 0 508.538 5.147 50 5 KKBARN O=C(N[C@@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000008687349 553116634 /nfs/dbraw/zinc/11/66/34/553116634.db2.gz NCMALUNQCSBLMN-AWEZNQCLSA-N 0 0 516.621 5.314 50 5 KKBARN CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(C)c(-c1ccc([N+](=O)[O-])cc1)c2=O ZINC000008743242 553133508 /nfs/dbraw/zinc/13/35/08/553133508.db2.gz UNJSUMXTMBCDEV-CMJOXMDJSA-N 0 0 510.543 5.521 50 5 aggregator KKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3Cl)S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000008765785 553138484 /nfs/dbraw/zinc/13/84/84/553138484.db2.gz RXXHJIPLNWEYCR-UHFFFAOYSA-N 0 0 512.927 5.541 50 5 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JWJMOAGUGRHVMR-ZGQJUUMOSA-N 0 0 521.573 5.183 50 5 KKBARN COc1ccc2c3ccc(OC(=O)[C@@H](NC(=O)OCc4ccccc4)c4ccccc4)c(C)c3oc(=O)c2c1 ZINC000009034117 553201918 /nfs/dbraw/zinc/20/19/18/553201918.db2.gz GQUSRDZBBCCNIZ-MHZLTWQESA-N 0 0 523.541 5.836 50 5 biogenic KKBARN Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3s2)c(C)c1 ZINC000009144483 553213673 /nfs/dbraw/zinc/21/36/73/553213673.db2.gz OHWMMCGJYGTUPU-QGZVFWFLSA-N 0 0 520.636 6.501 50 5 KKBARN Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1 ZINC000009232777 553223887 /nfs/dbraw/zinc/22/38/87/553223887.db2.gz BXQHASQGKICNQE-OEAKJJBVSA-N 0 0 503.536 5.157 50 5 KKBARN Cc1ccccc1NC(=O)CSc1nnc2c3sc4nc(CC(C)C)c5c(c4c3ncn12)CCCC5 ZINC000009237286 553225867 /nfs/dbraw/zinc/22/58/67/553225867.db2.gz OHIJKAJCBPDAOX-UHFFFAOYSA-N 0 0 516.696 6.004 50 5 KKBARN CC(C)c1ccc(-n2cc(OC(=O)C3CCCCC3)c3c4nc5ccccc5n4c(C4CCCCC4)nc32)cc1 ZINC000009293334 553235294 /nfs/dbraw/zinc/23/52/94/553235294.db2.gz LAZJCWFXQQCVNT-UHFFFAOYSA-N 0 0 534.704 8.483 50 5 KKBARN O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]12 ZINC000009313381 553241129 /nfs/dbraw/zinc/24/11/29/553241129.db2.gz NMHDINZUWSXCHF-KRCBVYEFSA-N 0 0 500.554 6.345 50 5 KKBARN CC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000009543561 553277905 /nfs/dbraw/zinc/27/79/05/553277905.db2.gz KRHHGEAVEWJEJZ-UHFFFAOYSA-N 0 0 504.495 5.125 50 5 KKBARN CCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)c1 ZINC000009892494 553315143 /nfs/dbraw/zinc/31/51/43/553315143.db2.gz XMGXBUNUMRRHKJ-PDAMRLRISA-N 0 0 532.685 5.973 50 5 KKBARN CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4C5CC6CC(C5)CC4C6)c3)CC2)cc1 ZINC000009971846 553322662 /nfs/dbraw/zinc/32/26/62/553322662.db2.gz AQARQSGEIINIEC-UHFFFAOYSA-N 0 0 516.686 6.091 50 5 KKBARN COc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000009971821 553322673 /nfs/dbraw/zinc/32/26/73/553322673.db2.gz PEHALSKKPRKTFQ-ODAWRTACSA-N 0 0 518.658 5.583 50 5 KKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 ZINC000009972139 553323103 /nfs/dbraw/zinc/32/31/03/553323103.db2.gz ROAFDWYAXDXQST-SOFGYWHQSA-N 0 0 509.843 5.427 50 5 KKBARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000009986232 553323754 /nfs/dbraw/zinc/32/37/54/553323754.db2.gz LXKKTVBIJJRMSN-SANMLTNESA-N 0 0 517.973 5.890 50 5 KKBARN COc1cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[C@H](C)C4)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000010059000 553327155 /nfs/dbraw/zinc/32/71/55/553327155.db2.gz CGGNDXJKOYZCAB-AMXDTQDGSA-N 0 0 510.528 5.919 50 5 KKBARN O=[N+]([O-])c1ccc(S(=O)(=O)N=P(Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000011027063 553338805 /nfs/dbraw/zinc/33/88/05/553338805.db2.gz GZDIVNWCVKQEKP-UHFFFAOYSA-N 0 0 504.548 7.085 50 5 KKBARN CC(C)(C)c1ccc(-c2nc3oc4ccc(Br)cc4c(=O)c3c(=O)n2Cc2ccco2)cc1 ZINC000011851719 553343750 /nfs/dbraw/zinc/34/37/50/553343750.db2.gz CQOMHXRSHWOOPA-UHFFFAOYSA-N 0 0 505.368 5.871 50 5 KKBARN O=c1oc2cc(OCc3ccc(COc4ccc5c(c4)oc(=O)c4ccccc54)cc3)ccc2c2ccccc21 ZINC000011866667 553346999 /nfs/dbraw/zinc/34/69/99/553346999.db2.gz GFERULRDZNCNCN-UHFFFAOYSA-N 0 0 526.544 7.364 50 5 KKBARN COc1ccc(-n2c(=O)c(C(=O)Nc3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)cc3c2CCCC3=O)cc1 ZINC000012436605 553366236 /nfs/dbraw/zinc/36/62/36/553366236.db2.gz SNIIIKBPMNXPTD-UHFFFAOYSA-N 0 0 509.518 5.193 50 5 KKBARN CCN(CC)[P@]1(=Nc2ccc([N+](=O)[O-])cc2)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1c1ccccc1 ZINC000012492322 553381240 /nfs/dbraw/zinc/38/12/40/553381240.db2.gz NVPCWZGJXRJMBI-LCZMSYCRSA-N 0 0 528.597 7.745 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 ZINC000012524402 553383334 /nfs/dbraw/zinc/38/33/34/553383334.db2.gz HXVRMIWYMBDCEM-WMZSMKNFSA-N 0 0 522.605 5.868 50 5 KKBARN CCn1c2ccccc2c2cc([P@@](=Nc3ccc([N+](=O)[O-])cc3)(Oc3ccccc3)C(C)(C)C)ccc21 ZINC000012524612 553383563 /nfs/dbraw/zinc/38/35/63/553383563.db2.gz XFPKMEBGZYEZBL-DIPNUNPCSA-N 0 0 511.562 8.673 50 5 KKBARN CCOc1ccc(N=[P@@]2(N(CC)CC)/C(=C3/N(C)c4ccccc4C3(C)C)C=NN2C)c([N+](=O)[O-])c1 ZINC000012524677 553383732 /nfs/dbraw/zinc/38/37/32/553383732.db2.gz WSYLXTKGAQJFAR-DXGQCXMISA-N 0 0 510.579 6.568 50 5 KKBARN CCn1c2ccccc2c2cc([P@@](=Nc3cc([N+](=O)[O-])ccc3C)(N3CCCC3)C(C)(C)C)ccc21 ZINC000012524700 553383738 /nfs/dbraw/zinc/38/37/38/553383738.db2.gz YCARKFGAFUHJAO-PSXMRANNSA-N 0 0 502.599 7.999 50 5 KKBARN COc1cc(NC(=O)CSc2nnc(Nc3ccc(SC(F)F)cc3)s2)c(C)cc1[N+](=O)[O-] ZINC000012528922 553384753 /nfs/dbraw/zinc/38/47/53/553384753.db2.gz DVMVYHPYIXHFLW-UHFFFAOYSA-N 0 0 513.573 5.552 50 5 KKBARN COc1cc(NC(=O)COC(=O)c2c3ccccc3nc3c2C[C@@H](C(C)(C)C)CC3)c(C)cc1[N+](=O)[O-] ZINC000012540479 553388908 /nfs/dbraw/zinc/38/89/08/553388908.db2.gz XQPDKRXYNITUPC-KRWDZBQOSA-N 0 0 505.571 5.407 50 5 KKBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1)N1CCCc2ccccc21 ZINC000012542212 553390202 /nfs/dbraw/zinc/39/02/02/553390202.db2.gz WXAYTHGJPQYGCT-UHFFFAOYSA-N 0 0 512.513 6.024 50 5 KKBARN Cc1ccc(NS(=O)(=O)c2ccc(SCCOc3ccc(C(C)C)c(C)c3)c([N+](=O)[O-])c2)c(C)c1 ZINC000012546623 553391646 /nfs/dbraw/zinc/39/16/46/553391646.db2.gz MBXHJSBHPFUFHW-UHFFFAOYSA-N 0 0 514.669 6.615 50 5 KKBARN CCCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)cc1OCCC ZINC000012549122 553392525 /nfs/dbraw/zinc/39/25/25/553392525.db2.gz CHDNKKCLAQSPPF-UHFFFAOYSA-N 0 0 501.004 7.229 50 5 KKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012565913 553397026 /nfs/dbraw/zinc/39/70/26/553397026.db2.gz CFWNPEFLMDXFBX-UHFFFAOYSA-N 0 0 513.919 5.235 50 5 KKBARN Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c2ccccc2)cc1Cl ZINC000012566880 553397372 /nfs/dbraw/zinc/39/73/72/553397372.db2.gz AZUOVBZVLPIBGA-SANMLTNESA-N 0 0 522.001 6.330 50 5 KKBARN CCc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)nc2SCC(=O)N(c2ccccc2)C(C)C)cc1 ZINC000012574766 553398428 /nfs/dbraw/zinc/39/84/28/553398428.db2.gz GOPZWQORDVGWCS-UHFFFAOYSA-N 0 0 500.624 6.544 50 5 KKBARN CCn1c2ccccc2c2cc([P@@](=Nc3cccc([N+](=O)[O-])c3)(Oc3ccccc3)C(C)(C)C)ccc21 ZINC000012580895 553399047 /nfs/dbraw/zinc/39/90/47/553399047.db2.gz JZKKSSZSERXPAO-DIPNUNPCSA-N 0 0 511.562 8.673 50 5 KKBARN COc1ccc(/C=C/C(=O)O[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)cc1 ZINC000012581737 553399289 /nfs/dbraw/zinc/39/92/89/553399289.db2.gz VZAXVHZLEWAUKQ-PZVJUEDKSA-N 0 0 511.328 5.302 50 5 KKBARN Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c([N+](=O)[O-])c1 ZINC000012600543 553401392 /nfs/dbraw/zinc/40/13/92/553401392.db2.gz MTLCYXWQRASVOA-AREMUKBSSA-N 0 0 520.545 5.079 50 5 KKBARN CCOc1ccc(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)c([N+](=O)[O-])c1 ZINC000012600915 553401638 /nfs/dbraw/zinc/40/16/38/553401638.db2.gz CBHZZVDCSHBVIP-JLHYYAGUSA-N 0 0 518.551 5.103 50 5 KKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1cc(Cl)ccc1Cl ZINC000012602392 553401998 /nfs/dbraw/zinc/40/19/98/553401998.db2.gz VFIMDOANWUEBIA-UHFFFAOYSA-N 0 0 503.367 5.980 50 5 KKBARN Cc1ccc(S(=O)(=O)N(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1C ZINC000012622128 553403954 /nfs/dbraw/zinc/40/39/54/553403954.db2.gz MHXLUHYAEJAPMC-UHFFFAOYSA-N 0 0 515.396 5.103 50 5 KKBARN CCN(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012660671 553411868 /nfs/dbraw/zinc/41/18/68/553411868.db2.gz AESQVHHCZQBHOC-UHFFFAOYSA-N 0 0 516.019 5.109 50 5 KKBARN C[C@@H](Sc1nnc(-c2c[nH]c3ccccc32)n1-c1ccc(Cl)cc1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000012749263 553420536 /nfs/dbraw/zinc/42/05/36/553420536.db2.gz RAVPQDJFEQMYBS-OAHLLOKOSA-N 0 0 518.986 6.097 50 5 KKBARN C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012918134 553427294 /nfs/dbraw/zinc/42/72/94/553427294.db2.gz SFQRAAHDIFBZJJ-CYBMUJFWSA-N 0 0 507.478 5.475 50 5 KKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCN(C(=S)Nc2ccc(F)cc2Br)CC1 ZINC000012956258 553429739 /nfs/dbraw/zinc/42/97/39/553429739.db2.gz RHNCLMCJHMJIEL-UHFFFAOYSA-N 0 0 521.334 5.424 50 5 KKBARN C[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)Nc1ccccc1C(=O)Nc1cccc(Cl)c1 ZINC000013017546 553433222 /nfs/dbraw/zinc/43/32/22/553433222.db2.gz GOLMXQYRRHVGQU-CYBMUJFWSA-N 0 0 506.868 5.958 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 ZINC000013302049 553457877 /nfs/dbraw/zinc/45/78/77/553457877.db2.gz WTCSQFIIUQPWLP-ZFEPTCRASA-N 0 0 507.924 6.963 50 5 KKBARN Cc1ccc(C2=NN(c3nc4ccc(Cl)cc4c(-c4ccccc4)n3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000013551990 553470727 /nfs/dbraw/zinc/47/07/27/553470727.db2.gz QBGVGABMDLDXET-MUUNZHRXSA-N 0 0 519.992 7.523 50 5 KKBARN CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3ccc(OC)cc3c(=O)oc2c1C ZINC000013557591 553471303 /nfs/dbraw/zinc/47/13/03/553471303.db2.gz SEDVAGLXORMEAH-NSYGIPOTSA-N 0 0 503.551 5.510 50 5 KKBARN COc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)cc1 ZINC000013643649 553479437 /nfs/dbraw/zinc/47/94/37/553479437.db2.gz TWDVTRCEVZWQCF-UHFFFAOYSA-N 0 0 511.485 6.062 50 5 KKBARN COc1ccccc1OCc1cccc(-c2nc3c4sc5nc(C(F)F)cc(C)c5c4ncn3n2)c1 ZINC000013644198 553479743 /nfs/dbraw/zinc/47/97/43/553479743.db2.gz QKDNBRDZIPWRTN-UHFFFAOYSA-N 0 0 503.534 6.388 50 5 KKBARN Cc1nn(C(C)C)c2nc(C3CC3)cc(C(=O)Nc3cc(Oc4cc(C)cc(C)c4C)cc([N+](=O)[O-])c3)c12 ZINC000013961414 553498937 /nfs/dbraw/zinc/49/89/37/553498937.db2.gz DJAZKURCIUKRDX-UHFFFAOYSA-N 0 0 513.598 7.076 50 5 KKBARN CCOc1ccc(NC(=O)COC(=O)c2oc3ccccc3c2CSC2CCCCC2)c([N+](=O)[O-])c1 ZINC000014358288 553512868 /nfs/dbraw/zinc/51/28/68/553512868.db2.gz CUYLSUUIUKCKKF-UHFFFAOYSA-N 0 0 512.584 6.101 50 5 KKBARN COc1ccc(NC(=O)CSc2nnc(-c3ccc4ccccc4n3)n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000014945360 553522188 /nfs/dbraw/zinc/52/21/88/553522188.db2.gz IBTIAJHKBFDPGF-UHFFFAOYSA-N 0 0 512.551 5.130 50 5 KKBARN Cc1ccc(C(=O)c2c(C(=O)OC(C)C)c(C(=O)OC(C)C)c3ccc4ccc5cccnc5c4n32)cc1 ZINC000015226543 553529335 /nfs/dbraw/zinc/52/93/35/553529335.db2.gz ZRALUZXKZLCOHU-UHFFFAOYSA-N 0 0 508.574 6.311 50 5 KKBARN CCCCCC[C@@H]1Oc2ccc([N+](=O)[O-])cc2[C@@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 ZINC000015239971 553530118 /nfs/dbraw/zinc/53/01/18/553530118.db2.gz JUEZFFDZINZSQV-ACHIHNKUSA-N 0 0 520.629 8.111 50 5 KKBARN COc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2C2CCCCC2)c([N+](=O)[O-])c1 ZINC000015910663 553540888 /nfs/dbraw/zinc/54/08/88/553540888.db2.gz APTWITHRGCXIFC-UHFFFAOYSA-N 0 0 527.603 5.115 50 5 KKBARN O=C(c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)cc2ccccn21)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000016035517 553552144 /nfs/dbraw/zinc/55/21/44/553552144.db2.gz GYUYHHPUEUMPCU-UHFFFAOYSA-N 0 0 506.902 5.144 50 5 KKBARN CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000016433337 553563528 /nfs/dbraw/zinc/56/35/28/553563528.db2.gz BGLCJGQXMXQYBV-UHFFFAOYSA-N 0 0 515.545 5.468 50 5 KKBARN CCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016435734 553563625 /nfs/dbraw/zinc/56/36/25/553563625.db2.gz ZCORGRGHNAGEDL-UHFFFAOYSA-N 0 0 525.609 5.945 50 5 KKBARN CCCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016487549 553566332 /nfs/dbraw/zinc/56/63/32/553566332.db2.gz KPDHRCCXIZCDBT-VWLOTQADSA-N 0 0 512.031 5.726 50 5 KKBARN CCCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1C)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000016529958 553567301 /nfs/dbraw/zinc/56/73/01/553567301.db2.gz QUSAJEXKXOUERE-MHZLTWQESA-N 0 0 505.640 5.690 50 5 KKBARN COc1ccc(-n2cc(-c3ccccc3)c3c2ncnc3N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000016712840 553575136 /nfs/dbraw/zinc/57/51/36/553575136.db2.gz PHDGLGRALMICGD-UHFFFAOYSA-N 0 0 506.566 5.331 50 5 KKBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc4ccccc4c3)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133712 553592241 /nfs/dbraw/zinc/59/22/41/553592241.db2.gz NFSSKPZHRFANKT-QHCPKHFHSA-N 0 0 501.568 5.484 50 5 KKBARN CCOc1ccc(-n2cc(-c3ccccc3)c3c2ncnc3N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000017315356 553593025 /nfs/dbraw/zinc/59/30/25/553593025.db2.gz IXMAOIWAKSWFNW-UHFFFAOYSA-N 0 0 520.593 5.721 50 5 KKBARN C[C@H]1N(C)c2cc(NC(=O)c3cccs3)c([P@@](=O)(Nc3ccc([N+](=O)[O-])cc3)N3CCOCC3)cc2C1(C)C ZINC000017595785 553598477 /nfs/dbraw/zinc/59/84/77/553598477.db2.gz DPRUJUNHAFZBDE-CCXGIQIYSA-N 0 0 569.624 5.287 50 5 KKBARN Cc1ccc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1F ZINC000020320863 553637891 /nfs/dbraw/zinc/63/78/91/553637891.db2.gz IHINLGZRLIQOKG-UHFFFAOYSA-N 0 0 523.565 5.595 50 5 KKBARN O=c1[nH]n(C2CCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3cc4cccc5c4n(c3=O)CC5)c12 ZINC000079473648 553672894 /nfs/dbraw/zinc/67/28/94/553672894.db2.gz FDVUWNSKTFJKTD-UHFFFAOYSA-N 0 0 506.562 6.175 50 5 KKBARN Cc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccccc4)cnn3[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000020574955 553674788 /nfs/dbraw/zinc/67/47/88/553674788.db2.gz LIPRNFVAQISNKX-AREMUKBSSA-N 0 0 522.565 5.588 50 5 KKBARN Cc1ccc(-n2ncc(C(=O)Nc3cc([N+](=O)[O-])ccc3F)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000020575945 553675506 /nfs/dbraw/zinc/67/55/06/553675506.db2.gz JSGNEGVKZCJBBQ-UHFFFAOYSA-N 0 0 523.565 5.595 50 5 KKBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)cnn2-c2ccccc2)CC1 ZINC000020576051 553675762 /nfs/dbraw/zinc/67/57/62/553675762.db2.gz XYUKYFYOVGQEMM-UHFFFAOYSA-N 0 0 509.538 5.286 50 5 KKBARN O=[N+]([O-])c1ccc([C@@H]2N(c3ccccc3)N=C(c3ccccc3)N2c2ccc(N3CCOCC3)cc2)cc1 ZINC000020076369 553676251 /nfs/dbraw/zinc/67/62/51/553676251.db2.gz CLXROLOHZKVPLM-PMERELPUSA-N 0 0 505.578 5.819 50 5 KKBARN Cc1cccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)C5CCC5)CC4)n3c2)c1 ZINC000085410174 553680305 /nfs/dbraw/zinc/68/03/05/553680305.db2.gz LLJLENBDLMTRAQ-UHFFFAOYSA-N 0 0 509.610 5.329 50 5 KKBARN Cc1cccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)CC(C)(C)C)CC4)n3c2)c1 ZINC000085410147 553680368 /nfs/dbraw/zinc/68/03/68/553680368.db2.gz OVOICAIIVIVQSR-UHFFFAOYSA-N 0 0 525.653 5.965 50 5 KKBARN CCOc1ccc(N2C(=O)/C(=C\c3ccc(C(C)(C)C)cc3)S(=O)(=O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020662731 553685555 /nfs/dbraw/zinc/68/55/55/553685555.db2.gz FBWCTIPRLTZVNU-ABBNRAPFSA-N 0 0 520.607 5.792 50 5 KKBARN O=C(c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000020664085 553686137 /nfs/dbraw/zinc/68/61/37/553686137.db2.gz IFSPXNRESXBCPW-UHFFFAOYSA-N 0 0 516.392 5.610 50 5 KKBARN CCOc1ccc(-c2cc(C(=O)NCc3ccc(C)cc3)c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000020849688 553699437 /nfs/dbraw/zinc/69/94/37/553699437.db2.gz WCVNNHSKKBLYIR-UHFFFAOYSA-N 0 0 507.550 5.837 50 5 KKBARN Cc1cccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000020940613 553704673 /nfs/dbraw/zinc/70/46/73/553704673.db2.gz CTNJOPKYAJZXRO-RUZDIDTESA-N 0 0 508.538 5.280 50 5 KKBARN O=[N+]([O-])c1cc(Br)cnc1Sc1nnc(SCc2cccc(C(F)(F)F)c2)s1 ZINC000095703718 553708691 /nfs/dbraw/zinc/70/86/91/553708691.db2.gz KCRMFBBUTOGIDP-UHFFFAOYSA-N 0 0 509.354 6.066 50 5 KKBARN CC(=O)Nc1ccc(Nc2cc(Oc3ccc(Br)cc3)c(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000096021980 553718740 /nfs/dbraw/zinc/71/87/40/553718740.db2.gz QDFNSYQMNBLCGJ-UHFFFAOYSA-N 0 0 574.331 6.145 50 5 KKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000096022106 553719578 /nfs/dbraw/zinc/71/95/78/553719578.db2.gz GKIOLGDHUXLMRI-HAMILOMTSA-N 0 0 544.740 6.872 50 5 KKBARN Cc1cc2ccccn2c1C(=O)c1ccc(NNc2ccc(C(=O)c3c(C)cc4ccccn43)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000096022263 553720398 /nfs/dbraw/zinc/72/03/98/553720398.db2.gz BPEHFGRLXPNSRD-UHFFFAOYSA-N 0 0 588.580 6.526 50 5 KKBARN O=c1/c(=C\c2ccccc2[N+](=O)[O-])sc2n1[C@@H](c1ccc(Cl)cc1)C1=C(N=2)/C(=C/c2ccc(Cl)cc2)CCC1 ZINC000096022519 553721547 /nfs/dbraw/zinc/72/15/47/553721547.db2.gz BICZCMDTWUFBLU-HLYMYNNUSA-N 0 0 574.489 6.698 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@@H]2[C@H]1c1ccc(Br)cc1 ZINC000096022725 553722310 /nfs/dbraw/zinc/72/23/10/553722310.db2.gz ZOESZJOOIKSZAE-IXXPZIILSA-N 0 0 680.397 7.393 50 5 KKBARN O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(OCc2ccccc2)c1)NCc1ccccc1 ZINC000096278900 553735818 /nfs/dbraw/zinc/73/58/18/553735818.db2.gz RTRLHBDDJVCLPP-MHZLTWQESA-N 0 0 505.574 6.494 50 5 KKBARN Cc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2CN2CCN(C(=O)CC(C)C)CC2)cc1 ZINC000096292302 553746255 /nfs/dbraw/zinc/74/62/55/553746255.db2.gz BOTXWKZYNONXAS-UHFFFAOYSA-N 0 0 511.626 5.575 50 5 KKBARN O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 ZINC000096398767 553753310 /nfs/dbraw/zinc/75/33/10/553753310.db2.gz VGBBXJUWSWAXFG-QBXNEHLRSA-N 0 0 514.028 6.573 50 5 KKBARN CCCc1ccc(C(=O)N(c2ccccc2)[C@H]2C[C@@H](C)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000097940047 553763584 /nfs/dbraw/zinc/76/35/84/553763584.db2.gz HXMKCUJHWXRGRT-IPBJYNAHSA-N 0 0 533.628 7.374 50 5 KKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cccc(Cn4cc(Br)c([N+](=O)[O-])n4)c3)nc12 ZINC000097945721 553774168 /nfs/dbraw/zinc/77/41/68/553774168.db2.gz LKXQHPHRSKTUFH-UHFFFAOYSA-N 0 0 535.387 5.087 50 5 KKBARN Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)c2c1 ZINC000097948710 553796003 /nfs/dbraw/zinc/79/60/03/553796003.db2.gz NOPYYEDIGATLNC-UHFFFAOYSA-N 0 0 597.421 7.713 50 5 KKBARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(C)cc(C)c2)c1NC(=O)c1ccc([N+](=O)[O-])o1 ZINC000025154459 553798008 /nfs/dbraw/zinc/79/80/08/553798008.db2.gz DIYCIKXYXFKQOQ-UHFFFAOYSA-N 0 0 504.543 5.901 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 ZINC000097949087 553799406 /nfs/dbraw/zinc/79/94/06/553799406.db2.gz VAVPYYZCKUMCKD-RSXGOPAZSA-N 0 0 642.432 7.747 50 5 KKBARN O=C(Nc1cc(Sc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 ZINC000097949259 553800876 /nfs/dbraw/zinc/80/08/76/553800876.db2.gz AUHRZPMKZCJAEA-UHFFFAOYSA-N 0 0 693.299 8.252 50 5 KKBARN Cc1ccc(-n2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nnc2-c2cc(Br)ccc2O)c(C)c1 ZINC000097950081 553803495 /nfs/dbraw/zinc/80/34/95/553803495.db2.gz KODCQAWGQSAKNC-UHFFFAOYSA-N 0 0 554.426 5.658 50 5 KKBARN Cc1ccc(-c2nn3c4ccc(NC(=O)CNS(=O)(=O)c5ccc(C)cc5)cc4nc3c3ccccc32)cc1 ZINC000097950506 553804530 /nfs/dbraw/zinc/80/45/30/553804530.db2.gz KLCKGZQKGDLTCT-UHFFFAOYSA-N 0 0 535.629 5.237 50 5 KKBARN CN(C(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1cccc([N+](=O)[O-])c1)C1CCCCC1 ZINC000025396354 553808098 /nfs/dbraw/zinc/80/80/98/553808098.db2.gz HZMBRGMFFRJQMP-HEHNFIMWSA-N 0 0 513.594 5.968 50 5 KKBARN CCOC(=O)c1oc2ccccc2c1CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1OC ZINC000025396757 553808401 /nfs/dbraw/zinc/80/84/01/553808401.db2.gz NSPMFTLPPFIOPJ-UHFFFAOYSA-N 0 0 503.536 6.158 50 5 KKBARN CCCC[C@H](CC)CN(C[C@@H](CC)CCCC)S(=O)(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000025692174 553812488 /nfs/dbraw/zinc/81/24/88/553812488.db2.gz KBWCYWVRWWGMBA-GOTSBHOMSA-N 0 0 511.729 5.855 50 5 KKBARN CC[C@H](C)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](C)CC)cc1 ZINC000025783408 553813818 /nfs/dbraw/zinc/81/38/18/553813818.db2.gz BKZHWPNOWRKQDR-PMACEKPBSA-N 0 0 518.570 6.394 50 5 KKBARN CC(C)Cn1cc(OC(=O)c2ccc(Cl)cc2)c2c3nc4ccccc4n3c(-c3ccc(Cl)cc3)nc21 ZINC000097954897 553826439 /nfs/dbraw/zinc/82/64/39/553826439.db2.gz XIMQROQDHGSODC-UHFFFAOYSA-N 0 0 529.427 7.686 50 5 KKBARN COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(Cl)cc2C)c(Cl)c1 ZINC000027521506 553827696 /nfs/dbraw/zinc/82/76/96/553827696.db2.gz YFAKJVQGADVTEY-WSDLNYQXSA-N 0 0 500.338 5.628 50 5 KKBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1C ZINC000027521974 553828394 /nfs/dbraw/zinc/82/83/94/553828394.db2.gz WMUCWSBQQSTHSP-MTJSOVHGSA-N 0 0 500.338 5.628 50 5 KKBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(C)c(Cl)c1 ZINC000027521972 553828452 /nfs/dbraw/zinc/82/84/52/553828452.db2.gz VATICMWNXWAOAO-NHDPSOOVSA-N 0 0 500.338 5.628 50 5 KKBARN CCCCOc1ccc([C@@H]2[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000027523021 553829998 /nfs/dbraw/zinc/82/99/98/553829998.db2.gz LEWVALIQIWRJGE-RPWUZVMVSA-N 0 0 519.941 5.180 50 5 KKBARN Cc1ccc(-c2nn(-c3cc(N4CCN(C(=O)c5cccc(Br)c5)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1 ZINC000029491228 553844978 /nfs/dbraw/zinc/84/49/78/553844978.db2.gz FEYZTBFYNWRYMB-UHFFFAOYSA-N 0 0 624.495 5.994 50 5 KKBARN Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)c2)CC1 ZINC000029492779 553846125 /nfs/dbraw/zinc/84/61/25/553846125.db2.gz HQQSPWYMJXNJLC-UHFFFAOYSA-N 0 0 580.044 5.885 50 5 KKBARN CCOc1ccc(NC(=S)NC(=O)c2cc(-c3cccc(OC(C)C)c3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000097959877 553866831 /nfs/dbraw/zinc/86/68/31/553866831.db2.gz FWEOIKVYIQNWLL-UHFFFAOYSA-N 0 0 530.606 6.123 50 5 KKBARN C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000032578455 553869366 /nfs/dbraw/zinc/86/93/66/553869366.db2.gz TYEQGXJBFZSLSP-OAHLLOKOSA-N 0 0 500.577 5.073 50 5 KKBARN O=c1oc2ccc3ccccc3c2cc1-c1cnc(N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)s1 ZINC000097965230 553903980 /nfs/dbraw/zinc/90/39/80/553903980.db2.gz SQWUQFQPOISLGK-WDOXXLSMSA-N 0 0 565.698 8.871 50 5 KKBARN Cc1cc(C)cc(-n2c(SCc3cccc([N+](=O)[O-])c3)nc3cc(C(=O)NCC(C)C)ccc3c2=O)c1 ZINC000033077689 553906901 /nfs/dbraw/zinc/90/69/01/553906901.db2.gz WLZDVUJYAIGXOZ-UHFFFAOYSA-N 0 0 516.623 5.589 50 5 KKBARN Cc1cc(C)cc(-n2c(=O)c3ccc(C(=O)N4CCCC4)cc3nc2SCc2ccc([N+](=O)[O-])cc2)c1 ZINC000033077985 553908026 /nfs/dbraw/zinc/90/80/26/553908026.db2.gz RDZAXSHUKJHBON-UHFFFAOYSA-N 0 0 514.607 5.439 50 5 KKBARN O=C(c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(-c1cccc(F)c1)c2=O)N1CCCCC1 ZINC000033077937 553908072 /nfs/dbraw/zinc/90/80/72/553908072.db2.gz LJRTWOSOTLUWRO-UHFFFAOYSA-N 0 0 518.570 5.351 50 5 KKBARN CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl ZINC000033337952 553921811 /nfs/dbraw/zinc/92/18/11/553921811.db2.gz KXUSHXSKBYIWNS-MFOYZWKCSA-N 0 0 511.339 5.080 50 5 KKBARN CSc1nnc2c(n1)O[C@@H](c1cc(Br)c(OC(=O)c3ccc([N+](=O)[O-])cc3)c(Br)c1)Nc1ccccc1-2 ZINC000033353072 553922913 /nfs/dbraw/zinc/92/29/13/553922913.db2.gz RJTRBJMUNAJNLN-NRFANRHFSA-N 0 0 645.289 6.416 50 5 KKBARN COc1ccc(C2=NN(c3nc4ccc(Cl)cc4c(-c4ccccc4)n3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000033353420 553925004 /nfs/dbraw/zinc/92/50/04/553925004.db2.gz XEUHWBYJVWPJPD-NDEPHWFRSA-N 0 0 535.991 7.223 50 5 KKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3ccc4ccccc4c3)cc21 ZINC000033353752 553926805 /nfs/dbraw/zinc/92/68/05/553926805.db2.gz PWOWAAFGOZTDBJ-UHFFFAOYSA-N 0 0 528.542 6.041 50 5 KKBARN Cc1ccc(C(=O)Oc2cc3c4ccccc4c(=O)c4ccc5c6ccc7c(=O)c8ccccc8c8cc(OC(=O)c9ccc(C)cc9)c(c2c5c43)c6c78)cc1 ZINC000033354509 553930016 /nfs/dbraw/zinc/93/00/16/553930016.db2.gz VOJZANGBNUAGAI-UHFFFAOYSA-N 0 0 724.768 11.001 50 5 KKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000033355287 553933972 /nfs/dbraw/zinc/93/39/72/553933972.db2.gz XRZRZZBQPAPSNF-HFESIUDZSA-N 0 0 567.528 6.337 50 5 KKBARN O=C(c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000033358213 553953586 /nfs/dbraw/zinc/95/35/86/553953586.db2.gz GNTSODVFCKWKHV-LJAQVGFWSA-N 0 0 622.972 7.709 50 5 KKBARN O=C(Nc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1Br ZINC000033358193 553953656 /nfs/dbraw/zinc/95/36/56/553953656.db2.gz WRVCWQGYQSPKSZ-NOZRDPDXSA-N 0 0 697.590 5.357 50 5 KKBARN O=C(Nc1ccc(I)cc1)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O ZINC000033358237 553953993 /nfs/dbraw/zinc/95/39/93/553953993.db2.gz SUNRLQCZWDWJBT-UHFFFAOYSA-N 0 0 621.412 6.404 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3cnn4c3nc(-c3ccc(Br)cc3)cc4C(F)(F)F)cc([N+](=O)[O-])c2)c1 ZINC000033358358 553954852 /nfs/dbraw/zinc/95/48/52/553954852.db2.gz ILTPLIUZVGKLQS-UHFFFAOYSA-N 0 0 654.443 8.562 50 5 KKBARN Cc1c(Cl)cccc1N1C(=O)[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H]1c1cccc(Br)c1 ZINC000033358493 553956199 /nfs/dbraw/zinc/95/61/99/553956199.db2.gz WGCBPMYDURRHFO-RTWAWAEBSA-N 0 0 540.757 5.072 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1cc(C(C)C)c(OC)cc1C ZINC000033358531 553956525 /nfs/dbraw/zinc/95/65/25/553956525.db2.gz IIMUULIKKWKENV-CUJVHFRDSA-N 0 0 677.779 6.853 50 5 KKBARN O=C1S/C(=C\c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000033380668 553957942 /nfs/dbraw/zinc/95/79/42/553957942.db2.gz DVOOWSBNWFBPEN-UUYOSTAYSA-N 0 0 515.374 6.717 50 5 KKBARN CC[C@@H](C)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000033623977 553964831 /nfs/dbraw/zinc/96/48/31/553964831.db2.gz YRPWFSVWGOKVNK-OAHLLOKOSA-N 0 0 501.996 5.345 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1c2ccccc2nc2c1C[C@@H](C(C)(C)C)C/C2=C/c1cccs1 ZINC000097979670 553981310 /nfs/dbraw/zinc/98/13/10/553981310.db2.gz NZGXUCPHRRBDOY-YKRMCXMESA-N 0 0 585.682 7.158 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1c2ccccc2nc2c1C[C@H](C(C)(C)C)C/C2=C/c1cccs1 ZINC000097979671 553981355 /nfs/dbraw/zinc/98/13/55/553981355.db2.gz NZGXUCPHRRBDOY-RMWKRFJVSA-N 0 0 585.682 7.158 50 5 KKBARN CC(C)(C)[C@H]1Cc2c(nc3ccccc3c2C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)/C(=C\c2ccc3c(c2)OCO3)C1 ZINC000097979863 553982973 /nfs/dbraw/zinc/98/29/73/553982973.db2.gz NNZSXIZTSBSIJL-GUBQRQEFSA-N 0 0 628.081 7.470 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C/[P@@](=Nc1ccc([N+](=O)[O-])cc1Br)(C1CCCCC1)N1CCOCC1 ZINC000097981015 553991614 /nfs/dbraw/zinc/99/16/14/553991614.db2.gz OUUZYNIYLCBNRY-OWFRNBMJSA-N 0 0 587.499 8.039 50 5 KKBARN O=C(COC(=O)c1c2ccccc2nc2c1CCCC2=Cc1cccc([N+](=O)[O-])c1)c1ccc(Cl)s1 ZINC000034702479 553993086 /nfs/dbraw/zinc/99/30/86/553993086.db2.gz PYHMHMVOMJCCAR-LGMDPLHJSA-N 0 0 518.978 6.775 50 5 KKBARN COc1ccc(Oc2ccc(/C=C3\CCn4c3nc3scc(-c5ccccc5)c3c4=O)cc2[N+](=O)[O-])cc1 ZINC000097981381 553993514 /nfs/dbraw/zinc/99/35/14/553993514.db2.gz KCTACSBHHKATKU-HMMYKYKNSA-N 0 0 523.570 6.778 50 5 KKBARN CCOC(=O)c1c(C)c(-c2ccccc2)sc1NC(=O)CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000097981584 553995420 /nfs/dbraw/zinc/99/54/20/553995420.db2.gz IHSCEEWKVKKFKK-UHFFFAOYSA-N 0 0 543.045 5.223 50 5 KKBARN CCOC(=O)c1c2nc3ccccc3nc2n(-c2ccc(I)cc2)c1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000097982712 554005195 /nfs/dbraw/zinc/00/51/95/554005195.db2.gz GSFRTFFHSKNCJE-UHFFFAOYSA-N 0 0 641.809 6.169 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1/C=NN(c2ccccc2)[P@@]1(=Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000097983990 554013477 /nfs/dbraw/zinc/01/34/77/554013477.db2.gz QOLMVMFRUHRHJQ-BDPUDFATSA-N 0 0 533.572 7.813 50 5 KKBARN CC1(C)CC2=NN(c3ccccc3)[P@@](=Nc3ccccc3[N+](=O)[O-])(c3ccccc3)C2=C(N2CCOCC2)C1 ZINC000097984130 554014263 /nfs/dbraw/zinc/01/42/63/554014263.db2.gz WORPOWVJTKISCC-KDXMTYKHSA-N 0 0 541.592 6.908 50 5 KKBARN CC1(C)CC2=NN(c3ccccc3)[P@](=Nc3ccccc3[N+](=O)[O-])(c3ccccc3)C2=C(N2CCOCC2)C1 ZINC000097984131 554014271 /nfs/dbraw/zinc/01/42/71/554014271.db2.gz WORPOWVJTKISCC-LDLOPFEMSA-N 0 0 541.592 6.908 50 5 KKBARN CCn1c2ccccc2c2cc([P@](/C=C3/N(C)c4ccccc4C3(C)C)(=NC(=O)c3ccc([N+](=O)[O-])cc3)N3CCOCC3)ccc21 ZINC000097984626 554017464 /nfs/dbraw/zinc/01/74/64/554017464.db2.gz JSWDPUZYEKFLDI-YBNYYNFXSA-N 0 0 647.716 7.906 50 5 KKBARN CCn1c2ccccc2c2cc([P@](/C=C3\N(C)c4ccccc4C3(C)C)(=Nc3cc([N+](=O)[O-])ccc3C)N(C)C)ccc21 ZINC000097984590 554017515 /nfs/dbraw/zinc/01/75/15/554017515.db2.gz KDJUZEZZCIOQLZ-BHAZPOGSSA-N 0 0 591.696 8.935 50 5 KKBARN O=c1/c(=C\c2ccccc2[N+](=O)[O-])sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)/C(=C/c2ccc(Cl)cc2)CCC1 ZINC000097984877 554018799 /nfs/dbraw/zinc/01/87/99/554018799.db2.gz BICZCMDTWUFBLU-ZIHKIDLISA-N 0 0 574.489 6.698 50 5 KKBARN O=c1/c(=C\c2cccc([N+](=O)[O-])c2)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)/C(=C/c2ccc(Cl)cc2)CCC1 ZINC000097984946 554019578 /nfs/dbraw/zinc/01/95/78/554019578.db2.gz ONWYJRIGTWYJEU-YESAXYBHSA-N 0 0 574.489 6.698 50 5 KKBARN CCCn1nc2ccccc2c1[P@](=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)(Oc1cccc2cccnc21)C(C)(C)C ZINC000097984993 554019748 /nfs/dbraw/zinc/01/97/48/554019748.db2.gz WJNMQAJBHAWIHO-FAIXQHPJSA-N 0 0 591.630 6.911 50 5 KKBARN O=C(Oc1ccccc1)Oc1ccc(N(C(=O)Oc2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12 ZINC000097985265 554022191 /nfs/dbraw/zinc/02/21/91/554022191.db2.gz RINXITHHPDIRAH-UHFFFAOYSA-N 0 0 584.562 6.720 50 5 KKBARN Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Sc5ccc(Br)cc5)cc([N+](=O)[O-])c4)c3N2)cc1 ZINC000097985358 554023198 /nfs/dbraw/zinc/02/31/98/554023198.db2.gz ZLGYBQFQIRSPMG-ZEQRLZLVSA-N 0 0 632.462 7.926 50 5 KKBARN Cc1cc(C)cc(OCc2nc(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)Nc3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000034906230 554026837 /nfs/dbraw/zinc/02/68/37/554026837.db2.gz KGPCFFWZIDMSQX-VXKWHMMOSA-N 0 0 523.615 5.110 50 5 KKBARN Cc1cc(C)cc(OCc2nc(C(=O)N[C@H]3CCCC[C@H]3NC(=O)Nc3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000034906232 554026892 /nfs/dbraw/zinc/02/68/92/554026892.db2.gz KGPCFFWZIDMSQX-FCHUYYIVSA-N 0 0 523.615 5.110 50 5 KKBARN O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000097995381 554034518 /nfs/dbraw/zinc/03/45/18/554034518.db2.gz AXAJNPVHJRIIRB-ULWXPFJOSA-N 0 0 538.644 6.147 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Br ZINC000097997089 554039452 /nfs/dbraw/zinc/03/94/52/554039452.db2.gz QAKNOOSLYLTUCQ-UHFFFAOYSA-N 0 0 616.325 7.270 50 5 KKBARN Cc1ccc(-c2nn(CC(=O)Nc3ccc4c(c3)nc3c5ccccc5c(-c5ccc(Cl)cc5)nn43)c(=O)c3ccccc32)cc1 ZINC000097999426 554042936 /nfs/dbraw/zinc/04/29/36/554042936.db2.gz GSBRELKUNQAKOL-UHFFFAOYSA-N 0 0 621.100 7.680 50 5 KKBARN COc1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000035304373 554043086 /nfs/dbraw/zinc/04/30/86/554043086.db2.gz XTNYWUMMEDTUFN-UHFFFAOYSA-N 0 0 505.310 5.285 50 5 KKBARN CC(C)c1ccc(C2=NN(c3ccccc3)[C@]3(SC(C(=O)c4ccccc4)=NN3c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000097999494 554043470 /nfs/dbraw/zinc/04/34/70/554043470.db2.gz KRVFBFVWRSWXIT-DIPNUNPCSA-N 0 0 623.738 8.551 50 5 KKBARN COc1c(Br)cc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000097999914 554046735 /nfs/dbraw/zinc/04/67/35/554046735.db2.gz WSXPUFFQKUOVSS-PLQXQRLBSA-N 0 0 653.352 5.761 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)c1ccccc1C(c1cc(C)ccc1C)=NN2c1ccccc1 ZINC000098002720 554054533 /nfs/dbraw/zinc/05/45/33/554054533.db2.gz CISJKYBSEAYNPJ-WJOKGBTCSA-N 0 0 547.640 6.750 50 5 KKBARN Cc1ccc([C@H](CC(=O)NCc2ccccc2)c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1 ZINC000035562546 554061087 /nfs/dbraw/zinc/06/10/87/554061087.db2.gz OTGCBTHRLLFGHG-NDEPHWFRSA-N 0 0 503.602 6.745 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3nn4c(nc(-c5cccs5)cc4C(F)(F)F)c3Br)cc([N+](=O)[O-])c2)cc1 ZINC000098006809 554062462 /nfs/dbraw/zinc/06/24/62/554062462.db2.gz UBDPGYFRDWJUJW-UHFFFAOYSA-N 0 0 648.417 7.591 50 5 KKBARN COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)cc1 ZINC000035702706 554064447 /nfs/dbraw/zinc/06/44/47/554064447.db2.gz ITECGPPIHCMVJB-UHFFFAOYSA-N 0 0 528.009 5.229 50 5 KKBARN Cc1ccc(C(=O)N(CC(=O)N2c3ccccc3-n3cccc3[C@H]2c2ccc(F)cc2)C(C)C)cc1[N+](=O)[O-] ZINC000035707026 554064695 /nfs/dbraw/zinc/06/46/95/554064695.db2.gz PUIXGORGDNAEKG-GDLZYMKVSA-N 0 0 526.568 5.820 50 5 KKBARN CCCCN1C(=O)N[C@H](c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)C(C(=O)OC(C)C)=C1C ZINC000035708006 554065483 /nfs/dbraw/zinc/06/54/83/554065483.db2.gz LARGJAIAQLFBEH-HSZRJFAPSA-N 0 0 528.993 5.593 50 5 KKBARN CCCN1C(=O)N[C@H](c2ccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)C(C(=O)OCC(C)C)=C1C ZINC000035710481 554066004 /nfs/dbraw/zinc/06/60/04/554066004.db2.gz VGLVNHOISGBBHX-FICPYRFJSA-N 0 0 520.586 5.196 50 5 KKBARN CCCN1C(=O)N[C@@H](c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)C(C(=O)OCC(C)C)=C1C ZINC000035710937 554066375 /nfs/dbraw/zinc/06/63/75/554066375.db2.gz SKFJTVJRYRVVGX-QHCPKHFHSA-N 0 0 528.993 5.450 50 5 KKBARN O=C(c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1 ZINC000035727314 554068745 /nfs/dbraw/zinc/06/87/45/554068745.db2.gz PXUJHWYYTLDVLV-UHFFFAOYSA-N 0 0 500.986 6.196 50 5 KKBARN O=C(N[C@@H](Cc1ccccc1)c1ccccc1)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(Cl)cc1 ZINC000035727310 554068751 /nfs/dbraw/zinc/06/87/51/554068751.db2.gz PVIQYQQADCYRPS-MHZLTWQESA-N 0 0 522.992 6.815 50 5 KKBARN COc1ccccc1CN(CCc1c[nH]c2ccccc12)C(=O)CN(C(=O)c1cccc([N+](=O)[O-])c1)C(C)C ZINC000035761129 554070964 /nfs/dbraw/zinc/07/09/64/554070964.db2.gz NSVKEQUIXJTYSA-UHFFFAOYSA-N 0 0 528.609 5.207 50 5 KKBARN COc1ccc(CCN(CCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)C(=O)c2ccccc2Cl)cc1OC ZINC000098009784 554071057 /nfs/dbraw/zinc/07/10/57/554071057.db2.gz SVIYLGFFRRIYSC-UHFFFAOYSA-N 0 0 536.972 5.243 50 5 KKBARN O=C(c1ccccc1F)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000098009890 554072295 /nfs/dbraw/zinc/07/22/95/554072295.db2.gz XRSHQWCHVGZGIO-UHFFFAOYSA-N 0 0 535.579 5.674 50 5 KKBARN COc1ccc(CCOc2nc(-c3ccccc3F)n(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)n2)cc1 ZINC000098009931 554072616 /nfs/dbraw/zinc/07/26/16/554072616.db2.gz MEZOMPUFEXOYFX-UHFFFAOYSA-N 0 0 553.550 5.864 50 5 KKBARN COc1ccc(CCOc2nc(-c3ccccc3F)n(-c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3)n2)cc1 ZINC000098009932 554072709 /nfs/dbraw/zinc/07/27/09/554072709.db2.gz TYIUSWSUEIASPN-UHFFFAOYSA-N 0 0 553.550 5.864 50 5 KKBARN CC(C)(C)c1ccc([C@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C2CC2)cc1 ZINC000035770710 554073128 /nfs/dbraw/zinc/07/31/28/554073128.db2.gz YVSHNKAVCVQWMO-MHZLTWQESA-N 0 0 517.651 5.733 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCCc1ccccc1 ZINC000035872572 554087053 /nfs/dbraw/zinc/08/70/53/554087053.db2.gz URHHUDTZBRYZHW-NDEPHWFRSA-N 0 0 521.592 6.618 50 5 KKBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3ccccc3F)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000035887949 554089098 /nfs/dbraw/zinc/08/90/98/554089098.db2.gz SGVQZIOIXNMUHP-UHFFFAOYSA-N 0 0 511.557 5.053 50 5 KKBARN CC[C@H](C)c1nc2sc3c(c2c(N2CCN(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC2)n1)CCCCC3 ZINC000035892412 554091230 /nfs/dbraw/zinc/09/12/30/554091230.db2.gz KTHRIHUUBHPBGB-INIZCTEOSA-N 0 0 528.078 5.998 50 5 KKBARN CCc1cccc2c([C@@H](CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3cccc([N+](=O)[O-])c3)c[nH]c21 ZINC000035908185 554092658 /nfs/dbraw/zinc/09/26/58/554092658.db2.gz OFSNHYJIQLVCIH-SANMLTNESA-N 0 0 527.581 5.418 50 5 KKBARN CCc1cccc2c([C@@H](CC(=O)N3CCN(c4ccccc4OC)CC3)c3cccc([N+](=O)[O-])c3)c[nH]c21 ZINC000035908173 554092679 /nfs/dbraw/zinc/09/26/79/554092679.db2.gz QDCTUWXGQFCEJN-VWLOTQADSA-N 0 0 512.610 5.518 50 5 KKBARN COCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000098015747 554102126 /nfs/dbraw/zinc/10/21/26/554102126.db2.gz HQHRAGPDLINVPJ-UHFFFAOYSA-N 0 0 527.459 5.139 50 5 KKBARN O=C(c1csc(CN(Cc2cccc(Cl)c2)Cc2cccc(C(F)(F)F)c2)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000098019602 554113560 /nfs/dbraw/zinc/11/35/60/554113560.db2.gz BVGFEHYCJXTZCP-UHFFFAOYSA-N 0 0 630.092 6.888 50 5 KKBARN CCCCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000098019973 554115902 /nfs/dbraw/zinc/11/59/02/554115902.db2.gz YOACPQBJESHIRC-UHFFFAOYSA-N 0 0 555.631 5.789 50 5 KKBARN CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1ccc([N+](=O)[O-])cc1 ZINC000098020069 554116453 /nfs/dbraw/zinc/11/64/53/554116453.db2.gz RTSYBCJWPRUEDM-UHFFFAOYSA-N 0 0 567.517 7.257 50 5 KKBARN CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1ccc([N+](=O)[O-])cc1 ZINC000098020072 554116488 /nfs/dbraw/zinc/11/64/88/554116488.db2.gz MDOFOMDWXOIIRQ-UHFFFAOYSA-N 0 0 553.490 6.865 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)N1CCN(c2ccccc2F)CC1 ZINC000098021365 554118439 /nfs/dbraw/zinc/11/84/39/554118439.db2.gz RAIVHRBZPHEHSM-NDEPHWFRSA-N 0 0 580.635 6.747 50 5 KKBARN O=C(CCN1CCOCC1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000098023308 554120854 /nfs/dbraw/zinc/12/08/54/554120854.db2.gz VPIIBIWCWXZQGZ-HHHXNRCGSA-N 0 0 630.499 5.266 50 5 KKBARN O=C(Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000098042865 554122978 /nfs/dbraw/zinc/12/29/78/554122978.db2.gz AZLCSBAQOSYGRI-UHFFFAOYSA-N 0 0 529.474 7.873 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4oc5ccccc5c4c3)CC2)cc1NCc1ccccc1 ZINC000098043326 554126711 /nfs/dbraw/zinc/12/67/11/554126711.db2.gz LAALMABUIHLVPP-UHFFFAOYSA-N 0 0 542.617 5.617 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(Cl)cc6Cl)o5)nc34)c21 ZINC000098046151 554136137 /nfs/dbraw/zinc/13/61/37/554136137.db2.gz WROQLCRDDRFCMP-UHFFFAOYSA-N 0 0 550.349 7.360 50 5 KKBARN COc1ccc(-c2nc3c4sc5nc(C)cc(C)c5c4ncn3n2)cc1COc1ccc(Br)cc1 ZINC000098046133 554136142 /nfs/dbraw/zinc/13/61/42/554136142.db2.gz VJHUKBFKDOTQDT-UHFFFAOYSA-N 0 0 546.450 6.521 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(Cl)cc6)o5)nc34)c21 ZINC000098046140 554136150 /nfs/dbraw/zinc/13/61/50/554136150.db2.gz DINGFFBAPNOYDN-UHFFFAOYSA-N 0 0 515.904 6.707 50 5 KKBARN Cc1ccc(C(C)C)c(OCc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)c1 ZINC000098046168 554136438 /nfs/dbraw/zinc/13/64/38/554136438.db2.gz DXDGPNRZIDKFRL-UHFFFAOYSA-N 0 0 537.567 7.485 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc([N+](=O)[O-])c(C)c6)o5)nc34)c21 ZINC000098046185 554136475 /nfs/dbraw/zinc/13/64/75/554136475.db2.gz MZBODNJSHLMMPL-UHFFFAOYSA-N 0 0 540.483 6.270 50 5 KKBARN CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(C)cc3)cc21 ZINC000098048382 554161541 /nfs/dbraw/zinc/16/15/41/554161541.db2.gz SJGWNRLFKVLYMY-UHFFFAOYSA-N 0 0 522.535 5.170 50 5 KKBARN COc1cc(-c2c3c(N)c(C(=O)Nc4ccc([N+](=O)[O-])cc4Br)sc3nc3c2CCCC3)cc(Br)c1O ZINC000098048917 554162312 /nfs/dbraw/zinc/16/23/12/554162312.db2.gz QDUPYGHFHXZZEG-UHFFFAOYSA-N 0 0 648.333 6.824 50 5 KKBARN COc1ccc(/N=c2\oc3ccc4ccccc4c3cc2-c2nc(-c3ccc(Br)cc3)cs2)cc1 ZINC000098049862 554169395 /nfs/dbraw/zinc/16/93/95/554169395.db2.gz YTXLNRQSRDIKST-PNOGMODKSA-N 0 0 539.454 8.380 50 5 KKBARN COc1ccc(Br)cc1[C@H]1[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cc(Cl)ccc1C ZINC000098050103 554172020 /nfs/dbraw/zinc/17/20/20/554172020.db2.gz HFLDKPDZOWACLC-FCHUYYIVSA-N 0 0 570.783 5.080 50 5 KKBARN O=c1oc(=O)c2c1c(Cl)c1c3c(Cl)ccc4ccc(Cl)c(c43)c3c(Cl)c4c(=O)oc(=O)c4c2c13 ZINC000100003033 554177486 /nfs/dbraw/zinc/17/74/86/554177486.db2.gz CEOSGQKGZQZWBE-UHFFFAOYSA-N 0 0 530.102 6.160 50 5 KKBARN Cn1cc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000100023412 554182754 /nfs/dbraw/zinc/18/27/54/554182754.db2.gz GWFBPSICAMDYRH-AWNIVKPZSA-N 0 0 548.340 5.561 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1-c1c(Cl)cccc1Cl ZINC000100026418 554183591 /nfs/dbraw/zinc/18/35/91/554183591.db2.gz DNHKTFMEPJELPG-IZZDOVSWSA-N 0 0 564.166 6.376 50 5 KKBARN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=Cc1c2ccccc2cc2ccccc21 ZINC000100045968 554193528 /nfs/dbraw/zinc/19/35/28/554193528.db2.gz GGJWYVJQRHICKI-UHFFFAOYSA-N 0 0 534.440 7.195 50 5 KKBARN COc1ccc(OC)c(NC(=O)c2cc([N+](=O)[O-])c(Nc3ccc(/C=C/c4ccccc4)cc3)c([N+](=O)[O-])c2)c1 ZINC000100065602 554199839 /nfs/dbraw/zinc/19/98/39/554199839.db2.gz RHDZEXIJSNPJOI-CMDGGOBGSA-N 0 0 540.532 6.687 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1NCc1ccc(Cl)cc1 ZINC000100104691 554220583 /nfs/dbraw/zinc/22/05/83/554220583.db2.gz NHECZZAHZZWSHO-UHFFFAOYSA-N 0 0 565.877 5.134 50 5 KKBARN C[C@H]1C[C@H](N(C(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000100131355 554225702 /nfs/dbraw/zinc/22/57/02/554225702.db2.gz NHSJVHMTUNJUEZ-JMQGSBJISA-N 0 0 605.434 7.637 50 5 KKBARN O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000100167309 554237369 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ZINC000100189994 554244485 /nfs/dbraw/zinc/24/44/85/554244485.db2.gz MBFDJBKUEPQNHO-FUFNRSNVSA-N 0 0 587.654 5.099 50 5 KKBARN COc1ccc(OCc2ccc(/C=C3\CN(S(=O)(=O)c4ccc(C)cc4)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c43)o2)cc1 ZINC000100202958 554247248 /nfs/dbraw/zinc/24/72/48/554247248.db2.gz YIYCRRPOLBTNDI-CPNJWEJPSA-N 0 0 577.571 5.742 50 5 KKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100221447 554251786 /nfs/dbraw/zinc/25/17/86/554251786.db2.gz XOSIEZHSPZAVAY-RNICHOSVSA-N 0 0 559.057 6.506 50 5 KKBARN COc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)C1=O ZINC000100227998 554253997 /nfs/dbraw/zinc/25/39/97/554253997.db2.gz XOMNEQUAGHVMOT-NHDPSOOVSA-N 0 0 561.494 5.866 50 5 KKBARN COCc1cc(C)nc2sc(-c3conc3-c3ccc(OC)cc3)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c21 ZINC000100240676 554260223 /nfs/dbraw/zinc/26/02/23/554260223.db2.gz DEMUQJNZVJIQTR-UHFFFAOYSA-N 0 0 530.562 6.242 50 5 KKBARN Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)c2)CC1 ZINC000100257321 554264699 /nfs/dbraw/zinc/26/46/99/554264699.db2.gz HKNGFCDSSXGQNA-UHFFFAOYSA-N 0 0 598.582 5.119 50 5 KKBARN O=C1S/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000100260294 554265316 /nfs/dbraw/zinc/26/53/16/554265316.db2.gz USWBZOVRYAFRHL-UUYOSTAYSA-N 0 0 543.370 6.312 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100323459 554307215 /nfs/dbraw/zinc/30/72/15/554307215.db2.gz COIIQAYYQVRULX-WMXVPYMRSA-N 0 0 538.714 5.264 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000049762506 554325156 /nfs/dbraw/zinc/32/51/56/554325156.db2.gz DEXURNNEZQWOMA-JLKMOJGBSA-N 0 0 564.663 5.122 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000049762504 554325240 /nfs/dbraw/zinc/32/52/40/554325240.db2.gz DEXURNNEZQWOMA-UNDLXJOSSA-N 0 0 564.663 5.122 50 5 KKBARN Cc1ccc(CNC(=O)CCCCCn2c(=O)c3sccc3nc2SCc2cccc([N+](=O)[O-])c2)cc1 ZINC000049766296 554325431 /nfs/dbraw/zinc/32/54/31/554325431.db2.gz UOEQGFKANLZHBW-UHFFFAOYSA-N 0 0 536.679 5.844 50 5 KKBARN COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000100343507 554329319 /nfs/dbraw/zinc/32/93/19/554329319.db2.gz AHIPVLIUTAEZGU-KEBDBYFISA-N 0 0 532.361 6.334 50 5 KKBARN O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1 ZINC000100350615 554330914 /nfs/dbraw/zinc/33/09/14/554330914.db2.gz MNWIGJSWDLKXAY-UHFFFAOYSA-N 0 0 582.459 5.737 50 5 KKBARN COc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000053319432 554337821 /nfs/dbraw/zinc/33/78/21/554337821.db2.gz AHHQFPRHVQDPTB-MUUNZHRXSA-N 0 0 556.586 6.288 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000100360138 554342233 /nfs/dbraw/zinc/34/22/33/554342233.db2.gz BBPAZCGBXZOVTN-SSDVNMTOSA-N 0 0 575.477 6.559 50 5 KKBARN O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1 ZINC000100374692 554358824 /nfs/dbraw/zinc/35/88/24/554358824.db2.gz QEJGULGJUOCLKF-UXBLZVDNSA-N 0 0 537.447 5.826 50 5 KKBARN Cc1ccc2nc(-c3ccc(N4C(=O)[C@@H]5CC=CC[C@@H]5C4=O)cc3)cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c2c1 ZINC000100395962 554369360 /nfs/dbraw/zinc/36/93/60/554369360.db2.gz PACCGPUMUMRRQJ-PLQXJYEYSA-N 0 0 575.577 5.614 50 5 KKBARN Cc1ccc2nc(-c3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3)cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000100396182 554369930 /nfs/dbraw/zinc/36/99/30/554369930.db2.gz MBYORINFZCMYBY-JWQCQUIFSA-N 0 0 577.593 5.838 50 5 KKBARN Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1 ZINC000100425759 554386994 /nfs/dbraw/zinc/38/69/94/554386994.db2.gz NSCOPASYOISSAC-UHFFFAOYSA-N 0 0 629.767 11.120 50 5 KKBARN c1cc2nc1c1ccc([nH]1)c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1ccc([nH]1)c2-c1ccccc1 ZINC000100426525 554388363 /nfs/dbraw/zinc/38/83/63/554388363.db2.gz YRMXQUKCHIBQEM-UHFFFAOYSA-N 0 0 526.643 9.804 50 5 KKBARN COc1ccc([C@@H]2[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1Br ZINC000059515032 554402040 /nfs/dbraw/zinc/40/20/40/554402040.db2.gz PEPWIGNJMMPUFF-FGZHOGPDSA-N 0 0 570.783 5.080 50 5 KKBARN Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(NC(=O)c2ccccc2Br)cc1 ZINC000059608002 554410511 /nfs/dbraw/zinc/41/05/11/554410511.db2.gz IEEWLSKRQUTVNQ-UHFFFAOYSA-N 0 0 567.425 5.136 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccccn2)n1-c1ccc(Cl)cc1[N+](=O)[O-] ZINC000059608163 554410746 /nfs/dbraw/zinc/41/07/46/554410746.db2.gz FSAPJJAVZBXWMP-RMKNXTFCSA-N 0 0 530.709 5.117 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000100533752 554411410 /nfs/dbraw/zinc/41/14/10/554411410.db2.gz LYCCOGMSIYGCNJ-MFUBYVTQSA-N 0 0 584.437 5.273 50 5 KKBARN COc1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000059646476 554417405 /nfs/dbraw/zinc/41/74/05/554417405.db2.gz LZMIXBOKIPKFCH-UHFFFAOYSA-N 0 0 547.589 5.538 50 5 KKBARN O=C(Nc1cc(Cl)ccc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000100563272 554418956 /nfs/dbraw/zinc/41/89/56/554418956.db2.gz OWEPMZZPHGISNB-JAIQZWGSSA-N 0 0 535.181 6.074 50 5 KKBARN O=C(Nc1ccccc1Br)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000100563273 554418969 /nfs/dbraw/zinc/41/89/69/554418969.db2.gz NPWTUOIXDJWXPJ-MOSHPQCFSA-N 0 0 545.187 5.529 50 5 KKBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(Cl)c1 ZINC000100566420 554419734 /nfs/dbraw/zinc/41/97/34/554419734.db2.gz QZGOLSVENRZJGM-KEBDBYFISA-N 0 0 531.308 5.228 50 5 KKBARN COc1ccc(Br)c(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000100566462 554419995 /nfs/dbraw/zinc/41/99/95/554419995.db2.gz TZQKUWXPAGDSAE-KEBDBYFISA-N 0 0 575.759 5.337 50 5 KKBARN O=C(Nc1ccccc1Br)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br ZINC000100566468 554420070 /nfs/dbraw/zinc/42/00/70/554420070.db2.gz HJQYWWUALHWVBT-DEDYPNTBSA-N 0 0 545.187 5.529 50 5 KKBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100567456 554420353 /nfs/dbraw/zinc/42/03/53/554420353.db2.gz JYEQLWVNBOYQKQ-GRSHGNNSSA-N 0 0 531.308 5.228 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(C)cc2Br)cc1Br ZINC000100569566 554421261 /nfs/dbraw/zinc/42/12/61/554421261.db2.gz BAGWKOYKYSTYAH-MTJSOVHGSA-N 0 0 589.240 5.846 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] ZINC000100569748 554421340 /nfs/dbraw/zinc/42/13/40/554421340.db2.gz DFEKLXCXSFNRKO-GRSHGNNSSA-N 0 0 531.308 5.228 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccccc1 ZINC000100649080 554436911 /nfs/dbraw/zinc/43/69/11/554436911.db2.gz AJHYNYZFVDQWFL-GBIJUZDQSA-N 0 0 612.063 5.757 50 5 KKBARN CCCCc1ccc(-c2nc3ccccc3c(Nc3cc(Oc4ccc(OCC)cc4)cc([N+](=O)[O-])c3)n2)cc1 ZINC000100651868 554437316 /nfs/dbraw/zinc/43/73/16/554437316.db2.gz NZEJTSIAQRYLQB-UHFFFAOYSA-N 0 0 534.616 8.482 50 5 KKBARN COc1ccc([C@@H]2CC(c3ccc4c(=O)n5c6ccccc6nc5c5cccc3c54)=NN2c2ccc3ccccc3c2)cc1 ZINC000100654395 554437386 /nfs/dbraw/zinc/43/73/86/554437386.db2.gz NRJWLWMYNPVLGP-DHUJRADRSA-N 0 0 570.652 8.109 50 5 KKBARN COc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3)C[C@@H]2C)cc1 ZINC000100693818 554450517 /nfs/dbraw/zinc/45/05/17/554450517.db2.gz UKNXJQNIZVYFFY-AYSGYYFFSA-N 0 0 547.611 6.830 50 5 KKBARN COc1ccc(C2=NN(c3nc4ccc(Br)cc4c(-c4ccccc4)n3)[C@H](c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000100813440 554475465 /nfs/dbraw/zinc/47/54/65/554475465.db2.gz RCVAQTQIYZEEEK-NDEPHWFRSA-N 0 0 580.442 7.332 50 5 KKBARN Cc1ccc(NC(=O)c2ccccc2NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c(C(=O)c2ccccc2)c1 ZINC000100815869 554476478 /nfs/dbraw/zinc/47/64/78/554476478.db2.gz LRMCUIZOAANFPL-UHFFFAOYSA-N 0 0 535.581 6.854 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1C1CCCCC1)CCC2 ZINC000100817248 554477447 /nfs/dbraw/zinc/47/74/47/554477447.db2.gz NYZVCWNOMZJRSE-UHFFFAOYSA-N 0 0 626.761 5.388 50 5 KKBARN CCCCn1c(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)nnc1S[C@@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 ZINC000100817329 554477723 /nfs/dbraw/zinc/47/77/23/554477723.db2.gz HRUUSVZNGCUXLB-SFHVURJKSA-N 0 0 628.777 5.461 50 5 KKBARN C[C@@H]1CC2=C(N=C3SC=C(c4cccc([N+](=O)[O-])c4)N3[C@@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1 ZINC000100817575 554478083 /nfs/dbraw/zinc/47/80/83/554478083.db2.gz GWLCTGUEUKEYNQ-HHKZHTPISA-N 0 0 527.596 8.099 50 5 KKBARN O=C(C1=C2C(O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000100845027 554490914 /nfs/dbraw/zinc/49/09/14/554490914.db2.gz PQCZGDMCCXFVTA-KEZOAJOQSA-N 0 0 534.355 5.300 50 5 KKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc21 ZINC000100869568 554497430 /nfs/dbraw/zinc/49/74/30/554497430.db2.gz MPLVOYXIHADPMA-UHFFFAOYSA-N 0 0 537.506 5.104 50 5 KKBARN c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccccc5)c5ccc2c3c54)cc1 ZINC000060096960 554502176 /nfs/dbraw/zinc/50/21/76/554502176.db2.gz SIJHJHYRYHIWFW-UHFFFAOYSA-N 0 0 506.648 11.252 50 5 KKBARN O=C(c1ccco1)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000100883862 554508117 /nfs/dbraw/zinc/50/81/17/554508117.db2.gz WCAMSUCLLGQXNT-KUYWTNKVSA-N 0 0 531.524 5.044 50 5 KKBARN COc1cc([C@@H]2OC(c3cccc(Cl)c3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000064819744 554517608 /nfs/dbraw/zinc/51/76/08/554517608.db2.gz NERZITZVQMTXDN-QHCPKHFHSA-N 0 0 512.862 5.196 50 5 KKBARN COc1cc([C@H]2OC(c3ccc(Cl)cc3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000064819743 554517738 /nfs/dbraw/zinc/51/77/38/554517738.db2.gz PUCYBANFPCJGKV-HSZRJFAPSA-N 0 0 512.862 5.196 50 5 KKBARN Cc1ccc2oc3cc(NCCN4CCN(c5ccccc5)CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000100922585 554522328 /nfs/dbraw/zinc/52/23/28/554522328.db2.gz BEWYKKCSLRSZPC-UHFFFAOYSA-N 0 0 530.628 5.483 50 5 KKBARN Cc1ccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c([N+](=O)[O-])c1 ZINC000100947415 554535756 /nfs/dbraw/zinc/53/57/56/554535756.db2.gz VTKILNNXQMIYPK-SSEXGKCCSA-N 0 0 561.598 5.426 50 5 KKBARN COc1ccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c([N+](=O)[O-])c1 ZINC000100947598 554535983 /nfs/dbraw/zinc/53/59/83/554535983.db2.gz XSOHQUOXCXSZLF-SSEXGKCCSA-N 0 0 577.597 5.127 50 5 KKBARN O=[N+]([O-])c1cccc(-c2ccc(C(c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)o2)c1 ZINC000068568879 554539503 /nfs/dbraw/zinc/53/95/03/554539503.db2.gz ZKAXYUJLJUEGCH-UHFFFAOYSA-N 0 0 577.505 8.371 50 5 KKBARN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NC(=O)c4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000101002503 554553102 /nfs/dbraw/zinc/55/31/02/554553102.db2.gz GAMHRDIDRRSYDO-JOCHJYFZSA-N 0 0 502.918 5.157 50 5 KKBARN Cc1ccc2[nH]c3c(cc(NCCN4CCN(Cc5ccccc5)CC4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000101009336 554557165 /nfs/dbraw/zinc/55/71/65/554557165.db2.gz OWJQPPZUWSUIOB-UHFFFAOYSA-N 0 0 544.655 5.479 50 5 KKBARN O=c1c2ccc3c4ccc5c(=O)c6cc(Cl)ccc6c6cc(Cl)c(c7ccc(c8ccc(Cl)cc18)c2c37)c4c56 ZINC000101015222 554559716 /nfs/dbraw/zinc/55/97/16/554559716.db2.gz OKTLRXLOOWKBMK-UHFFFAOYSA-N 0 0 559.835 9.906 50 5 KKBARN O=[N+]([O-])c1c(-c2ccccc2)cc([C@H](c2ccccc2)C2C=C(c3ccccc3)OC(c3ccccc3)=C2)cc1-c1ccccc1 ZINC000101021801 554561565 /nfs/dbraw/zinc/56/15/65/554561565.db2.gz SBABIRCNIIUDEL-RWYGWLOXSA-N 0 0 597.714 10.789 50 5 KKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Br)cc1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000101065933 554573089 /nfs/dbraw/zinc/57/30/89/554573089.db2.gz VBHQXDCUONYMSJ-SANMLTNESA-N 0 0 546.421 7.464 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](OC(=O)c1ccc(Br)o1)c1ccccc1 ZINC000101088473 554581138 /nfs/dbraw/zinc/58/11/38/554581138.db2.gz DFEDSMMRBWAIEY-QGZVFWFLSA-N 0 0 524.121 5.250 50 5 KKBARN Cc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3o2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000101157702 554659105 /nfs/dbraw/zinc/65/91/05/554659105.db2.gz DUGVODHFSDFEAR-UHFFFAOYSA-N 0 0 537.488 6.124 50 5 KKBARN CCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000101177183 554665015 /nfs/dbraw/zinc/66/50/15/554665015.db2.gz MCFLHMNDQOLWAC-KEIPNQJHSA-N 0 0 566.458 5.015 50 5 KKBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N/C(=O)c1ccc(C(F)(F)F)cc1 ZINC000101177275 554665279 /nfs/dbraw/zinc/66/52/79/554665279.db2.gz ZPPFAQADCPSIJT-IWBSIUBASA-N 0 0 538.526 5.091 50 5 KKBARN O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(-c1ccccc1)c2=O ZINC000101179564 554666013 /nfs/dbraw/zinc/66/60/13/554666013.db2.gz QYRVJUOLUJHGBG-UHFFFAOYSA-N 0 0 557.031 6.170 50 5 KKBARN O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(CCc1ccccc1)c2=O ZINC000101179769 554666207 /nfs/dbraw/zinc/66/62/07/554666207.db2.gz NWGLWQIEAHFKCW-UHFFFAOYSA-N 0 0 585.085 6.423 50 5 KKBARN CN(Cc1ccccc1)C(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(CCc1ccccc1)c2=O ZINC000101179746 554666240 /nfs/dbraw/zinc/66/62/40/554666240.db2.gz KFHPDZCEYOSMSW-UHFFFAOYSA-N 0 0 564.667 6.112 50 5 KKBARN Cc1cc(C)cc(NC(=O)c2ccc3c(c2)nc(SCc2cccc([N+](=O)[O-])c2)n(C2CCCCC2)c3=O)c1 ZINC000101179901 554666428 /nfs/dbraw/zinc/66/64/28/554666428.db2.gz YDAIZTVYAOCVHL-UHFFFAOYSA-N 0 0 542.661 6.971 50 5 KKBARN O=C(NCCC1=CCCCC1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(C1CCCCC1)c2=O ZINC000101179894 554666439 /nfs/dbraw/zinc/66/64/39/554666439.db2.gz HXGIREPQZZSPRR-UHFFFAOYSA-N 0 0 546.693 6.723 50 5 KKBARN O=[N+]([O-])c1cccc2c1cccc2N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccccc1 ZINC000101192433 554670817 /nfs/dbraw/zinc/67/08/17/554670817.db2.gz KDMVACOEYJCAFK-QFIPXVFZSA-N 0 0 551.624 6.112 50 5 KKBARN Cc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4cccc(Cl)c4)nn3[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000101286965 554706159 /nfs/dbraw/zinc/70/61/59/554706159.db2.gz BBYLWWIFGGUWTO-VWLOTQADSA-N 0 0 561.067 6.676 50 5 KKBARN CC[C@H](Sc1nc2cc(OC)c(OC)cc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21)C(=O)Nc1cccc(C)c1 ZINC000101307945 554715567 /nfs/dbraw/zinc/71/55/67/554715567.db2.gz DPXVDFYCXKETAX-DEOSSOPVSA-N 0 0 558.620 5.688 50 5 KKBARN COc1ccc(C(=O)Nc2sc(-c3cc4c(nc5ccccn5c4=O)n(Cc4ccco4)c3=N)nc2-c2ccc(C)cc2)cc1 ZINC000101344468 554736870 /nfs/dbraw/zinc/73/68/70/554736870.db2.gz KYGNAWANVRAMNH-UHFFFAOYSA-N 0 0 614.687 6.130 50 5 KKBARN Cc1ccc(CSc2nnc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000101349386 554737814 /nfs/dbraw/zinc/73/78/14/554737814.db2.gz CAQXGYYPPQNJMD-QHCPKHFHSA-N 0 0 556.625 6.212 50 5 KKBARN NC(=O)c1ccc(-c2nnc(Nc3ccc4c(c3)nc3c5ccccc5c(-c5ccc(Cl)cc5)nn43)c3ccccc32)cc1 ZINC000101419289 554766708 /nfs/dbraw/zinc/76/67/08/554766708.db2.gz JZMRQJVFBWMELC-UHFFFAOYSA-N 0 0 592.062 7.809 50 5 KKBARN Cc1ccc(C)c(CN2c3cc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)ccc3[S@](=O)c3ccccc3C2=O)c1 ZINC000101454862 554776713 /nfs/dbraw/zinc/77/67/13/554776713.db2.gz YXIRAYBMHAGQPN-QLKFWGTOSA-N 0 0 594.693 5.501 50 5 KKBARN CC(C)Cc1nc2onc(-c3cccc(C(F)(F)F)c3)c2c(N2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000101509154 554791684 /nfs/dbraw/zinc/79/16/84/554791684.db2.gz LHQFJPJTWDGUKI-UHFFFAOYSA-N 0 0 568.556 5.763 50 5 KKBARN CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN32)cc1 ZINC000101589838 554801984 /nfs/dbraw/zinc/80/19/84/554801984.db2.gz XIRUWOOZGAGXCD-SOOJPDKZSA-N 0 0 599.599 5.502 50 5 KKBARN Cc1ccc(NC(=O)Cn2cc(/C=C3\SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)c3ccccc32)cc1 ZINC000101631671 554811729 /nfs/dbraw/zinc/81/17/29/554811729.db2.gz ZATMDQYTMUBAKK-QFEZKATASA-N 0 0 526.574 5.733 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(Br)cc1OCc1ccccc1F ZINC000101635707 554812910 /nfs/dbraw/zinc/81/29/10/554812910.db2.gz SLNVEJUTKCLXDX-KSEXSDGBSA-N 0 0 573.396 6.321 50 5 KKBARN O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CC1)N1c2ccccc2-n2cccc2[C@@H]1c1cccc(Cl)c1 ZINC000101658349 554820278 /nfs/dbraw/zinc/82/02/78/554820278.db2.gz FEKOWUZPMUOZAG-NDEPHWFRSA-N 0 0 526.980 5.780 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000101672330 554825867 /nfs/dbraw/zinc/82/58/67/554825867.db2.gz WJQJFOJOQAGKLP-UUQNIDNHSA-N 0 0 610.453 6.758 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000101672806 554826330 /nfs/dbraw/zinc/82/63/30/554826330.db2.gz GKACDUHCMJDVPI-WFPUBZAHSA-N 0 0 571.589 5.460 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN21 ZINC000101674127 554827623 /nfs/dbraw/zinc/82/76/23/554827623.db2.gz QZCMMIUCUBLAPD-TVNXZVQQSA-N 0 0 576.008 6.230 50 5 KKBARN Cc1cccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3cccc(C)c3)c3ccccc32)c1 ZINC000101710643 554831685 /nfs/dbraw/zinc/83/16/85/554831685.db2.gz LMTXHBDTVAIIQY-UHFFFAOYSA-N 0 0 540.710 11.549 50 5 KKBARN CC(C)(C)CC(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000101729210 554833248 /nfs/dbraw/zinc/83/32/48/554833248.db2.gz KWJMEJQKJAGIID-UHFFFAOYSA-N 0 0 579.623 6.676 50 5 KKBARN CCc1cccc(CC)c1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101775758 554837877 /nfs/dbraw/zinc/83/78/77/554837877.db2.gz GPOYZHQMDUDALG-UHFFFAOYSA-N 0 0 532.018 5.216 50 5 KKBARN COc1cccc(C2=NN(c3nc4ccccc4c(-c4ccc(Cl)cc4)n3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000101894497 554846730 /nfs/dbraw/zinc/84/67/30/554846730.db2.gz KRIDZPXJSXQAJT-MUUNZHRXSA-N 0 0 535.991 7.223 50 5 KKBARN Cc1c(C(=O)Nc2ccc(F)cc2)nn(-c2cc(C)ccc2C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000101917717 554850913 /nfs/dbraw/zinc/85/09/13/554850913.db2.gz ZGVFAMYWNQJVAS-UHFFFAOYSA-N 0 0 581.626 5.576 50 5 KKBARN CC(C)c1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000101970950 554858346 /nfs/dbraw/zinc/85/83/46/554858346.db2.gz CBYZJBRMJIUGFP-LFYBBSHMSA-N 0 0 571.802 6.846 50 5 KKBARN CC(C)[C@@H]1Cc2c(sc3c2c2nnc(SCC(=O)c4ccccc4)n2c2nnc(SCC(=O)c4ccccc4)n23)CO1 ZINC000101995211 554864893 /nfs/dbraw/zinc/86/48/93/554864893.db2.gz ZEUAIKHXLCRAIF-QHCPKHFHSA-N 0 0 614.778 6.034 50 5 KKBARN O=c1oc2ccccc2c(SCCN(c2ccccc2)c2c3ccccc3oc(=O)c2[N+](=O)[O-])c1[N+](=O)[O-] ZINC000102043407 554870059 /nfs/dbraw/zinc/87/00/59/554870059.db2.gz SIUASXHZOQGLNQ-UHFFFAOYSA-N 0 0 531.502 5.646 50 5 KKBARN Cc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(C[C@H]3CCCO3)C(=O)c3ccc([N+](=O)[O-])cc3Cl)c(=O)c2c1 ZINC000102067111 554873453 /nfs/dbraw/zinc/87/34/53/554873453.db2.gz KZSFOWKOFGPYRR-RUZDIDTESA-N 0 0 604.059 5.513 50 5 KKBARN CC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1Cl)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000102097373 554879683 /nfs/dbraw/zinc/87/96/83/554879683.db2.gz CVRLVIHSOUZYIN-VWLOTQADSA-N 0 0 546.476 6.236 50 5 KKBARN Cc1cccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccc(C)cc2C)[C@@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000102120531 554883540 /nfs/dbraw/zinc/88/35/40/554883540.db2.gz COGNTJGRJHIQQT-MHZLTWQESA-N 0 0 536.592 5.896 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cnn(-c2ccc(C)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000102131589 554885542 /nfs/dbraw/zinc/88/55/42/554885542.db2.gz CDBYSYPECASUKC-UHFFFAOYSA-N 0 0 535.601 5.464 50 5 KKBARN COc1ccc(-n2ncc(C(=O)Nc3cc([N+](=O)[O-])ccc3F)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000102132181 554886160 /nfs/dbraw/zinc/88/61/60/554886160.db2.gz CZDRXULOQZWXTL-UHFFFAOYSA-N 0 0 539.564 5.295 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cnn(-c2cccc(F)c2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000102132687 554886845 /nfs/dbraw/zinc/88/68/45/554886845.db2.gz UUZFNCHEFAIRNW-UHFFFAOYSA-N 0 0 539.564 5.295 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cnn(-c2ccc(F)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000102132809 554886848 /nfs/dbraw/zinc/88/68/48/554886848.db2.gz LFKOUBAVOYNOGK-UHFFFAOYSA-N 0 0 539.564 5.295 50 5 KKBARN CC(C)COc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000102178337 554893372 /nfs/dbraw/zinc/89/33/72/554893372.db2.gz UEKFEIHDVFQGGT-UHFFFAOYSA-N 0 0 526.380 6.436 50 5 KKBARN CC(C)COc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000102178530 554893393 /nfs/dbraw/zinc/89/33/93/554893393.db2.gz SVWWCAOTGABZEC-UHFFFAOYSA-N 0 0 525.487 6.148 50 5 KKBARN COc1cc([C@H]2OC(c3cccc(Br)c3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000102182047 554893522 /nfs/dbraw/zinc/89/35/22/554893522.db2.gz RJCACKXHTQNEOX-HSZRJFAPSA-N 0 0 557.313 5.306 50 5 KKBARN CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191057 554894085 /nfs/dbraw/zinc/89/40/85/554894085.db2.gz WKIVEZKDGCBOBQ-JVNOLKNPSA-N 0 0 597.671 6.649 50 5 KKBARN CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000102265584 554905341 /nfs/dbraw/zinc/90/53/41/554905341.db2.gz WEDBMWREAVPBBC-UHFFFAOYSA-N 0 0 566.580 6.219 50 5 KKBARN CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN32)cc1 ZINC000102370359 554916232 /nfs/dbraw/zinc/91/62/32/554916232.db2.gz NNMUSNAJXQOONC-XWSGIVAFSA-N 0 0 599.643 6.364 50 5 KKBARN C[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000102411899 554923558 /nfs/dbraw/zinc/92/35/58/554923558.db2.gz OQJGHNUSNZDRRC-HNNXBMFYSA-N 0 0 525.512 6.252 50 5 KKBARN CCOc1ccccc1N=C1Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000102456815 554934554 /nfs/dbraw/zinc/93/45/54/554934554.db2.gz ADSRPRKRIVMJMY-SSEXGKCCSA-N 0 0 569.625 7.283 50 5 KKBARN CCOc1ccc(C[C@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1OCC ZINC000102462620 554935233 /nfs/dbraw/zinc/93/52/33/554935233.db2.gz JLVSUSJIVUCXBT-LJAQVGFWSA-N 0 0 633.742 6.009 50 5 KKBARN CCOc1ccc(C[C@@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1OCC ZINC000102462615 554935268 /nfs/dbraw/zinc/93/52/68/554935268.db2.gz JLVSUSJIVUCXBT-GDLZYMKVSA-N 0 0 633.742 6.009 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1-c1ccc([N+](=O)[O-])cc1Cl ZINC000102473995 554936817 /nfs/dbraw/zinc/93/68/17/554936817.db2.gz JTVLHXXPMMCDHH-RUDMXATFSA-N 0 0 574.718 5.631 50 5 KKBARN O=C1Nc2ccccc2/C1=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc(Cl)cc1[N+](=O)[O-] ZINC000102552588 554962822 /nfs/dbraw/zinc/96/28/22/554962822.db2.gz ZKFDPOXQXLLKNI-PTNGSMBKSA-N 0 0 570.730 5.045 50 5 KKBARN Cc1ccc(-n2c(=O)c3cc(I)ccc3nc2/C=C/c2ccccc2[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000102553559 554963161 /nfs/dbraw/zinc/96/31/61/554963161.db2.gz LJETURVVTDWRIJ-YRNVUSSQSA-N 0 0 554.300 5.286 50 5 KKBARN CCCCN(CCCC)C(=O)CSc1nnc2c3sc4nc(N5CCOCC5)c5c(c4c3ncn12)CC(C)(C)OC5 ZINC000102572140 554971068 /nfs/dbraw/zinc/97/10/68/554971068.db2.gz ZONYKZBLBQYVLP-UHFFFAOYSA-N 0 0 597.811 5.096 50 5 KKBARN COc1cccc([N+](=O)[O-])c1NC(=S)N[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl ZINC000102579525 554972031 /nfs/dbraw/zinc/97/20/31/554972031.db2.gz XAOYSWABDKBLSS-JOCHJYFZSA-N 0 0 567.882 5.534 50 5 KKBARN O=[N+]([O-])c1ccccc1SN[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl ZINC000102580384 554972176 /nfs/dbraw/zinc/97/21/76/554972176.db2.gz RVKMCRWPHAQOEH-CYBMUJFWSA-N 0 0 530.684 5.637 50 5 KKBARN O=C(Nc1c(-c2ccccc2)nc2sc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cn21)c1ccc(Cl)cc1 ZINC000102619435 554986113 /nfs/dbraw/zinc/98/61/13/554986113.db2.gz AGLXPZUCWUACJH-UHFFFAOYSA-N 0 0 538.994 5.710 50 5 KKBARN CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@]2(S1)c1ccccc1C(c1ccc(CC)cc1)=NN2c1ccccc1 ZINC000102659652 554999759 /nfs/dbraw/zinc/99/97/59/554999759.db2.gz VDDPEXCTDWMXRW-YTTGMZPUSA-N 0 0 577.666 6.670 50 5 KKBARN CCN(CC)C(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(-c1cc(OC)cc(OC)c1)c2=O ZINC000102680762 555005285 /nfs/dbraw/zinc/00/52/85/555005285.db2.gz KLTHNZSYHRGZNM-UHFFFAOYSA-N 0 0 548.621 5.085 50 5 KKBARN COc1cc(OC)cc(-n2c(=O)c3ccc(C(=O)NC4CCCC4)cc3nc2SCc2ccc([N+](=O)[O-])cc2)c1 ZINC000102681793 555005983 /nfs/dbraw/zinc/00/59/83/555005983.db2.gz OEOPWXSNDHREDV-UHFFFAOYSA-N 0 0 560.632 5.276 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102748482 555042586 /nfs/dbraw/zinc/04/25/86/555042586.db2.gz VFDJNELIPCLBFQ-ISJGIBHGSA-N 0 0 550.354 6.213 50 5 KKBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccc([N+](=O)[O-])cc4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000102754532 555046340 /nfs/dbraw/zinc/04/63/40/555046340.db2.gz WHORAWYKUZATPJ-JCYYIGJDSA-N 0 0 549.539 5.174 50 5 KKBARN O=C(c1ccc(Br)cc1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102783724 555066915 /nfs/dbraw/zinc/06/69/15/555066915.db2.gz UPXAIBKCVDMGMP-FUCCLGBASA-N 0 0 561.392 6.702 50 5 KKBARN CCCOc1cc2nc3c4cc(Br)cc(Br)c4n(Cc4ccccc4)c3nc2cc1OCCC ZINC000102795500 555071441 /nfs/dbraw/zinc/07/14/41/555071441.db2.gz JUNUMPXRYBDZQC-UHFFFAOYSA-N 0 0 583.324 7.889 50 5 KKBARN O=C(c1ccc(Cl)cc1)[C@@H]1C(=O)N(c2ccc(Oc3ccccc3)cc2)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102803259 555072837 /nfs/dbraw/zinc/07/28/37/555072837.db2.gz IYIOOKBSDDQFMP-FTJBHMTQSA-N 0 0 541.947 6.337 50 5 KKBARN CC[C@@H](C)N(CC(=O)N(Cc1sccc1C)Cc1ccc(F)cc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000102849483 555084653 /nfs/dbraw/zinc/08/46/53/555084653.db2.gz OLTMOJVVOMOGFV-GOSISDBHSA-N 0 0 532.037 6.227 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H](C(=O)c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000102887211 555118584 /nfs/dbraw/zinc/11/85/84/555118584.db2.gz PQIBSHXKQSCGPU-UUQNIDNHSA-N 0 0 559.553 5.590 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(S1)SC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccccc12 ZINC000102890952 555126542 /nfs/dbraw/zinc/12/65/42/555126542.db2.gz JBFMTCIQWXOVAM-LJAQVGFWSA-N 0 0 592.529 8.207 50 5 KKBARN COC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1 ZINC000102894321 555132290 /nfs/dbraw/zinc/13/22/90/555132290.db2.gz BFNXQDCQLOZASF-RUZDIDTESA-N 0 0 564.421 5.532 50 5 KKBARN O=C(c1cc(-c2ccccc2)nc2ccccc21)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102928449 555153696 /nfs/dbraw/zinc/15/36/96/555153696.db2.gz FIDAJOKZORRRTG-QYVIOZNPSA-N 0 0 609.642 8.155 50 5 KKBARN O=C(COc1ccccc1F)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102928509 555154041 /nfs/dbraw/zinc/15/40/41/555154041.db2.gz CUGWAOBSKLDCJW-DWPLISESSA-N 0 0 530.512 5.844 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](c3ccc(Cl)cc3)[C@H]2C1 ZINC000102928536 555154196 /nfs/dbraw/zinc/15/41/96/555154196.db2.gz NBKGSHHTNLCTFW-KVMBAODRSA-N 0 0 565.413 7.493 50 5 KKBARN COc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)c2ccc(N4CCCC4)c([N+](=O)[O-])c2)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000102928573 555154223 /nfs/dbraw/zinc/15/42/23/555154223.db2.gz JFFXOTLGVJYQIL-UOUQPCIPSA-N 0 0 626.710 6.666 50 5 KKBARN O=C(c1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 ZINC000102928663 555154423 /nfs/dbraw/zinc/15/44/23/555154423.db2.gz PSKLIOBANDLWFU-CHRJARBBSA-N 0 0 579.660 5.899 50 5 KKBARN Cc1ccc([P@](=Nc2ccc([N+](=O)[O-])cc2Br)(Oc2cccc3cccnc32)C(C)(C)C)o1 ZINC000102936861 555164621 /nfs/dbraw/zinc/16/46/21/555164621.db2.gz HEXCOTKSAITLHE-XIFFEERXSA-N 0 0 528.343 7.758 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@@](=Nc1cccc([N+](=O)[O-])c1)(N1CCOCC1)N(C1CC1)C(c1ccccc1F)=N2 ZINC000102940554 555169400 /nfs/dbraw/zinc/16/94/00/555169400.db2.gz OLGNZADTWOLGSO-HUESYALOSA-N 0 0 585.580 6.105 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@](=Nc1cccc([N+](=O)[O-])c1)(N1CCOCC1)N(C1CC1)C(c1ccccc1F)=N2 ZINC000102940552 555169502 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CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(CC)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000102974103 555183789 /nfs/dbraw/zinc/18/37/89/555183789.db2.gz PWBCNOWNLUBNBZ-JBRSBNLGSA-N 0 0 582.407 5.075 50 5 KKBARN CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(Cl)cc1Cl ZINC000102974506 555184027 /nfs/dbraw/zinc/18/40/27/555184027.db2.gz PYEPPQLVXDODKE-UHFFFAOYSA-N 0 0 528.801 6.023 50 5 KKBARN Cc1ccc(NC(=O)[C@H](OC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000102975319 555185050 /nfs/dbraw/zinc/18/50/50/555185050.db2.gz VJUGMKUFZCKJGZ-AREMUKBSSA-N 0 0 563.563 5.380 50 5 KKBARN Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)nnc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000102984732 555190531 /nfs/dbraw/zinc/19/05/31/555190531.db2.gz XNHGWTWYXMDDNW-UHFFFAOYSA-N 0 0 536.057 6.833 50 5 KKBARN O=c1oc2cc(Oc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[N+](=O)[O-])ccc2c2c1CCC2 ZINC000103006555 555204066 /nfs/dbraw/zinc/20/40/66/555204066.db2.gz VIXKORBFGIWOOG-UHFFFAOYSA-N 0 0 546.479 5.802 50 5 KKBARN Cc1nn(-c2ccc(C)cc2)c2nc(-c3ccccc3)cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c12 ZINC000103022061 555213349 /nfs/dbraw/zinc/21/33/49/555213349.db2.gz MUVAJPXPXAOVNZ-UHFFFAOYSA-N 0 0 532.604 5.575 50 5 KKBARN COc1ccc(OC)c([C@@H]2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C2CC2)c1 ZINC000103023993 555214343 /nfs/dbraw/zinc/21/43/43/555214343.db2.gz LYAJFZSMFPRWLR-WJOKGBTCSA-N 0 0 566.614 5.452 50 5 KKBARN Cc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(Cc3ccccc3)CC2)c(C)n1CCc1ccccc1 ZINC000103060277 555241377 /nfs/dbraw/zinc/24/13/77/555241377.db2.gz BMHMNLGKWYIZOX-UHFFFAOYSA-N 0 0 579.697 6.755 50 5 KKBARN CCCCCc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccc(F)cc3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000103061312 555242683 /nfs/dbraw/zinc/24/26/83/555242683.db2.gz SFCQOHWMHKLRSR-YTTGMZPUSA-N 0 0 623.754 8.053 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000103065730 555246103 /nfs/dbraw/zinc/24/61/03/555246103.db2.gz ZEOHJVRGZYKPMB-UHFFFAOYSA-N 0 0 579.632 6.072 50 5 KKBARN COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103066115 555246657 /nfs/dbraw/zinc/24/66/57/555246657.db2.gz GPBQIUSKPZHXQV-UHFFFAOYSA-N 0 0 561.642 5.867 50 5 KKBARN CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1cccc(C)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000103067775 555248059 /nfs/dbraw/zinc/24/80/59/555248059.db2.gz QRMXLBJEHVKPTK-SSEXGKCCSA-N 0 0 537.620 6.464 50 5 KKBARN CCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000103069263 555249959 /nfs/dbraw/zinc/24/99/59/555249959.db2.gz HWPZVQOOPPUZNH-UHFFFAOYSA-N 0 0 539.076 6.025 50 5 KKBARN CCCn1c(=O)c2c3c(sc2nc1S[C@@H](C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)CCC3 ZINC000103069767 555250363 /nfs/dbraw/zinc/25/03/63/555250363.db2.gz DCDKOAHSUZSWSF-ZDUSSCGKSA-N 0 0 541.680 5.508 50 5 KKBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1c2ccccc2nc2c1CCC/C2=C/c1ccc(F)cc1 ZINC000103078094 555256594 /nfs/dbraw/zinc/25/65/94/555256594.db2.gz ZUERTACYQZZDOS-NKFKGCMQSA-N 0 0 541.578 7.867 50 5 KKBARN C[C@@H](OC(=O)c1c2c(nc3ccccc31)/C(=C\c1ccc(Cl)c(Cl)c1)CC2)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000103081587 555260378 /nfs/dbraw/zinc/26/03/78/555260378.db2.gz HLBROJSPCYTYNN-VVZNPABPSA-N 0 0 562.409 7.121 50 5 KKBARN C[C@@H](Sc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCC3)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000103082885 555261700 /nfs/dbraw/zinc/26/17/00/555261700.db2.gz WRBQHVWVZJSWEH-MRXNPFEDSA-N 0 0 569.108 6.260 50 5 KKBARN COc1cc(NC(=O)COC(=O)c2c3ccccc3nc3c2CCC/C3=C\c2cccs2)c(C)cc1[N+](=O)[O-] ZINC000103083332 555262162 /nfs/dbraw/zinc/26/21/62/555262162.db2.gz QDIJHTFMUIQZRA-NBVRZTHBSA-N 0 0 543.601 6.194 50 5 KKBARN COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2CN2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000103087279 555265787 /nfs/dbraw/zinc/26/57/87/555265787.db2.gz LKZNAASPZDSRSW-UHFFFAOYSA-N 0 0 537.576 5.136 50 5 KKBARN Cc1ccc(NC(=O)[C@H](Sc2nc3ccccc3c(=O)n2-c2cc(C)cc(C)c2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000103089460 555268203 /nfs/dbraw/zinc/26/82/03/555268203.db2.gz DWLAPQWTQUBCFF-MUUNZHRXSA-N 0 0 550.640 6.691 50 5 KKBARN Cc1ccc(NC(=O)[C@@H](Sc2nc3ccccc3c(=O)n2-c2cc(C)cc(C)c2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000103089465 555268243 /nfs/dbraw/zinc/26/82/43/555268243.db2.gz DWLAPQWTQUBCFF-NDEPHWFRSA-N 0 0 550.640 6.691 50 5 KKBARN CCCCN1C(=O)N[C@@H](c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)C(C(=O)OCC)=C1c1ccccc1 ZINC000103091935 555270976 /nfs/dbraw/zinc/27/09/76/555270976.db2.gz UDICKEHMHIGVTN-SANMLTNESA-N 0 0 577.037 6.341 50 5 KKBARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000103094685 555273431 /nfs/dbraw/zinc/27/34/31/555273431.db2.gz GYAPJDFTBTUPFC-DHZHZOJOSA-N 0 0 542.495 5.723 50 5 KKBARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O[C@@H](C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)cc1 ZINC000103095567 555273759 /nfs/dbraw/zinc/27/37/59/555273759.db2.gz GGLXZFJFUDHEIR-YTKYSXRUSA-N 0 0 588.620 6.701 50 5 KKBARN O=C(COC(=O)c1c2ccccc2cc2ccccc21)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000103106942 555283349 /nfs/dbraw/zinc/28/33/49/555283349.db2.gz FZRVKWCSUPLSIL-UHFFFAOYSA-N 0 0 537.037 5.617 50 5 KKBARN COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000103111122 555285296 /nfs/dbraw/zinc/28/52/96/555285296.db2.gz XGZHWJFUHNIJCE-MUUNZHRXSA-N 0 0 598.011 6.023 50 5 KKBARN O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)Nc1ccc(I)cc1 ZINC000103127731 555295710 /nfs/dbraw/zinc/29/57/10/555295710.db2.gz PJDWNBMURKXKHH-UHFFFAOYSA-N 0 0 534.331 5.146 50 5 KKBARN Cc1cccc(CSc2nnc([C@H](Cc3ccccc3)NC(=O)c3ccc(Cl)cc3)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000103128376 555296521 /nfs/dbraw/zinc/29/65/21/555296521.db2.gz WJIFLFQEFQYHKU-NDEPHWFRSA-N 0 0 584.101 7.143 50 5 KKBARN COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103135715 555305200 /nfs/dbraw/zinc/30/52/00/555305200.db2.gz CWTNVAKAHOQDIB-SAPNQHFASA-N 0 0 554.647 5.226 50 5 KKBARN COc1cc(C(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)ccc1OCc1ccc(Cl)cc1Cl ZINC000103136093 555306093 /nfs/dbraw/zinc/30/60/93/555306093.db2.gz JXMWTFMOVCXJLW-UHFFFAOYSA-N 0 0 549.363 5.602 50 5 KKBARN Cc1ccc(C2=NN(C(=O)COC(=O)[C@H](C)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])[C@@H](c3ccco3)C2)cc1 ZINC000103137237 555307391 /nfs/dbraw/zinc/30/73/91/555307391.db2.gz ZPYUTFTYUANONS-KSFYIVLOSA-N 0 0 544.486 5.237 50 5 KKBARN Cc1ccc(C2=NN(C(=O)COC(=O)[C@@H](C)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])[C@H](c3ccco3)C2)cc1 ZINC000103137231 555307445 /nfs/dbraw/zinc/30/74/45/555307445.db2.gz ZPYUTFTYUANONS-ZHRRBRCNSA-N 0 0 544.486 5.237 50 5 KKBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC[C@H]2CCCO2)c1 ZINC000103146375 555313810 /nfs/dbraw/zinc/31/38/10/555313810.db2.gz ORGYCVMWHOFAIR-BVEXFFHSSA-N 0 0 568.674 5.615 50 5 KKBARN O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCCc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000103146530 555313827 /nfs/dbraw/zinc/31/38/27/555313827.db2.gz HHBPYUYJTGJDCF-UHFFFAOYSA-N 0 0 562.670 6.279 50 5 KKBARN Cc1nn(-c2ccc(F)cc2)c2nc(Cc3ccc(C)cc3)nc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)c12 ZINC000103147296 555314010 /nfs/dbraw/zinc/31/40/10/555314010.db2.gz BAMIQVDYUSZVFH-UHFFFAOYSA-N 0 0 565.609 5.033 50 5 KKBARN CCCN1C(=O)N[C@H](c2ccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)C(C(=O)OCC)=C1c1ccccc1 ZINC000103176306 555327209 /nfs/dbraw/zinc/32/72/09/555327209.db2.gz YKYYIPMZBVYNTF-AMXNUXKQSA-N 0 0 554.603 5.697 50 5 KKBARN Cc1ccc(N2CCCN(Cc3ccc(OC(F)(F)F)cc3)C2=O)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000103183340 555329925 /nfs/dbraw/zinc/32/99/25/555329925.db2.gz XIKOVTZRHNHZIF-UHFFFAOYSA-N 0 0 528.487 5.886 50 5 KKBARN Cc1ccc(N2CCCN(Cc3ccc(C(F)(F)F)cc3)C2=O)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000103184075 555330135 /nfs/dbraw/zinc/33/01/35/555330135.db2.gz YTJZBMIPUCADSH-UHFFFAOYSA-N 0 0 526.515 6.315 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCc3ccco3)N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000103189509 555332881 /nfs/dbraw/zinc/33/28/81/555332881.db2.gz AREGMDWRXLVGIC-AREMUKBSSA-N 0 0 544.589 5.170 50 5 KKBARN Cc1ccc(C(C)C)c(OCc2nc(C(=O)NC3CCC(NC(=O)c4cccc([N+](=O)[O-])c4)CC3)cs2)c1 ZINC000103206451 555339161 /nfs/dbraw/zinc/33/91/61/555339161.db2.gz PXSQCCIVQGBQCM-UHFFFAOYSA-N 0 0 536.654 5.533 50 5 KKBARN COc1ccc(CCOc2nc(-c3ccc(C)cc3)n(-c3cccc(NC(=O)c4cccc([N+](=O)[O-])c4)c3)n2)cc1 ZINC000103352394 555363303 /nfs/dbraw/zinc/36/33/03/555363303.db2.gz DSMYEJGXEHTHFD-UHFFFAOYSA-N 0 0 549.587 6.033 50 5 KKBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5cccc(Cl)c5)cn43)CC2)cc1 ZINC000103359602 555364399 /nfs/dbraw/zinc/36/43/99/555364399.db2.gz UYBSFTLTQPSUEY-UHFFFAOYSA-N 0 0 622.534 6.390 50 5 KKBARN O=C(c1ccccc1)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000103360323 555364666 /nfs/dbraw/zinc/36/46/66/555364666.db2.gz XTFNSDOJVXILRS-UHFFFAOYSA-N 0 0 552.034 6.188 50 5 KKBARN COc1ccc(CCN(CCc2nc(-c3ccc(Cl)cc3)no2)C(=O)c2cccc([N+](=O)[O-])c2)cc1OC 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571461643 /nfs/dbraw/zinc/46/16/43/571461643.db2.gz GKIUIYDGZBWSFZ-UHFFFAOYSA-N 0 0 788.685 7.401 50 5 KKBARN Fc1ccc(-c2c3ccc(n3)c(-c3ccc(F)cc3)c3ccc([nH]3)c(-c3ccc(F)cc3)c3ccc(n3)c(-c3ccc(F)cc3)c3ccc2[nH]3)cc1 ZINC000150350112 571461741 /nfs/dbraw/zinc/46/17/41/571461741.db2.gz WCSKDPQVNKZNQD-UHFFFAOYSA-N 0 0 686.712 12.094 50 5 KKBARN O=C(CSc1nnc2c3c4c(sc3n3c(SCC(=O)c5ccc(Br)cc5)nnc3n12)CCCC4)c1ccc(Br)cc1 ZINC000150357727 571463345 /nfs/dbraw/zinc/46/33/45/571463345.db2.gz HVVFLILULVKVDH-UHFFFAOYSA-N 0 0 728.517 7.341 50 5 KKBARN O=c1/c(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000150365832 571464656 /nfs/dbraw/zinc/46/46/56/571464656.db2.gz ANHSREGKDXIPKV-DXUGRCAZSA-N 0 0 668.544 6.708 50 5 KKBARN Cc1cc(Oc2cc(NC(=O)c3nn4c(nc(-c5ccc(Cl)cc5)cc4C(F)(F)F)c3Cl)cc([N+](=O)[O-])c2)ccc1Cl ZINC000150368444 571465378 /nfs/dbraw/zinc/46/53/78/571465378.db2.gz UHCDQGLBHSJREY-UHFFFAOYSA-N 0 0 636.801 8.637 50 5 KKBARN O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3Br)cc2[N+](=O)[O-])c([N+](=O)[O-])c1)c1ccccc1Br ZINC000150377203 571466486 /nfs/dbraw/zinc/46/64/86/571466486.db2.gz HUOAXRLUISDRGX-UHFFFAOYSA-N 0 0 654.271 7.123 50 5 KKBARN Cc1ccc(-n2c3nnc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4Br)n3c3sc4c(c3c2=O)CCCC4)cc1 ZINC000150388891 571471225 /nfs/dbraw/zinc/47/12/25/571471225.db2.gz JTUSDGJGMZEFIG-UHFFFAOYSA-N 0 0 625.530 5.684 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3c(F)cccc3Cl)n1-c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000150389908 571472199 /nfs/dbraw/zinc/47/21/99/571472199.db2.gz GMCMPHCTWQQUJC-UHFFFAOYSA-N 0 0 673.148 5.746 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1-c1cccc(Cl)c1)CCCC2 ZINC000150389889 571472244 /nfs/dbraw/zinc/47/22/44/571472244.db2.gz JDQSENFMTYKBLE-UHFFFAOYSA-N 0 0 655.158 5.607 50 5 KKBARN CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2-c2cccc(C)c2)c(C(=O)OCC)c1C ZINC000150390233 571472481 /nfs/dbraw/zinc/47/24/81/571472481.db2.gz 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CCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C ZINC000150391436 571473708 /nfs/dbraw/zinc/47/37/08/571473708.db2.gz NLRDDJUPBFFTMO-QGZVFWFLSA-N 0 0 684.728 5.087 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1-c1ccc(F)cc1)CCC2 ZINC000150391433 571473748 /nfs/dbraw/zinc/47/37/48/571473748.db2.gz BNSLEHGLYXUKNR-INIZCTEOSA-N 0 0 638.703 5.091 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1CCc1ccccc1)CCCCC2 ZINC000150391515 571473784 /nfs/dbraw/zinc/47/37/84/571473784.db2.gz DPONGDIZAZYUMM-UHFFFAOYSA-N 0 0 662.794 5.597 50 5 KKBARN COc1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)c3c(c(Br)c(Br)c(Br)c3Br)C2=O)c([N+](=O)[O-])c1 ZINC000150392561 571474580 /nfs/dbraw/zinc/47/45/80/571474580.db2.gz AMCIJNJSUAASON-LJQANCHMSA-N 0 0 771.007 5.456 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1CCc1ccccc1)CCC2 ZINC000150394197 571475595 /nfs/dbraw/zinc/47/55/95/571475595.db2.gz REOPGKGRTILSRF-IBGZPJMESA-N 0 0 648.767 5.205 50 5 KKBARN O=C(Nc1cc(Oc2ccc(I)cc2)cc([N+](=O)[O-])c1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 ZINC000150400649 571478014 /nfs/dbraw/zinc/47/80/14/571478014.db2.gz JMSPJGKLKBSNPN-UHFFFAOYSA-N 0 0 635.296 6.566 50 5 KKBARN CN(C(=O)CSc1nnc2c3c4c(sc3n3c(SCC(=O)N(C)c5ccccc5)nnc3n12)CCCC4)c1ccccc1 ZINC000150402283 571478367 /nfs/dbraw/zinc/47/83/67/571478367.db2.gz SGTXHRVDNXGWNW-UHFFFAOYSA-N 0 0 628.809 5.376 50 5 KKBARN Cc1cccc(C(=O)N2c3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3[C@@](C)(c3ccc([N+](=O)[O-])cc3)CC2(C)C)c1 ZINC000150402337 571478520 /nfs/dbraw/zinc/47/85/20/571478520.db2.gz OICYIZIXGIHUER-USYZEHPZSA-N 0 0 656.826 10.421 50 5 KKBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)cc1 ZINC000150405134 571479246 /nfs/dbraw/zinc/47/92/46/571479246.db2.gz ZTHKRJJAVVZQCJ-UHFFFAOYSA-N 0 0 638.750 5.658 50 5 KKBARN CC[C@]1(C)Cc2c(sc3c2c2nnc(SCC(=O)c4ccc(Cl)cc4)n2c2nnc(SCC(=O)c4ccc(Cl)cc4)n23)CO1 ZINC000150407269 571480277 /nfs/dbraw/zinc/48/02/77/571480277.db2.gz XMXJFIHUIRDCLQ-SSEXGKCCSA-N 0 0 683.668 7.485 50 5 KKBARN CC(C)(C)[C@@H]1CCc2c(sc3c2c2nnc(SCC(=O)Nc4ccccn4)n2c2nnc(SCC(=O)Nc4ccccn4)n23)C1 ZINC000150409332 571481593 /nfs/dbraw/zinc/48/15/93/571481593.db2.gz ZULBXJAQDTYBJC-QGZVFWFLSA-N 0 0 658.839 5.389 50 5 KKBARN O=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1cc(C(=O)Nc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc(N2C(=O)c3ccccc3C2=O)c1 ZINC000150410014 571482452 /nfs/dbraw/zinc/48/24/52/571482452.db2.gz MLSKMDMLNBWPGY-UHFFFAOYSA-N 0 0 767.801 9.111 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccco4)n3-c3ccc([N+](=O)[O-])cc3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000150410570 571483048 /nfs/dbraw/zinc/48/30/48/571483048.db2.gz PFEWEVGVYQLFCG-NDEPHWFRSA-N 0 0 667.704 5.186 50 5 KKBARN Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2cc(C)ccc2C)cc1 ZINC000150411042 571483395 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COc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2ccccc2)c1OC ZINC000150411493 571483867 /nfs/dbraw/zinc/48/38/67/571483867.db2.gz BLRKMXAPUCPXHZ-HHHXNRCGSA-N 0 0 697.799 5.963 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccccc12)c1cccc(Oc2ccccc2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000150415511 571485535 /nfs/dbraw/zinc/48/55/35/571485535.db2.gz RJNQRZQXEZIVMF-QNGWXLTQSA-N 0 0 636.752 8.261 50 5 KKBARN CC(C)(C)c1ccc(C2=NN(c3ccccc3)[C@]3(SC(C(=O)c4ccccc4)=NN3c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000150417722 571486243 /nfs/dbraw/zinc/48/62/43/571486243.db2.gz ZMOZWAIKYWVLCU-KXQOOQHDSA-N 0 0 637.765 8.725 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Br)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000150420355 571487217 /nfs/dbraw/zinc/48/72/17/571487217.db2.gz WBXVQSYZJIZOMV-OWVPHQBPSA-N 0 0 620.459 6.213 50 5 KKBARN CC[C@@]1(C)Cc2c(sc3c2c2nnc(SCC(=O)c4ccc(Br)cc4)n2c2nnc(SCC(=O)c4ccc(Br)cc4)n23)CO1 ZINC000150424767 571489335 /nfs/dbraw/zinc/48/93/35/571489335.db2.gz MWLJCRPTQSFOGZ-PMERELPUSA-N 0 0 772.570 7.703 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2cccc(Cl)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000150431027 571493271 /nfs/dbraw/zinc/49/32/71/571493271.db2.gz ALHBZGDWIUBJLQ-UHFFFAOYSA-N 0 0 680.061 5.504 50 5 KKBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1cccc(F)c1 ZINC000150431709 571493615 /nfs/dbraw/zinc/49/36/15/571493615.db2.gz XLTJWOGMCDRBGV-QGZVFWFLSA-N 0 0 649.623 6.046 50 5 KKBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1ccc(F)cc1 ZINC000150431631 571493659 /nfs/dbraw/zinc/49/36/59/571493659.db2.gz WHSAFEFNJHMQBT-KRWDZBQOSA-N 0 0 649.623 6.046 50 5 KKBARN O=C(c1ccc(Cn2c(=O)c3cc4c(cc3nc2SCc2ccc([N+](=O)[O-])cc2)OCO4)cc1)N1CCN(c2ccccc2)CC1 ZINC000150445074 571500185 /nfs/dbraw/zinc/50/01/85/571500185.db2.gz GAUWQCQCPQRVNJ-UHFFFAOYSA-N 0 0 635.702 5.336 50 5 KKBARN O=c1/c(=C\c2cc(I)cc(I)c2O)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000150445282 571500485 /nfs/dbraw/zinc/50/04/85/571500485.db2.gz BTTUDEKMLJVGSQ-SEXPAEGTSA-N 0 0 733.325 5.142 50 5 KKBARN COc1ccccc1N(CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000150446716 571501120 /nfs/dbraw/zinc/50/11/20/571501120.db2.gz IAQFGQYHBJOZEH-UHFFFAOYSA-N 0 0 704.501 5.670 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000150446849 571501167 /nfs/dbraw/zinc/50/11/67/571501167.db2.gz LPIKVPSJKZMEFW-MFUBYVTQSA-N 0 0 628.888 5.382 50 5 KKBARN O=[N+]([O-])c1ccc(-c2[nH]c(-c3cccc(O)c3)nc2-c2ccc(Oc3ccc(-c4nc(-c5cccc(O)c5)[nH]c4-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000150452949 571503371 /nfs/dbraw/zinc/50/33/71/571503371.db2.gz XDTGGVJROSCGHN-UHFFFAOYSA-N 0 0 728.721 10.155 50 5 KKBARN CCCC[C@H](CC)Cn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000150456256 571504584 /nfs/dbraw/zinc/50/45/84/571504584.db2.gz XNURPPMMQTZCLV-NRFANRHFSA-N 0 0 644.710 7.011 50 5 KKBARN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccc(Cl)cc1Cl)[C@]21C(=O)Nc2ccccc21 ZINC000150456942 571504821 /nfs/dbraw/zinc/50/48/21/571504821.db2.gz QKIIMVJPMJSBIP-WFPUBZAHSA-N 0 0 624.480 7.148 50 5 KKBARN O=C(c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000150476617 571511058 /nfs/dbraw/zinc/51/10/58/571511058.db2.gz SUFDACWJDQXKOH-XMMPIXPASA-N 0 0 717.876 7.327 50 5 KKBARN COc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)c(OC)c1 ZINC000150478539 571511362 /nfs/dbraw/zinc/51/13/62/571511362.db2.gz WWTYSXYIPBNBMP-UHFFFAOYSA-N 0 0 661.781 5.293 50 5 KKBARN COc1cccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)c1OC ZINC000150482647 571513275 /nfs/dbraw/zinc/51/32/75/571513275.db2.gz 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COc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)cc2c1OCO2 ZINC000150484828 571515241 /nfs/dbraw/zinc/51/52/41/571515241.db2.gz XNMDGEPMZDDYMH-QJLIDPEZSA-N 0 0 666.668 5.166 50 5 KKBARN COc1ccc(Br)cc1C=C(NC(=O)c1ccccc1)C(=O)Nc1cccc(S[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000150484950 571515398 /nfs/dbraw/zinc/51/53/98/571515398.db2.gz VGURGTWPCRZLPX-PKYOQBLNSA-N 0 0 701.555 6.200 50 5 KKBARN COc1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)C(=Cc4ccc([N+](=O)[O-])cc4)NC(=O)c4ccccc4)c3)C2=O)cc1Cl ZINC000150484868 571515471 /nfs/dbraw/zinc/51/54/71/571515471.db2.gz KFFAVHGWXZNRNG-VPHSIRQSSA-N 0 0 657.104 6.091 50 5 KKBARN O=C(OC[C@H]1O[C@@H](n2nnc3cc4nc5ccccc5nc4cc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000150501649 571518842 /nfs/dbraw/zinc/51/88/42/571518842.db2.gz DTWXWTDISTXWCE-BAQBVXSRSA-N 0 0 665.662 5.733 50 5 KKBARN O=c1/c(=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000150506902 571519109 /nfs/dbraw/zinc/51/91/09/571519109.db2.gz KIJLPEKHZWVIST-QQMBNGEASA-N 0 0 747.440 7.470 50 5 KKBARN CC1=CC(C)(C)N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2cc([C@]3(C)CC(C)(C)N(C(=O)/C=C/c4ccc([N+](=O)[O-])cc4)c4ccccc43)ccc21 ZINC000150552470 571520796 /nfs/dbraw/zinc/52/07/96/571520796.db2.gz HASRDAZXPOIOEE-WYTRVNCUSA-N 0 0 696.804 9.280 50 5 KKBARN CC1=CC(C)(C)N(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)c2cc([C@]3(C)CC(C)(C)N(C(=O)/C=C/c4ccc([N+](=O)[O-])cc4)c4ccccc43)ccc21 ZINC000150552462 571520813 /nfs/dbraw/zinc/52/08/13/571520813.db2.gz HASRDAZXPOIOEE-ZGCNPNMBSA-N 0 0 696.804 9.280 50 5 KKBARN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=Cc1ccc(OC[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 ZINC000150554701 571520965 /nfs/dbraw/zinc/52/09/65/571520965.db2.gz OJUBLVLPQAQEAN-QHCPKHFHSA-N 0 0 673.594 7.437 50 5 KKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(I)c1OCc1cccc2ccccc21 ZINC000150573190 571521541 /nfs/dbraw/zinc/52/15/41/571521541.db2.gz 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CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccco1)[C@]21C(=O)Nc2ccccc21 ZINC000248332138 572258158 /nfs/dbraw/zinc/25/81/58/572258158.db2.gz IIGHFBBSFNYSHR-BQUCCUTGSA-N 0 0 545.551 5.434 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C(=O)c1ccc(F)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000248329628 572258163 /nfs/dbraw/zinc/25/81/63/572258163.db2.gz DPAPWPGRWVQXGD-CTMYTVLESA-N 0 0 573.580 5.980 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1cccs1)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@@]21C(=O)Nc2ccccc21 ZINC000248337237 572258324 /nfs/dbraw/zinc/25/83/24/572258324.db2.gz PPCVFMUUBPASDY-WPQKMFINSA-N 0 0 561.619 5.903 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc(Cl)cc1)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@@]21C(=O)Nc2ccccc21 ZINC000248340318 572258393 /nfs/dbraw/zinc/25/83/93/572258393.db2.gz UTSKPBSVUGXZSY-AOFBEVEVSA-N 0 0 590.035 6.494 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C(=O)c1ccncc1)[C@@]21C(=O)Nc2ccccc21 ZINC000248343095 572258529 /nfs/dbraw/zinc/25/85/29/572258529.db2.gz ZMPULFICGYXEER-CILKRHGOSA-N 0 0 556.578 5.236 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccc3c(c1)OCO3)[C@]21C(=O)Nc2ccccc21 ZINC000248342028 572258537 /nfs/dbraw/zinc/25/85/37/572258537.db2.gz XHWJKRPGZBPKRW-WYODCFETSA-N 0 0 599.599 5.570 50 5 KKBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3c4ccccc4cc4ccccc43)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000252671406 572276813 /nfs/dbraw/zinc/27/68/13/572276813.db2.gz NJIYOIZMWBAETB-WJOKGBTCSA-N 0 0 546.692 6.228 50 5 KKBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000252673940 572278395 /nfs/dbraw/zinc/27/83/95/572278395.db2.gz ROMNXOXVJZECNH-MUUNZHRXSA-N 0 0 653.635 5.916 50 5 KKBARN CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5ccc6c(c5)oc(=O)c5ccccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253505957 572297235 /nfs/dbraw/zinc/29/72/35/572297235.db2.gz OIFDUXHQKJARTG-AMGCAHHYSA-N 0 0 638.889 10.278 50 5 KKBARN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@@]4(C)[C@@H]3CC[C@@]21C ZINC000257349838 572321648 /nfs/dbraw/zinc/32/16/48/572321648.db2.gz RTBVNMRWICBSJN-PJVVQAIBSA-N 0 0 592.777 9.092 50 5 KKBARN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@@]4(C)[C@H]3CC[C@@]21C ZINC000257358112 572322071 /nfs/dbraw/zinc/32/20/71/572322071.db2.gz RTBVNMRWICBSJN-CEBKKZLLSA-N 0 0 592.777 9.092 50 5 KKBARN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@@]4(C)[C@H]3CC[C@]21C ZINC000257358113 572322075 /nfs/dbraw/zinc/32/20/75/572322075.db2.gz RTBVNMRWICBSJN-XLPNYNCLSA-N 0 0 592.777 9.092 50 5 KKBARN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C/C=C/C=c1\c2cccc3cccc(c23)n1Cc1ccccc1 ZINC000685944768 1070946297 /nfs/dbraw/zinc/94/62/97/1070946297.db2.gz WAOCWBHZUUIQOM-DCUWYQGPSA-N 0 0 639.580 7.644 50 5 KKBARN O=C(Nc1ccc(Cc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 ZINC000108650950 1071128120 /nfs/dbraw/zinc/12/81/20/1071128120.db2.gz RCBJQZQOZRAIRF-UHFFFAOYSA-N 0 0 612.727 7.404 50 5 KKBARN O=C(COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1ccco1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000032636447 1071193426 /nfs/dbraw/zinc/19/34/26/1071193426.db2.gz CLPSRKQOEVIMHX-DTQAZKPQSA-N 0 0 501.470 5.548 50 5 KKBARN O=C1c2ccccc2C(=CNc2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1c1cc(Cl)ccc1N1CCOCC1 ZINC000102926418 1071305960 /nfs/dbraw/zinc/30/59/60/1071305960.db2.gz FRYYTOLXJYWVRU-HMMYKYKNSA-N 0 0 539.375 5.378 50 5 KKBARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1ccc(Cl)cc1Cl ZINC000002198864 1071316411 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C[C@@H]1C/C(=C/c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3)[C@H]2C1 ZINC000245266242 1072830618 /nfs/dbraw/zinc/83/06/18/1072830618.db2.gz JJSRVEBOAMBHPD-DNCSICQPSA-N 0 0 603.550 8.575 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000096022732 1072833531 /nfs/dbraw/zinc/83/35/31/1072833531.db2.gz ZXSCXSAJACHKSR-YVZAJBFNSA-N 0 0 612.599 5.685 50 5 KKBARN Brc1ccc2[nH]cc(-c3nc4c([nH]3)c3ccc(I)cc3c3cc(I)ccc43)c2c1 ZINC000150476872 1072904724 /nfs/dbraw/zinc/90/47/24/1072904724.db2.gz KOUYZLWHQGKAIB-UHFFFAOYSA-N 0 0 664.082 7.989 50 5 KKBARN CCCCCCn1c2cc3c4c(ccc5c6ccc7c8c(cc1c(c2c54)c68)c(=O)n(C(CC)CC)c7=O)c(=O)n(C(CC)CC)c3=O ZINC001501018274 1072922461 /nfs/dbraw/zinc/92/24/61/1072922461.db2.gz WLTKBQIJRXSPLZ-UHFFFAOYSA-N 0 0 627.785 8.658 50 5 KKBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 ZINC000000678179 551522133 /nfs/dbraw/zinc/52/21/33/551522133.db2.gz NMSVILYFXCNCMJ-UHFFFAOYSA-N 0 0 503.536 5.221 50 5 KKBARN Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)c1 ZINC000000738905 551539946 /nfs/dbraw/zinc/53/99/46/551539946.db2.gz QJXURHLMLIVGPS-UHFFFAOYSA-N 0 0 519.646 5.740 50 5 KKBARN Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CCc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000000743760 551541108 /nfs/dbraw/zinc/54/11/08/551541108.db2.gz XWYWAJMUZOKTOP-UHFFFAOYSA-N 0 0 539.636 5.710 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cc4nc(-c5ccco5)cc(C(F)(F)F)n4n3)cc([N+](=O)[O-])c2)cc1 ZINC000000827110 551545555 /nfs/dbraw/zinc/54/55/55/551545555.db2.gz XWWFEZABTSGUQZ-UHFFFAOYSA-N 0 0 553.453 6.360 50 5 KKBARN O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c1)c1cccc([N+](=O)[O-])c1 ZINC000000832717 551546257 /nfs/dbraw/zinc/54/62/57/551546257.db2.gz WDCFRLSGQMGCAM-RAWLKHAVSA-N 0 0 558.546 5.031 50 5 KKBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 ZINC000000835139 551546613 /nfs/dbraw/zinc/54/66/13/551546613.db2.gz DIMZWIOOHLMDCO-UHFFFAOYSA-N 0 0 515.591 5.019 50 5 KKBARN O=C(N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000000939645 551587606 /nfs/dbraw/zinc/58/76/06/551587606.db2.gz LUXSWMIASWKIGH-CQSZACIVSA-N 0 0 516.621 5.314 50 5 KKBARN O=C(Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1)c1cccc([N+](=O)[O-])c1 ZINC000000990663 551593722 /nfs/dbraw/zinc/59/37/22/551593722.db2.gz QXCDUSSKTXRFRJ-XQOSCOKLSA-N 0 0 516.509 5.211 50 5 KKBARN Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(Oc5ccccc5)cc([N+](=O)[O-])c4)c3n2)cc1 ZINC000001005595 551595960 /nfs/dbraw/zinc/59/59/60/551595960.db2.gz VHLMMIWFEDOPFF-UHFFFAOYSA-N 0 0 515.476 6.595 50 5 KKBARN O=C(Nc1cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c1)c1cnn2c1nc(-c1ccccc1)cc2C(F)F ZINC000001005644 551596202 /nfs/dbraw/zinc/59/62/02/551596202.db2.gz QLBRKPBRSPENEU-UHFFFAOYSA-N 0 0 539.392 5.774 50 5 KKBARN Cc1ccc(OCc2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)c2c1CCC2 ZINC000001043364 551599015 /nfs/dbraw/zinc/59/90/15/551599015.db2.gz HAGXXOBYVWWWBI-UHFFFAOYSA-N 0 0 500.580 5.527 50 5 KKBARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccc(OCC)c([N+](=O)[O-])c1 ZINC000001297652 551637703 /nfs/dbraw/zinc/63/77/03/551637703.db2.gz PGAGYNXIJBWHIC-UHFFFAOYSA-N 0 0 560.607 5.207 50 5 KKBARN Cc1cccc(Oc2cc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3cccs3)N4)cc([N+](=O)[O-])c2)c1 ZINC000001299894 551637905 /nfs/dbraw/zinc/63/79/05/551637905.db2.gz RWGFMHOLNXVREQ-SIKLNZKXSA-N 0 0 543.527 6.866 50 5 KKBARN O=C(COC(=O)c1ccccc1N1C(=O)c2ccccc2C1=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001311763 551639616 /nfs/dbraw/zinc/63/96/16/551639616.db2.gz JUYKCZNPLHQUNL-UHFFFAOYSA-N 0 0 522.469 5.227 50 5 KKBARN Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)c2ccccc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000001314131 551639966 /nfs/dbraw/zinc/63/99/66/551639966.db2.gz WKTLZZXWTWDBJT-WFPUBZAHSA-N 0 0 555.590 5.759 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000001317212 551640714 /nfs/dbraw/zinc/64/07/14/551640714.db2.gz VFDJNELIPCLBFQ-UBFVSLLYSA-N 0 0 550.354 6.213 50 5 KKBARN CCOC(=O)COc1cc(NC(=O)c2sccc2Oc2ccccc2[N+](=O)[O-])c(Cl)cc1Cl ZINC000001397947 551661219 /nfs/dbraw/zinc/66/12/19/551661219.db2.gz YCDDOSSJPOFNAK-UHFFFAOYSA-N 0 0 511.339 5.950 50 5 KKBARN C[C@H](CCc1ccccc1)NC(=O)c1nnn2c1sc1c(C(=O)N[C@H](C)CCc3ccccc3)nnn1c1ccccc12 ZINC000001409701 551664180 /nfs/dbraw/zinc/66/41/80/551664180.db2.gz ZCEPTJLIXJJSPG-FGZHOGPDSA-N 0 0 592.729 5.051 50 5 KKBARN C[C@@H]1C[C@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)c2ccccc2N1C(=O)c1ccc(F)cc1 ZINC000001738916 551691206 /nfs/dbraw/zinc/69/12/06/551691206.db2.gz HANABMJWDVGGJE-NGOKVRLYSA-N 0 0 509.537 6.561 50 5 KKBARN C[C@H]1C[C@@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)c2ccccc2N1C(=O)c1ccc(F)cc1 ZINC000001738902 551691248 /nfs/dbraw/zinc/69/12/48/551691248.db2.gz HANABMJWDVGGJE-WTYVLRPYSA-N 0 0 509.537 6.561 50 5 KKBARN COc1ccccc1/N=c1\ssc2c1-c1ccc(C)cc1N(C(=O)c1ccc([N+](=O)[O-])cc1)C2(C)C ZINC000001746916 551692165 /nfs/dbraw/zinc/69/21/65/551692165.db2.gz QGDJWMCNWVKWBD-FVDSYPCUSA-N 0 0 517.632 6.830 50 5 KKBARN O=C(Oc1ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001769086 551695781 /nfs/dbraw/zinc/69/57/81/551695781.db2.gz NXMTYKWKJDMBIO-UHFFFAOYSA-N 0 0 524.234 6.913 50 5 KKBARN O=C(Oc1ccc2c(=O)c(-c3cccc4ccccc43)c(C(F)(F)F)oc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000001770087 551695825 /nfs/dbraw/zinc/69/58/25/551695825.db2.gz SURNIDXAEREZPK-UHFFFAOYSA-N 0 0 505.404 6.759 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F ZINC000001787096 551700889 /nfs/dbraw/zinc/70/08/89/551700889.db2.gz YALSAMYVVLKJRV-NHCUHLMSSA-N 0 0 575.906 7.289 50 5 KKBARN CCCCCCc1cc2c(cc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])oc(=O)cc2-c1ccccc1 ZINC000001797521 551703164 /nfs/dbraw/zinc/70/31/64/551703164.db2.gz VZPNQWLZRMLQGI-UHFFFAOYSA-N 0 0 511.496 8.302 50 5 KKBARN CC(C)OC(=O)c1c2c(sc1NC(=O)c1cc3n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc([N+](=O)[O-])cc1)N3)CCCC2 ZINC000001811161 551705969 /nfs/dbraw/zinc/70/59/69/551705969.db2.gz UYTIPFIXSXUXHB-XLIONFOSSA-N 0 0 577.585 6.209 50 5 KKBARN COc1ccc(CSc2nnc3c4c5c(sc4n4c(SCc6ccc(OC)cc6)nnc4n23)CCC5)cc1 ZINC000001844288 551714503 /nfs/dbraw/zinc/71/45/03/551714503.db2.gz IOBFDBUYXIRJPI-UHFFFAOYSA-N 0 0 560.730 6.077 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3N=C(Nc3ccc(Cl)cc3Cl)C1=N2 ZINC000001865400 551718058 /nfs/dbraw/zinc/71/80/58/551718058.db2.gz IFJYYMYOCJUQTO-NDEPHWFRSA-N 0 0 594.462 8.191 50 5 KKBARN CC(C)[C@@H]1Cc2c(sc3c2c2nnc(SCc4ccccc4)n2c2nnc(SCc4ccccc4)n32)CO1 ZINC000001881810 551724390 /nfs/dbraw/zinc/72/43/90/551724390.db2.gz VWUHZMJUWROMOO-NRFANRHFSA-N 0 0 558.758 6.669 50 5 KKBARN O=c1/c(=C/c2ccccc2OCc2ccccc2)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000001884133 551725042 /nfs/dbraw/zinc/72/50/42/551725042.db2.gz XSSWDKWAFVENEA-GONGWJOBSA-N 0 0 571.658 5.806 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)cc2)c(=O)n1-c1sc2c(c1C(=O)OC)CCCC2 ZINC000001897845 551729205 /nfs/dbraw/zinc/72/92/05/551729205.db2.gz YRZTWUPUCOXMAB-UHFFFAOYSA-N 0 0 570.074 6.216 50 5 KKBARN CCOc1ccc2c(c1)-c1c(ss/c1=N\c1ccccc1)C(C)(C)N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001901174 551731146 /nfs/dbraw/zinc/73/11/46/551731146.db2.gz VKBXXYLUMBLYAW-GNVQSUKOSA-N 0 0 552.077 7.565 50 5 KKBARN Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cc1[N+](=O)[O-] ZINC000002055601 551739675 /nfs/dbraw/zinc/73/96/75/551739675.db2.gz URYVTVDNHQGXQP-UHFFFAOYSA-N 0 0 544.261 5.477 50 5 KKBARN O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1)OCc1ccccc1 ZINC000002058502 551740655 /nfs/dbraw/zinc/74/06/55/551740655.db2.gz RYQIYIRAXRNESA-JOCHJYFZSA-N 0 0 581.448 5.957 50 5 KKBARN COc1cc(NC(=O)CCc2ccc(Oc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)c(OC)cc1Cl ZINC000002070195 551746882 /nfs/dbraw/zinc/74/68/82/551746882.db2.gz BGWFIHSMAAMMJU-UHFFFAOYSA-N 0 0 501.879 5.537 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 ZINC000002076738 551750152 /nfs/dbraw/zinc/75/01/52/551750152.db2.gz IZWINJARDHMDOE-SKGAXEKPSA-N 0 0 568.221 5.313 50 5 KKBARN O=C1S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000002080687 551751293 /nfs/dbraw/zinc/75/12/93/551751293.db2.gz ZANHSTYOGXWCOI-ZMOGYAJESA-N 0 0 503.967 6.488 50 5 KKBARN Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2ccc3c4ccccc4c(=O)oc3c2C)cc1 ZINC000002092950 551759562 /nfs/dbraw/zinc/75/95/62/551759562.db2.gz VTNYARNCVYXAQF-SANMLTNESA-N 0 0 527.598 5.058 50 5 biogenic KKBARN COc1ccc2c3ccc(OC(=O)[C@H](Cc4c[nH]c5ccccc45)NS(=O)(=O)c4ccc(C)cc4)c(C)c3oc(=O)c2c1 ZINC000002094483 551760451 /nfs/dbraw/zinc/76/04/51/551760451.db2.gz RQGGROYNGMIGSC-LJAQVGFWSA-N 0 0 596.661 5.548 50 5 biogenic KKBARN Cc1c(OC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)ccc2c3ccccc3c(=O)oc12 ZINC000002095205 551761087 /nfs/dbraw/zinc/76/10/87/551761087.db2.gz NZFZTQSDHIJFNM-NDEPHWFRSA-N 0 0 546.579 6.179 50 5 biogenic KKBARN CCOc1cc(/C=C2/N=C(c3ccc(C(C)C)cc3)OC2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 ZINC000002144892 551775769 /nfs/dbraw/zinc/77/57/69/551775769.db2.gz TXAYYCWYBSIUSA-ZVHZXABRSA-N 0 0 520.969 6.694 50 5 KKBARN Cc1cc(Br)ccc1-n1c(=O)c2ccccc2nc1Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000002151798 551778781 /nfs/dbraw/zinc/77/87/81/551778781.db2.gz MSMRBZQIFWGASD-UHFFFAOYSA-N 0 0 581.326 6.443 50 5 KKBARN O=C(Nc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000002158186 551780097 /nfs/dbraw/zinc/78/00/97/551780097.db2.gz AOYGNSWGHZBKKQ-UHFFFAOYSA-N 0 0 571.453 5.733 50 5 KKBARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000002161405 551780952 /nfs/dbraw/zinc/78/09/52/551780952.db2.gz MQOGESWWBGCNDX-UHFFFAOYSA-N 0 0 553.276 7.895 50 5 KKBARN O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)cc([N+](=O)[O-])c1 ZINC000002256394 551802851 /nfs/dbraw/zinc/80/28/51/551802851.db2.gz OUVGYFNIIOBLBJ-UHFFFAOYSA-N 0 0 504.462 6.244 50 5 KKBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3-c3cc(Cl)cc(Cl)c3)c2=O)cc1 ZINC000002256553 551803039 /nfs/dbraw/zinc/80/30/39/551803039.db2.gz YNTIJDRMLWXKFC-UHFFFAOYSA-N 0 0 500.389 6.256 50 5 KKBARN CCOC(=O)C1=C(n2cnc3c(c4nc5ccccc5nc4n3Cc3ccccc3)c2=O)S[C@H]2CCCC[C@@H]12 ZINC000002310751 552090898 /nfs/dbraw/zinc/09/08/98/552090898.db2.gz WAOKOPMMMKSWFQ-KNQAVFIVSA-N 0 0 537.645 5.380 50 5 KKBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000002322147 552094381 /nfs/dbraw/zinc/09/43/81/552094381.db2.gz IOHNQQZDWFUBLO-UHFFFAOYSA-N 0 0 516.560 5.352 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c(=O)n1Cc1ccccc1 ZINC000002323617 552094539 /nfs/dbraw/zinc/09/45/39/552094539.db2.gz XITAVGKAOQLUOQ-UHFFFAOYSA-N 0 0 509.569 6.433 50 5 KKBARN O=c1oc2ccc(Br)cc2cc1-c1cc(-c2ccc([N+](=O)[O-])cc2)n(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000002323103 552094588 /nfs/dbraw/zinc/09/45/88/552094588.db2.gz NPTQKYKBIVDJGK-UHFFFAOYSA-N 0 0 533.294 5.892 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2Cc2ccccc2OC)c(=O)n1Cc1ccc(Cl)cc1 ZINC000002390868 552109136 /nfs/dbraw/zinc/10/91/36/552109136.db2.gz RWKCURMHPWYRQK-UHFFFAOYSA-N 0 0 509.997 5.615 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c(=O)n1C1CCCCC1 ZINC000002423044 552116240 /nfs/dbraw/zinc/11/62/40/552116240.db2.gz SFIHWVQRVBCUMU-UHFFFAOYSA-N 0 0 501.590 6.890 50 5 KKBARN O=C(c1ccco1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000002447767 552122063 /nfs/dbraw/zinc/12/20/63/552122063.db2.gz BPUCYKFKHMPCOM-BYBRNZAOSA-N 0 0 531.524 5.044 50 5 KKBARN CSc1nc2c(sc3nc(CC(C)C)c4c(c32)CC(C)(C)OC4)c(SCc2ccc([N+](=O)[O-])cc2)n1 ZINC000002452883 552123854 /nfs/dbraw/zinc/12/38/54/552123854.db2.gz RLWSGAAFPOMOCA-UHFFFAOYSA-N 0 0 540.736 7.212 50 5 KKBARN COC(=O)c1c2ccc3c4ccccc4ccc3n2c(C(=O)c2cccc(Br)c2)c1C(=O)OC ZINC000002510476 552126508 /nfs/dbraw/zinc/12/65/08/552126508.db2.gz CEQYRZCXHLVEPG-UHFFFAOYSA-N 0 0 516.347 5.812 50 5 KKBARN CCOC(=O)c1c2ccc3ccc4cccnc4c3n2c(C(=O)c2ccc(-c3ccccc3)cc2)c1C(=O)OCC ZINC000002544930 552129210 /nfs/dbraw/zinc/12/92/10/552129210.db2.gz ROQLHLCIDCPKFS-UHFFFAOYSA-N 0 0 542.591 6.892 50 5 KKBARN CCCCc1nc2sc3c(ncn4c(SCC(=O)Nc5ccc(Br)cc5)nnc34)c2c2c1CCC2 ZINC000002554945 552129576 /nfs/dbraw/zinc/12/95/76/552129576.db2.gz HUNMHWHZVYBHKA-UHFFFAOYSA-N 0 0 567.538 6.212 50 5 KKBARN COc1ccc(CSc2nnc3c4c5c(sc4n4c(SCc6ccc(OC)cc6)nnc4n23)CCCC5)cc1 ZINC000002586832 552131243 /nfs/dbraw/zinc/13/12/43/552131243.db2.gz DELWNAPBTWFRPF-UHFFFAOYSA-N 0 0 574.757 6.467 50 5 KKBARN Cc1c(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 ZINC000002649612 552146139 /nfs/dbraw/zinc/14/61/39/552146139.db2.gz PLNKKBDYSFHYBX-UHFFFAOYSA-N 0 0 536.509 6.484 50 5 KKBARN Cc1nn(Cc2cccc(C(=O)Nc3cc(Oc4cc(C)cc(C)c4)cc([N+](=O)[O-])c3)c2)c(C)c1[N+](=O)[O-] ZINC000002735527 552169826 /nfs/dbraw/zinc/16/98/26/552169826.db2.gz HBMGDBGIGQDWFY-UHFFFAOYSA-N 0 0 515.526 6.026 50 5 KKBARN CCCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3Cl)o1)Nc1ccccc1-2 ZINC000002743285 552172244 /nfs/dbraw/zinc/17/22/44/552172244.db2.gz TVNCKHWMMOJNKG-HSZRJFAPSA-N 0 0 524.002 7.146 50 5 KKBARN COc1cc(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)c(OC)c2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002747196 552174252 /nfs/dbraw/zinc/17/42/52/552174252.db2.gz GWTRFUFKRZNRHO-UHFFFAOYSA-N 0 0 542.504 5.692 50 5 KKBARN O=C(Nc1ccc(Oc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000002765686 552183489 /nfs/dbraw/zinc/18/34/89/552183489.db2.gz NTVFVQDKYWKLLD-UHFFFAOYSA-N 0 0 588.019 9.300 50 5 KKBARN O=C(Nc1ccc(Oc2cc(Oc3ccc(F)cc3)cc([N+](=O)[O-])c2)cc1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000002765709 552183512 /nfs/dbraw/zinc/18/35/12/552183512.db2.gz AKGKEBSYAKFLDP-UHFFFAOYSA-N 0 0 571.564 8.786 50 5 KKBARN Cc1nn(Cc2ccc(-c3nc4c5c6c(sc5ncn4n3)C[C@H](C(C)(C)C)CC6)o2)c(C)c1[N+](=O)[O-] ZINC000002798746 552193379 /nfs/dbraw/zinc/19/33/79/552193379.db2.gz GHTHMHDBFAIEMN-OAHLLOKOSA-N 0 0 505.604 5.520 50 5 KKBARN O=C(N[C@H](CO)[C@@H](OC(=O)c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1Cl ZINC000002800155 552194332 /nfs/dbraw/zinc/19/43/32/552194332.db2.gz BRMFMEULECZNAY-RTWAWAEBSA-N 0 0 558.201 5.897 50 5 KKBARN O=C(N[C@@H](CO)[C@H](OC(=O)c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1Cl ZINC000002800158 552194354 /nfs/dbraw/zinc/19/43/54/552194354.db2.gz BRMFMEULECZNAY-LEWJYISDSA-N 0 0 558.201 5.897 50 5 KKBARN O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)Nc1ccc(Cl)cc1Cl ZINC000002836992 552197654 /nfs/dbraw/zinc/19/76/54/552197654.db2.gz BWBVQFZOLZOZAW-UHFFFAOYSA-N 0 0 500.367 5.880 50 5 KKBARN O=C(Nc1ccccc1O)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O ZINC000002897819 552212316 /nfs/dbraw/zinc/21/23/16/552212316.db2.gz DPRWYLCSQSGEBK-UHFFFAOYSA-N 0 0 511.515 5.505 50 5 KKBARN O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002903453 552212752 /nfs/dbraw/zinc/21/27/52/552212752.db2.gz WUVBCYITLLSXQA-UHFFFAOYSA-N 0 0 513.487 6.247 50 5 KKBARN O=c1oc2ccc3ccccc3c2cc1-c1nnc(Nc2ccc(Oc3ccc4ccccc4c3Cl)c(Cl)c2)s1 ZINC000002956097 552230868 /nfs/dbraw/zinc/23/08/68/552230868.db2.gz BYJNOLWOSXWTCL-UHFFFAOYSA-N 0 0 582.468 9.461 50 5 KKBARN COc1cccc(NC(=O)CSc2nc3cc(C(=O)NCc4ccccc4)ccc3c3nc4ccccc4n32)c1 ZINC000002959493 552233106 /nfs/dbraw/zinc/23/31/06/552233106.db2.gz IAGDYKDJFYLKCT-UHFFFAOYSA-N 0 0 547.640 5.705 50 5 KKBARN CCOc1ccc(NC(=O)CSc2nc3cc(C(=O)NCc4ccccc4)ccc3c3nc4ccccc4n32)cc1 ZINC000002959490 552233133 /nfs/dbraw/zinc/23/31/33/552233133.db2.gz MPUMSKPQTOLQLI-UHFFFAOYSA-N 0 0 561.667 6.095 50 5 KKBARN O=C(NCc1ccccc1)c1ccc2c3nc4ccccc4n3c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc2c1 ZINC000002959524 552233145 /nfs/dbraw/zinc/23/31/45/552233145.db2.gz NWMWVIWPOGUNTG-UHFFFAOYSA-N 0 0 577.069 5.919 50 5 KKBARN COc1ccc(Cn2c(SCC(=O)c3ccccc3)nc3c4cc([N+](=O)[O-])ccc4sc3c2=O)cc1 ZINC000002960355 552233422 /nfs/dbraw/zinc/23/34/22/552233422.db2.gz ZSAHVUPPHZIRSW-UHFFFAOYSA-N 0 0 517.588 5.551 50 5 KKBARN CCOc1ccc(NC(=O)c2c(N)c(C(=O)c3cccc([N+](=O)[O-])c3)sc2Nc2ccccc2C)cc1 ZINC000002962310 552234298 /nfs/dbraw/zinc/23/42/98/552234298.db2.gz SMAHMJFRVSGVIP-UHFFFAOYSA-N 0 0 516.579 6.173 50 5 KKBARN NC(=O)C1CCN(C(=O)c2ccc3c4nc5ccccc5n4c(SCc4ccccc4Cl)nc3c2)CC1 ZINC000002970641 552243726 /nfs/dbraw/zinc/24/37/26/552243726.db2.gz QTNUMZPYEKGKBT-UHFFFAOYSA-N 0 0 530.053 5.319 50 5 KKBARN O=C(CCCn1c(=O)c2ccccc2nc1SCc1cccc([N+](=O)[O-])c1)NCc1cccc(Cl)c1 ZINC000002973388 552244972 /nfs/dbraw/zinc/24/49/72/552244972.db2.gz MBPSYVOMODRMET-UHFFFAOYSA-N 0 0 523.014 5.347 50 5 KKBARN O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1-c1cc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1 ZINC000002973796 552245719 /nfs/dbraw/zinc/24/57/19/552245719.db2.gz IFAVJCDYTHMOGN-UHFFFAOYSA-N 0 0 503.945 7.639 50 5 KKBARN O=C(NC1CCCCC1)c1ccc(Cn2c(=O)c3ccccc3nc2SCc2cccc([N+](=O)[O-])c2)cc1 ZINC000002976455 552249440 /nfs/dbraw/zinc/24/94/40/552249440.db2.gz BFRJBGWCZNQOQE-UHFFFAOYSA-N 0 0 528.634 5.708 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000002987183 552250652 /nfs/dbraw/zinc/25/06/52/552250652.db2.gz PSVIRGMUJMLABA-CBYYHRJHSA-N 0 0 596.086 5.342 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000002996980 552251592 /nfs/dbraw/zinc/25/15/92/552251592.db2.gz SKJYFNQSFMOMFU-QARYAGPDSA-N 0 0 578.046 5.237 50 5 KKBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1c2ccccc2ncc1-c1cnc2ccccc2c1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003001565 552252003 /nfs/dbraw/zinc/25/20/03/552252003.db2.gz BVNNJPFJRAQGSC-UHFFFAOYSA-N 0 0 584.548 6.771 50 5 KKBARN COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cc1[N+](=O)[O-] ZINC000003001684 552252295 /nfs/dbraw/zinc/25/22/95/552252295.db2.gz USJJECIXLFSOSP-UHFFFAOYSA-N 0 0 515.263 5.269 50 5 KKBARN COc1ccccc1OC[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000003006426 552252901 /nfs/dbraw/zinc/25/29/01/552252901.db2.gz BZVAJOWOSXKVCK-OAQYLSRUSA-N 0 0 512.946 5.093 50 5 KKBARN COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1 ZINC000003006585 552253324 /nfs/dbraw/zinc/25/33/24/552253324.db2.gz IIZUOJSVEONZCO-QHCPKHFHSA-N 0 0 512.946 5.093 50 5 KKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(Br)cc1)CC2 ZINC000003006711 552253584 /nfs/dbraw/zinc/25/35/84/552253584.db2.gz QSGZITLKDGLQQI-JOCHJYFZSA-N 0 0 527.371 5.193 50 5 KKBARN CCOC(=O)c1sc2nc(SCc3cccc([N+](=O)[O-])c3)n(Cc3ccccc3Cl)c(=O)c2c1C ZINC000003010873 552257850 /nfs/dbraw/zinc/25/78/50/552257850.db2.gz UXVYWALJCAMJEW-UHFFFAOYSA-N 0 0 530.027 5.845 50 5 KKBARN Cc1c(NC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2[S@]3=O)cccc1[N+](=O)[O-] ZINC000003065850 552284582 /nfs/dbraw/zinc/28/45/82/552284582.db2.gz YGGSXMYABQUAJW-LHEWISCISA-N 0 0 546.004 6.136 50 5 KKBARN O=[N+]([O-])c1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1CS(=O)(=O)c1ccc(Cl)cc1 ZINC000003105511 552288679 /nfs/dbraw/zinc/28/86/79/552288679.db2.gz DLQMRAPSDQPFIM-UHFFFAOYSA-N 0 0 505.404 6.666 50 5 KKBARN Cc1cccc(N(C(=O)c2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)c2ccc3ccccc3c2)c1 ZINC000003117283 552290642 /nfs/dbraw/zinc/29/06/42/552290642.db2.gz WSPHMBICLSBTBI-UHFFFAOYSA-N 0 0 527.536 6.836 50 5 KKBARN Cc1ccccc1N(CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1C)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003129933 552292107 /nfs/dbraw/zinc/29/21/07/552292107.db2.gz SEBCWOZEPIPWTL-UHFFFAOYSA-N 0 0 538.560 6.114 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3c(C)n(-c4ccccc4)nc3-c3ccccc3)cc([N+](=O)[O-])c2)cc1 ZINC000003142667 552294871 /nfs/dbraw/zinc/29/48/71/552294871.db2.gz VPMJUAGRICJEAB-UHFFFAOYSA-N 0 0 534.572 7.199 50 5 KKBARN O=C(Nc1ccc(NC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000003142883 552295351 /nfs/dbraw/zinc/29/53/51/552295351.db2.gz CAIAHTRNZWYVIR-UHFFFAOYSA-N 0 0 590.548 7.592 50 5 KKBARN O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)c1 ZINC000003142892 552295370 /nfs/dbraw/zinc/29/53/70/552295370.db2.gz OVKWOAKHVZRLIR-UHFFFAOYSA-N 0 0 513.893 6.093 50 5 KKBARN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(Sc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)cc1 ZINC000003143007 552295452 /nfs/dbraw/zinc/29/54/52/552295452.db2.gz MVAQNSMOOFERMQ-UHFFFAOYSA-N 0 0 566.507 5.255 50 5 KKBARN CCOC(=O)c1c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003142919 552295477 /nfs/dbraw/zinc/29/54/77/552295477.db2.gz XFFFVCAPOKETSG-UHFFFAOYSA-N 0 0 534.506 5.399 50 5 KKBARN Cc1ccc2nc(-c3ccc4c(c3)C(=O)N(c3ccc(Sc5ccc([N+](=O)[O-])cc5)cc3)C4=O)oc(=O)c2c1 ZINC000003143026 552295761 /nfs/dbraw/zinc/29/57/61/552295761.db2.gz WEISMYQKKAOICY-UHFFFAOYSA-N 0 0 535.537 6.023 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl ZINC000003148825 552297514 /nfs/dbraw/zinc/29/75/14/552297514.db2.gz UAAMHMAFFRDURS-OAHLLOKOSA-N 0 0 546.647 5.323 50 5 KKBARN Brc1cc(Br)c2ccc3c(Br)cc(Br)c4ccc1c2c43 ZINC000003156905 552297669 /nfs/dbraw/zinc/29/76/69/552297669.db2.gz ZKBKRTZIYOKNRG-UHFFFAOYSA-N 0 0 517.840 7.634 50 5 KKBARN Cc1c(OC(=O)c2cccc([N+](=O)[O-])c2)ccc2c(=O)c(Oc3ccc([N+](=O)[O-])cc3)c(C(F)(F)F)oc12 ZINC000003168814 552298833 /nfs/dbraw/zinc/29/88/33/552298833.db2.gz LKCKZMBXPIVEFH-UHFFFAOYSA-N 0 0 530.367 5.948 50 5 KKBARN COc1ccccc1C(=O)OC(c1ccc(NSc2ccccc2[N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F ZINC000003170200 552299002 /nfs/dbraw/zinc/29/90/02/552299002.db2.gz AEJHANVSQLDMMS-UHFFFAOYSA-N 0 0 546.445 6.900 50 5 KKBARN COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2ccc([N+](=O)[O-])o2)cc1 ZINC000003200268 552304059 /nfs/dbraw/zinc/30/40/59/552304059.db2.gz JRCPJVMCFGUVGO-HHHXNRCGSA-N 0 0 545.559 6.486 50 5 KKBARN COc1ccc(CCn2c(C)nc3c(c4nc5ccccc5nc4n3Cc3cccc(Cl)c3)c2=O)cc1 ZINC000003211937 552305475 /nfs/dbraw/zinc/30/54/75/552305475.db2.gz NDJHKULNYNQCHW-UHFFFAOYSA-N 0 0 509.997 5.556 50 5 KKBARN Cc1cc(C)cc(NC(=O)[C@H](OC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c2ccccc2)c1 ZINC000003224387 552312030 /nfs/dbraw/zinc/31/20/30/552312030.db2.gz QPLUUZJJUCHHKQ-HSZRJFAPSA-N 0 0 517.567 5.028 50 5 KKBARN CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c(Cl)cc1Cl ZINC000003229520 552314777 /nfs/dbraw/zinc/31/47/77/552314777.db2.gz NFCBJAWFSCPKAX-UHFFFAOYSA-N 0 0 551.433 5.979 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(Oc3ccccc3)c2)c(=O)n1Cc1ccccc1 ZINC000003272279 552332345 /nfs/dbraw/zinc/33/23/45/552332345.db2.gz WQMKPKJKXRRBFE-UHFFFAOYSA-N 0 0 509.569 6.433 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc32)n1-c1ccc(Cl)cc1 ZINC000003285834 552337440 /nfs/dbraw/zinc/33/74/40/552337440.db2.gz LMVUISFHQOKUPZ-UHFFFAOYSA-N 0 0 534.985 5.717 50 5 KKBARN Cc1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1Cl ZINC000003290418 552340406 /nfs/dbraw/zinc/34/04/06/552340406.db2.gz ZCPIPFSGRHCCSO-UHFFFAOYSA-N 0 0 521.740 5.890 50 5 aggregator KKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](Sc1ncc(C(F)(F)F)cc1Cl)c1ccccc1 ZINC000003304936 552348614 /nfs/dbraw/zinc/34/86/14/552348614.db2.gz VUNFFXUJTZIZJT-KRWDZBQOSA-N 0 0 502.301 6.788 50 5 KKBARN CCCc1ccc(-c2nn(-c3ccccc3)c3c2[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)N2C=C(Cl)C=C(Cl)C2=N3)cc1 ZINC000003309707 552350884 /nfs/dbraw/zinc/35/08/84/552350884.db2.gz GNKFKVDVPSJTLG-MUUNZHRXSA-N 0 0 590.898 8.705 50 5 KKBARN COc1cc([C@@H]2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OC(F)F ZINC000003309685 552350914 /nfs/dbraw/zinc/35/09/14/552350914.db2.gz IDANWEMDIXPLAT-HSZRJFAPSA-N 0 0 546.490 5.940 50 5 KKBARN CC(C)C(=O)Nc1sc2c(c1C(=O)O[C@H](C)C(=O)Nc1nc(-c3cccc([N+](=O)[O-])c3)cs1)CCC2 ZINC000003324857 552356826 /nfs/dbraw/zinc/35/68/26/552356826.db2.gz CMHVBHRWLCTVCP-CYBMUJFWSA-N 0 0 528.612 5.047 50 5 KKBARN COc1cc(Cl)c(C)cc1-n1c(=O)c2ccccc2nc1Sc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000003330845 552359295 /nfs/dbraw/zinc/35/92/95/552359295.db2.gz SHLYETVIPCFSMO-UHFFFAOYSA-N 0 0 521.904 6.434 50 5 KKBARN COc1ccc(/C=C2/N=C(SCC(=O)Nc3cccc([N+](=O)[O-])c3)N(c3ccc(OC(F)F)cc3)C2=O)cc1 ZINC000003332223 552359795 /nfs/dbraw/zinc/35/97/95/552359795.db2.gz WADIKRDYAYYVKS-LPYMAVHISA-N 0 0 554.531 5.320 50 5 KKBARN C[C@H](OC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)Nc1ncc(Cl)cc1Cl ZINC000003340985 552362989 /nfs/dbraw/zinc/36/29/89/552362989.db2.gz RVKYVQZHWJMUPA-NSHDSACASA-N 0 0 560.337 6.651 50 5 KKBARN C[C@H](Sc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000003426437 552384719 /nfs/dbraw/zinc/38/47/19/552384719.db2.gz GCAFHMSMIUCLKO-AWEZNQCLSA-N 0 0 541.054 5.676 50 5 KKBARN Cc1ccc(Sc2ccc(C(=O)Nc3nnc(SCc4ccc(Cl)cc4)s3)cc2[N+](=O)[O-])cc1 ZINC000003428710 552385032 /nfs/dbraw/zinc/38/50/32/552385032.db2.gz VNVYKUNRAZRQQV-UHFFFAOYSA-N 0 0 529.068 7.104 50 5 KKBARN O=C(Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1)c1ccccc1[N+](=O)[O-] ZINC000003667475 552409750 /nfs/dbraw/zinc/40/97/50/552409750.db2.gz CDYGBCJYZCUHMN-UHFFFAOYSA-N 0 0 500.399 6.512 50 5 KKBARN CN(c1ccccc1)c1nc(Nc2ccc(Br)cc2)nc(/C=C/c2ccccc2)c1[N+](=O)[O-] ZINC000003880396 552421740 /nfs/dbraw/zinc/42/17/40/552421740.db2.gz KLRHHIALQLPVHL-SFQUDFHCSA-N 0 0 502.372 6.829 50 5 KKBARN O=[N+]([O-])c1ccc2nonc2c1Nc1ccc(Cc2ccc(Nc3c4nonc4ccc3[N+](=O)[O-])cc2)cc1 ZINC000004013423 552425918 /nfs/dbraw/zinc/42/59/18/552425918.db2.gz QYHIFYCXRCTSCM-UHFFFAOYSA-N 0 0 524.453 5.653 50 5 KKBARN O=[N+]([O-])c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1 ZINC000004015895 552427086 /nfs/dbraw/zinc/42/70/86/552427086.db2.gz FGQAUBYZWGQYDS-UHFFFAOYSA-N 0 0 592.607 9.451 50 5 KKBARN O=C(Oc1cccc2c(OC(=O)c3ccc(Br)c([N+](=O)[O-])c3)cccc12)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000004017320 552428370 /nfs/dbraw/zinc/42/83/70/552428370.db2.gz KPIOAWNIBPCJNM-UHFFFAOYSA-N 0 0 616.174 6.620 50 5 KKBARN CC(C)(c1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1)c1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1 ZINC000004017322 552428398 /nfs/dbraw/zinc/42/83/98/552428398.db2.gz UAGPQWZIDUXYNY-UHFFFAOYSA-N 0 0 684.293 7.792 50 5 KKBARN O=C(c1ccc(Oc2cc(Oc3cccc(Cl)c3)cc([N+](=O)[O-])c2)cc1)N1CCN(Cc2ccccc2)CC1 ZINC000004018589 552429753 /nfs/dbraw/zinc/42/97/53/552429753.db2.gz FFDQAICPTXAYQN-UHFFFAOYSA-N 0 0 544.007 6.791 50 5 KKBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1[N+](=O)[O-] ZINC000004089591 552434679 /nfs/dbraw/zinc/43/46/79/552434679.db2.gz ATMKVOAJQLWOHE-UHFFFAOYSA-N 0 0 541.383 5.691 50 5 KKBARN COc1c(Br)cc(Br)cc1/C=C/C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000004089289 552434685 /nfs/dbraw/zinc/43/46/85/552434685.db2.gz CJHXHSMDTFRAKZ-GORDUTHDSA-N 0 0 593.194 5.509 50 5 KKBARN O=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000004125296 552442158 /nfs/dbraw/zinc/44/21/58/552442158.db2.gz YCUNVNYGMPRFAX-UHFFFAOYSA-N 0 0 529.424 6.114 50 5 KKBARN O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000004125327 552442186 /nfs/dbraw/zinc/44/21/86/552442186.db2.gz LUSPSCNZJHDXMX-FMIVXFBMSA-N 0 0 555.462 6.514 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCCN1C(=O)c2cccc3cccc(c32)C1=O)c1cccc2ccccc21 ZINC000004256946 552453077 /nfs/dbraw/zinc/45/30/77/552453077.db2.gz FFNZLXDTFLAGQA-UHFFFAOYSA-N 0 0 529.552 6.234 50 5 KKBARN CCC(=O)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004418633 552459757 /nfs/dbraw/zinc/45/97/57/552459757.db2.gz AJTDYJKHUMMPPU-QHCPKHFHSA-N 0 0 545.393 5.954 50 5 KKBARN CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](C)c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004534083 552463900 /nfs/dbraw/zinc/46/39/00/552463900.db2.gz LIKGQASPYMHUMB-JTPUQHSZSA-N 0 0 513.675 8.362 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1 ZINC000004994264 552491420 /nfs/dbraw/zinc/49/14/20/552491420.db2.gz DLNWUEMMWHLGPT-UHFFFAOYSA-N 0 0 564.146 5.533 50 5 KKBARN CC(=O)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006014808 552518757 /nfs/dbraw/zinc/51/87/57/552518757.db2.gz JLUALTVFLLOANS-HSZRJFAPSA-N 0 0 531.366 5.563 50 5 biogenic,in-vitro KKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccc(C)cc1Br ZINC000006016936 552519889 /nfs/dbraw/zinc/51/98/89/552519889.db2.gz FXDGMMIMOIWPDR-UHFFFAOYSA-N 0 0 527.400 5.744 50 5 KKBARN Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc3c(c2)nc2c4ccccc4c(-c4ccc(Cl)cc4)nn32)cc1 ZINC000006023838 552520672 /nfs/dbraw/zinc/52/06/72/552520672.db2.gz ZYNMXSZIJVMYNM-IBGZPJMESA-N 0 0 570.074 5.970 50 5 KKBARN COc1ccc(Nc2cc([N+](=O)[O-])c(Nc3ccc(OC)cc3)c([N+](=O)[O-])c2C(=O)N2CC(=O)Nc3ccccc32)cc1 ZINC000006136730 552542634 /nfs/dbraw/zinc/54/26/34/552542634.db2.gz AJMALWIRNGNDNV-UHFFFAOYSA-N 0 0 584.545 5.606 50 5 KKBARN COc1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)c([N+](=O)[O-])c1 ZINC000006164027 552556081 /nfs/dbraw/zinc/55/60/81/552556081.db2.gz UJIVCWIHDSLBMT-LJQANCHMSA-N 0 0 593.203 5.020 50 5 KKBARN COc1ccc(NC(=O)c2c(N)c(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)sc2Nc2ccccc2F)cc1Cl ZINC000006304314 552580698 /nfs/dbraw/zinc/58/06/98/552580698.db2.gz QMAKBCJREMZQDB-QHCPKHFHSA-N 0 0 586.001 5.441 50 5 KKBARN c1cc2nc1c(-c1cccnc1)c1ccc([nH]1)c(-c1cccnc1)c1ccc(n1)c(-c1cccnc1)c1ccc([nH]1)c2-c1cccnc1 ZINC000006445286 552587657 /nfs/dbraw/zinc/58/76/57/552587657.db2.gz GZKPUYJFADMBGO-UHFFFAOYSA-N 0 0 618.704 9.118 50 5 biogenic KKBARN O=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000006445263 552587670 /nfs/dbraw/zinc/58/76/70/552587670.db2.gz GJTRLVKBFPJOKI-UHFFFAOYSA-N 0 0 526.456 5.824 50 5 KKBARN COc1ccc(C2=NN(c3nc4ccc(Cl)cc4c(-c4ccccc4)n3)[C@H](c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000006924900 552979875 /nfs/dbraw/zinc/97/98/75/552979875.db2.gz BEGPHWVBNVKZPI-NDEPHWFRSA-N 0 0 535.991 7.223 50 5 KKBARN COc1ccc(C2=NN(c3nc4ccc(Cl)cc4c(-c4ccccc4)n3)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000006924936 552979889 /nfs/dbraw/zinc/97/98/89/552979889.db2.gz BEGPHWVBNVKZPI-MUUNZHRXSA-N 0 0 535.991 7.223 50 5 KKBARN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C)=CCCC1(C)C ZINC000008219946 552985010 /nfs/dbraw/zinc/98/50/10/552985010.db2.gz ANVAOWXLWRTKGA-QTRZAOAUSA-N 0 0 536.888 12.462 50 5 endogenous,in-man KKBARN COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000008384412 552989335 /nfs/dbraw/zinc/98/93/35/552989335.db2.gz NEFTVVNLURUYBR-UHFFFAOYSA-N 0 0 598.530 5.464 50 5 KKBARN COc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000008384581 552989680 /nfs/dbraw/zinc/98/96/80/552989680.db2.gz PCUFTAOYONUMOB-UHFFFAOYSA-N 0 0 577.684 6.038 50 5 KKBARN O=c1c2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2nc(N2CCCC2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000008398397 552998893 /nfs/dbraw/zinc/99/88/93/552998893.db2.gz QFXIXUZPBTWCMH-UHFFFAOYSA-N 0 0 546.612 6.233 50 5 KKBARN CC1=NN(c2ccc(C)cc2)C(=O)[C@]12C(c1ccc([N+](=O)[O-])cc1)[C@@]21C(C)=NN(c2ccc(C)cc2)C1=O ZINC000008398354 552998924 /nfs/dbraw/zinc/99/89/24/552998924.db2.gz COQYXQQDYVMWJJ-FQLXRVMXSA-N 0 0 507.550 5.127 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F ZINC000008399622 553001576 /nfs/dbraw/zinc/00/15/76/553001576.db2.gz MUKBOSDASHUHSM-DHIUTWEWSA-N 0 0 681.263 8.021 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F ZINC000008399619 553001611 /nfs/dbraw/zinc/00/16/11/553001611.db2.gz MUKBOSDASHUHSM-XZOQPEGZSA-N 0 0 681.263 8.021 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F ZINC000008399629 553001641 /nfs/dbraw/zinc/00/16/41/553001641.db2.gz MUKBOSDASHUHSM-PKTZIBPZSA-N 0 0 681.263 8.021 50 5 KKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000008404429 553006899 /nfs/dbraw/zinc/00/68/99/553006899.db2.gz HYCDMTVFCKTZKD-RUZDIDTESA-N 0 0 533.451 7.453 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12 ZINC000008407539 553008568 /nfs/dbraw/zinc/00/85/68/553008568.db2.gz VIWSIZIZEWGACL-LJAQVGFWSA-N 0 0 523.639 6.900 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3c4ccccc4cc4ccccc43)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000008426046 553017443 /nfs/dbraw/zinc/01/74/43/553017443.db2.gz NJIYOIZMWBAETB-ASUJOLEISA-N 0 0 546.692 6.228 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3c4ccccc4cc4ccccc43)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000008426050 553017507 /nfs/dbraw/zinc/01/75/07/553017507.db2.gz NJIYOIZMWBAETB-OGMUYLFESA-N 0 0 546.692 6.228 50 5 KKBARN O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2c2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000008426146 553017834 /nfs/dbraw/zinc/01/78/34/553017834.db2.gz MQLLPVIAZSUWJJ-GDNVMHJUSA-N 0 0 637.442 5.538 50 5 KKBARN COc1cc(/C=c2\sc3nc4c(cc(C)cc4C)n3c2=O)ccc1Oc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000008426321 553018121 /nfs/dbraw/zinc/01/81/21/553018121.db2.gz LQKCHFLELHBXRZ-JJFYIABZSA-N 0 0 541.507 5.802 50 5 KKBARN Cc1cccc(Oc2cc(NC(=O)c3cc(I)cc(I)c3I)cc([N+](=O)[O-])c2)c1 ZINC000008427364 553019817 /nfs/dbraw/zinc/01/98/17/553019817.db2.gz KWAIIYICHPUBBG-UHFFFAOYSA-N 0 0 726.046 6.762 50 5 KKBARN CC(=O)Nc1ccc(Oc2cc(NC(=O)c3cc(I)cc(I)c3I)cc([N+](=O)[O-])c2)cc1 ZINC000008427367 553019843 /nfs/dbraw/zinc/01/98/43/553019843.db2.gz SSCVFWBLFRUMRB-UHFFFAOYSA-N 0 0 769.071 6.412 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Cl)cc2-c2ccccc2)cc([N+](=O)[O-])c1)c1cnn2c1nc(-c1ccc(Br)cc1)cc2C(F)(F)F ZINC000008431456 553023225 /nfs/dbraw/zinc/02/32/25/553023225.db2.gz GBAMSVKBWHWUQR-UHFFFAOYSA-N 0 0 708.878 9.451 50 5 KKBARN CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000008431924 553024671 /nfs/dbraw/zinc/02/46/71/553024671.db2.gz LQJBEXOGOJJWMV-MTJSOVHGSA-N 0 0 604.784 6.175 50 5 KKBARN COc1ccc(N2C(=O)c3cc(I)ccc3N[C@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000008432165 553025390 /nfs/dbraw/zinc/02/53/90/553025390.db2.gz HGYNTTBFWICFSI-XMMPIXPASA-N 0 0 567.339 6.239 50 5 KKBARN COc1ccc(CSc2nnc3c4c5c(sc4n4c(SCc6ccc(OC)cc6)nnc4n23)C[C@@H](C)CC5)cc1 ZINC000008432396 553026043 /nfs/dbraw/zinc/02/60/43/553026043.db2.gz ARQAWDFEMGZFEC-KRWDZBQOSA-N 0 0 588.784 6.713 50 5 KKBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000008435256 553030157 /nfs/dbraw/zinc/03/01/57/553030157.db2.gz OAOHNDIDMRRVRT-UHFFFAOYSA-N 0 0 744.764 5.171 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(Cl)c([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000008437464 553031708 /nfs/dbraw/zinc/03/17/08/553031708.db2.gz DZKLALZBEYYUJL-OINADKTASA-N 0 0 602.427 5.412 50 5 KKBARN COc1ccc(-c2csc(N3N=C(c4cc(C)ccc4C)C[C@H]3c3cccc([N+](=O)[O-])c3)n2)cc1F ZINC000008442592 553044233 /nfs/dbraw/zinc/04/42/33/553044233.db2.gz QDRGMPQEBMCKMS-VWLOTQADSA-N 0 0 502.571 6.839 50 5 KKBARN CC(C)[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 ZINC000008449509 553057279 /nfs/dbraw/zinc/05/72/79/553057279.db2.gz HROWTBLKVBYFHV-HENCCVJXSA-N 0 0 696.348 5.251 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cnn4c3N[C@@H](c3ccc(Br)cc3)C[C@H]4C(F)(F)F)cc([N+](=O)[O-])c2)cc1 ZINC000008454770 553069861 /nfs/dbraw/zinc/06/98/61/553069861.db2.gz NTQKTWWDRZBYKG-RPBOFIJWSA-N 0 0 646.420 7.657 50 5 KKBARN COc1ccc(-n2c(/C=C/c3cc(OC)c(OC)cc3OC)nc3cc4ccccc4cc3c2=O)cc1Cl ZINC000008583173 553078937 /nfs/dbraw/zinc/07/89/37/553078937.db2.gz IAIVSPSCEMTJTB-FMIVXFBMSA-N 0 0 528.992 6.397 50 5 KKBARN O=C(c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1 ZINC000008618022 553102735 /nfs/dbraw/zinc/10/27/35/553102735.db2.gz RKVMCNBMECQZCG-UHFFFAOYSA-N 0 0 536.968 7.114 50 5 KKBARN Cc1cc(-c2nnc(CSc3nnc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)s3)o2)ccc1[N+](=O)[O-] ZINC000008647774 553106461 /nfs/dbraw/zinc/10/64/61/553106461.db2.gz FIUXTEJUVIIUIY-UHFFFAOYSA-N 0 0 590.487 6.387 50 5 KKBARN Cc1oc2cc(OC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc([N+](=O)[O-])cc1 ZINC000008691497 553117622 /nfs/dbraw/zinc/11/76/22/553117622.db2.gz FLXKCXNYAWIORB-OAQYLSRUSA-N 0 0 510.543 5.521 50 5 KKBARN CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(C)c(-c1ccc([N+](=O)[O-])cc1)c2=O ZINC000008691500 553117683 /nfs/dbraw/zinc/11/76/83/553117683.db2.gz UNJSUMXTMBCDEV-NPMXOYFQSA-N 0 0 510.543 5.521 50 5 aggregator KKBARN COc1ccc(NC(=O)CSc2nnc3c4sc5nc(CC(C)C)c6c(c5c4ncn23)CCC6)cc1 ZINC000008741254 553132770 /nfs/dbraw/zinc/13/27/70/553132770.db2.gz AWVLWKLNBYIFNA-UHFFFAOYSA-N 0 0 518.668 5.314 50 5 KKBARN Cc1ccc2[nH]c3c(cc(NCCN4CCc5ccccc5C4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000008744419 553134226 /nfs/dbraw/zinc/13/42/26/553134226.db2.gz LMZJMSBHEVNLRS-UHFFFAOYSA-N 0 0 501.586 5.720 50 5 KKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc21 ZINC000008765792 553138423 /nfs/dbraw/zinc/13/84/23/553138423.db2.gz BLIDKTIWYKFVMF-UHFFFAOYSA-N 0 0 512.927 5.541 50 5 KKBARN CCc1ccc(S(=O)(=O)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 ZINC000008765790 553138459 /nfs/dbraw/zinc/13/84/59/553138459.db2.gz KPAZJBOLHWHZHL-UHFFFAOYSA-N 0 0 506.536 5.450 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000008817188 553152553 /nfs/dbraw/zinc/15/25/53/553152553.db2.gz VFZVMUCGIXNKEJ-UHFFFAOYSA-N 0 0 501.731 5.575 50 5 KKBARN O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 ZINC000008817878 553153131 /nfs/dbraw/zinc/15/31/31/553153131.db2.gz CIGZSWRGFPJOML-XBXARRHUSA-N 0 0 501.370 5.469 50 5 KKBARN C[C@@H](CCc1ccccc1)Nc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-] ZINC000008818264 553153356 /nfs/dbraw/zinc/15/33/56/553153356.db2.gz WGQYOEKOSSUXDG-FQEVSTJZSA-N 0 0 529.062 5.192 50 5 KKBARN CCOC(=O)C[C@H](NC(=O)CCCc1cn(Cc2ccccc2)c2ccccc12)c1cccc([N+](=O)[O-])c1 ZINC000008846741 553166620 /nfs/dbraw/zinc/16/66/20/553166620.db2.gz GBWCEQSXJCVABS-MHZLTWQESA-N 0 0 513.594 5.731 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3Cl)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000008916681 553186787 /nfs/dbraw/zinc/18/67/87/553186787.db2.gz SNLWAWBBHVMWOO-YRVHBARZSA-N 0 0 525.436 6.437 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3cccc(F)c3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000008984573 553196417 /nfs/dbraw/zinc/19/64/17/553196417.db2.gz ZJGZIICLBHTMIW-HWWKNPRSSA-N 0 0 506.622 5.713 50 5 KKBARN CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000008995753 553197135 /nfs/dbraw/zinc/19/71/35/553197135.db2.gz QWRMCQVLUFYZSZ-FQEVSTJZSA-N 0 0 509.942 5.696 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 ZINC000009008470 553198816 /nfs/dbraw/zinc/19/88/16/553198816.db2.gz KOVIPTXHAGFOFG-VWLOTQADSA-N 0 0 503.971 5.838 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1 ZINC000009045458 553203553 /nfs/dbraw/zinc/20/35/53/553203553.db2.gz UYLMYQFDWWXYKM-LJAQVGFWSA-N 0 0 519.586 6.134 50 5 KKBARN COc1ccc(C2=NN(c3nc4ccc(C)cc4c(-c4ccccc4)n3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000009046264 553203824 /nfs/dbraw/zinc/20/38/24/553203824.db2.gz RPUNYOUAMBAMGQ-LJAQVGFWSA-N 0 0 515.573 6.878 50 5 KKBARN COc1ccc(CCn2cc(OC(=O)C(C)C)c3c4nc5ccccc5n4c(C(C)C)nc32)cc1OC ZINC000009124280 553212857 /nfs/dbraw/zinc/21/28/57/553212857.db2.gz FXDJOWVGQPXUGD-UHFFFAOYSA-N 0 0 500.599 5.782 50 5 KKBARN Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000009201563 553219913 /nfs/dbraw/zinc/21/99/13/553219913.db2.gz VWYJQAHYTJNNRX-UHFFFAOYSA-N 0 0 505.324 5.921 50 5 KKBARN Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3[C@H]2c2cccc(OCc3ccccc3)c2)no1 ZINC000009449081 553265698 /nfs/dbraw/zinc/26/56/98/553265698.db2.gz LWTDVDJCEYGYNM-MUUNZHRXSA-N 0 0 514.537 6.571 50 5 KKBARN CC(=O)N1CCc2c(sc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])c2-c2nc3ccccc3s2)C1 ZINC000009639621 553292821 /nfs/dbraw/zinc/29/28/21/553292821.db2.gz YMZGWTBDASYBLI-UHFFFAOYSA-N 0 0 513.000 5.743 50 5 KKBARN CCCc1ccc(OCCNC(=O)c2cc(C(=O)NCCOc3ccc(CCC)cc3)cc([N+](=O)[O-])c2)cc1 ZINC000009720396 553300491 /nfs/dbraw/zinc/30/04/91/553300491.db2.gz OSEOXRYJLMRPJG-UHFFFAOYSA-N 0 0 533.625 5.117 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1SCc1ccco1 ZINC000009720477 553300733 /nfs/dbraw/zinc/30/07/33/553300733.db2.gz VDQZELCCFBXAOJ-UHFFFAOYSA-N 0 0 509.609 5.144 50 5 KKBARN COc1cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[C@@H](C)C4)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000010058997 553327123 /nfs/dbraw/zinc/32/71/23/553327123.db2.gz CGGNDXJKOYZCAB-IPQOISQHSA-N 0 0 510.528 5.919 50 5 KKBARN CCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c1csc2NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000011757971 553341523 /nfs/dbraw/zinc/34/15/23/553341523.db2.gz LKTOQBLZBPWLJX-UHFFFAOYSA-N 0 0 546.483 5.112 50 5 KKBARN O=C(Oc1ccccc1)Oc1ccc(N(C(=O)Oc2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000011852735 553345462 /nfs/dbraw/zinc/34/54/62/553345462.db2.gz ZOOQUIWGOYIPLU-UHFFFAOYSA-N 0 0 534.502 5.567 50 5 KKBARN Cc1c(OC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)ccc2c3ccccc3c(=O)oc12 ZINC000011865704 553346737 /nfs/dbraw/zinc/34/67/37/553346737.db2.gz AAOBESHAFUCDSA-SANMLTNESA-N 0 0 507.542 5.698 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 ZINC000012374638 553360890 /nfs/dbraw/zinc/36/08/90/553360890.db2.gz SQOPFQQLRVUPGT-MEYXOBLXSA-N 0 0 511.941 5.705 50 5 KKBARN Cc1cc(C)c2c(n1)sc(C(=O)N(C)c1ccccc1)c2NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000012446492 553366561 /nfs/dbraw/zinc/36/65/61/553366561.db2.gz UOWKOYNZHWBHFO-UHFFFAOYSA-N 0 0 505.512 5.258 50 5 KKBARN COc1ccc2[nH]c3c(c2c1)CCN(S(=O)(=O)c1ccc(C)cc1)[C@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012461835 553367041 /nfs/dbraw/zinc/36/70/41/553367041.db2.gz FNLGRKJGNSNLJU-VWLOTQADSA-N 0 0 511.987 5.383 50 5 KKBARN Cc1cccc(C(=O)Nc2ccc3c(c2)nc(-c2ccccc2)c2cc(NC(=O)c4cccc(C)c4)ccc32)c1 ZINC000012462745 553367287 /nfs/dbraw/zinc/36/72/87/553367287.db2.gz VNJMNBQPEZYACH-UHFFFAOYSA-N 0 0 521.620 8.176 50 5 KKBARN CCN(CC)[P@@]1(=Nc2ccc([N+](=O)[O-])cc2)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1c1ccccc1 ZINC000012492330 553381275 /nfs/dbraw/zinc/38/12/75/553381275.db2.gz NVPCWZGJXRJMBI-RIJRSDBYSA-N 0 0 528.597 7.745 50 5 KKBARN CCn1c2ccccc2c2cc([P@](=Nc3ccc([N+](=O)[O-])cc3)(Oc3ccccc3)C(C)(C)C)ccc21 ZINC000012524611 553383517 /nfs/dbraw/zinc/38/35/17/553383517.db2.gz XFPKMEBGZYEZBL-QNGWXLTQSA-N 0 0 511.562 8.673 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 ZINC000012524407 553383571 /nfs/dbraw/zinc/38/35/71/553383571.db2.gz DMPUUBXDPAHJAF-SENKWDKBSA-N 0 0 502.527 5.054 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 ZINC000012524403 553383574 /nfs/dbraw/zinc/38/35/74/553383574.db2.gz HXVRMIWYMBDCEM-OQMCZVHSSA-N 0 0 522.605 5.868 50 5 KKBARN COc1cccc(-n2c(=O)c3ccccc3nc2S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000012619914 553403370 /nfs/dbraw/zinc/40/33/70/553403370.db2.gz BYPFIBZGRFBHBW-AWEZNQCLSA-N 0 0 510.959 5.075 50 5 KKBARN Cc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000012659727 553411448 /nfs/dbraw/zinc/41/14/48/553411448.db2.gz OUJFSSPHEXFVAT-SFHVURJKSA-N 0 0 514.003 5.038 50 5 KKBARN O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000012660917 553411889 /nfs/dbraw/zinc/41/18/89/553411889.db2.gz SGHQMMHAZLYBER-UHFFFAOYSA-N 0 0 501.442 5.686 50 5 KKBARN COc1ccc2c3ccc(OC(=O)C4CCC(CNC(=O)OCc5ccccc5)CC4)c(C)c3oc(=O)c2c1 ZINC000012868409 553423878 /nfs/dbraw/zinc/42/38/78/553423878.db2.gz RPHWOTQBPAYVQB-UHFFFAOYSA-N 0 0 529.589 5.901 50 5 biogenic KKBARN O=c1c(-c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)no2)cc(Cl)cn1Cc1ccc(Cl)cc1Cl ZINC000012956571 553429767 /nfs/dbraw/zinc/42/97/67/553429767.db2.gz CKCCGEHVYLUMIK-UHFFFAOYSA-N 0 0 512.136 6.135 50 5 KKBARN COc1cc(NC(=O)CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)c(C)cc1[N+](=O)[O-] ZINC000013098442 553447214 /nfs/dbraw/zinc/44/72/14/553447214.db2.gz ORKJCIOSYLHLNE-UHFFFAOYSA-N 0 0 515.495 5.136 50 5 KKBARN COc1cc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000013108927 553448077 /nfs/dbraw/zinc/44/80/77/553448077.db2.gz MARTYGGTOPTDRJ-UHFFFAOYSA-N 0 0 511.339 5.358 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000013302053 553457892 /nfs/dbraw/zinc/45/78/92/553457892.db2.gz WTCSQFIIUQPWLP-IOGDKGLISA-N 0 0 507.924 6.963 50 5 KKBARN CCCc1nc2ccccc2c(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1CC ZINC000013526680 553469174 /nfs/dbraw/zinc/46/91/74/553469174.db2.gz FIGPWODBTGQBNB-CQSZACIVSA-N 0 0 503.477 5.861 50 5 KKBARN CCCc1nc2ccccc2c(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1CC ZINC000013526676 553469180 /nfs/dbraw/zinc/46/91/80/553469180.db2.gz FIGPWODBTGQBNB-AWEZNQCLSA-N 0 0 503.477 5.861 50 5 KKBARN CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)c5ccc([N+](=O)[O-])cc5)nnc4c23)CO1 ZINC000013555887 553471163 /nfs/dbraw/zinc/47/11/63/553471163.db2.gz ROOMVTFEJZPEKB-QFIPXVFZSA-N 0 0 515.642 5.186 50 5 KKBARN Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3[C@@H]2c2ccc(OCc3ccccc3)cc2)no1 ZINC000013571657 553473946 /nfs/dbraw/zinc/47/39/46/553473946.db2.gz FYLWCYZMNNUARW-NDEPHWFRSA-N 0 0 514.537 6.571 50 5 KKBARN O=c1n(Cc2c(F)cccc2Cl)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2n1Cc1c(F)cccc1Cl ZINC000013590708 553476802 /nfs/dbraw/zinc/47/68/02/553476802.db2.gz OKAYQRUFLGCCDJ-UHFFFAOYSA-N 0 0 509.252 5.301 50 5 KKBARN CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 ZINC000013659029 553480687 /nfs/dbraw/zinc/48/06/87/553480687.db2.gz YYCAFJKPHLQRLU-AREMUKBSSA-N 0 0 501.568 5.469 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccccc1 ZINC000013770164 553489347 /nfs/dbraw/zinc/48/93/47/553489347.db2.gz DWUDWRLVTZJRNQ-UBFVSLLYSA-N 0 0 515.909 5.559 50 5 KKBARN O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013898241 553495091 /nfs/dbraw/zinc/49/50/91/553495091.db2.gz UFBMPHOSIYFAJT-OJOFMDDYSA-N 0 0 516.941 6.593 50 5 KKBARN COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c3ccccc3n2)cc1 ZINC000014356430 553511979 /nfs/dbraw/zinc/51/19/79/553511979.db2.gz BRDJAGIXDFXASY-HNNXBMFYSA-N 0 0 505.914 5.656 50 5 KKBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1c2ccccc2nc2c1CCC/C2=C\c1ccco1 ZINC000014357026 553512148 /nfs/dbraw/zinc/51/21/48/553512148.db2.gz DXAAWPATHJRMLE-HEHNFIMWSA-N 0 0 513.549 7.321 50 5 KKBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 ZINC000015906542 553540484 /nfs/dbraw/zinc/54/04/84/553540484.db2.gz FOJYMTBFVIMQLD-ZAEANXJYSA-N 0 0 518.476 6.218 50 5 KKBARN COc1ccc(C2=Nc3ccccc3N(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)[C@H](c3ccccc3)C2)cc1 ZINC000015906601 553540487 /nfs/dbraw/zinc/54/04/87/553540487.db2.gz HYXIPKPUOXVBGC-MHZLTWQESA-N 0 0 511.965 7.169 50 5 KKBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000015906539 553540505 /nfs/dbraw/zinc/54/05/05/553540505.db2.gz FOJYMTBFVIMQLD-BQUXJIQDSA-N 0 0 518.476 6.218 50 5 KKBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000015906541 553540526 /nfs/dbraw/zinc/54/05/26/553540526.db2.gz FOJYMTBFVIMQLD-WRSGHTTQSA-N 0 0 518.476 6.218 50 5 KKBARN CCCCOc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(C(C)=O)cc2)cc1 ZINC000015944897 553543773 /nfs/dbraw/zinc/54/37/73/553543773.db2.gz SUYCSZNFHHCYKF-NLRVBDNBSA-N 0 0 501.539 5.386 50 5 KKBARN CCc1ccc([C@@]2(C)CC(C)(C)N(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)c3ccccc32)cc1 ZINC000016157447 553555636 /nfs/dbraw/zinc/55/56/36/553555636.db2.gz HDPXRNMZAAMTCQ-GDLZYMKVSA-N 0 0 519.066 8.160 50 5 KKBARN CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000016435964 553563841 /nfs/dbraw/zinc/56/38/41/553563841.db2.gz YANHSVMQQDTPBY-UHFFFAOYSA-N 0 0 533.673 6.274 50 5 KKBARN COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000016436001 553563951 /nfs/dbraw/zinc/56/39/51/553563951.db2.gz NJLLPIMHRVNGFZ-UHFFFAOYSA-N 0 0 535.645 5.121 50 5 KKBARN CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000016649173 553570816 /nfs/dbraw/zinc/57/08/16/553570816.db2.gz MIKFDPRQQKVYIM-UHFFFAOYSA-N 0 0 526.637 5.817 50 5 KKBARN CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000070666061 553598013 /nfs/dbraw/zinc/59/80/13/553598013.db2.gz MCSXGHLTXBACQB-BYDIDWEXSA-N 0 0 535.769 9.162 50 5 biogenic KKBARN CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)OC ZINC000070670156 553600616 /nfs/dbraw/zinc/60/06/16/553600616.db2.gz QUHKMDJLJIBVDI-UFZQUDRDSA-N 0 0 574.715 5.237 50 5 biogenic KKBARN O=C1c2n[nH]c(-c3ccc(Br)cc3)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(Cl)cc1 ZINC000020212806 553611727 /nfs/dbraw/zinc/61/17/27/553611727.db2.gz WRBMETWLINAPQY-QFIPXVFZSA-N 0 0 509.747 6.151 50 5 KKBARN COc1ccc(OC)c(-c2csc(-c3c(N)c(C(=O)c4ccc([N+](=O)[O-])cc4)n4ccccc34)n2)c1 ZINC000020441932 553649180 /nfs/dbraw/zinc/64/91/80/553649180.db2.gz MVDJSHJGVXRNFN-UHFFFAOYSA-N 0 0 500.536 5.468 50 5 KKBARN Cn1nccc1C(=O)Nc1sc2c(c1C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)CC[C@H](C(C)(C)C)C2 ZINC000020467889 553657127 /nfs/dbraw/zinc/65/71/27/553657127.db2.gz OWEABGDRISWENJ-ZDUSSCGKSA-N 0 0 516.023 5.699 50 5 KKBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCC2)cc(OC)c1OC ZINC000079189458 553667396 /nfs/dbraw/zinc/66/73/96/553667396.db2.gz TXKQCQYTEXKQIX-UHFFFAOYSA-N 0 0 503.555 5.918 50 5 biogenic KKBARN COc1cc(-c2c3oc4c(ccc(O)c4C)c3nc3c2c(=O)[nH]n3C2CCCCCCC2)cc(OC)c1O ZINC000079482850 553672842 /nfs/dbraw/zinc/67/28/42/553672842.db2.gz XQBKLASENKQWQG-UHFFFAOYSA-N 0 0 517.582 6.726 50 5 KKBARN CCOc1ccc(N2C(=O)/C(=C\C=C\c3ccccc3OC)S(=O)(=O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020662707 553685615 /nfs/dbraw/zinc/68/56/15/553685615.db2.gz QMLISKVJPSXNKD-QNFXJQERSA-N 0 0 520.563 5.060 50 5 KKBARN CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCC(Cc3ccccc3)CC2)cc1 ZINC000020108246 553691143 /nfs/dbraw/zinc/69/11/43/553691143.db2.gz RCNNCAQSTYZETF-LJAQVGFWSA-N 0 0 515.610 6.081 50 5 KKBARN Clc1ccc(-c2c3ccc(n3)c(-c3ccc(Cl)cc3)c3ccc([nH]3)c(-c3ccc(Cl)cc3)c3ccc(n3)c(-c3ccc(Cl)cc3)c3ccc2[nH]3)cc1 ZINC000095550325 553704130 /nfs/dbraw/zinc/70/41/30/553704130.db2.gz KLMHOLCGHWVPMP-UHFFFAOYSA-N 0 0 752.532 14.152 50 5 KKBARN Cc1cccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccccc2)[C@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000020940620 553704672 /nfs/dbraw/zinc/70/46/72/553704672.db2.gz MNIBTCKCENNIBE-RUZDIDTESA-N 0 0 508.538 5.280 50 5 KKBARN COc1ccc(/C=C2/S[C@@]3(SC(c4ccc(Cl)cc4Cl)=NN3c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)C2=O)cc1 ZINC000095725773 553711060 /nfs/dbraw/zinc/71/10/60/553711060.db2.gz HTRYXXDJUDWPNJ-YLKQWKBVSA-N 0 0 635.554 8.258 50 5 KKBARN Cc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C ZINC000095747879 553712648 /nfs/dbraw/zinc/71/26/48/553712648.db2.gz TXGYRXZOYZNSTR-UHFFFAOYSA-N 0 0 736.731 12.488 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1c3ccccc3N=C(N3CCN(c4ccc(F)cc4)CC3)C1=N2 ZINC000096022073 553719351 /nfs/dbraw/zinc/71/93/51/553719351.db2.gz URYRAAZOMGDRHD-YTTGMZPUSA-N 0 0 647.114 7.387 50 5 KKBARN O=[N+]([O-])c1cccc(/C=C2\CCC[C@H]3C2=NN(c2nc(-c4ccc(Br)cc4)cs2)[C@@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000096022665 553722105 /nfs/dbraw/zinc/72/21/05/553722105.db2.gz OLXHDERNBBFXMA-XSHFWOSJSA-N 0 0 616.497 8.190 50 5 KKBARN O=[N+]([O-])c1ccc(/C=C2\CCC[C@@H]3C2=NN(c2nc(-c4ccc(-c5ccccc5)cc4)cs2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000096022667 553722159 /nfs/dbraw/zinc/72/21/59/553722159.db2.gz NRERLGVASAWBHW-HICDAEIYSA-N 0 0 613.699 9.095 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 ZINC000096022821 553722760 /nfs/dbraw/zinc/72/27/60/553722760.db2.gz VPRGRGQLRLNGBU-UCNGGQBMSA-N 0 0 540.834 7.992 50 5 KKBARN Cc1ccc([P@@](=Nc2cc([N+](=O)[O-])ccc2Br)(Oc2cccc3cccnc32)C(C)(C)C)o1 ZINC000096022802 553722788 /nfs/dbraw/zinc/72/27/88/553722788.db2.gz KPOWJJRDTXTEIB-MGBGTMOVSA-N 0 0 528.343 7.758 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1)NCCc1ccccn1 ZINC000096274852 553731936 /nfs/dbraw/zinc/73/19/36/553731936.db2.gz KIWPGUKJEGVCOU-MUUNZHRXSA-N 0 0 522.580 6.013 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1[N+](=O)[O-])NCCc1ccccn1 ZINC000096276890 553733757 /nfs/dbraw/zinc/73/37/57/553733757.db2.gz SBROPXSXVUNHTI-MHZLTWQESA-N 0 0 504.590 5.874 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc([N+](=O)[O-])cc1)NCc1ccncc1 ZINC000096277526 553734410 /nfs/dbraw/zinc/73/44/10/553734410.db2.gz QVMSOGUFHPZZIY-MHZLTWQESA-N 0 0 508.553 5.970 50 5 KKBARN Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)C(C)C)CC4)n3c2)c1 ZINC000096289493 553741360 /nfs/dbraw/zinc/74/13/60/553741360.db2.gz JDPVRKSPMGEMDX-UHFFFAOYSA-N 0 0 511.626 5.494 50 5 KKBARN Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)C5CCC5)CC4)n3c2)c1 ZINC000096289494 553741407 /nfs/dbraw/zinc/74/14/07/553741407.db2.gz LYLQXWCGFCVUTL-UHFFFAOYSA-N 0 0 523.637 5.638 50 5 KKBARN CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)C(C)C)CC4)n3c2)cc1 ZINC000096292292 553745919 /nfs/dbraw/zinc/74/59/19/553745919.db2.gz CODNZDLXWIONNL-UHFFFAOYSA-N 0 0 525.609 5.079 50 5 KKBARN COc1ccc(-c2noc(CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](C)c3ccccc3)n2)cc1OC ZINC000096293256 553746956 /nfs/dbraw/zinc/74/69/56/553746956.db2.gz LYMVMFMKPFPITD-GOSISDBHSA-N 0 0 502.527 5.108 50 5 KKBARN Cc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)N(C(C)C)C2=O)cc1 ZINC000096294278 553747465 /nfs/dbraw/zinc/74/74/65/553747465.db2.gz NZBNZNWNFXPBAY-UHFFFAOYSA-N 0 0 516.579 5.349 50 5 KKBARN CC[C@@H](C)c1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)c3ccccc3Cl)CC2)n1 ZINC000096317105 553749784 /nfs/dbraw/zinc/74/97/84/553749784.db2.gz OXCBDIFWRVUIBM-GOSISDBHSA-N 0 0 508.022 5.413 50 5 KKBARN CCc1nc(C2CC2)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317584 553750503 /nfs/dbraw/zinc/75/05/03/553750503.db2.gz RLTASEPQJYTWOE-UHFFFAOYSA-N 0 0 506.006 5.031 50 5 KKBARN CCc1nc(C(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317933 553751066 /nfs/dbraw/zinc/75/10/66/553751066.db2.gz NYSBICFTEIJRJJ-UHFFFAOYSA-N 0 0 508.022 5.277 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000096400879 553753948 /nfs/dbraw/zinc/75/39/48/553753948.db2.gz WMXYERPACINAMK-PHIZCUIDSA-N 0 0 518.476 6.218 50 5 KKBARN CCc1ccc2oc(-c3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Br)ccc3Cl)nc2c1 ZINC000096594005 553756641 /nfs/dbraw/zinc/75/66/41/553756641.db2.gz DFMOUGHREDRXHG-UHFFFAOYSA-N 0 0 500.736 6.634 50 5 KKBARN Cc1cc([N+](=O)[O-])nn1Cn1nc(-c2ccc(Br)cc2)cc1-c1ccc(Br)cc1 ZINC000097945249 553770845 /nfs/dbraw/zinc/77/08/45/553770845.db2.gz WYNSBCACMMMWLD-UHFFFAOYSA-N 0 0 517.181 5.661 50 5 KKBARN CCCCOc1ccc(-c2cc(C(=O)OCCN(C)c3ccc([N+](=O)[O-])c4nonc43)c3ccccc3n2)cc1 ZINC000097946061 553776510 /nfs/dbraw/zinc/77/65/10/553776510.db2.gz CMJKDMAHQQOJFT-UHFFFAOYSA-N 0 0 541.564 5.818 50 5 KKBARN Cc1c(Cl)ccc2c(C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc(-c3ccccc3)nc12 ZINC000097948117 553791248 /nfs/dbraw/zinc/79/12/48/553791248.db2.gz BXSPPSBUJRDQEX-UHFFFAOYSA-N 0 0 552.970 7.604 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc21)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000097948397 553793646 /nfs/dbraw/zinc/79/36/46/553793646.db2.gz QUIRBVWWFRBYFO-UHFFFAOYSA-N 0 0 566.953 6.722 50 5 KKBARN CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCn2nc(C)c([N+](=O)[O-])c2C)cc1 ZINC000097948723 553795998 /nfs/dbraw/zinc/79/59/98/553795998.db2.gz ORDYVULANLLFIU-DEOSSOPVSA-N 0 0 599.113 5.272 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 ZINC000097948752 553796342 /nfs/dbraw/zinc/79/63/42/553796342.db2.gz BKMHVIQLZFUYSX-FYYLOGMGSA-N 0 0 602.367 7.259 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3ccc(Br)cc3)N4)cc([N+](=O)[O-])c2)cc1 ZINC000097949105 553799306 /nfs/dbraw/zinc/79/93/06/553799306.db2.gz PHBMBQWMQCLGQQ-UKILVPOCSA-N 0 0 646.420 7.657 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 ZINC000097949086 553799337 /nfs/dbraw/zinc/79/93/37/553799337.db2.gz VAVPYYZCKUMCKD-AHWVRZQESA-N 0 0 642.432 7.747 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F ZINC000097949278 553801160 /nfs/dbraw/zinc/80/11/60/553801160.db2.gz YDWSGPVEJKCFPS-SFTDATJTSA-N 0 0 715.708 8.675 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(S1)c1ccccc1C(c1ccc(C)cc1)=NN2c1ccccc1 ZINC000097950973 553806499 /nfs/dbraw/zinc/80/64/99/553806499.db2.gz RZANEAVKQLRIMM-SSEXGKCCSA-N 0 0 533.613 6.442 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(CCC(c3ccc(Br)cc3)=NN2c2ccccc2)S1 ZINC000097951225 553807785 /nfs/dbraw/zinc/80/77/85/553807785.db2.gz ZEYMCSLPTCRGRN-RUZDIDTESA-N 0 0 550.438 6.172 50 5 KKBARN O=C(CSc1nnc(Cc2cccc3ccccc32)n1C1CCCCC1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000025394421 553807843 /nfs/dbraw/zinc/80/78/43/553807843.db2.gz XCFQBZUQMKDCEJ-UHFFFAOYSA-N 0 0 519.602 6.305 50 5 KKBARN CCOC(=O)c1c2cc(OC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)ccc2oc1-c1ccccc1 ZINC000025422303 553808530 /nfs/dbraw/zinc/80/85/30/553808530.db2.gz VWJQRWAOCJNLFU-UHFFFAOYSA-N 0 0 514.534 6.394 50 5 KKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@H](c1cccc(Br)c1)N1c3ccccc3N=C(Cl)C1=N2 ZINC000097951620 553810271 /nfs/dbraw/zinc/81/02/71/553810271.db2.gz IWMZWRSNJHBMFR-QFIPXVFZSA-N 0 0 547.800 6.773 50 5 KKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000025579118 553811486 /nfs/dbraw/zinc/81/14/86/553811486.db2.gz WIJHUSPPBRTQLC-HYBUGGRVSA-N 0 0 510.344 5.617 50 5 KKBARN COc1ccc(-c2cc(-c3ccc(C)cc3)c3c(N)c(C(=O)Nc4ccc([N+](=O)[O-])cc4C)sc3n2)cc1 ZINC000097953949 553820413 /nfs/dbraw/zinc/82/04/13/553820413.db2.gz MTOXMIVJPRTVBL-UHFFFAOYSA-N 0 0 524.602 6.998 50 5 KKBARN CCOC(=O)c1c(/N=c2\oc3ccc4ccccc4c3cc2C(=O)Nc2ccccc2)sc2c1CCCC2 ZINC000027520232 553826617 /nfs/dbraw/zinc/82/66/17/553826617.db2.gz RKJQCZTYNWSPKY-IYOYZZHUSA-N 0 0 522.626 7.188 50 5 KKBARN COc1ccc(Cn2cc(OC(=O)c3ccccc3)c3c4nc5ccccc5n4c(-c4ccccc4)nc32)cc1 ZINC000097954915 553826681 /nfs/dbraw/zinc/82/66/81/553826681.db2.gz ZERPWLLVIPBVEJ-UHFFFAOYSA-N 0 0 524.580 6.780 50 5 KKBARN COc1ccc(Br)c(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(C)cc2)c1 ZINC000027521806 553828131 /nfs/dbraw/zinc/82/81/31/553828131.db2.gz LWFAHOIMWGSHBG-XKZIYDEJSA-N 0 0 510.344 5.084 50 5 KKBARN Cc1ccc(Cl)cc1NC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br ZINC000027521667 553828179 /nfs/dbraw/zinc/82/81/79/553828179.db2.gz DHMSTZPDEFOMHU-CIAFOILYSA-N 0 0 514.763 5.729 50 5 KKBARN COc1ccc(Cl)cc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000027521964 553828389 /nfs/dbraw/zinc/82/83/89/553828389.db2.gz BJBUKYXSTQSTQH-JMIUGGIZSA-N 0 0 504.301 5.459 50 5 KKBARN O=C(Nc1ccccc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000027522055 553828475 /nfs/dbraw/zinc/82/84/75/553828475.db2.gz ROMZHYKLYRARIJ-JAIQZWGSSA-N 0 0 501.282 5.219 50 5 KKBARN COc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000027522253 553828792 /nfs/dbraw/zinc/82/87/92/553828792.db2.gz GDSHDRVVTKQKIT-HAHDFKILSA-N 0 0 507.974 5.964 50 5 KKBARN Cc1ccc2c(c1)c(=O)c1ccccc1n2CC(=O)Nc1cc(Oc2ccc(F)cc2F)cc([N+](=O)[O-])c1 ZINC000027534345 553832626 /nfs/dbraw/zinc/83/26/26/553832626.db2.gz BHEPQDARYIRGMM-UHFFFAOYSA-N 0 0 515.472 6.081 50 5 KKBARN Cc1ccc(C2=Nc3ccccc3N3[C@@H]2O[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000028294673 553841456 /nfs/dbraw/zinc/84/14/56/553841456.db2.gz SMRKYZRESNBWSJ-YTCPBCGMSA-N 0 0 506.518 6.591 50 5 KKBARN O=c1c2ccccc2c(-c2ccc(Cl)cc2)nn1-c1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-] ZINC000097959885 553866760 /nfs/dbraw/zinc/86/67/60/553866760.db2.gz VVTQKGMGMLFLLW-UHFFFAOYSA-N 0 0 620.062 5.264 50 5 KKBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(-c5ccc(Cl)cc5)c5ccccc5c4=O)c3)CC2)cc1 ZINC000097959884 553866827 /nfs/dbraw/zinc/86/68/27/553866827.db2.gz NERYSCIPMLJTAW-UHFFFAOYSA-N 0 0 596.043 5.585 50 5 KKBARN O=c1oc2ccc3ccccc3c2cc1-c1cnc(N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)s1 ZINC000097965227 553904004 /nfs/dbraw/zinc/90/40/04/553904004.db2.gz SQWUQFQPOISLGK-BYHQHNELSA-N 0 0 565.698 8.871 50 5 KKBARN CCOC(=O)c1c2cc(OC)c(Br)cc2n(-c2ccccc2)c1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000097966089 553907009 /nfs/dbraw/zinc/90/70/09/553907009.db2.gz KMZNMJBMSDYLFW-UHFFFAOYSA-N 0 0 593.478 5.809 50 5 KKBARN O=C1/C(=C/c2nc3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)c2ccccc2N1Cc1ccccc1 ZINC000033143543 553911110 /nfs/dbraw/zinc/91/11/10/553911110.db2.gz BORALKOIDNKVKD-XIEYBQDHSA-N 0 0 500.514 5.381 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000033353214 553923811 /nfs/dbraw/zinc/92/38/11/553923811.db2.gz GIXNUKVMKOBVQU-UHFFFAOYSA-N 0 0 540.373 7.617 50 5 KKBARN O=C(Cn1c2ccccc2c(=O)c2cc(Cl)ccc21)Nc1cc(Oc2ccc(F)cc2F)cc([N+](=O)[O-])c1 ZINC000033354315 553929179 /nfs/dbraw/zinc/92/91/79/553929179.db2.gz WBNZKJMSBVHPIF-UHFFFAOYSA-N 0 0 535.890 6.426 50 5 KKBARN O=C(Oc1ccc(C(=O)c2ccccc2)c(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000033354386 553929507 /nfs/dbraw/zinc/92/95/07/553929507.db2.gz AIZRKHUVNYHHNQ-UHFFFAOYSA-N 0 0 670.222 6.697 50 5 KKBARN Cc1ccc(-n2ncc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000033355770 553936973 /nfs/dbraw/zinc/93/69/73/553936973.db2.gz YJWKJIBBCYMQIW-UHFFFAOYSA-N 0 0 574.682 5.166 50 5 KKBARN Cc1cccc(C)c1-n1c2nc(SCc3cccc([N+](=O)[O-])c3)n(-c3ccccc3)c(=O)c2sc1=S ZINC000033356576 553942455 /nfs/dbraw/zinc/94/24/55/553942455.db2.gz YDIIMMYUDZTORV-UHFFFAOYSA-N 0 0 532.672 6.785 50 5 KKBARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000033356632 553943152 /nfs/dbraw/zinc/94/31/52/553943152.db2.gz RSVRIXHXJODCEP-HHHXNRCGSA-N 0 0 653.746 5.646 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)COc4ccccc4)n3-c3ccc([N+](=O)[O-])cc3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000033356666 553943380 /nfs/dbraw/zinc/94/33/80/553943380.db2.gz WOUPRLITGIBUSB-JGCGQSQUSA-N 0 0 691.770 5.658 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F ZINC000033358555 553956613 /nfs/dbraw/zinc/95/66/13/553956613.db2.gz DBKXALWMUYNSQD-RTWAWAEBSA-N 0 0 557.916 7.150 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F ZINC000033358564 553956838 /nfs/dbraw/zinc/95/68/38/553956838.db2.gz MPRBNOGEPWPRBO-IFMALSPDSA-N 0 0 604.010 7.700 50 5 KKBARN CC[C@H](C)CN(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000033379576 553957794 /nfs/dbraw/zinc/95/77/94/553957794.db2.gz KLXPJJMFBCREAN-OEHGHSTBSA-N 0 0 519.667 6.082 50 5 KKBARN O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000097971241 553961584 /nfs/dbraw/zinc/96/15/84/553961584.db2.gz KVXLJZCGSZZNQV-SPELTNJGSA-N 0 0 562.582 6.858 50 5 KKBARN O=c1oc2ccc(Br)cc2cc1-c1cnc(N2N=C3/C(=C\c4ccc([N+](=O)[O-])cc4)CCC[C@H]3[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000097971248 553961617 /nfs/dbraw/zinc/96/16/17/553961617.db2.gz IXVSSQSPYOQCNA-JUPMHJSKSA-N 0 0 684.528 8.296 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3cccc(OC(F)F)c3)CCC[C@@H]2[C@@H]1c1cccc(OC(F)F)c1 ZINC000097971247 553961648 /nfs/dbraw/zinc/96/16/48/553961648.db2.gz YQFWNGPHKLGWOP-BZVXMAENSA-N 0 0 654.617 7.071 50 5 KKBARN CC[C@H](C)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000033623979 553964954 /nfs/dbraw/zinc/96/49/54/553964954.db2.gz YRPWFSVWGOKVNK-HNNXBMFYSA-N 0 0 501.996 5.345 50 5 KKBARN CCCC[C@@H](CC)Cn1c(=O)c2ccc3c4c(Br)cc5c6c(ccc(c7c(Br)cc(c2c37)c1=O)c46)c(=O)n(C[C@@H](CC)CCCC)c5=O ZINC000097972207 553966395 /nfs/dbraw/zinc/96/63/95/553966395.db2.gz YGQFUAOYYKZQKI-SZPZYZBQSA-N 0 0 772.578 9.921 50 5 KKBARN Cc1ccc(C(=O)N(CC(=O)N(Cc2cccs2)Cc2ccc(F)cc2)C2CCCCC2)cc1[N+](=O)[O-] ZINC000033871509 553975761 /nfs/dbraw/zinc/97/57/61/553975761.db2.gz DKTPUVJUGFGZTD-UHFFFAOYSA-N 0 0 523.630 6.108 50 5 KKBARN CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000097981578 553995413 /nfs/dbraw/zinc/99/54/13/553995413.db2.gz WAJUQCHNKZSDLT-UHFFFAOYSA-N 0 0 547.008 5.053 50 5 KKBARN Cc1nn(Cc2ccc(C)cc2)c(C)c1C=C(C(=O)Nc1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000097981614 553995668 /nfs/dbraw/zinc/99/56/68/553995668.db2.gz FUOYGUFNIHANOW-UHFFFAOYSA-N 0 0 554.563 5.334 50 5 KKBARN Cc1ccc(C(=O)Nc2cccc(N3CCCN(Cc4cccc(C(F)(F)F)c4)C3=O)c2)cc1[N+](=O)[O-] ZINC000034735388 553997638 /nfs/dbraw/zinc/99/76/38/553997638.db2.gz PKYGAAZFLQLMGC-UHFFFAOYSA-N 0 0 512.488 6.007 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1/C=NN(c2ccccc2)[P@]1(=Nc1ccccc1[N+](=O)[O-])N1CCCCC1 ZINC000097983269 554008245 /nfs/dbraw/zinc/00/82/45/554008245.db2.gz UAXTVRYRJFEFLN-QBARFHAVSA-N 0 0 540.608 7.889 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccc(Br)cc3)CCC[C@@H]2[C@@H]1c1ccc(Br)cc1 ZINC000097983317 554008400 /nfs/dbraw/zinc/00/84/00/554008400.db2.gz ZDNBRCBWQVHZMF-OXMMHQGISA-N 0 0 629.736 8.210 50 5 KKBARN Cc1c(OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)ccc2c(=O)c(Oc3ccc([N+](=O)[O-])cc3)c(C(F)(F)F)oc12 ZINC000097983854 554012329 /nfs/dbraw/zinc/01/23/29/554012329.db2.gz BALKJBMLWQQYLG-UHFFFAOYSA-N 0 0 651.527 6.417 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccc4c(c3)OCO4)CCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2 ZINC000097983840 554012351 /nfs/dbraw/zinc/01/23/51/554012351.db2.gz VXGNXCVRIIXHSM-XQAZSIOPSA-N 0 0 610.623 5.326 50 5 KKBARN CCN(CC)[P@@](=O)(Nc1ccc([N+](=O)[O-])cc1Br)c1c(C)nn(CCOC(=O)c2ccc(Cl)cc2)c1NC(=O)c1ccc(Cl)cc1 ZINC000097984273 554015083 /nfs/dbraw/zinc/01/50/83/554015083.db2.gz GRSKFOPPGPNDIU-DXQCBLCSSA-N 0 0 752.390 7.551 50 5 KKBARN CC1=CC(C)(C)N(Sc2ccccc2[N+](=O)[O-])c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21 ZINC000097984419 554016471 /nfs/dbraw/zinc/01/64/71/554016471.db2.gz CIDAUNZNXQEWIQ-UHFFFAOYSA-N 0 0 568.742 9.687 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1/C=NN(c2ccccc2)[P@]1(=Nc1ccc([N+](=O)[O-])cc1Br)N1CCCC1 ZINC000097984496 554017160 /nfs/dbraw/zinc/01/71/60/554017160.db2.gz ZNVZGNRSZZDDTI-FLTIMNJKSA-N 0 0 605.477 8.261 50 5 KKBARN CCN(CC)[P@]1(=Nc2ccc([N+](=O)[O-])cc2)c2cc3c(cc2N(CC)C(=O)N1c1ccccc1)OCCO3 ZINC000097984780 554018209 /nfs/dbraw/zinc/01/82/09/554018209.db2.gz PBRVPWHRDYIOOW-KXQOOQHDSA-N 0 0 535.541 6.163 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1N=[P@](Oc1ccc(Br)cc1Br)(c1ccncc1)C(C)(C)C ZINC000097984918 554019283 /nfs/dbraw/zinc/01/92/83/554019283.db2.gz LEURASKLDJJWRG-YTTGMZPUSA-N 0 0 583.217 7.474 50 5 KKBARN CC[C@@H](C)N(CC(=O)N(Cc1sccc1C)Cc1ccc(F)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000034846928 554021092 /nfs/dbraw/zinc/02/10/92/554021092.db2.gz CBZRFCDNRAZSQN-ZGQNHIEXSA-N 0 0 523.630 5.973 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)n1nc(NCc2cccc3ccccc32)nc1NCc1cccc2ccccc21 ZINC000097995315 554033821 /nfs/dbraw/zinc/03/38/21/554033821.db2.gz KROHCQOXFDVSGS-UHFFFAOYSA-N 0 0 528.572 6.405 50 5 KKBARN O=C(c1ccc(Cl)cc1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000097997114 554039939 /nfs/dbraw/zinc/03/99/39/554039939.db2.gz ZDZQPJMAWWFCFB-HHHXNRCGSA-N 0 0 627.882 7.511 50 5 KKBARN Cc1ccccc1C(=O)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000097997825 554040825 /nfs/dbraw/zinc/04/08/25/554040825.db2.gz OKRXUOHPZJFHCN-MUUNZHRXSA-N 0 0 607.464 7.166 50 5 KKBARN Cc1ccccc1C(=O)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000097997824 554040841 /nfs/dbraw/zinc/04/08/41/554040841.db2.gz OKRXUOHPZJFHCN-NDEPHWFRSA-N 0 0 607.464 7.166 50 5 KKBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2ccc(Cl)cc2Cl)cc1OC ZINC000097998526 554041688 /nfs/dbraw/zinc/04/16/88/554041688.db2.gz VSVPYTVYYVOQAZ-UHFFFAOYSA-N 0 0 523.372 5.737 50 5 KKBARN O=C(NC1CCCCC1)[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N(Cc1ccccc1)Cc1ccccc1 ZINC000035317926 554043113 /nfs/dbraw/zinc/04/31/13/554043113.db2.gz AONQRUMEUODXJK-NDEPHWFRSA-N 0 0 501.583 5.516 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 ZINC000097999458 554043160 /nfs/dbraw/zinc/04/31/60/554043160.db2.gz VTPHGIANEOJUMM-UHFFFAOYSA-N 0 0 624.373 7.229 50 5 KKBARN CC1(C)C[C@@](C)(c2ccccc2)c2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2N1Cc1ccc([N+](=O)[O-])cc1 ZINC000097999863 554046460 /nfs/dbraw/zinc/04/64/60/554046460.db2.gz XTGLJHKCRXCRNQ-QLKFWGTOSA-N 0 0 628.816 10.472 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3ccc(F)cc3)cc2C(F)(F)F)c1Cl ZINC000098000479 554051272 /nfs/dbraw/zinc/05/12/72/554051272.db2.gz ABQOSJGJZIYKCL-UHFFFAOYSA-N 0 0 611.939 7.649 50 5 KKBARN Cc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000098003542 554054728 /nfs/dbraw/zinc/05/47/28/554054728.db2.gz JYLPCGRWBRFFHV-UHFFFAOYSA-N 0 0 567.486 7.588 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Br ZINC000098006808 554062487 /nfs/dbraw/zinc/06/24/87/554062487.db2.gz MWQDOMACEDJTCZ-UHFFFAOYSA-N 0 0 622.354 7.331 50 5 KKBARN CCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(OC)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035700056 554063641 /nfs/dbraw/zinc/06/36/41/554063641.db2.gz URBMBVVWBSDTEN-UHFFFAOYSA-N 0 0 527.581 5.255 50 5 KKBARN COCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000098009945 554072689 /nfs/dbraw/zinc/07/26/89/554072689.db2.gz RXGHBUGPEYIUSX-UHFFFAOYSA-N 0 0 527.459 5.139 50 5 KKBARN COc1ccc(CCOc2nc(-c3ccc(OC)cc3)n(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)n2)cc1 ZINC000098009921 554072717 /nfs/dbraw/zinc/07/27/17/554072717.db2.gz FROPKCLYNWDPDI-UHFFFAOYSA-N 0 0 565.586 5.734 50 5 KKBARN COc1ccccc1-n1c(SCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000098010662 554073206 /nfs/dbraw/zinc/07/32/06/554073206.db2.gz JJMKBMCDZYXBFO-UHFFFAOYSA-N 0 0 595.637 5.802 50 5 KKBARN COCCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)n1 ZINC000035806717 554075631 /nfs/dbraw/zinc/07/56/31/554075631.db2.gz PDUQDKISOULHHA-UHFFFAOYSA-N 0 0 507.934 5.082 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NCCc1ccccc1 ZINC000035872504 554087064 /nfs/dbraw/zinc/08/70/64/554087064.db2.gz DGZYEMGJDQDCDF-MUUNZHRXSA-N 0 0 503.602 6.479 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCc1ccccc1 ZINC000035872616 554087275 /nfs/dbraw/zinc/08/72/75/554087275.db2.gz HHTZWVWYVLDZRM-MHZLTWQESA-N 0 0 507.565 6.575 50 5 KKBARN CCCCCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872595 554087333 /nfs/dbraw/zinc/08/73/33/554087333.db2.gz ANKAHLDAWFIBKQ-AREMUKBSSA-N 0 0 501.602 6.955 50 5 KKBARN Cc1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)n1 ZINC000035887900 554089107 /nfs/dbraw/zinc/08/91/07/554089107.db2.gz PLMAJQIGXVRUEQ-UHFFFAOYSA-N 0 0 507.594 5.222 50 5 KKBARN CC(C)COc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000098015736 554101796 /nfs/dbraw/zinc/10/17/96/554101796.db2.gz SPVRVLOSKYTFJK-UHFFFAOYSA-N 0 0 525.487 6.148 50 5 KKBARN O=C(CN(Cc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1 ZINC000098016739 554103470 /nfs/dbraw/zinc/10/34/70/554103470.db2.gz PLWNPELQYITZGC-UHFFFAOYSA-N 0 0 549.562 5.868 50 5 KKBARN O=C(NCCC(c1ccccc1)c1ccccc1)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccccc1Cl ZINC000098017375 554108036 /nfs/dbraw/zinc/10/80/36/554108036.db2.gz NRZOCCIGWNZHAS-UHFFFAOYSA-N 0 0 537.019 7.053 50 5 KKBARN CC(C)COc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)n1 ZINC000098017983 554111620 /nfs/dbraw/zinc/11/16/20/554111620.db2.gz NFTNVIMYHTVIOY-UHFFFAOYSA-N 0 0 559.932 6.802 50 5 KKBARN COc1ccc(CCNC(=O)C[C@@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccc(F)cc2)cc1OC ZINC000098021296 554117674 /nfs/dbraw/zinc/11/76/74/554117674.db2.gz LHRYJTVUOIQUIS-MUUNZHRXSA-N 0 0 581.644 6.635 50 5 KKBARN C[C@H](CCc1ccccc1)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000098021335 554118187 /nfs/dbraw/zinc/11/81/87/554118187.db2.gz WCEJABBNNJJQKN-AYWVHJORSA-N 0 0 549.646 7.396 50 5 KKBARN CCOC(=O)[C@H]1CCCN(C(=O)C[C@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2cccc(F)c2)C1 ZINC000098021384 554118459 /nfs/dbraw/zinc/11/84/59/554118459.db2.gz RBVOUJRNSYIGFW-IGKIAQTJSA-N 0 0 557.622 6.061 50 5 KKBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000098021434 554118691 /nfs/dbraw/zinc/11/86/91/554118691.db2.gz OBWDFVPALNVXTC-UHFFFAOYSA-N 0 0 561.564 5.932 50 5 KKBARN CCOC(=O)C1CCN(C(=O)C[C@@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2cccc(F)c2)CC1 ZINC000098021440 554118714 /nfs/dbraw/zinc/11/87/14/554118714.db2.gz HICDDKGPUMOBHC-HHHXNRCGSA-N 0 0 557.622 6.061 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCc1ccc(F)cc1 ZINC000098022859 554119668 /nfs/dbraw/zinc/11/96/68/554119668.db2.gz YHZVGHOAECKPCJ-MHZLTWQESA-N 0 0 525.555 6.714 50 5 KKBARN Cc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)c([N+](=O)[O-])c1 ZINC000098046136 554136129 /nfs/dbraw/zinc/13/61/29/554136129.db2.gz XQVUWRFTQJDACA-UHFFFAOYSA-N 0 0 540.483 6.270 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6c(C)cccc6Cl)o5)nc34)c21 ZINC000098046164 554136458 /nfs/dbraw/zinc/13/64/58/554136458.db2.gz CXPZCJGZZYRVNT-UHFFFAOYSA-N 0 0 529.931 7.015 50 5 KKBARN CCOc1ccccc1OCc1ccc(-c2nc3c4sc5nc(C(F)(F)F)cc(C)c5c4ncn3n2)o1 ZINC000098046181 554136469 /nfs/dbraw/zinc/13/64/69/554136469.db2.gz STWBGBDONXEOOF-UHFFFAOYSA-N 0 0 525.512 6.452 50 5 KKBARN CCOc1ccc([C@H]2[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000098049930 554170412 /nfs/dbraw/zinc/17/04/12/554170412.db2.gz YYMWWJMYHPCEGX-VXKWHMMOSA-N 0 0 526.332 5.053 50 5 KKBARN COc1ccc(Br)cc1[C@@H]1[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cc(Cl)ccc1C ZINC000098050102 554172048 /nfs/dbraw/zinc/17/20/48/554172048.db2.gz HFLDKPDZOWACLC-FGZHOGPDSA-N 0 0 570.783 5.080 50 5 KKBARN CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(C(=O)OCc2ccccc2)=C(C)N1 ZINC000098050412 554174710 /nfs/dbraw/zinc/17/47/10/554174710.db2.gz KKVBXAGGXSYHDW-UHFFFAOYSA-N 0 0 564.594 6.576 50 5 KKBARN O=C(Nc1ccc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100004136 554177754 /nfs/dbraw/zinc/17/77/54/554177754.db2.gz VMSNTLNQUOPZHQ-UHFFFAOYSA-N 0 0 572.446 5.491 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1-c1ccc(Cl)cc1 ZINC000100023725 554183089 /nfs/dbraw/zinc/18/30/89/554183089.db2.gz YOEQXTYJDBVPNI-NYYWCZLTSA-N 0 0 529.721 5.722 50 5 KKBARN O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1cc(Br)ccc1Br ZINC000100026060 554183602 /nfs/dbraw/zinc/18/36/02/554183602.db2.gz ZVKZBNPGYVRUSF-RMKNXTFCSA-N 0 0 517.133 5.582 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1-n1c(=O)c2cc(I)ccc2nc1/C=C/c1ccc(Cl)cc1 ZINC000100026514 554183887 /nfs/dbraw/zinc/18/38/87/554183887.db2.gz VTMWYUABXCLVJQ-VZUCSPMQSA-N 0 0 543.748 6.031 50 5 KKBARN Cn1c(=O)c2cc(Cl)c3c4c(Cl)cc5c(=O)n(C)c(=O)c6cc(Cl)c(c7c(Cl)cc(c1=O)c2c37)c4c56 ZINC000100034447 554187656 /nfs/dbraw/zinc/18/76/56/554187656.db2.gz PQGOXPDIJYEGLE-UHFFFAOYSA-N 0 0 556.188 5.651 50 5 KKBARN O=[N+]([O-])c1ccc(-c2[nH]c(-c3ccc(-c4nc(-c5ccccc5)c(-c5ccc([N+](=O)[O-])cc5)[nH]4)cc3)nc2-c2ccccc2)cc1 ZINC000100041991 554192674 /nfs/dbraw/zinc/19/26/74/554192674.db2.gz IHZAULOMKSKXSA-UHFFFAOYSA-N 0 0 604.626 8.951 50 5 KKBARN CCOc1c([N+](=O)[O-])cc(C(c2cc([N+](=O)[O-])c(OCC)c([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] ZINC000100045168 554193281 /nfs/dbraw/zinc/19/32/81/554193281.db2.gz PZGVFMGFBVSVFJ-UHFFFAOYSA-N 0 0 553.695 5.619 50 5 KKBARN Cc1ccc(N2C(=O)/C(=C\c3ccc(Br)cc3)S(=O)(=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000100101898 554220004 /nfs/dbraw/zinc/22/00/04/554220004.db2.gz WMKOJWPGWDXIQM-JGTYQCAFSA-N 0 0 527.396 5.475 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000100104672 554220208 /nfs/dbraw/zinc/22/02/08/554220208.db2.gz KNBAWKPIEGKLSS-GOSISDBHSA-N 0 0 545.459 5.041 50 5 KKBARN COc1ccc(CCNc2cc(N3CCN(C(=O)COc4ccc(C(C)(C)C)cc4)CC3)ccc2[N+](=O)[O-])cc1OC ZINC000100104682 554220527 /nfs/dbraw/zinc/22/05/27/554220527.db2.gz CDOHKOSKDSHEJY-UHFFFAOYSA-N 0 0 576.694 5.292 50 5 KKBARN C[C@H]1C[C@@H](N(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)c2ccccc2)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000100112875 554222156 /nfs/dbraw/zinc/22/21/56/554222156.db2.gz LWLXBSZSSOASIX-XDBZFTIUSA-N 0 0 605.434 7.637 50 5 KKBARN CCOC(=O)c1ccc(/N=c2\ssc3c2-c2cc(OC)ccc2N(C(=O)c2ccc([N+](=O)[O-])cc2)C3(C)C)cc1 ZINC000100115395 554223271 /nfs/dbraw/zinc/22/32/71/554223271.db2.gz GBYFKSAAUWZHOK-BXVZCJGGSA-N 0 0 575.668 6.698 50 5 KKBARN O=C(c1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)c2)CC1 ZINC000100140453 554227605 /nfs/dbraw/zinc/22/76/05/554227605.db2.gz UWLPJTWYLIAVPC-UHFFFAOYSA-N 0 0 619.000 5.464 50 5 KKBARN O=C(c1ccccc1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037385044 554238945 /nfs/dbraw/zinc/23/89/45/554238945.db2.gz XPVVBLABJLVHOP-UHFFFAOYSA-N 0 0 517.589 5.535 50 5 KKBARN CCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc21 ZINC000100180529 554241701 /nfs/dbraw/zinc/24/17/01/554241701.db2.gz FIOVTUPMCYRACU-QNGOZBTKSA-N 0 0 531.366 5.354 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000100190049 554244475 /nfs/dbraw/zinc/24/44/75/554244475.db2.gz GMSAFUHJUDCNLJ-JLKMOJGBSA-N 0 0 597.693 5.409 50 5 KKBARN O=C(Nc1ccc(C(F)(F)F)cc1)c1ccccc1N(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100214731 554249808 /nfs/dbraw/zinc/24/98/08/554249808.db2.gz FFSZRKDAWMVCTB-UHFFFAOYSA-N 0 0 564.476 6.621 50 5 KKBARN CCOc1cc(/C=C2/N=C(c3ccc4ccccc4c3)OC2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000100227625 554253778 /nfs/dbraw/zinc/25/37/78/554253778.db2.gz KPPIIXFLSYDBGY-AFUMVMLFSA-N 0 0 620.399 6.675 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C(C)(C)C)C3 ZINC000100281012 554276679 /nfs/dbraw/zinc/27/66/79/554276679.db2.gz LMIHRZXIXNLPGB-SFHVURJKSA-N 0 0 535.691 6.807 50 5 KKBARN O=C(Nc1ccc(C2(c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)NC(=O)c3ccccc32)cc1)c1ccccc1[N+](=O)[O-] ZINC000100305991 554294390 /nfs/dbraw/zinc/29/43/90/554294390.db2.gz MWCSOISCCBCCIT-UHFFFAOYSA-N 0 0 613.586 6.043 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000100308823 554297919 /nfs/dbraw/zinc/29/79/19/554297919.db2.gz BLAKCWSWWVXMHK-QGZVFWFLSA-N 0 0 535.453 5.586 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100309987 554299678 /nfs/dbraw/zinc/29/96/78/554299678.db2.gz HJNRGABMMPFDEW-AOXVDABRSA-N 0 0 569.684 5.031 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100328068 554310966 /nfs/dbraw/zinc/31/09/66/554310966.db2.gz ZZIOMTWLAMOBJV-AOXVDABRSA-N 0 0 542.677 5.262 50 5 KKBARN O=c1c2ccccc2c(-c2ccc(Cl)cc2)nn1-c1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000100330142 554312589 /nfs/dbraw/zinc/31/25/89/554312589.db2.gz BLJVVAWLIXVNHF-UHFFFAOYSA-N 0 0 602.072 5.125 50 5 KKBARN COc1cc(C(=O)N2N=C(c3c(=O)[nH]c4ccc(Br)cc4c3-c3ccccc3)C[C@H]2c2cccc([N+](=O)[O-])c2)cc(OC)c1OC ZINC000049625650 554324133 /nfs/dbraw/zinc/32/41/33/554324133.db2.gz UPFXYMVKGHBQBH-MHZLTWQESA-N 0 0 683.515 6.883 50 5 KKBARN Oc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1 ZINC000049776381 554325902 /nfs/dbraw/zinc/32/59/02/554325902.db2.gz QMONKZRPMBDZDY-UHFFFAOYSA-N 0 0 630.751 11.244 50 5 KKBARN CC[C@H](Sc1nc2cc(C(=O)NCc3ccccc3)ccc2c2nc3ccccc3n21)C(=O)NCc1cccnc1 ZINC000050861766 554328161 /nfs/dbraw/zinc/32/81/61/554328161.db2.gz XWZRHWHPVKADOF-NDEPHWFRSA-N 0 0 560.683 5.548 50 5 KKBARN Cc1ccc(NC(=O)CSc2nnc3c4sc5nc(-c6ccccc6)c6c(c5c4ncn23)CCC6)cc1 ZINC000053305986 554333122 /nfs/dbraw/zinc/33/31/22/554333122.db2.gz GOBBCOYMMVAKTR-UHFFFAOYSA-N 0 0 522.659 6.082 50 5 KKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccc4ccccc4c3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100360745 554343786 /nfs/dbraw/zinc/34/37/86/554343786.db2.gz OLKCBJZIOTWTNH-JFLMPSFJSA-N 0 0 571.567 7.084 50 5 KKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)Nc1ccccc1OC ZINC000100362055 554345958 /nfs/dbraw/zinc/34/59/58/554345958.db2.gz BASBGZWFFKXCPO-MFKUBSTISA-N 0 0 563.588 5.256 50 5 KKBARN O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1[N+](=O)[O-] ZINC000100368239 554354433 /nfs/dbraw/zinc/35/44/33/554354433.db2.gz KKGYJSDQGMGVNB-UHFFFAOYSA-N 0 0 617.687 5.625 50 5 KKBARN O=[N+]([O-])c1cccc(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCCC5)cc4)cs3)[C@H](c3ccc(F)cc3)C2)c1 ZINC000100368552 554354470 /nfs/dbraw/zinc/35/44/70/554354470.db2.gz QYCXUYDCANBQEA-MHZLTWQESA-N 0 0 577.663 5.998 50 5 KKBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1C ZINC000100391811 554367311 /nfs/dbraw/zinc/36/73/11/554367311.db2.gz WEONZRXQHAZNAO-UMIRYQALSA-N 0 0 552.741 5.739 50 5 KKBARN COc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(OC(=O)c5ccc([N+](=O)[O-])cc5)cc4)CC3=O)cc2)cc1 ZINC000100397978 554371753 /nfs/dbraw/zinc/37/17/53/554371753.db2.gz PUDKMHCGCZVGKQ-QHCPKHFHSA-N 0 0 610.575 5.394 50 5 KKBARN CCOc1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000100419049 554385494 /nfs/dbraw/zinc/38/54/94/554385494.db2.gz PLDRPSYHOBIGGF-GIJQJNRQSA-N 0 0 526.445 5.014 50 5 KKBARN O=C(N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl ZINC000100485261 554402404 /nfs/dbraw/zinc/40/24/04/554402404.db2.gz VSQWMMPUGFGWSB-AWEZNQCLSA-N 0 0 516.621 5.314 50 5 KKBARN CC(=O)N1N=C(c2c(=O)[nH]c3ccc([N+](=O)[O-])cc3c2-c2ccccc2)C[C@@H]1c1cccc(Br)c1 ZINC000059515210 554403050 /nfs/dbraw/zinc/40/30/50/554403050.db2.gz ZHHWWPPNQXCSIV-HSZRJFAPSA-N 0 0 531.366 5.563 50 5 KKBARN O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1 ZINC000100517571 554409075 /nfs/dbraw/zinc/40/90/75/554409075.db2.gz YBXHNOAKSLRXGU-UHFFFAOYSA-N 0 0 544.476 6.567 50 5 KKBARN O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000059612571 554412784 /nfs/dbraw/zinc/41/27/84/554412784.db2.gz DWBKKBKJESQOCN-UHFFFAOYSA-N 0 0 590.061 5.597 50 5 KKBARN CCOC(=O)c1c2cc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2oc1-c1ccccc1 ZINC000100556857 554416618 /nfs/dbraw/zinc/41/66/18/554416618.db2.gz UWOIBGVSUDOKKH-UHFFFAOYSA-N 0 0 586.578 6.579 50 5 KKBARN CCCCOc1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000100563351 554418914 /nfs/dbraw/zinc/41/89/14/554418914.db2.gz ZWHFQADVNHSEHE-ULJHMMPZSA-N 0 0 538.398 5.946 50 5 KKBARN Cc1cc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Br)ccc1Br ZINC000100563282 554418946 /nfs/dbraw/zinc/41/89/46/554418946.db2.gz MYHKCQNAZMMMEM-BKUYFWCQSA-N 0 0 559.214 5.838 50 5 KKBARN O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000059652098 554419306 /nfs/dbraw/zinc/41/93/06/554419306.db2.gz QKKKCSFOBJOXRK-UHFFFAOYSA-N 0 0 559.975 5.940 50 5 KKBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2cc(Cl)ccc2Cl)c(Cl)c1 ZINC000100566408 554419707 /nfs/dbraw/zinc/41/97/07/554419707.db2.gz UWAPINPOSQNWRP-UFFVCSGVSA-N 0 0 520.756 5.973 50 5 KKBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccccc2Br)c(Cl)c1 ZINC000100566418 554419775 /nfs/dbraw/zinc/41/97/75/554419775.db2.gz ZFIDONGIGINRRW-CIAFOILYSA-N 0 0 530.762 5.429 50 5 KKBARN Cc1ccc(NC(=O)c2ccccc2NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C(=O)c2ccccc2)c1 ZINC000100566832 554420056 /nfs/dbraw/zinc/42/00/56/554420056.db2.gz HFIIZYUWQFGJHJ-UHFFFAOYSA-N 0 0 524.489 5.547 50 5 KKBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Br)cc1 ZINC000100567606 554420608 /nfs/dbraw/zinc/42/06/08/554420608.db2.gz LCNKRNLECWJQDA-NDENLUEZSA-N 0 0 530.762 5.429 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(C)c(C)c2)cc1Br ZINC000100569391 554421008 /nfs/dbraw/zinc/42/10/08/554421008.db2.gz YBUFEGYABCMTGI-XKZIYDEJSA-N 0 0 524.371 5.392 50 5 KKBARN O=C(N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 ZINC000059706059 554425737 /nfs/dbraw/zinc/42/57/37/554425737.db2.gz TVPDYDPUADCEFO-OAQYLSRUSA-N 0 0 537.856 5.526 50 5 KKBARN Cc1ccc(N2C(=O)[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2cccc(Br)c2)cc1Cl ZINC000100585920 554426627 /nfs/dbraw/zinc/42/66/27/554426627.db2.gz OFSBZXROHXGSFB-NHCUHLMSSA-N 0 0 540.757 5.072 50 5 KKBARN Cc1ccc(N2C(=O)[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2cccc(Br)c2)cc1Cl ZINC000100585924 554426761 /nfs/dbraw/zinc/42/67/61/554426761.db2.gz OFSBZXROHXGSFB-LEWJYISDSA-N 0 0 540.757 5.072 50 5 KKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc21 ZINC000100640482 554436007 /nfs/dbraw/zinc/43/60/07/554436007.db2.gz WZYLGUJNLFJJGP-UHFFFAOYSA-N 0 0 526.954 5.850 50 5 KKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc21 ZINC000100640485 554436041 /nfs/dbraw/zinc/43/60/41/554436041.db2.gz IPMZIKXFTLMQRI-UHFFFAOYSA-N 0 0 534.590 6.185 50 5 KKBARN CCCCc1ccc(-c2nc3ccccc3c(Nc3cc(Oc4ccc(Cl)c(C)c4)cc([N+](=O)[O-])c3)n2)cc1 ZINC000100651872 554437340 /nfs/dbraw/zinc/43/73/40/554437340.db2.gz LLHLCIJCBLJLSX-UHFFFAOYSA-N 0 0 539.035 9.045 50 5 KKBARN O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)C1=NN(c2cccc(Cl)c2Cl)[C@@H](c2ccccc2)CC1=O ZINC000100721554 554455705 /nfs/dbraw/zinc/45/57/05/554455705.db2.gz WSBHAFPLGMHFRD-GOSISDBHSA-N 0 0 545.766 6.122 50 5 KKBARN Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2ccc3c(c2)oc(C)c(-c2ccc([N+](=O)[O-])cc2)c3=O)cc1 ZINC000100732920 554460857 /nfs/dbraw/zinc/46/08/57/554460857.db2.gz CCGZGKFTTHCIKS-NDEPHWFRSA-N 0 0 598.633 5.480 50 5 KKBARN O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccccc4Cl)[C@@H](c4ccccc4Cl)N23)c1 ZINC000100814430 554475840 /nfs/dbraw/zinc/47/58/40/554475840.db2.gz XVFHCKGPCPGKSI-SMFXCRCKSA-N 0 0 546.479 8.881 50 5 KKBARN O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1Cl)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000100815868 554476196 /nfs/dbraw/zinc/47/61/96/554476196.db2.gz IIHDRISMURYKCH-UHFFFAOYSA-N 0 0 515.772 6.709 50 5 KKBARN O=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 ZINC000100815944 554476475 /nfs/dbraw/zinc/47/64/75/554476475.db2.gz AMFZHMROHVNSJM-UHFFFAOYSA-N 0 0 526.621 5.174 50 5 KKBARN Cc1c(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2-c2ccc(Cl)c(Cl)c2)cccc1[N+](=O)[O-] ZINC000100816769 554476755 /nfs/dbraw/zinc/47/67/55/554476755.db2.gz PUKFJQUDIJRZMF-UHFFFAOYSA-N 0 0 556.431 5.696 50 5 KKBARN CCCCn1c(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCCC2 ZINC000100817247 554477474 /nfs/dbraw/zinc/47/74/74/554477474.db2.gz MMFPPKBUNGRBCJ-UHFFFAOYSA-N 0 0 628.777 5.463 50 5 KKBARN CCCCn1c(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)nnc1S[C@@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CCC2 ZINC000100817336 554477749 /nfs/dbraw/zinc/47/77/49/554477749.db2.gz RBLGRDZOMCLJNX-KRWDZBQOSA-N 0 0 614.750 5.071 50 5 KKBARN CCCCn1c(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)nnc1S[C@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 ZINC000100817332 554477789 /nfs/dbraw/zinc/47/77/89/554477789.db2.gz HRUUSVZNGCUXLB-GOSISDBHSA-N 0 0 628.777 5.461 50 5 KKBARN O=C1C(Nc2ccc(Br)cc2)=C[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(Br)cc1 ZINC000100870652 554498179 /nfs/dbraw/zinc/49/81/79/554498179.db2.gz NGGJOSVCHYKFEB-OAQYLSRUSA-N 0 0 529.188 6.204 50 5 KKBARN O=C1C(Nc2ccc(Br)cc2)=C[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(Br)cc1 ZINC000100870651 554498223 /nfs/dbraw/zinc/49/82/23/554498223.db2.gz NGGJOSVCHYKFEB-NRFANRHFSA-N 0 0 529.188 6.204 50 5 KKBARN O=C(c1ccco1)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000100883855 554508129 /nfs/dbraw/zinc/50/81/29/554508129.db2.gz WCAMSUCLLGQXNT-VFJZKXQJSA-N 0 0 531.524 5.044 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccc(F)cc1 ZINC000100889396 554510719 /nfs/dbraw/zinc/51/07/19/554510719.db2.gz QYCFXUKOTCZKNL-NRFANRHFSA-N 0 0 518.726 5.334 50 5 KKBARN Cc1nn(-c2ccccc2)c2nc(Cc3ccc(C)cc3)nc(N3CCN(S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)c12 ZINC000100891004 554511952 /nfs/dbraw/zinc/51/19/52/554511952.db2.gz SAKZLMZSPVFZBH-UHFFFAOYSA-N 0 0 618.119 5.096 50 5 KKBARN O=C1C(Nc2ccc(Br)cc2)=C[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(Br)cc1 ZINC000100891880 554512270 /nfs/dbraw/zinc/51/22/70/554512270.db2.gz AEWVWCKJBQGDSO-OAQYLSRUSA-N 0 0 529.188 6.204 50 5 KKBARN CC(=O)N1N=C(c2cccc(NC(=O)c3ccccc3Cl)c2)O[C@@H]1c1c2ccccc2cc2ccccc21 ZINC000064819796 554517757 /nfs/dbraw/zinc/51/77/57/554517757.db2.gz KEFFQKSRIZRZSW-WJOKGBTCSA-N 0 0 519.988 7.138 50 5 KKBARN Cc1ccccc1C(=O)CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C1=O ZINC000100947418 554535747 /nfs/dbraw/zinc/53/57/47/554535747.db2.gz MTMHQWHDZWUUFN-GDLZYMKVSA-N 0 0 582.016 5.771 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1-c1ccc2ccccc2c1 ZINC000100992189 554550363 /nfs/dbraw/zinc/55/03/63/554550363.db2.gz WLNWHXFMLSXASX-VGOFMYFVSA-N 0 0 545.336 6.222 50 5 KKBARN COc1ccccc1-n1c(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccc(I)cc2c1=O ZINC000101010781 554557871 /nfs/dbraw/zinc/55/78/71/554557871.db2.gz UVXYXWZLYDLJOH-MDWZMJQESA-N 0 0 525.302 5.078 50 5 KKBARN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NC(=O)c4cccc([N+](=O)[O-])c4)nn32)cc1 ZINC000101012637 554558483 /nfs/dbraw/zinc/55/84/83/554558483.db2.gz ZOQXWUBNBJAOEP-QFIPXVFZSA-N 0 0 502.918 5.157 50 5 KKBARN C[C@@H]1CN(CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C[C@@H](C)O1 ZINC000101025702 554563868 /nfs/dbraw/zinc/56/38/68/554563868.db2.gz 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CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@H](SCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1Cl ZINC000101360785 554742450 /nfs/dbraw/zinc/74/24/50/554742450.db2.gz FYTRHZBOZXTUHO-SSEXGKCCSA-N 0 0 623.131 6.086 50 5 KKBARN Cc1cccc2c(=O)c3c(O)cc(OC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)cc3oc12 ZINC000101371190 554744340 /nfs/dbraw/zinc/74/43/40/554744340.db2.gz DSPLJSUCMAMKPY-JOCHJYFZSA-N 0 0 528.561 5.483 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(S1)c1ccccc1C(c1ccc(C(C)(C)C)cc1)=NN2c1ccccc1 ZINC000101406730 554761815 /nfs/dbraw/zinc/76/18/15/554761815.db2.gz TWQDCCNMLMMNQD-MGBGTMOVSA-N 0 0 575.694 7.431 50 5 KKBARN COc1ccc2cc(-c3c4oc5c(ccc(O)c5C)c4nc4c3c(=O)[nH]n4C3CCCCCCC3)c(=O)[nH]c2c1 ZINC000101412134 554764250 /nfs/dbraw/zinc/76/42/50/554764250.db2.gz AZEBECKCVXEEIU-UHFFFAOYSA-N 0 0 538.604 6.853 50 5 KKBARN O=C(CN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC1)N1c2ccccc2-n2cccc2[C@H]1c1ccc(F)cc1 ZINC000101658219 554820274 /nfs/dbraw/zinc/82/02/74/554820274.db2.gz 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COc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4cccc(C)c4)cnn3[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102120404 554883298 /nfs/dbraw/zinc/88/32/98/554883298.db2.gz LCNGWEDJUAPNEL-SANMLTNESA-N 0 0 538.564 5.288 50 5 KKBARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(C)cc3)cnn2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102120699 554883549 /nfs/dbraw/zinc/88/35/49/554883549.db2.gz KQHAYJMHEANOOW-SANMLTNESA-N 0 0 538.564 5.288 50 5 KKBARN Cc1ccc(-n2ncc(C(=O)Nc3cc([N+](=O)[O-])ccc3F)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1 ZINC000102133202 554887332 /nfs/dbraw/zinc/88/73/32/554887332.db2.gz ISSWUGNUEOZPSK-UHFFFAOYSA-N 0 0 537.592 5.903 50 5 KKBARN O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000102215968 554898134 /nfs/dbraw/zinc/89/81/34/554898134.db2.gz WEXDPJUQXQKTBD-UHFFFAOYSA-N 0 0 536.438 5.322 50 5 KKBARN O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)NC(c1ccccc1)c1ccccc1 ZINC000102280196 554906905 /nfs/dbraw/zinc/90/69/05/554906905.db2.gz AXFHALUFXGPELN-UHFFFAOYSA-N 0 0 570.454 6.003 50 5 KKBARN COc1ccc(C2c3c(=O)oc4ccccc4c3Oc3c4ccccc4oc(=O)c32)cc1COc1ccc([N+](=O)[O-])cc1 ZINC000102404724 554920561 /nfs/dbraw/zinc/92/05/61/554920561.db2.gz FXIOIHZOSZCIGV-UHFFFAOYSA-N 0 0 575.529 6.681 50 5 KKBARN C[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000102411902 554923583 /nfs/dbraw/zinc/92/35/83/554923583.db2.gz OQJGHNUSNZDRRC-OAHLLOKOSA-N 0 0 525.512 6.252 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)SC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccccc12 ZINC000102416677 554925118 /nfs/dbraw/zinc/92/51/18/554925118.db2.gz MPNWBVUYHIRPHZ-WJOKGBTCSA-N 0 0 551.693 7.517 50 5 KKBARN Cc1ccc(C2(c3ccc(C)cc3)S[C@@]3(SC(C(=O)c4ccccc4)=NN3c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000102420228 554925388 /nfs/dbraw/zinc/92/53/88/554925388.db2.gz JXKLFEPEQYILKD-BHVANESWSA-N 0 0 613.764 8.810 50 5 KKBARN O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccc(OC(F)F)cc4)[C@H](c4ccc(OC(F)F)cc4)N23)c1 ZINC000102424330 554925576 /nfs/dbraw/zinc/92/55/76/554925576.db2.gz YIUGADJIEZPSNK-HACONHBVSA-N 0 0 609.601 8.777 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3N=C(Nc3ccc4c(c3)OCO4)C1=N2 ZINC000102437990 554929007 /nfs/dbraw/zinc/92/90/07/554929007.db2.gz UZYUUHYFLCTZEH-LJAQVGFWSA-N 0 0 569.581 6.613 50 5 KKBARN CC(C)Oc1ccccc1NC(=O)CSc1nc(-c2ccc([N+](=O)[O-])cc2)nn1CC(=O)Nc1ccccc1OC(C)C ZINC000102440724 554929500 /nfs/dbraw/zinc/92/95/00/554929500.db2.gz POMXWRMCCYHGLQ-UHFFFAOYSA-N 0 0 604.689 5.797 50 5 KKBARN O=[N+]([O-])c1ccc(C2=CSC3=NC4=C(CCC/C4=C/c4ccc(OC(F)F)cc4)[C@@H](c4ccc(OC(F)F)cc4)N23)cc1 ZINC000102451769 554932557 /nfs/dbraw/zinc/93/25/57/554932557.db2.gz AGKBGYGLVIJTDB-RSNIYIGMSA-N 0 0 609.601 8.777 50 5 KKBARN COc1ccccc1N1CCN(CCCNc2cc3oc4cccc(C)c4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1 ZINC000102467735 554935918 /nfs/dbraw/zinc/93/59/18/554935918.db2.gz GNNYXMRTKLSICA-UHFFFAOYSA-N 0 0 574.681 5.882 50 5 KKBARN O=c1cc(-c2ccccc2)oc2cc(OCc3ccc([N+](=O)[O-])cc3)cc(OCc3ccc([N+](=O)[O-])cc3)c12 ZINC000102495724 554940608 /nfs/dbraw/zinc/94/06/08/554940608.db2.gz GAKIURFNCXGQQI-UHFFFAOYSA-N 0 0 524.485 6.434 50 5 KKBARN CC(C)(C)c1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)c2nnc(SCc3ccccc3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102524480 554951141 /nfs/dbraw/zinc/95/11/41/554951141.db2.gz SMMRRVUYQWZGDQ-SSEXGKCCSA-N 0 0 627.792 7.028 50 5 KKBARN O=C(c1ccccc1)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1 ZINC000102527535 554952810 /nfs/dbraw/zinc/95/28/10/554952810.db2.gz OMNFCTJKSGXYMP-PBBNMVCDSA-N 0 0 505.530 7.052 50 5 KKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000102532495 554954386 /nfs/dbraw/zinc/95/43/86/554954386.db2.gz PITWRMYPYMZHGT-SSEXGKCCSA-N 0 0 533.584 7.961 50 5 KKBARN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1cccs1)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@]21C(=O)Nc2ccccc21 ZINC000102560667 554967903 /nfs/dbraw/zinc/96/79/03/554967903.db2.gz PPCVFMUUBPASDY-QODLHPCFSA-N 0 0 561.619 5.903 50 5 KKBARN O=C(NCCC(c1ccccc1)c1ccccc1)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1cccc(Cl)c1 ZINC000102565325 554969678 /nfs/dbraw/zinc/96/96/78/554969678.db2.gz HYQNREARMHYYOD-UHFFFAOYSA-N 0 0 537.019 7.053 50 5 KKBARN O=C(Nc1cccc(NC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)n1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000102577543 554971674 /nfs/dbraw/zinc/97/16/74/554971674.db2.gz RQNAWTWMJQRXDP-UHFFFAOYSA-N 0 0 591.536 6.987 50 5 KKBARN Cc1ccc(N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H]2C[C@H](C)N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3cc(C)ccc32)cc1 ZINC000102599700 554977657 /nfs/dbraw/zinc/97/76/57/554977657.db2.gz GPINBUBEJZOIEY-XFQDKJMZSA-N 0 0 616.674 7.746 50 5 KKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000102643654 554991290 /nfs/dbraw/zinc/99/12/90/554991290.db2.gz WRPCOLHQYDGRIH-YTTGMZPUSA-N 0 0 547.611 7.890 50 5 KKBARN CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(S1)c1ccccc1C(c1ccc(CC)cc1)=NN2c1ccccc1 ZINC000102659654 554999724 /nfs/dbraw/zinc/99/97/24/554999724.db2.gz VDDPEXCTDWMXRW-JGCGQSQUSA-N 0 0 577.666 6.670 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc2ccccc2c1 ZINC000102744240 555035477 /nfs/dbraw/zinc/03/54/77/555035477.db2.gz WEYAEDVRPLAJQN-DSNGMDLFSA-N 0 0 534.355 6.106 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@H]2C(=O)N1Cc1ccccc1 ZINC000102746287 555038595 /nfs/dbraw/zinc/03/85/95/555038595.db2.gz HKAFWWXDHNSTMU-UODIDJSMSA-N 0 0 529.936 5.555 50 5 KKBARN CCC(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000102791730 555069247 /nfs/dbraw/zinc/06/92/47/555069247.db2.gz NFUCFVLAOLNWCC-UHFFFAOYSA-N 0 0 537.542 5.650 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 ZINC000102792597 555069587 /nfs/dbraw/zinc/06/95/87/555069587.db2.gz RVJNPKVPCKOEAF-UQBOJQRSSA-N 0 0 540.834 7.992 50 5 KKBARN O=C(c1ccc(Cl)cc1)[C@H]1C(=O)N(c2ccc(Oc3ccccc3)cc2)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102803261 555072781 /nfs/dbraw/zinc/07/27/81/555072781.db2.gz IYIOOKBSDDQFMP-IZZNHLLZSA-N 0 0 541.947 6.337 50 5 KKBARN CC[C@@H](C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000102849463 555084717 /nfs/dbraw/zinc/08/47/17/555084717.db2.gz HDLSBWFCMSPUSP-OAQYLSRUSA-N 0 0 537.613 5.026 50 5 KKBARN CCOC(=O)c1ccc(NC(=S)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102872142 555102740 /nfs/dbraw/zinc/10/27/40/555102740.db2.gz FZVDDDUPUBGYBU-NDEPHWFRSA-N 0 0 570.671 7.434 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000102887741 555119892 /nfs/dbraw/zinc/11/98/92/555119892.db2.gz QBNRBOVWXWPHPX-UUQNIDNHSA-N 0 0 559.553 5.590 50 5 KKBARN Cc1ccc2c(c1)N1[C@H](C=C2)[C@@]2(C(=O)Nc3ccccc32)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)c1ccccc1 ZINC000102890429 555125626 /nfs/dbraw/zinc/12/56/26/555125626.db2.gz SETJNAPNEKCWEW-WFPUBZAHSA-N 0 0 555.590 5.759 50 5 KKBARN COC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1 ZINC000102894324 555132259 /nfs/dbraw/zinc/13/22/59/555132259.db2.gz BFNXQDCQLOZASF-VWLOTQADSA-N 0 0 564.421 5.532 50 5 KKBARN O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102928392 555153702 /nfs/dbraw/zinc/15/37/02/555153702.db2.gz XXUYTCZNLKJVAE-NORQUDEJSA-N 0 0 562.582 6.858 50 5 KKBARN COc1ccccc1/C=C1\CCC[C@H]2C1=NN(C(=O)c1ccc(N3CCOCC3)c([N+](=O)[O-])c1)[C@@H]2c1ccccc1OC ZINC000102928430 555153780 /nfs/dbraw/zinc/15/37/80/555153780.db2.gz MOAXSUQGWYIMQZ-OBCNBPTMSA-N 0 0 582.657 5.885 50 5 KKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCc1ccccc1 ZINC000102930413 555156949 /nfs/dbraw/zinc/15/69/49/555156949.db2.gz SANRUDDVELAGGO-VHEBQXMUSA-N 0 0 603.660 6.220 50 5 KKBARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102930628 555157341 /nfs/dbraw/zinc/15/73/41/555157341.db2.gz WGUZESRLKNRDEF-WNSROMTISA-N 0 0 565.714 9.023 50 5 KKBARN O=[N+]([O-])c1ccc(C2=NN(c3ccc(/C=C/c4ccc(-c5nnc(-c6ccccc6)o5)cc4)cc3)[C@H](c3ccccc3)C2)cc1 ZINC000102936772 555164688 /nfs/dbraw/zinc/16/46/88/555164688.db2.gz UHVUZIZMKSNXHN-FSGILBIHSA-N 0 0 589.655 8.838 50 5 KKBARN Cc1ccc([P@@](=Nc2ccc([N+](=O)[O-])cc2Br)(Oc2cccc(Br)c2)C(C)(C)C)o1 ZINC000102936869 555164811 /nfs/dbraw/zinc/16/48/11/555164811.db2.gz ISLMGHQNSOGQQR-SSEXGKCCSA-N 0 0 556.191 7.972 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc([N+](=O)[O-])o1)N1c3ccccc3N=C(N3CCN(c4ccccc4)CC3)C1=N2 ZINC000102940070 555168444 /nfs/dbraw/zinc/16/84/44/555168444.db2.gz GJBLQVHEFCQPPK-PMERELPUSA-N 0 0 584.640 6.187 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@](=Nc1cccc([N+](=O)[O-])c1)(N1CCOCC1)N(C1CC1)C(c1ccccc1)=N2 ZINC000102940437 555169167 /nfs/dbraw/zinc/16/91/67/555169167.db2.gz PACIYQGNKWXMCV-RWYGWLOXSA-N 0 0 567.590 5.966 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000102956341 555173983 /nfs/dbraw/zinc/17/39/83/555173983.db2.gz VPRGRGQLRLNGBU-ZMZJTNPCSA-N 0 0 540.834 7.992 50 5 KKBARN O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000102958130 555174501 /nfs/dbraw/zinc/17/45/01/555174501.db2.gz KQOQABCWZJKTIQ-UHFFFAOYSA-N 0 0 535.409 5.555 50 5 KKBARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000102969904 555181231 /nfs/dbraw/zinc/18/12/31/555181231.db2.gz UNDIMEQHGWFOKV-GDLZYMKVSA-N 0 0 513.594 7.838 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OCc5ccccc5)c(OCC)c4)[C@H]3C2=O)cc1 ZINC000102974280 555184070 /nfs/dbraw/zinc/18/40/70/555184070.db2.gz XFILOKFZRPTWTH-WRVRXEDSSA-N 0 0 623.662 6.412 50 5 KKBARN CCCCC[C@H](O)/C=C/[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)OC ZINC000102983934 555189950 /nfs/dbraw/zinc/18/99/50/555189950.db2.gz QUHKMDJLJIBVDI-WFXXMJSASA-N 0 0 574.715 5.237 50 5 KKBARN COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)nnc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000102984492 555190160 /nfs/dbraw/zinc/19/01/60/555190160.db2.gz GZYGZXDKEUGZLW-KRWDZBQOSA-N 0 0 566.083 6.921 50 5 KKBARN CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3 ZINC000103017445 555210350 /nfs/dbraw/zinc/21/03/50/555210350.db2.gz KLWZIUHIGJBYFO-UHFFFAOYSA-N 0 0 534.546 5.113 50 5 KKBARN CCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103021194 555212484 /nfs/dbraw/zinc/21/24/84/555212484.db2.gz XNSIGPWBYFQREH-UKTHLTGXSA-N 0 0 565.692 5.505 50 5 KKBARN C[C@@H](CCc1ccccc1)NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103053728 555235412 /nfs/dbraw/zinc/23/54/12/555235412.db2.gz FUUYBSKGMMQUCD-KRWDZBQOSA-N 0 0 580.888 5.344 50 5 KKBARN Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)O[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000103055261 555236789 /nfs/dbraw/zinc/23/67/89/555236789.db2.gz NCYCKADOPYYDJV-QSYFUGGGSA-N 0 0 537.787 5.692 50 5 KKBARN Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000103055255 555236797 /nfs/dbraw/zinc/23/67/97/555236797.db2.gz NCYCKADOPYYDJV-PLWJUESGSA-N 0 0 537.787 5.692 50 5 KKBARN C[C@H](OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000103056756 555237659 /nfs/dbraw/zinc/23/76/59/555237659.db2.gz TYIKMMCMWMWVIH-HNNXBMFYSA-N 0 0 528.439 6.123 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)[C@H]5CCC[C@@H](OC)C5)CC4)n3c2)c1 ZINC000103065701 555246111 /nfs/dbraw/zinc/24/61/11/555246111.db2.gz AROCCGPCSRWWPY-LITSAYRRSA-N 0 0 597.716 5.825 50 5 KKBARN CCCCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(F)cc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103068740 555249497 /nfs/dbraw/zinc/24/94/97/555249497.db2.gz NYNQSDGVMOQHOU-RUZDIDTESA-N 0 0 530.021 5.865 50 5 KKBARN Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)O[C@H](C)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000103071018 555251674 /nfs/dbraw/zinc/25/16/74/555251674.db2.gz IJJPWVAVAKUSNR-PLSXKVAHSA-N 0 0 537.787 5.692 50 5 KKBARN COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C2CC2)cc1 ZINC000103079190 555257919 /nfs/dbraw/zinc/25/79/19/555257919.db2.gz PIZJHVWJJIBKOL-LICLKQGHSA-N 0 0 552.631 5.360 50 5 KKBARN C[C@@H](OC(=O)c1c2c(nc3ccccc31)/C(=C/c1c(F)cccc1Cl)CC2)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000103079768 555258342 /nfs/dbraw/zinc/25/83/42/555258342.db2.gz MHVMGOQKQCUKMM-WECAROLCSA-N 0 0 545.954 6.606 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C\c1cc(OC)c(OC)c(OC)c1)CC2 ZINC000103081502 555260167 /nfs/dbraw/zinc/26/01/67/555260167.db2.gz XDOZUWKQQQNPHE-UYRXBGFRSA-N 0 0 599.596 5.460 50 5 KKBARN Cc1cc(NC(=O)COC(=O)c2c3ccccc3nc3c2C[C@@H](C(C)(C)C)C/C3=C/c2cccs2)c([N+](=O)[O-])cc1C ZINC000103081847 555260929 /nfs/dbraw/zinc/26/09/29/555260929.db2.gz LZPANSKBHSXCDT-DYEBDLIZSA-N 0 0 583.710 7.766 50 5 KKBARN C[C@H](Sc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCC3)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000103082883 555261715 /nfs/dbraw/zinc/26/17/15/555261715.db2.gz WRBQHVWVZJSWEH-INIZCTEOSA-N 0 0 569.108 6.260 50 5 KKBARN Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1c2ccccc2nc2c1CCCC2=Cc1cccc([N+](=O)[O-])c1 ZINC000103083539 555262409 /nfs/dbraw/zinc/26/24/09/555262409.db2.gz CYFWYBBMERRGAZ-LCMCWVSWSA-N 0 0 545.595 7.238 50 5 KKBARN Cc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1 ZINC000103084010 555262808 /nfs/dbraw/zinc/26/28/08/555262808.db2.gz QJSOYCHICJNAPZ-HAVVHWLPSA-N 0 0 535.600 6.741 50 5 KKBARN Cc1ccc(NC(=O)[C@H](OC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc32)c2ccccc2)c([N+](=O)[O-])c1 ZINC000103083962 555262812 /nfs/dbraw/zinc/26/28/12/555262812.db2.gz 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COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2ccccc2)cc1 ZINC000150411483 571483710 /nfs/dbraw/zinc/48/37/10/571483710.db2.gz SVAJNYSEVAGJGK-MUUNZHRXSA-N 0 0 667.773 5.954 50 5 KKBARN COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2C)cc1 ZINC000150411703 571484127 /nfs/dbraw/zinc/48/41/27/571484127.db2.gz KPARINMZQHGBEC-SANMLTNESA-N 0 0 678.569 5.203 50 5 KKBARN CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2-c2ccc(Cl)c(Cl)c2)s1 ZINC000150412839 571484519 /nfs/dbraw/zinc/48/45/19/571484519.db2.gz PHJBYKAUBUTVKW-UHFFFAOYSA-N 0 0 639.572 5.415 50 5 KKBARN COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000150413913 571484969 /nfs/dbraw/zinc/48/49/69/571484969.db2.gz PTJSQLMMPYEKSG-UHSYMONFSA-N 0 0 636.129 6.468 50 5 KKBARN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(Oc2c(F)c(F)c(Oc3ccc(N4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)cc3)c(F)c2F)cc1 ZINC000150414833 571485380 /nfs/dbraw/zinc/48/53/80/571485380.db2.gz RYEURLDZHNUVRA-UHFFFAOYSA-N 0 0 714.496 7.245 50 5 KKBARN O=[N+]([O-])c1ccc(-c2[nH]c(-c3cccc([N+](=O)[O-])c3)nc2-c2ccc(Oc3ccc(-c4nc(-c5cccc([N+](=O)[O-])c5)[nH]c4-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000150415368 571485521 /nfs/dbraw/zinc/48/55/21/571485521.db2.gz SAYCEUGJDSCYSF-UHFFFAOYSA-N 0 0 786.717 10.560 50 5 KKBARN O=c1c2ccccc2nc(SCc2cccc([N+](=O)[O-])c2)n1CCn1c(=O)c2ccccc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000150425118 571489577 /nfs/dbraw/zinc/48/95/77/571489577.db2.gz FOCRXVUQUXSDBQ-UHFFFAOYSA-N 0 0 652.714 6.208 50 5 KKBARN COc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(C)cc3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150427360 571491632 /nfs/dbraw/zinc/49/16/32/571491632.db2.gz CRSOZDGWTRPGGO-MUUNZHRXSA-N 0 0 667.773 5.954 50 5 KKBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(=O)/c(=C\c3ccccc3OCc3cccc([N+](=O)[O-])c3)sc2=N1 ZINC000150429592 571492804 /nfs/dbraw/zinc/49/28/04/571492804.db2.gz LFCVMBAPPVIDNR-ASUJOLEISA-N 0 0 637.117 6.015 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nnc(CNC(=O)COc3ccccc3)n1-c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000150429994 571492913 /nfs/dbraw/zinc/49/29/13/571492913.db2.gz AAGFCRQZMDDOHQ-IBGZPJMESA-N 0 0 664.766 5.107 50 5 KKBARN COc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4cc5c(cc4nc3SCc3ccc([N+](=O)[O-])cc3)OCO5)cc2)cc1OC ZINC000150430261 571493171 /nfs/dbraw/zinc/49/31/71/571493171.db2.gz SNXXYTYAAZZRPG-UHFFFAOYSA-N 0 0 654.701 5.364 50 5 KKBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1ccccc1 ZINC000150431762 571493682 /nfs/dbraw/zinc/49/36/82/571493682.db2.gz KSAYUIJZVIJZRM-GOSISDBHSA-N 0 0 631.633 5.907 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@@H]2[C@@H]1c1ccc(Br)cc1 ZINC000150431582 571493695 /nfs/dbraw/zinc/49/36/95/571493695.db2.gz OOCCWTBJFYDRNB-IOGDKGLISA-N 0 0 629.736 8.210 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2ccc(F)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000150431437 571493721 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O=C(Nc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 ZINC000150481220 571512463 /nfs/dbraw/zinc/51/24/63/571512463.db2.gz JXDOMQFHSCTUKQ-UHFFFAOYSA-N 0 0 740.603 7.008 50 5 KKBARN COc1cc([C@@H]2c3c(C)nn(-c4ccc(S(=O)(=O)c5ccc(C(C)C)cc5)cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000150482773 571513458 /nfs/dbraw/zinc/51/34/58/571513458.db2.gz XTPGAWNMURVFAB-LDLOPFEMSA-N 0 0 832.917 8.371 50 5 KKBARN O=C(Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000150484454 571514979 /nfs/dbraw/zinc/51/49/79/571514979.db2.gz JVBPPGPKQHUONO-VBSNSAIWSA-N 0 0 671.529 6.191 50 5 KKBARN O=C(Nc1cccc(S[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)C(=Cc1c(F)cccc1Br)NC(=O)c1ccccc1 ZINC000150484701 571515079 /nfs/dbraw/zinc/51/50/79/571515079.db2.gz CCIYQWMALUUZJL-WAWVYTBHSA-N 0 0 689.519 6.330 50 5 KKBARN 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ZINC000001751143 551693362 /nfs/dbraw/zinc/69/33/62/551693362.db2.gz JPXMHWGNTBKZTR-SUAMDDGLSA-N 0 0 572.067 6.202 50 5 KKBARN O=C(Oc1ccc2c(=O)c(-c3cccc4ccccc43)c(C(F)(F)F)oc2c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000001770088 551695765 /nfs/dbraw/zinc/69/57/65/551695765.db2.gz UNBXZLJKVPDUJZ-UHFFFAOYSA-N 0 0 539.849 7.413 50 5 KKBARN O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001771773 551696540 /nfs/dbraw/zinc/69/65/40/551696540.db2.gz MNXFLXYWDUZAGL-UHFFFAOYSA-N 0 0 555.848 7.538 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N(CCCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000001772164 551696703 /nfs/dbraw/zinc/69/67/03/551696703.db2.gz LMQPYILNMKOMTB-UHFFFAOYSA-N 0 0 512.349 5.625 50 5 KKBARN CCOC(=O)c1c2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])ccc2oc1-c1ccccc1 ZINC000001793746 551702225 /nfs/dbraw/zinc/70/22/25/551702225.db2.gz DNLQHQPWCLPPGJ-UHFFFAOYSA-N 0 0 516.384 6.904 50 5 KKBARN O=C(CS(=O)(=O)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-])Nc1cc(C(F)(F)F)ccc1Cl ZINC000001794514 551702326 /nfs/dbraw/zinc/70/23/26/551702326.db2.gz KVVBURWPBKBLKM-UHFFFAOYSA-N 0 0 522.832 5.291 50 5 KKBARN O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000001807420 551704761 /nfs/dbraw/zinc/70/47/61/551704761.db2.gz SLSFNNUKUAMROA-UHFFFAOYSA-N 0 0 550.239 6.494 50 5 KKBARN Cc1ccc(-c2ccc(/C=c3/sc4n(c3=O)[C@@H](c3ccccc3Cl)C3=C(N=4)c4ccccc4CC3)o2)cc1[N+](=O)[O-] ZINC000001815432 551707404 /nfs/dbraw/zinc/70/74/04/551707404.db2.gz FJARCURRMDMBNY-UAMLYEQYSA-N 0 0 580.065 6.449 50 5 KKBARN COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccccc5)cc([N+](=O)[O-])c4)c(Cl)c3N2)cc1 ZINC000001818950 551708450 /nfs/dbraw/zinc/70/84/50/551708450.db2.gz SEDJFKVBFJEBFV-FCHUYYIVSA-N 0 0 587.942 7.158 50 5 KKBARN COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccccc5)cc([N+](=O)[O-])c4)c(Cl)c3N2)cc1 ZINC000001818949 551708452 /nfs/dbraw/zinc/70/84/52/551708452.db2.gz SEDJFKVBFJEBFV-FGZHOGPDSA-N 0 0 587.942 7.158 50 5 KKBARN CC(C)(C)[C@H]1CCc2c(sc3c2c2nnc(SCc4ccccc4)n2c2nnc(SCc4ccccc4)n32)C1 ZINC000001827083 551710369 /nfs/dbraw/zinc/71/03/69/551710369.db2.gz SENZRTRITAPCGU-NRFANRHFSA-N 0 0 570.813 7.722 50 5 KKBARN CCOC(=O)c1oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2c(=O)c1-c1ccc(Br)cc1 ZINC000001856198 551716155 /nfs/dbraw/zinc/71/61/55/551716155.db2.gz ZVWZNEJLDCUQIA-UHFFFAOYSA-N 0 0 538.306 5.527 50 5 biogenic KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3ccc(Cl)cc3)cc2C(F)(F)F)c1Cl ZINC000001858636 551716691 /nfs/dbraw/zinc/71/66/91/551716691.db2.gz NUQAOTBLAUAECF-UHFFFAOYSA-N 0 0 588.329 7.675 50 5 KKBARN COc1ccccc1N=C1Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000001861807 551717119 /nfs/dbraw/zinc/71/71/19/551717119.db2.gz XXZMTSYDHDBEHT-LJAQVGFWSA-N 0 0 555.598 6.893 50 5 KKBARN CC(C)(c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000001864492 551717745 /nfs/dbraw/zinc/71/77/45/551717745.db2.gz AIGAJGQZLGJQDP-UHFFFAOYSA-N 0 0 560.475 7.230 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3cc(C)ccc3C)C1=N2 ZINC000001875859 551722260 /nfs/dbraw/zinc/72/22/60/551722260.db2.gz RWNNVOMXVMOEPZ-SSEXGKCCSA-N 0 0 553.626 7.501 50 5 KKBARN CC(C)[C@H]1Cc2c(sc3c2c2nnc(SCc4ccccc4)n2c2nnc(SCc4ccccc4)n32)CO1 ZINC000001881808 551724384 /nfs/dbraw/zinc/72/43/84/551724384.db2.gz VWUHZMJUWROMOO-OAQYLSRUSA-N 0 0 558.758 6.669 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3cccc(Cl)c3)C1=N2 ZINC000001900933 551730900 /nfs/dbraw/zinc/73/09/00/551730900.db2.gz DXSKXMNRECJVCF-NDEPHWFRSA-N 0 0 560.017 7.538 50 5 KKBARN CCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000001900963 551730907 /nfs/dbraw/zinc/73/09/07/551730907.db2.gz JNSTVTZNCGXTDM-JGCGQSQUSA-N 0 0 581.680 8.227 50 5 KKBARN COc1ccc(-c2c(=O)c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3oc2C(F)(F)F)cc1OC ZINC000001940989 551734905 /nfs/dbraw/zinc/73/49/05/551734905.db2.gz YLDHRSOGBAHVDN-UHFFFAOYSA-N 0 0 501.413 5.983 50 5 KKBARN CCOC(=O)c1c(N[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000002071618 551747569 /nfs/dbraw/zinc/74/75/69/551747569.db2.gz HRPLMUBSPZQGOB-LJQANCHMSA-N 0 0 520.822 5.250 50 5 KKBARN CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccccc1-2 ZINC000002073900 551748269 /nfs/dbraw/zinc/74/82/69/551748269.db2.gz KXGKDCBVSCQNPA-DEOSSOPVSA-N 0 0 503.584 6.882 50 5 KKBARN COc1cc(/C=C2/N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(I)c1OCc1ccc(F)cc1 ZINC000002083991 551753657 /nfs/dbraw/zinc/75/36/57/551753657.db2.gz FLPPLIKBZYIFRO-KEBDBYFISA-N 0 0 588.329 5.579 50 5 KKBARN O=C1c2cc(I)ccc2N[C@H](c2ccc([N+](=O)[O-])s2)N1c1ccc(Cl)cc1 ZINC000002085847 551755737 /nfs/dbraw/zinc/75/57/37/551755737.db2.gz BBLZYAOITYHMLV-KRWDZBQOSA-N 0 0 511.728 5.685 50 5 KKBARN Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Oc2ccc3c4ccccc4c(=O)oc3c2C)cc1 ZINC000002092951 551759566 /nfs/dbraw/zinc/75/95/66/551759566.db2.gz VTNYARNCVYXAQF-AREMUKBSSA-N 0 0 527.598 5.058 50 5 KKBARN COc1ccc2c3ccc(OC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OCc4ccccc4)cc3oc(=O)c2c1 ZINC000002094270 551760287 /nfs/dbraw/zinc/76/02/87/551760287.db2.gz ZLNJVIKFWHLMLD-LJAQVGFWSA-N 0 0 562.578 5.879 50 5 biogenic KKBARN CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3ccc(OC)cc3c(=O)oc2c1C ZINC000002094658 551760702 /nfs/dbraw/zinc/76/07/02/551760702.db2.gz NYYVEFIOGFAQSB-XMMPIXPASA-N 0 0 503.551 5.654 50 5 biogenic KKBARN CCCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)N(C(C)=O)c1ccccc1-2 ZINC000002094890 551761092 /nfs/dbraw/zinc/76/10/92/551761092.db2.gz VSFNEOYYHHUPEF-SANMLTNESA-N 0 0 531.594 6.433 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)c1ccc(COc2ccc(Cl)cc2Cl)o1 ZINC000002112440 551768310 /nfs/dbraw/zinc/76/83/10/551768310.db2.gz KVXYXFJFNDUIAJ-UHFFFAOYSA-N 0 0 533.751 7.772 50 5 KKBARN Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccc(COc4cc(Cl)ccc4Cl)o3)cc([N+](=O)[O-])c2)c1 ZINC000002112985 551768508 /nfs/dbraw/zinc/76/85/08/551768508.db2.gz KGNQYWYWLDUDFC-UHFFFAOYSA-N 0 0 541.387 8.043 50 5 KKBARN CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3ccc(OC)cc3c(=O)oc2c1C ZINC000002147782 551776546 /nfs/dbraw/zinc/77/65/46/551776546.db2.gz JQBYQHSTUUAWQB-DEOSSOPVSA-N 0 0 523.607 5.014 50 5 biogenic KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@H]1c1cccc(OC)c1OCC ZINC000002176875 551783458 /nfs/dbraw/zinc/78/34/58/551783458.db2.gz VVBNXVNRDWDPIQ-DDBFQISPSA-N 0 0 578.690 5.512 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c(=O)n1CCc1ccccc1 ZINC000002199582 551792462 /nfs/dbraw/zinc/79/24/62/551792462.db2.gz AXRCSBVOXXFKDR-UHFFFAOYSA-N 0 0 523.596 6.627 50 5 KKBARN CCCOc1ccc(Cn2c3nc4ccccc4nc3c3cc(Br)cc(Br)c32)cc1 ZINC000002201254 551792690 /nfs/dbraw/zinc/79/26/90/551792690.db2.gz NMFZIHXVVMRQDG-UHFFFAOYSA-N 0 0 525.244 7.100 50 5 KKBARN CCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)c2ccccc2n3CC)c1=O ZINC000002208563 551793619 /nfs/dbraw/zinc/79/36/19/551793619.db2.gz UYTZWLJHYWHJST-UHFFFAOYSA-N 0 0 514.633 6.910 50 5 KKBARN Cc1cc(C)cc(-n2c(C)nc3c(c4nc5ccccc5nc4n3-c3ccc(Cl)c(Cl)c3)c2=O)c1 ZINC000002214324 551794598 /nfs/dbraw/zinc/79/45/98/551794598.db2.gz JEMQCEPLBRWXBW-UHFFFAOYSA-N 0 0 500.389 6.505 50 5 KKBARN Cc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2Cl)c3=O)cc1Cl ZINC000002254281 551802469 /nfs/dbraw/zinc/80/24/69/551802469.db2.gz GBENJLIESQFEBS-UHFFFAOYSA-N 0 0 500.389 6.256 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c(=O)n1CCc1ccccc1 ZINC000002284727 551806674 /nfs/dbraw/zinc/80/66/74/551806674.db2.gz UCNHOCZKIFDUCZ-UHFFFAOYSA-N 0 0 524.422 5.851 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c(=O)n1CCc1ccccc1 ZINC000002300050 551807643 /nfs/dbraw/zinc/80/76/43/551807643.db2.gz WYKCTLLNLQXQGU-UHFFFAOYSA-N 0 0 500.389 6.142 50 5 KKBARN CCCCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)c2ccccc2n3CC)c1=O ZINC000002301238 551808103 /nfs/dbraw/zinc/80/81/03/551808103.db2.gz XMEIERBGQIUZBG-UHFFFAOYSA-N 0 0 542.687 7.554 50 5 KKBARN c1ccc(CSc2nnc3c4c5c(sc4n4c(SCc6ccccc6)nnc4n23)CCC5)cc1 ZINC000002269864 552085722 /nfs/dbraw/zinc/08/57/22/552085722.db2.gz MREBNHPMSKZYET-UHFFFAOYSA-N 0 0 500.678 6.060 50 5 KKBARN Cc1ccc2c(c1)[C@@](C)(c1ccccc1)CC(C)(C)N2C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000002268802 552085796 /nfs/dbraw/zinc/08/57/96/552085796.db2.gz JHWZSBRSBBTCNL-MUUNZHRXSA-N 0 0 505.039 7.906 50 5 KKBARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000002276118 552086680 /nfs/dbraw/zinc/08/66/80/552086680.db2.gz QDHIJOWZZZDWPP-SANMLTNESA-N 0 0 501.518 5.375 50 5 KKBARN CCOC(=O)c1c2nc3ccccc3nc2n(-c2ccccc2C)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000002281681 552086932 /nfs/dbraw/zinc/08/69/32/552086932.db2.gz GAWJCOBPKWGAFU-FOCLMDBBSA-N 0 0 521.533 5.619 50 5 KKBARN O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000002322508 552094444 /nfs/dbraw/zinc/09/44/44/552094444.db2.gz ARFPDNHPVKDBPQ-CILKRHGOSA-N 0 0 541.563 5.451 50 5 KKBARN CCC[C@@H]1c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2N=C2C(Nc3ccc(C)cc3)=Nc3ccccc3N21 ZINC000002343034 552098305 /nfs/dbraw/zinc/09/83/05/552098305.db2.gz GZVGRDREJJDUNX-RUZDIDTESA-N 0 0 505.582 6.944 50 5 KKBARN O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000002351888 552100187 /nfs/dbraw/zinc/10/01/87/552100187.db2.gz YICNLHWKAYOZNJ-UHFFFAOYSA-N 0 0 515.378 6.036 50 5 KKBARN Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2c1 ZINC000002354843 552100722 /nfs/dbraw/zinc/10/07/22/552100722.db2.gz QRVJBISTFDSVIT-UHFFFAOYSA-N 0 0 519.351 6.229 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc21)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002368908 552104872 /nfs/dbraw/zinc/10/48/72/552104872.db2.gz JDBMPMIZGAKWFR-UHFFFAOYSA-N 0 0 525.742 6.266 50 5 KKBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cccc(I)c2)c1=O ZINC000002418260 552115474 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COc1ccc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)cc1[N+](=O)[O-] ZINC000002934542 552227223 /nfs/dbraw/zinc/22/72/23/552227223.db2.gz MWMVSTHOAPDTCV-UHFFFAOYSA-N 0 0 502.708 6.080 50 5 KKBARN COc1ccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC)c(OC)c2)cc1OC ZINC000002951152 552229317 /nfs/dbraw/zinc/22/93/17/552229317.db2.gz SEHNBMHXXGMLJC-UHFFFAOYSA-N 0 0 520.567 5.441 50 5 KKBARN COc1ccc(CCNC(=O)c2ccc3c4nc5ccccc5n4c(SCc4ccc(F)cc4)nc3c2)cc1OC ZINC000002959538 552233074 /nfs/dbraw/zinc/23/30/74/552233074.db2.gz SKKSSUDIZIMLHO-UHFFFAOYSA-N 0 0 566.658 6.457 50 5 KKBARN O=C(c1ccc2c3nc4ccccc4n3c(=S)[nH]c2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000002959569 552233078 /nfs/dbraw/zinc/23/30/78/552233078.db2.gz PIGFAVJNUGNVOL-UHFFFAOYSA-N 0 0 507.541 5.679 50 5 KKBARN COc1cccc(NC(=O)CSc2nc3c4cc([N+](=O)[O-])ccc4sc3c(=O)n2Cc2ccc(C)cc2)c1 ZINC000002961676 552233845 /nfs/dbraw/zinc/23/38/45/552233845.db2.gz ZTZCHDURAQKSCG-UHFFFAOYSA-N 0 0 546.630 5.616 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)n1-c1ccc([N+](=O)[O-])cc1)Nc1nc2ccccc2s1 ZINC000002965838 552236100 /nfs/dbraw/zinc/23/61/00/552236100.db2.gz GOAAQIRZTRUKIS-UHFFFAOYSA-N 0 0 598.041 5.239 50 5 KKBARN O=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O ZINC000002981406 552250455 /nfs/dbraw/zinc/25/04/55/552250455.db2.gz VUUFPMPFOCCKKS-UHFFFAOYSA-N 0 0 571.614 7.466 50 5 KKBARN COc1ccc(C(F)(F)F)cc1NC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1 ZINC000002998300 552251996 /nfs/dbraw/zinc/25/19/96/552251996.db2.gz RWPCJNYXLBPODA-UHFFFAOYSA-N 0 0 500.351 6.686 50 5 KKBARN COc1cc2c(cc1OC)[C@H](COc1cccc(C(F)(F)F)c1)N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000003006816 552254058 /nfs/dbraw/zinc/25/40/58/552254058.db2.gz HRMTYHIXQPAFSM-QFIPXVFZSA-N 0 0 516.472 5.449 50 5 KKBARN CCOC(=O)c1sc2nc(SCc3cccc([N+](=O)[O-])c3)n(CCC3=CCCCC3)c(=O)c2c1C ZINC000003010656 552256872 /nfs/dbraw/zinc/25/68/72/552256872.db2.gz CXQCYLKHUPYYOV-UHFFFAOYSA-N 0 0 513.641 6.034 50 5 KKBARN O=C(Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3)c2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000003014434 552260914 /nfs/dbraw/zinc/26/09/14/552260914.db2.gz RAJJVCDJENMWCJ-UHFFFAOYSA-N 0 0 590.548 7.592 50 5 KKBARN COc1ccccc1NC(=O)c1ccc(SCC(=O)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000003020890 552263782 /nfs/dbraw/zinc/26/37/82/552263782.db2.gz YORIFVFYWMYLJZ-UHFFFAOYSA-N 0 0 527.602 5.854 50 5 KKBARN Cc1ccc(NC(=O)c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C(=O)c2ccccc2)c1 ZINC000003092841 552286921 /nfs/dbraw/zinc/28/69/21/552286921.db2.gz HZSNQNIUHHWEQB-UHFFFAOYSA-N 0 0 513.937 6.292 50 5 KKBARN COc1ccc(CSc2ccc(Sc3ccc(SCc4ccc(OC)c([N+](=O)[O-])c4)cc3)cc2)cc1[N+](=O)[O-] ZINC000003094677 552287214 /nfs/dbraw/zinc/28/72/14/552287214.db2.gz VCHUXWMWEITZRV-UHFFFAOYSA-N 0 0 580.709 8.256 50 5 KKBARN O=C(Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000003100670 552288157 /nfs/dbraw/zinc/28/81/57/552288157.db2.gz KGTSRBAHJQWTLH-UHFFFAOYSA-N 0 0 539.529 6.284 50 5 KKBARN Cc1c(C(=O)Nc2cc(Oc3cc(C)cc(C(C)C)c3)cc([N+](=O)[O-])c2)c(-c2ccccc2)nn1-c1ccccc1 ZINC000003139624 552294233 /nfs/dbraw/zinc/29/42/33/552294233.db2.gz IIZYGXCACAKVHU-UHFFFAOYSA-N 0 0 546.627 8.232 50 5 KKBARN O=C(Nc1ccccc1)c1cc(C(=O)Nc2ccccc2)cc(C(=O)Nc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000003142873 552295347 /nfs/dbraw/zinc/29/53/47/552295347.db2.gz AXKQHTBQTIXFOQ-UHFFFAOYSA-N 0 0 588.645 7.503 50 5 KKBARN O=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1ccc2c(c1)C(=O)N(c1nccs1)C2=O ZINC000003144054 552296453 /nfs/dbraw/zinc/29/64/53/552296453.db2.gz PZVBIWRELKFLCG-UHFFFAOYSA-N 0 0 502.533 5.255 50 5 KKBARN O=c1oc(-c2ccccc2[N+](=O)[O-])nc2ccc(Cc3ccc4nc(-c5ccccc5[N+](=O)[O-])oc(=O)c4c3)cc12 ZINC000003144338 552296642 /nfs/dbraw/zinc/29/66/42/552296642.db2.gz UUEAKPJVXNDKGE-UHFFFAOYSA-N 0 0 548.467 5.431 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl ZINC000003148824 552297532 /nfs/dbraw/zinc/29/75/32/552297532.db2.gz UAAMHMAFFRDURS-HNNXBMFYSA-N 0 0 546.647 5.323 50 5 KKBARN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000003162367 552297684 /nfs/dbraw/zinc/29/76/84/552297684.db2.gz HQPRPEIZUAJRPI-UHFFFAOYSA-N 0 0 521.377 6.132 50 5 KKBARN O=c1oc2ccc3ccccc3c2cc1-c1csc(-c2nc(-c3ccc(Br)cc3)cs2)n1 ZINC000003165074 552297981 /nfs/dbraw/zinc/29/79/81/552297981.db2.gz DCSYSWOXXPLEQA-UHFFFAOYSA-N 0 0 517.429 7.623 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1c2ccccc2N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1 ZINC000003184124 552301131 /nfs/dbraw/zinc/30/11/31/552301131.db2.gz TZHRTHXFBYXBTA-AREMUKBSSA-N 0 0 560.835 7.923 50 5 KKBARN O=C(Cc1ccc(Cl)c([N+](=O)[O-])c1)OC[C@@H]1[C@@H](COC(=O)Cc2ccc(Cl)c([N+](=O)[O-])c2)C1(Cl)Cl ZINC000003201501 552304084 /nfs/dbraw/zinc/30/40/84/552304084.db2.gz BILUXFIFILGVIY-ZIAGYGMSSA-N 0 0 566.177 5.101 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 ZINC000003224244 552311758 /nfs/dbraw/zinc/31/17/58/552311758.db2.gz UYWHXFDUTGRVJJ-KAPURRDVSA-N 0 0 591.418 5.802 50 5 KKBARN O=c1c2c3c(sc2nc2c4ccccc4c(SC(c4ccccc4)c4ccccc4)nn12)CCCC3 ZINC000003253440 552323515 /nfs/dbraw/zinc/32/35/15/552323515.db2.gz NNCAPLJIEITHAK-UHFFFAOYSA-N 0 0 505.668 7.218 50 5 KKBARN Cc1cc(Br)c(OCc2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2)c(Br)c1 ZINC000003267376 552330069 /nfs/dbraw/zinc/33/00/69/552330069.db2.gz YHKSFBHBRHIPRV-UHFFFAOYSA-N 0 0 535.188 6.364 50 5 KKBARN CCCCCOC(=O)c1c2nc3ccccc3nc2n(-c2cccc([N+](=O)[O-])c2)c1NC(=O)/C=C/c1ccccc1 ZINC000003267766 552330543 /nfs/dbraw/zinc/33/05/43/552330543.db2.gz LRGIPFVAGMYLNQ-ISLYRVAYSA-N 0 0 549.587 6.481 50 5 KKBARN O=C(COC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1)c1ccc(Cl)s1 ZINC000003279112 552335111 /nfs/dbraw/zinc/33/51/11/552335111.db2.gz UDDZMTXCQGBNIN-UHFFFAOYSA-N 0 0 520.906 5.303 50 5 KKBARN CC(C)Cn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000003290285 552340487 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/nfs/dbraw/zinc/36/62/26/552366226.db2.gz MEJDUPJNPRLAKF-UHFFFAOYSA-N 0 0 503.483 5.457 50 5 KKBARN O=C1/C(=C\c2ccco2)N=C(SCc2cc([N+](=O)[O-])cc3c2OCOC3)N1c1ccc(OC(F)F)cc1 ZINC000003364983 552373075 /nfs/dbraw/zinc/37/30/75/552373075.db2.gz BPIVWSRCTGMPMN-KEBDBYFISA-N 0 0 529.477 5.333 50 5 KKBARN O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1 ZINC000003368003 552374369 /nfs/dbraw/zinc/37/43/69/552374369.db2.gz HVFHHQYGBXYBJX-IBGZPJMESA-N 0 0 523.945 7.349 50 5 KKBARN O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003584654 552391554 /nfs/dbraw/zinc/39/15/54/552391554.db2.gz QVZMIPNRGLNFAU-UHFFFAOYSA-N 0 0 507.329 7.177 50 5 KKBARN COc1ccc([C@H]2[C@H](C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000003661442 552407344 /nfs/dbraw/zinc/40/73/44/552407344.db2.gz CDFWYJPDZNCRKO-WDYNHAJCSA-N 0 0 555.562 5.871 50 5 KKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nnc(-c2cccc(Br)c2)n1-c1ccccc1 ZINC000003663806 552408109 /nfs/dbraw/zinc/40/81/09/552408109.db2.gz MNOXVDRGTYOIBX-UHFFFAOYSA-N 0 0 521.318 6.775 50 5 KKBARN NS(=O)(=O)c1ccc(CCn2c(-c3cccc([N+](=O)[O-])c3)cs/c2=N\c2cccc(C(F)(F)F)c2)cc1 ZINC000003668578 552409913 /nfs/dbraw/zinc/40/99/13/552409913.db2.gz YZKMLXQQWQITJU-FAJYDZGRSA-N 0 0 548.568 5.266 50 5 KKBARN Cc1ccc(-c2nnc(-c3ccc(Oc4ccc(-c5nnc(-c6ccc(C)c([N+](=O)[O-])c6)o5)cc4)cc3)o2)cc1[N+](=O)[O-] ZINC000003669269 552410450 /nfs/dbraw/zinc/41/04/50/552410450.db2.gz DKHVBFHUBHGQTR-UHFFFAOYSA-N 0 0 576.525 7.346 50 5 KKBARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)o1 ZINC000003764367 552413795 /nfs/dbraw/zinc/41/37/95/552413795.db2.gz YCBQCTFJKVZHSO-ODCIPOBUSA-N 0 0 514.899 5.482 50 5 KKBARN O=[N+]([O-])c1cc(Br)c2nsnc2c1Sc1nnc2c3ccccc3nc(-c3ccccc3)n12 ZINC000003770941 552416237 /nfs/dbraw/zinc/41/62/37/552416237.db2.gz XVZKBGXLMBFKNH-UHFFFAOYSA-N 0 0 536.396 5.771 50 5 KKBARN O=C(Oc1ccc(C(c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000004017301 552428326 /nfs/dbraw/zinc/42/83/26/552428326.db2.gz VELPWSRYQPYFSM-UHFFFAOYSA-N 0 0 634.441 7.352 50 5 KKBARN NC(=O)C1CCN(C(=O)c2ccc3c4nc5ccccc5n4c(SCC(=O)c4ccc(Br)cc4)nc3c2)CC1 ZINC000004019735 552429800 /nfs/dbraw/zinc/42/98/00/552429800.db2.gz FDEJZPLAUYVJNS-UHFFFAOYSA-N 0 0 602.514 5.111 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000004081323 552433696 /nfs/dbraw/zinc/43/36/96/552433696.db2.gz NDDIJDFNYGSQHK-HWWKNPRSSA-N 0 0 523.077 6.227 50 5 KKBARN O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(Sc3cccc4cccnc43)c2)CC1 ZINC000004083483 552434148 /nfs/dbraw/zinc/43/41/48/552434148.db2.gz XXWCMEITGQBESA-UHFFFAOYSA-N 0 0 504.999 5.910 50 5 KKBARN O=C(COc1ccc(-c2ccccc2)cc1Br)Nc1ccc([N+](=O)[O-])cc1Br ZINC000004290081 552456520 /nfs/dbraw/zinc/45/65/20/552456520.db2.gz OPAMSCXAGOBBGV-UHFFFAOYSA-N 0 0 506.150 5.804 50 5 KKBARN O=C(c1ccccc1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000004417850 552459742 /nfs/dbraw/zinc/45/97/42/552459742.db2.gz YXQFNZKRHRLICH-HHHXNRCGSA-N 0 0 593.437 6.857 50 5 KKBARN CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](C)c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004534082 552463876 /nfs/dbraw/zinc/46/38/76/552463876.db2.gz LIKGQASPYMHUMB-KKUFMJEISA-N 0 0 513.675 8.362 50 5 KKBARN COc1ccc(Nc2nc(/C=C/c3cccc([N+](=O)[O-])c3)c([N+](=O)[O-])c(Nc3ccc(OC)cc3)n2)cc1 ZINC000006136726 552542584 /nfs/dbraw/zinc/54/25/84/552542584.db2.gz PLZUMLLQEFPJJH-GIDUJCDVSA-N 0 0 514.498 5.968 50 5 KKBARN Cc1oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c(=O)c1Oc1ccccc1 ZINC000006142584 552543910 /nfs/dbraw/zinc/54/39/10/552543910.db2.gz RTJFCMCIZPPWEL-UHFFFAOYSA-N 0 0 502.357 6.521 50 5 KKBARN O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1ncc(Cc2ccc(Cl)cc2)s1 ZINC000006161492 552553642 /nfs/dbraw/zinc/55/36/42/552553642.db2.gz AKQHGULQLKNYQG-UHFFFAOYSA-N 0 0 563.064 6.274 50 5 KKBARN O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1 ZINC000006161495 552553680 /nfs/dbraw/zinc/55/36/80/552553680.db2.gz MPRQABLAZOAQNT-UHFFFAOYSA-N 0 0 597.509 6.927 50 5 KKBARN COc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)c([N+](=O)[O-])c1 ZINC000006164024 552556070 /nfs/dbraw/zinc/55/60/70/552556070.db2.gz UJIVCWIHDSLBMT-IBGZPJMESA-N 0 0 593.203 5.020 50 5 KKBARN CCOc1ccc(C2=N/C(=C/c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)C(=O)O2)cc1OCC ZINC000006270616 552575833 /nfs/dbraw/zinc/57/58/33/552575833.db2.gz SUXDQHJWTBMJSH-UYRXBGFRSA-N 0 0 547.614 6.498 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1Oc1ncccc1[N+](=O)[O-] ZINC000006289383 552578760 /nfs/dbraw/zinc/57/87/60/552578760.db2.gz JVOIOYHPRMNVFJ-KEBDBYFISA-N 0 0 515.906 5.820 50 5 KKBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccc(C(=O)OCC)cc2)sc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000006599919 552601692 /nfs/dbraw/zinc/60/16/92/552601692.db2.gz IIJKTHIJWINLQD-UHFFFAOYSA-N 0 0 539.566 5.131 50 5 KKBARN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)CCCC2(C)C ZINC000008221206 552984952 /nfs/dbraw/zinc/98/49/52/552984952.db2.gz RVCRIPILOFSMFG-MLLMWRMGSA-N 0 0 552.887 11.817 50 5 biogenic,in-vitro KKBARN COc1ccc(/C=C2\CCCC3=C2N=c2s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n2[C@@H]3c2ccc(OC)cc2)cc1 ZINC000008383483 552986873 /nfs/dbraw/zinc/98/68/73/552986873.db2.gz JJCOIPWPCWJDCS-KGRNFQOISA-N 0 0 565.651 5.408 50 5 KKBARN O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)ccc1Sc1nc2ccccc2s1 ZINC000008384872 552990077 /nfs/dbraw/zinc/99/00/77/552990077.db2.gz QWMDPFRMIZNIMF-UHFFFAOYSA-N 0 0 638.755 7.858 50 5 KKBARN CC1(C)CC(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC(C)(C)N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000008385586 552991050 /nfs/dbraw/zinc/99/10/50/552991050.db2.gz UHHIBJJQDFZYME-UHFFFAOYSA-N 0 0 523.373 5.402 50 5 KKBARN CCOc1cccc2c1N(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C1=C2C2(SC(C(=O)OC)=C(C(=O)OC)S2)C(C(=O)OC)=C(C(=O)OC)S1 ZINC000008386956 552993170 /nfs/dbraw/zinc/99/31/70/552993170.db2.gz GAGLYTWCROVIIM-UHFFFAOYSA-N 0 0 742.806 5.224 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc3cc(S(=O)(=O)c4ccc5nc(-c6ccccc6)c(-c6ccc([N+](=O)[O-])cc6)nc5c4)ccc3nc2-c2ccccc2)cc1 ZINC000008387049 552993253 /nfs/dbraw/zinc/99/32/53/552993253.db2.gz XQAWCFRMGDHVEC-UHFFFAOYSA-N 0 0 716.735 8.890 50 5 KKBARN COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)c([C@@H](C)OC)c4C)c([C@@H](C)OC)c3C ZINC000008398409 552998913 /nfs/dbraw/zinc/99/89/13/552998913.db2.gz CUTDADSGRZYNSN-DNQXCXABSA-N 0 0 654.808 7.730 50 5 biogenic KKBARN COc1c(Cl)cc(Cl)cc1C=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] ZINC000008402523 553006368 /nfs/dbraw/zinc/00/63/68/553006368.db2.gz WKHSHGSKOZYAPL-UHFFFAOYSA-N 0 0 533.236 6.204 50 5 KKBARN O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)[C@]3(c4ccccc4C(c4ccccc4)(c4ccccc4)N3c3ccccc3)N2c2ccccc2)cc1 ZINC000008402754 553006466 /nfs/dbraw/zinc/00/64/66/553006466.db2.gz MHMJSZPKPDAMKI-WBVITSLISA-N 0 0 675.792 9.906 50 5 KKBARN O=c1n(Cc2ccccc2Cl)c2cc([N+](=O)[O-])c(N3CCCCC3)cc2n1Cc1ccccc1Cl ZINC000008405548 553006970 /nfs/dbraw/zinc/00/69/70/553006970.db2.gz GLEYGKUBWVBECU-UHFFFAOYSA-N 0 0 511.409 6.105 50 5 KKBARN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H](C[N+](=O)[O-])[C@H](C(C)N=Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])[C@@]4(C)CC[C@H]32)C1 ZINC000008406365 553007278 /nfs/dbraw/zinc/00/72/78/553007278.db2.gz UCEHKNHPQSKYBD-YIEIHITBSA-N 0 0 597.669 6.304 50 5 biogenic KKBARN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](C[N+](=O)[O-])[C@H](C(C)N=Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])[C@@]4(C)CC[C@H]32)C1 ZINC000008406362 553007306 /nfs/dbraw/zinc/00/73/06/553007306.db2.gz UCEHKNHPQSKYBD-ZZGNBVAESA-N 0 0 597.669 6.304 50 5 biogenic KKBARN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H](C[N+](=O)[O-])[C@H](C(C)N=Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])[C@@]4(C)CC[C@@H]32)C1 ZINC000008406373 553007437 /nfs/dbraw/zinc/00/74/37/553007437.db2.gz UCEHKNHPQSKYBD-ZIMAEPCBSA-N 0 0 597.669 6.304 50 5 biogenic KKBARN O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000008426137 553017763 /nfs/dbraw/zinc/01/77/63/553017763.db2.gz QFNUMOYWXUNSHZ-GDNVMHJUSA-N 0 0 637.442 5.538 50 5 KKBARN O=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 ZINC000008427228 553019583 /nfs/dbraw/zinc/01/95/83/553019583.db2.gz LBKBLDUHLZGLAD-JLNIMSJUSA-N 0 0 602.646 6.784 50 5 KKBARN O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 ZINC000008427227 553019631 /nfs/dbraw/zinc/01/96/31/553019631.db2.gz LBKBLDUHLZGLAD-PNJIRECESA-N 0 0 602.646 6.784 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cc(I)cc(I)c1I ZINC000008427365 553019894 /nfs/dbraw/zinc/01/98/94/553019894.db2.gz ZZVYAGSGKJBSAG-UHFFFAOYSA-N 0 0 790.915 7.216 50 5 KKBARN CCOc1cc(/C=C2/N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(Br)c1OCc1cccc(C)c1 ZINC000008430480 553021761 /nfs/dbraw/zinc/02/17/61/553021761.db2.gz DKQFAMJNDRGFIJ-SRZZPIQSSA-N 0 0 571.811 6.641 50 5 KKBARN Cc1nc(Nc2ccc(I)cc2)nc(Nc2ccc(I)cc2)c1[N+](=O)[O-] ZINC000008434844 553029085 /nfs/dbraw/zinc/02/90/85/553029085.db2.gz PGTCKVCOPWTBTB-UHFFFAOYSA-N 0 0 573.132 5.390 50 5 KKBARN COc1ccc(C2=C(c3ccc(OC)cc3)[C@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@H]2C(=O)N(c4ccc(Br)cc4[N+](=O)[O-])C(=O)[C@H]23)cc1 ZINC000008435178 553029784 /nfs/dbraw/zinc/02/97/84/553029784.db2.gz NEGYDRVBLVYRCR-GMQJOBGYSA-N 0 0 741.594 7.563 50 5 KKBARN COc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C/c5ccc(-c6ccc([N+](=O)[O-])cc6Cl)o5)c(=O)n42)c2ccccc2CC3)c1 ZINC000008437148 553031579 /nfs/dbraw/zinc/03/15/79/553031579.db2.gz TYBFXDGZRBLJBV-SELCLYCASA-N 0 0 626.090 6.158 50 5 KKBARN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc([N+](=O)[O-])c1 ZINC000008440870 553038705 /nfs/dbraw/zinc/03/87/05/553038705.db2.gz GDZGALNTCDZPRK-UHFFFAOYSA-N 0 0 520.241 5.223 50 5 KKBARN O=[N+]([O-])c1cccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)[C@H](c3ccc(F)cc3)C2)c1 ZINC000008442564 553043915 /nfs/dbraw/zinc/04/39/15/553043915.db2.gz DRONMBZLGXEZKI-QHCPKHFHSA-N 0 0 523.387 6.976 50 5 KKBARN CC[C@]12C(=O)[C@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000008442554 553043937 /nfs/dbraw/zinc/04/39/37/553043937.db2.gz DYGSLDJMGUBSDS-QYRZKEDASA-N 0 0 506.558 5.701 50 5 KKBARN C[C@H](Nc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000008443043 553045303 /nfs/dbraw/zinc/04/53/03/553045303.db2.gz KKYKETVAZABVDI-IFDVCUOJSA-N 0 0 524.687 5.123 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccccc3F)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000008443047 553045372 /nfs/dbraw/zinc/04/53/72/553045372.db2.gz XQIAOKSHUYHPTO-HWWKNPRSSA-N 0 0 506.622 5.713 50 5 KKBARN COc1cc(NC(=O)c2nn3c(c2Br)N[C@H](c2ccc(Br)o2)C[C@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000008444710 553051528 /nfs/dbraw/zinc/05/15/28/553051528.db2.gz JVXVKHYIEATKMT-AAEUAGOBSA-N 0 0 609.153 5.831 50 5 KKBARN O=C(Nc1cccc2ccccc21)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c1CCCC2 ZINC000008445653 553054712 /nfs/dbraw/zinc/05/47/12/553054712.db2.gz VFIXIUNUNZVPDX-UHFFFAOYSA-N 0 0 505.983 6.846 50 5 KKBARN Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(Sc5ccccn5)cc([N+](=O)[O-])c4)c3n2)cc1 ZINC000008450875 553059479 /nfs/dbraw/zinc/05/94/79/553059479.db2.gz GNNSJKBEMPTJHS-UHFFFAOYSA-N 0 0 532.532 6.349 50 5 KKBARN O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1[N+](=O)[O-])[C@]1(c3ccc(Cl)cc3)C(=O)[C@@]2(c2ccc(Cl)cc2)C(c2ccccc2)=C1c1ccccc1 ZINC000008454068 553067596 /nfs/dbraw/zinc/06/75/96/553067596.db2.gz HWZRPGBWKZHHJF-JLNIMSJUSA-N 0 0 671.536 8.091 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3ccc(Br)cc3)N4)cc([N+](=O)[O-])c2)c1 ZINC000008454771 553069830 /nfs/dbraw/zinc/06/98/30/553069830.db2.gz BAFSQCGZTPIZEJ-SQHAQQRYSA-N 0 0 658.475 8.691 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc([N+](=O)[O-])cc4)CCC[C@@H]3[C@@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000008455431 553072415 /nfs/dbraw/zinc/07/24/15/553072415.db2.gz IDZVZPIAZPZAGG-ABPFDORLSA-N 0 0 545.512 5.064 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4cccc([N+](=O)[O-])c4)CCC[C@H]3[C@@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000008455456 553072541 /nfs/dbraw/zinc/07/25/41/553072541.db2.gz VYXMSYOEPBOPMV-FUSANKIHSA-N 0 0 545.512 5.064 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCC[C@H]3[C@H]2c2ccc(Cl)cc2)n1 ZINC000008455593 553073024 /nfs/dbraw/zinc/07/30/24/553073024.db2.gz UAYJPLCMXFVGAD-YORRSOOJSA-N 0 0 524.408 6.555 50 5 KKBARN Cc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccccc4)cnn3[C@@H]2c2ccccc2[N+](=O)[O-])c(C)c1 ZINC000008595166 553088543 /nfs/dbraw/zinc/08/85/43/553088543.db2.gz GAWCXNUQTCQDRD-AREMUKBSSA-N 0 0 522.565 5.588 50 5 aggregator KKBARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(F)cc3)cnn2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008595406 553088922 /nfs/dbraw/zinc/08/89/22/553088922.db2.gz CWXZKDOSWDVZMA-VWLOTQADSA-N 0 0 542.527 5.119 50 5 aggregator KKBARN O=C(N[C@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000008687348 553116615 /nfs/dbraw/zinc/11/66/15/553116615.db2.gz NCMALUNQCSBLMN-CQSZACIVSA-N 0 0 516.621 5.314 50 5 KKBARN CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Br)cc3)cs2)cc1[N+](=O)[O-] ZINC000008721685 553129457 /nfs/dbraw/zinc/12/94/57/553129457.db2.gz VDKDBKZPTKJJJD-UHFFFAOYSA-N 0 0 507.391 5.006 50 5 KKBARN O=C(C[S@@](=O)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(SC(F)(F)F)c1 ZINC000008741814 553132991 /nfs/dbraw/zinc/13/29/91/553132991.db2.gz XDLLNEFNTYUJEN-HKBQPEDESA-N 0 0 504.455 5.565 50 5 KKBARN O=C(C[S@](=O)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(SC(F)(F)F)c1 ZINC000008741815 553133030 /nfs/dbraw/zinc/13/30/30/553133030.db2.gz XDLLNEFNTYUJEN-WJOKGBTCSA-N 0 0 504.455 5.565 50 5 KKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000008765784 553138437 /nfs/dbraw/zinc/13/84/37/553138437.db2.gz CXILAYFYFVVMRL-UHFFFAOYSA-N 0 0 512.927 5.541 50 5 KKBARN COCCOC(=O)c1c(C)n(CCCNc2ccc(Cl)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc21 ZINC000008783317 553144998 /nfs/dbraw/zinc/14/49/98/553144998.db2.gz XYTNHDBBAJXMSE-UHFFFAOYSA-N 0 0 511.962 5.676 50 5 biogenic,in-vitro KKBARN C[C@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000008801791 553148039 /nfs/dbraw/zinc/14/80/39/553148039.db2.gz PAIAIIFALHBCIP-HNNXBMFYSA-N 0 0 541.935 5.340 50 5 aggregator KKBARN COc1cccc(Nc2c(C(=O)Nc3cc(OC)c(Cl)cc3OC)cc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000008809817 553148147 /nfs/dbraw/zinc/14/81/47/553148147.db2.gz HJFXCSARUAUHCZ-UHFFFAOYSA-N 0 0 502.867 5.178 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000008816346 553151784 /nfs/dbraw/zinc/15/17/84/553151784.db2.gz FODVQDZJVJGBFM-MRXNPFEDSA-N 0 0 500.933 5.662 50 5 KKBARN COc1ccc(NC(=S)N[C@H](NC(=O)c2cccc3ccccc32)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 ZINC000008828793 553157204 /nfs/dbraw/zinc/15/72/04/553157204.db2.gz FGMIFPWHGSXZPO-IBGZPJMESA-N 0 0 527.817 5.169 50 5 KKBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccc(C(C)C)cc4)c3)CC2)cc1 ZINC000008855098 553167031 /nfs/dbraw/zinc/16/70/31/553167031.db2.gz UINWCUFUYRXJDV-UHFFFAOYSA-N 0 0 508.644 5.150 50 5 KKBARN Cc1ccc(N(C(=O)Cn2cccc([N+](=O)[O-])c2=O)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1 ZINC000008867247 553170577 /nfs/dbraw/zinc/17/05/77/553170577.db2.gz REALCFWKJGGNHX-UHFFFAOYSA-N 0 0 516.598 5.057 50 5 KKBARN O=c1c2ccc3c(=O)n4c5cccc6cccc(nc4c4ccc(c2c34)c2nc3cccc4cccc(c43)n12)c65 ZINC000008927021 553191552 /nfs/dbraw/zinc/19/15/52/553191552.db2.gz HCUQQJJLNLDLNN-UHFFFAOYSA-N 0 0 512.528 6.650 50 5 KKBARN CC(C)(C)C(=O)[C@@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009009576 553199474 /nfs/dbraw/zinc/19/94/74/553199474.db2.gz JWJMOAGUGRHVMR-SQRAXXTESA-N 0 0 521.573 5.183 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n1C1CCCCC1 ZINC000009076575 553207957 /nfs/dbraw/zinc/20/79/57/553207957.db2.gz PNMBQLSWDFAKJN-UHFFFAOYSA-N 0 0 502.962 5.913 50 5 KKBARN Cc1nn2c(nc(C(C)(C)C)cc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1-c1ccc(Cl)cc1 ZINC000009088220 553208955 /nfs/dbraw/zinc/20/89/55/553208955.db2.gz SMEGAXGBPANULY-UHFFFAOYSA-N 0 0 510.019 6.295 50 5 KKBARN Cc1ccccc1-n1c(=O)c2cc(I)ccc2nc1/C=C/c1ccccc1[N+](=O)[O-] ZINC000009137511 553213694 /nfs/dbraw/zinc/21/36/94/553213694.db2.gz ONJUWBVMKVJVPR-JLHYYAGUSA-N 0 0 509.303 5.377 50 5 KKBARN Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3[C@H]2c2ccc(OCc3ccccc3)cc2)no1 ZINC000009187259 553217886 /nfs/dbraw/zinc/21/78/86/553217886.db2.gz FYLWCYZMNNUARW-MUUNZHRXSA-N 0 0 514.537 6.571 50 5 KKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccccc1F ZINC000009232984 553224005 /nfs/dbraw/zinc/22/40/05/553224005.db2.gz SQXIOBDSMPYFOY-ZVHZXABRSA-N 0 0 508.527 5.948 50 5 KKBARN COc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)Nc1cc(C)c(C)cc1Br ZINC000009235761 553225356 /nfs/dbraw/zinc/22/53/56/553225356.db2.gz BQJFCSADHFYDHX-SOFGYWHQSA-N 0 0 516.348 5.467 50 5 KKBARN CCCCC(=O)Oc1cn(Cc2ccc(OC)cc2OC)c2nc(CCCC)n3c4ccccc4nc3c12 ZINC000009243256 553226922 /nfs/dbraw/zinc/22/69/22/553226922.db2.gz CKOLTVHMZMYDFC-UHFFFAOYSA-N 0 0 514.626 6.341 50 5 KKBARN Cc1nn2c(nc(C(C)(C)C)cc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)c1-c1ccc(Cl)cc1 ZINC000009291913 553234853 /nfs/dbraw/zinc/23/48/53/553234853.db2.gz FCAQWXFYQDXQHD-UHFFFAOYSA-N 0 0 510.019 6.295 50 5 KKBARN CCC1=NN(c2ccccc2)[C@]2(SC(c3ccc([N+](=O)[O-])cc3)=NN2c2ccccc2)c2ccccc21 ZINC000009329919 553242496 /nfs/dbraw/zinc/24/24/96/553242496.db2.gz GCRNUHJCCFMUFE-GDLZYMKVSA-N 0 0 505.603 6.955 50 5 KKBARN COc1ccc(-c2c(-c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3O)n[nH]c2C(F)(F)F)cc1OC ZINC000009410233 553257408 /nfs/dbraw/zinc/25/74/08/553257408.db2.gz BPQAJRWPGYUODZ-UHFFFAOYSA-N 0 0 515.444 5.973 50 5 KKBARN CC(C)Cc1nc2sc3c(ncn4c(SCC(=O)c5ccc(Cl)cc5)nnc34)c2c2c1CCC2 ZINC000009427595 553259994 /nfs/dbraw/zinc/25/99/94/553259994.db2.gz HRGUYWZHOKPXLY-UHFFFAOYSA-N 0 0 508.072 6.203 50 5 KKBARN Cc1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1Cl ZINC000009543574 553278141 /nfs/dbraw/zinc/27/81/41/553278141.db2.gz SYOBFYPYSIDWRI-UHFFFAOYSA-N 0 0 510.930 5.884 50 5 KKBARN CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1 ZINC000009601666 553286804 /nfs/dbraw/zinc/28/68/04/553286804.db2.gz FDZUMADPECTZDJ-DJVZTSSTSA-N 0 0 532.685 5.973 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3cccc(Br)c3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009601753 553286850 /nfs/dbraw/zinc/28/68/50/553286850.db2.gz PPLATSLSEIZCQR-GOSISDBHSA-N 0 0 509.404 5.493 50 5 KKBARN Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3)CC2)cc1 ZINC000009669119 553293683 /nfs/dbraw/zinc/29/36/83/553293683.db2.gz XVLYGIBGGCSUCB-UHFFFAOYSA-N 0 0 510.550 5.378 50 5 KKBARN CC(C)(C)c1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)ccc3o2)cc1 ZINC000009972134 553323083 /nfs/dbraw/zinc/32/30/83/553323083.db2.gz GWMHYBZTZGXFAE-SAPNQHFASA-N 0 0 507.546 7.612 50 5 KKBARN Cc1cc(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1NC(=O)c1cc2ccccc2o1 ZINC000009972137 553323119 /nfs/dbraw/zinc/32/31/19/553323119.db2.gz FCESCMOSXJDKQG-NTCAYCPXSA-N 0 0 507.502 6.814 50 5 KKBARN CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3)nc2c1 ZINC000010034964 553326393 /nfs/dbraw/zinc/32/63/93/553326393.db2.gz YEHCOHIGABSMMP-DQSGYLJSSA-N 0 0 507.546 7.828 50 5 KKBARN O=c1c2cc(Br)ccc2oc2nc(-c3ccc(Cl)cc3)n(CCc3ccccc3)c(=O)c12 ZINC000011851723 553343939 /nfs/dbraw/zinc/34/39/39/553343939.db2.gz HMBUFZGGPHQUJV-UHFFFAOYSA-N 0 0 507.771 5.829 50 5 KKBARN Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)NCCSCc1ccc([N+](=O)[O-])cc1 ZINC000012340439 553358686 /nfs/dbraw/zinc/35/86/86/553358686.db2.gz GAFFJKGQBWCFHH-UHFFFAOYSA-N 0 0 511.046 5.114 50 5 KKBARN O=[N+]([O-])c1ccc2c(c1)nc(SCc1csc(-c3ccccc3)n1)n2-c1cccc(C(F)(F)F)c1 ZINC000012546518 553391564 /nfs/dbraw/zinc/39/15/64/553391564.db2.gz FRYGXXBUVMUREE-UHFFFAOYSA-N 0 0 512.538 7.368 50 5 KKBARN O=C(OCc1csc(-c2ccccc2)n1)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1 ZINC000012546991 553392350 /nfs/dbraw/zinc/39/23/50/553392350.db2.gz MNOYMYGWNGTMNC-UHFFFAOYSA-N 0 0 513.619 6.534 50 5 KKBARN CCCn1nc2ccccc2c1[P@@](=Nc1ccc([N+](=O)[O-])cc1)(Oc1cccc2cccnc21)C(C)(C)C ZINC000012559657 553393906 /nfs/dbraw/zinc/39/39/06/553393906.db2.gz AXPJTRMOYFWMSL-KXQOOQHDSA-N 0 0 527.565 7.853 50 5 KKBARN COc1ccc2c(Cl)c(C(=O)O[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)sc2c1Cl ZINC000012623376 553404309 /nfs/dbraw/zinc/40/43/09/553404309.db2.gz YMRXCJLDANPXOF-MRVPVSSYSA-N 0 0 503.747 5.962 50 5 KKBARN COc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc43)n2-c2ccccc2C)c([N+](=O)[O-])c1 ZINC000012657808 553411019 /nfs/dbraw/zinc/41/10/19/553411019.db2.gz UOABWAIWMIZWNY-UHFFFAOYSA-N 0 0 514.567 5.372 50 5 KKBARN C[C@H](OC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000012658011 553411032 /nfs/dbraw/zinc/41/10/32/553411032.db2.gz GJKCBSAQXCDIKP-STQMWFEESA-N 0 0 514.793 5.975 50 5 KKBARN Cc1csc(Sc2ccc(C(=O)O[C@H](C)C(=O)Nc3ncc(Cl)cc3Cl)cc2[N+](=O)[O-])n1 ZINC000013098269 553446978 /nfs/dbraw/zinc/44/69/78/553446978.db2.gz AZFUJSBBKJYTOV-SNVBAGLBSA-N 0 0 513.384 5.397 50 5 KKBARN O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000013098508 553447155 /nfs/dbraw/zinc/44/71/55/553447155.db2.gz ISTCXVYMOBZQPT-UHFFFAOYSA-N 0 0 505.484 5.101 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 ZINC000013304323 553458126 /nfs/dbraw/zinc/45/81/26/553458126.db2.gz HDHSGVRQCONKDG-ZFEPTCRASA-N 0 0 507.924 6.963 50 5 KKBARN Cc1cc2nc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)oc2c(C)c1 ZINC000013847553 553493271 /nfs/dbraw/zinc/49/32/71/553493271.db2.gz XVAZEYZIFFGKGU-FMIVXFBMSA-N 0 0 513.937 7.585 50 5 KKBARN O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21)c1cccc([N+](=O)[O-])c1 ZINC000013858073 553493640 /nfs/dbraw/zinc/49/36/40/553493640.db2.gz IECFGRMHFGWOOB-HSZRJFAPSA-N 0 0 515.747 5.018 50 5 KKBARN CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@H]12 ZINC000015746803 553536087 /nfs/dbraw/zinc/53/60/87/553536087.db2.gz BHONOTYTOSFBKK-VUUXHMSQSA-N 0 0 503.352 5.318 50 5 KKBARN COc1ccc(C2=Nc3ccccc3N(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H](c3ccccc3)C2)cc1 ZINC000015906600 553540523 /nfs/dbraw/zinc/54/05/23/553540523.db2.gz HYXIPKPUOXVBGC-HHHXNRCGSA-N 0 0 511.965 7.169 50 5 KKBARN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCCCCC3)c2C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000015946706 553544647 /nfs/dbraw/zinc/54/46/47/553544647.db2.gz ZLCGDTDDENPRLI-GOSISDBHSA-N 0 0 512.676 5.874 50 5 KKBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc([N+](=O)[O-])cc4Cl)o2)N3)C1 ZINC000015947012 553545026 /nfs/dbraw/zinc/54/50/26/553545026.db2.gz YBNNZVNZYJVINQ-IBGZPJMESA-N 0 0 502.936 5.513 50 5 KKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000015982304 553548964 /nfs/dbraw/zinc/54/89/64/553548964.db2.gz QMWFHJXGCHUDHX-UHFFFAOYSA-N 0 0 502.474 5.692 50 5 KKBARN CCCC1=Nc2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2Sc2ccc(C)cc21 ZINC000020178975 553602695 /nfs/dbraw/zinc/60/26/95/553602695.db2.gz KWIPYWZKKSRDQI-UHFFFAOYSA-N 0 0 500.624 6.251 50 5 KKBARN COc1ccc(-c2[nH]nc3c2[C@H](c2cccc([N+](=O)[O-])c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000020212846 553611781 /nfs/dbraw/zinc/61/17/81/553611781.db2.gz MRUFJBDKRYLCAZ-QHCPKHFHSA-N 0 0 505.328 5.506 50 5 KKBARN CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4ccc(OCC)cc4)c3[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000020212968 553612099 /nfs/dbraw/zinc/61/20/99/553612099.db2.gz KUOQUELIEONXSX-AREMUKBSSA-N 0 0 512.522 5.310 50 5 KKBARN Cc1onc(-c2ccccc2)c1C(=O)N(C(=O)c1c(C)onc1-c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000020294667 553635576 /nfs/dbraw/zinc/63/55/76/553635576.db2.gz MUPAPFFHUAPISJ-UHFFFAOYSA-N 0 0 508.490 6.009 50 5 KKBARN CCOC(=O)/C(=C/c1ccccc1[N+](=O)[O-])c1cccc(/C(=C/c2ccccc2[N+](=O)[O-])C(=O)OCC)c1 ZINC000071785256 553637101 /nfs/dbraw/zinc/63/71/01/553637101.db2.gz JBIQDFLMUCCVJQ-QFFDILLMSA-N 0 0 516.506 5.710 50 5 KKBARN Cc1ccc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C ZINC000020320854 553637930 /nfs/dbraw/zinc/63/79/30/553637930.db2.gz GBFHVPROZIYNQZ-UHFFFAOYSA-N 0 0 519.602 5.764 50 5 KKBARN CC1=C(C(=O)Nc2cccc(Cl)c2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2cccc(Cl)c2)=C(C)N1 ZINC000073351386 553653357 /nfs/dbraw/zinc/65/33/57/553653357.db2.gz STDWFMOCUZSBSZ-UHFFFAOYSA-N 0 0 537.403 6.414 50 5 KKBARN Cc1ccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccccc2)[C@H]3c2ccccc2[N+](=O)[O-])cc1 ZINC000020574975 553675070 /nfs/dbraw/zinc/67/50/70/553675070.db2.gz QSZFNQKEOZPJLV-RUZDIDTESA-N 0 0 508.538 5.280 50 5 KKBARN Cc1ccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000020574978 553675075 /nfs/dbraw/zinc/67/50/75/553675075.db2.gz HVHNRJQTLPYFPF-VWLOTQADSA-N 0 0 508.538 5.280 50 5 KKBARN CCCCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000020102146 553687288 /nfs/dbraw/zinc/68/72/88/553687288.db2.gz GJSNCVZKZOXTGC-UHFFFAOYSA-N 0 0 508.644 5.850 50 5 KKBARN COc1cccc(C2=NN(c3nc4ccc(C)cc4c(-c4ccccc4)n3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000089657543 553694205 /nfs/dbraw/zinc/69/42/05/553694205.db2.gz KHSJYYWJTGKMDH-GDLZYMKVSA-N 0 0 515.573 6.878 50 5 KKBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4CCN(c5ccc(Cl)c(Cl)c5)CC4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000020739642 553694888 /nfs/dbraw/zinc/69/48/88/553694888.db2.gz RYZTWAQFILHTMX-AYOQOUSVSA-N 0 0 517.413 5.154 50 5 KKBARN O=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccc(-c4nnc5n4CCCCC5)cc3)n2-c2ccccc2)c1 ZINC000020806337 553698893 /nfs/dbraw/zinc/69/88/93/553698893.db2.gz ANJLVJHQRRYJED-ZIADKAODSA-N 0 0 508.607 6.331 50 5 KKBARN CC(=O)N1N=C(c2c3ccccc3cc3ccccc32)O[C@H]1c1cccc(NC(=O)c2ccccc2Cl)c1 ZINC000021092690 553706455 /nfs/dbraw/zinc/70/64/55/553706455.db2.gz ZPBJLYSXMQRGEA-HKBQPEDESA-N 0 0 519.988 7.138 50 5 KKBARN Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@H](N(Cc1ccccc1)Cc1ccccc1)C(Cl)(Cl)Cl ZINC000095681900 553707983 /nfs/dbraw/zinc/70/79/83/553707983.db2.gz FEELVKXQLZRVSE-OAQYLSRUSA-N 0 0 540.835 5.225 50 5 KKBARN O=[N+]([O-])c1ccc(CSc2nnc(-c3cccc(S(=O)(=O)Nc4ccc(Cl)cc4)c3)n2-c2cccc(C(F)(F)F)c2)cc1 ZINC000096022143 553719873 /nfs/dbraw/zinc/71/98/73/553719873.db2.gz VEOQDMHLAWSZIZ-UHFFFAOYSA-N 0 0 646.072 7.608 50 5 KKBARN O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1)c1ccc([N+](=O)[O-])cc1 ZINC000096022302 553720721 /nfs/dbraw/zinc/72/07/21/553720721.db2.gz IQAYAFZLRVHTAS-QYVRTBTHSA-N 0 0 558.546 5.031 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 ZINC000096022822 553722797 /nfs/dbraw/zinc/72/27/97/553722797.db2.gz VPRGRGQLRLNGBU-UQBOJQRSSA-N 0 0 540.834 7.992 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 ZINC000096022820 553722819 /nfs/dbraw/zinc/72/28/19/553722819.db2.gz VPRGRGQLRLNGBU-ZFEPTCRASA-N 0 0 540.834 7.992 50 5 KKBARN O=C(Nc1cccc(-c2csc(NC(=O)c3ccc(Cl)cc3Cl)n2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000096203372 553727538 /nfs/dbraw/zinc/72/75/38/553727538.db2.gz DGVKCXSOXACIRV-UHFFFAOYSA-N 0 0 513.362 6.530 50 5 KKBARN C[C@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000096277054 553734021 /nfs/dbraw/zinc/73/40/21/553734021.db2.gz PQQHZNSSTWYQSJ-QGZVFWFLSA-N 0 0 510.472 6.110 50 5 KKBARN C[C@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)COc1ccc(Cl)cc1 ZINC000096277455 553734344 /nfs/dbraw/zinc/73/43/44/553734344.db2.gz HYCIWHMBJUZKRA-GOSISDBHSA-N 0 0 506.946 5.510 50 5 KKBARN O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccc(Cl)cc2)c1)NCc1ccco1 ZINC000096278168 553734551 /nfs/dbraw/zinc/73/45/51/553734551.db2.gz ARTZEBFUPHMUGF-XMMPIXPASA-N 0 0 515.953 6.953 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000096288268 553739427 /nfs/dbraw/zinc/73/94/27/553739427.db2.gz GMSFZLIGWMIBLL-UHFFFAOYSA-N 0 0 517.589 5.535 50 5 KKBARN Cc1cccc(-n2c(SCc3ccccc3C(=O)NCC(C)C)nnc2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000096291012 553744442 /nfs/dbraw/zinc/74/44/42/553744442.db2.gz GZIQJFQCGOWXBB-UHFFFAOYSA-N 0 0 501.612 5.829 50 5 KKBARN Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)C5CCCC5)CC4)n3c2)c1 ZINC000096292437 553746528 /nfs/dbraw/zinc/74/65/28/553746528.db2.gz ASJBKJSKTQNUHY-UHFFFAOYSA-N 0 0 523.637 5.719 50 5 KKBARN COc1ccc(-c2noc(CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](C)c3ccccc3)n2)cc1OC ZINC000096293255 553747050 /nfs/dbraw/zinc/74/70/50/553747050.db2.gz LYMVMFMKPFPITD-SFHVURJKSA-N 0 0 502.527 5.108 50 5 KKBARN CCCc1ccc(C(=O)N(c2ccccc2)[C@@H]2C[C@@H](C)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000097940046 553763296 /nfs/dbraw/zinc/76/32/96/553763296.db2.gz HXMKCUJHWXRGRT-SLGOVJDISA-N 0 0 533.628 7.374 50 5 KKBARN CN(Cc1c2ccccc2cc2ccccc21)C(=O)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000097940603 553766497 /nfs/dbraw/zinc/76/64/97/553766497.db2.gz ZXSZZRDOHXXFRD-UHFFFAOYSA-N 0 0 603.566 9.156 50 5 KKBARN CCc1sc(-c2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2CC)cc1Br ZINC000097945541 553772910 /nfs/dbraw/zinc/77/29/10/553772910.db2.gz XSIWNUJXZHQQBB-UHFFFAOYSA-N 0 0 530.857 5.644 50 5 KKBARN CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cccc(COc2ccccc2Br)c1 ZINC000097948413 553793620 /nfs/dbraw/zinc/79/36/20/553793620.db2.gz CGGYXLAAKDTKPK-UHFFFAOYSA-N 0 0 568.453 5.946 50 5 KKBARN O=C(COC(=O)c1cccc(N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)c1)c1cccc([N+](=O)[O-])c1 ZINC000097948411 553793636 /nfs/dbraw/zinc/79/36/36/553793636.db2.gz BMGGBNJMLXHZTQ-UHFFFAOYSA-N 0 0 568.152 6.049 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3ccc(Br)cc3)cc2C(F)(F)F)c1Cl ZINC000097949274 553800809 /nfs/dbraw/zinc/80/08/09/553800809.db2.gz FVDSLRDHXFLGEH-UHFFFAOYSA-N 0 0 711.676 8.546 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F ZINC000097949276 553801113 /nfs/dbraw/zinc/80/11/13/553801113.db2.gz YDWSGPVEJKCFPS-LEWJYISDSA-N 0 0 715.708 8.675 50 5 KKBARN Cc1oc2cc(OC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)ccc2c(=O)c1-c1ccc([N+](=O)[O-])cc1 ZINC000097949630 553802598 /nfs/dbraw/zinc/80/25/98/553802598.db2.gz UCDAEUUPWYPHHL-VWLOTQADSA-N 0 0 544.560 5.923 50 5 KKBARN CC(=O)c1ccc(Nc2cc(Sc3ccc(Cl)cc3)c(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000097950345 553803980 /nfs/dbraw/zinc/80/39/80/553803980.db2.gz ZLGXOJGZZUJWGR-UHFFFAOYSA-N 0 0 530.933 6.639 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1 ZINC000097951120 553807280 /nfs/dbraw/zinc/80/72/80/553807280.db2.gz VFRGDNPQURWOIZ-RUZDIDTESA-N 0 0 548.422 5.948 50 5 KKBARN CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 ZINC000097951166 553807586 /nfs/dbraw/zinc/80/75/86/553807586.db2.gz CZIBABMZPORTAG-AREMUKBSSA-N 0 0 533.997 5.813 50 5 KKBARN CCOc1ccc(-n2c(=O)c3c(nc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2)sc2c3CCCC2)cc1 ZINC000097951587 553809966 /nfs/dbraw/zinc/80/99/66/553809966.db2.gz KTBJFJCCLKKWMV-UHFFFAOYSA-N 0 0 536.635 5.364 50 5 KKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H](c1cccc(Br)c1)N1c3ccccc3N=C(Cl)C1=N2 ZINC000097951619 553810197 /nfs/dbraw/zinc/81/01/97/553810197.db2.gz IWMZWRSNJHBMFR-JOCHJYFZSA-N 0 0 547.800 6.773 50 5 KKBARN CC(C)Cc1nc2sc3c(ncn4c(SCC(=O)Nc5ccc(Cl)cc5)nnc34)c2c2c1CCCC2 ZINC000097951617 553810207 /nfs/dbraw/zinc/81/02/07/553810207.db2.gz SFIHQMGHVWJQQZ-UHFFFAOYSA-N 0 0 537.114 6.349 50 5 KKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c1 ZINC000025576866 553810691 /nfs/dbraw/zinc/81/06/91/553810691.db2.gz GVKKHEYCFAORLP-RSXGOPAZSA-N 0 0 500.352 6.753 50 5 KKBARN CCc1ccc(C2=NN(c3ccccc3)[C@]3(SC(C(C)=O)=NN3c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000097951826 553811773 /nfs/dbraw/zinc/81/17/73/553811773.db2.gz YXSIGIQRMZXNDN-WJOKGBTCSA-N 0 0 547.640 6.696 50 5 KKBARN COC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 ZINC000097951920 553811987 /nfs/dbraw/zinc/81/19/87/553811987.db2.gz SZTVBADVPQSJOP-VWLOTQADSA-N 0 0 519.970 5.422 50 5 KKBARN Cc1nn(-c2ccccn2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3cccc(C)c3)C1=N2 ZINC000097952407 553815680 /nfs/dbraw/zinc/81/56/80/553815680.db2.gz BUEXHOKTKWJLCA-MUUNZHRXSA-N 0 0 540.587 6.588 50 5 KKBARN O=C(Nc1ccccc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000027521074 553827364 /nfs/dbraw/zinc/82/73/64/553827364.db2.gz FOIJUNOFCZBFIH-MOSHPQCFSA-N 0 0 500.736 5.420 50 5 KKBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Br)c(C)c1 ZINC000027521890 553828117 /nfs/dbraw/zinc/82/81/17/553828117.db2.gz ORTMGYFWHHVFBX-STZFKDTASA-N 0 0 510.344 5.084 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(C)cc2)cc1Br ZINC000027521822 553828143 /nfs/dbraw/zinc/82/81/43/553828143.db2.gz MTURWCCVUIDVLD-BKUYFWCQSA-N 0 0 510.344 5.084 50 5 KKBARN COc1ccc(Cl)cc1NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000027522297 553828711 /nfs/dbraw/zinc/82/87/11/553828711.db2.gz BCIJDYCPMCLRRI-HAHDFKILSA-N 0 0 507.974 5.964 50 5 KKBARN Cc1ccc(-c2nn(-c3cc(N4CCN(C(=O)c5ccc(F)cc5)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1 ZINC000029492463 553845735 /nfs/dbraw/zinc/84/57/35/553845735.db2.gz XBUFOMVXVLBKKI-UHFFFAOYSA-N 0 0 563.589 5.371 50 5 KKBARN Cc1sc(NC(=O)c2cc3c(ccc4ccccc43)o/c2=N\c2cccc(C)c2C)nc1-c1ccc2c(c1)CCCC2 ZINC000097958879 553858336 /nfs/dbraw/zinc/85/83/36/553858336.db2.gz WPDYMFFRLWJDMX-OVJIMOTJSA-N 0 0 569.730 8.998 50 5 KKBARN C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000032578456 553869382 /nfs/dbraw/zinc/86/93/82/553869382.db2.gz TYEQGXJBFZSLSP-HNNXBMFYSA-N 0 0 500.577 5.073 50 5 KKBARN O=C(NC1CCCC1)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(-c1cccc(F)c1)c2=O ZINC000033077603 553906728 /nfs/dbraw/zinc/90/67/28/553906728.db2.gz UIEWILWFCZWREQ-UHFFFAOYSA-N 0 0 518.570 5.398 50 5 KKBARN Cc1cc(C)cc(-n2c(SCc3cccc([N+](=O)[O-])c3)nc3cc(C(=O)NC(C)C)ccc3c2=O)c1 ZINC000033077660 553906939 /nfs/dbraw/zinc/90/69/39/553906939.db2.gz GZIRBOGVQUFUBJ-UHFFFAOYSA-N 0 0 502.596 5.341 50 5 KKBARN CCN(CC)S(=O)(=O)c1ccc(-c2csc(N3N=C(c4cccc([N+](=O)[O-])c4)C[C@@H]3c3ccc(F)cc3)n2)cc1 ZINC000097966072 553907020 /nfs/dbraw/zinc/90/70/20/553907020.db2.gz XATWFXXWAHWBCK-HHHXNRCGSA-N 0 0 579.679 6.244 50 5 KKBARN O=C1c2c(c(Cl)c(Cl)c(Cl)c2Cl)C(=O)N1c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000033353649 553926525 /nfs/dbraw/zinc/92/65/25/553926525.db2.gz WRUIVFCFDATVKS-UHFFFAOYSA-N 0 0 546.171 5.842 50 5 KKBARN Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cc(Sc5ccc(Br)cc5)cc([N+](=O)[O-])c4)c3n2)cc1 ZINC000033354224 553928979 /nfs/dbraw/zinc/92/89/79/553928979.db2.gz JKJUUNMQLWLSDH-UHFFFAOYSA-N 0 0 628.430 7.798 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)N(CCCN1C(=O)c2cccc3cccc(c32)C1=O)c1ccc(Oc2ccccc2)cc1 ZINC000033354273 553929193 /nfs/dbraw/zinc/92/91/93/553929193.db2.gz VIVZPBZYUODMEY-UHFFFAOYSA-N 0 0 571.589 6.873 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000033355284 553933994 /nfs/dbraw/zinc/93/39/94/553933994.db2.gz XRZRZZBQPAPSNF-HWWKNPRSSA-N 0 0 567.528 6.337 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O ZINC000033356595 553942788 /nfs/dbraw/zinc/94/27/88/553942788.db2.gz LBSITFKHYDKMIB-UHFFFAOYSA-N 0 0 582.421 6.147 50 5 KKBARN COc1ccc(CCNC(=O)CSc2nc3c(sc(=S)n3-c3cc(Cl)ccc3OC)c3nc4ccccc4n32)cc1OC ZINC000033357926 553951893 /nfs/dbraw/zinc/95/18/93/553951893.db2.gz LMNDGDJQSAJGLA-UHFFFAOYSA-N 0 0 652.223 6.748 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F ZINC000033358553 553956599 /nfs/dbraw/zinc/95/65/99/553956599.db2.gz DBKXALWMUYNSQD-SFTDATJTSA-N 0 0 557.916 7.150 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 ZINC000033358596 553957136 /nfs/dbraw/zinc/95/71/36/553957136.db2.gz AOULBZNGHCVXIG-FYYLOGMGSA-N 0 0 671.257 8.566 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@@H]2[C@@H]1c1ccc(Br)cc1 ZINC000097971199 553961378 /nfs/dbraw/zinc/96/13/78/553961378.db2.gz ZOESZJOOIKSZAE-MCIGQYRZSA-N 0 0 680.397 7.393 50 5 KKBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 ZINC000097971191 553961392 /nfs/dbraw/zinc/96/13/92/553961392.db2.gz POAIZWYNQTWSIP-BQUXJIQDSA-N 0 0 551.386 7.247 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3)[C@H]2C1 ZINC000097971273 553962003 /nfs/dbraw/zinc/96/20/03/553962003.db2.gz JJSRVEBOAMBHPD-PFRNSLRDSA-N 0 0 603.550 8.575 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3)[C@@H]2C1 ZINC000097971275 553962011 /nfs/dbraw/zinc/96/20/11/553962011.db2.gz JJSRVEBOAMBHPD-UZCNPRNVSA-N 0 0 603.550 8.575 50 5 KKBARN Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(Cc4ccccc4[N+](=O)[O-])C3=O)cc2)cc1 ZINC000033596140 553963751 /nfs/dbraw/zinc/96/37/51/553963751.db2.gz KWYQQTGVNSVVNP-UCQKPKSFSA-N 0 0 503.536 5.157 50 5 KKBARN CCCC[C@@H](CC)Cn1c(=O)c2ccc3c4c(Br)cc5c6c(ccc(c7c(Br)cc(c2c37)c1=O)c46)c(=O)n(C[C@H](CC)CCCC)c5=O ZINC000097972209 553966392 /nfs/dbraw/zinc/96/63/92/553966392.db2.gz YGQFUAOYYKZQKI-FGZHOGPDSA-N 0 0 772.578 9.921 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3)[C@H]2C1 ZINC000033674325 553967349 /nfs/dbraw/zinc/96/73/49/553967349.db2.gz GOKJLWIMMWFKNK-ORTYHBFFSA-N 0 0 520.416 7.584 50 5 KKBARN O=C(O/C(=C/c1nccn1Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000033922126 553976506 /nfs/dbraw/zinc/97/65/06/553976506.db2.gz GBIGIDKAKNELOO-HZHRSRAPSA-N 0 0 504.886 5.756 50 5 KKBARN COc1ccc(Nc2nc(/C=C\c3cccc([N+](=O)[O-])c3)c([N+](=O)[O-])c(Nc3ccc(OC)cc3)n2)cc1 ZINC000033921568 553976556 /nfs/dbraw/zinc/97/65/56/553976556.db2.gz PLZUMLLQEFPJJH-UUASQNMZSA-N 0 0 514.498 5.968 50 5 KKBARN COc1cccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)N=C2SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c1 ZINC000097979175 553976866 /nfs/dbraw/zinc/97/68/66/553976866.db2.gz FYXARSJSIWANIN-QFEZKATASA-N 0 0 560.632 5.851 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000097980156 553985887 /nfs/dbraw/zinc/98/58/87/553985887.db2.gz VPRGRGQLRLNGBU-OXMMHQGISA-N 0 0 540.834 7.992 50 5 KKBARN COc1cc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000097981409 553993793 /nfs/dbraw/zinc/99/37/93/553993793.db2.gz JXASZJPGMNDGOR-UXBLZVDNSA-N 0 0 529.496 6.420 50 5 KKBARN Cc1ccc(-c2csc(NC(=O)COC(=O)[C@@H](C)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n2)cc1C ZINC000097982323 554001201 /nfs/dbraw/zinc/00/12/01/554001201.db2.gz SOSQVIIUMFHAHF-CQSZACIVSA-N 0 0 522.505 5.336 50 5 KKBARN CCN(CC)S(=O)(=O)c1ccc(Sc2nc3cc([N+](=O)[O-])ccc3n2-c2ccccc2OC)c([N+](=O)[O-])c1 ZINC000097982608 554003932 /nfs/dbraw/zinc/00/39/32/554003932.db2.gz CIPVOBJNDQZDMF-UHFFFAOYSA-N 0 0 557.610 5.032 50 5 KKBARN O=[N+]([O-])c1ccc(-c2csc(N3N=C4/C(=C\c5ccc(Cl)cc5)CCC[C@@H]4[C@H]3c3ccc(Cl)cc3)n2)cc1 ZINC000097983153 554007705 /nfs/dbraw/zinc/00/77/05/554007705.db2.gz ZGIZYGDUIOIIGA-SQJCLHSRSA-N 0 0 561.494 8.826 50 5 KKBARN CCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@H]3c2ccc(OCC)cc2)cc1 ZINC000097983324 554008716 /nfs/dbraw/zinc/00/87/16/554008716.db2.gz AKSZYOCCHXPUBR-LTKJFQCGSA-N 0 0 570.602 6.737 50 5 KKBARN CCOc1ccc(N=[P@@](Oc2ccc(Br)cc2Br)(c2ccc(C)o2)C(C)(C)C)c([N+](=O)[O-])c1 ZINC000097983395 554009111 /nfs/dbraw/zinc/00/91/11/554009111.db2.gz WLWIJAJSIOKBSR-MGBGTMOVSA-N 0 0 600.244 8.371 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000097983825 554011960 /nfs/dbraw/zinc/01/19/60/554011960.db2.gz UVMLGXOHJPBVFH-MRAXCHOJSA-N 0 0 558.585 6.146 50 5 KKBARN Cc1c(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ccc2c(=O)c(Oc3ccc([N+](=O)[O-])cc3)c(C(F)(F)F)oc12 ZINC000097984067 554013901 /nfs/dbraw/zinc/01/39/01/554013901.db2.gz YPRNSANPXQXHOA-UHFFFAOYSA-N 0 0 575.364 5.856 50 5 KKBARN CCN(CC)[P@](=O)(Nc1ccc([N+](=O)[O-])cc1Br)c1c(C)nn(CCOC(=O)c2ccc(Cl)cc2)c1NC(=O)c1ccc(Cl)cc1 ZINC000097984272 554015037 /nfs/dbraw/zinc/01/50/37/554015037.db2.gz GRSKFOPPGPNDIU-YACUFSJGSA-N 0 0 752.390 7.551 50 5 KKBARN CCn1c2ccccc2c2cc([P@](=Nc3cc([N+](=O)[O-])ccc3C)(Oc3ccc(Br)cc3)C(C)(C)C)ccc21 ZINC000097984389 554016552 /nfs/dbraw/zinc/01/65/52/554016552.db2.gz PEYAFPMLCZZZMS-KDXMTYKHSA-N 0 0 604.485 9.744 50 5 KKBARN C[C@@H]1N(C)c2cc3c(cc2C1(C)C)[P@](=Nc1cccc([N+](=O)[O-])c1)(N1CCOCC1)OC(c1ccco1)=N3 ZINC000097984747 554018221 /nfs/dbraw/zinc/01/82/21/554018221.db2.gz NTPKTTLMGLANLN-OBICXDTRSA-N 0 0 535.541 5.733 50 5 KKBARN COc1ccc(NC(=S)N[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 ZINC000097994403 554031519 /nfs/dbraw/zinc/03/15/19/554031519.db2.gz YGAKOLRXZXOTNT-JOCHJYFZSA-N 0 0 567.882 5.534 50 5 KKBARN O=C(c1ccccc1)c1cccc(-n2c(=O)c3ccc4c(=O)n(-c5cccc(C(=O)c6ccccc6)c5)c(=O)c5ccc(c2=O)c3c45)c1 ZINC000097994455 554031822 /nfs/dbraw/zinc/03/18/22/554031822.db2.gz NHFQRAAOAUPFGN-UHFFFAOYSA-N 0 0 626.624 5.506 50 5 KKBARN Cc1ccc(C2=Nc3ccccc3N3[C@H]2O[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000035074959 554034195 /nfs/dbraw/zinc/03/41/95/554034195.db2.gz SMRKYZRESNBWSJ-NHKHRBQYSA-N 0 0 506.518 6.591 50 5 KKBARN O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCNc1ccc([N+](=O)[O-])cn1)Nc1ccc(Cl)c(Cl)c1 ZINC000097995807 554037798 /nfs/dbraw/zinc/03/77/98/554037798.db2.gz XMMUCJLXQIXUTD-FQEVSTJZSA-N 0 0 593.880 5.393 50 5 KKBARN O=C(Nc1cc(Oc2ccc(I)cc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Br ZINC000097997091 554039548 /nfs/dbraw/zinc/03/95/48/554039548.db2.gz ULWQFBZUACJMLG-UHFFFAOYSA-N 0 0 730.260 7.797 50 5 KKBARN CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1 ZINC000097999432 554042930 /nfs/dbraw/zinc/04/29/30/554042930.db2.gz FRNWDZQXLJBDOA-MGBGTMOVSA-N 0 0 591.693 7.231 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F ZINC000097999674 554045030 /nfs/dbraw/zinc/04/50/30/554045030.db2.gz UJVLNYRBWUCZLT-DNQXCXABSA-N 0 0 615.971 7.777 50 5 KKBARN CC1(C)C[C@](C)(c2ccccc2)c2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2N1Cc1ccc([N+](=O)[O-])cc1 ZINC000097999864 554046496 /nfs/dbraw/zinc/04/64/96/554046496.db2.gz XTGLJHKCRXCRNQ-VZUYHUTRSA-N 0 0 628.816 10.472 50 5 KKBARN CC[C@H]1CCCCN1CC(=O)Nc1sc2c(c1C(=O)Nc1cccc([N+](=O)[O-])c1)CC[C@@H](C(C)(C)C)C2 ZINC000035415642 554049725 /nfs/dbraw/zinc/04/97/25/554049725.db2.gz KMIRVBGIUYWYKN-QUCCMNQESA-N 0 0 526.703 6.263 50 5 KKBARN O=C(NCC1CCC(C(=O)Oc2ccc3c(c2)occ(-c2ccc([N+](=O)[O-])cc2)c3=O)CC1)OCc1ccccc1 ZINC000098000364 554050468 /nfs/dbraw/zinc/05/04/68/554050468.db2.gz RMEBKYQIPRYOEN-UHFFFAOYSA-N 0 0 556.571 6.006 50 5 KKBARN CCCCN1C(=O)N[C@@H](c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)C(C(=O)OC(C)C)=C1C ZINC000035708005 554065540 /nfs/dbraw/zinc/06/55/40/554065540.db2.gz LARGJAIAQLFBEH-QHCPKHFHSA-N 0 0 528.993 5.593 50 5 KKBARN CCOc1cc(C(=O)Nc2cc(C(F)(F)F)cc3c2sc2nc4ccccc4n32)cc(OCC)c1OCC ZINC000098008145 554066690 /nfs/dbraw/zinc/06/66/90/554066690.db2.gz ZBBCNHJOFBUUBE-UHFFFAOYSA-N 0 0 543.567 7.169 50 5 KKBARN O=C1CS[C@]2(C(=O)N(CN3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)c3ccccc32)N1c1cccc(Cl)c1 ZINC000098009055 554069196 /nfs/dbraw/zinc/06/91/96/554069196.db2.gz BEPGGLLYXQUHLC-HHHXNRCGSA-N 0 0 618.037 5.326 50 5 KKBARN COc1ccc(CCN(CCc2nc(-c3cccc([N+](=O)[O-])c3)no2)C(=O)COc2ccc(Cl)cc2)cc1OC ZINC000098009771 554071021 /nfs/dbraw/zinc/07/10/21/554071021.db2.gz VZAAYBGRISHXTH-UHFFFAOYSA-N 0 0 566.998 5.008 50 5 KKBARN O=C(c1cccc(F)c1)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000098009891 554072311 /nfs/dbraw/zinc/07/23/11/554072311.db2.gz BCZUEZKSQWZNOU-UHFFFAOYSA-N 0 0 535.579 5.674 50 5 KKBARN COc1ccc(CCOc2nc(-c3cccc(F)c3)n(-c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3)n2)cc1 ZINC000098009942 554072621 /nfs/dbraw/zinc/07/26/21/554072621.db2.gz VDHBOWFVKUXSSC-UHFFFAOYSA-N 0 0 553.550 5.864 50 5 KKBARN COc1ccc(CCOc2nc(-c3ccccc3F)n(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)n2)cc1 ZINC000098009934 554072674 /nfs/dbraw/zinc/07/26/74/554072674.db2.gz DAVFUVVVGQQHCU-UHFFFAOYSA-N 0 0 553.550 5.864 50 5 KKBARN O=C(NCc1ccc(F)cc1)c1ccc(CSc2nnc(-c3ccccc3[N+](=O)[O-])n2Cc2ccccc2)cc1 ZINC000098010696 554073782 /nfs/dbraw/zinc/07/37/82/554073782.db2.gz QDUDHAFDFWJSSV-UHFFFAOYSA-N 0 0 553.619 6.263 50 5 KKBARN COc1ccc(-c2nc3sc4cc(C)ccc4n3c2CN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000098010735 554074070 /nfs/dbraw/zinc/07/40/70/554074070.db2.gz HEKHVUAMOJFOGG-UHFFFAOYSA-N 0 0 541.633 5.399 50 5 KKBARN C[C@H](CCc1ccccc1)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872528 554087031 /nfs/dbraw/zinc/08/70/31/554087031.db2.gz LCUIMOACHFXQOV-FYBSXPHGSA-N 0 0 531.656 7.257 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCCc1ccccc1 ZINC000035872622 554087254 /nfs/dbraw/zinc/08/72/54/554087254.db2.gz SGMLCEQGOAMOCQ-NDEPHWFRSA-N 0 0 521.592 6.618 50 5 KKBARN Cc1ccc(C)c(Cc2c(C)nc(-c3ccccc3)nc2N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000035887493 554088871 /nfs/dbraw/zinc/08/88/71/554088871.db2.gz HRDOTQZEHXDQLK-UHFFFAOYSA-N 0 0 521.621 5.530 50 5 KKBARN CCCCCc1ccc(C(=O)N2CCN(c3nc(C)nc(C)c3Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000035887904 554089104 /nfs/dbraw/zinc/08/91/04/554089104.db2.gz JJBJGBRXSVNCQB-UHFFFAOYSA-N 0 0 501.631 5.288 50 5 KKBARN Cc1cccc(-c2nc(C)c(Cc3ccccc3)c(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)n2)c1 ZINC000035889819 554089884 /nfs/dbraw/zinc/08/98/84/554089884.db2.gz PAOZWXDYKVWKQE-UHFFFAOYSA-N 0 0 507.594 5.222 50 5 KKBARN Cc1nc(-c2cccc(F)c2)nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1Cc1ccccc1 ZINC000035890393 554089927 /nfs/dbraw/zinc/08/99/27/554089927.db2.gz JDJJVYHIBSCASA-UHFFFAOYSA-N 0 0 511.557 5.053 50 5 KKBARN CCc1cccc2c([C@H](CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3cccc4c3OCO4)c[nH]c21 ZINC000035908212 554092656 /nfs/dbraw/zinc/09/26/56/554092656.db2.gz BYROEMXJEXOHCC-RUZDIDTESA-N 0 0 526.593 5.238 50 5 KKBARN CCOCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000098015742 554101836 /nfs/dbraw/zinc/10/18/36/554101836.db2.gz WKVUYDHVGYKVNB-UHFFFAOYSA-N 0 0 541.486 5.529 50 5 KKBARN Cc1nn(-c2ccc(C)cc2)c(NC(=O)CN(CC(C)C)C(=O)c2ccc(C)c([N+](=O)[O-])c2)c1-c1ccccc1 ZINC000098017205 554106818 /nfs/dbraw/zinc/10/68/18/554106818.db2.gz JFNHYJDSJSQKLB-UHFFFAOYSA-N 0 0 539.636 6.110 50 5 KKBARN COc1ccc(-c2cc(C(=O)NC(c3ccccc3)c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)n2)c(OC)c1 ZINC000098017320 554107654 /nfs/dbraw/zinc/10/76/54/554107654.db2.gz RAXXPKZVEUYBCE-UHFFFAOYSA-N 0 0 534.572 5.984 50 5 KKBARN COc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)n(-c3ccc([N+](=O)[O-])cc3)n2)c(OC)c1 ZINC000098017321 554107685 /nfs/dbraw/zinc/10/76/85/554107685.db2.gz XKEPYKRWFQKBSN-UHFFFAOYSA-N 0 0 547.999 5.081 50 5 KKBARN CCCN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000098019673 554113938 /nfs/dbraw/zinc/11/39/38/554113938.db2.gz FJDCIDUAPHJMJM-RUZDIDTESA-N 0 0 548.086 5.193 50 5 KKBARN Cc1ccccc1[C@H]1c2ccsc2CCN1C(=O)CN(Cc1ccco1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000098019765 554114465 /nfs/dbraw/zinc/11/44/65/554114465.db2.gz KMJYOODIQSXTHA-NDEPHWFRSA-N 0 0 529.618 5.683 50 5 KKBARN Cc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c(=O)c2c1 ZINC000098019911 554115321 /nfs/dbraw/zinc/11/53/21/554115321.db2.gz RJBYKVBFJAEFPN-DEOSSOPVSA-N 0 0 640.114 5.062 50 5 KKBARN CC(C)N(CC(=O)N1CCCC[C@H]1c1nc(-c2cccc(Cl)c2)no1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000098021287 554117688 /nfs/dbraw/zinc/11/76/88/554117688.db2.gz XESMHQROOHQAHP-FQEVSTJZSA-N 0 0 546.411 5.556 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)N1CCN(c2ccccc2F)CC1 ZINC000098021342 554118039 /nfs/dbraw/zinc/11/80/39/554118039.db2.gz ZQRWNTZTFFXNLM-NDEPHWFRSA-N 0 0 562.645 6.608 50 5 KKBARN COc1ccc(CCNC(=O)C[C@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccccc2)cc1OC ZINC000098021399 554118441 /nfs/dbraw/zinc/11/84/41/554118441.db2.gz SHYQMMIACPLUFQ-NDEPHWFRSA-N 0 0 563.654 6.496 50 5 KKBARN CCOC(=O)C1CCN(C(=O)C[C@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2cccc(F)c2)CC1 ZINC000098021439 554118707 /nfs/dbraw/zinc/11/87/07/554118707.db2.gz HICDDKGPUMOBHC-MHZLTWQESA-N 0 0 557.622 6.061 50 5 KKBARN CCOC(=O)[C@H]1CCCN(C(=O)C[C@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccc(F)cc2)C1 ZINC000098021483 554118981 /nfs/dbraw/zinc/11/89/81/554118981.db2.gz FZFWFVXVVUMXAM-IGKIAQTJSA-N 0 0 557.622 6.061 50 5 KKBARN O=C(Nc1cc(C(=O)Nc2ccc(I)cc2)cc(C(=O)Nc2ccc(I)cc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000098043305 554126450 /nfs/dbraw/zinc/12/64/50/554126450.db2.gz XXXIUTSKIDVVCV-UHFFFAOYSA-N 0 0 732.272 6.561 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc([C@@H]5CCCN(S(=O)(=O)c6ccc(Cl)cc6)C5)nc34)c21 ZINC000098046160 554136413 /nfs/dbraw/zinc/13/64/13/554136413.db2.gz GKZMPLYOLOQGNX-CYBMUJFWSA-N 0 0 549.028 5.355 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc([C@H]5CCCN(S(=O)(=O)c6ccc(Cl)cc6)C5)nc34)c21 ZINC000098046161 554136449 /nfs/dbraw/zinc/13/64/49/554136449.db2.gz GKZMPLYOLOQGNX-ZDUSSCGKSA-N 0 0 549.028 5.355 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(F)cc6Cl)o5)nc34)c21 ZINC000098046191 554136751 /nfs/dbraw/zinc/13/67/51/554136751.db2.gz HKHUZZFNWDWQFZ-UHFFFAOYSA-N 0 0 533.894 6.846 50 5 KKBARN Cc1nn(Cc2nc3c4sc5nc(C(F)(F)F)cc(-c6cnn(C)c6C)c5c4ncn3n2)c(C)c1Cl ZINC000098046236 554137000 /nfs/dbraw/zinc/13/70/00/554137000.db2.gz IQSVLBCGVYOWPV-UHFFFAOYSA-N 0 0 531.955 5.130 50 5 KKBARN COC(=O)c1c(C)oc2ccc(N(C(=O)c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3ccc4ccccc4c3)cc21 ZINC000098048386 554161624 /nfs/dbraw/zinc/16/16/24/554161624.db2.gz RLHSUMITUJEIIS-UHFFFAOYSA-N 0 0 544.541 5.625 50 5 KKBARN COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc21 ZINC000098048390 554161649 /nfs/dbraw/zinc/16/16/49/554161649.db2.gz JPCFOHGCDBDKJL-UHFFFAOYSA-N 0 0 542.953 5.434 50 5 KKBARN COc1ccc(-c2cc(-c3ccc(C)cc3)c3c(N)c(C(=O)Nc4ccc(OC)cc4[N+](=O)[O-])sc3n2)cc1 ZINC000098048704 554161819 /nfs/dbraw/zinc/16/18/19/554161819.db2.gz VHNRXWPRLWQKLX-UHFFFAOYSA-N 0 0 540.601 6.699 50 5 KKBARN CCOc1ccc([C@@H]2[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000098049931 554170380 /nfs/dbraw/zinc/17/03/80/554170380.db2.gz YYMWWJMYHPCEGX-FGZHOGPDSA-N 0 0 526.332 5.053 50 5 KKBARN COc1ccc(Br)cc1[C@@H]1[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cccc(Cl)c1C ZINC000098049993 554170809 /nfs/dbraw/zinc/17/08/09/554170809.db2.gz KNZABRBTVXEQDG-FGZHOGPDSA-N 0 0 570.783 5.080 50 5 KKBARN COc1ccc(Br)cc1[C@@H]1[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Cl)cc1C ZINC000098050077 554171647 /nfs/dbraw/zinc/17/16/47/554171647.db2.gz FRHOXTYGBAFIBA-FGZHOGPDSA-N 0 0 570.783 5.080 50 5 KKBARN O=c1oc(=O)c2cc(Cl)c3c4c(Cl)cc5c(=O)oc(=O)c6cc(Cl)c(c7c(Cl)cc1c2c73)c4c65 ZINC000100007728 554179049 /nfs/dbraw/zinc/17/90/49/554179049.db2.gz YGRXZLAMYLGXMF-UHFFFAOYSA-N 0 0 530.102 6.160 50 5 KKBARN O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1-c1cc(Br)ccc1Br ZINC000100026051 554183605 /nfs/dbraw/zinc/18/36/05/554183605.db2.gz GAYYOYHQEPYHRE-KPKJPENVSA-N 0 0 527.172 5.989 50 5 KKBARN Cc1ccc(-n2c(=O)c3cc(I)ccc3nc2/C=C/c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000100026132 554183681 /nfs/dbraw/zinc/18/36/81/554183681.db2.gz HWOAWWPGBTUDQQ-YRNVUSSQSA-N 0 0 523.330 5.686 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1CCc1ccccc1 ZINC000100026541 554183818 /nfs/dbraw/zinc/18/38/18/554183818.db2.gz XHPQAGOTVUMWKE-FMIVXFBMSA-N 0 0 523.330 5.322 50 5 KKBARN Brc1c2ccc(n2)c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2ccc1n2 ZINC000100041487 554192701 /nfs/dbraw/zinc/19/27/01/554192701.db2.gz SSDAPHKBPYAYKP-UHFFFAOYSA-N 0 0 617.550 10.634 50 5 KKBARN O=[N+]([O-])c1cc2c(c(Nc3ccc(Cl)c(Cl)c3)n(-c3ccc(Cl)c(Cl)c3)[n+]2[O-])c([N+](=O)[O-])c1 ZINC000100083562 554207852 /nfs/dbraw/zinc/20/78/52/554207852.db2.gz YFTJBNJREIAYJV-UHFFFAOYSA-N 0 0 529.123 6.438 50 5 KKBARN O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100085788 554208694 /nfs/dbraw/zinc/20/86/94/554208694.db2.gz XVFUQPAZKCFNTH-UHFFFAOYSA-N 0 0 500.423 5.702 50 5 KKBARN COc1c(Cl)cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1Cl ZINC000100217494 554251190 /nfs/dbraw/zinc/25/11/90/554251190.db2.gz PURVSTMLJFXKRX-AQOBYAHYSA-N 0 0 587.548 6.889 50 5 KKBARN C[C@H](CCc1ccccc1)Nc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-] ZINC000100233237 554257482 /nfs/dbraw/zinc/25/74/82/554257482.db2.gz JNCPFDQDRDNNBW-HXUWFJFHSA-N 0 0 573.513 5.301 50 5 KKBARN C[C@@H](CCc1ccccc1)Nc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-] ZINC000100233234 554257550 /nfs/dbraw/zinc/25/75/50/554257550.db2.gz JNCPFDQDRDNNBW-FQEVSTJZSA-N 0 0 573.513 5.301 50 5 KKBARN O=C1S/C(=C\c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccc(F)cc1 ZINC000100260284 554265279 /nfs/dbraw/zinc/26/52/79/554265279.db2.gz SRQCJVOJIJYLDK-UUYOSTAYSA-N 0 0 543.370 6.312 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3)[C@@H]2C1 ZINC000038187946 554274131 /nfs/dbraw/zinc/27/41/31/554274131.db2.gz GOKJLWIMMWFKNK-DEILPEMISA-N 0 0 520.416 7.584 50 5 KKBARN O=C(CSc1ccc(Cl)c(SCC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000039929713 554281245 /nfs/dbraw/zinc/28/12/45/554281245.db2.gz WPDWLLDGJQVOQD-UHFFFAOYSA-N 0 0 502.957 6.106 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(c3nc(-c4ccc(Br)cc4)cs3)CC2)cc1NCc1ccccc1 ZINC000100288415 554281495 /nfs/dbraw/zinc/28/14/95/554281495.db2.gz ZIOLEVWPWAFPML-UHFFFAOYSA-N 0 0 550.482 6.420 50 5 KKBARN O=C(c1ccc(Cl)cc1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000040487490 554286946 /nfs/dbraw/zinc/28/69/46/554286946.db2.gz UFTUCCWNURIMLI-OCQBKZJESA-N 0 0 516.941 6.593 50 5 KKBARN O=C(c1ccc(Cl)cc1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000040487499 554287468 /nfs/dbraw/zinc/28/74/68/554287468.db2.gz LJIUBPVRISHRAV-DPAPPHFXSA-N 0 0 516.941 6.593 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100308353 554297028 /nfs/dbraw/zinc/29/70/28/554297028.db2.gz OLOPHTOKWFJOFF-DKODJIDWSA-N 0 0 593.577 6.429 50 5 KKBARN Cc1cc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccc(OC(F)F)cc2)no1 ZINC000044088225 554301262 /nfs/dbraw/zinc/30/12/62/554301262.db2.gz NZWOLGKBBMEFJL-UHFFFAOYSA-N 0 0 501.471 5.076 50 5 KKBARN COc1ccc(CCNc2cc(N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ccc2[N+](=O)[O-])cc1OC ZINC000100322576 554306621 /nfs/dbraw/zinc/30/66/21/554306621.db2.gz MXHSYFGRTHQQBK-UHFFFAOYSA-N 0 0 595.505 5.084 50 5 KKBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(-c5ccc(Cl)cc5)c5ccccc5c4=O)c3)CC2)cc1 ZINC000100340323 554324944 /nfs/dbraw/zinc/32/49/44/554324944.db2.gz FQWDMRFOODCXBG-UHFFFAOYSA-N 0 0 616.099 5.434 50 5 KKBARN O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000049762581 554325146 /nfs/dbraw/zinc/32/51/46/554325146.db2.gz IODFOBPZJQDETA-KCIBBDPESA-N 0 0 559.553 5.590 50 5 KKBARN CCOc1ccc(-n2c3nc(SCC(=O)Nc4ccc(N(C)C)cc4)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000050861848 554328163 /nfs/dbraw/zinc/32/81/63/554328163.db2.gz MJEOTLGFBVULSK-UHFFFAOYSA-N 0 0 586.768 6.813 50 5 KKBARN CCOC(=O)CC(=O)CSc1nc2c(sc(=S)n2-c2ccc(C(=O)OCC)cc2)c2nc3ccccc3n21 ZINC000050861853 554328310 /nfs/dbraw/zinc/32/83/10/554328310.db2.gz WRMITEZDZMZRDW-UHFFFAOYSA-N 0 0 566.686 5.408 50 5 KKBARN COc1cccc(-n2c3nc(SCC(=O)NC4CCCCC4)n4c5ccccc5nc4c3sc2=S)c1 ZINC000050861871 554328346 /nfs/dbraw/zinc/32/83/46/554328346.db2.gz HEHDFSLMUPRZTP-UHFFFAOYSA-N 0 0 535.720 6.167 50 5 KKBARN Cc1ccccc1-n1c(=S)sc2c3nc4ccccc4n3c(SCC(=O)Nc3nccs3)nc21 ZINC000050861948 554328351 /nfs/dbraw/zinc/32/83/51/554328351.db2.gz RLSGHHKJIHNNQS-UHFFFAOYSA-N 0 0 520.690 6.113 50 5 KKBARN COc1cccc(NC(=O)CSc2nc3c(sc(=S)n3-c3cccc(OC)c3)c3nc4ccccc4n32)c1 ZINC000050861865 554328358 /nfs/dbraw/zinc/32/83/58/554328358.db2.gz SKNYIFDNWBAQQL-UHFFFAOYSA-N 0 0 559.698 6.365 50 5 KKBARN CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1 ZINC000051103489 554329023 /nfs/dbraw/zinc/32/90/23/554329023.db2.gz VURJIIOXOVRNDN-UHFFFAOYSA-N 0 0 542.583 6.872 50 5 KKBARN O=C(CSc1nnc2c3sc4nc(-c5ccccc5)c5c(c4c3ncn12)CCC5)Nc1ccc(Br)cc1 ZINC000053291988 554332352 /nfs/dbraw/zinc/33/23/52/554332352.db2.gz AADDVXUCBYJWQQ-UHFFFAOYSA-N 0 0 587.528 6.536 50 5 KKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000100357664 554338150 /nfs/dbraw/zinc/33/81/50/554338150.db2.gz JMHQRRBDCFWMEC-ZMOGYAJESA-N 0 0 559.427 7.116 50 5 KKBARN CC(C)Cc1nc2sc3c(ncn4c(SCC(=O)c5ccc(Br)cc5)nnc34)c2c2c1CCC2 ZINC000053335795 554340987 /nfs/dbraw/zinc/34/09/87/554340987.db2.gz HFNBVWNCMUIZOJ-UHFFFAOYSA-N 0 0 552.523 6.312 50 5 KKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc2ccccc2c1 ZINC000100360824 554343719 /nfs/dbraw/zinc/34/37/19/554343719.db2.gz BUSMPYDZPSFYAN-OGLMXYFKSA-N 0 0 540.597 6.962 50 5 KKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000100360809 554343746 /nfs/dbraw/zinc/34/37/46/554343746.db2.gz TVEAFHTVNAWGRS-FSJBWODESA-N 0 0 589.504 6.949 50 5 KKBARN CC(C)Oc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1 ZINC000100374699 554358828 /nfs/dbraw/zinc/35/88/28/554358828.db2.gz XKNJUEPROJHYJR-KMRWNETISA-N 0 0 546.712 6.361 50 5 KKBARN CC(C)Oc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)c1 ZINC000100374720 554359299 /nfs/dbraw/zinc/35/92/99/554359299.db2.gz REMPQDLGZLRQSZ-MGIIHASJSA-N 0 0 546.712 6.361 50 5 KKBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1C ZINC000100391813 554367259 /nfs/dbraw/zinc/36/72/59/554367259.db2.gz WEONZRXQHAZNAO-OXDHSNLGSA-N 0 0 552.741 5.739 50 5 KKBARN Cc1ccc2nc(-c3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000100395913 554368920 /nfs/dbraw/zinc/36/89/20/554368920.db2.gz YOMAUMDTGKVSOO-DQEYMECFSA-N 0 0 575.577 5.614 50 5 KKBARN Cc1ccc2nc(-c3ccc(N4C(=O)[C@@H]5CCCC[C@@H]5C4=O)cc3)cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000100396179 554369926 /nfs/dbraw/zinc/36/99/26/554369926.db2.gz MBYORINFZCMYBY-PLQXJYEYSA-N 0 0 577.593 5.838 50 5 KKBARN N=C1NC(=O)/C(=C/c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)S1 ZINC000100474594 554400330 /nfs/dbraw/zinc/40/03/30/554400330.db2.gz VQZIMJYJQRXBMY-ACAGNQJTSA-N 0 0 567.137 6.070 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2s1 ZINC000059515216 554403078 /nfs/dbraw/zinc/40/30/78/554403078.db2.gz HSZRFJYBKKKYNZ-HDICACEKSA-N 0 0 592.699 6.007 50 5 KKBARN CC(C)c1ccc(C2=NN(c3ccccc3)[C@]3(SC(c4ccc([N+](=O)[O-])cc4)=NN3c3ccccc3)c3ccccc32)cc1 ZINC000100508798 554408413 /nfs/dbraw/zinc/40/84/13/554408413.db2.gz UHFGUGZJLORBPE-PSXMRANNSA-N 0 0 595.728 8.716 50 5 KKBARN O=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)nc2)cc1)c1ccccc1[N+](=O)[O-] ZINC000100552934 554415438 /nfs/dbraw/zinc/41/54/38/554415438.db2.gz IZNGXLSTYYJAJW-UHFFFAOYSA-N 0 0 560.526 6.132 50 5 KKBARN COc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000059627322 554415857 /nfs/dbraw/zinc/41/58/57/554415857.db2.gz KLWMDOHVZCGJCL-UUILKARUSA-N 0 0 555.328 5.086 50 5 KKBARN O=C(c1ccccc1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000100558040 554416962 /nfs/dbraw/zinc/41/69/62/554416962.db2.gz GLEFUDOGCYONTE-HHHXNRCGSA-N 0 0 593.437 6.857 50 5 KKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 ZINC000100563240 554418959 /nfs/dbraw/zinc/41/89/59/554418959.db2.gz SQWVFADPKAZLSG-NVMNQCDNSA-N 0 0 544.745 5.149 50 5 KKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br ZINC000100564683 554419433 /nfs/dbraw/zinc/41/94/33/554419433.db2.gz CUSVJYORUOITLW-NVMNQCDNSA-N 0 0 544.745 5.149 50 5 KKBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Br)cc2)c(Cl)c1 ZINC000100566409 554419749 /nfs/dbraw/zinc/41/97/49/554419749.db2.gz QTSCBQSVBQUURT-CIAFOILYSA-N 0 0 530.762 5.429 50 5 KKBARN O=C(Nc1ccc(F)c(Cl)c1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br ZINC000100566469 554420043 /nfs/dbraw/zinc/42/00/43/554420043.db2.gz FPKVXDFYFLPMHH-RGVLZGJSSA-N 0 0 518.726 5.559 50 5 KKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br ZINC000100566476 554420084 /nfs/dbraw/zinc/42/00/84/554420084.db2.gz WRWHMNCJMTXKFQ-YBFXNURJSA-N 0 0 545.733 5.329 50 5 KKBARN COc1ccc(Br)c(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(Br)cc2)c1 ZINC000100567347 554420347 /nfs/dbraw/zinc/42/03/47/554420347.db2.gz FGNNLPOFBDIQGL-MTJSOVHGSA-N 0 0 575.213 5.538 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Cl)cc2)cc1Br ZINC000100567376 554420412 /nfs/dbraw/zinc/42/04/12/554420412.db2.gz MKMXTAIONYXOKG-NDENLUEZSA-N 0 0 530.762 5.429 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000100567493 554420421 /nfs/dbraw/zinc/42/04/21/554420421.db2.gz QMPPVSMFCDJILT-ZBKNUEDVSA-N 0 0 565.207 6.082 50 5 KKBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000100567465 554420427 /nfs/dbraw/zinc/42/04/27/554420427.db2.gz IYYMVNAYZITZEZ-JMIUGGIZSA-N 0 0 520.756 5.973 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000100567489 554420446 /nfs/dbraw/zinc/42/04/46/554420446.db2.gz FMWKRHDXWVMVMY-JMIUGGIZSA-N 0 0 565.207 6.082 50 5 KKBARN O=C(Nc1cc(Cl)cc(Cl)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000100567529 554420600 /nfs/dbraw/zinc/42/06/00/554420600.db2.gz WINRJVMFNMBWLX-SCDVKCJHSA-N 0 0 535.727 5.873 50 5 KKBARN COc1ccc(Cl)cc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000100567533 554420644 /nfs/dbraw/zinc/42/06/44/554420644.db2.gz DXUSVRVZXGZMIG-JMIUGGIZSA-N 0 0 531.308 5.228 50 5 KKBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000100567595 554420660 /nfs/dbraw/zinc/42/06/60/554420660.db2.gz KDVRKGVBPFIUBR-ZBKNUEDVSA-N 0 0 520.756 5.973 50 5 KKBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(C)cc1Br ZINC000100567598 554420718 /nfs/dbraw/zinc/42/07/18/554420718.db2.gz IMPHXSBVBOVIHE-MTJSOVHGSA-N 0 0 544.789 5.737 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(C)cc(C)c1 ZINC000100569519 554421284 /nfs/dbraw/zinc/42/12/84/554421284.db2.gz MTOWJBOHKBCQQM-XKZIYDEJSA-N 0 0 524.371 5.392 50 5 KKBARN CCOc1ccc([C@H]2[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000100577687 554423561 /nfs/dbraw/zinc/42/35/61/554423561.db2.gz IBBVYFAYGFJVTB-FCHUYYIVSA-N 0 0 526.332 5.053 50 5 KKBARN COc1ccc([C@H]2[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1Br ZINC000100584774 554426498 /nfs/dbraw/zinc/42/64/98/554426498.db2.gz ABFRQPCDVATCFO-FCHUYYIVSA-N 0 0 615.234 5.190 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccc(OC)cc21 ZINC000100590868 554428600 /nfs/dbraw/zinc/42/86/00/554428600.db2.gz RMKMWHFVWWJVME-KOBOZNMDSA-N 0 0 625.659 5.137 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)CCCn3c4ccccc4c(=O)c4cc(C)ccc43)cc([N+](=O)[O-])c2)cc1 ZINC000100659863 554438260 /nfs/dbraw/zinc/43/82/60/554438260.db2.gz RACOGSALAGKVRW-UHFFFAOYSA-N 0 0 551.599 6.981 50 5 KKBARN O=[N+]([O-])c1cccc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000100697475 554451074 /nfs/dbraw/zinc/45/10/74/554451074.db2.gz SSHZDXIERZKXAQ-WXQJYUTRSA-N 0 0 565.626 6.230 50 5 KKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21 ZINC000100702637 554452552 /nfs/dbraw/zinc/45/25/52/554452552.db2.gz UPVKGOKZHABMRN-FYYLOGMGSA-N 0 0 533.209 7.081 50 5 KKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)c1 ZINC000100726647 554457247 /nfs/dbraw/zinc/45/72/47/554457247.db2.gz XUBLYXQIPNKDTL-UNMCSNQZSA-N 0 0 519.182 6.906 50 5 KKBARN Cc1cc(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)c(C)c2)ccc1NC(=O)c1ccc([N+](=O)[O-])s1 ZINC000100810628 554474860 /nfs/dbraw/zinc/47/48/60/554474860.db2.gz PPQJKFQHZZDKGL-UHFFFAOYSA-N 0 0 522.564 6.414 50 5 KKBARN O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccc(Cl)cc4)[C@@H](c4ccc(Cl)cc4)N23)c1 ZINC000100820780 554479950 /nfs/dbraw/zinc/47/99/50/554479950.db2.gz LOARZKMMQFPHFV-SNZUYFENSA-N 0 0 546.479 8.881 50 5 KKBARN Cc1ccccc1C(=O)CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O ZINC000100946786 554534600 /nfs/dbraw/zinc/53/46/00/554534600.db2.gz YXEFWAQUKNJZFZ-GDLZYMKVSA-N 0 0 547.571 5.118 50 5 KKBARN O=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)=N2)c1cccc([N+](=O)[O-])c1 ZINC000100999183 554551787 /nfs/dbraw/zinc/55/17/87/554551787.db2.gz IYHYUKZUKWDUEM-NRFANRHFSA-N 0 0 507.337 5.801 50 5 KKBARN c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4c(c(-c5ccccc5)c23)C2CCC4CC2)cc1 ZINC000101013699 554558872 /nfs/dbraw/zinc/55/88/72/554558872.db2.gz LYRFESCQFJZPDF-UHFFFAOYSA-N 0 0 562.756 12.416 50 5 KKBARN O=C(Nc1nc2n(n1)[C@H](c1ccccc1)CC(c1ccc(Cl)cc1)=N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101017527 554561133 /nfs/dbraw/zinc/56/11/33/554561133.db2.gz RFDXMIMCECWFGR-FQEVSTJZSA-N 0 0 507.337 5.801 50 5 KKBARN CC[C@H](Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101022807 554562264 /nfs/dbraw/zinc/56/22/64/554562264.db2.gz JZBBGLIVMSNIAR-NDEPHWFRSA-N 0 0 581.046 6.456 50 5 KKBARN O=c1c2ccccc2c(=O)c2c3[nH]c4ccccc4oc3cc(NCCCN3CCN(c4ccccc4)CC3)c12 ZINC000101028046 554564273 /nfs/dbraw/zinc/56/42/73/554564273.db2.gz ITDCVEZJJBMOIR-UHFFFAOYSA-N 0 0 530.628 5.565 50 5 KKBARN COc1ccc2c3ccc(OC(=O)[C@@H](NS(=O)(=O)c4ccc(C)cc4)c4ccccc4)c(C)c3oc(=O)c2c1 ZINC000101033951 554565352 /nfs/dbraw/zinc/56/53/52/554565352.db2.gz IQNYHZVBQZBSJE-MHZLTWQESA-N 0 0 543.597 5.197 50 5 KKBARN Cc1ccccc1CSc1nnc([C@@H](C)NC(=O)c2ccc(Br)cc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000101066205 554573144 /nfs/dbraw/zinc/57/31/44/554573144.db2.gz DKPGXVNQTZSQDL-QGZVFWFLSA-N 0 0 552.454 6.030 50 5 KKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)F)cc1)N1CCc2ccccc21 ZINC000101140472 554653018 /nfs/dbraw/zinc/65/30/18/554653018.db2.gz VMQDIMDUZIIWIO-UHFFFAOYSA-N 0 0 522.533 5.730 50 5 KKBARN COc1cc(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1NC(=O)c1cc2ccccc2o1 ZINC000101147657 554656624 /nfs/dbraw/zinc/65/66/24/554656624.db2.gz OTTZDXDETZDNHQ-NTCAYCPXSA-N 0 0 523.501 6.514 50 5 KKBARN Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3)CC2)cc1 ZINC000101160206 554659555 /nfs/dbraw/zinc/65/95/55/554659555.db2.gz XFPVJMKYAGUQPV-BMRADRMJSA-N 0 0 536.588 5.778 50 5 KKBARN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN21 ZINC000101165848 554661030 /nfs/dbraw/zinc/66/10/30/554661030.db2.gz FNXRVTBRAAEYRE-KIHHCIJBSA-N 0 0 549.370 5.056 50 5 KKBARN Cc1cc(C)cc(NC(=O)c2ccc3c(c2)nc(SCc2cccc([N+](=O)[O-])c2)n(Cc2ccccc2)c3=O)c1 ZINC000101179669 554666005 /nfs/dbraw/zinc/66/60/05/554666005.db2.gz WNKCNCVDFKEBRA-UHFFFAOYSA-N 0 0 550.640 6.514 50 5 KKBARN COc1ccc(NC(=O)c2ccc3c(c2)nc(SCc2cccc([N+](=O)[O-])c2)n(-c2ccccc2)c3=O)cc1OC ZINC000101179560 554666039 /nfs/dbraw/zinc/66/60/39/554666039.db2.gz OXFHKBNRSVJJST-UHFFFAOYSA-N 0 0 568.611 5.856 50 5 KKBARN Cc1c(C(=O)NC2CCCCC2)sc2nc(SCc3cccc([N+](=O)[O-])c3)n(CCc3ccccc3)c(=O)c12 ZINC000101180123 554666627 /nfs/dbraw/zinc/66/66/27/554666627.db2.gz PGTUMOPKAGICTG-UHFFFAOYSA-N 0 0 562.717 6.272 50 5 KKBARN CCCCCn1c(=O)c2ccc(C(=O)NCc3ccccc3Cl)cc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000101180003 554666688 /nfs/dbraw/zinc/66/66/88/554666688.db2.gz AOZARRMSFSCHJN-UHFFFAOYSA-N 0 0 551.068 6.371 50 5 KKBARN O=c1[nH]n(C2CCCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3cc4cc5c(cc4[nH]c3=O)OCCO5)c12 ZINC000101413285 554764417 /nfs/dbraw/zinc/76/44/17/554764417.db2.gz AEQFXKISCHNEMM-UHFFFAOYSA-N 0 0 552.587 6.307 50 5 KKBARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101420745 554767087 /nfs/dbraw/zinc/76/70/87/554767087.db2.gz KPSKIVXMDNISPX-YKGWIAGDSA-N 0 0 509.606 7.462 50 5 KKBARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101420734 554767108 /nfs/dbraw/zinc/76/71/08/554767108.db2.gz KPSKIVXMDNISPX-RCRUUEGKSA-N 0 0 509.606 7.462 50 5 KKBARN COc1cc2nc(SCC(=O)Nc3ccc(C)cc3C)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000101421392 554767370 /nfs/dbraw/zinc/76/73/70/554767370.db2.gz JVFGFYZBTOEUPA-UHFFFAOYSA-N 0 0 544.593 5.218 50 5 KKBARN Cc1ccc(-c2ccc(/C=c3\sc4n(c3=O)[C@H](c3ccccc3Cl)C3=C(N=4)c4ccccc4CC3)o2)cc1[N+](=O)[O-] ZINC000101502191 554789020 /nfs/dbraw/zinc/78/90/20/554789020.db2.gz FJARCURRMDMBNY-OBDCIHEFSA-N 0 0 580.065 6.449 50 5 KKBARN Cc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000101584122 554801485 /nfs/dbraw/zinc/80/14/85/554801485.db2.gz UVIAEMJQENZALW-AREMUKBSSA-N 0 0 540.555 5.727 50 5 KKBARN CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(CN4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)cc1 ZINC000101620089 554808536 /nfs/dbraw/zinc/80/85/36/554808536.db2.gz NTTOCPALHDYAAF-UHFFFAOYSA-N 0 0 559.626 5.737 50 5 KKBARN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101648377 554815980 /nfs/dbraw/zinc/81/59/80/554815980.db2.gz DDISXWZZZYTVPI-SLGOVJDISA-N 0 0 537.660 8.098 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000101670719 554824034 /nfs/dbraw/zinc/82/40/34/554824034.db2.gz HKAUMPZMOFDTTB-ZXFZPVEDSA-N 0 0 585.616 5.850 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN32)c1 ZINC000101673243 554826676 /nfs/dbraw/zinc/82/66/76/554826676.db2.gz HJDDQLIAYWPZHU-GGKJBDKJSA-N 0 0 571.589 5.585 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101673788 554827359 /nfs/dbraw/zinc/82/73/59/554827359.db2.gz FKWLUXZNSYSCKD-TVNXZVQQSA-N 0 0 576.008 6.230 50 5 KKBARN CCOc1ccc(CNc2nc(NCc3ccc(OCC)cc3)n(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000101700549 554831484 /nfs/dbraw/zinc/83/14/84/554831484.db2.gz PTLOLDGTMSCSJY-SFQUDFHCSA-N 0 0 542.596 5.562 50 5 KKBARN COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2CN2CCN(C(=O)CC(C)(C)C)CC2)cc1 ZINC000101729220 554833164 /nfs/dbraw/zinc/83/31/64/554833164.db2.gz YNCKKDASATUQOB-UHFFFAOYSA-N 0 0 541.652 5.666 50 5 KKBARN CC(C)COc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000101863801 554844934 /nfs/dbraw/zinc/84/49/34/554844934.db2.gz RKTKBAYJJSWNQQ-UHFFFAOYSA-N 0 0 526.380 6.436 50 5 KKBARN COc1cccc(C2=NN(c3nc4ccccc4c(-c4ccc(Cl)cc4)n3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000101894494 554846719 /nfs/dbraw/zinc/84/67/19/554846719.db2.gz KRIDZPXJSXQAJT-NDEPHWFRSA-N 0 0 535.991 7.223 50 5 KKBARN Cc1c(C(=O)Nc2ccc(F)cc2)nn(-c2ccc(C)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000101917762 554850960 /nfs/dbraw/zinc/85/09/60/554850960.db2.gz MJSCCUZCNDFDKQ-UHFFFAOYSA-N 0 0 567.599 5.268 50 5 KKBARN O=c1/c(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000101938434 554852247 /nfs/dbraw/zinc/85/22/47/554852247.db2.gz CFYZFQWHDUANSE-PKYOQBLNSA-N 0 0 599.590 6.506 50 5 KKBARN O=C([C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000101978986 554863340 /nfs/dbraw/zinc/86/33/40/554863340.db2.gz ATJCELYOUQRWTN-SVBPBHIXSA-N 0 0 530.650 5.228 50 5 KKBARN CC[C@H](C)NC(=O)c1nn(-c2cc(C)ccc2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)(C)C)c1C ZINC000102033226 554868370 /nfs/dbraw/zinc/86/83/70/554868370.db2.gz UYKSNPGTICXUSV-SFHVURJKSA-N 0 0 557.673 5.103 50 5 KKBARN Cc1ccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccc(C)cc2C)[C@@H]3c2ccccc2[N+](=O)[O-])cc1 ZINC000102120895 554883740 /nfs/dbraw/zinc/88/37/40/554883740.db2.gz JNVVNKIFKHAWLH-MHZLTWQESA-N 0 0 536.592 5.896 50 5 KKBARN Cc1ccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccc(C)cc2C)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000102120899 554883775 /nfs/dbraw/zinc/88/37/75/554883775.db2.gz JNKUVTBJRKWCSH-MHZLTWQESA-N 0 0 536.592 5.896 50 5 KKBARN Cc1ccc(-n2ncc(C(=O)Nc3cc([N+](=O)[O-])ccc3F)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C ZINC000102131679 554885764 /nfs/dbraw/zinc/88/57/64/554885764.db2.gz HKXQHIDKIFQLNZ-UHFFFAOYSA-N 0 0 537.592 5.903 50 5 KKBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3cc([N+](=O)[O-])ccc3F)cnn2-c2ccc(F)cc2)CC1 ZINC000102132803 554886865 /nfs/dbraw/zinc/88/68/65/554886865.db2.gz UYFHYYOWQPBSTJ-UHFFFAOYSA-N 0 0 527.528 5.426 50 5 KKBARN O=C(Nc1ccc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2[N+](=O)[O-])c([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000102187101 554893779 /nfs/dbraw/zinc/89/37/79/554893779.db2.gz BKBWEVHKNQNPMR-UHFFFAOYSA-N 0 0 518.432 5.953 50 5 KKBARN Cc1ccc(N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@@H]2C[C@H](C)N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3cc(C)ccc32)cc1 ZINC000102274027 554906117 /nfs/dbraw/zinc/90/61/17/554906117.db2.gz GPINBUBEJZOIEY-YKYAZFJMSA-N 0 0 616.674 7.746 50 5 KKBARN CC1(C)Cc2c(c(=S)n(-c3ccccc3)c3nc(SCC(=O)Nc4ccccc4[N+](=O)[O-])n(-c4ccccc4)c(=N)c23)CO1 ZINC000102410549 554923356 /nfs/dbraw/zinc/92/33/56/554923356.db2.gz LRLATGADQZVAKL-UHFFFAOYSA-N 0 0 624.748 6.515 50 5 KKBARN O=C(Oc1ccc(C2(c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)CCCC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000102409779 554923397 /nfs/dbraw/zinc/92/33/97/554923397.db2.gz UPCMMMHPGYNEAQ-UHFFFAOYSA-N 0 0 552.539 6.802 50 5 KKBARN O=[N+]([O-])c1ccccc1-c1nc2c([nH]1)c1cc(I)ccc1c1ccc(I)cc21 ZINC000102413028 554923866 /nfs/dbraw/zinc/92/38/66/554923866.db2.gz HYQHIUADFGHVFL-UHFFFAOYSA-N 0 0 591.146 6.654 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)SC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccccc12 ZINC000102416680 554925159 /nfs/dbraw/zinc/92/51/59/554925159.db2.gz MPNWBVUYHIRPHZ-HKBQPEDESA-N 0 0 551.693 7.517 50 5 KKBARN O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccc(OC(F)F)cc4)[C@@H](c4ccc(OC(F)F)cc4)N23)c1 ZINC000102424338 554925542 /nfs/dbraw/zinc/92/55/42/554925542.db2.gz YIUGADJIEZPSNK-SNZUYFENSA-N 0 0 609.601 8.777 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(C)(C)C)cc1)N1c3ccccc3N=C(Nc3ccc(Cl)c([N+](=O)[O-])c3)C1=N2 ZINC000102443551 554930320 /nfs/dbraw/zinc/93/03/20/554930320.db2.gz BQYOEARIDZSTLY-WJOKGBTCSA-N 0 0 616.125 8.835 50 5 KKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000102453440 554933599 /nfs/dbraw/zinc/93/35/99/554933599.db2.gz HLSYQYZNTNQQBK-XMMPIXPASA-N 0 0 525.483 7.210 50 5 KKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000102453449 554933665 /nfs/dbraw/zinc/93/36/65/554933665.db2.gz UZXJMYMZRFXGLF-SSEXGKCCSA-N 0 0 568.029 8.615 50 5 KKBARN CCOC(=O)[C@@H]1CCCN(CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000102468380 554936199 /nfs/dbraw/zinc/93/61/99/554936199.db2.gz NORSNWNIUFFSLP-OAQYLSRUSA-N 0 0 581.713 6.316 50 5 KKBARN COc1cccc([N+](=O)[O-])c1NC(=S)N[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl ZINC000102579521 554972034 /nfs/dbraw/zinc/97/20/34/554972034.db2.gz XAOYSWABDKBLSS-QFIPXVFZSA-N 0 0 567.882 5.534 50 5 KKBARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(Cl)cc1 ZINC000102646515 554992691 /nfs/dbraw/zinc/99/26/91/554992691.db2.gz SBJYTCGSPSXMOJ-WHLCRQNOSA-N 0 0 501.970 7.208 50 5 KKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000102648865 554994571 /nfs/dbraw/zinc/99/45/71/554994571.db2.gz PMCNEAFZCMADMF-NDEPHWFRSA-N 0 0 515.997 7.283 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000102711341 555016799 /nfs/dbraw/zinc/01/67/99/555016799.db2.gz FYJZSTHYPIYGTO-JIMJEQGWSA-N 0 0 511.559 5.370 50 5 KKBARN O=C(NCc1ccccc1Cl)C1CCC(Cn2c(=O)c3ccccc3nc2SCc2cccc([N+](=O)[O-])c2)CC1 ZINC000102745912 555037990 /nfs/dbraw/zinc/03/79/90/555037990.db2.gz JWECNKASVSSLRI-UHFFFAOYSA-N 0 0 577.106 6.373 50 5 KKBARN COc1ccc(CNC(=O)CCCCCn2c(=O)c3cc4c(cc3nc2SCc2ccc([N+](=O)[O-])cc2)OCO4)cc1 ZINC000102755724 555048115 /nfs/dbraw/zinc/04/81/15/555048115.db2.gz LJVXGVKHRVZOTF-UHFFFAOYSA-N 0 0 590.658 5.211 50 5 KKBARN Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C(=O)C3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@H](C)C[C@H]43)C2=O)cc1 ZINC000102773939 555062408 /nfs/dbraw/zinc/06/24/08/555062408.db2.gz ZHMPSVRXUUTODJ-IDISGSTGSA-N 0 0 538.604 5.559 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O ZINC000102791919 555069281 /nfs/dbraw/zinc/06/92/81/555069281.db2.gz YCNHXAVLKAKAIG-KDXMTYKHSA-N 0 0 562.003 5.836 50 5 KKBARN O=C(c1ccc(Cl)cc1)[C@H]1C(=O)N(c2ccc(Oc3ccccc3)cc2)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102803256 555072722 /nfs/dbraw/zinc/07/27/22/555072722.db2.gz IYIOOKBSDDQFMP-UIOOFZCWSA-N 0 0 541.947 6.337 50 5 KKBARN CC[C@H](C(=O)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4[N+](=O)[O-])n32)C[C@@H]1C)c1ccccc1 ZINC000102814438 555075928 /nfs/dbraw/zinc/07/59/28/555075928.db2.gz XWKOADJTDKGCLV-UNMCSNQZSA-N 0 0 535.608 5.084 50 5 KKBARN CC[C@H](C)[C@@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000102827140 555077697 /nfs/dbraw/zinc/07/76/97/555077697.db2.gz WVVLYMVXRJXTNZ-ZBNJIQGBSA-N 0 0 544.431 5.059 50 5 KKBARN CC[C@@H](C)[C@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000102827137 555077739 /nfs/dbraw/zinc/07/77/39/555077739.db2.gz WVVLYMVXRJXTNZ-QIOYAMPPSA-N 0 0 544.431 5.059 50 5 KKBARN CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000102827138 555077783 /nfs/dbraw/zinc/07/77/83/555077783.db2.gz WVVLYMVXRJXTNZ-JBTKRXALSA-N 0 0 544.431 5.059 50 5 KKBARN CC[C@]1(C)Cc2c(sc3c2c2nnc(SCc4ccc(OC)cc4)n2c2nnc(SCc4ccc(OC)cc4)n23)CO1 ZINC000102836123 555080252 /nfs/dbraw/zinc/08/02/52/555080252.db2.gz SKDMVCOXNBUITF-SSEXGKCCSA-N 0 0 618.810 6.830 50 5 KKBARN Cc1ccc(NC(=O)[C@H](OC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc32)c2ccccc2)c([N+](=O)[O-])c1 ZINC000102849208 555084671 /nfs/dbraw/zinc/08/46/71/555084671.db2.gz UKXHALDCKZKXIG-MUUNZHRXSA-N 0 0 548.555 5.198 50 5 KKBARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(OC)c(OC)c1 ZINC000102875248 555105344 /nfs/dbraw/zinc/10/53/44/555105344.db2.gz DSCIVNJGQHNIGS-PVAZPRTOSA-N 0 0 569.658 7.742 50 5 KKBARN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1 ZINC000102877141 555106714 /nfs/dbraw/zinc/10/67/14/555106714.db2.gz FHJDUXIIMCMZBY-PFBJBMPXSA-N 0 0 604.402 6.172 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)c2ccccc2n3CC)c(=O)n1CCc1ccccc1 ZINC000102885036 555115183 /nfs/dbraw/zinc/11/51/83/555115183.db2.gz VEFNOSJSVTWICZ-UHFFFAOYSA-N 0 0 562.677 7.217 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000102889847 555124381 /nfs/dbraw/zinc/12/43/81/555124381.db2.gz JOLGNNANNAVUIK-UUQNIDNHSA-N 0 0 586.560 5.359 50 5 KKBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000102890790 555126114 /nfs/dbraw/zinc/12/61/14/555126114.db2.gz BVDAAQKWCKLXRL-FCEKVYKBSA-N 0 0 583.528 5.013 50 5 KKBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000102890795 555126237 /nfs/dbraw/zinc/12/62/37/555126237.db2.gz BVDAAQKWCKLXRL-IARZGTGTSA-N 0 0 583.528 5.013 50 5 KKBARN COc1cc(-c2cc3[nH]c4ccccc4n3c(=O)c2Sc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000102919041 555144862 /nfs/dbraw/zinc/14/48/62/555144862.db2.gz ATEITHNMNDOZKE-UHFFFAOYSA-N 0 0 503.536 5.533 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc4c(c3)OCO4)CCC[C@@H]2[C@H]1c1ccc2c(c1)OCO2 ZINC000102928414 555153730 /nfs/dbraw/zinc/15/37/30/555153730.db2.gz VXGNXCVRIIXHSM-TWHQUBANSA-N 0 0 610.623 5.326 50 5 KKBARN Cc1c2c(c(C)n1-c1ccc(C)cc1)[P@@](=Nc1cc([N+](=O)[O-])ccc1C)(N1CCOCC1)N(c1ccccc1)N=C2 ZINC000102937887 555166036 /nfs/dbraw/zinc/16/60/36/555166036.db2.gz VGXQHMYLPRLVSF-VQJSHJPSSA-N 0 0 568.618 6.794 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C)C(c1ccccc1F)=N2 ZINC000102940496 555169175 /nfs/dbraw/zinc/16/91/75/555169175.db2.gz DONOBNPTIHBQLS-RRHRGVEJSA-N 0 0 559.542 5.572 50 5 KKBARN CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F ZINC000102940670 555169427 /nfs/dbraw/zinc/16/94/27/555169427.db2.gz QWTLUNQUEKVZPK-BJMVGYQFSA-N 0 0 522.913 6.407 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C)C(c1cccs1)=N2 ZINC000102940870 555169599 /nfs/dbraw/zinc/16/95/99/555169599.db2.gz SAJRBOZHRYXRBS-QNGWXLTQSA-N 0 0 547.581 5.495 50 5 KKBARN CCOC(=O)c1c2nc3ccccc3nc2n(CCc2ccccc2)c1NC(=O)/C=C\c1cccc([N+](=O)[O-])c1 ZINC000102945731 555171685 /nfs/dbraw/zinc/17/16/85/555171685.db2.gz IYSUEVLCCAAIHR-NXVVXOECSA-N 0 0 535.560 5.564 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@H]3c2ccc(OCC)cc2)cc1 ZINC000102960850 555176176 /nfs/dbraw/zinc/17/61/76/555176176.db2.gz DMGUHELCQUBQIA-LDBUFFFPSA-N 0 0 551.643 7.229 50 5 KKBARN COc1ccccc1/C=C1\CCC[C@H]2C1=NN(C(=O)c1ccc(N3CCOCC3)c([N+](=O)[O-])c1)[C@H]2c1ccccc1OC ZINC000102967821 555180346 /nfs/dbraw/zinc/18/03/46/555180346.db2.gz MOAXSUQGWYIMQZ-CJKCCVOKSA-N 0 0 582.657 5.885 50 5 KKBARN Cc1ccc(S(=O)(=O)N(c2cccc(C(F)(F)F)c2)S(=O)(=O)/C=C/c2ccccc2)cc1[N+](=O)[O-] ZINC000102973617 555183582 /nfs/dbraw/zinc/18/35/82/555183582.db2.gz CFRZLTHAGCXSIZ-OUKQBFOZSA-N 0 0 526.514 5.118 50 5 KKBARN O=[N+]([O-])c1cc(S(=O)(=O)N(c2ccc(Cl)cc2)S(=O)(=O)c2ccc3ccccc3c2)ccc1Cl ZINC000102973914 555183921 /nfs/dbraw/zinc/18/39/21/555183921.db2.gz IBHHAARZPOGCET-UHFFFAOYSA-N 0 0 537.402 5.639 50 5 KKBARN Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1S(=O)(=O)Nc1ccc(F)cc1 ZINC000102975274 555185094 /nfs/dbraw/zinc/18/50/94/555185094.db2.gz NXUFAWYMQFRBAM-CQSZACIVSA-N 0 0 569.489 5.046 50 5 KKBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000102988877 555191875 /nfs/dbraw/zinc/19/18/75/555191875.db2.gz LCGMRZVGRGANFO-UHFFFAOYSA-N 0 0 541.988 5.927 50 5 KKBARN C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000103001087 555201014 /nfs/dbraw/zinc/20/10/14/555201014.db2.gz UNKSAGPEBHKCFB-SFHVURJKSA-N 0 0 606.491 8.061 50 5 KKBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1 ZINC000103008375 555205220 /nfs/dbraw/zinc/20/52/20/555205220.db2.gz URDJUNGKHNTIKT-UHFFFAOYSA-N 0 0 537.638 5.941 50 5 KKBARN CSc1ccc(C(=O)c2ccccc2C(=O)Nc2nc(SCc3ccccc3)ns2)cc1[N+](=O)[O-] ZINC000103018370 555210416 /nfs/dbraw/zinc/21/04/16/555210416.db2.gz SYSWWHSKOMJQHS-UHFFFAOYSA-N 0 0 522.633 5.944 50 5 KKBARN Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)C ZINC000103021322 555212594 /nfs/dbraw/zinc/21/25/94/555212594.db2.gz IAMGYZKIOFLLBX-UHFFFAOYSA-N 0 0 528.562 5.092 50 5 KKBARN O=C(NCCN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000103021756 555213133 /nfs/dbraw/zinc/21/31/33/555213133.db2.gz WSPMPNSOWZVHGO-PCLIKHOPSA-N 0 0 524.558 5.276 50 5 KKBARN Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CCc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000103028331 555217770 /nfs/dbraw/zinc/21/77/70/555217770.db2.gz GJRAWSJEOFOBDN-UHFFFAOYSA-N 0 0 574.081 6.363 50 5 KKBARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000103049393 555231482 /nfs/dbraw/zinc/23/14/82/555231482.db2.gz XGOULTZLOVAYIA-UHFFFAOYSA-N 0 0 539.557 5.576 50 5 KKBARN O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1Cl ZINC000103053792 555235659 /nfs/dbraw/zinc/23/56/59/555235659.db2.gz DCCGPVIFWRHNKJ-UHFFFAOYSA-N 0 0 548.326 5.754 50 5 KKBARN O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccc(Cl)cc1 ZINC000103053795 555235678 /nfs/dbraw/zinc/23/56/78/555235678.db2.gz DORGNQRCEQPMOL-UHFFFAOYSA-N 0 0 562.353 5.432 50 5 KKBARN COCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000103056380 555237707 /nfs/dbraw/zinc/23/77/07/555237707.db2.gz FLUFDFYYOLBCEI-UHFFFAOYSA-N 0 0 528.352 5.427 50 5 KKBARN CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1 ZINC000103060291 555241356 /nfs/dbraw/zinc/24/13/56/555241356.db2.gz VLVWQRUSEYKBKW-UHFFFAOYSA-N 0 0 547.608 5.215 50 5 KKBARN Cc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(Cc3ccccc3)CC2)c(C)n1Cc1ccccc1 ZINC000103060269 555241369 /nfs/dbraw/zinc/24/13/69/555241369.db2.gz BYWNUNGIWNWOKG-UHFFFAOYSA-N 0 0 565.670 6.560 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)c5cccs5)CC4)n3c2)c1 ZINC000103065779 555246302 /nfs/dbraw/zinc/24/63/02/555246302.db2.gz KQUWSBGRRZQXMU-UHFFFAOYSA-N 0 0 567.671 5.995 50 5 KKBARN O=C(c1ccccc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3sc4cc([N+](=O)[O-])ccc4n23)CC1 ZINC000103074120 555253723 /nfs/dbraw/zinc/25/37/23/555253723.db2.gz JFBHDXZGMMFKPJ-UHFFFAOYSA-N 0 0 532.025 5.736 50 5 KKBARN Cc1ccc(NC(=O)[C@@H](Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)c(Cl)c2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000103079478 555258089 /nfs/dbraw/zinc/25/80/89/555258089.db2.gz UWXLIZLTONZMOV-VWLOTQADSA-N 0 0 591.480 7.325 50 5 KKBARN C[C@H](OC(=O)c1c2c(nc3ccccc31)/C(=C/c1c(F)cccc1Cl)CC2)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000103079763 555258315 /nfs/dbraw/zinc/25/83/15/555258315.db2.gz MHVMGOQKQCUKMM-WUVIJCSQSA-N 0 0 545.954 6.606 50 5 KKBARN O=C(CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 ZINC000103081238 555259937 /nfs/dbraw/zinc/25/99/37/555259937.db2.gz RGENHGIXTJSBJA-OAQYLSRUSA-N 0 0 536.755 5.208 50 5 KKBARN C[C@@H](OC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccc(Cl)c(Cl)c1)CC2)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000103081584 555260443 /nfs/dbraw/zinc/26/04/43/555260443.db2.gz HLBROJSPCYTYNN-WDMNMGCXSA-N 0 0 562.409 7.121 50 5 KKBARN O=C(COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1cccc([N+](=O)[O-])c1)Nc1cccc(Br)c1 ZINC000103083531 555262434 /nfs/dbraw/zinc/26/24/34/555262434.db2.gz OAOHWXXFQJYDHT-XMHGGMMESA-N 0 0 572.415 6.578 50 5 KKBARN Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1c2ccccc2nc2c1CCCC2=Cc1cccc([N+](=O)[O-])c1 ZINC000103083642 555262606 /nfs/dbraw/zinc/26/26/06/555262606.db2.gz XKGBCZKRQVPJJJ-LTGZKZEYSA-N 0 0 531.568 6.849 50 5 KKBARN COCCn1c(C)cc(C(=O)COC(=O)c2c3ccccc3nc3c2CCCC3=Cc2cccc([N+](=O)[O-])c2)c1C ZINC000103083649 555262634 /nfs/dbraw/zinc/26/26/34/555262634.db2.gz WBJWXDLDAXZFTQ-HAVVHWLPSA-N 0 0 553.615 6.124 50 5 KKBARN CCCCNS(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-])n2CCCC ZINC000103088138 555267159 /nfs/dbraw/zinc/26/71/59/555267159.db2.gz OXPRAABTDPGFEH-UHFFFAOYSA-N 0 0 554.094 5.207 50 5 KKBARN COc1cccc(-n2c(S[C@@H](C(=O)Nc3ccc(C)cc3[N+](=O)[O-])c3ccccc3)nc3ccccc3c2=O)c1 ZINC000103088875 555268087 /nfs/dbraw/zinc/26/80/87/555268087.db2.gz YGGOBMSENIBGNW-HHHXNRCGSA-N 0 0 552.612 6.083 50 5 KKBARN C[C@H](OC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000103090779 555269739 /nfs/dbraw/zinc/26/97/39/555269739.db2.gz YZPVNMODEPUZRE-AWEZNQCLSA-N 0 0 554.784 6.410 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](OC(=O)c1ccccc1-c1nc2ccccc2s1)c1ccccc1 ZINC000103094151 555273032 /nfs/dbraw/zinc/27/30/32/555273032.db2.gz JFGXOURJHXYJNS-VWLOTQADSA-N 0 0 588.439 7.171 50 5 KKBARN O=C(O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1cc2c(s1)CCCCC2 ZINC000103125206 555293261 /nfs/dbraw/zinc/29/32/61/555293261.db2.gz SFYNFSKRGCXSNT-JOCHJYFZSA-N 0 0 529.412 6.225 50 5 KKBARN Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CCc1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103125987 555294321 /nfs/dbraw/zinc/29/43/21/555294321.db2.gz ODGVRGBYDKDDGH-KNTRCKAVSA-N 0 0 565.674 6.110 50 5 KKBARN Cc1ccc(NC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2-c2cc(C)ccc2C)c([N+](=O)[O-])c1 ZINC000103127997 555296072 /nfs/dbraw/zinc/29/60/72/555296072.db2.gz LHYBYBHTLZTWTA-UHFFFAOYSA-N 0 0 556.669 6.678 50 5 KKBARN COc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)c(C)cc1[N+](=O)[O-] ZINC000103132569 555302271 /nfs/dbraw/zinc/30/22/71/555302271.db2.gz YVZYEWQKZOFHTN-UHFFFAOYSA-N 0 0 544.515 5.304 50 5 KKBARN COc1cc(NC(=O)COC(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)c(C)cc1[N+](=O)[O-] ZINC000103134044 555303551 /nfs/dbraw/zinc/30/35/51/555303551.db2.gz CJDRMYIMJSZNRG-UHFFFAOYSA-N 0 0 555.012 5.237 50 5 KKBARN COCCn1c(C)cc(C(=O)COC(=O)c2c3ccccc3nc3c2CCCC3=Cc2ccc([N+](=O)[O-])cc2)c1C ZINC000103139142 555309164 /nfs/dbraw/zinc/30/91/64/555309164.db2.gz NNXKANSJPXXFMT-PTGBLXJZSA-N 0 0 553.615 6.124 50 5 KKBARN CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)C(=O)C[C@H]1c1cccc(Cl)c1 ZINC000103159410 555320319 /nfs/dbraw/zinc/32/03/19/555320319.db2.gz SLYNQLVXDALJTI-LJAQVGFWSA-N 0 0 617.102 5.564 50 5 KKBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCCc2ccccc2)c1 ZINC000103159556 555320359 /nfs/dbraw/zinc/32/03/59/555320359.db2.gz LKQJHMGNGLJXJV-QGOAFFKASA-N 0 0 588.708 6.678 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCc3ccco3)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000103189513 555332911 /nfs/dbraw/zinc/33/29/11/555332911.db2.gz AREGMDWRXLVGIC-SANMLTNESA-N 0 0 544.589 5.170 50 5 KKBARN O=C(c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1cccc(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000103202298 555337821 /nfs/dbraw/zinc/33/78/21/555337821.db2.gz RYOCKCBZQBDROD-UHFFFAOYSA-N 0 0 578.072 6.648 50 5 KKBARN Cc1cccc(-c2ccc3nc(-c4ccccc4)c(CN4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103372279 555367450 /nfs/dbraw/zinc/36/74/50/555367450.db2.gz RLAMGGUJJPRRCX-UHFFFAOYSA-N 0 0 531.616 5.843 50 5 KKBARN COc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)C(=O)N(CC(C)C)C2=O)cc1 ZINC000103382224 555372085 /nfs/dbraw/zinc/37/20/85/555372085.db2.gz ROBDRMGLEXSYBB-UHFFFAOYSA-N 0 0 546.605 5.296 50 5 KKBARN Cc1cccc(CSc2nnc([C@@H](Cc3ccccc3)NC(=O)c3ccc(Cl)cc3Cl)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000103399375 555385777 /nfs/dbraw/zinc/38/57/77/555385777.db2.gz NDNUPCQSMWHQJH-MUUNZHRXSA-N 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O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000103546622 555440893 /nfs/dbraw/zinc/44/08/93/555440893.db2.gz PSQFWVFXXVDHGV-YGGCMVMVSA-N 0 0 541.563 5.451 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N32)c1 ZINC000103547617 555441636 /nfs/dbraw/zinc/44/16/36/555441636.db2.gz VRNRUJWSUQUVEG-CWDXJPQLSA-N 0 0 599.643 6.158 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103549380 555442376 /nfs/dbraw/zinc/44/23/76/555442376.db2.gz HKAUMPZMOFDTTB-ZPNDBRHUSA-N 0 0 585.616 5.850 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=Cc4ccccc4N32)c1 ZINC000103550155 555443088 /nfs/dbraw/zinc/44/30/88/555443088.db2.gz WPRUOCSKEYLTNL-HEFUCBFLSA-N 0 0 571.589 5.460 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103550588 555443420 /nfs/dbraw/zinc/44/34/20/555443420.db2.gz DYEXHBYXRFDPOE-NBJHOTSESA-N 0 0 576.008 6.104 50 5 KKBARN O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21 ZINC000103557450 555446945 /nfs/dbraw/zinc/44/69/45/555446945.db2.gz HNXUXIGIRRUIAS-OVDFTCDZSA-N 0 0 547.592 5.512 50 5 KKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253537500 560039919 /nfs/dbraw/zinc/03/99/19/560039919.db2.gz HWWNKOPGLSAYEI-QHXJOSOTSA-N 0 0 535.769 9.162 50 5 biogenic,in-vitro KKBARN CC(C)(C)c1ccc(Cn2cc(/C=C3/SC(=O)N(CCOc4ccc([N+](=O)[O-])cc4)C3=O)c3ccccc32)cc1 ZINC000103949356 571370427 /nfs/dbraw/zinc/37/04/27/571370427.db2.gz XAVNNPNJYOEJKU-MTDXEUNCSA-N 0 0 555.656 7.011 50 5 KKBARN C[C@@H]1N(C)c2cc(NC(=O)c3cccs3)c([P@](=O)(Nc3ccccc3[N+](=O)[O-])N3CCOCC3)cc2C1(C)C 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COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000104072103 571372185 /nfs/dbraw/zinc/37/21/85/571372185.db2.gz VHAYLQVBACKSHU-JWCPUPCESA-N 0 0 557.603 6.066 50 5 KKBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC1CCC(CC2CCC(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000104105891 571373937 /nfs/dbraw/zinc/37/39/37/571373937.db2.gz XZLFUBXWVWAUCT-LQGKIZFRSA-N 0 0 560.651 5.970 50 5 KKBARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4cccc([N+](=O)[O-])c4)CC3=Nc3ccccc3N2C(C)=O)cc1OC ZINC000104161476 571375714 /nfs/dbraw/zinc/37/57/14/571375714.db2.gz DLDJLDQBMJBPGU-ACSYHNTCSA-N 0 0 513.550 6.182 50 5 KKBARN O=C(O[C@@H]1CCCCc2ccc(cc2)CCCC[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000104223418 571377439 /nfs/dbraw/zinc/37/74/39/571377439.db2.gz GYFHFERMBSDBFP-HNRBIFIRSA-N 0 0 546.576 6.393 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)c1ccccc1C(c1ccc(C(C)(C)C)cc1)=NN2c1ccccc1 ZINC000104496085 571381275 /nfs/dbraw/zinc/38/12/75/571381275.db2.gz LRGNDYIUQQRYON-XIFFEERXSA-N 0 0 575.694 7.431 50 5 KKBARN O=C1S/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)N1Cc1ccc(F)cc1Cl ZINC000105981302 571409828 /nfs/dbraw/zinc/40/98/28/571409828.db2.gz CIIHOJBWFMLJLD-MYKKPKGFSA-N 0 0 521.957 6.627 50 5 KKBARN COc1ccc(Cn2cc([C@@H](CC(=O)NC[C@]3(C)CCCO3)c3cccc([N+](=O)[O-])c3)c3ccccc32)cc1 ZINC000105987916 571409909 /nfs/dbraw/zinc/40/99/09/571409909.db2.gz DQCFOGQAJWHHES-DHIFEGFHSA-N 0 0 527.621 5.814 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000106015731 571410364 /nfs/dbraw/zinc/41/03/64/571410364.db2.gz ZOBFGCHQGWUOAD-OYUWMTPXSA-N 0 0 606.012 5.067 50 5 KKBARN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000106020937 571410930 /nfs/dbraw/zinc/41/09/30/571410930.db2.gz BBUWHNWAKLCWMN-ZONZVBGPSA-N 0 0 569.957 5.519 50 5 KKBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(Cl)cc3Cl)N3C=Cc4ccccc4[C@H]23)C1O ZINC000107176123 571419831 /nfs/dbraw/zinc/41/98/31/571419831.db2.gz BFCHFVQHFQCYDZ-ZYQDXHPFSA-N 0 0 548.382 5.608 50 5 KKBARN O=[N+]([O-])c1ccc(Nc2ccc(Cc3ccc(Nc4ccc([N+](=O)[O-])c5nonc54)cc3)cc2)c2nonc21 ZINC000108941388 571427654 /nfs/dbraw/zinc/42/76/54/571427654.db2.gz YDWWKQAMJIUJJT-UHFFFAOYSA-N 0 0 524.453 5.653 50 5 KKBARN CCN(CC)[P@](/C=C1\N(C)c2ccccc2C1(C)C)(=NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)c1ccccc1n2CC ZINC000109937815 571430243 /nfs/dbraw/zinc/43/02/43/571430243.db2.gz OBIQUUKRGRFVJR-OHWFQBMFSA-N 0 0 633.733 8.915 50 5 KKBARN C[C@H]1N(C)c2cc(NC(=O)c3ccc(F)cc3)c([P@](=O)(Nc3ccccc3[N+](=O)[O-])N3CCOCC3)cc2C1(C)C ZINC000110551578 571431556 /nfs/dbraw/zinc/43/15/56/571431556.db2.gz QTENFBVHLJQTCL-QNJPAKPISA-N 0 0 581.585 5.365 50 5 KKBARN Cc1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)C(=Cc4ccc([N+](=O)[O-])cc4)NC(=O)c4ccccc4)c3)C2=O)cc1C ZINC000113562144 571440363 /nfs/dbraw/zinc/44/03/63/571440363.db2.gz NVGLJBGNXLJKSQ-IUBRTPTASA-N 0 0 620.687 6.045 50 5 KKBARN COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)cc1 ZINC000113563949 571440691 /nfs/dbraw/zinc/44/06/91/571440691.db2.gz RQJOMYREQLAQJK-NUYBPMMJSA-N 0 0 622.659 5.437 50 5 KKBARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 ZINC000136662188 571449568 /nfs/dbraw/zinc/44/95/68/571449568.db2.gz LQGYUVVKGQIXFT-UHFFFAOYSA-N 0 0 553.185 8.216 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4ccc(OC)c(OC)c4)CCC[C@@H]3[C@@H]2c2ccc(OC)c(OC)c2)n1 ZINC000138355738 571451177 /nfs/dbraw/zinc/45/11/77/571451177.db2.gz PCAMQWSSCWUNDY-RVWQCMHZSA-N 0 0 575.622 5.282 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000150345852 571460188 /nfs/dbraw/zinc/46/01/88/571460188.db2.gz BWPWBBNYOPCGKN-UHFFFAOYSA-N 0 0 655.055 5.013 50 5 KKBARN Cc1c(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccccc1 ZINC000150347204 571460755 /nfs/dbraw/zinc/46/07/55/571460755.db2.gz MYPVKOUJFKCSKD-FBMGVBCBSA-N 0 0 638.465 7.380 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc(-c3ccc(Oc4ccc(-c5nc(-c6ccc([N+](=O)[O-])cc6)[nH]c5-c5ccc([N+](=O)[O-])cc5)cc4)cc3)c(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1 ZINC000150351396 571462220 /nfs/dbraw/zinc/46/22/20/571462220.db2.gz BWDHDJSMTFGKGN-UHFFFAOYSA-N 0 0 786.717 10.560 50 5 KKBARN COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cccc(OC)c2N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1(C)C ZINC000150357151 571463272 /nfs/dbraw/zinc/46/32/72/571463272.db2.gz YAKDUDJMHGPPHB-DTQAZKPQSA-N 0 0 754.817 5.234 50 5 KKBARN O=c1/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000150365868 571464667 /nfs/dbraw/zinc/46/46/67/571464667.db2.gz MSBINTTVNWPQSB-MIUGUJGPSA-N 0 0 628.479 6.389 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3ccc(Cl)cc3)cc2C(F)(F)F)c1Cl ZINC000150368441 571465444 /nfs/dbraw/zinc/46/54/44/571465444.db2.gz FLFUAQGMDJQQNB-UHFFFAOYSA-N 0 0 667.225 8.437 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(C)c1C ZINC000150385342 571468777 /nfs/dbraw/zinc/46/87/77/571468777.db2.gz PYIUBYQOPGNAFO-MXAYSNPKSA-N 0 0 626.485 6.237 50 5 KKBARN O=C1S/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)C(=O)N1Cc1c(Cl)cccc1Cl ZINC000150385462 571468892 /nfs/dbraw/zinc/46/88/92/571468892.db2.gz KWRVLGPFAVDWMG-ZVBGSRNCSA-N 0 0 648.240 8.712 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccc(F)c4)n3-c3ccc([N+](=O)[O-])cc3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000150387776 571470403 /nfs/dbraw/zinc/47/04/03/571470403.db2.gz YHKURWCHCTTZLY-HKBQPEDESA-N 0 0 695.733 5.732 50 5 KKBARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 ZINC000150387827 571470410 /nfs/dbraw/zinc/47/04/10/571470410.db2.gz LZJHFZMOTIENJL-HHHXNRCGSA-N 0 0 653.746 5.646 50 5 KKBARN Cc1c(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2-c2ccc(F)cc2)cccc1[N+](=O)[O-] ZINC000150387933 571470513 /nfs/dbraw/zinc/47/05/13/571470513.db2.gz QSFOIHGNNKKZLX-HHHXNRCGSA-N 0 0 673.727 6.224 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1-c1cccc(C)c1C)CCC2 ZINC000150389898 571472229 /nfs/dbraw/zinc/47/22/29/571472229.db2.gz TYZNUZZXUPJUNL-UHFFFAOYSA-N 0 0 634.740 5.180 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(OC)cc3)n1-c1ccc([N+](=O)[O-])cc1)CCCCC2 ZINC000150390029 571472310 /nfs/dbraw/zinc/47/23/10/571472310.db2.gz SEXPZBSXZSAOCZ-UHFFFAOYSA-N 0 0 664.766 5.352 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1-c1cc(C)ccc1C)CCC2 ZINC000150390239 571472505 /nfs/dbraw/zinc/47/25/05/571472505.db2.gz OJCKOEAODDMVHE-UHFFFAOYSA-N 0 0 648.767 5.488 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1-c1ccccc1OC)CCCC2 ZINC000150390201 571472562 /nfs/dbraw/zinc/47/25/62/571472562.db2.gz YVSIJYLMYQBGGA-UHFFFAOYSA-N 0 0 664.766 5.270 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1-c1ccc(OCC)cc1)CCC2 ZINC000150391442 571473679 /nfs/dbraw/zinc/47/36/79/571473679.db2.gz OMXHIAMAXKHPDH-SFHVURJKSA-N 0 0 664.766 5.350 50 5 KKBARN COc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3c(c(Br)c(Br)c(Br)c3Br)C2=O)c([N+](=O)[O-])c1 ZINC000150392557 571474487 /nfs/dbraw/zinc/47/44/87/571474487.db2.gz AMCIJNJSUAASON-IBGZPJMESA-N 0 0 771.007 5.456 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1CCc1ccccc1)CCC2 ZINC000150392642 571474578 /nfs/dbraw/zinc/47/45/78/571474578.db2.gz XBBAUGZVYUTNPW-FQEVSTJZSA-N 0 0 662.794 5.514 50 5 KKBARN O=C(Nc1ccc(S[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1 ZINC000150399481 571477674 /nfs/dbraw/zinc/47/76/74/571477674.db2.gz ROCOCVDUKNEPLD-DHGQXYFSSA-N 0 0 667.747 7.958 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000150401099 571478110 /nfs/dbraw/zinc/47/81/10/571478110.db2.gz YAEWZOOLDDPZAT-PKYOQBLNSA-N 0 0 634.110 5.338 50 5 KKBARN Cc1cccc(C(=O)N2c3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3[C@](C)(c3ccc([N+](=O)[O-])cc3)CC2(C)C)c1 ZINC000150402342 571478550 /nfs/dbraw/zinc/47/85/50/571478550.db2.gz OICYIZIXGIHUER-SJARJILFSA-N 0 0 656.826 10.421 50 5 KKBARN O=c1c2ccc3c(=O)n(-c4ccc(Sc5ccc([N+](=O)[O-])cc5)cc4)c(=O)c4ccc(c(=O)n1-c1ccc(Sc5ccc([N+](=O)[O-])cc5)cc1)c2c34 ZINC000150403803 571478859 /nfs/dbraw/zinc/47/88/59/571478859.db2.gz PNKQJTMPQUGCJA-UHFFFAOYSA-N 0 0 724.732 7.163 50 5 KKBARN O=C(CSc1nnc2c3c4c(sc3n3c(SCC(=O)Cc5ccc(Cl)cc5)nnc3n12)CCC4)Cc1ccc(Cl)cc1 ZINC000150404499 571479041 /nfs/dbraw/zinc/47/90/41/571479041.db2.gz PMFRXYIHFYUSLJ-UHFFFAOYSA-N 0 0 653.642 6.590 50 5 KKBARN Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150407829 571480324 /nfs/dbraw/zinc/48/03/24/571480324.db2.gz FQDNWHLKGQWTOM-MHZLTWQESA-N 0 0 637.747 5.945 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccc([N+](=O)[O-])cc1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 ZINC000150408629 571481080 /nfs/dbraw/zinc/48/10/80/571481080.db2.gz AAXJNDCAFVFJHR-AREMUKBSSA-N 0 0 659.700 5.915 50 5 KKBARN COc1ccccc1-n1c(CNC(=O)c2cccc([N+](=O)[O-])c2C)nnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(C)cc1 ZINC000150408884 571481222 /nfs/dbraw/zinc/48/12/22/571481222.db2.gz WYRODPJAZIXVGM-NDEPHWFRSA-N 0 0 681.800 6.262 50 5 KKBARN CC(C)(C)[C@H]1CCc2c(sc3c2c2nnc(SCC(=O)Nc4ccccn4)n2c2nnc(SCC(=O)Nc4ccccn4)n23)C1 ZINC000150409337 571481484 /nfs/dbraw/zinc/48/14/84/571481484.db2.gz ZULBXJAQDTYBJC-KRWDZBQOSA-N 0 0 658.839 5.389 50 5 KKBARN COc1cccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000150409648 571481942 /nfs/dbraw/zinc/48/19/42/571481942.db2.gz LWKHUMSFTITGIT-HHHXNRCGSA-N 0 0 671.736 5.785 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 ZINC000150410187 571482597 /nfs/dbraw/zinc/48/25/97/571482597.db2.gz IVCUYCYDJSOHQP-MHZLTWQESA-N 0 0 655.737 5.835 50 5 KKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2Cc2ccccc2)cc1 ZINC000150410483 571482772 /nfs/dbraw/zinc/48/27/72/571482772.db2.gz OGAZNZFNZIVABP-LJAQVGFWSA-N 0 0 681.800 6.013 50 5 KKBARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2ccc(F)cc2)cc1 ZINC000150410732 571483219 /nfs/dbraw/zinc/48/32/19/571483219.db2.gz ANTXDWDHBCIQPW-HHHXNRCGSA-N 0 0 671.736 5.785 50 5 KKBARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2CCc2ccccc2)cc1 ZINC000150411237 571483634 /nfs/dbraw/zinc/48/36/34/571483634.db2.gz WPXHPBOCVVGTDS-GDLZYMKVSA-N 0 0 681.800 5.899 50 5 KKBARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2cccc(C)c2)cc1 ZINC000150411548 571483875 /nfs/dbraw/zinc/48/38/75/571483875.db2.gz FDBABCKTZDYVME-GDLZYMKVSA-N 0 0 681.800 6.262 50 5 KKBARN COc1ccc(CCN2C(=O)c3ccc(Oc4ccc(NC(=O)CCCn5c6ccccc6c(=O)c6cc(C)ccc65)cc4)cc3C2=O)cc1OC ZINC000150412366 571484416 /nfs/dbraw/zinc/48/44/16/571484416.db2.gz YPATUUOMCJUJIM-UHFFFAOYSA-N 0 0 695.772 7.530 50 5 KKBARN Cc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OCC(=O)c3ccc(Oc4c(Cl)cccc4[N+](=O)[O-])cc3)cc1)C2=O ZINC000150415486 571485490 /nfs/dbraw/zinc/48/54/90/571485490.db2.gz RAJBYLSSIZJBAS-UHFFFAOYSA-N 0 0 621.989 6.737 50 5 KKBARN O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1cccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)n1 ZINC000150415766 571485616 /nfs/dbraw/zinc/48/56/16/571485616.db2.gz YYVROGHOPZKNTA-UHFFFAOYSA-N 0 0 643.524 6.084 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc(Br)c1)N1c3ccccc3N=C(Nc3ccc(Cl)c([N+](=O)[O-])c3)C1=N2 ZINC000150422077 571488012 /nfs/dbraw/zinc/48/80/12/571488012.db2.gz AKOASNINSMGBEZ-NDEPHWFRSA-N 0 0 638.913 8.300 50 5 KKBARN O=c1/c(=C\c2ccc(-c3cc(Cl)c([N+](=O)[O-])cc3Cl)o2)sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000150430125 571493121 /nfs/dbraw/zinc/49/31/21/571493121.db2.gz YKJFXEYIATXWRX-DYCDSJFESA-N 0 0 634.928 7.447 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N(C1CC1)C(c1ccccc1F)=N2 ZINC000150430371 571493165 /nfs/dbraw/zinc/49/31/65/571493165.db2.gz FRDNQWCQWZZAKY-VZUYHUTRSA-N 0 0 664.476 6.867 50 5 KKBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1cccc(F)c1 ZINC000150431716 571493626 /nfs/dbraw/zinc/49/36/26/571493626.db2.gz XLTJWOGMCDRBGV-KRWDZBQOSA-N 0 0 649.623 6.046 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000150431880 571493901 /nfs/dbraw/zinc/49/39/01/571493901.db2.gz IETYEOPLJFSHLM-UHFFFAOYSA-N 0 0 633.580 5.410 50 5 KKBARN O=c1/c(=C/c2cc(I)cc(I)c2O)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000150445272 571500512 /nfs/dbraw/zinc/50/05/12/571500512.db2.gz BTTUDEKMLJVGSQ-DKOMQPSQSA-N 0 0 733.325 5.142 50 5 KKBARN O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000150448881 571501685 /nfs/dbraw/zinc/50/16/85/571501685.db2.gz ZYWWWHFAYPPQST-KKPJUDNDSA-N 0 0 672.119 7.394 50 5 KKBARN O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000150448889 571501806 /nfs/dbraw/zinc/50/18/06/571501806.db2.gz ZYWWWHFAYPPQST-JYKWINSZSA-N 0 0 672.119 7.394 50 5 KKBARN O=C1[C@H](N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000150453488 571503647 /nfs/dbraw/zinc/50/36/47/571503647.db2.gz DUTOCUBHOHBWPB-LEWJYISDSA-N 0 0 629.623 6.343 50 5 KKBARN Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150455307 571504369 /nfs/dbraw/zinc/50/43/69/571504369.db2.gz GTRQBQOABOYGEK-XMMPIXPASA-N 0 0 643.776 6.007 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc3ccc(-c4cccc(Cl)c4)cn3c2CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000150476785 571511076 /nfs/dbraw/zinc/51/10/76/571511076.db2.gz HVXCDSDRGNBVOX-UHFFFAOYSA-N 0 0 633.086 5.645 50 5 KKBARN COc1cc([C@H]2c3c(C)nn(-c4ccc(S(=O)(=O)c5ccc(C(C)C)cc5)cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000150482778 571513417 /nfs/dbraw/zinc/51/34/17/571513417.db2.gz XTPGAWNMURVFAB-KDXMTYKHSA-N 0 0 832.917 8.371 50 5 KKBARN O=C(Nc1cccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(c3ccc(F)cc3)C2=O)c1)c1ccc([N+](=O)[O-])cc1 ZINC000150482818 571513432 /nfs/dbraw/zinc/51/34/32/571513432.db2.gz HCVDHEJBXOZKIJ-UHFFFAOYSA-N 0 0 633.455 6.738 50 5 KKBARN CC(=O)c1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)C(=Cc4ccc([N+](=O)[O-])cc4)NC(=O)c4ccccc4)c3)C2=O)cc1 ZINC000150483075 571513872 /nfs/dbraw/zinc/51/38/72/571513872.db2.gz IBQBGBYNSSARRW-IUBRTPTASA-N 0 0 634.670 5.631 50 5 KKBARN O=C(Nc1ccc(S[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 ZINC000150483299 571513999 /nfs/dbraw/zinc/51/39/99/571513999.db2.gz BBPINRNLQDDVJQ-DCGAYJQZSA-N 0 0 773.665 9.499 50 5 KKBARN O=C(Nc1cccc(S[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1 ZINC000150484993 571515597 /nfs/dbraw/zinc/51/55/97/571515597.db2.gz GLAWVWPCQHSZIA-ZKEKZPBLSA-N 0 0 636.642 5.157 50 5 KKBARN CCOC(=O)c1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)C(=Cc4ccc([N+](=O)[O-])cc4)NC(=O)c4ccccc4)c3)C2=O)cc1 ZINC000150484965 571515626 /nfs/dbraw/zinc/51/56/26/571515626.db2.gz POEHSGDNAQLDHB-AMQAWDDFSA-N 0 0 664.696 5.605 50 5 KKBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1ccc([N+](=O)[O-])cc1 ZINC000150490805 571517241 /nfs/dbraw/zinc/51/72/41/571517241.db2.gz TWLXATQGOYEXDY-LKUDQCMESA-N 0 0 666.731 6.449 50 5 KKBARN O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)Nc1ccc2nc(SCC(=O)n3c4ccccc4c4c3CCCC4)sc2c1 ZINC000150496432 571518074 /nfs/dbraw/zinc/51/80/74/571518074.db2.gz GRLQPORMRINSBO-UHFFFAOYSA-N 0 0 645.813 7.811 50 5 KKBARN O=C(OCc1ccc(COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000150506463 571519226 /nfs/dbraw/zinc/51/92/26/571519226.db2.gz JIUMPKCCGQRTMU-UHFFFAOYSA-N 0 0 713.482 7.986 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(CN4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)n3c2)c1 ZINC000150515846 571520004 /nfs/dbraw/zinc/52/00/04/571520004.db2.gz ZCWOKVPSVCANPY-UHFFFAOYSA-N 0 0 632.142 6.135 50 5 KKBARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1[N+](=O)[O-] ZINC000150546876 571520828 /nfs/dbraw/zinc/52/08/28/571520828.db2.gz SOJBZAMFAGOKRP-SLZKQOKCSA-N 0 0 679.755 5.355 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000150566230 571521136 /nfs/dbraw/zinc/52/11/36/571521136.db2.gz MRRFUPGJFYRRNF-MFISQUFLSA-N 0 0 626.094 5.213 50 5 KKBARN Clc1c(Cl)c(Cl)c2c(c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1c1c(Cl)c(Cl)c(Cl)c(Cl)c21 ZINC000150610589 571522995 /nfs/dbraw/zinc/52/29/95/571522995.db2.gz FKENMBQCLFMKES-UHFFFAOYSA-N 0 0 641.634 12.987 50 5 KKBARN O=[N+]([O-])c1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc2c1-c1c(cc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc1[N+](=O)[O-])C2 ZINC000150613842 571523242 /nfs/dbraw/zinc/52/32/42/571523242.db2.gz ZQYOLIUZTMCYRR-UHFFFAOYSA-N 0 0 774.877 7.856 50 5 KKBARN CCOC(=O)c1sc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@H]3C2=O)c(C(=O)OC)c1C ZINC000150657831 571527218 /nfs/dbraw/zinc/52/72/18/571527218.db2.gz FXZOKGRNFKHJRE-OZNIXHKMSA-N 0 0 715.693 5.207 50 5 KKBARN C[C@H]1N(C)c2cc(NC(=O)c3ccc(F)cc3)c([P@](=O)(Nc3ccc([N+](=O)[O-])cc3Br)N3CCOCC3)cc2C1(C)C ZINC000150682191 571529043 /nfs/dbraw/zinc/52/90/43/571529043.db2.gz BMTFUVKAGQZJFL-SLDFVORKSA-N 0 0 660.481 6.127 50 5 KKBARN O=C(c1ccccc1)N1c2ccccc2N2C(=O)C(c3ccccc3)=C(c3ccccc3)O[C@@]2(c2cccc([N+](=O)[O-])c2)C[C@@H]1c1ccccc1 ZINC000158884732 571529873 /nfs/dbraw/zinc/52/98/73/571529873.db2.gz LOWPSQPTPHBSTO-BVXKYASOSA-N 0 0 669.737 9.171 50 5 KKBARN Cc1ccc(N(CC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000195530761 571563636 /nfs/dbraw/zinc/56/36/36/571563636.db2.gz INBSKBUAAJTFLE-PLMTUMEDSA-N 0 0 508.040 5.001 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc2nc3ccccc3nc2cc1NC(=O)c1cc([N+](=O)[O-])ccc1C ZINC000196425558 571564091 /nfs/dbraw/zinc/56/40/91/571564091.db2.gz RAELOUIWFFXFSY-UHFFFAOYSA-N 0 0 536.504 5.721 50 5 KKBARN COc1ccc(Cl)cc1C(=O)Nc1cc2nc3ccccc3nc2cc1NC(=O)c1cc(Cl)ccc1OC ZINC000196425517 571564118 /nfs/dbraw/zinc/56/41/18/571564118.db2.gz MQDOMYXUJCPRIY-UHFFFAOYSA-N 0 0 547.398 6.612 50 5 KKBARN O=C(CSc1ccccc1C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(OC(F)(F)F)cc1 ZINC000215716561 571585188 /nfs/dbraw/zinc/58/51/88/571585188.db2.gz IFQUQKSJJXKROA-UHFFFAOYSA-N 0 0 534.468 5.264 50 5 KKBARN COc1ccc(C2=NN(c3nc4ccc(Br)cc4c(-c4ccccc4)n3)[C@H](c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000225781598 572066891 /nfs/dbraw/zinc/06/68/91/572066891.db2.gz YWFCCSCVLYRPNY-NDEPHWFRSA-N 0 0 580.442 7.332 50 5 KKBARN COc1ccc(/C=C/C(=O)N(C)CCc2cc(OC)c(OC)c3c2ccc2cc(OC)c(OC)cc23)c(OC)c1 ZINC000263585009 572116424 /nfs/dbraw/zinc/11/64/24/572116424.db2.gz DCKVVNDWSWTWQA-JLHYYAGUSA-N 0 0 545.632 5.759 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccc2ccccc2c1 ZINC000227066140 572149057 /nfs/dbraw/zinc/14/90/57/572149057.db2.gz WEYAEDVRPLAJQN-CCDWMCETSA-N 0 0 534.355 6.106 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000227234316 572151759 /nfs/dbraw/zinc/15/17/59/572151759.db2.gz XPVKFGFAWTVPEG-CCDWMCETSA-N 0 0 534.355 6.106 50 5 KKBARN COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229787124 572160297 /nfs/dbraw/zinc/16/02/97/572160297.db2.gz ZMIHIEGLVVBBGF-WFPUBZAHSA-N 0 0 571.589 5.460 50 5 KKBARN O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229864619 572162468 /nfs/dbraw/zinc/16/24/68/572162468.db2.gz CWSVCPDOJGYHEP-CILKRHGOSA-N 0 0 620.459 6.213 50 5 KKBARN Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)c2ccccc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000229888207 572164976 /nfs/dbraw/zinc/16/49/76/572164976.db2.gz WKTLZZXWTWDBJT-YUAOJYLXSA-N 0 0 555.590 5.759 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc(Cl)cc1)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@@]21C(=O)Nc2ccccc21 ZINC000229906487 572168363 /nfs/dbraw/zinc/16/83/63/572168363.db2.gz UTSKPBSVUGXZSY-DCMQHHMNSA-N 0 0 590.035 6.494 50 5 KKBARN Cc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229918504 572169509 /nfs/dbraw/zinc/16/95/09/572169509.db2.gz ZJYJLYAGGWEYIV-XYIJYTLJSA-N 0 0 569.617 6.149 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1cccnc1)[C@@]21C(=O)Nc2ccccc21 ZINC000229944361 572172489 /nfs/dbraw/zinc/17/24/89/572172489.db2.gz BGAHJQLDWMQREK-UODPJZIASA-N 0 0 556.578 5.236 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccc3c(c1)OCO3)[C@@]21C(=O)Nc2ccccc21 ZINC000229942553 572172590 /nfs/dbraw/zinc/17/25/90/572172590.db2.gz XHWJKRPGZBPKRW-DDWAFBAVSA-N 0 0 599.599 5.570 50 5 KKBARN O=C(c1ccc(Cl)cc1Cl)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000230005347 572177642 /nfs/dbraw/zinc/17/76/42/572177642.db2.gz QOTPHVVLIPXXEX-CKPORNQBSA-N 0 0 610.453 6.883 50 5 KKBARN CCCCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000230004804 572177868 /nfs/dbraw/zinc/17/78/68/572177868.db2.gz WNUSWKUQRMNRRP-OYUWMTPXSA-N 0 0 515.566 5.605 50 5 KKBARN O=C(C1=C2C(O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]2[C@@H]2C=Cc3c4ccccc4ccc3N12)c1ccccc1 ZINC000230057845 572181587 /nfs/dbraw/zinc/18/15/87/572181587.db2.gz QHFYVXFTSTVDLU-VWEWBFCZSA-N 0 0 549.970 5.674 50 5 KKBARN Cc1ccc(C(=O)OC[C@@H]2O[C@H](n3ccc4cc([N+](=O)[O-])ccc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000230225322 572185902 /nfs/dbraw/zinc/18/59/02/572185902.db2.gz KABXSTONSVBGHP-QKDODKLFSA-N 0 0 514.534 5.536 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccccc1)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@@]21C(=O)Nc2ccccc21 ZINC000230272370 572185938 /nfs/dbraw/zinc/18/59/38/572185938.db2.gz XDOZNDVVDYOVBN-DCMQHHMNSA-N 0 0 555.590 5.841 50 5 KKBARN COC(=O)c1c2c(sc1N1C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@H]3C1=O)C[C@H](C(C)(C)C)CC2 ZINC000245246400 572219272 /nfs/dbraw/zinc/21/92/72/572219272.db2.gz KNSZFXQHZICIMJ-ZXHXWWIOSA-N 0 0 589.670 5.645 50 5 KKBARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000245246864 572220335 /nfs/dbraw/zinc/22/03/35/572220335.db2.gz PXYSLKZLVKDHQE-SSBOKUKZSA-N 0 0 579.565 5.264 50 5 KKBARN CCOc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 ZINC000245247828 572221105 /nfs/dbraw/zinc/22/11/05/572221105.db2.gz YAXQSZGROMJYRA-DNVJHFABSA-N 0 0 528.348 5.351 50 5 KKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000245285571 572226136 /nfs/dbraw/zinc/22/61/36/572226136.db2.gz XRNAPTJIDRDNAA-FMOQVDIMSA-N 0 0 727.073 11.014 50 5 KKBARN CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000245311332 572229384 /nfs/dbraw/zinc/22/93/84/572229384.db2.gz NOYOEFCLXORAPK-DQGIEBHESA-N 0 0 597.671 6.649 50 5 KKBARN CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4cc(Br)c(O)c(OC)c4)[C@H]3C2=O)cc1 ZINC000245325277 572231232 /nfs/dbraw/zinc/23/12/32/572231232.db2.gz DUUSPZHFETZJQF-DGWZTRNLSA-N 0 0 612.433 5.302 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247302661 572240832 /nfs/dbraw/zinc/24/08/32/572240832.db2.gz FKWLUXZNSYSCKD-LUIYPFIDSA-N 0 0 576.008 6.230 50 5 KKBARN O=C(C1=C2C(O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N12)c1cccc([N+](=O)[O-])c1 ZINC000247315973 572241304 /nfs/dbraw/zinc/24/13/04/572241304.db2.gz KAMVSGGANDFDTA-QPXUXIHVSA-N 0 0 567.907 5.540 50 5 KKBARN O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247337013 572241543 /nfs/dbraw/zinc/24/15/43/572241543.db2.gz QZCMMIUCUBLAPD-UPOHCCNUSA-N 0 0 576.008 6.230 50 5 KKBARN O=C(c1ccccc1F)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247333556 572241651 /nfs/dbraw/zinc/24/16/51/572241651.db2.gz PQIBSHXKQSCGPU-YGGCMVMVSA-N 0 0 559.553 5.590 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000247351555 572241805 /nfs/dbraw/zinc/24/18/05/572241805.db2.gz WBXVQSYZJIZOMV-TVNXZVQQSA-N 0 0 620.459 6.213 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247347192 572241815 /nfs/dbraw/zinc/24/18/15/572241815.db2.gz UYWKKVIQGBEANC-LUIYPFIDSA-N 0 0 559.553 5.716 50 5 KKBARN O=C(C1=C2C(O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12)c1ccc([N+](=O)[O-])cc1 ZINC000247360863 572242180 /nfs/dbraw/zinc/24/21/80/572242180.db2.gz ZKUCCZHPJRVQSP-LWSSLDFYSA-N 0 0 533.462 5.012 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Br)cc3)N3c4ccc(Cl)cc4C=C[C@H]23)C1O ZINC000248078254 572253224 /nfs/dbraw/zinc/25/32/24/572253224.db2.gz CASFWPMBCHBMJZ-VZVHPENPSA-N 0 0 592.833 5.592 50 5 KKBARN Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN32)cc1 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COc1ccc(CNC(=O)CCCCCn2c(=O)c3cc4c(cc3nc2SCc2cccc([N+](=O)[O-])c2)OCO4)cc1 ZINC000102755722 193915306 /nfs/dbraw/zinc/91/53/06/193915306.db2.gz FSIHUHBAPWWRAC-UHFFFAOYSA-N 0 0 590.658 5.211 50 5 KKBARN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118913936 291912177 /nfs/dbraw/zinc/91/21/77/291912177.db2.gz HWWNKOPGLSAYEI-VTVUIIHSSA-N 0 0 535.769 9.162 50 5 biogenic,in-vitro KKBARN CC(=O)Nc1ccc(Oc2cc(NC(=O)c3cnn4c3nc(-c3ccccc3)cc4C(F)F)cc([N+](=O)[O-])c2)cc1 ZINC000001005636 551596029 /nfs/dbraw/zinc/59/60/29/551596029.db2.gz OCMHRQPYKKTDAG-UHFFFAOYSA-N 0 0 558.501 6.245 50 5 KKBARN COc1cc(NC(=O)c2ccc(OC(=O)c3cc4nc(-c5ccccc5)cc(C(F)(F)F)n4n3)cc2)cc([N+](=O)[O-])c1 ZINC000001017775 551597256 /nfs/dbraw/zinc/59/72/56/551597256.db2.gz KBSQWYSPYLMMTQ-UHFFFAOYSA-N 0 0 577.475 5.803 50 5 KKBARN COc1cc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2cccc([N+](=O)[O-])c2)c(OC)cc1Cl ZINC000001069378 551602540 /nfs/dbraw/zinc/60/25/40/551602540.db2.gz XORNXCZFKTUTLB-XMMPIXPASA-N 0 0 519.945 5.543 50 5 KKBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1cc(C(F)(F)F)ccc1Cl ZINC000001139443 551616535 /nfs/dbraw/zinc/61/65/35/551616535.db2.gz KZEARVAJDOGXCX-UHFFFAOYSA-N 0 0 513.881 5.101 50 5 KKBARN O=C(N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000001218799 551627000 /nfs/dbraw/zinc/62/70/00/551627000.db2.gz CWIMPPNNPWVYRJ-AWEZNQCLSA-N 0 0 516.621 5.314 50 5 KKBARN Cc1cccc(Oc2cc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](c3cccs3)N4)cc([N+](=O)[O-])c2)c1 ZINC000001299895 551637896 /nfs/dbraw/zinc/63/78/96/551637896.db2.gz RWGFMHOLNXVREQ-DENIHFKCSA-N 0 0 543.527 6.866 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](c3cccs3)N4)cc([N+](=O)[O-])c2)c1 ZINC000001309759 551639544 /nfs/dbraw/zinc/63/95/44/551639544.db2.gz IUUDJLOPKKTQAY-OFVILXPXSA-N 0 0 585.608 7.990 50 5 KKBARN O=C(c1ccccc1F)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000001316318 551640792 /nfs/dbraw/zinc/64/07/92/551640792.db2.gz PQIBSHXKQSCGPU-NBJHOTSESA-N 0 0 559.553 5.590 50 5 KKBARN CCOc1ccc(-c2[nH]nc3c2[C@@H](c2ccccc2[N+](=O)[O-])N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404725 551661634 /nfs/dbraw/zinc/66/16/34/551661634.db2.gz VUKVZMMRVWQOFU-XMMPIXPASA-N 0 0 519.355 5.896 50 5 KKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)c3ccccc3n2)cc1 ZINC000001784287 551698952 /nfs/dbraw/zinc/69/89/52/551698952.db2.gz SNZNLVATRSRBBO-UHFFFAOYSA-N 0 0 534.524 6.651 50 5 KKBARN Cc1oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 ZINC000001803545 551704072 /nfs/dbraw/zinc/70/40/72/551704072.db2.gz CWHOVOITNHANEZ-UHFFFAOYSA-N 0 0 558.421 6.557 50 5 KKBARN COc1ccc(Oc2c(=O)c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3oc2C(F)(F)F)cc1 ZINC000001807440 551704799 /nfs/dbraw/zinc/70/47/99/551704799.db2.gz GLTSUVZRLXUVJE-UHFFFAOYSA-N 0 0 535.814 6.394 50 5 KKBARN CCOc1ccc2nc(Sc3nc(Nc4cccc([N+](=O)[O-])c4)nc(Nc4cc(OC)ccc4OC)n3)sc2c1 ZINC000001821030 551708804 /nfs/dbraw/zinc/70/88/04/551708804.db2.gz LKJUKEFQTWPIKJ-UHFFFAOYSA-N 0 0 577.648 6.444 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)[C@H]2C1=O ZINC000001829599 551710998 /nfs/dbraw/zinc/71/09/98/551710998.db2.gz YZABQCDDSCIHOQ-MUFAAYGBSA-N 0 0 585.616 5.626 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](c3cccs3)N4)cc([N+](=O)[O-])c2)cc1 ZINC000001838692 551713047 /nfs/dbraw/zinc/71/30/47/551713047.db2.gz NMLODEOFSUUBKS-REWPJTCUSA-N 0 0 573.553 6.956 50 5 KKBARN CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1[N+](=O)[O-] ZINC000001846845 551714865 /nfs/dbraw/zinc/71/48/65/551714865.db2.gz YZLXBDGKNHJFPE-UHFFFAOYSA-N 0 0 513.000 6.050 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1nn2c(nc3c(c2C(F)(F)F)CCc2ccccc2-3)c1Cl ZINC000001846510 551714902 /nfs/dbraw/zinc/71/49/02/551714902.db2.gz OFIVVEHHCFCJNQ-UHFFFAOYSA-N 0 0 597.912 7.259 50 5 KKBARN CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000001850696 551715340 /nfs/dbraw/zinc/71/53/40/551715340.db2.gz AMOKDHJAHKRPCP-UHFFFAOYSA-N 0 0 502.600 5.415 50 5 KKBARN CC(C)(c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000001858035 551716458 /nfs/dbraw/zinc/71/64/58/551716458.db2.gz RCMIXEARTXBUHV-UHFFFAOYSA-N 0 0 526.501 6.267 50 5 KKBARN Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Oc2ccc3c(c2)occ(-c2ccc([N+](=O)[O-])cc2)c3=O)cc1 ZINC000001859084 551716605 /nfs/dbraw/zinc/71/66/05/551716605.db2.gz DUNBENAMVLCURP-MUUNZHRXSA-N 0 0 584.606 5.172 50 5 KKBARN COc1ccccc1N=C1Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000001861809 551717106 /nfs/dbraw/zinc/71/71/06/551717106.db2.gz XXZMTSYDHDBEHT-GDLZYMKVSA-N 0 0 555.598 6.893 50 5 KKBARN O=[N+]([O-])c1ccc(CSc2nnc3c4c5c(sc4nc(SCc4ccccc4)n23)CCC5)cc1 ZINC000001864120 551717504 /nfs/dbraw/zinc/71/75/04/551717504.db2.gz MJNFDQCGENMAHI-UHFFFAOYSA-N 0 0 505.650 6.321 50 5 KKBARN Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2sc3c(c21)C[C@@H](c1ccccc1)S[C@H]3c1ccccc1 ZINC000001865637 551718062 /nfs/dbraw/zinc/71/80/62/551718062.db2.gz JUNFLXCNDTUBEI-UPVQGACJSA-N 0 0 542.711 7.594 50 5 KKBARN CCCCOc1ccc(-c2nc3sc4c(c3c(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2)CC(C)(C)OC4)cc1 ZINC000001869229 551719069 /nfs/dbraw/zinc/71/90/69/551719069.db2.gz HMHZKTWXTXZFTE-UHFFFAOYSA-N 0 0 563.701 7.272 50 5 KKBARN O=c1/c(=C\c2ccccc2OCc2ccccc2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000001884136 551725013 /nfs/dbraw/zinc/72/50/13/551725013.db2.gz XSSWDKWAFVENEA-AOFXREQWSA-N 0 0 571.658 5.806 50 5 KKBARN COc1cc(OC)c(-n2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1Cl ZINC000001898259 551729364 /nfs/dbraw/zinc/72/93/64/551729364.db2.gz OYADTODIWNXBRQ-UHFFFAOYSA-N 0 0 506.862 5.123 50 5 KKBARN COc1ccc(N=C2Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000001899141 551729842 /nfs/dbraw/zinc/72/98/42/551729842.db2.gz OZVUGHFTDCZEOD-LJAQVGFWSA-N 0 0 555.598 6.893 50 5 KKBARN O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000002054735 551739463 /nfs/dbraw/zinc/73/94/63/551739463.db2.gz XXLFVQBKTVPFFX-WQRHYEAKSA-N 0 0 510.256 5.402 50 5 KKBARN Cc1cc(-c2ccccc2)nc2cc(C(=O)Nc3cc(Oc4cccc(C(F)(F)F)c4)cc([N+](=O)[O-])c3)nn21 ZINC000002056194 551739854 /nfs/dbraw/zinc/73/98/54/551739854.db2.gz SUENKQAPRFUFTP-UHFFFAOYSA-N 0 0 533.466 6.676 50 5 KKBARN CCN(CC)c1cccc(Oc2cc(NC(=O)c3cc4nc(-c5ccccc5)cc(C)n4n3)cc([N+](=O)[O-])c2)c1 ZINC000002056195 551739871 /nfs/dbraw/zinc/73/98/71/551739871.db2.gz CYAQTGPLMLZSKG-UHFFFAOYSA-N 0 0 536.592 6.504 50 5 KKBARN O=C(COC(=O)c1ccc(N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000002058781 551740881 /nfs/dbraw/zinc/74/08/81/551740881.db2.gz FZULTBZZRCZBMZ-UHFFFAOYSA-N 0 0 568.152 6.049 50 5 KKBARN O=C(Nc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(-c2nc3ccccc3s2)c1)c1cccc([N+](=O)[O-])c1 ZINC000002060692 551742153 /nfs/dbraw/zinc/74/21/53/551742153.db2.gz FGGAFSNWAKIJLI-UHFFFAOYSA-N 0 0 540.513 6.251 50 5 KKBARN O=[N+]([O-])c1cccc(-c2ccc([C@H]3Nc4ccccc4-c4nnc(SCc5ccccc5)nc4O3)o2)c1 ZINC000002073826 551748281 /nfs/dbraw/zinc/74/82/81/551748281.db2.gz YBXLWYIUEISVGQ-VWLOTQADSA-N 0 0 509.547 6.502 50 5 KKBARN COc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(Br)cc1OCc1ccccc1F ZINC000002080377 551751275 /nfs/dbraw/zinc/75/12/75/551751275.db2.gz SLNVEJUTKCLXDX-FOKLQQMPSA-N 0 0 573.396 6.321 50 5 KKBARN Cc1c(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000002080527 551751280 /nfs/dbraw/zinc/75/12/80/551751280.db2.gz BSKCSABASQVQSF-DHRITJCHSA-N 0 0 552.439 7.450 50 5 KKBARN COc1cc(/C=C2/N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(I)c1OCc1ccccc1 ZINC000002081795 551752013 /nfs/dbraw/zinc/75/20/13/551752013.db2.gz ULSAMKAWNWAAQW-RGVLZGJSSA-N 0 0 570.339 5.440 50 5 KKBARN COc1ccc2c3ccc(OC(=O)[C@@H](Cc4ccccc4)NS(=O)(=O)c4ccc(C)cc4)c(C)c3oc(=O)c2c1 ZINC000002092075 551759177 /nfs/dbraw/zinc/75/91/77/551759177.db2.gz LWUBMMKZXDMQSS-HHHXNRCGSA-N 0 0 557.624 5.067 50 5 KKBARN CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3C)o1)N(C(C)=O)c1ccccc1-2 ZINC000002104622 551762664 /nfs/dbraw/zinc/76/26/64/551762664.db2.gz PVDVUYNDEHPMGU-NDEPHWFRSA-N 0 0 559.648 7.132 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1cc(-c2cccc(OCC(C)C)c2)nc2ccccc21 ZINC000002109327 551766774 /nfs/dbraw/zinc/76/67/74/551766774.db2.gz YAXFEBYUNXWDON-UHFFFAOYSA-N 0 0 514.607 6.280 50 5 KKBARN CCc1ccc(OCc2cccc(C(=O)Nc3cc(Oc4ccc(Cl)c(C)c4)cc([N+](=O)[O-])c3)c2)cc1 ZINC000002114555 551769027 /nfs/dbraw/zinc/76/90/27/551769027.db2.gz BEVKDOJEOJSNMX-UHFFFAOYSA-N 0 0 516.981 7.743 50 5 KKBARN COc1ccc2c3ccc(OC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)c(C)c3oc(=O)c2c1 ZINC000002150348 551777990 /nfs/dbraw/zinc/77/79/90/551777990.db2.gz WONYHOZVPOTYFV-VWLOTQADSA-N 0 0 542.588 5.786 50 5 biogenic KKBARN O=c1c2ccccc2nc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1CCc1ccccc1 ZINC000002151801 551778767 /nfs/dbraw/zinc/77/87/67/551778767.db2.gz AUQDJBCFYAIRCZ-UHFFFAOYSA-N 0 0 516.457 5.626 50 5 KKBARN O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)c(Cl)c1 ZINC000002157867 551780109 /nfs/dbraw/zinc/78/01/09/551780109.db2.gz MNXQGBVBFMSHAL-UHFFFAOYSA-N 0 0 541.718 7.167 50 5 KKBARN Clc1c2ccccc2c(-c2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)[nH]2)c2ccccc12 ZINC000002185013 551786136 /nfs/dbraw/zinc/78/61/36/551786136.db2.gz LYVJYWPJEWKJPG-UHFFFAOYSA-N 0 0 588.730 9.896 50 5 KKBARN Fc1ccccc1COc1ccc(-c2cc(-c3ccc(Br)cc3)c3c(ccc4ccccc43)n2)cc1 ZINC000002191633 551790123 /nfs/dbraw/zinc/79/01/23/551790123.db2.gz HXKBHAVVTONWIH-UHFFFAOYSA-N 0 0 534.428 9.203 50 5 KKBARN O=c1c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc(C(F)(F)F)c1-c1ccc(Br)cc1 ZINC000002199669 551792459 /nfs/dbraw/zinc/79/24/59/551792459.db2.gz WZWOBQXADBVFHR-UHFFFAOYSA-N 0 0 520.257 6.729 50 5 KKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Br)cc3)c2ncn1Cc1ccc(Cl)cc1 ZINC000002253104 551801969 /nfs/dbraw/zinc/80/19/69/551801969.db2.gz SPHGVOBTGNVYRK-UHFFFAOYSA-N 0 0 516.786 5.748 50 5 KKBARN Nc1c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc2n1-c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002254003 551802365 /nfs/dbraw/zinc/80/23/65/551802365.db2.gz XVMLUIMWKZSLAF-UHFFFAOYSA-N 0 0 507.337 5.301 50 5 KKBARN CCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)c2ccccc2n3CC)c1=O ZINC000002263290 551804002 /nfs/dbraw/zinc/80/40/02/551804002.db2.gz HQEZWHFKTIHGJH-UHFFFAOYSA-N 0 0 500.606 6.602 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c(=O)n1Cc1ccccc1 ZINC000002284837 551806789 /nfs/dbraw/zinc/80/67/89/551806789.db2.gz UYNAXMPGMWQNKF-UHFFFAOYSA-N 0 0 510.395 5.657 50 5 KKBARN CCCCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002308270 552090661 /nfs/dbraw/zinc/09/06/61/552090661.db2.gz SBVUTCMVEYIILA-UHFFFAOYSA-N 0 0 504.432 6.189 50 5 KKBARN Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c3cc(Br)ccc3n2)cc1 ZINC000002308233 552090678 /nfs/dbraw/zinc/09/06/78/552090678.db2.gz FFZSUWLWMREBAP-UHFFFAOYSA-N 0 0 519.351 6.229 50 5 KKBARN CCOC(=O)C1=C(n2cnc3c(c4nc5ccccc5nc4n3Cc3ccccc3)c2=O)S[C@H]2CCCC[C@H]12 ZINC000002310750 552091002 /nfs/dbraw/zinc/09/10/02/552091002.db2.gz WAOKOPMMMKSWFQ-UGKGYDQZSA-N 0 0 537.645 5.380 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3cccc(C)c3)C1=N2 ZINC000002313197 552091515 /nfs/dbraw/zinc/09/15/15/552091515.db2.gz FVJSDGAESYHBOB-GDLZYMKVSA-N 0 0 539.599 7.193 50 5 KKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H](c1ccc(Cl)cc1Cl)N1c3ccccc3NC(=O)C1=N2 ZINC000002365443 552103634 /nfs/dbraw/zinc/10/36/34/552103634.db2.gz IEJOTKQXKICDEZ-JOCHJYFZSA-N 0 0 519.348 6.637 50 5 KKBARN Cc1cc(C)c(CSc2nc(-c3ccc([N+](=O)[O-])cc3)cn2C(=O)c2cccc3ccccc32)c(C)c1 ZINC000002370019 552105128 /nfs/dbraw/zinc/10/51/28/552105128.db2.gz DLZWDJGYBGTDMX-UHFFFAOYSA-N 0 0 507.615 7.518 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c(=O)n1CCc1ccccc1 ZINC000002424864 552116438 /nfs/dbraw/zinc/11/64/38/552116438.db2.gz SDIDCVQYPGZARZ-UHFFFAOYSA-N 0 0 537.623 6.881 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c(=O)n1Cc1ccc2c(c1)OCO2 ZINC000002435176 552118540 /nfs/dbraw/zinc/11/85/40/552118540.db2.gz VQUZVODFPIGLHD-UHFFFAOYSA-N 0 0 509.953 5.276 50 5 KKBARN CCOCCCn1cc(OC(=O)c2ccc(C)cc2)c2c3nc4ccccc4n3c(-c3ccc(C)cc3)nc21 ZINC000002453476 552124185 /nfs/dbraw/zinc/12/41/85/552124185.db2.gz SSISHMAEZOOOOC-UHFFFAOYSA-N 0 0 518.617 6.767 50 5 KKBARN O=C(CSc1nnc2c3sc4nc(-c5ccccc5)c5c(c4c3ncn12)CCC5)c1ccc(Br)cc1 ZINC000002593301 552133340 /nfs/dbraw/zinc/13/33/40/552133340.db2.gz QHQGXHZHOJYRGE-UHFFFAOYSA-N 0 0 572.513 6.780 50 5 KKBARN Cc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)s2)c(C)c1 ZINC000002617378 552137041 /nfs/dbraw/zinc/13/70/41/552137041.db2.gz ZOTRFQQQUZZVJV-AWEZNQCLSA-N 0 0 512.642 6.050 50 5 KKBARN O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000002622498 552138432 /nfs/dbraw/zinc/13/84/32/552138432.db2.gz CFQZRNNQLFNHAP-UHFFFAOYSA-N 0 0 504.553 5.290 50 5 KKBARN O=[N+]([O-])c1ccc(Sc2nnc([C@@H]3COc4ccccc4O3)n2-c2ccccc2)cc1C(F)(F)F ZINC000002644318 552144366 /nfs/dbraw/zinc/14/43/66/552144366.db2.gz BIPFQQHNUKBIHF-FQEVSTJZSA-N 0 0 500.458 5.858 50 5 KKBARN COc1ccc(-c2cc(-c3nnc(COC(=O)c4ccc([N+](=O)[O-])s4)o3)c3ccccc3n2)cc1OC ZINC000002656774 552149338 /nfs/dbraw/zinc/14/93/38/552149338.db2.gz UJSIXYXMCZBVLY-UHFFFAOYSA-N 0 0 518.507 5.296 50 5 KKBARN C[C@@H](c1nnc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n1-c1ccc(F)cc1)N1CCCCC1 ZINC000002660274 552150247 /nfs/dbraw/zinc/15/02/47/552150247.db2.gz FZQLQUBOKORELR-HNNXBMFYSA-N 0 0 519.002 5.246 50 5 KKBARN O=C(N[C@@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000002706779 552160254 /nfs/dbraw/zinc/16/02/54/552160254.db2.gz VGZHRWGNIPZBBX-AWEZNQCLSA-N 0 0 550.173 5.680 50 5 KKBARN Cc1c(-c2ccc(Cl)c(Cl)c2)nn(Cc2cccc([N+](=O)[O-])c2)c1-c1ccc(Cl)c(Cl)c1 ZINC000002733292 552169028 /nfs/dbraw/zinc/16/90/28/552169028.db2.gz JYIFPCTWJUSBMP-UHFFFAOYSA-N 0 0 507.204 8.096 50 5 KKBARN Cc1nn(Cc2ccc([C@H]3Nc4c(sc5nc(C(F)F)cc(-c6ccccc6)c54)C(=O)N3)o2)c(C)c1[N+](=O)[O-] ZINC000002743640 552172466 /nfs/dbraw/zinc/17/24/66/552172466.db2.gz DNJPQTBSYXNNIH-DEOSSOPVSA-N 0 0 550.547 6.118 50 5 KKBARN O=C(Oc1cccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000002747245 552174211 /nfs/dbraw/zinc/17/42/11/552174211.db2.gz RGIZKASXWWRJGB-UHFFFAOYSA-N 0 0 566.114 5.466 50 5 KKBARN Cc1cccc(Oc2cc(NC(=O)c3cc4nc5c(c(C(F)(F)F)n4n3)CCc3ccccc3-5)cc([N+](=O)[O-])c2)c1 ZINC000002756310 552177945 /nfs/dbraw/zinc/17/79/45/552177945.db2.gz CZGIELYKUADGTL-UHFFFAOYSA-N 0 0 559.504 6.775 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1I ZINC000002759246 552181744 /nfs/dbraw/zinc/18/17/44/552181744.db2.gz RQSKVLYLUUBENE-UHFFFAOYSA-N 0 0 586.125 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CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000003002333 552252534 /nfs/dbraw/zinc/25/25/34/552252534.db2.gz SCQMNFDZMOSBFM-RWTNITNYSA-N 0 0 584.437 5.273 50 5 KKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1cccc(Br)c1)CC2 ZINC000003006740 552253847 /nfs/dbraw/zinc/25/38/47/552253847.db2.gz PDTFDPJIUHXDKF-QFIPXVFZSA-N 0 0 527.371 5.193 50 5 KKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1cccc(C(F)(F)F)c1)CC2 ZINC000003006813 552254028 /nfs/dbraw/zinc/25/40/28/552254028.db2.gz BKRFSYYLXBDUGG-JOCHJYFZSA-N 0 0 516.472 5.449 50 5 KKBARN Cc1ccccc1-n1c2nc(SCc3ccc([N+](=O)[O-])cc3)n(-c3ccccc3)c(=O)c2sc1=S ZINC000003043129 552274120 /nfs/dbraw/zinc/27/41/20/552274120.db2.gz NKPPPMYEIDNOES-UHFFFAOYSA-N 0 0 518.645 6.476 50 5 KKBARN O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 ZINC000003044925 552275654 /nfs/dbraw/zinc/27/56/54/552275654.db2.gz CZZUQKCLRVZQSE-UHFFFAOYSA-N 0 0 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COc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc3ccccc32)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 ZINC000008828794 553157181 /nfs/dbraw/zinc/15/71/81/553157181.db2.gz FGMIFPWHGSXZPO-LJQANCHMSA-N 0 0 527.817 5.169 50 5 KKBARN Cc1sc2nc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n(-c3ccc(Cl)cc3)c(=O)c2c1C ZINC000008837808 553164428 /nfs/dbraw/zinc/16/44/28/553164428.db2.gz VGKUAMXNPFHTJD-UHFFFAOYSA-N 0 0 500.989 5.356 50 5 KKBARN Cc1ccc(-n2c(=O)c3cc(I)ccc3nc2/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000008861341 553170356 /nfs/dbraw/zinc/17/03/56/553170356.db2.gz BBWSFYSENALXJM-KPKJPENVSA-N 0 0 509.303 5.377 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1Cc1ccccc1 ZINC000009068852 553206667 /nfs/dbraw/zinc/20/66/67/553206667.db2.gz XHLIWLNOQNDDIU-FMIVXFBMSA-N 0 0 509.303 5.128 50 5 KKBARN COc1ccc2c(-c3cc4ccc(OCc5ccc([N+](=O)[O-])cc5)cc4oc3=O)cc(=O)oc2c1OC ZINC000009088427 553208916 /nfs/dbraw/zinc/20/89/16/553208916.db2.gz QKNOYJAMUWVSBS-UHFFFAOYSA-N 0 0 501.447 5.071 50 5 biogenic KKBARN COc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(-c2nnc(OC)c3ccccc32)ccc1N1CCCCC1 ZINC000009193202 553219208 /nfs/dbraw/zinc/21/92/08/553219208.db2.gz SDTVHTICYWYDCB-UHFFFAOYSA-N 0 0 513.554 5.465 50 5 KKBARN Cc1c(/C=C/c2nc3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)c2ccccc2n1Cc1ccccc1 ZINC000009233486 553224354 /nfs/dbraw/zinc/22/43/54/553224354.db2.gz IYTLGPMEIKDDIM-VHEBQXMUSA-N 0 0 512.569 6.776 50 5 KKBARN Cc1cccc(NC(=O)CSc2nnc3c4sc5nc(CC(C)C)c6c(c5c4ncn23)CCCC6)c1 ZINC000009271764 553231334 /nfs/dbraw/zinc/23/13/34/553231334.db2.gz JXBZVLSCUWOBTM-UHFFFAOYSA-N 0 0 516.696 6.004 50 5 KKBARN CC(C)Cc1nc2sc3c(ncn4c(SCC(=O)c5ccc(Cl)cc5)nnc34)c2c2c1CCCC2 ZINC000009271727 553231362 /nfs/dbraw/zinc/23/13/62/553231362.db2.gz MRUGFVNTYVPEOT-UHFFFAOYSA-N 0 0 522.099 6.593 50 5 KKBARN CCCN(CCC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2C)c2nc3ccccc3n21 ZINC000009474164 553271574 /nfs/dbraw/zinc/27/15/74/553271574.db2.gz FYLGOHLGKJCINX-UHFFFAOYSA-N 0 0 521.737 6.667 50 5 KKBARN CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000009489271 553273107 /nfs/dbraw/zinc/27/31/07/553273107.db2.gz YWHUKCYXMFNFIM-FGEXJBCWSA-N 0 0 503.352 5.318 50 5 KKBARN O=C(COC(=O)c1ccccc1C(=O)N(Cc1ccccc1)Cc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000009499865 553275025 /nfs/dbraw/zinc/27/50/25/553275025.db2.gz WVTAAVCBBYIHPV-UHFFFAOYSA-N 0 0 508.530 5.477 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000009720428 553300755 /nfs/dbraw/zinc/30/07/55/553300755.db2.gz VLMZNHSRMDNQGA-HWWKNPRSSA-N 0 0 506.622 5.713 50 5 KKBARN COc1cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[C@H](C)C4)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000010058998 553327167 /nfs/dbraw/zinc/32/71/67/553327167.db2.gz CGGNDXJKOYZCAB-YTEVENLXSA-N 0 0 510.528 5.919 50 5 KKBARN CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000011852762 553345654 /nfs/dbraw/zinc/34/56/54/553345654.db2.gz QLPHPAQZUOWKPF-UHFFFAOYSA-N 0 0 522.535 5.170 50 5 KKBARN CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3ccc(C)cc3)cc21 ZINC000011852759 553345664 /nfs/dbraw/zinc/34/56/64/553345664.db2.gz IOFPIDQWJMNUOE-UHFFFAOYSA-N 0 0 522.535 5.170 50 5 KKBARN COc1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)c3c(N)c(C(=O)Nc4ccc(C)cc4)sc3n2)cc1 ZINC000012250520 553355693 /nfs/dbraw/zinc/35/56/93/553355693.db2.gz IFDXOQCZQZPFBC-UHFFFAOYSA-N 0 0 510.575 6.690 50 5 KKBARN COc1ccc(CSc2nc(-c3ccc(Cl)cc3)cn2C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000012371413 553360533 /nfs/dbraw/zinc/36/05/33/553360533.db2.gz FLYDQTSOEPIKPS-UHFFFAOYSA-N 0 0 510.059 7.338 50 5 KKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)C12CC4CC(CC(C4)C1)C2)[C@@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012371451 553360536 /nfs/dbraw/zinc/36/05/36/553360536.db2.gz BZDDUPDFEACYNH-HKCCVYJFSA-N 0 0 520.029 6.429 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@H]1c1ccco1 ZINC000012524406 553383519 /nfs/dbraw/zinc/38/35/19/553383519.db2.gz DMPUUBXDPAHJAF-ICTSSJGQSA-N 0 0 502.527 5.054 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 ZINC000012524404 553383552 /nfs/dbraw/zinc/38/35/52/553383552.db2.gz DMPUUBXDPAHJAF-ZSHBASPPSA-N 0 0 502.527 5.054 50 5 KKBARN C[C@H](Sc1ncnc2sc(-c3ccccc3)cc21)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000012530261 553385998 /nfs/dbraw/zinc/38/59/98/553385998.db2.gz YLOHQTJDGIKJLZ-LBPRGKRZSA-N 0 0 504.515 6.405 50 5 KKBARN O=C(CN1CCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000012543008 553391233 /nfs/dbraw/zinc/39/12/33/553391233.db2.gz CVSJYYHZGDOMJQ-UHFFFAOYSA-N 0 0 510.822 5.047 50 5 KKBARN CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)OC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)ccc21 ZINC000012546987 553392189 /nfs/dbraw/zinc/39/21/89/553392189.db2.gz XPZZEIRFZVBSPB-HXUWFJFHSA-N 0 0 528.609 6.143 50 5 KKBARN CCn1c2ccccc2c2cc(NC(=O)[C@H](C)OC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)ccc21 ZINC000012546988 553392276 /nfs/dbraw/zinc/39/22/76/553392276.db2.gz XPZZEIRFZVBSPB-FQEVSTJZSA-N 0 0 528.609 6.143 50 5 KKBARN O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000012559661 553394170 /nfs/dbraw/zinc/39/41/70/553394170.db2.gz KOSDZVKENJHQKY-BOUUOEDISA-N 0 0 516.941 6.593 50 5 KKBARN CCN(CC)[P@]1(=Nc2cccc([N+](=O)[O-])c2)c2cc(C(=O)OC)sc2C=C(c2ccccc2)N1C ZINC000012560190 553394312 /nfs/dbraw/zinc/39/43/12/553394312.db2.gz AAJDBYQOVDDVTE-UMSFTDKQSA-N 0 0 510.556 6.216 50 5 KKBARN COc1cc(NC(=O)COC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c(C)cc1[N+](=O)[O-] ZINC000012569761 553398049 /nfs/dbraw/zinc/39/80/49/553398049.db2.gz UCHPHAVOZUOIGZ-UHFFFAOYSA-N 0 0 500.960 5.653 50 5 KKBARN COc1ccccc1-c1nnc2n1N[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](C(=O)c1ccccc1)S2 ZINC000012624720 553404917 /nfs/dbraw/zinc/40/49/17/553404917.db2.gz MDFSTKPXRFELEW-RBBKRZOGSA-N 0 0 507.959 5.157 50 5 KKBARN Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c2ccccc2)c1 ZINC000012654831 553410394 /nfs/dbraw/zinc/41/03/94/553410394.db2.gz ABMYDLKVHJAAGE-HHHXNRCGSA-N 0 0 501.583 5.985 50 5 KKBARN O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000012655676 553410593 /nfs/dbraw/zinc/41/05/93/553410593.db2.gz YECXMHRWYKIAMM-UHFFFAOYSA-N 0 0 507.344 6.018 50 5 KKBARN C[C@H](OC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000012658009 553411029 /nfs/dbraw/zinc/41/10/29/553411029.db2.gz GJKCBSAQXCDIKP-OLZOCXBDSA-N 0 0 514.793 5.975 50 5 KKBARN O=C(COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccco1)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000012659983 553411750 /nfs/dbraw/zinc/41/17/50/553411750.db2.gz CLPSRKQOEVIMHX-SSZFMOIBSA-N 0 0 501.470 5.548 50 5 KKBARN Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3)CC2)cc1 ZINC000012855210 553422302 /nfs/dbraw/zinc/42/23/02/553422302.db2.gz VWPBFMXSIAQTEI-UHFFFAOYSA-N 0 0 527.625 5.108 50 5 KKBARN Cc1ccc(NC(=O)N2[C@H](c3ccccc3)COC23CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC3)cc1 ZINC000012954848 553429376 /nfs/dbraw/zinc/42/93/76/553429376.db2.gz LZRPHMIOPCZCDG-DEOSSOPVSA-N 0 0 585.539 6.432 50 5 KKBARN COc1ccccc1N(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000013062965 553443542 /nfs/dbraw/zinc/44/35/42/553443542.db2.gz VAGFXEUDIZLTJU-UHFFFAOYSA-N 0 0 509.565 5.109 50 5 KKBARN COc1ccc(NC(C)=O)cc1NC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013095577 553445973 /nfs/dbraw/zinc/44/59/73/553445973.db2.gz YCRGLPSFBJBFPQ-UHFFFAOYSA-N 0 0 505.474 5.984 50 5 KKBARN O=C(OCc1nc2ccccc2s1)c1c2ccccc2nc2c1CCC/C2=C\c1cccc([N+](=O)[O-])c1 ZINC000013524880 553468739 /nfs/dbraw/zinc/46/87/39/553468739.db2.gz UGVQYRPXXSLQBL-XDJHFCHBSA-N 0 0 507.571 6.987 50 5 KKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000013551842 553470439 /nfs/dbraw/zinc/47/04/39/553470439.db2.gz PNHRAWOZZOWLIK-HYBUGGRVSA-N 0 0 500.338 6.161 50 5 KKBARN COc1cccc(OCc2cccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)c2)c1 ZINC000013644094 553479473 /nfs/dbraw/zinc/47/94/73/553479473.db2.gz DKXNJAKZTRPOGX-UHFFFAOYSA-N 0 0 503.534 6.388 50 5 KKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccccc4Cc4ccccc4)o3)nc12 ZINC000013644108 553479487 /nfs/dbraw/zinc/47/94/87/553479487.db2.gz WQGLNUXNIVKYRO-UHFFFAOYSA-N 0 0 517.614 6.934 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2C(=O)N1c1ccccc1 ZINC000013776666 553490041 /nfs/dbraw/zinc/49/00/41/553490041.db2.gz ZKZRMTNQMHPEDV-UBFVSLLYSA-N 0 0 515.909 5.559 50 5 KKBARN O=C(Nc1cc(Cl)ccc1Cl)C12C[C@H]3C[C@@H](C1)CC(n1nc([N+](=O)[O-])nc1Br)(C3)C2 ZINC000013881969 553494170 /nfs/dbraw/zinc/49/41/70/553494170.db2.gz IISICRPYKUYXCF-PPFQZGAJSA-N 0 0 515.195 5.190 50 5 KKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1 ZINC000015219202 553528910 /nfs/dbraw/zinc/52/89/10/553528910.db2.gz YUDKYIUVQSAHMV-UHFFFAOYSA-N 0 0 513.339 5.826 50 5 KKBARN CCCCCC[C@H]1Oc2ccc([N+](=O)[O-])cc2[C@@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 ZINC000015239978 553530057 /nfs/dbraw/zinc/53/00/57/553530057.db2.gz JUEZFFDZINZSQV-ZWXJPIIXSA-N 0 0 520.629 8.111 50 5 KKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C(Cc1ccccc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000015277166 553530694 /nfs/dbraw/zinc/53/06/94/553530694.db2.gz AEMKXXYEVWQDPW-UHFFFAOYSA-N 0 0 503.298 5.246 50 5 KKBARN COc1ccc(-c2sc(NC(=O)c3ccccc3Br)nc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000015799731 553536756 /nfs/dbraw/zinc/53/67/56/553536756.db2.gz VSVLJRKEVIMRIK-UHFFFAOYSA-N 0 0 510.369 6.409 50 5 KKBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 ZINC000015906540 553540538 /nfs/dbraw/zinc/54/05/38/553540538.db2.gz FOJYMTBFVIMQLD-WOKMFYHXSA-N 0 0 518.476 6.218 50 5 KKBARN CCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000016435784 553563582 /nfs/dbraw/zinc/56/35/82/553563582.db2.gz ILPUHNRCNSWTJU-UHFFFAOYSA-N 0 0 525.609 5.864 50 5 KKBARN CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016435644 553563606 /nfs/dbraw/zinc/56/36/06/553563606.db2.gz PFLACKVBXJYFGG-UHFFFAOYSA-N 0 0 505.619 5.576 50 5 KKBARN CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000016435676 553563611 /nfs/dbraw/zinc/56/36/11/553563611.db2.gz KCYAAQPKCJSKRL-UHFFFAOYSA-N 0 0 519.646 5.884 50 5 KKBARN CC(C)(C)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000016486499 553566037 /nfs/dbraw/zinc/56/60/37/553566037.db2.gz BBWNVEZLYIDDPE-DEOSSOPVSA-N 0 0 512.031 5.725 50 5 KKBARN CCCCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016487550 553566339 /nfs/dbraw/zinc/56/63/39/553566339.db2.gz KPDHRCCXIZCDBT-RUZDIDTESA-N 0 0 512.031 5.726 50 5 KKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)C13CC4CC(CC(C4)C1)C3)CC2 ZINC000016943882 553584298 /nfs/dbraw/zinc/58/42/98/553584298.db2.gz SUHSRYCLHPYZPU-FAFXCUDASA-N 0 0 506.599 5.333 50 5 KKBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc4ccccc4c3)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133709 553592221 /nfs/dbraw/zinc/59/22/21/553592221.db2.gz NFSSKPZHRFANKT-HSZRJFAPSA-N 0 0 501.568 5.484 50 5 KKBARN CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](CC(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000070670189 553600699 /nfs/dbraw/zinc/60/06/99/553600699.db2.gz AKLVTOVHAXAATO-IFSCQJKWSA-N 0 0 586.770 6.602 50 5 biogenic KKBARN CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](CC(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000070670190 553600703 /nfs/dbraw/zinc/60/07/03/553600703.db2.gz AKLVTOVHAXAATO-BBNXQRJPSA-N 0 0 586.770 6.602 50 5 biogenic KKBARN O=C1c2n[nH]c(-c3ccc(Br)cc3)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(Cl)cc1 ZINC000020212809 553611765 /nfs/dbraw/zinc/61/17/65/553611765.db2.gz WRBMETWLINAPQY-JOCHJYFZSA-N 0 0 509.747 6.151 50 5 KKBARN O=C(Nc1cc(I)ccc1C(F)(F)F)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000019894051 553631772 /nfs/dbraw/zinc/63/17/72/553631772.db2.gz BZMHDTYSCVZLEM-UHFFFAOYSA-N 0 0 502.186 5.731 50 5 KKBARN Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3cc(Cl)ccc3n2)c(C)c1 ZINC000020357083 553642128 /nfs/dbraw/zinc/64/21/28/553642128.db2.gz VAVZIFSJZCEVSS-UHFFFAOYSA-N 0 0 500.986 6.043 50 5 KKBARN COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000020431992 553648319 /nfs/dbraw/zinc/64/83/19/553648319.db2.gz REGSETZROHMZEO-UHFFFAOYSA-N 0 0 521.573 5.924 50 5 KKBARN CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000074937951 553654149 /nfs/dbraw/zinc/65/41/49/553654149.db2.gz IPXKPWMYSGJBGM-VWLOTQADSA-N 0 0 506.555 5.353 50 5 KKBARN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5ccc6c(c5)oc(=O)c5ccccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000079204297 553669590 /nfs/dbraw/zinc/66/95/90/553669590.db2.gz OIFDUXHQKJARTG-HSCMKLLHSA-N 0 0 638.889 10.278 50 5 biogenic KKBARN COc1cc(-c2c3oc4c(ccc(O)c4C)c3nc3c2c(=O)[nH]n3C2CCCCCC2)cc(OC)c1O ZINC000079487080 553672744 /nfs/dbraw/zinc/67/27/44/553672744.db2.gz MOFLVQBHUUGVIZ-UHFFFAOYSA-N 0 0 503.555 6.335 50 5 KKBARN COc1ccc2cc(-c3c4oc5cc(O)ccc5c4nc4c3c(=O)[nH]n4C3CCCCCC3)c(=O)[nH]c2c1 ZINC000079481673 553672772 /nfs/dbraw/zinc/67/27/72/553672772.db2.gz QKLYNASRQNYARU-UHFFFAOYSA-N 0 0 510.550 5.742 50 5 KKBARN Cc1ccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccccc2)[C@@H]3c2ccccc2[N+](=O)[O-])cc1 ZINC000020574976 553675080 /nfs/dbraw/zinc/67/50/80/553675080.db2.gz QSZFNQKEOZPJLV-VWLOTQADSA-N 0 0 508.538 5.280 50 5 KKBARN Cc1ccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccccc2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020574979 553675123 /nfs/dbraw/zinc/67/51/23/553675123.db2.gz OSKOCVDFZPOACV-RUZDIDTESA-N 0 0 508.538 5.280 50 5 KKBARN Cc1cccc(C)c1NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000020576017 553675820 /nfs/dbraw/zinc/67/58/20/553675820.db2.gz AAKZDUGZANPQLG-UHFFFAOYSA-N 0 0 519.602 5.764 50 5 KKBARN O=C(NC1CCCC1)c1ccc(Cn2c(=O)c3ccccc3nc2SCc2cccc([N+](=O)[O-])c2)cc1 ZINC000020644571 553684656 /nfs/dbraw/zinc/68/46/56/553684656.db2.gz AFNZZTSMIUZDSY-UHFFFAOYSA-N 0 0 514.607 5.318 50 5 KKBARN CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CNc3ccc(N4C(=O)CCC4=O)cc3[N+](=O)[O-])CCC[C@]21C ZINC000020740656 553694854 /nfs/dbraw/zinc/69/48/54/553694854.db2.gz CCWRBESCEBMFRT-KXTWMDTESA-N 0 0 503.643 6.494 50 5 biogenic KKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2ncc(C(=O)Nc3ccc(F)cc3)c2N1 ZINC000020940729 553704925 /nfs/dbraw/zinc/70/49/25/553704925.db2.gz RTJYKHHBLOAEIP-DEOSSOPVSA-N 0 0 512.501 5.110 50 5 KKBARN CC(C)(C)C(=O)Nc1ccccc1Sc1ccc([N+](=O)[O-])c(Sc2ccccc2NC(=O)C(C)(C)C)n1 ZINC000095704652 553709417 /nfs/dbraw/zinc/70/94/17/553709417.db2.gz RLBSXIWMSISJBH-UHFFFAOYSA-N 0 0 538.695 7.261 50 5 KKBARN CCOc1ccc(N=[P@@](Oc2cccc(Br)c2)(c2ccc(C)o2)C(C)(C)C)c([N+](=O)[O-])c1 ZINC000021487136 553710190 /nfs/dbraw/zinc/71/01/90/553710190.db2.gz GYXJJLSMDMRONT-JGCGQSQUSA-N 0 0 521.348 7.608 50 5 KKBARN O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Cl)cc3Cl)c(S(=O)(=O)c3ccccc3)c2-c2ccccc2)cc1 ZINC000095725776 553711076 /nfs/dbraw/zinc/71/10/76/553711076.db2.gz QDXHRWZRRZYZHE-UHFFFAOYSA-N 0 0 550.423 7.254 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000096022107 553719614 /nfs/dbraw/zinc/71/96/14/553719614.db2.gz GKIOLGDHUXLMRI-IQXYJCRJSA-N 0 0 544.740 6.872 50 5 KKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000096022654 553722059 /nfs/dbraw/zinc/72/20/59/553722059.db2.gz XRNAPTJIDRDNAA-YCHSFTQXSA-N 0 0 727.073 11.014 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccc(Br)cc3)CCC[C@@H]2[C@H]1c1ccc(Br)cc1 ZINC000096022724 553722340 /nfs/dbraw/zinc/72/23/40/553722340.db2.gz ZOESZJOOIKSZAE-MRAXCHOJSA-N 0 0 680.397 7.393 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@H]2[C@H]1c1ccc(Br)cc1 ZINC000096022723 553722356 /nfs/dbraw/zinc/72/23/56/553722356.db2.gz ZOESZJOOIKSZAE-JWABDOFGSA-N 0 0 680.397 7.393 50 5 KKBARN CC[C@]12C(=O)[C@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000022205916 553727623 /nfs/dbraw/zinc/72/76/23/553727623.db2.gz VZPGBVFSGNMRFO-QYRZKEDASA-N 0 0 506.558 5.701 50 5 KKBARN COc1ccc(Cn2cc([C@@H](CC(=O)NCc3ccco3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000096275857 553733009 /nfs/dbraw/zinc/73/30/09/553733009.db2.gz GILWZJGOVOYKEA-MHZLTWQESA-N 0 0 509.562 6.038 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc([N+](=O)[O-])cc1)NCCc1ccccn1 ZINC000096278354 553734904 /nfs/dbraw/zinc/73/49/04/553734904.db2.gz UPXWJKFTBZEDRC-MUUNZHRXSA-N 0 0 522.580 6.013 50 5 KKBARN O=C(c1ccc(C(F)(F)F)cc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)CCc1ccccc1 ZINC000096292209 553745907 /nfs/dbraw/zinc/74/59/07/553745907.db2.gz QJJLSNJHJCXVEM-UHFFFAOYSA-N 0 0 510.472 5.591 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1Cl)NCc1ccco1 ZINC000096292315 553746267 /nfs/dbraw/zinc/74/62/67/553746267.db2.gz ICJDBBAVBKBFMI-DEOSSOPVSA-N 0 0 513.981 6.683 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(Cn5nc(C(F)F)c(Cl)c5C5CC5)nc34)c21 ZINC000097945232 553770663 /nfs/dbraw/zinc/77/06/63/553770663.db2.gz PEMVQBXLNSSQMH-UHFFFAOYSA-N 0 0 513.883 5.928 50 5 KKBARN Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000097945453 553772411 /nfs/dbraw/zinc/77/24/11/553772411.db2.gz FTZWKYSVZPMXRJ-UHFFFAOYSA-N 0 0 527.364 6.107 50 5 KKBARN Cc1ccc(Cl)c(OC2CC3CCC(C2)N3C(=O)c2ccc(CSc3ccc([N+](=O)[O-])cn3)cc2)c1 ZINC000023448885 553781407 /nfs/dbraw/zinc/78/14/07/553781407.db2.gz LFPJDWCDCVYNIT-TYABSZSSSA-N 0 0 524.042 6.459 50 5 KKBARN O=[N+]([O-])c1cccc(Cn2nc(-c3ccc(Br)cc3)c(Cl)c2-c2ccc(Br)cc2)c1 ZINC000097947972 553790213 /nfs/dbraw/zinc/79/02/13/553790213.db2.gz LEGXJPQMBROCLH-UHFFFAOYSA-N 0 0 547.634 7.352 50 5 KKBARN O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(NC(=O)c3ccc(Br)cc3)c1)C2=O)c1ccc([N+](=O)[O-])cc1 ZINC000097949007 553798436 /nfs/dbraw/zinc/79/84/36/553798436.db2.gz JISIINGZAPHPNX-UHFFFAOYSA-N 0 0 628.391 5.450 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)c1ccccc1C(c1ccc(C)cc1)=NN2c1ccccc1 ZINC000097950426 553804257 /nfs/dbraw/zinc/80/42/57/553804257.db2.gz OTXKOWCSBFGVDN-SSEXGKCCSA-N 0 0 533.613 6.442 50 5 KKBARN CN(Cc1c2ccccc2cc2ccccc21)C(=O)c1cncn1-c1ccc(-c2ccc(F)c(F)c2)cc1 ZINC000025165792 553804674 /nfs/dbraw/zinc/80/46/74/553804674.db2.gz JOYYIRSRTYLRAC-UHFFFAOYSA-N 0 0 503.552 7.396 50 5 KKBARN CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 ZINC000097951167 553807546 /nfs/dbraw/zinc/80/75/46/553807546.db2.gz CZIBABMZPORTAG-SANMLTNESA-N 0 0 533.997 5.813 50 5 KKBARN O=C(Nc1ccccc1[N+](=O)[O-])C(=Cc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000025396152 553808112 /nfs/dbraw/zinc/80/81/12/553808112.db2.gz JDEKPMPAGIWHCM-UHFFFAOYSA-N 0 0 501.282 5.471 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000025501700 553809509 /nfs/dbraw/zinc/80/95/09/553809509.db2.gz NCYAPHHETCAVGP-GCOOMIHPSA-N 0 0 525.605 6.829 50 5 KKBARN Cc1sc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C ZINC000097951661 553810654 /nfs/dbraw/zinc/81/06/54/553810654.db2.gz GIODCNNDPNFBEU-UHFFFAOYSA-N 0 0 535.434 6.010 50 5 KKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025576878 553810674 /nfs/dbraw/zinc/81/06/74/553810674.db2.gz VSORIHJBWAZUSX-BDYUSTAISA-N 0 0 514.379 6.927 50 5 KKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000025576855 553810679 /nfs/dbraw/zinc/81/06/79/553810679.db2.gz AMHLHGDZHMQRIQ-RSXGOPAZSA-N 0 0 500.352 6.753 50 5 KKBARN CCCc1nc2sc3c4nnc(SCc5ccc(Br)cc5)n4cnc3c2c2c1CCCC2 ZINC000097952461 553815975 /nfs/dbraw/zinc/81/59/75/553815975.db2.gz ZSEDDMMDMNBWLO-UHFFFAOYSA-N 0 0 524.513 6.773 50 5 KKBARN CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@]2(S1)c1ccccc1C(c1cc(C)ccc1C)=NN2c1ccccc1 ZINC000097953129 553819482 /nfs/dbraw/zinc/81/94/82/553819482.db2.gz YMRLJSHHQUAYLS-HKBQPEDESA-N 0 0 547.640 6.750 50 5 KKBARN Cc1cc(Cl)ccc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000027521076 553827401 /nfs/dbraw/zinc/82/74/01/553827401.db2.gz VBUIHFCTKNSFTH-BKUYFWCQSA-N 0 0 514.763 5.729 50 5 KKBARN COC(=O)c1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000027522237 553828810 /nfs/dbraw/zinc/82/88/10/553828810.db2.gz FHEDDNPYQIFBJI-ULJHMMPZSA-N 0 0 501.539 5.089 50 5 KKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cc(Oc2ccc(F)cc2F)cc([N+](=O)[O-])c1 ZINC000027532214 553832022 /nfs/dbraw/zinc/83/20/22/553832022.db2.gz QFJGNUKLIDNUEC-UHFFFAOYSA-N 0 0 501.445 5.772 50 5 KKBARN CCOc1ccc(Oc2cc(Nc3nc(-c4ccccc4Cl)nc4ccccc43)cc([N+](=O)[O-])c2)cc1 ZINC000027533699 553832278 /nfs/dbraw/zinc/83/22/78/553832278.db2.gz UTVQRGUFOKLOLW-UHFFFAOYSA-N 0 0 512.953 7.793 50 5 KKBARN Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C(=O)C3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@@H](C)C[C@@H]43)C2=O)cc1 ZINC000097956275 553837397 /nfs/dbraw/zinc/83/73/97/553837397.db2.gz ZHMPSVRXUUTODJ-JIPXPUAJSA-N 0 0 538.604 5.559 50 5 KKBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(-c5ccc(C)cc5)c5ccccc5c4=O)c3)CC2)cc1 ZINC000029492437 553845741 /nfs/dbraw/zinc/84/57/41/553845741.db2.gz RQLWYVWTTJQDGA-UHFFFAOYSA-N 0 0 575.625 5.240 50 5 KKBARN CCCCOc1ccc(C(=O)NN2C(=O)c3cc(I)ccc3N[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000097959394 553863385 /nfs/dbraw/zinc/86/33/85/553863385.db2.gz QEVYVLFIEKOURK-QHCPKHFHSA-N 0 0 620.831 5.943 50 5 KKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCc1cc(=O)n2c3ccccc3sc2n1 ZINC000032744895 553874561 /nfs/dbraw/zinc/87/45/61/553874561.db2.gz SWKVPMYKSJGEDX-UHFFFAOYSA-N 0 0 515.576 5.457 50 5 KKBARN CCOc1ccc(NC(=O)CN(C)C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)cc1OCC ZINC000032966660 553882427 /nfs/dbraw/zinc/88/24/27/553882427.db2.gz QACHRKJJAHASJM-UHFFFAOYSA-N 0 0 509.584 5.254 50 5 KKBARN CCCNC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(-c1cc(C)cc(C)c1)c2=O ZINC000033077629 553906748 /nfs/dbraw/zinc/90/67/48/553906748.db2.gz MXQMJJMMXSZIGT-UHFFFAOYSA-N 0 0 502.596 5.343 50 5 KKBARN O=C1/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])c2ccccc2N1Cc1ccccc1 ZINC000033143548 553911137 /nfs/dbraw/zinc/91/11/37/553911137.db2.gz NXVNPUAJFIXUJM-PTGBLXJZSA-N 0 0 500.514 5.381 50 5 KKBARN O=C(c1ccccc1Cl)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000033353050 553922907 /nfs/dbraw/zinc/92/29/07/553922907.db2.gz YYQYWLHJQBGYRV-MHZLTWQESA-N 0 0 627.882 7.511 50 5 KKBARN O=C(Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1)c1cc([N+](=O)[O-])ccc1Br ZINC000033353357 553924777 /nfs/dbraw/zinc/92/47/77/553924777.db2.gz IXBWELWKUJDPMQ-UHFFFAOYSA-N 0 0 598.578 6.676 50 5 KKBARN O=C(CSc1nc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2s1)Nc1ccccc1C(F)(F)F ZINC000033353634 553926192 /nfs/dbraw/zinc/92/61/92/553926192.db2.gz YBFRKPGRKHWTKY-UHFFFAOYSA-N 0 0 558.519 5.755 50 5 KKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccc(Oc2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1 ZINC000033353873 553927268 /nfs/dbraw/zinc/92/72/68/553927268.db2.gz TYMTWJJYRLBMDT-UHFFFAOYSA-N 0 0 569.573 5.975 50 5 KKBARN O=[N+]([O-])c1ccc(Oc2nc(Oc3ccc([N+](=O)[O-])cc3)c(F)c(Oc3ccc([N+](=O)[O-])cc3)c2F)cc1 ZINC000033354298 553929223 /nfs/dbraw/zinc/92/92/23/553929223.db2.gz OYOOWQDFQJSYPG-UHFFFAOYSA-N 0 0 526.364 6.461 50 5 KKBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1 ZINC000033354957 553932699 /nfs/dbraw/zinc/93/26/99/553932699.db2.gz ORKIHRWQYUITAZ-JXBUFBJBSA-N 0 0 581.739 5.081 50 5 KKBARN O=C1c2ccccc2C(=O)N1c1cccc(-c2csc(N3N=C(c4cccc([N+](=O)[O-])c4)C[C@H]3c3ccc(F)cc3)n2)c1 ZINC000033355104 553933123 /nfs/dbraw/zinc/93/31/23/553933123.db2.gz IFXXQWWGWVONDK-LJAQVGFWSA-N 0 0 589.608 7.014 50 5 KKBARN O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Sc2ccc(N3C(=O)C[C@@H](Sc4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1 ZINC000033355468 553935009 /nfs/dbraw/zinc/93/50/09/553935009.db2.gz NNNADSJMWUOOHI-VSGBNLITSA-N 0 0 686.749 6.503 50 5 KKBARN O=[N+]([O-])c1ccc(-c2ccc(-c3nc(-c4c5ccccc5c(Cl)c5ccccc54)[nH]c3-c3ccccc3)cc2)cc1 ZINC000033355617 553935722 /nfs/dbraw/zinc/93/57/22/553935722.db2.gz WGNOLVFAOUAEST-UHFFFAOYSA-N 0 0 552.033 9.946 50 5 KKBARN Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccccc4Cl)cc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1 ZINC000033356368 553940955 /nfs/dbraw/zinc/94/09/55/553940955.db2.gz ZBTFFFIKXGQQDY-UHFFFAOYSA-N 0 0 554.990 5.001 50 5 KKBARN Cc1cccc(C)c1-n1c2nc(SCc3cccc([N+](=O)[O-])c3)n(-c3ccc(Br)cc3)c(=O)c2sc1=S ZINC000033356594 553942869 /nfs/dbraw/zinc/94/28/69/553942869.db2.gz JYMHXAZZOFHGCK-UHFFFAOYSA-N 0 0 611.568 7.547 50 5 KKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000033356630 553943116 /nfs/dbraw/zinc/94/31/16/553943116.db2.gz RSVRIXHXJODCEP-MHZLTWQESA-N 0 0 653.746 5.646 50 5 KKBARN CCOC(=O)c1ccc(-n2c3nc(SCC(=O)NC4CCCCC4)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000033357925 553951907 /nfs/dbraw/zinc/95/19/07/553951907.db2.gz AVDUHJBZILTRON-UHFFFAOYSA-N 0 0 577.757 6.335 50 5 KKBARN COc1ccc(NC(=O)CCCCCn2c(=O)c3sccc3nc2SCc2cccc([N+](=O)[O-])c2)cc1 ZINC000033357950 553952258 /nfs/dbraw/zinc/95/22/58/553952258.db2.gz UVAMRVCCSJTABN-UHFFFAOYSA-N 0 0 538.651 5.866 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000033358244 553953955 /nfs/dbraw/zinc/95/39/55/553953955.db2.gz MRRFUPGJFYRRNF-FQWZWQHVSA-N 0 0 626.094 5.213 50 5 KKBARN O=[N+]([O-])c1cccc(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cs3)[C@H](c3ccc(F)cc3)C2)c1 ZINC000033358432 553955776 /nfs/dbraw/zinc/95/57/76/553955776.db2.gz HRPMXCRUGMYSIL-MHZLTWQESA-N 0 0 593.662 5.234 50 5 KKBARN O=C1[C@H](N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)[C@@H](c2cccs2)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000033358463 553956151 /nfs/dbraw/zinc/95/61/51/553956151.db2.gz MGRKCPLHHTWILX-QZTJIDSGSA-N 0 0 591.643 6.676 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F ZINC000033358562 553956813 /nfs/dbraw/zinc/95/68/13/553956813.db2.gz MPRBNOGEPWPRBO-RBBKRZOGSA-N 0 0 604.010 7.700 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F ZINC000033358563 553956809 /nfs/dbraw/zinc/95/68/09/553956809.db2.gz MPRBNOGEPWPRBO-IRLDBZIGSA-N 0 0 604.010 7.700 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000097971201 553961390 /nfs/dbraw/zinc/96/13/90/553961390.db2.gz UVMLGXOHJPBVFH-IXXPZIILSA-N 0 0 558.585 6.146 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000097971237 553961674 /nfs/dbraw/zinc/96/16/74/553961674.db2.gz AKSZYOCCHXPUBR-SFMDNYBESA-N 0 0 570.602 6.737 50 5 KKBARN O=C(c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097971279 553961977 /nfs/dbraw/zinc/96/19/77/553961977.db2.gz GONMSONKEHLAPM-WABCOUEQSA-N 0 0 657.104 7.426 50 5 KKBARN Cc1ncsc1C(=O)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033552756 553962587 /nfs/dbraw/zinc/96/25/87/553962587.db2.gz ATLXYDPAHQITJW-UCIRUTGISA-N 0 0 503.540 5.705 50 5 KKBARN Cc1cccc(Nc2cc3c(=O)n(-c4cccc(C)c4)c(=O)c4c(Nc5cccc(C)c5)cc5c(=O)n(-c6cccc(C)c6)c(=O)c2c5c34)c1 ZINC000097976823 553973054 /nfs/dbraw/zinc/97/30/54/553973054.db2.gz RPSODOHOURUXRX-UHFFFAOYSA-N 0 0 656.742 7.765 50 5 KKBARN CCCCN(CCC(=O)Nc1nnc(-c2ccc(C)cc2)s1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000033789297 553973690 /nfs/dbraw/zinc/97/36/90/553973690.db2.gz HZEFGWDTZIODFD-UHFFFAOYSA-N 0 0 501.996 5.346 50 5 KKBARN O=C(COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc(Br)c1 ZINC000097979013 553975429 /nfs/dbraw/zinc/97/54/29/553975429.db2.gz SYLHVYWUPUXHLZ-CYVLTUHYSA-N 0 0 572.415 6.578 50 5 KKBARN CCOc1ccc(NC(=O)CSC2=N/C(=C/c3ccco3)C(=O)N2c2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1 ZINC000097979157 553976916 /nfs/dbraw/zinc/97/69/16/553976916.db2.gz XECLHXMYSZMEDX-UDWIEESQSA-N 0 0 558.519 5.304 50 5 KKBARN CC(C)(C)[C@@H]1Cc2c(nc3ccccc3c2C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)/C(=C\c2cccs2)C1 ZINC000097979672 553981376 /nfs/dbraw/zinc/98/13/76/553981376.db2.gz VFTGBVZOTAWEEE-YKRMCXMESA-N 0 0 555.656 7.149 50 5 KKBARN Cc1ccc(N(CC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000034657374 553981807 /nfs/dbraw/zinc/98/18/07/553981807.db2.gz INBSKBUAAJTFLE-DJPFJPOOSA-N 0 0 508.040 5.001 50 5 KKBARN CC(C)(C)[C@@H]1Cc2c(nc3ccccc3c2C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)/C(=C\c2ccc3c(c2)OCO3)C1 ZINC000097979862 553983046 /nfs/dbraw/zinc/98/30/46/553983046.db2.gz NNZSXIZTSBSIJL-OCBOALCKSA-N 0 0 628.081 7.470 50 5 KKBARN CC(C)(C)[C@@H]1Cc2c(nc3ccccc3c2C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)/C(=C\c2ccc(Cl)cc2)C1 ZINC000097979915 553983664 /nfs/dbraw/zinc/98/36/64/553983664.db2.gz BFUKFPHQBVPDRX-URBQWANRSA-N 0 0 618.517 8.394 50 5 KKBARN CC(C)(C)c1ccc(N(CCCN2C(=O)c3cccc4cccc(c43)C2=O)C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000097983223 554007950 /nfs/dbraw/zinc/00/79/50/554007950.db2.gz GOFNARBDUPKBAD-XMHGGMMESA-N 0 0 561.638 6.778 50 5 KKBARN Cc1ccc([P@@](=Nc2ccc([N+](=O)[O-])cc2Br)(Oc2ccc(Br)cc2Br)C(C)(C)C)o1 ZINC000097983426 554009378 /nfs/dbraw/zinc/00/93/78/554009378.db2.gz KXMUSXHYYWYAKU-WJOKGBTCSA-N 0 0 635.087 8.734 50 5 KKBARN Cc1ccc([P@](=Nc2ccc([N+](=O)[O-])cc2Br)(Oc2ccc(Br)cc2Br)C(C)(C)C)o1 ZINC000097983425 554009448 /nfs/dbraw/zinc/00/94/48/554009448.db2.gz KXMUSXHYYWYAKU-HKBQPEDESA-N 0 0 635.087 8.734 50 5 KKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](OC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(Br)cc1 ZINC000097983791 554011708 /nfs/dbraw/zinc/01/17/08/554011708.db2.gz WSTYHZRHYRANJR-BHGCBRFNSA-N 0 0 682.589 9.954 50 5 KKBARN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(CCc3ccccc3)c2NC(=O)c2ccc([N+](=O)[O-])o2)cc1 ZINC000097983963 554013038 /nfs/dbraw/zinc/01/30/38/554013038.db2.gz VXBHESMDJWGXCX-UHFFFAOYSA-N 0 0 581.610 5.722 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1/C=NN(c2ccccc2)[P@]1(=Nc1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000097983993 554013512 /nfs/dbraw/zinc/01/35/12/554013512.db2.gz GZUHOVYJXSMIMA-FLTIMNJKSA-N 0 0 542.580 6.735 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1/C=NN(c2ccccc2)[P@@]1(=Nc1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000097983992 554013653 /nfs/dbraw/zinc/01/36/53/554013653.db2.gz GZUHOVYJXSMIMA-MNJBBWKISA-N 0 0 542.580 6.735 50 5 KKBARN CCN(CC)c1ccc2c(c1)OC(=O)N(c1ccc(Cl)c(Cl)c1)[P@]2(=Nc1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000097984318 554015817 /nfs/dbraw/zinc/01/58/17/554015817.db2.gz QWOOMZAOSHSFRD-RRHRGVEJSA-N 0 0 604.431 7.087 50 5 KKBARN O=C1Oc2c3c4c(cc2[P@@](=Nc2ccc([N+](=O)[O-])cc2Br)(N2CCOCC2)N1c1ccc(Cl)c(Cl)c1)CCCN4CCC3 ZINC000097984323 554015824 /nfs/dbraw/zinc/01/58/24/554015824.db2.gz DDRRXUQRCWDYBZ-VZUYHUTRSA-N 0 0 707.349 7.702 50 5 KKBARN CCn1c2ccccc2c2cc([P@](=Nc3cc([N+](=O)[O-])ccc3C)(Oc3cccc(Br)c3)C(C)(C)C)ccc21 ZINC000097984391 554016502 /nfs/dbraw/zinc/01/65/02/554016502.db2.gz JDKHGPAXWVELLF-KDXMTYKHSA-N 0 0 604.485 9.744 50 5 KKBARN CCN(CC)[P@@]1(=Nc2ccc([N+](=O)[O-])cc2)c2cc3c(cc2N(CC)C(=O)N1c1ccccc1)OCCO3 ZINC000097984779 554018261 /nfs/dbraw/zinc/01/82/61/554018261.db2.gz PBRVPWHRDYIOOW-LHEWISCISA-N 0 0 535.541 6.163 50 5 KKBARN C[C@@H]1N(C)c2cc(NC(=O)c3ccc(F)cc3)c([P@@](=O)(Nc3ccc([N+](=O)[O-])cc3)N3CCOCC3)cc2C1(C)C ZINC000097984803 554018569 /nfs/dbraw/zinc/01/85/69/554018569.db2.gz XARKRFDPAWSMRI-VICFCZSZSA-N 0 0 581.585 5.365 50 5 KKBARN COc1ccc(NC(=S)N[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 ZINC000097994402 554031507 /nfs/dbraw/zinc/03/15/07/554031507.db2.gz YGAKOLRXZXOTNT-QFIPXVFZSA-N 0 0 567.882 5.534 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)n1nc(NCc2ccc(Br)cc2)nc1NCc1ccc(Br)cc1 ZINC000097995260 554033223 /nfs/dbraw/zinc/03/32/23/554033223.db2.gz WTMWQNACRQJENX-UHFFFAOYSA-N 0 0 586.244 5.624 50 5 KKBARN O=Cc1cc2nc1c(-c1ccccc1)c1ccc(n1)c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1ccc([nH]1)c2-c1ccccc1 ZINC000097997023 554039218 /nfs/dbraw/zinc/03/92/18/554039218.db2.gz GZTGXKPVVMVWAY-UHFFFAOYSA-N 0 0 642.762 11.351 50 5 KKBARN CCOc1ccc(Oc2cc(Oc3ccc(NC(=O)c4cc5n(n4)[C@H](C(F)(F)F)C[C@H](c4ccc(C)cc4)N5)cc3)cc([N+](=O)[O-])c2)cc1 ZINC000097999535 554043750 /nfs/dbraw/zinc/04/37/50/554043750.db2.gz BOUNPTJXZZACTC-BHYZAODMSA-N 0 0 673.648 8.996 50 5 KKBARN c1cc(CSc2nnc3c4c5c(sc4n4c(SCc6ccc7c(c6)OCO7)nnc4n23)CCC5)cc2c1OCO2 ZINC000097999534 554043757 /nfs/dbraw/zinc/04/37/57/554043757.db2.gz VXFGZKQSJRTDIP-UHFFFAOYSA-N 0 0 588.696 5.517 50 5 KKBARN COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc6c(c5)CCC6)cc([N+](=O)[O-])c4)c(Cl)c3N2)cc1OC ZINC000097999611 554044302 /nfs/dbraw/zinc/04/43/02/554044302.db2.gz WFXYOFDUQQANJC-JYFHCDHNSA-N 0 0 658.033 7.656 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3nn4c(c3Br)N[C@H](c3cccs3)C[C@@H]4C(F)(F)F)cc([N+](=O)[O-])c2)c1 ZINC000097999641 554044708 /nfs/dbraw/zinc/04/47/08/554044708.db2.gz LSUWMYCXWOUUCL-NZQKXSOJSA-N 0 0 664.504 8.752 50 5 KKBARN O=C(CSc1nnc2c3c4c(sc3n3c(SCC(=O)Nc5ccc(Br)cc5)nnc3n12)CCC4)Nc1ccc(Br)cc1 ZINC000097999625 554044750 /nfs/dbraw/zinc/04/47/50/554044750.db2.gz UXCNMSWLACDDNX-UHFFFAOYSA-N 0 0 744.520 6.462 50 5 KKBARN CCOC(=O)c1ccc(NC(=O)C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1 ZINC000097999678 554044942 /nfs/dbraw/zinc/04/49/42/554044942.db2.gz HUFNSGYHTMNSAG-UHFFFAOYSA-N 0 0 597.580 5.869 50 5 KKBARN CC1(C)Cc2c3c(nc(N4CCOCC4)c2CO1)sc1c3ncn2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc12 ZINC000097999841 554046242 /nfs/dbraw/zinc/04/62/42/554046242.db2.gz ITRLGWSFOPQHEK-UHFFFAOYSA-N 0 0 630.583 5.613 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3ccc5c(c3)OCO5)N4)cc([N+](=O)[O-])c2)cc1 ZINC000097999849 554046522 /nfs/dbraw/zinc/04/65/22/554046522.db2.gz HUUKEYFCAKUFAJ-BKMJKUGQSA-N 0 0 611.533 6.624 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c(=O)n1Cc1ccc2c(c1)OCO2 ZINC000098000175 554048934 /nfs/dbraw/zinc/04/89/34/554048934.db2.gz RZMBOYYJMXHZOB-UHFFFAOYSA-N 0 0 553.578 6.161 50 5 KKBARN Cc1ccc([C@@H](CC(=O)NCc2ccccc2)c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1 ZINC000035562545 554061159 /nfs/dbraw/zinc/06/11/59/554061159.db2.gz OTGCBTHRLLFGHG-MUUNZHRXSA-N 0 0 503.602 6.745 50 5 KKBARN O=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Br ZINC000098006810 554062366 /nfs/dbraw/zinc/06/23/66/554062366.db2.gz HCZBEIJDSSNSIN-UHFFFAOYSA-N 0 0 605.352 6.587 50 5 KKBARN O=C(NCc1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1)c1cc(Cl)cc(Cl)c1 ZINC000035704060 554064515 /nfs/dbraw/zinc/06/45/15/554064515.db2.gz LTNDPIXKAFJQCP-UHFFFAOYSA-N 0 0 514.394 5.705 50 5 KKBARN Cc1ccc([C@H]2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C(C)C)cc1 ZINC000035706982 554064679 /nfs/dbraw/zinc/06/46/79/554064679.db2.gz NXSWSONRZYJHPZ-PMERELPUSA-N 0 0 522.605 5.989 50 5 KKBARN Cc1ccc(S(=O)(=O)n2cc3c4c2cc([N+](=O)[O-])cc4Oc2c(I)cc(I)cc2C3)cc1 ZINC000098008269 554067211 /nfs/dbraw/zinc/06/72/11/554067211.db2.gz HKQMPSROTNDEDE-UHFFFAOYSA-N 0 0 672.238 6.001 50 5 KKBARN O=C(c1cc(-c2ccc(F)cc2)nn1-c1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035725557 554068260 /nfs/dbraw/zinc/06/82/60/554068260.db2.gz VXZPEUMOJZETTN-UHFFFAOYSA-N 0 0 505.937 5.202 50 5 KKBARN CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000035760705 554070512 /nfs/dbraw/zinc/07/05/12/554070512.db2.gz GLSIDAKTUXUJTA-SAPNQHFASA-N 0 0 524.621 5.598 50 5 KKBARN COc1ccc(CCN(CCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)C(=O)COc2ccc(Cl)cc2)cc1OC ZINC000098009789 554071059 /nfs/dbraw/zinc/07/10/59/554071059.db2.gz XBQJKNHNWGGZJW-UHFFFAOYSA-N 0 0 566.998 5.008 50 5 KKBARN O=C(c1ccc(F)cc1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000098009875 554071998 /nfs/dbraw/zinc/07/19/98/554071998.db2.gz ABOCIYDRZMJFED-UHFFFAOYSA-N 0 0 535.579 5.674 50 5 KKBARN COc1ccc(CCOc2nc(-c3ccc(C(F)(F)F)cc3)n(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)n2)cc1 ZINC000098009927 554072594 /nfs/dbraw/zinc/07/25/94/554072594.db2.gz IUKYZNFEGDXXIG-UHFFFAOYSA-N 0 0 603.557 6.744 50 5 KKBARN CCOCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000098009948 554072720 /nfs/dbraw/zinc/07/27/20/554072720.db2.gz SWLDLIFAOBTTIS-UHFFFAOYSA-N 0 0 542.379 5.817 50 5 KKBARN Cc1ccc(-n2c(SCc3ccc(C(=O)NCc4ccco4)cc3)nnc2-c2ccccc2[N+](=O)[O-])cc1 ZINC000098010715 554073794 /nfs/dbraw/zinc/07/37/94/554073794.db2.gz WHOYPBDTAFAJPA-UHFFFAOYSA-N 0 0 525.590 5.966 50 5 KKBARN COc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccccc4[N+](=O)[O-])n3-c3ccc(OC)cc3)cc2)cc1 ZINC000098010706 554073806 /nfs/dbraw/zinc/07/38/06/554073806.db2.gz RRANDYNQSSSISE-UHFFFAOYSA-N 0 0 567.627 6.404 50 5 KKBARN CCOCCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)n1 ZINC000035777802 554074345 /nfs/dbraw/zinc/07/43/45/554074345.db2.gz GSTLLYJXSOHERN-UHFFFAOYSA-N 0 0 501.543 5.127 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)N(CCc1csc2nc(-c3ccc(Cl)cc3)cn12)Cc1ccccc1 ZINC000035838710 554080101 /nfs/dbraw/zinc/08/01/01/554080101.db2.gz JIMYTMCGTVLUSK-UHFFFAOYSA-N 0 0 517.010 6.510 50 5 KKBARN C[C@@H](CCc1ccccc1)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872525 554087090 /nfs/dbraw/zinc/08/70/90/554087090.db2.gz LCUIMOACHFXQOV-QCDSWUKFSA-N 0 0 531.656 7.257 50 5 KKBARN Cc1ccccc1C(=O)N1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000035887941 554089087 /nfs/dbraw/zinc/08/90/87/554089087.db2.gz QTXGDDIDDSIVIW-UHFFFAOYSA-N 0 0 507.594 5.222 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2nc(C3CCCCC3)nc3sc4c(c32)CCCCC4)CC1 ZINC000035892252 554090949 /nfs/dbraw/zinc/09/09/49/554090949.db2.gz DKMICENZHZNGKK-UHFFFAOYSA-N 0 0 519.671 5.879 50 5 KKBARN O=C(C[C@H](c1c[nH]c2ccccc21)c1cccc([N+](=O)[O-])c1)NCCC(c1ccccc1)c1ccccc1 ZINC000035892040 554090964 /nfs/dbraw/zinc/09/09/64/554090964.db2.gz XJVCSMDEXUHURI-LJAQVGFWSA-N 0 0 503.602 6.937 50 5 KKBARN CCc1cccc2c([C@@H](CC(=O)NCCc3ccc(OC)c(OC)c3)c3cccc([N+](=O)[O-])c3)c[nH]c21 ZINC000035908163 554092661 /nfs/dbraw/zinc/09/26/61/554092661.db2.gz MRHIJDKYUIQSPP-DEOSSOPVSA-N 0 0 501.583 5.537 50 5 KKBARN CCc1cccc2c([C@H](CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3cccc([N+](=O)[O-])c3)c[nH]c21 ZINC000035908186 554092666 /nfs/dbraw/zinc/09/26/66/554092666.db2.gz OFSNHYJIQLVCIH-AREMUKBSSA-N 0 0 527.581 5.418 50 5 KKBARN Cc1cc(-c2c(C)nc3c(OCc4ccc([N+](=O)[O-])cc4)cccn3c2=O)nn1-c1ccccc1Cl ZINC000035911319 554094582 /nfs/dbraw/zinc/09/45/82/554094582.db2.gz JSMFCVIWGQPMTJ-UHFFFAOYSA-N 0 0 501.930 5.305 50 5 KKBARN CCOCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000098015740 554101852 /nfs/dbraw/zinc/10/18/52/554101852.db2.gz SVOGGEVBQARPFX-UHFFFAOYSA-N 0 0 541.486 5.529 50 5 KKBARN CC(C)COc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000098015748 554102080 /nfs/dbraw/zinc/10/20/80/554102080.db2.gz SVIUJPDVLNBGDV-UHFFFAOYSA-N 0 0 525.487 6.148 50 5 KKBARN CC[C@@H](C)N(Cc1cccn1Cc1cccc(OC)c1)C(=O)CN(CCC(C)C)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000098017664 554109704 /nfs/dbraw/zinc/10/97/04/554109704.db2.gz MQBGXVXNBHTQEG-RUZDIDTESA-N 0 0 562.711 6.077 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)N1CCN(c2ccccc2F)CC1 ZINC000098021343 554118079 /nfs/dbraw/zinc/11/80/79/554118079.db2.gz ZQRWNTZTFFXNLM-MUUNZHRXSA-N 0 0 562.645 6.608 50 5 KKBARN C[C@H](CCc1ccccc1)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000098022842 554119540 /nfs/dbraw/zinc/11/95/40/554119540.db2.gz KSGHRRVXMADZOO-AYWVHJORSA-N 0 0 549.646 7.396 50 5 KKBARN O=C(CCN1CCOCC1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000098023307 554120909 /nfs/dbraw/zinc/12/09/09/554120909.db2.gz VPIIBIWCWXZQGZ-MHZLTWQESA-N 0 0 630.499 5.266 50 5 KKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2nc(-c3ccc(OCc4ccccc4F)cc3)cc(C(F)(F)F)c12 ZINC000098045691 554133292 /nfs/dbraw/zinc/13/32/92/554133292.db2.gz JCAREHAYPUXWAE-UHFFFAOYSA-N 0 0 522.458 7.041 50 5 KKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccc(Br)cc4Cl)o3)nc12 ZINC000098046135 554136163 /nfs/dbraw/zinc/13/61/63/554136163.db2.gz IDEIIQJKKYUKJK-UHFFFAOYSA-N 0 0 540.830 6.759 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cccc(COc6ccccc6Br)c5)nc34)c21 ZINC000098046250 554137311 /nfs/dbraw/zinc/13/73/11/554137311.db2.gz HXQOYBGWMNDZCG-UHFFFAOYSA-N 0 0 552.404 7.142 50 5 KKBARN Cc1c(C(=O)Nc2cc(C)cc(C)c2)sc2nc(SCc3cccc([N+](=O)[O-])c3)n(CCc3ccccc3)c(=O)c12 ZINC000098049133 554163236 /nfs/dbraw/zinc/16/32/36/554163236.db2.gz BAXWNQPFSMTWGM-UHFFFAOYSA-N 0 0 584.723 7.079 50 5 KKBARN CCOc1ccc([C@H]2[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000098049932 554170477 /nfs/dbraw/zinc/17/04/77/554170477.db2.gz YYMWWJMYHPCEGX-FCHUYYIVSA-N 0 0 526.332 5.053 50 5 KKBARN COc1ccc(Br)cc1[C@@H]1[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cccc(Cl)c1C ZINC000098049991 554170752 /nfs/dbraw/zinc/17/07/52/554170752.db2.gz KNZABRBTVXEQDG-YADHBBJMSA-N 0 0 570.783 5.080 50 5 KKBARN COc1ccc(Br)cc1[C@@H]1[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Br)c(C)c1 ZINC000098050031 554171326 /nfs/dbraw/zinc/17/13/26/554171326.db2.gz CIKCSRCSDVAMRD-YADHBBJMSA-N 0 0 615.234 5.190 50 5 KKBARN CCOC(=O)c1ccc(-n2c3nc(SCC(=O)Nc4ccc(OC)cc4OC)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000098050133 554172305 /nfs/dbraw/zinc/17/23/05/554172305.db2.gz AQNZPKAYHOJTNY-UHFFFAOYSA-N 0 0 631.761 6.542 50 5 KKBARN O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 ZINC000098050273 554173344 /nfs/dbraw/zinc/17/33/44/554173344.db2.gz GBHQIPOBEBHVDL-UHFFFAOYSA-N 0 0 536.426 5.268 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccccc2Cl)n1-c1ccc([N+](=O)[O-])cc1 ZINC000100022327 554182255 /nfs/dbraw/zinc/18/22/55/554182255.db2.gz WSECFVZNDIVQNE-LFYBBSHMSA-N 0 0 529.721 5.722 50 5 KKBARN O=C(COC(=O)c1ccc(-c2cccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000100044569 554193243 /nfs/dbraw/zinc/19/32/43/554193243.db2.gz KNOQTUAXRHAPSL-UHFFFAOYSA-N 0 0 568.494 5.249 50 5 KKBARN COc1ccc(-n2c(=O)c3ccc4c5ccc6c(=O)n(-c7ccc(OC)cc7)c(=O)c7ccc(c8ccc(c2=O)c3c48)c5c67)cc1 ZINC000100048872 554194111 /nfs/dbraw/zinc/19/41/11/554194111.db2.gz VZFVREBNFMQPSI-UHFFFAOYSA-N 0 0 602.602 5.959 50 5 KKBARN Cc1cc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)C=Cc4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)oc2c(C)c1 ZINC000100060139 554197878 /nfs/dbraw/zinc/19/78/78/554197878.db2.gz ZEDMSLHRRKDMOV-FMIVXFBMSA-N 0 0 573.030 7.460 50 5 KKBARN CCN(CC)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(Nc3ccc(Oc4ccccc4)cc3)c([N+](=O)[O-])c2)cc1 ZINC000100065598 554199835 /nfs/dbraw/zinc/19/98/35/554199835.db2.gz SFNYXLXROJYUFS-UHFFFAOYSA-N 0 0 541.564 7.137 50 5 KKBARN Cc1cccc(N2C(=O)/C(=C\c3ccc(Br)s3)S(=O)(=O)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000100145073 554230383 /nfs/dbraw/zinc/23/03/83/554230383.db2.gz LKSMAXAUZBUQJN-MUPHDSPYSA-N 0 0 519.398 5.229 50 5 KKBARN Cc1ccc(N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@@H]2C[C@H](C)N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3ccc(C)cc32)cc1 ZINC000100152309 554231970 /nfs/dbraw/zinc/23/19/70/554231970.db2.gz CWDBVXKWBFGBHL-YKYAZFJMSA-N 0 0 616.674 7.746 50 5 KKBARN Cc1ccc(N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@@H]2C[C@@H](C)N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3ccc(C)cc32)cc1 ZINC000100152308 554231994 /nfs/dbraw/zinc/23/19/94/554231994.db2.gz CWDBVXKWBFGBHL-RHTDYXTPSA-N 0 0 616.674 7.746 50 5 KKBARN COc1ccc(NC(=O)Cc2cccc(N(Cc3ccc(C)cc3)C(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000037280384 554233636 /nfs/dbraw/zinc/23/36/36/554233636.db2.gz VMEPKOJXEOYOFF-UHFFFAOYSA-N 0 0 509.562 5.940 50 5 KKBARN CCOC(=O)c1cc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(Cl)c(C(=O)OCC)c3)n2)ccc1Cl ZINC000100165174 554236411 /nfs/dbraw/zinc/23/64/11/554236411.db2.gz PEDTWMTXAQJKRV-UHFFFAOYSA-N 0 0 534.356 5.841 50 5 KKBARN COc1ccccc1-n1c(SCc2ccc(C(=O)NC3CC3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000037397665 554240068 /nfs/dbraw/zinc/24/00/68/554240068.db2.gz HVGINFKPUZRQSU-UHFFFAOYSA-N 0 0 501.568 5.036 50 5 KKBARN CCOc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000100230826 554256782 /nfs/dbraw/zinc/25/67/82/554256782.db2.gz KOEYODHKEHQRTH-WQRHYEAKSA-N 0 0 529.368 5.741 50 5 KKBARN C[C@H](CCc1ccccc1)Nc1cc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-] ZINC000100233268 554257609 /nfs/dbraw/zinc/25/76/09/554257609.db2.gz DWCFOMXOFALYAM-HXUWFJFHSA-N 0 0 537.458 5.753 50 5 KKBARN O=C1S/C(=C\c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000100236367 554258359 /nfs/dbraw/zinc/25/83/59/554258359.db2.gz OAFWIDMMEBIYQT-NHDPSOOVSA-N 0 0 545.451 6.551 50 5 KKBARN O=C1N/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C(=O)N1Cc1ccc(Br)cc1 ZINC000100248686 554261686 /nfs/dbraw/zinc/26/16/86/554261686.db2.gz HYQXKFBRVXBKIL-YBFXNURJSA-N 0 0 562.298 6.261 50 5 KKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)F)cc1)Nc1nccs1 ZINC000044088223 554301307 /nfs/dbraw/zinc/30/13/07/554301307.db2.gz TZZUKZPBIKMRNG-UHFFFAOYSA-N 0 0 503.512 5.236 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100325965 554310004 /nfs/dbraw/zinc/31/00/04/554310004.db2.gz FWEDLPKRGCZCBY-PLVCPGIGSA-N 0 0 557.522 6.881 50 5 KKBARN O=C(c1ccccc1Br)N1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1 ZINC000100326467 554310380 /nfs/dbraw/zinc/31/03/80/554310380.db2.gz RMKPFSKOTHXHRA-UHFFFAOYSA-N 0 0 539.474 5.556 50 5 KKBARN COc1cccc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1OCC(=O)Nc1ccc(C)cc1 ZINC000100329081 554310919 /nfs/dbraw/zinc/31/09/19/554310919.db2.gz FEPXTYTZKWIAQL-OEAKJJBVSA-N 0 0 533.562 5.166 50 5 KKBARN COc1cccc(-n2c3nc(SCC(=O)NCc4ccccc4)n4c5ccccc5nc4c3sc2=S)c1 ZINC000050861873 554328336 /nfs/dbraw/zinc/32/83/36/554328336.db2.gz PAJIPYQTPWGXLS-UHFFFAOYSA-N 0 0 543.699 6.034 50 5 KKBARN COc1cccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3C)c3nc4ccccc4n32)c1 ZINC000050861952 554328350 /nfs/dbraw/zinc/32/83/50/554328350.db2.gz BVRMQBDNLQSVKN-UHFFFAOYSA-N 0 0 543.699 6.665 50 5 KKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ncc(C(F)(F)F)cc1Cl ZINC000051103496 554329089 /nfs/dbraw/zinc/32/90/89/554329089.db2.gz TVCRQJBDJYILMJ-UHFFFAOYSA-N 0 0 537.907 5.740 50 5 KKBARN CC(C)Cc1nc2sc3c4nnc(SCC(=O)NC(c5ccccc5)c5ccccc5)n4cnc3c2c2c1CCC2 ZINC000053292136 554332385 /nfs/dbraw/zinc/33/23/85/554332385.db2.gz PDPQRAHWAWTNCX-UHFFFAOYSA-N 0 0 578.767 6.572 50 5 KKBARN COc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000100358608 554339431 /nfs/dbraw/zinc/33/94/31/554339431.db2.gz KGBYRBPPUKAQJM-LSHDLFTRSA-N 0 0 599.370 7.958 50 5 KKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccccc1Cl ZINC000100358915 554339823 /nfs/dbraw/zinc/33/98/23/554339823.db2.gz UYAYLJDUOVRDNL-ZVHZXABRSA-N 0 0 524.982 6.462 50 5 KKBARN COc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100363714 554348327 /nfs/dbraw/zinc/34/83/27/554348327.db2.gz KEDLLZSWWKREIL-LSHDLFTRSA-N 0 0 576.370 6.847 50 5 KKBARN COc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000100367848 554354201 /nfs/dbraw/zinc/35/42/01/554354201.db2.gz NVOYYICREMSRDL-FOKLQQMPSA-N 0 0 600.403 6.090 50 5 KKBARN COc1cccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccc(I)cc3c2=O)c1 ZINC000100369329 554355521 /nfs/dbraw/zinc/35/55/21/554355521.db2.gz CYRGJPITKAQQNN-KPKJPENVSA-N 0 0 525.302 5.078 50 5 KKBARN Cc1ccc2nc(-c3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)cc3)cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c2c1 ZINC000100395970 554369345 /nfs/dbraw/zinc/36/93/45/554369345.db2.gz PACCGPUMUMRRQJ-JWQCQUIFSA-N 0 0 575.577 5.614 50 5 KKBARN Cc1ccc2nc(-c3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3)cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000100396180 554369924 /nfs/dbraw/zinc/36/99/24/554369924.db2.gz MBYORINFZCMYBY-DQEYMECFSA-N 0 0 577.593 5.838 50 5 KKBARN Cc1cccc2c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)nc12 ZINC000100396605 554370509 /nfs/dbraw/zinc/37/05/09/554370509.db2.gz CAKJSNDGEAORDZ-UHFFFAOYSA-N 0 0 571.545 5.959 50 5 KKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cs3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000100477880 554401135 /nfs/dbraw/zinc/40/11/35/554401135.db2.gz OELNXZVKXHKYJA-LJAQVGFWSA-N 0 0 603.726 5.712 50 5 KKBARN COc1ccc([C@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1Br ZINC000059515031 554402003 /nfs/dbraw/zinc/40/20/03/554402003.db2.gz PEPWIGNJMMPUFF-VXKWHMMOSA-N 0 0 570.783 5.080 50 5 KKBARN Clc1c(Cl)c(Cl)c2c(c1Cl)c(Cl)c(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c12 ZINC000100482840 554402097 /nfs/dbraw/zinc/40/20/97/554402097.db2.gz AGUQSHNDMREDCR-UHFFFAOYSA-N 0 0 522.684 10.527 50 5 KKBARN CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3ccc4ccccc4c3)cc21 ZINC000059515111 554402492 /nfs/dbraw/zinc/40/24/92/554402492.db2.gz FIVMKWSHNDCMIL-UHFFFAOYSA-N 0 0 558.568 6.015 50 5 KKBARN O=[N+]([O-])c1cccc(/C=C2\CCC[C@H]3C2=NN(c2nc(-c4ccccc4)cs2)[C@@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000100490247 554402628 /nfs/dbraw/zinc/40/26/28/554402628.db2.gz XLNNSJNPQWTFHX-DNDKHNQPSA-N 0 0 537.601 7.428 50 5 KKBARN O=[N+]([O-])c1cccc(/C=C2\CCC[C@@H]3C2=NN(c2nc(-c4ccccc4)cs2)[C@@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000100490241 554402643 /nfs/dbraw/zinc/40/26/43/554402643.db2.gz XLNNSJNPQWTFHX-HKIZEAQVSA-N 0 0 537.601 7.428 50 5 KKBARN Cc1cc(N2C(=O)[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2cccc(Br)c2)ccc1Br ZINC000059523149 554404356 /nfs/dbraw/zinc/40/43/56/554404356.db2.gz WRCXULXDBPGGAV-LEWJYISDSA-N 0 0 585.208 5.181 50 5 KKBARN Cc1cc(N2C(=O)[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2cccc(Br)c2)ccc1Br ZINC000059523147 554404423 /nfs/dbraw/zinc/40/44/23/554404423.db2.gz WRCXULXDBPGGAV-NHCUHLMSSA-N 0 0 585.208 5.181 50 5 KKBARN COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000059595814 554408255 /nfs/dbraw/zinc/40/82/55/554408255.db2.gz OHYDGTAEXMZPIR-UHFFFAOYSA-N 0 0 557.934 5.418 50 5 KKBARN COc1cc(-c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000100521854 554409560 /nfs/dbraw/zinc/40/95/60/554409560.db2.gz LIFZZXUKJJXUIE-UHFFFAOYSA-N 0 0 570.558 5.550 50 5 biogenic KKBARN O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100540108 554412796 /nfs/dbraw/zinc/41/27/96/554412796.db2.gz IOQUGOVTEOMYNZ-UHFFFAOYSA-N 0 0 517.679 5.979 50 5 KKBARN COc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Br)cc1Cl ZINC000100563283 554418885 /nfs/dbraw/zinc/41/88/85/554418885.db2.gz DJRGVQFKCHXBHE-NDENLUEZSA-N 0 0 530.762 5.429 50 5 KKBARN COc1ccc(Br)c(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccccc2Cl)c1 ZINC000100567344 554420355 /nfs/dbraw/zinc/42/03/55/554420355.db2.gz GBMHHAMDCUJBCV-MTJSOVHGSA-N 0 0 530.762 5.429 50 5 KKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000100567449 554420359 /nfs/dbraw/zinc/42/03/59/554420359.db2.gz WDJDBPBXSCXLAG-OCKHKDLRSA-N 0 0 519.272 5.359 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(F)c(Cl)c2)cc1Br ZINC000100567562 554420672 /nfs/dbraw/zinc/42/06/72/554420672.db2.gz OGPJABZNQVYJEL-JMIUGGIZSA-N 0 0 548.752 5.568 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2cc(Cl)ccc2OC)cc1Br ZINC000100569581 554421257 /nfs/dbraw/zinc/42/12/57/554421257.db2.gz YKQDLGAJNAJMAO-JAIQZWGSSA-N 0 0 560.788 5.438 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2ccccc2[N+](=O)[O-])C(=O)Nc2cc(Cl)ccc2Cl)cc1[N+](=O)[O-] ZINC000100573639 554422514 /nfs/dbraw/zinc/42/25/14/554422514.db2.gz UCZQFFBIOCSAPU-ZDLGFXPLSA-N 0 0 531.308 5.228 50 5 KKBARN COc1ccc([C@@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1Br ZINC000100584764 554426389 /nfs/dbraw/zinc/42/63/89/554426389.db2.gz ABFRQPCDVATCFO-YADHBBJMSA-N 0 0 615.234 5.190 50 5 KKBARN COc1ccc(CN2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000059776053 554429355 /nfs/dbraw/zinc/42/93/55/554429355.db2.gz VBNFBBXERORXBS-JOCHJYFZSA-N 0 0 521.323 5.218 50 5 KKBARN COc1ccc(-c2nc3ccccc3c(Nc3cc(Oc4ccc(Cl)c(C)c4)cc([N+](=O)[O-])c3)n2)cc1OC ZINC000100651918 554437381 /nfs/dbraw/zinc/43/73/81/554437381.db2.gz AICYVLWAVKMFCS-UHFFFAOYSA-N 0 0 542.979 7.720 50 5 KKBARN O=[N+]([O-])c1cc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)ccc1Cl ZINC000100670853 554441267 /nfs/dbraw/zinc/44/12/67/554441267.db2.gz WDUVWKUENFIAEY-OZXSUGGESA-N 0 0 534.797 7.406 50 5 KKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000100684002 554448973 /nfs/dbraw/zinc/44/89/73/554448973.db2.gz HECQFDQZVLRLCQ-RSXGOPAZSA-N 0 0 579.248 7.515 50 5 KKBARN CC(C)OC(=O)c1c2ccc3ccc4cccnc4c3n2c(C(=O)c2ccc(Cl)cc2)c1C(=O)OC(C)C ZINC000100690893 554449921 /nfs/dbraw/zinc/44/99/21/554449921.db2.gz ZZFSABXPZVNMLH-UHFFFAOYSA-N 0 0 528.992 6.656 50 5 KKBARN CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1 ZINC000100693195 554450530 /nfs/dbraw/zinc/45/05/30/554450530.db2.gz ZYFPRCLTLBNQEG-UHFFFAOYSA-N 0 0 544.608 5.586 50 5 KKBARN COc1ccc(Nc2c(C(=O)N3CC(=O)Nc4ccccc43)cc([N+](=O)[O-])c(Nc3ccc(OC)cc3)c2[N+](=O)[O-])cc1 ZINC000100809076 554474703 /nfs/dbraw/zinc/47/47/03/554474703.db2.gz IIYKTZAOPUDVIQ-UHFFFAOYSA-N 0 0 584.545 5.606 50 5 KKBARN O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccccc4Cl)[C@H](c4ccccc4Cl)N23)c1 ZINC000100814431 554475817 /nfs/dbraw/zinc/47/58/17/554475817.db2.gz XVFHCKGPCPGKSI-SCPXBVHZSA-N 0 0 546.479 8.881 50 5 KKBARN O=[N+]([O-])c1ccc(C2=NN(c3nc4ccc(Cl)cc4c(-c4ccccc4)n3)[C@@H](c3ccccc3Cl)C2)cc1 ZINC000100814415 554475837 /nfs/dbraw/zinc/47/58/37/554475837.db2.gz KHULGWGRJNHAMB-HHHXNRCGSA-N 0 0 540.410 7.868 50 5 KKBARN O=[N+]([O-])c1cccc([C@H]2Oc3c(Br)cc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)c1 ZINC000100816575 554476778 /nfs/dbraw/zinc/47/67/78/554476778.db2.gz ZWRJAGWJJWZENT-RBBKRZOGSA-N 0 0 529.188 6.362 50 5 KKBARN CCOC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000100821478 554480694 /nfs/dbraw/zinc/48/06/94/554480694.db2.gz AZOUQNDFQHQXRC-DEOSSOPVSA-N 0 0 551.621 5.164 50 5 KKBARN O=C(C1=C2C(O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12)c1cccc([N+](=O)[O-])c1 ZINC000100837710 554484401 /nfs/dbraw/zinc/48/44/01/554484401.db2.gz UHWKOJZFHIODKF-YCAMKHIRSA-N 0 0 534.355 5.174 50 5 KKBARN O=C(c1cc2c(ccc3ccccc32)oc1=O)N(CCCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000100862616 554496164 /nfs/dbraw/zinc/49/61/64/554496164.db2.gz UOMBZTNSKTUXOY-UHFFFAOYSA-N 0 0 550.998 6.323 50 5 KKBARN CC(=O)N1CCc2c(sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2-c2nc3ccccc3s2)C1 ZINC000100870616 554498219 /nfs/dbraw/zinc/49/82/19/554498219.db2.gz PJWOVKLTHSZXKR-UHFFFAOYSA-N 0 0 534.644 6.305 50 5 KKBARN O=C1C(Nc2cccc(C(F)(F)F)c2)=C[C@H](c2ccc([N+](=O)[O-])cc2)N1c1cccc(C(F)(F)F)c1 ZINC000100879018 554506152 /nfs/dbraw/zinc/50/61/52/554506152.db2.gz ICHYRDRHEMHZHD-OAQYLSRUSA-N 0 0 507.390 6.716 50 5 KKBARN O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)Nc1cccc(C(F)(F)F)c1 ZINC000062587498 554507125 /nfs/dbraw/zinc/50/71/25/554507125.db2.gz NYILFPZFBAZILB-UHFFFAOYSA-N 0 0 507.497 5.054 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1-c1cccc2ccccc21 ZINC000100890685 554511957 /nfs/dbraw/zinc/51/19/57/554511957.db2.gz WDETXSVXCWDCEO-XNTDXEJSSA-N 0 0 545.336 6.222 50 5 KKBARN COCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000100894294 554513390 /nfs/dbraw/zinc/51/33/90/554513390.db2.gz WHBRWOFULZCWQL-QFIPXVFZSA-N 0 0 575.569 5.533 50 5 KKBARN COc1cc([C@H]2OC(c3cccc(Cl)c3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000064819745 554517665 /nfs/dbraw/zinc/51/76/65/554517665.db2.gz NERZITZVQMTXDN-HSZRJFAPSA-N 0 0 512.862 5.196 50 5 KKBARN Cc1ccccc1C(=O)CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)C1=O ZINC000100947538 554536020 /nfs/dbraw/zinc/53/60/20/554536020.db2.gz LWZWLCFLLROCCK-SSEXGKCCSA-N 0 0 561.598 5.426 50 5 KKBARN O=C(Nc1ccc(OCC(F)(F)C(F)F)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000100988869 554549378 /nfs/dbraw/zinc/54/93/78/554549378.db2.gz KVJBZVITOTZFLL-UHFFFAOYSA-N 0 0 536.394 5.287 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1-c1ccc2ccccc2c1 ZINC000100992389 554550273 /nfs/dbraw/zinc/55/02/73/554550273.db2.gz UZQGVQQLMARBMI-MDWZMJQESA-N 0 0 545.336 6.222 50 5 KKBARN O=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101017346 554560834 /nfs/dbraw/zinc/56/08/34/554560834.db2.gz DYKTXDVXONKTDM-FQEVSTJZSA-N 0 0 507.337 5.801 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000101076346 554577828 /nfs/dbraw/zinc/57/78/28/554577828.db2.gz VQGSKWNCKIQRPO-UBFVSLLYSA-N 0 0 594.805 6.322 50 5 KKBARN O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000101083341 554579750 /nfs/dbraw/zinc/57/97/50/554579750.db2.gz HKGDBULFFVNXHP-UHFFFAOYSA-N 0 0 581.857 5.328 50 5 KKBARN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101085959 554580495 /nfs/dbraw/zinc/58/04/95/554580495.db2.gz NZQQTDMGFSPRMD-IBGZPJMESA-N 0 0 586.855 5.509 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc(O)cc2)n1-c1ccc([N+](=O)[O-])cc1Cl ZINC000101087878 554580873 /nfs/dbraw/zinc/58/08/73/554580873.db2.gz QZGMOOZMXOEUIL-XCVCLJGOSA-N 0 0 545.720 5.428 50 5 KKBARN Cc1ccc(C(C)C)cc1CN1c2ccc(Br)cc2[C@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)C1=O ZINC000101091273 554582570 /nfs/dbraw/zinc/58/25/70/554582570.db2.gz FAQSBFYMTGRQFB-HHHXNRCGSA-N 0 0 537.410 5.797 50 5 KKBARN Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000101127735 554646234 /nfs/dbraw/zinc/64/62/34/554646234.db2.gz QJTICNCAZQDWIA-QUMGSSFMSA-N 0 0 542.979 5.019 50 5 KKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)(F)F)cc1)N1CCc2ccccc21 ZINC000101140166 554652731 /nfs/dbraw/zinc/65/27/31/554652731.db2.gz WUKIVPIMWQJHIS-UHFFFAOYSA-N 0 0 540.523 6.028 50 5 KKBARN O=C(NCc1ccccc1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(C1CCCCC1)c2=O ZINC000101179889 554666457 /nfs/dbraw/zinc/66/64/57/554666457.db2.gz CYEXYLFHNVAICY-UHFFFAOYSA-N 0 0 528.634 6.032 50 5 KKBARN CCCCCn1c(=O)c2ccc(C(=O)NCc3cccc(Cl)c3)cc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000101180006 554666683 /nfs/dbraw/zinc/66/66/83/554666683.db2.gz DFMKKHMFSSNTMC-UHFFFAOYSA-N 0 0 551.068 6.371 50 5 KKBARN O=c1c2sc(=S)n(CCc3ccccc3)c2nc(SCc2cccc([N+](=O)[O-])c2)n1C1CCCCC1 ZINC000101180289 554666876 /nfs/dbraw/zinc/66/68/76/554666876.db2.gz WKKDSWZEFUAGCE-UHFFFAOYSA-N 0 0 538.720 6.937 50 5 KKBARN O=C(C1=C2C(O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1ccc([N+](=O)[O-])cc1 ZINC000101249806 554694110 /nfs/dbraw/zinc/69/41/10/554694110.db2.gz ZKUCCZHPJRVQSP-KEZOAJOQSA-N 0 0 533.462 5.012 50 5 KKBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc(-c4ncc(-c5ccccc5)o4)cc3)nn2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101286640 554705996 /nfs/dbraw/zinc/70/59/96/554705996.db2.gz BVWFUCAVIKGOCL-HHHXNRCGSA-N 0 0 594.653 6.653 50 5 KKBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn2[C@H]1c1ccc(Br)cc1 ZINC000101288650 554706872 /nfs/dbraw/zinc/70/68/72/554706872.db2.gz JQTYERCYRLLBLK-IBGZPJMESA-N 0 0 530.404 5.093 50 5 KKBARN O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1cccc(C(F)(F)F)c1 ZINC000101337058 554734275 /nfs/dbraw/zinc/73/42/75/554734275.db2.gz LEDBOKOXPRJOOM-HXUWFJFHSA-N 0 0 532.862 5.263 50 5 KKBARN CCOc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000101356203 554740072 /nfs/dbraw/zinc/74/00/72/554740072.db2.gz VECHOGWKWZJNPK-UHFFFAOYSA-N 0 0 598.479 5.706 50 5 KKBARN O=C(c1ccc(/C=C2\Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000101372695 554744952 /nfs/dbraw/zinc/74/49/52/554744952.db2.gz UWZQMVRSEGLAKK-YQYKVWLJSA-N 0 0 594.668 6.376 50 5 KKBARN CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(S1)SC(c1ccccc1C)(c1ccccc1C)c1ccccc12 ZINC000101406750 554762020 /nfs/dbraw/zinc/76/20/20/554762020.db2.gz DGAYSWRVHOAXOV-HKBQPEDESA-N 0 0 551.693 7.517 50 5 KKBARN COc1ccc2[nH]c(=O)c(-c3c4oc5c(ccc(O)c5C)c4nc4c3c(=O)[nH]n4C3CCCCCCC3)cc2c1 ZINC000101407569 554762458 /nfs/dbraw/zinc/76/24/58/554762458.db2.gz VOONGZYYYMBOQW-UHFFFAOYSA-N 0 0 538.604 6.853 50 5 KKBARN O=c1[nH]n(C2CCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3cc4cc5c(cc4[nH]c3=O)OCCO5)c12 ZINC000101407828 554762744 /nfs/dbraw/zinc/76/27/44/554762744.db2.gz RYRIWEQYYHPZJK-UHFFFAOYSA-N 0 0 538.560 5.917 50 5 KKBARN O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@@]2=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000101416616 554765538 /nfs/dbraw/zinc/76/55/38/554765538.db2.gz BQFLMWZLAJFRCK-HUESYALOSA-N 0 0 584.629 5.023 50 5 KKBARN CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)cc1 ZINC000101619931 554808124 /nfs/dbraw/zinc/80/81/24/554808124.db2.gz TZZWHNOHAZJFLQ-UHFFFAOYSA-N 0 0 604.623 5.645 50 5 KKBARN O=C1[C@@H]2CCCC[C@@H]2C(=O)N1c1ccc(N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1 ZINC000101639632 554814077 /nfs/dbraw/zinc/81/40/77/554814077.db2.gz NAXGDXOCKFVDFO-HDICACEKSA-N 0 0 551.949 5.435 50 5 KKBARN COc1ccc(NC(=O)CCCCCn2c(=O)c3sccc3nc2SCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000101649487 554816202 /nfs/dbraw/zinc/81/62/02/554816202.db2.gz GFJYPWVRDNNCLO-UHFFFAOYSA-N 0 0 538.651 5.866 50 5 KKBARN CC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1cccc(Cl)c1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101658202 554820306 /nfs/dbraw/zinc/82/03/06/554820306.db2.gz DGGLTVLVCDUSHY-MUUNZHRXSA-N 0 0 563.441 6.679 50 5 KKBARN COc1ccc(OC)c(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000101670094 554823572 /nfs/dbraw/zinc/82/35/72/554823572.db2.gz JPSWEZZIEGDXBS-RCFASBGUSA-N 0 0 615.642 5.858 50 5 KKBARN COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000101673632 554827116 /nfs/dbraw/zinc/82/71/16/554827116.db2.gz KHCVIOANXKIKGD-WFPUBZAHSA-N 0 0 571.589 5.460 50 5 KKBARN CC(C)CN1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)C1=O ZINC000101840837 554843001 /nfs/dbraw/zinc/84/30/01/554843001.db2.gz JWLMPVDIUZDVOY-UHFFFAOYSA-N 0 0 595.475 6.050 50 5 KKBARN CC(C)N1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C1=O ZINC000101883360 554846230 /nfs/dbraw/zinc/84/62/30/554846230.db2.gz NVGNHAOTYTWRKO-UHFFFAOYSA-N 0 0 581.448 5.803 50 5 KKBARN Cc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(C[C@@H]3CCCO3)C(=O)c3ccc([N+](=O)[O-])cc3Cl)c(=O)c2c1 ZINC000102067107 554873355 /nfs/dbraw/zinc/87/33/55/554873355.db2.gz KZSFOWKOFGPYRR-VWLOTQADSA-N 0 0 604.059 5.513 50 5 KKBARN COc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4cccc(C)c4)cnn3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102120424 554883514 /nfs/dbraw/zinc/88/35/14/554883514.db2.gz TUKVJWINUGNZMR-SANMLTNESA-N 0 0 538.564 5.288 50 5 KKBARN COc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102120831 554883794 /nfs/dbraw/zinc/88/37/94/554883794.db2.gz MOXWZXLZAWRMOM-AREMUKBSSA-N 0 0 538.564 5.288 50 5 KKBARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(F)cc3)cnn2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102121049 554884128 /nfs/dbraw/zinc/88/41/28/554884128.db2.gz KFAINJULSZHWSI-RUZDIDTESA-N 0 0 542.527 5.119 50 5 KKBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccc(Cl)cc3Cl)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000102132440 554886607 /nfs/dbraw/zinc/88/66/07/554886607.db2.gz LVBCCHGGQFYKNQ-UHFFFAOYSA-N 0 0 560.438 6.454 50 5 KKBARN COc1cc(Cl)c(C)cc1NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000102132422 554886689 /nfs/dbraw/zinc/88/66/89/554886689.db2.gz WEHIZNKWRMKVBQ-UHFFFAOYSA-N 0 0 570.046 6.118 50 5 KKBARN CCOc1cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[C@H](C(C)(C)CC)C4)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000102156035 554889906 /nfs/dbraw/zinc/88/99/06/554889906.db2.gz GGTNJFFKTJXNLZ-MRDQGFSESA-N 0 0 580.663 7.726 50 5 KKBARN COc1ccc([C@H]2OC(c3cccc(Br)c3)=NN2C(C)=O)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000102182451 554893819 /nfs/dbraw/zinc/89/38/19/554893819.db2.gz DXWQAOVKPVSUFD-RUZDIDTESA-N 0 0 540.370 5.492 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1 ZINC000102402073 554920030 /nfs/dbraw/zinc/92/00/30/554920030.db2.gz ZRPOUYMHYFIOPZ-JGCGQSQUSA-N 0 0 561.667 7.257 50 5 KKBARN CCOC(=O)c1ccc(NC(=O)C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1 ZINC000102413893 554924416 /nfs/dbraw/zinc/92/44/16/554924416.db2.gz GLEYOSPHARCOSY-UHFFFAOYSA-N 0 0 597.580 5.869 50 5 KKBARN Cc1ccc(C2(c3ccc(C)cc3)S[C@]3(SC(C(=O)c4ccccc4)=NN3c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000102420226 554925396 /nfs/dbraw/zinc/92/53/96/554925396.db2.gz JXKLFEPEQYILKD-PSXMRANNSA-N 0 0 613.764 8.810 50 5 KKBARN CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)c1ccccc1C(c1ccc(C(C)(C)C)cc1)=NN2c1ccccc1 ZINC000102421932 554925413 /nfs/dbraw/zinc/92/54/13/554925413.db2.gz SALAEKHCSHNDJE-UUWRZZSWSA-N 0 0 605.720 7.405 50 5 KKBARN COC(=O)c1c2c(sc1-n1c(C)nc3c(c4nc5ccccc5nc4n3CCc3ccc(OC)c(OC)c3)c1=O)CCCC2 ZINC000102425629 554925794 /nfs/dbraw/zinc/92/57/94/554925794.db2.gz QZZPTQFRKPQTED-UHFFFAOYSA-N 0 0 609.708 5.579 50 5 KKBARN CCc1ccc(N=C2Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000102431397 554927089 /nfs/dbraw/zinc/92/70/89/554927089.db2.gz RCFNDUWZWRLRES-SSEXGKCCSA-N 0 0 553.626 7.447 50 5 KKBARN O=C(CSc1nnc2c3sc4nc(-c5ccccc5)c5c(c4c3ncn12)CCC5)N(c1ccccc1)c1ccccc1 ZINC000102432022 554927120 /nfs/dbraw/zinc/92/71/20/554927120.db2.gz OIDDJGFYRZDIDT-UHFFFAOYSA-N 0 0 584.730 7.500 50 5 KKBARN O=C(Nc1ccc(C2CCC(c3ccc(NC(=O)c4ccc(F)c([N+](=O)[O-])c4)cc3)CC2)cc1)c1ccc(F)c([N+](=O)[O-])c1 ZINC000102438085 554928995 /nfs/dbraw/zinc/92/89/95/554928995.db2.gz MXOPVZZZFFYMDM-UHFFFAOYSA-N 0 0 600.578 7.727 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1)N1c3ccccc3N=C(Nc3ccc(Cl)c([N+](=O)[O-])c3)C1=N2 ZINC000102447706 554930775 /nfs/dbraw/zinc/93/07/75/554930775.db2.gz LLIATTVXMIKBBP-MUUNZHRXSA-N 0 0 560.017 7.538 50 5 KKBARN O=[N+]([O-])c1ccc2nc(SCc3ccc(CSc4nc5ccc([N+](=O)[O-])cc5s4)cc3)sc2c1 ZINC000102448343 554930980 /nfs/dbraw/zinc/93/09/80/554930980.db2.gz HXVNIPWUHYDGPY-UHFFFAOYSA-N 0 0 526.646 7.307 50 5 KKBARN O=[N+]([O-])c1ccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccc(OC(F)F)cc4)[C@@H](c4ccc(OC(F)F)cc4)N23)cc1 ZINC000102451774 554932520 /nfs/dbraw/zinc/93/25/20/554932520.db2.gz AGKBGYGLVIJTDB-LIABPYSGSA-N 0 0 609.601 8.777 50 5 KKBARN CCOC(=O)C1CCN(CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1 ZINC000102466235 554935957 /nfs/dbraw/zinc/93/59/57/554935957.db2.gz CKIWPPMEEWBTAA-UHFFFAOYSA-N 0 0 581.713 6.316 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1-c1ccc([N+](=O)[O-])cc1Cl ZINC000102480588 554937013 /nfs/dbraw/zinc/93/70/13/554937013.db2.gz CUOAKPUVNVDKSN-XCVCLJGOSA-N 0 0 574.718 5.631 50 5 KKBARN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccccc1Cl)[C@]21C(=O)Nc2ccccc21 ZINC000102550412 554961265 /nfs/dbraw/zinc/96/12/65/554961265.db2.gz NWWPPZXHZYEGEJ-WFPUBZAHSA-N 0 0 590.035 6.494 50 5 KKBARN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102555174 554964003 /nfs/dbraw/zinc/96/40/03/554964003.db2.gz LEVZZQYMTBONFN-PFBJBMPXSA-N 0 0 569.957 5.519 50 5 KKBARN CC(c1ccccc1)(c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102577758 554971712 /nfs/dbraw/zinc/97/17/12/554971712.db2.gz BACUEXAYEZZPAL-UHFFFAOYSA-N 0 0 586.604 7.362 50 5 KKBARN O=C(NC(NC(=O)c1cccc2c1-c1ccccc1C2=O)c1cccc([N+](=O)[O-])c1)c1cccc2c1-c1ccccc1C2=O ZINC000102579981 554972003 /nfs/dbraw/zinc/97/20/03/554972003.db2.gz VPSOECIUDJIIGW-UHFFFAOYSA-N 0 0 579.568 5.876 50 5 KKBARN O=[N+]([O-])c1ccccc1SN[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl ZINC000102580406 554972179 /nfs/dbraw/zinc/97/21/79/554972179.db2.gz VURUKHBYKDGOFF-CYBMUJFWSA-N 0 0 530.684 5.637 50 5 KKBARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccc(Cl)cc1 ZINC000102646510 554992732 /nfs/dbraw/zinc/99/27/32/554992732.db2.gz SBJYTCGSPSXMOJ-GDJIYFAZSA-N 0 0 501.970 7.208 50 5 KKBARN Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)o1 ZINC000102650560 554995655 /nfs/dbraw/zinc/99/56/55/554995655.db2.gz RCFGZBBRXCIAIT-HKBQPEDESA-N 0 0 547.611 8.270 50 5 KKBARN O=c1/c(=C\c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000102660328 555000158 /nfs/dbraw/zinc/00/01/58/555000158.db2.gz QEFSHYHSPJJGHV-IVQFASICSA-N 0 0 620.618 6.067 50 5 KKBARN Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)[C@@]12C[C@H]3C[C@@H](C1)C[C@](n1nc([N+](=O)[O-])nc1Br)(C3)C2 ZINC000102661765 555000788 /nfs/dbraw/zinc/00/07/88/555000788.db2.gz TXTKSYWEIBDFEN-NDKKOABESA-N 0 0 623.339 6.051 50 5 KKBARN CCc1cccc(CC)c1NC(=O)c1c(N)c(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)sc1NCc1ccco1 ZINC000102671843 555002664 /nfs/dbraw/zinc/00/26/64/555002664.db2.gz QZPSFDAXOOYUGQ-DEOSSOPVSA-N 0 0 568.055 5.680 50 5 KKBARN Cc1cc(C)cc(-n2c(=O)c3ccc(C(=O)NC4CCCC4)cc3nc2SCc2ccc([N+](=O)[O-])cc2)c1 ZINC000102681609 555005756 /nfs/dbraw/zinc/00/57/56/555005756.db2.gz MWXOEBFXGBMUPA-UHFFFAOYSA-N 0 0 528.634 5.875 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102710033 555016067 /nfs/dbraw/zinc/01/60/67/555016067.db2.gz ACWZLUCEXNVHEH-ISJGIBHGSA-N 0 0 531.977 6.028 50 5 KKBARN O=C(CCCCCn1c(=O)c2sccc2nc1SCc1ccc([N+](=O)[O-])cc1)NCCc1ccccc1 ZINC000102739504 555028160 /nfs/dbraw/zinc/02/81/60/555028160.db2.gz GWIVBVBHNVVIIU-UHFFFAOYSA-N 0 0 536.679 5.578 50 5 KKBARN Oc1c2c(c(O)n1-c1ccc(Br)cc1)[C@H](c1c3ccccc3cc3ccccc31)N(c1ccccc1)O2 ZINC000102742063 555030836 /nfs/dbraw/zinc/03/08/36/555030836.db2.gz IVXWRWYERCRTMU-YTCPBCGMSA-N 0 0 549.424 6.807 50 5 KKBARN CC(C)(C)c1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(C(C)(C)C)c1O ZINC000102745898 555037964 /nfs/dbraw/zinc/03/79/64/555037964.db2.gz DIIJGUKJVOJOLH-RGSZASNESA-N 0 0 543.620 5.947 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1F ZINC000102754989 555046989 /nfs/dbraw/zinc/04/69/89/555046989.db2.gz NSKVQDNPYBRCIR-QHAWAJNXSA-N 0 0 502.285 5.092 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cc([N+](=O)[O-])ccc4Cl)[C@@H]3C2=O)cc1 ZINC000102762433 555053144 /nfs/dbraw/zinc/05/31/44/555053144.db2.gz FVWZUVLOVQAJFF-KMDXXIMOSA-N 0 0 507.930 5.088 50 5 KKBARN O=C(COC(=O)c1ccccc1SCC(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000102766025 555054930 /nfs/dbraw/zinc/05/49/30/555054930.db2.gz SPFCRUVBXLOOFQ-UHFFFAOYSA-N 0 0 529.368 5.128 50 5 KKBARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102794824 555071282 /nfs/dbraw/zinc/07/12/82/555071282.db2.gz LTBUDRMEDWGJDI-WRGVRERRSA-N 0 0 527.577 6.572 50 5 KKBARN Cc1ccc(N(S(=O)(=O)c2cccc(C(F)(F)F)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 ZINC000102822507 555077268 /nfs/dbraw/zinc/07/72/68/555077268.db2.gz GAFLKFADYZBRFA-UHFFFAOYSA-N 0 0 568.473 5.525 50 5 KKBARN Cc1ccc(Sc2ccc(C(C3C(=O)CC(C)(C)CC3=O)C3C(=O)CC(C)(C)CC3=O)cc2[N+](=O)[O-])cc1 ZINC000102899183 555138782 /nfs/dbraw/zinc/13/87/82/555138782.db2.gz JOIQDCOQJQJRKD-UHFFFAOYSA-N 0 0 535.662 6.287 50 5 KKBARN C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000102900480 555139970 /nfs/dbraw/zinc/13/99/70/555139970.db2.gz FPMDCDYIGNVTGG-AWEZNQCLSA-N 0 0 537.504 5.799 50 5 KKBARN O=c1/c(=C\c2ccccc2[N+](=O)[O-])sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)/C(=C/c2ccc(F)cc2)CCC1 ZINC000102901975 555140464 /nfs/dbraw/zinc/14/04/64/555140464.db2.gz FPHYAICONJDWSC-ZIHKIDLISA-N 0 0 541.579 5.669 50 5 KKBARN C[C@@H](NC(=O)COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc2c(c1)CCCC2 ZINC000102904951 555141219 /nfs/dbraw/zinc/14/12/19/555141219.db2.gz VNUUPQVDADXLOT-QGZVFWFLSA-N 0 0 535.984 5.414 50 5 KKBARN COc1ccc(Nc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl ZINC000102917058 555144175 /nfs/dbraw/zinc/14/41/75/555144175.db2.gz JEULMRUZMZHBDD-UHFFFAOYSA-N 0 0 537.981 6.032 50 5 KKBARN Cc1cc([N+](=O)[O-])ccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C1=C(N=2)/C(=C\c2ccc(Cl)cc2)CCC1 ZINC000102916709 555144190 /nfs/dbraw/zinc/14/41/90/555144190.db2.gz SPVJNZAKSVGKMB-PPIHBRFNSA-N 0 0 588.516 7.006 50 5 KKBARN Cc1nc(N2CCCCC2)sc1C(=O)c1ccc(SCc2cc(Cl)cc3c2OCOC3)c([N+](=O)[O-])c1 ZINC000102921510 555146976 /nfs/dbraw/zinc/14/69/76/555146976.db2.gz VTTROKBCCHGATO-UHFFFAOYSA-N 0 0 546.070 6.393 50 5 KKBARN Cc1ccc([C@@H]2C3C(=O)C[C@H](c4cccc([N+](=O)[O-])c4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000102927480 555152237 /nfs/dbraw/zinc/15/22/37/555152237.db2.gz PTPKKFCTHJXSIY-NLGDKJDOSA-N 0 0 529.596 7.767 50 5 KKBARN O=C(c1cc(-c2ccccc2)nc2ccccc21)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102928460 555154002 /nfs/dbraw/zinc/15/40/02/555154002.db2.gz HHMRITMBLAENFJ-PJSFBMALSA-N 0 0 609.642 8.155 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000102928587 555154205 /nfs/dbraw/zinc/15/42/05/555154205.db2.gz DMGUHELCQUBQIA-NJTFOPCHSA-N 0 0 551.643 7.229 50 5 KKBARN Cc1ccc(C(=O)Oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c3ccccc23)cc1 ZINC000102928918 555154840 /nfs/dbraw/zinc/15/48/40/555154840.db2.gz ZECTWTSZMVUWLV-UHFFFAOYSA-N 0 0 594.645 6.928 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c(=O)n1-c1sc2c(c1C(=O)OC)CCCC2 ZINC000102930293 555156785 /nfs/dbraw/zinc/15/67/85/555156785.db2.gz PKLKNIONVHWKIV-UHFFFAOYSA-N 0 0 604.519 6.869 50 5 KKBARN C[C@H](c1ccccc1)n1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NC(=O)/C=C\c1cccc([N+](=O)[O-])c1 ZINC000102932036 555159737 /nfs/dbraw/zinc/15/97/37/555159737.db2.gz FHRWEQUSBUPGBF-SHQVNNEXSA-N 0 0 603.660 6.587 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc([N+](=O)[O-])o1)N1c3ccccc3N=C(N3CCN(c4ccccc4)CC3)C1=N2 ZINC000102940069 555168515 /nfs/dbraw/zinc/16/85/15/555168515.db2.gz GJBLQVHEFCQPPK-SSEXGKCCSA-N 0 0 584.640 6.187 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C1CC1)C(c1ccccc1F)=N2 ZINC000102940545 555169397 /nfs/dbraw/zinc/16/93/97/555169397.db2.gz VTKLSZMLXPARBT-HUESYALOSA-N 0 0 585.580 6.105 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@](=Nc1ccccc1[N+](=O)[O-])(N1CCOCC1)N(C1CC1)C(c1ccccc1F)=N2 ZINC000102940555 555169497 /nfs/dbraw/zinc/16/94/97/555169497.db2.gz UBZUUCOOMSDWRF-WBCKFURZSA-N 0 0 585.580 6.105 50 5 KKBARN Cc1ccc(S(=O)(=O)N2CCN(Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5ccccc5)cn43)CC2)cc1 ZINC000102945202 555171691 /nfs/dbraw/zinc/17/16/91/555171691.db2.gz QZAXKPYELMHLEY-UHFFFAOYSA-N 0 0 567.671 5.391 50 5 KKBARN O=C(Nc1ccc(N2CCCN(Cc3cc([N+](=O)[O-])ccc3Cl)CC2)nc1)c1ccccc1C(F)(F)F ZINC000102948582 555172145 /nfs/dbraw/zinc/17/21/45/555172145.db2.gz QGHLDZYQJRPSTF-UHFFFAOYSA-N 0 0 533.938 5.627 50 5 KKBARN COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)cc1)Cc1cccc([N+](=O)[O-])c1 ZINC000102971620 555181840 /nfs/dbraw/zinc/18/18/40/555181840.db2.gz FNAUZBPXDVELGJ-UHFFFAOYSA-N 0 0 549.071 5.840 50 5 KKBARN O=[N+]([O-])c1cc(S(=O)(=O)N(c2ccc(Br)cc2)S(=O)(=O)c2ccc3ccccc3c2)ccc1Cl ZINC000102973626 555183548 /nfs/dbraw/zinc/18/35/48/555183548.db2.gz FMOLWTBDXRAMOO-UHFFFAOYSA-N 0 0 581.853 5.748 50 5 KKBARN COc1cc2c(cc1NC(=O)[C@H](C)N1CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC1)oc1ccccc12 ZINC000102987552 555191404 /nfs/dbraw/zinc/19/14/04/555191404.db2.gz FEUXSHLLGPZATO-INIZCTEOSA-N 0 0 542.514 5.671 50 5 KKBARN COC(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Cl)ccc2N2CCCC2)cc([N+](=O)[O-])c1 ZINC000102996314 555195917 /nfs/dbraw/zinc/19/59/17/555195917.db2.gz GSORDHCIMWCTIN-UHFFFAOYSA-N 0 0 593.445 5.342 50 5 KKBARN CCCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc2nc3ccccc3nc2cc1NC(=O)c1cc([N+](=O)[O-])ccc1OCCC ZINC000102996843 555196458 /nfs/dbraw/zinc/19/64/58/555196458.db2.gz GOKMFHKRKSAUOK-UHFFFAOYSA-N 0 0 624.610 6.682 50 5 KKBARN Cc1ccc(N2C(=O)c3ccccc3C(=CNc3cc([N+](=O)[O-])ccc3Nc3ccccc3)C2=O)c(C)c1 ZINC000103004001 555202329 /nfs/dbraw/zinc/20/23/29/555202329.db2.gz NEFBNHRJKRTXCL-BWAHOGKJSA-N 0 0 504.546 6.595 50 5 KKBARN O=C1c2ccccc2C(=CNc2cc([N+](=O)[O-])ccc2Nc2ccccc2)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000103004005 555202362 /nfs/dbraw/zinc/20/23/62/555202362.db2.gz CMCCTJDNWPTXBR-JJIBRWJFSA-N 0 0 544.489 6.997 50 5 KKBARN Cc1ccc(N2C(=O)c3ccccc3C(=CNNc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])C2=O)c(C)c1 ZINC000103004636 555202797 /nfs/dbraw/zinc/20/27/97/555202797.db2.gz QWLPUEUUPPTVHX-UQQQWYQISA-N 0 0 618.071 5.810 50 5 KKBARN O=C(NCCN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O)c1cc(-c2ccc(Cl)s2)nc2ccccc21 ZINC000103021743 555213170 /nfs/dbraw/zinc/21/31/70/555213170.db2.gz RDSBZXMZMCDLGH-XKZIYDEJSA-N 0 0 565.032 5.991 50 5 KKBARN Cc1ccc(C(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2C)Cc2ccccc2)cc1[N+](=O)[O-] ZINC000103022432 555213700 /nfs/dbraw/zinc/21/37/00/555213700.db2.gz OTUDHWZXBVRZQO-UHFFFAOYSA-N 0 0 539.636 5.976 50 5 KKBARN CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1 ZINC000103033762 555221400 /nfs/dbraw/zinc/22/14/00/555221400.db2.gz ZRGKAHPXLFHGIB-UHFFFAOYSA-N 0 0 528.999 5.449 50 5 KKBARN Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000103053644 555235254 /nfs/dbraw/zinc/23/52/54/555235254.db2.gz SHLZXOGPXDKJEI-UHFFFAOYSA-N 0 0 533.528 5.097 50 5 KKBARN Cc1ccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1C ZINC000103053735 555235359 /nfs/dbraw/zinc/23/53/59/555235359.db2.gz CGOXOUUGDAMURM-UHFFFAOYSA-N 0 0 552.834 5.462 50 5 KKBARN C[C@@H](OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000103056758 555237736 /nfs/dbraw/zinc/23/77/36/555237736.db2.gz TYIKMMCMWMWVIH-OAHLLOKOSA-N 0 0 528.439 6.123 50 5 KKBARN CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103064101 555244707 /nfs/dbraw/zinc/24/47/07/555244707.db2.gz XHLDPAKPLYCTLD-WOJGMQOQSA-N 0 0 541.583 5.867 50 5 KKBARN CN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000103073478 555253117 /nfs/dbraw/zinc/25/31/17/555253117.db2.gz QOYZFHXOJJYHIJ-QHCPKHFHSA-N 0 0 528.462 5.203 50 5 KKBARN CCC(C)(C)c1ccc(OCCCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)c(C(C)(C)CC)c1 ZINC000103077616 555256368 /nfs/dbraw/zinc/25/63/68/555256368.db2.gz YXRQQBXGTAZICU-UHFFFAOYSA-N 0 0 577.516 7.073 50 5 KKBARN C[C@H](OC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000103079810 555258308 /nfs/dbraw/zinc/25/83/08/555258308.db2.gz MGXXJKCYRCFGDD-XTFSCAMASA-N 0 0 551.555 5.933 50 5 KKBARN CN(C)S(=O)(=O)c1cccc(COC(=O)c2c3ccccc3nc3c2CCC/C3=C\c2cccc([N+](=O)[O-])c2)c1 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COc1ccc(C)cc1NC1=C(Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C(=O)N(c2ccc(F)cc2)C1=O ZINC000103405725 555392109 /nfs/dbraw/zinc/39/21/09/555392109.db2.gz VVZDNTYPQXQQAI-UHFFFAOYSA-N 0 0 598.612 6.292 50 5 KKBARN CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)C(=O)C[C@@H]1c1ccccc1F ZINC000103408802 555394674 /nfs/dbraw/zinc/39/46/74/555394674.db2.gz OPBIYLPHJRAWCX-MUUNZHRXSA-N 0 0 600.647 5.050 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(C(F)(F)F)cc1)NCc1ccco1 ZINC000103415682 555397440 /nfs/dbraw/zinc/39/74/40/555397440.db2.gz KKPHHGHERYBZIO-RUZDIDTESA-N 0 0 547.533 7.048 50 5 KKBARN COc1ccc(N2C(=O)C(Nc3ccc(F)cc3)=C(Sc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C2=O)cc1 ZINC000103424075 555404108 /nfs/dbraw/zinc/40/41/08/555404108.db2.gz CTXDIEGYFPNANQ-UHFFFAOYSA-N 0 0 584.585 5.984 50 5 KKBARN Cc1ccc(C(=O)N2CCN(Cc3c(-c4ccc(C)cc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn43)CC2)cc1 ZINC000103424770 555405138 /nfs/dbraw/zinc/40/51/38/555405138.db2.gz 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Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000103435162 555417697 /nfs/dbraw/zinc/41/76/97/555417697.db2.gz OVCDOBSAXMPOMC-UHFFFAOYSA-N 0 0 615.590 5.271 50 5 KKBARN Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN32)cc1 ZINC000103533401 555433751 /nfs/dbraw/zinc/43/37/51/555433751.db2.gz ZYXGEGNZIYMEEU-FVYOSNSJSA-N 0 0 555.590 5.885 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103546708 555441060 /nfs/dbraw/zinc/44/10/60/555441060.db2.gz IBCZGCCENCMFBC-NBJHOTSESA-N 0 0 576.008 6.104 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccccc2F)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103548331 555441969 /nfs/dbraw/zinc/44/19/69/555441969.db2.gz JGNJRRHOXRHTNS-KCIBBDPESA-N 0 0 559.553 5.590 50 5 KKBARN O=C(c1ccco1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103551381 555443688 /nfs/dbraw/zinc/44/36/88/555443688.db2.gz BPUCYKFKHMPCOM-MFUXGYHDSA-N 0 0 531.524 5.044 50 5 KKBARN O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)[C@@]3(S2)SC(c2ccccc2)(c2ccccc2)c2ccccc23)cc1 ZINC000103696122 555463630 /nfs/dbraw/zinc/46/36/30/555463630.db2.gz GKEPEEKZLXQXQO-XIFFEERXSA-N 0 0 557.700 8.359 50 5 KKBARN O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247310837 562881610 /nfs/dbraw/zinc/88/16/10/562881610.db2.gz IODFOBPZJQDETA-YGGCMVMVSA-N 0 0 559.553 5.590 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1 ZINC000104009066 571371045 /nfs/dbraw/zinc/37/10/45/571371045.db2.gz GEKDPSFYKQVZRU-IMQOFUTHSA-N 0 0 601.615 5.326 50 5 KKBARN CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2c3ccc4c(c3CC[C@@]21C)CC[C@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C4 ZINC000104131503 571374506 /nfs/dbraw/zinc/37/45/06/571374506.db2.gz FNAULHYKPTWGRS-IVINDEACSA-N 0 0 576.734 8.372 50 5 KKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 ZINC000104138869 571374738 /nfs/dbraw/zinc/37/47/38/571374738.db2.gz UPVKGOKZHABMRN-GMAHTHKFSA-N 0 0 533.209 7.081 50 5 KKBARN Cc1ccc(NC(=O)[C@H](OC(=O)C23C[C@@H]4C[C@H](C2)CC(c2ccc(C)c(C)c2)(C4)C3)c2ccccc2)c([N+](=O)[O-])c1 ZINC000104347984 571379349 /nfs/dbraw/zinc/37/93/49/571379349.db2.gz LJZDPRZUOQPXDA-GPWFNSNZSA-N 0 0 552.671 7.281 50 5 KKBARN CC(C)c1ccc2c(c1)CC[C@H]1[C@@]2(C)CCC[C@]1(C)CNc1ccc(N2C(=O)CCC2=O)cc1[N+](=O)[O-] ZINC000104798718 571386362 /nfs/dbraw/zinc/38/63/62/571386362.db2.gz CCWRBESCEBMFRT-XUEBXJBISA-N 0 0 503.643 6.494 50 5 biogenic KKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000105403796 571404683 /nfs/dbraw/zinc/40/46/83/571404683.db2.gz GTSSGDKGHZKVES-QRVIBDJDSA-N 0 0 559.427 7.116 50 5 KKBARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)C2=O)cc1Cl ZINC000105968882 571409602 /nfs/dbraw/zinc/40/96/02/571409602.db2.gz NSPLDQUNGJNKGU-ROTLSHHCSA-N 0 0 561.019 6.235 50 5 KKBARN CCOc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000105990073 571410056 /nfs/dbraw/zinc/41/00/56/571410056.db2.gz NYRYWQSYAOLPJN-MQSCRBSSSA-N 0 0 588.798 5.166 50 5 KKBARN CCn1c2ccccc2c2cc([P@](/C=C3/N(C)c4ccccc4C3(C)C)(=Nc3cc([N+](=O)[O-])ccc3C)N(C)C)ccc21 ZINC000108613250 571426488 /nfs/dbraw/zinc/42/64/88/571426488.db2.gz KDJUZEZZCIOQLZ-KERFFGAMSA-N 0 0 591.696 8.935 50 5 KKBARN CCN(CC)[P@@](/C=C1\N(C)c2ccccc2C1(C)C)(=NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)c1ccccc1n2CC ZINC000109937810 571430241 /nfs/dbraw/zinc/43/02/41/571430241.db2.gz OBIQUUKRGRFVJR-NPZLVNKUSA-N 0 0 633.733 8.915 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@@H]2C(=O)N1c1ccccc1 ZINC000136063452 571449196 /nfs/dbraw/zinc/44/91/96/571449196.db2.gz ZKZRMTNQMHPEDV-CCDWMCETSA-N 0 0 515.909 5.559 50 5 KKBARN COc1cc2c(cc1OCc1ccccc1)CCN=C2Cc1ccc(OCc2ccccc2)c(OC)c1[N+](=O)[O-] ZINC000136965652 571449951 /nfs/dbraw/zinc/44/99/51/571449951.db2.gz HEBHCXHOEHDBEG-UHFFFAOYSA-N 0 0 538.600 6.358 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4ccc(OC)c(OC)c4)CCC[C@@H]3[C@H]2c2ccc(OC)c(OC)c2)n1 ZINC000138355637 571451233 /nfs/dbraw/zinc/45/12/33/571451233.db2.gz PCAMQWSSCWUNDY-VQQOLKEMSA-N 0 0 575.622 5.282 50 5 KKBARN COc1ccc(Cn2c(=O)c3ccc4c5ccc6c(=O)n(Cc7ccc(OC)cc7)c(=O)c7ccc(c8ccc(c2=O)c3c48)c5c67)cc1 ZINC000150345513 571459880 /nfs/dbraw/zinc/45/98/80/571459880.db2.gz LQDAMBYDGRGJGA-UHFFFAOYSA-N 0 0 630.656 6.077 50 5 KKBARN O=C(N[C@H](Cc1ccccc1)c1ccccc1)c1nnn2c1sc1c(C(=O)N[C@@H](Cc3ccccc3)c3ccccc3)nnn1c1ccccc12 ZINC000150346803 571460704 /nfs/dbraw/zinc/46/07/04/571460704.db2.gz FNJRFRLEUWBXNU-MEKGRNQZSA-N 0 0 688.817 6.977 50 5 KKBARN Cc1c(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2cccc([N+](=O)[O-])c2)c2ccccc2n1Cc1ccccc1 ZINC000150347206 571460749 /nfs/dbraw/zinc/46/07/49/571460749.db2.gz MQOIGEAHACHKSH-BMRADRMJSA-N 0 0 638.465 7.380 50 5 KKBARN CC(C)c1cccc(C(C)C)c1-n1c(=O)c2ccc3c4c(Br)cc5c6c(ccc(c7c(Br)cc(c2c37)c1=O)c46)c(=O)n(-c1c(C(C)C)cccc1C(C)C)c5=O ZINC000150348668 571461213 /nfs/dbraw/zinc/46/12/13/571461213.db2.gz BUWSRJYGDPTMIY-UHFFFAOYSA-N 0 0 868.666 11.960 50 5 KKBARN O=c1c2ccc3c4ccc5c(=O)n(CCc6ccc(Cl)cc6)c(=O)c6ccc(c7ccc(c(=O)n1CCc1ccc(Cl)cc1)c2c37)c4c56 ZINC000150369157 571465565 /nfs/dbraw/zinc/46/55/65/571465565.db2.gz QSDATNMVYLQQKT-UHFFFAOYSA-N 0 0 667.548 7.755 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 ZINC000150376132 571466384 /nfs/dbraw/zinc/46/63/84/571466384.db2.gz HIXSWTDUCDIQOM-UPWSPCOFSA-N 0 0 786.557 5.419 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000150385338 571468775 /nfs/dbraw/zinc/46/87/75/571468775.db2.gz JBVYFZRNCQCCRQ-YVNNLAQVSA-N 0 0 624.296 7.488 50 5 KKBARN Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 ZINC000150387792 571470339 /nfs/dbraw/zinc/47/03/39/571470339.db2.gz KVHXCFQSEOPJAC-HHHXNRCGSA-N 0 0 637.747 5.945 50 5 KKBARN COc1cccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)c1OC ZINC000150387831 571470395 /nfs/dbraw/zinc/47/03/95/571470395.db2.gz IFJAAWXEZQOTRU-SANMLTNESA-N 0 0 683.772 5.654 50 5 KKBARN Cc1ccc(C(=O)N2C=CN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])[C@@H]2c2nccn2-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000150389117 571471562 /nfs/dbraw/zinc/47/15/62/571471562.db2.gz AOICIONDLZDRBG-VWLOTQADSA-N 0 0 632.477 7.167 50 5 KKBARN CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2C2CCCCC2)c(C(=O)OCC)c1C ZINC000150389880 571472091 /nfs/dbraw/zinc/47/20/91/571472091.db2.gz DFMMNDZSXGBPOI-UHFFFAOYSA-N 0 0 658.759 5.076 50 5 KKBARN CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2cccc(Cl)c2)c(C(=O)OCC)c1C ZINC000150389892 571472227 /nfs/dbraw/zinc/47/22/27/571472227.db2.gz FBRKENVJUZEUBN-UHFFFAOYSA-N 0 0 687.156 5.213 50 5 KKBARN CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2-c2cc(C)ccc2C)c(C(=O)OCC)c1C ZINC000150390241 571472553 /nfs/dbraw/zinc/47/25/53/571472553.db2.gz WMJVUGKYJYJVEZ-UHFFFAOYSA-N 0 0 694.792 5.485 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1-c1ccc(OCC)cc1)CCCCC2 ZINC000150390250 571472637 /nfs/dbraw/zinc/47/26/37/571472637.db2.gz SJPIVUHMTBAELV-UHFFFAOYSA-N 0 0 678.793 5.742 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3cccc(F)c3)n1-c1ccc([N+](=O)[O-])cc1)CCCCC2 ZINC000150391171 571473420 /nfs/dbraw/zinc/47/34/20/571473420.db2.gz LTZWSYCOVBWQLO-UHFFFAOYSA-N 0 0 652.730 5.483 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1-c1cccc(C)c1)CCC2 ZINC000150391101 571473428 /nfs/dbraw/zinc/47/34/28/571473428.db2.gz BVNDZBXVAUIKMU-GOSISDBHSA-N 0 0 634.740 5.260 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccccc3F)n1-c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000150391298 571473554 /nfs/dbraw/zinc/47/35/54/571473554.db2.gz AXFIOIPVLRJWIK-UHFFFAOYSA-N 0 0 638.703 5.092 50 5 KKBARN CCCCn1c(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)nnc1S[C@H](C)C(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC ZINC000150391324 571473579 /nfs/dbraw/zinc/47/35/79/571473579.db2.gz RCNCRFWQZDODIB-GOSISDBHSA-N 0 0 660.775 5.067 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1-c1ccc(F)cc1)CCC2 ZINC000150391429 571473683 /nfs/dbraw/zinc/47/36/83/571473683.db2.gz BNSLEHGLYXUKNR-MRXNPFEDSA-N 0 0 638.703 5.091 50 5 KKBARN CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C ZINC000150391438 571473716 /nfs/dbraw/zinc/47/37/16/571473716.db2.gz NLRDDJUPBFFTMO-KRWDZBQOSA-N 0 0 684.728 5.087 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1CCc1ccccc1)CCC2 ZINC000150391520 571473798 /nfs/dbraw/zinc/47/37/98/571473798.db2.gz DKMIIJNMCUUAQE-UHFFFAOYSA-N 0 0 648.767 5.125 50 5 KKBARN O=C(c1cc([N+](=O)[O-])c(N2CCCCC2)c([N+](=O)[O-])c1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000150398654 571477358 /nfs/dbraw/zinc/47/73/58/571477358.db2.gz FBJFRFJICVZTJC-GDLZYMKVSA-N 0 0 766.565 7.664 50 5 KKBARN O=C(c1cc([N+](=O)[O-])c(N2CCCCC2)c([N+](=O)[O-])c1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000150398650 571477363 /nfs/dbraw/zinc/47/73/63/571477363.db2.gz FBJFRFJICVZTJC-LJAQVGFWSA-N 0 0 766.565 7.664 50 5 KKBARN O=C1/C(=C\c2nc3ccc(I)cc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1 ZINC000150406626 571479874 /nfs/dbraw/zinc/47/98/74/571479874.db2.gz SDUFCHXTZFUPCQ-ULJHMMPZSA-N 0 0 626.410 5.986 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(Oc3ccc(C(=O)c4ccc([N+](=O)[O-])cc4)cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 ZINC000150409925 571482278 /nfs/dbraw/zinc/48/22/78/571482278.db2.gz SAPKEXKLLSLPJJ-UHFFFAOYSA-N 0 0 650.512 7.366 50 5 KKBARN O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(C2(c3ccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])cc3)c3ccccc3-c3ccccc32)cc1 ZINC000150410025 571482324 /nfs/dbraw/zinc/48/23/24/571482324.db2.gz RXTVXZYFXGOHSU-UHFFFAOYSA-N 0 0 720.737 7.402 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1CCc1ccccc1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 ZINC000150411134 571483691 /nfs/dbraw/zinc/48/36/91/571483691.db2.gz KPBQKVBSCJQEPF-NDEPHWFRSA-N 0 0 669.764 6.030 50 5 KKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2ccccc2)cc1 ZINC000150411479 571483784 /nfs/dbraw/zinc/48/37/84/571483784.db2.gz SVAJNYSEVAGJGK-NDEPHWFRSA-N 0 0 667.773 5.954 50 5 KKBARN Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)cc1 ZINC000150411588 571483895 /nfs/dbraw/zinc/48/38/95/571483895.db2.gz GLAUZBBRWOOLGV-MUUNZHRXSA-N 0 0 651.774 6.005 50 5 KKBARN CCn1c2ccccc2c2cc([P@@](/C=C3\N(C)c4ccccc4C3(C)C)(=NC(=O)c3ccc([N+](=O)[O-])cc3)N3CCOCC3)ccc21 ZINC000150420866 571487354 /nfs/dbraw/zinc/48/73/54/571487354.db2.gz JSWDPUZYEKFLDI-QRLBFKGLSA-N 0 0 647.716 7.906 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1c3ccccc3cc3ccccc31)N1c3ccccc3N=C(N3CCN(c4ccc(F)cc4)CC3)C1=N2 ZINC000150421843 571487801 /nfs/dbraw/zinc/48/78/01/571487801.db2.gz TZLZERQRGZKZIY-FAIXQHPJSA-N 0 0 667.792 9.132 50 5 KKBARN COc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150427369 571491601 /nfs/dbraw/zinc/49/16/01/571491601.db2.gz WOXRFKZVLSDKHG-HHHXNRCGSA-N 0 0 671.736 5.785 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N(C)C(c1cccs1)=N2 ZINC000150428921 571492428 /nfs/dbraw/zinc/49/24/28/571492428.db2.gz UGNMBWYWDTWIMQ-KXQOOQHDSA-N 0 0 626.477 6.257 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N(C)C(c1cccs1)=N2 ZINC000150428926 571492445 /nfs/dbraw/zinc/49/24/45/571492445.db2.gz UGNMBWYWDTWIMQ-LHEWISCISA-N 0 0 626.477 6.257 50 5 KKBARN O=c1/c(=C\c2ccc(-c3cc(Cl)c([N+](=O)[O-])cc3Cl)o2)sc2n1[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000150430117 571493138 /nfs/dbraw/zinc/49/31/38/571493138.db2.gz YKJFXEYIATXWRX-WLNFRNCRSA-N 0 0 634.928 7.447 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000150430776 571493329 /nfs/dbraw/zinc/49/33/29/571493329.db2.gz ZNSAWBHFCKVHES-UHFFFAOYSA-N 0 0 629.617 5.615 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@@H]2[C@H]1c1ccc(Br)cc1 ZINC000150431572 571493623 /nfs/dbraw/zinc/49/36/23/571493623.db2.gz OOCCWTBJFYDRNB-UQBOJQRSSA-N 0 0 629.736 8.210 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@H]2[C@H]1c1ccc(Br)cc1 ZINC000150431568 571493675 /nfs/dbraw/zinc/49/36/75/571493675.db2.gz OOCCWTBJFYDRNB-ZFEPTCRASA-N 0 0 629.736 8.210 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2cccc(Cl)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)C ZINC000150432119 571493804 /nfs/dbraw/zinc/49/38/04/571493804.db2.gz FZEFFRWPAPAGOU-UHFFFAOYSA-N 0 0 666.078 6.418 50 5 KKBARN O=C(N[C@@H](Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1)c1cc(Cl)cc(Cl)c1 ZINC000150434245 571494644 /nfs/dbraw/zinc/49/46/44/571494644.db2.gz XMPCNFXCLKFGLB-MHZLTWQESA-N 0 0 622.509 7.628 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@@H]1c1cccc(OC)c1OC ZINC000150434266 571494885 /nfs/dbraw/zinc/49/48/85/571494885.db2.gz JRSDLHVQEKGRLT-KUSDHMTMSA-N 0 0 651.697 5.429 50 5 KKBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000150436886 571496412 /nfs/dbraw/zinc/49/64/12/571496412.db2.gz AZARJFNQYOMLRF-IARZGTGTSA-N 0 0 644.434 5.636 50 5 KKBARN COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cc(Br)c(OCc6ccc([N+](=O)[O-])cc6)c(Br)c5)c(=O)n42)c2ccccc2CC3)c1 ZINC000150436908 571496444 /nfs/dbraw/zinc/49/64/44/571496444.db2.gz DHHIACLQAYFGJC-DBHVVYFFSA-N 0 0 759.476 7.340 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000150438974 571497239 /nfs/dbraw/zinc/49/72/39/571497239.db2.gz KTUZRTVMOQIDCS-CWJUKMOQSA-N 0 0 630.078 5.782 50 5 KKBARN CCOc1ccc2c(c1)C1=C(SC(C(=O)OC)=C(C(=O)OC)C13SC(C(=O)OC)=C(C(=O)OC)S3)C(C)(C)N2C(=O)c1cccc([N+](=O)[O-])c1C ZINC000150441315 571498413 /nfs/dbraw/zinc/49/84/13/571498413.db2.gz DEFGWJVUFCCHPW-UHFFFAOYSA-N 0 0 756.833 5.533 50 5 KKBARN O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cn2c(=O)c3cc4c(cc3nc2SCc2ccc([N+](=O)[O-])cc2)OCO4)cc1 ZINC000150444024 571499508 /nfs/dbraw/zinc/49/95/08/571499508.db2.gz KJDMWGCNCCCVOO-UHFFFAOYSA-N 0 0 624.631 5.033 50 5 KKBARN O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000150448895 571501707 /nfs/dbraw/zinc/50/17/07/571501707.db2.gz ZYWWWHFAYPPQST-BVBBBERJSA-N 0 0 672.119 7.394 50 5 KKBARN O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000150448886 571501857 /nfs/dbraw/zinc/50/18/57/571501857.db2.gz ZYWWWHFAYPPQST-PAYBSAACSA-N 0 0 672.119 7.394 50 5 KKBARN Cn1ncc(Cl)c1C(=O)Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000150449885 571502167 /nfs/dbraw/zinc/50/21/67/571502167.db2.gz DLKFXFHHWOSJMG-ARNLJNQMSA-N 0 0 652.845 5.015 50 5 KKBARN O=C1[C@H](N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000150453484 571503559 /nfs/dbraw/zinc/50/35/59/571503559.db2.gz DUTOCUBHOHBWPB-NHCUHLMSSA-N 0 0 629.623 6.343 50 5 KKBARN O=C(Oc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc12)c1ccc([N+](=O)[O-])cc1 ZINC000150457164 571504678 /nfs/dbraw/zinc/50/46/78/571504678.db2.gz OLBSXSTVRDFUMM-UHFFFAOYSA-N 0 0 676.457 6.674 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2cccc(C)c2C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)C ZINC000150462827 571506720 /nfs/dbraw/zinc/50/67/20/571506720.db2.gz LFNFXPWPPSOTIZ-UHFFFAOYSA-N 0 0 659.687 6.381 50 5 KKBARN CC1=CC(C)(C)N(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21 ZINC000150464116 571507691 /nfs/dbraw/zinc/50/76/91/571507691.db2.gz BLSXKDGOHJVPBO-UHFFFAOYSA-N 0 0 655.219 10.688 50 5 KKBARN CC1(C)Cc2c(sc3c2c2nnc(SCC(=O)c4ccc(Cl)cc4)n2c2nnc(SCC(=O)c4ccc(Cl)cc4)n23)CO1 ZINC000150467808 571508298 /nfs/dbraw/zinc/50/82/98/571508298.db2.gz XVWFXYHWNWOGAB-UHFFFAOYSA-N 0 0 669.641 7.095 50 5 KKBARN O=[N+]([O-])c1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000150476129 571510895 /nfs/dbraw/zinc/51/08/95/571510895.db2.gz GODJDOUCTGJHFT-UHFFFAOYSA-N 0 0 666.638 6.010 50 5 KKBARN COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1ccccc1 ZINC000150481661 571512809 /nfs/dbraw/zinc/51/28/09/571512809.db2.gz MKPRRHOJVBNNST-KOHOJCOXSA-N 0 0 727.580 6.419 50 5 KKBARN COc1ccc(OC)c(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)c1 ZINC000150482683 571513346 /nfs/dbraw/zinc/51/33/46/571513346.db2.gz BXYAQQXUEWXXEB-JLKMOJGBSA-N 0 0 652.685 5.446 50 5 KKBARN CC(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)cc1 ZINC000150484500 571514896 /nfs/dbraw/zinc/51/48/96/571514896.db2.gz XKOVEMANISARDC-OYBLHVSXSA-N 0 0 634.714 6.552 50 5 KKBARN O=C(Nc1cccc(S[C@H]2CC(=O)N(c3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)c1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000150484677 571515099 /nfs/dbraw/zinc/51/50/99/571515099.db2.gz RMXJTTOOCIOAGD-RXZPBKSNSA-N 0 0 719.175 7.874 50 5 KKBARN COc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)ccc1Br ZINC000150484795 571515245 /nfs/dbraw/zinc/51/52/45/571515245.db2.gz IVZFXLPEQIKWJN-VPHSIRQSSA-N 0 0 701.555 6.200 50 5 KKBARN COc1cccc(-c2csc(-n3ncc(C(=O)N4CCN(S(=O)(=O)c5ccc(Cl)c([N+](=O)[O-])c5)[C@@H](C)C4)c3C(C)C)n2)c1 ZINC000150496995 571518016 /nfs/dbraw/zinc/51/80/16/571518016.db2.gz MIBSUGSKCORJBK-SFHVURJKSA-N 0 0 645.163 5.225 50 5 KKBARN COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000150502488 571519029 /nfs/dbraw/zinc/51/90/29/571519029.db2.gz AOYVRUQHHCREIZ-PNQAETMRSA-N 0 0 772.577 6.327 50 5 KKBARN CC[C@@]1(C)Cc2c(sc3c2c2nnc(SCc4ccc5c(c4)OCO5)n2c2nnc(SCc4ccc5c(c4)OCO5)n23)CO1 ZINC000150544149 571520587 /nfs/dbraw/zinc/52/05/87/571520587.db2.gz ZFRFYDCMXZOQFY-PMERELPUSA-N 0 0 646.776 6.270 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000150566227 571521152 /nfs/dbraw/zinc/52/11/52/571521152.db2.gz MRRFUPGJFYRRNF-RGDUZTMSSA-N 0 0 626.094 5.213 50 5 KKBARN COC(=O)c1c2c(sc1N1C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@H]3C1=O)C[C@@H](C(C)(C)C)CC2 ZINC000150647295 571525301 /nfs/dbraw/zinc/52/53/01/571525301.db2.gz ZSYZZLHPWWHBHK-CGESLQSVSA-N 0 0 739.803 6.873 50 5 KKBARN CCOC(=O)c1ccc(NC(=O)c2ccc(OCCOc3ccc(C(C)(C)CC(C)(C)C)cc3)c(NC(=O)CC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000150647790 571525326 /nfs/dbraw/zinc/52/53/26/571525326.db2.gz NFVLKGCWSUXKNW-UHFFFAOYSA-N 0 0 723.823 8.407 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000150649910 571525396 /nfs/dbraw/zinc/52/53/96/571525396.db2.gz GZYIAZDEPOGTMP-UUYOSTAYSA-N 0 0 636.851 6.677 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(I)c1OCc1ccccc1F ZINC000150656091 571526758 /nfs/dbraw/zinc/52/67/58/571526758.db2.gz OTSWGEXAPSKEOH-UUYOSTAYSA-N 0 0 620.396 6.163 50 5 KKBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000150655962 571526800 /nfs/dbraw/zinc/52/68/00/571526800.db2.gz AZARJFNQYOMLRF-JCYYIGJDSA-N 0 0 644.434 5.636 50 5 KKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(I)c1OCc1ccccc1Cl ZINC000150656539 571526940 /nfs/dbraw/zinc/52/69/40/571526940.db2.gz ZLBRRDQOVNUSQK-QRVIBDJDSA-N 0 0 650.878 7.067 50 5 KKBARN COc1cccc(C2=NN(c3nc4ccccc4c(-c4ccc(C)cc4)n3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000170615247 571562070 /nfs/dbraw/zinc/56/20/70/571562070.db2.gz ZXRJLCLVPGSORQ-LJAQVGFWSA-N 0 0 515.573 6.878 50 5 KKBARN COc1ccc(C(=O)Nc2cc3nc4ccccc4nc3cc2NC(=O)c2ccc(OC)c(OC)c2)cc1OC ZINC000196425581 571564129 /nfs/dbraw/zinc/56/41/29/571564129.db2.gz OEHHAVTWWREPRG-UHFFFAOYSA-N 0 0 538.560 5.322 50 5 KKBARN O=C(Nc1cc2nc3ccccc3nc2cc1NC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000196425508 571564131 /nfs/dbraw/zinc/56/41/31/571564131.db2.gz GYPYNJMQGAGMMX-UHFFFAOYSA-N 0 0 576.248 6.813 50 5 KKBARN CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(Oc5ccc([N+](=O)[O-])cc5C(=O)c5ccccc5)c(O)cc4[C@@H]3CC[C@@]12C ZINC000215979247 571590498 /nfs/dbraw/zinc/59/04/98/571590498.db2.gz XZJHCOJNVJPBDL-YBQCXZLTSA-N 0 0 555.627 7.112 50 5 KKBARN O=[N+]([O-])c1ccccc1[C@H]1CC(c2ccccc2)=NN1c1nc2cc(Cl)ccc2c(-c2ccccc2)n1 ZINC000225497261 571866675 /nfs/dbraw/zinc/86/66/75/571866675.db2.gz DPAKUBRIZPCWMJ-HHHXNRCGSA-N 0 0 505.965 7.214 50 5 KKBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000227085728 572149626 /nfs/dbraw/zinc/14/96/26/572149626.db2.gz LOXKQPFLISBJHP-BFLUCZKCSA-N 0 0 590.386 5.276 50 5 KKBARN CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000227083830 572149653 /nfs/dbraw/zinc/14/96/53/572149653.db2.gz NYRYWQSYAOLPJN-QZNHQXDQSA-N 0 0 588.798 5.166 50 5 KKBARN O=C(c1ccccc1F)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229598274 572155311 /nfs/dbraw/zinc/15/53/11/572155311.db2.gz PQIBSHXKQSCGPU-CILKRHGOSA-N 0 0 559.553 5.590 50 5 KKBARN O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229641240 572158369 /nfs/dbraw/zinc/15/83/69/572158369.db2.gz OYDUHNVBJBYTNM-GYPIRZFJSA-N 0 0 620.459 6.339 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000229869390 572162997 /nfs/dbraw/zinc/16/29/97/572162997.db2.gz WHUILLXMHGBPRO-KWXIBIRDSA-N 0 0 650.463 5.176 50 5 KKBARN Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229867784 572163050 /nfs/dbraw/zinc/16/30/50/572163050.db2.gz UBLRONAYKDNJFH-YQQRZDPSSA-N 0 0 555.590 5.759 50 5 KKBARN CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229867262 572163304 /nfs/dbraw/zinc/16/33/04/572163304.db2.gz RPAXCEFFCPZUKA-CSSWAUQYSA-N 0 0 597.671 6.794 50 5 KKBARN O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229873064 572163655 /nfs/dbraw/zinc/16/36/55/572163655.db2.gz WSGLHCKEQPBWEB-CILKRHGOSA-N 0 0 576.008 6.104 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000229872937 572163845 /nfs/dbraw/zinc/16/38/45/572163845.db2.gz ZOBFGCHQGWUOAD-KWXIBIRDSA-N 0 0 606.012 5.067 50 5 KKBARN CCOc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 ZINC000229923810 572170249 /nfs/dbraw/zinc/17/02/49/572170249.db2.gz YAXQSZGROMJYRA-YTFSRNRJSA-N 0 0 528.348 5.351 50 5 KKBARN Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4cc(C)ccc4N32)cc1 ZINC000229933970 572171242 /nfs/dbraw/zinc/17/12/42/572171242.db2.gz XLAZJFUBGHRGIC-IMRGVNHMSA-N 0 0 583.644 6.458 50 5 KKBARN Cc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)c1 ZINC000229949323 572172952 /nfs/dbraw/zinc/17/29/52/572172952.db2.gz KEIOUNZRSOINTR-UPRLRBBYSA-N 0 0 549.539 5.174 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4cc(Cl)ccc4Cl)o3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000229948144 572173016 /nfs/dbraw/zinc/17/30/16/572173016.db2.gz UZEJOLNVKPMBNZ-ISJGIBHGSA-N 0 0 550.354 6.213 50 5 KKBARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OC(=O)c4ccccc4)cc3)[C@@H]2C1=O ZINC000229953214 572173590 /nfs/dbraw/zinc/17/35/90/572173590.db2.gz WUEIGWUXFIVMAO-UPRLRBBYSA-N 0 0 549.539 5.174 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)N2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229969807 572175471 /nfs/dbraw/zinc/17/54/71/572175471.db2.gz SBACVMWRUYNGQB-FVYOSNSJSA-N 0 0 585.572 5.305 50 5 KKBARN O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229989827 572177008 /nfs/dbraw/zinc/17/70/08/572177008.db2.gz YYPROOUPLMEMIX-CKPORNQBSA-N 0 0 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CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](C[N+](=O)[O-])c1ccc(N(C)C)cc1 ZINC000245328564 572235179 /nfs/dbraw/zinc/23/51/79/572235179.db2.gz VFILCUMPYXSAII-MTBZKRMPSA-N 0 0 550.721 8.218 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(-c5ccc([N+](=O)[O-])cc5)s4)[C@H]3C2=O)cc1 ZINC000245329147 572235586 /nfs/dbraw/zinc/23/55/86/572235586.db2.gz XSUMLPOZXOCJPB-JCYYIGJDSA-N 0 0 555.612 6.163 50 5 KKBARN COC(=O)c1c2c(sc1N1C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@H]3C1=O)C[C@H](C(C)(C)C)CC2 ZINC000245329495 572236010 /nfs/dbraw/zinc/23/60/10/572236010.db2.gz ZSYZZLHPWWHBHK-IAINETDOSA-N 0 0 739.803 6.873 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247297542 572241025 /nfs/dbraw/zinc/24/10/25/572241025.db2.gz CZIWASWPOFICDG-UPOHCCNUSA-N 0 0 576.008 6.230 50 5 KKBARN O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247290625 572241032 /nfs/dbraw/zinc/24/10/32/572241032.db2.gz ARFPDNHPVKDBPQ-NBJHOTSESA-N 0 0 541.563 5.451 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)N2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247347202 572241992 /nfs/dbraw/zinc/24/19/92/572241992.db2.gz UYWKKVIQGBEANC-UPOHCCNUSA-N 0 0 559.553 5.716 50 5 KKBARN O=C(c1ccc(Cl)cc1Cl)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247351898 572241998 /nfs/dbraw/zinc/24/19/98/572241998.db2.gz WJQJFOJOQAGKLP-YGGCMVMVSA-N 0 0 610.453 6.758 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN32)c1 ZINC000248125843 572254464 /nfs/dbraw/zinc/25/44/64/572254464.db2.gz HJDDQLIAYWPZHU-GGVMLGSCSA-N 0 0 571.589 5.585 50 5 KKBARN CCCCC[C@H](O)/C=C/[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)N[C@H](Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)OC 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CCOC(=O)C1=C(C)N=c2sc(=Cc3c4ccccc4cc4ccccc43)c(=O)n2[C@H]1c1cccc(OC)c1OCC ZINC000252676046 572279740 /nfs/dbraw/zinc/27/97/40/572279740.db2.gz VVBNXVNRDWDPIQ-PMERELPUSA-N 0 0 578.690 5.512 50 5 KKBARN CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1 ZINC000253375150 572282305 /nfs/dbraw/zinc/28/23/05/572282305.db2.gz OSKNEXCNOWJMKO-CPONHVLOSA-N 0 0 599.643 6.364 50 5 KKBARN C[C@H]1[C@H]2CC[C@@H]3[C@@H](C=C[C@@H]4C[C@H](OC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]34C)[C@H]2O[C@@]12CC[C@@H](C)CO2 ZINC000253387683 572282643 /nfs/dbraw/zinc/28/26/43/572282643.db2.gz ULNDHEVVJSRKCY-FGLQIDSDSA-N 0 0 509.643 6.317 50 5 KKBARN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)c2cccs2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000253487468 572290574 /nfs/dbraw/zinc/29/05/74/572290574.db2.gz KSFYBRZTBGDRCL-CILKRHGOSA-N 0 0 575.646 6.211 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N32)c1 ZINC000253488028 572291122 /nfs/dbraw/zinc/29/11/22/572291122.db2.gz VRNRUJWSUQUVEG-HXBWQCRLSA-N 0 0 599.643 6.158 50 5 KKBARN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2C3=CC=C4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@@]4(C)[C@@H]3CC[C@]12C ZINC000257347929 572321041 /nfs/dbraw/zinc/32/10/41/572321041.db2.gz ZLVWWOPHWGBVTH-OKOUNQLSSA-N 0 0 590.761 9.012 50 5 KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@]5(C)[C@H]3CC[C@@]21C ZINC000257349031 572321436 /nfs/dbraw/zinc/32/14/36/572321436.db2.gz KZIYWQYTGHYKMG-DDMDFVRFSA-N 0 0 551.768 8.373 50 5 KKBARN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000257349837 572321629 /nfs/dbraw/zinc/32/16/29/572321629.db2.gz RTBVNMRWICBSJN-ODLFWKRCSA-N 0 0 592.777 9.092 50 5 KKBARN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C[C@H]1CC3 ZINC000257349846 572321652 /nfs/dbraw/zinc/32/16/52/572321652.db2.gz RUGZTYHWADGHOS-PMIOZJPMSA-N 0 0 590.761 9.156 50 5 KKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45C[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@]5(C)[C@@H]3CC[C@@]21C ZINC000257356904 572322016 /nfs/dbraw/zinc/32/20/16/572322016.db2.gz KZIYWQYTGHYKMG-MNBWCKOUSA-N 0 0 551.768 8.373 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247349250 1069796725 /nfs/dbraw/zinc/79/67/25/1069796725.db2.gz VOJWIUIYLOAAIG-LUIYPFIDSA-N 0 0 610.453 6.883 50 5 KKBARN C[C@@H](COc1ccccc1)NC(=O)c1ccc(Oc2cc(Oc3cccc(Cl)c3)cc([N+](=O)[O-])c2)cc1 ZINC000022590301 1069802435 /nfs/dbraw/zinc/80/24/35/1069802435.db2.gz XPIAMKHQFKHDRR-IBGZPJMESA-N 0 0 518.953 7.030 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc(-c3ccc(I)cc3)[nH]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002839590 1069824286 /nfs/dbraw/zinc/82/42/86/1069824286.db2.gz ZFKHSFYEWFKLHR-UHFFFAOYSA-N 0 0 512.263 5.832 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000002987476 1069845295 /nfs/dbraw/zinc/84/52/95/1069845295.db2.gz WMIBIVNOKDZFDM-FQWZWQHVSA-N 0 0 595.633 5.128 50 5 KKBARN CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c2)c(C(C)(C)CC)c1 ZINC000102895664 1070929877 /nfs/dbraw/zinc/92/98/77/1070929877.db2.gz ZNCDZFYBOOQEKY-UHFFFAOYSA-N 0 0 566.098 7.893 50 5 KKBARN CCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)/C=C\c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000102928579 1070963579 /nfs/dbraw/zinc/96/35/79/1070963579.db2.gz DMGUHELCQUBQIA-QEEPKXGYSA-N 0 0 551.643 7.229 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000097983830 1071163319 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O=C(c1cccc(Cl)c1)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000033721050 1071202007 /nfs/dbraw/zinc/20/20/07/1071202007.db2.gz KOSDZVKENJHQKY-XCZFDUNHSA-N 0 0 516.941 6.593 50 5 KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257346697 1071235298 /nfs/dbraw/zinc/23/52/98/1071235298.db2.gz MHKATTFAVWBPBV-WEJCSWMZSA-N 0 0 578.750 8.990 50 5 KKBARN Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C\C(=O)O[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000103055258 1071329713 /nfs/dbraw/zinc/32/97/13/1071329713.db2.gz NCYCKADOPYYDJV-QQBNSCQMSA-N 0 0 537.787 5.692 50 5 KKBARN CN(C)S(=O)(=O)c1cccc(COC(=O)c2c3ccccc3nc3c2CCC/C3=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000103083557 1071332853 /nfs/dbraw/zinc/33/28/53/1071332853.db2.gz QNSVEMOGSPQXAG-JWGURIENSA-N 0 0 557.628 5.627 50 5 KKBARN O=[N+]([O-])c1ccccc1C1=Nc2ccc(Br)cc2C(c2ccccc2[N+](=O)[O-])=Nc2ccc(Br)cc21 ZINC000103988354 1071338808 /nfs/dbraw/zinc/33/88/08/1071338808.db2.gz XCMTZKMNMIQWFM-UHFFFAOYSA-N 0 0 606.230 7.680 50 5 KKBARN CCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1c(C)onc1-c1c(F)cccc1Cl ZINC000008591399 1071342481 /nfs/dbraw/zinc/34/24/81/1071342481.db2.gz SJBIVUCLUBIECH-UHFFFAOYSA-N 0 0 578.000 5.123 50 5 KKBARN CCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000254701949 1072871128 /nfs/dbraw/zinc/87/11/28/1072871128.db2.gz ZHVIDOXQIZAEJO-UHFFFAOYSA-N 0 0 520.589 5.034 50 5 KKBARN CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(OC)cc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000408720559 1072915150 /nfs/dbraw/zinc/91/51/50/1072915150.db2.gz UMPPQJPQBVNXRY-OREYSHIXSA-N 0 0 522.557 5.319 50 5 KKBARN COc1cc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000000647613 551508881 /nfs/dbraw/zinc/50/88/81/551508881.db2.gz YPYCIOOKWYCBEY-HZPDHXFCSA-N 0 0 574.741 6.128 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 ZINC000000712305 551533349 /nfs/dbraw/zinc/53/33/49/551533349.db2.gz NPAORZXSLKMKDM-MEYXOBLXSA-N 0 0 572.847 6.329 50 5 KKBARN COc1cc(NC(=O)c2nn3c(nc(-c4ccccc4)cc3C(F)(F)F)c2Br)cc([N+](=O)[O-])c1 ZINC000000825589 551544811 /nfs/dbraw/zinc/54/48/11/551544811.db2.gz DTEVNLRAAXQSPQ-UHFFFAOYSA-N 0 0 536.264 5.347 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 ZINC000000827092 551545517 /nfs/dbraw/zinc/54/55/17/551545517.db2.gz YJUAILJOVKNYEP-UHFFFAOYSA-N 0 0 509.400 5.961 50 5 KKBARN COc1cc(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)cc([N+](=O)[O-])c1 ZINC000000845221 551548296 /nfs/dbraw/zinc/54/82/96/551548296.db2.gz VPRDTRBNADXSJY-UHFFFAOYSA-N 0 0 536.264 5.347 50 5 KKBARN Cc1c(-c2ccc([C@H]3C(C(=O)Nc4ccccc4)=C(C)Nc4nc5ccccc5n43)o2)cccc1[N+](=O)[O-] ZINC000001068705 551602612 /nfs/dbraw/zinc/60/26/12/551602612.db2.gz PQTFXGQUXPTZFN-MHZLTWQESA-N 0 0 505.534 6.441 50 5 KKBARN O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccc(F)cc1 ZINC000001123004 551613501 /nfs/dbraw/zinc/61/35/01/551613501.db2.gz CKFBRWFZYGDQEJ-OAQYLSRUSA-N 0 0 509.287 5.348 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3cccs3)N4)cc([N+](=O)[O-])c2)c1 ZINC000001309760 551639588 /nfs/dbraw/zinc/63/95/88/551639588.db2.gz IUUDJLOPKKTQAY-BWKNWUBXSA-N 0 0 585.608 7.990 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 ZINC000001317390 551640758 /nfs/dbraw/zinc/64/07/58/551640758.db2.gz SSLADMRIBCDDLP-GHTZIAJQSA-N 0 0 529.500 6.558 50 5 KKBARN Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)N4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)c1 ZINC000001316290 551640773 /nfs/dbraw/zinc/64/07/73/551640773.db2.gz QJTICNCAZQDWIA-BKKFENPESA-N 0 0 542.979 5.019 50 5 KKBARN COc1cc(C(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2-c2ccccc2)cc(OC)c1OC ZINC000001447500 551674319 /nfs/dbraw/zinc/67/43/19/551674319.db2.gz NYCQWWRGRPOXEQ-UHFFFAOYSA-N 0 0 521.551 5.485 50 5 KKBARN O=C(Oc1ccc2c(=O)c(-c3cccc4ccccc43)c(C(F)(F)F)oc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000001748219 551692479 /nfs/dbraw/zinc/69/24/79/551692479.db2.gz VCKWCHXHEUQTEH-UHFFFAOYSA-N 0 0 539.849 7.413 50 5 KKBARN O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=N/C1=C\c1ccc(OCc2ccccc2)cc1OCc1ccccc1 ZINC000001795444 551702382 /nfs/dbraw/zinc/70/23/82/551702382.db2.gz RTISKHLGWKIKDI-DICXZTSXSA-N 0 0 540.959 6.751 50 5 KKBARN COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccc(Cl)cc2)cc1 ZINC000001849001 551715119 /nfs/dbraw/zinc/71/51/19/551715119.db2.gz GBSUGDHCSMCDMX-GDLZYMKVSA-N 0 0 590.043 7.546 50 5 KKBARN COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc(Cl)cc2)cc1 ZINC000001848998 551715150 /nfs/dbraw/zinc/71/51/50/551715150.db2.gz GBSUGDHCSMCDMX-LJAQVGFWSA-N 0 0 590.043 7.546 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3N=C(Nc3ccc(Cl)c(Cl)c3)C1=N2 ZINC000001852796 551715756 /nfs/dbraw/zinc/71/57/56/551715756.db2.gz MGGNQSSRAYCWBD-MUUNZHRXSA-N 0 0 594.462 8.191 50 5 KKBARN CC1(C)Cc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCc4ccc([N+](=O)[O-])cc4)n23)CO1 ZINC000001860957 551717155 /nfs/dbraw/zinc/71/71/55/551717155.db2.gz CBBRERKSGIDSCG-UHFFFAOYSA-N 0 0 554.053 5.800 50 5 KKBARN Cc1cc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc([N+](=O)[O-])c(C)c4)cc3)cc2)ccc1[N+](=O)[O-] ZINC000001863948 551717541 /nfs/dbraw/zinc/71/75/41/551717541.db2.gz BBPJLAMFJQDKNH-UHFFFAOYSA-N 0 0 576.539 5.391 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cnn4c3N[C@H](c3cccs3)C[C@@H]4C(F)(F)F)cc([N+](=O)[O-])c2)cc1 ZINC000001867701 551718387 /nfs/dbraw/zinc/71/83/87/551718387.db2.gz AEIBMPISDLXFEC-JTHBVZDNSA-N 0 0 573.553 6.956 50 5 KKBARN CC1(C)Cc2c3c(nc(-c4ccccc4)c2CO1)sc1c3ncnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000001868603 551718796 /nfs/dbraw/zinc/71/87/96/551718796.db2.gz MLCMZPIDOVGUEL-UHFFFAOYSA-N 0 0 514.632 6.958 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3ccc(C)cc3C)C1=N2 ZINC000001874139 551721180 /nfs/dbraw/zinc/72/11/80/551721180.db2.gz BDDQCWPLLWNVNF-PMERELPUSA-N 0 0 553.626 7.501 50 5 KKBARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000001885422 551725439 /nfs/dbraw/zinc/72/54/39/551725439.db2.gz PXYSLKZLVKDHQE-YTCPBCGMSA-N 0 0 579.565 5.264 50 5 KKBARN O=C(Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000001948840 551735108 /nfs/dbraw/zinc/73/51/08/551735108.db2.gz OIOAGDMAGLZRJC-UHFFFAOYSA-N 0 0 554.127 6.567 50 5 KKBARN Cc1ccc(Nc2cc3c(=O)n(-c4ccccc4)c(=O)c4ccc5c(=O)n(-c6ccccc6)c(=O)c2c5c43)cc1 ZINC000002054946 551739375 /nfs/dbraw/zinc/73/93/75/551739375.db2.gz KSYWOGRDIYHEKR-UHFFFAOYSA-N 0 0 523.548 5.096 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000002059492 551741283 /nfs/dbraw/zinc/74/12/83/551741283.db2.gz ALXZBRSOICMMOM-RWTNITNYSA-N 0 0 584.437 5.273 50 5 KKBARN O=C(COC(=O)c1ccccc1N1C(=O)c2c(c(Cl)c(Cl)c(Cl)c2Cl)C1=O)c1cccc([N+](=O)[O-])c1 ZINC000002068024 551745824 /nfs/dbraw/zinc/74/58/24/551745824.db2.gz HAKBDKSZWPRJFN-UHFFFAOYSA-N 0 0 568.152 6.049 50 5 KKBARN COc1cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000002084833 551754673 /nfs/dbraw/zinc/75/46/73/551754673.db2.gz AQQVOZJSCDHCPG-NHDPSOOVSA-N 0 0 537.366 5.906 50 5 KKBARN O=C1OC(c2cc([N+](=O)[O-])ccc2Cl)=N/C1=C\c1ccccc1OCc1ccccc1Br ZINC000002084951 551754918 /nfs/dbraw/zinc/75/49/18/551754918.db2.gz FZOXPSLYOLERMX-JAIQZWGSSA-N 0 0 513.731 5.934 50 5 KKBARN Cc1c(OC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)ccc2c3ccccc3c(=O)oc12 ZINC000002149902 551777944 /nfs/dbraw/zinc/77/79/44/551777944.db2.gz ZLLUWHMOKBDXQA-DEOSSOPVSA-N 0 0 512.562 5.777 50 5 biogenic KKBARN O=C(c1ccc(C(F)(F)F)cc1)N(c1ccccc1)n1c(-c2cccc([N+](=O)[O-])c2)csc1=S ZINC000002151125 551778363 /nfs/dbraw/zinc/77/83/63/551778363.db2.gz KQXOJGAMCUUMPA-UHFFFAOYSA-N 0 0 501.511 6.983 50 5 KKBARN CCCc1ccc(-c2ccc(C(=O)Oc3c(Br)cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 ZINC000002162791 551781099 /nfs/dbraw/zinc/78/10/99/551781099.db2.gz JNBVKQIXEZRQCB-UHFFFAOYSA-N 0 0 508.290 7.215 50 5 KKBARN O=C(c1ccc(Br)cc1)[C@H]1c2c(c3ccccc3c3ccccc23)[C@H]1C(=O)c1ccc(Br)cc1 ZINC000002187114 551787980 /nfs/dbraw/zinc/78/79/80/551787980.db2.gz DABVNRMEJAGBMV-HNRBIFIRSA-N 0 0 570.280 8.465 50 5 KKBARN Fc1ccc2c3c(oc4c3c3ccc(F)cc3sc3ccc(F)cc43)c3cc(F)ccc3sc2c1 ZINC000002187499 551788012 /nfs/dbraw/zinc/78/80/12/551788012.db2.gz SQEMWNWWDNTXBO-UHFFFAOYSA-N 0 0 504.529 10.003 50 5 KKBARN COc1ccccc1Cn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002213784 551794592 /nfs/dbraw/zinc/79/45/92/551794592.db2.gz WDXZEFSHIBKHIV-UHFFFAOYSA-N 0 0 512.367 5.103 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000002237930 551798616 /nfs/dbraw/zinc/79/86/16/551798616.db2.gz ZPZXYSMSIUIMEH-YNMQQHPQSA-N 0 0 539.056 5.758 50 5 KKBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2Cl)c3=O)cc1 ZINC000002245802 551799730 /nfs/dbraw/zinc/79/97/30/551799730.db2.gz FIFBAWGXFNABPT-UHFFFAOYSA-N 0 0 509.997 5.556 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccccc2Cl)c(=O)n1Cc1ccccc1Cl ZINC000002246737 551800054 /nfs/dbraw/zinc/80/00/54/551800054.db2.gz WZPVMDOEVPWSTK-UHFFFAOYSA-N 0 0 500.389 6.006 50 5 KKBARN O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)=N2 ZINC000002253190 551801959 /nfs/dbraw/zinc/80/19/59/551801959.db2.gz MJBYQPQLTYHPTN-MFIPAATESA-N 0 0 533.375 6.201 50 5 KKBARN COc1ccc(-n2c3ncn(Cc4ccccc4Cl)c(=O)c3c3nc4ccccc4nc32)cc1Cl ZINC000002254310 551802494 /nfs/dbraw/zinc/80/24/94/551802494.db2.gz IXRAJAJNSRRPTI-UHFFFAOYSA-N 0 0 502.361 5.647 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3ccc(C)cc3)C1=N2 ZINC000002302803 551808460 /nfs/dbraw/zinc/80/84/60/551808460.db2.gz UZMDVVAGDAXBRX-LJAQVGFWSA-N 0 0 539.599 7.193 50 5 KKBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(C)cc2)c3=O)cc1OC ZINC000002251745 552083209 /nfs/dbraw/zinc/08/32/09/552083209.db2.gz WQOPIXPULJPROQ-UHFFFAOYSA-N 0 0 519.605 5.219 50 5 KKBARN CCOC(=O)c1c2nc3ccccc3nc2n(Cc2ccccc2)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000002280895 552086937 /nfs/dbraw/zinc/08/69/37/552086937.db2.gz FGKCEQYCSRVBAQ-FOCLMDBBSA-N 0 0 521.533 5.370 50 5 KKBARN Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c2c1 ZINC000002321991 552094389 /nfs/dbraw/zinc/09/43/89/552094389.db2.gz FWTHSEKFVSWXEC-UHFFFAOYSA-N 0 0 505.324 5.921 50 5 KKBARN COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccc(C)cc32)cc1[N+](=O)[O-] ZINC000002388887 552108547 /nfs/dbraw/zinc/10/85/47/552108547.db2.gz QWRKUWAOFBARPE-UHFFFAOYSA-N 0 0 535.350 5.929 50 5 KKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)c(C)c2)c1=O ZINC000002411695 552113780 /nfs/dbraw/zinc/11/37/80/552113780.db2.gz AQIAICXPKALPSO-UHFFFAOYSA-N 0 0 504.432 6.243 50 5 KKBARN COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3c(C)cccc23)cc1[N+](=O)[O-] ZINC000002577066 552130546 /nfs/dbraw/zinc/13/05/46/552130546.db2.gz SHDYEQBHGSIQOO-UHFFFAOYSA-N 0 0 535.350 5.929 50 5 KKBARN O=C(COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N[C@@H]1CCCc2ccccc21 ZINC000002637801 552141561 /nfs/dbraw/zinc/14/15/61/552141561.db2.gz ZTIABFYOFXBAJF-HXUWFJFHSA-N 0 0 530.524 6.115 50 5 KKBARN O=C1/C(=C\c2ccc(Cl)cc2Cl)N=C(SCc2ccc([N+](=O)[O-])cc2)N1c1ccc(OC(F)F)cc1 ZINC000002649613 552146150 /nfs/dbraw/zinc/14/61/50/552146150.db2.gz DVWZNYUQDSRYNT-SRZZPIQSSA-N 0 0 550.370 7.180 50 5 KKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1ccc(C)c([N+](=O)[O-])c1)CC2 ZINC000002722699 552165397 /nfs/dbraw/zinc/16/53/97/552165397.db2.gz OVGZJWFIWHGAKK-RUZDIDTESA-N 0 0 544.560 5.154 50 5 KKBARN Cc1cc(Oc2cc(NC(=O)c3cccc(Cn4cc([N+](=O)[O-])cn4)c3)cc([N+](=O)[O-])c2)ccc1Cl ZINC000002735512 552169808 /nfs/dbraw/zinc/16/98/08/552169808.db2.gz FZPFRUGQCNCBFU-UHFFFAOYSA-N 0 0 507.890 5.754 50 5 KKBARN Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3cccc(COc4ccc(Br)cc4)c3)cc([N+](=O)[O-])c2)c1 ZINC000002735363 552169841 /nfs/dbraw/zinc/16/98/41/552169841.db2.gz JVPPLIJTPIZZQM-UHFFFAOYSA-N 0 0 561.432 7.906 50 5 KKBARN CCOc1ccccc1C(=O)NN1C(=O)c2cc(Br)ccc2N[C@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000002746794 552174047 /nfs/dbraw/zinc/17/40/47/552174047.db2.gz RGSYOFCCZQPDOO-OAQYLSRUSA-N 0 0 545.777 5.321 50 5 KKBARN Cc1nn(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cc(C)cc4C)cc3)o2)c(C)c1[N+](=O)[O-] ZINC000002754270 552177189 /nfs/dbraw/zinc/17/71/89/552177189.db2.gz QQIFUCWBDRPSKQ-UHFFFAOYSA-N 0 0 537.598 5.028 50 5 KKBARN O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Oc2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000002754469 552177342 /nfs/dbraw/zinc/17/73/42/552177342.db2.gz UMPNFBZWOZDYBD-UHFFFAOYSA-N 0 0 526.505 5.658 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1C(F)(F)F ZINC000002759123 552181473 /nfs/dbraw/zinc/18/14/73/552181473.db2.gz CNYRCXJMDKQJCV-UHFFFAOYSA-N 0 0 528.226 6.316 50 5 KKBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2OC)sc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002767301 552183568 /nfs/dbraw/zinc/18/35/68/552183568.db2.gz QYOREZFAVGSHSJ-UHFFFAOYSA-N 0 0 517.947 5.308 50 5 KKBARN CCn1c(SCn2nc(C)c([N+](=O)[O-])c2C)nnc1-c1cc(Br)c(Br)s1 ZINC000002786223 552190359 /nfs/dbraw/zinc/19/03/59/552190359.db2.gz DYMMGDFBVYPCPR-UHFFFAOYSA-N 0 0 522.248 5.023 50 5 KKBARN COc1cc2c3c(Cc4ccccc4)nn(-c4ccccc4)c3nc(-c3cccc([N+](=O)[O-])c3)c2cc1OC ZINC000002873410 552207159 /nfs/dbraw/zinc/20/71/59/552207159.db2.gz UTKOABKSRRXMMI-UHFFFAOYSA-N 0 0 516.557 6.757 50 5 KKBARN COc1cc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)ccc1NC(=O)c1cc2ccccc2o1 ZINC000002876064 552207681 /nfs/dbraw/zinc/20/76/81/552207681.db2.gz LRQYAYILXVNKIS-UHFFFAOYSA-N 0 0 556.556 5.989 50 5 KKBARN O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002877480 552207863 /nfs/dbraw/zinc/20/78/63/552207863.db2.gz YLONMZJQKBDAEW-UHFFFAOYSA-N 0 0 520.954 5.887 50 5 KKBARN CC(C)(C)c1ccc(OCc2nnc(Sc3nc4ccc([N+](=O)[O-])cc4s3)n2-c2ccccc2)cc1 ZINC000002903913 552212711 /nfs/dbraw/zinc/21/27/11/552212711.db2.gz NRWORHJJCOKDAT-UHFFFAOYSA-N 0 0 517.636 6.813 50 5 KKBARN O=C(Nc1cc(Oc2ccc(O)cc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl ZINC000002915540 552216534 /nfs/dbraw/zinc/21/65/34/552216534.db2.gz ULQFPLBKEJZUIS-UHFFFAOYSA-N 0 0 575.912 6.788 50 5 KKBARN Cc1nc2ccc(Cc3ccc4nc(C)n(-c5cccc([N+](=O)[O-])c5)c(=O)c4c3)cc2c(=O)n1-c1cccc([N+](=O)[O-])c1 ZINC000002924850 552222364 /nfs/dbraw/zinc/22/23/64/552222364.db2.gz MPYAYUGPVGXRQU-UHFFFAOYSA-N 0 0 574.553 5.109 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2F)cc([N+](=O)[O-])c1)c1oc(=O)c2ccccc2c1-c1ccccc1 ZINC000002940146 552227977 /nfs/dbraw/zinc/22/79/77/552227977.db2.gz YVZCWQAVDXAQIK-UHFFFAOYSA-N 0 0 514.440 6.691 50 5 KKBARN O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1nnc(Nc2ccc(Oc3ccc4ccccc4c3Cl)c(Cl)c2)s1 ZINC000002956088 552230873 /nfs/dbraw/zinc/23/08/73/552230873.db2.gz LJRZIGZYVOEJEM-UHFFFAOYSA-N 0 0 577.405 8.216 50 5 KKBARN COc1ccc(CCNC(=O)c2ccc3c4nc5ccccc5n4c(SCc4ccc(Cl)cc4)nc3c2)cc1OC ZINC000002959541 552233084 /nfs/dbraw/zinc/23/30/84/552233084.db2.gz VCEWXINFVUTKTP-UHFFFAOYSA-N 0 0 583.113 6.971 50 5 KKBARN NC(=O)C1CCN(C(=O)c2ccc3c4nc5ccccc5n4c(SCC(=O)c4ccc(Cl)cc4)nc3c2)CC1 ZINC000002970299 552243328 /nfs/dbraw/zinc/24/33/28/552243328.db2.gz GJLQWZAKQHFZSN-UHFFFAOYSA-N 0 0 558.063 5.002 50 5 KKBARN COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000003006588 552253332 /nfs/dbraw/zinc/25/33/32/552253332.db2.gz AVVMXXPWQAPUQW-HSZRJFAPSA-N 0 0 512.946 5.093 50 5 KKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1cccc(C(F)(F)F)c1)CC2 ZINC000003006814 552254025 /nfs/dbraw/zinc/25/40/25/552254025.db2.gz BKRFSYYLXBDUGG-QFIPXVFZSA-N 0 0 516.472 5.449 50 5 KKBARN CCOC(=O)c1sc2nc(SCc3cccc([N+](=O)[O-])c3)n(CCc3ccc(OC)c(OC)c3)c(=O)c2c1C ZINC000003010681 552257092 /nfs/dbraw/zinc/25/70/92/552257092.db2.gz FILHPVJJBNUPSC-UHFFFAOYSA-N 0 0 569.661 5.404 50 5 KKBARN CCOC(=O)c1sc2nc(SCc3cccc([N+](=O)[O-])c3)n(Cc3ccc(F)cc3)c(=O)c2c1C ZINC000003010752 552257439 /nfs/dbraw/zinc/25/74/39/552257439.db2.gz TZRMBWLWGXTLHQ-UHFFFAOYSA-N 0 0 513.572 5.331 50 5 KKBARN Cc1cc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3C)c3nc4ccccc4n32)no1 ZINC000003034202 552268861 /nfs/dbraw/zinc/26/88/61/552268861.db2.gz YDVOWYVEUKICBC-UHFFFAOYSA-N 0 0 518.649 5.953 50 5 KKBARN CCc1ccc(-n2c3nc(SCc4cccc([N+](=O)[O-])c4)n(-c4ccc(F)cc4)c(=O)c3sc2=S)cc1 ZINC000003034600 552270066 /nfs/dbraw/zinc/27/00/66/552270066.db2.gz IARHKGWKVKYWFC-UHFFFAOYSA-N 0 0 550.662 6.869 50 5 KKBARN O=c1c2sc(=S)n(Cc3ccco3)c2nc(SCc2cccc([N+](=O)[O-])c2)n1-c1ccc(F)cc1 ZINC000003043178 552274105 /nfs/dbraw/zinc/27/41/05/552274105.db2.gz IMXPYNSFWBIBRV-UHFFFAOYSA-N 0 0 526.596 5.959 50 5 KKBARN Cc1cc(CSc2nc3ccc([N+](=O)[O-])cc3s2)c(C)cc1CSc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000003119231 552290798 /nfs/dbraw/zinc/29/07/98/552290798.db2.gz QBJIIVZZBKFTPZ-UHFFFAOYSA-N 0 0 554.700 7.924 50 5 KKBARN O=[N+]([O-])c1cccc(-c2nnc(-c3ccc(Oc4ccc(-c5nnc(-c6cccc([N+](=O)[O-])c6)o5)cc4)cc3)o2)c1 ZINC000003142745 552295016 /nfs/dbraw/zinc/29/50/16/552295016.db2.gz JWXSWFHNDOIBGQ-UHFFFAOYSA-N 0 0 548.471 6.729 50 5 KKBARN O=C(OC(c1ccc(NS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1 ZINC000003170763 552299377 /nfs/dbraw/zinc/29/93/77/552299377.db2.gz ZQYJJPJRNKKVHO-UHFFFAOYSA-N 0 0 548.417 5.573 50 5 KKBARN O=C(Nc1ccc(C(OC(=O)c2cccc([N+](=O)[O-])c2)(C(F)(F)F)C(F)(F)F)cc1)c1ccncc1 ZINC000003180102 552300359 /nfs/dbraw/zinc/30/03/59/552300359.db2.gz WYGPVGDHYAXETG-UHFFFAOYSA-N 0 0 513.350 5.419 50 5 KKBARN O=C(Nc1nccs1)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O ZINC000003186869 552301401 /nfs/dbraw/zinc/30/14/01/552301401.db2.gz TWNWDBIBVYYDGM-UHFFFAOYSA-N 0 0 502.533 5.255 50 5 KKBARN O=C(Nc1ccc(Cc2cccc(NC(=O)c3ccc([N+](=O)[O-])s3)c2)cc1)c1ccc([N+](=O)[O-])s1 ZINC000003187583 552301558 /nfs/dbraw/zinc/30/15/58/552301558.db2.gz HMESJFQFXDJHQD-UHFFFAOYSA-N 0 0 508.537 5.721 50 5 KKBARN C[C@H](OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1Cl ZINC000003250458 552321908 /nfs/dbraw/zinc/32/19/08/552321908.db2.gz AFDBLPLOPGPCTM-LBPRGKRZSA-N 0 0 521.740 5.970 50 5 KKBARN Cc1cc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc([N+](=O)[O-])c(C)c4)cc3)cc2)ccc1[N+](=O)[O-] ZINC000003265931 552328636 /nfs/dbraw/zinc/32/86/36/552328636.db2.gz FCGKXYRCPLMHDP-UHFFFAOYSA-N 0 0 512.474 6.225 50 5 KKBARN CCN(C(=O)COC(=O)c1ccc(Sc2nc(C)cs2)c([N+](=O)[O-])c1)c1cccc2ccccc21 ZINC000003298368 552344690 /nfs/dbraw/zinc/34/46/90/552344690.db2.gz MXXLUPUCYSENMZ-UHFFFAOYSA-N 0 0 507.593 5.874 50 5 KKBARN Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000003308798 552350299 /nfs/dbraw/zinc/35/02/99/552350299.db2.gz ILOXPCNYZHJVIA-VOTSOKGWSA-N 0 0 504.326 5.078 50 5 KKBARN C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003308998 552350310 /nfs/dbraw/zinc/35/03/10/552350310.db2.gz BFDUKRDYITWCKS-KRWDZBQOSA-N 0 0 505.600 5.911 50 5 KKBARN COC(=O)c1cc(C(=O)N(c2nc3ccccc3s2)c2ccc(SC(F)F)cc2)cc([N+](=O)[O-])c1 ZINC000003311092 552351965 /nfs/dbraw/zinc/35/19/65/552351965.db2.gz IKCXALUKGOIZKG-UHFFFAOYSA-N 0 0 515.519 6.284 50 5 KKBARN Cc1c2ccc3ccccc3c2oc1C(=O)O[C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003360942 552371178 /nfs/dbraw/zinc/37/11/78/552371178.db2.gz KBBOHWJLLGPHLO-VWLOTQADSA-N 0 0 514.921 6.993 50 5 KKBARN COc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)cc1Cl ZINC000003364808 552372763 /nfs/dbraw/zinc/37/27/63/552372763.db2.gz OLGXMNLSLHEEOJ-HHHXNRCGSA-N 0 0 579.392 6.678 50 5 KKBARN CCCC1=C(C(=O)OC)[C@@H](c2ccc(Oc3ccc(OC)cc3)c([N+](=O)[O-])c2)NC(=S)N1c1ccccc1 ZINC000003404268 552380867 /nfs/dbraw/zinc/38/08/67/552380867.db2.gz NTVQGGDDSNKCDS-AREMUKBSSA-N 0 0 533.606 6.059 50 5 KKBARN O=c1cc(CSc2nnc(-c3ccc(Cl)cc3Cl)n2Cc2ccco2)c2c(ccc3ccccc32)o1 ZINC000003439158 552386935 /nfs/dbraw/zinc/38/69/35/552386935.db2.gz PSCDFMRAUHBCSQ-UHFFFAOYSA-N 0 0 534.424 7.445 50 5 KKBARN Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000003619318 552392855 /nfs/dbraw/zinc/39/28/55/552392855.db2.gz NAUWDASXAUIVJQ-USHMODERSA-N 0 0 524.621 5.812 50 5 KKBARN O=C(Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 ZINC000003662531 552407607 /nfs/dbraw/zinc/40/76/07/552407607.db2.gz GHBVFAHVPSPZDT-MEYXOBLXSA-N 0 0 561.948 6.585 50 5 KKBARN COc1ccc(CCn2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\c2cccc(C(F)(F)F)c2)cc1OC ZINC000003668164 552409789 /nfs/dbraw/zinc/40/97/89/552409789.db2.gz BUZMLVDHHVKSJU-JVCXMKTPSA-N 0 0 529.540 6.636 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2s1 ZINC000003669358 552410713 /nfs/dbraw/zinc/41/07/13/552410713.db2.gz OCOYGTZBIFLPIS-UHFFFAOYSA-N 0 0 507.637 7.055 50 5 KKBARN O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000003767927 552415190 /nfs/dbraw/zinc/41/51/90/552415190.db2.gz KAOOCJHUXBPMSX-UHFFFAOYSA-N 0 0 538.741 7.331 50 5 KKBARN O=C1S/C(=C\c2cc(Br)ccc2OCc2ccc(F)cc2)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000003769364 552415645 /nfs/dbraw/zinc/41/56/45/552415645.db2.gz YJCADSSYTUMXBN-UUYOSTAYSA-N 0 0 543.370 6.312 50 5 KKBARN O=C1S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000003769222 552415663 /nfs/dbraw/zinc/41/56/63/552415663.db2.gz YMFSTGBVNYWRDD-UUYOSTAYSA-N 0 0 543.370 6.312 50 5 KKBARN O=c1c2ccc3c4ccc5c(=O)n(-c6ccccc6)c(=O)c6ccc(c7ccc(c8nc9ccccc9n81)c2c73)c4c65 ZINC000004016077 552427230 /nfs/dbraw/zinc/42/72/30/552427230.db2.gz OWAXWVWTSHSTDV-UHFFFAOYSA-N 0 0 539.550 6.591 50 5 KKBARN O=C(Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)c(F)c2F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000004018650 552429717 /nfs/dbraw/zinc/42/97/17/552429717.db2.gz PYBKCSUQWZMBQU-UHFFFAOYSA-N 0 0 662.508 8.149 50 5 KKBARN CC(C)(C)c1ccc(N(CCCN2C(=O)c3cccc4cccc(c43)C2=O)C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000004256944 552453080 /nfs/dbraw/zinc/45/30/80/552453080.db2.gz HFCYNSXEZRNFEC-UHFFFAOYSA-N 0 0 535.600 6.379 50 5 KKBARN O=C(Oc1ccc(C2(c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)CCCCC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000004577175 552468355 /nfs/dbraw/zinc/46/83/55/552468355.db2.gz YGZQEZWIWHURGG-UHFFFAOYSA-N 0 0 566.566 7.192 50 5 KKBARN CC(c1ccccc1)(c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004577778 552468939 /nfs/dbraw/zinc/46/89/39/552468939.db2.gz JNZUPVCYWQOETL-UHFFFAOYSA-N 0 0 532.552 8.442 50 5 KKBARN Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc3c(c2)nc2c4ccccc4c(-c4ccc(Cl)cc4)nn32)cc1 ZINC000006023839 552520653 /nfs/dbraw/zinc/52/06/53/552520653.db2.gz ZYNMXSZIJVMYNM-LJQANCHMSA-N 0 0 570.074 5.970 50 5 KKBARN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000006093208 552533867 /nfs/dbraw/zinc/53/38/67/552533867.db2.gz QFNKGIWVXOMVJB-GOSISDBHSA-N 0 0 539.610 5.186 50 5 KKBARN CCc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3cc(Br)ccc3n2)s1 ZINC000006284274 552578401 /nfs/dbraw/zinc/57/84/01/552578401.db2.gz LPMHSIJURZNTPV-UHFFFAOYSA-N 0 0 551.466 6.159 50 5 KKBARN O=[N+]([O-])c1cccc(CSc2nc3ccccc3n2S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000006296847 552579371 /nfs/dbraw/zinc/57/93/71/552579371.db2.gz DSYHBAIVXGHVIL-UHFFFAOYSA-N 0 0 504.387 5.236 50 5 KKBARN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc32)c1 ZINC000006445354 552587673 /nfs/dbraw/zinc/58/76/73/552587673.db2.gz OPDBLLUTEZQXSV-UHFFFAOYSA-N 0 0 522.558 5.089 50 5 KKBARN CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)c([N+](=O)[O-])c1 ZINC000006600699 552602716 /nfs/dbraw/zinc/60/27/16/552602716.db2.gz SGHQSAMMOFLAGK-PJYWLYPCSA-N 0 0 598.247 5.403 50 5 KKBARN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C ZINC000008221205 552984966 /nfs/dbraw/zinc/98/49/66/552984966.db2.gz WGIYGODPCLMGQH-GOXCNPTKSA-N 0 0 536.888 12.628 50 5 in-vitro KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2)nc2cc3nc(-c4ccccc4)cc(C(=O)Nc4ccc([N+](=O)[O-])cc4)c3cc21 ZINC000008383243 552985947 /nfs/dbraw/zinc/98/59/47/552985947.db2.gz OVRSEAKNOSQOOF-UHFFFAOYSA-N 0 0 660.646 8.438 50 5 KKBARN O=C1S/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000008384050 552988756 /nfs/dbraw/zinc/98/87/56/552988756.db2.gz OAFWIDMMEBIYQT-SRZZPIQSSA-N 0 0 545.451 6.551 50 5 KKBARN Cc1nn(-c2ccccc2)c(N(c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1[N+](=O)[O-] ZINC000008384850 552990128 /nfs/dbraw/zinc/99/01/28/552990128.db2.gz KTDMPVWSHIKHHU-UHFFFAOYSA-N 0 0 526.489 7.493 50 5 KKBARN CC1(C)CC2=C[C@]3(C)CC(C)(C)C[C@@](COC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)(C3)C2=C1COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000008385095 552990654 /nfs/dbraw/zinc/99/06/54/552990654.db2.gz LWURPXALZXSISF-SAIUNTKASA-N 0 0 678.651 7.203 50 5 KKBARN O=C1c2cccc3c(Nc4ccc(Cl)cc4)c([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000008385916 552991560 /nfs/dbraw/zinc/99/15/60/552991560.db2.gz FMPIIPDWKXSDJE-UHFFFAOYSA-N 0 0 578.068 8.413 50 5 KKBARN COc1cc(C(=O)N2N=C(c3c(=O)[nH]c4ccc(Br)cc4c3-c3ccccc3)C[C@@H]2c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000008386555 552992401 /nfs/dbraw/zinc/99/24/01/552992401.db2.gz FMQPGNJRDPFUFC-HHHXNRCGSA-N 0 0 683.515 6.883 50 5 KKBARN CC1=CC(C)(C)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21 ZINC000008386934 552993120 /nfs/dbraw/zinc/99/31/20/552993120.db2.gz WWAHVDDTNSKJBE-UHFFFAOYSA-N 0 0 564.685 8.820 50 5 KKBARN CC(C)(C)c1ccc(Cn2cc(/C=C3\SC(=O)N(CCOc4ccc([N+](=O)[O-])cc4)C3=O)c3ccccc32)cc1 ZINC000008387520 552993877 /nfs/dbraw/zinc/99/38/77/552993877.db2.gz XAVNNPNJYOEJKU-VEILYXNESA-N 0 0 555.656 7.011 50 5 KKBARN O=C1OC(c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)(c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c2ccccc21 ZINC000008397671 552997321 /nfs/dbraw/zinc/99/73/21/552997321.db2.gz XXIULLVUNKZXIZ-UHFFFAOYSA-N 0 0 650.512 7.366 50 5 KKBARN CC(=O)c1ccc(NC(=O)c2cc(NC(=O)c3ccc(C(C)=O)cc3)cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000008397928 552997947 /nfs/dbraw/zinc/99/79/47/552997947.db2.gz UHRBVEAOOGKPPK-UHFFFAOYSA-N 0 0 564.554 5.757 50 5 KKBARN COc1ccc([C@H]2CC(c3ccc4c(=O)n5c6ccccc6nc5c5cccc3c54)=NN2c2ccc(C=O)cc2)cc1 ZINC000008398852 552999841 /nfs/dbraw/zinc/99/98/41/552999841.db2.gz TUPBJZLNQMGKDV-JGCGQSQUSA-N 0 0 548.602 6.769 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccccc1OC ZINC000008401031 553005738 /nfs/dbraw/zinc/00/57/38/553005738.db2.gz LRAGYXRGNKCFFK-IYVASWNSSA-N 0 0 718.504 6.289 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(S1)SC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccccc12 ZINC000008407400 553008146 /nfs/dbraw/zinc/00/81/46/553008146.db2.gz KPAZXMKPMBKOAA-HKBQPEDESA-N 0 0 551.693 7.517 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3cccc(-c4[nH]c(-c5ccc([N+](=O)[O-])cc5)nc4-c4ccccc4)c3)[nH]2)cc1 ZINC000008424745 553014103 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CC(C)COc1cccc(-c2cc(C(=O)NC(=S)Nc3ccccc3[N+](=O)[O-])c3ccccc3n2)c1 ZINC000008450835 553059226 /nfs/dbraw/zinc/05/92/26/553059226.db2.gz FIPKBYYCZOKOKG-UHFFFAOYSA-N 0 0 500.580 5.972 50 5 KKBARN CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3cc(Br)ccc3n2)cc1 ZINC000008450839 553059271 /nfs/dbraw/zinc/05/92/71/553059271.db2.gz DPIPHSHVFVUJLO-UHFFFAOYSA-N 0 0 561.436 5.934 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cnn4c3N[C@H](c3ccc(Br)cc3)C[C@@H]4C(F)(F)F)cc([N+](=O)[O-])c2)cc1 ZINC000008454767 553069876 /nfs/dbraw/zinc/06/98/76/553069876.db2.gz NTQKTWWDRZBYKG-LOSJGSFVSA-N 0 0 646.420 7.657 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(OC)cc4)CCC[C@H]3[C@H]2c2ccc(OC)cc2)n1 ZINC000008455294 553072000 /nfs/dbraw/zinc/07/20/00/553072000.db2.gz AZJLFQLGQOQLTN-DQFQNKSJSA-N 0 0 515.570 5.265 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(OC)c(OC)c4)CCC[C@H]3[C@H]2c2ccc(OC)c(OC)c2)n1 ZINC000008455432 553072381 /nfs/dbraw/zinc/07/23/81/553072381.db2.gz 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CCCCCC[C@@H]1Oc2ccc([N+](=O)[O-])cc2[C@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N21 ZINC000008855109 553167096 /nfs/dbraw/zinc/16/70/96/553167096.db2.gz JUEZFFDZINZSQV-AJQTZOPKSA-N 0 0 520.629 8.111 50 5 KKBARN CCOc1cc(-c2cc(-c3ccc(Cl)cc3)c3c(ccc4ccccc43)n2)cc(Br)c1O ZINC000008856504 553167557 /nfs/dbraw/zinc/16/75/57/553167557.db2.gz CGMBSRHFJVHWRO-UHFFFAOYSA-N 0 0 504.811 8.242 50 5 KKBARN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cc([N+](=O)[O-])ccc4Cl)o2)N3)C1 ZINC000008920361 553189266 /nfs/dbraw/zinc/18/92/66/553189266.db2.gz LZYGAOYWDMSBJF-XMHCIUCPSA-N 0 0 500.020 7.540 50 5 KKBARN CCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 ZINC000009075343 553207332 /nfs/dbraw/zinc/20/73/32/553207332.db2.gz LVCGDTNAKZQUFN-AREMUKBSSA-N 0 0 501.568 5.469 50 5 KKBARN CCCCc1nc2sc3c4nnc(SCC(=O)Nc5ccc(C)cc5)n4cnc3c2c2c1CCC2 ZINC000009076604 553207969 /nfs/dbraw/zinc/20/79/69/553207969.db2.gz KZOFIWPRHKPXOC-UHFFFAOYSA-N 0 0 502.669 5.758 50 5 KKBARN CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 ZINC000009348366 553244795 /nfs/dbraw/zinc/24/47/95/553244795.db2.gz IBWVZKIQIBDFDM-AREMUKBSSA-N 0 0 501.568 5.469 50 5 KKBARN CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 ZINC000009348364 553244828 /nfs/dbraw/zinc/24/48/28/553244828.db2.gz IBWVZKIQIBDFDM-SANMLTNESA-N 0 0 501.568 5.469 50 5 KKBARN Cc1ccc2[nH]c3c(cc(NCCCN4CCc5ccccc5C4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000009424484 553258718 /nfs/dbraw/zinc/25/87/18/553258718.db2.gz FLCKLULJDZCNRU-UHFFFAOYSA-N 0 0 515.613 6.110 50 5 KKBARN CCOC(=O)[C@H]1CCCN(CCCNc2cc3oc4ccccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000009461717 553267917 /nfs/dbraw/zinc/26/79/17/553267917.db2.gz GNWCICJEHIWFCV-IBGZPJMESA-N 0 0 525.605 5.018 50 5 KKBARN CCOc1ccc(NC(=O)CSc2nc3ccc(Br)cc3c3nc4ccccc4n32)cc1 ZINC000009473230 553270758 /nfs/dbraw/zinc/27/07/58/553270758.db2.gz XIJUZUZCLDNXKZ-UHFFFAOYSA-N 0 0 507.413 5.928 50 5 KKBARN CCOc1ccccc1-n1c2nc(SCC(=O)N(CC)CC)n3c4ccccc4nc3c2sc1=S ZINC000009474133 553271556 /nfs/dbraw/zinc/27/15/56/553271556.db2.gz XOTMFSRNLWFVRW-UHFFFAOYSA-N 0 0 523.709 5.977 50 5 KKBARN CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000009489270 553273063 /nfs/dbraw/zinc/27/30/63/553273063.db2.gz YWHUKCYXMFNFIM-QQNJPBSNSA-N 0 0 503.352 5.318 50 5 KKBARN Cc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)c2c1 ZINC000009543557 553277940 /nfs/dbraw/zinc/27/79/40/553277940.db2.gz FJAZTDSHXLWFPF-UHFFFAOYSA-N 0 0 518.525 6.950 50 5 KKBARN O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc21)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009591005 553283203 /nfs/dbraw/zinc/28/32/03/553283203.db2.gz XXMPRLGSZNTSDF-UHFFFAOYSA-N 0 0 510.527 6.704 50 5 KKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3cccc(Br)c3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009601752 553286835 /nfs/dbraw/zinc/28/68/35/553286835.db2.gz PPLATSLSEIZCQR-SFHVURJKSA-N 0 0 509.404 5.493 50 5 KKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2nc(-c3ccc(OCc4cccc(C)c4)cc3)cc(C(F)(F)F)c12 ZINC000009668610 553293680 /nfs/dbraw/zinc/29/36/80/553293680.db2.gz JWHZAFSKPIJWGN-UHFFFAOYSA-N 0 0 518.495 7.210 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000009720422 553300747 /nfs/dbraw/zinc/30/07/47/553300747.db2.gz DHWHKPGVNMJVBV-HWWKNPRSSA-N 0 0 523.077 6.227 50 5 KKBARN COc1c(C)cccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000009934607 553317993 /nfs/dbraw/zinc/31/79/93/553317993.db2.gz CKYWOUQKWSDISI-PDAMRLRISA-N 0 0 532.685 5.891 50 5 KKBARN CCc1ccc(Nc2nc(Nc3ccc(CC)cc3)nc(N[C@@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000010059953 553327531 /nfs/dbraw/zinc/32/75/31/553327531.db2.gz LECMPIRMLJDUEO-SFHVURJKSA-N 0 0 526.601 5.831 50 5 KKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1C(F)(F)F)CC2 ZINC000011726273 553340545 /nfs/dbraw/zinc/34/05/45/553340545.db2.gz MCXPSISGWWIFPM-QFIPXVFZSA-N 0 0 516.472 5.449 50 5 KKBARN CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3Cl)S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000011852763 553345662 /nfs/dbraw/zinc/34/56/62/553345662.db2.gz SSXZPGGDRCOCQY-UHFFFAOYSA-N 0 0 542.953 5.515 50 5 KKBARN CCOC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc21 ZINC000011852765 553345682 /nfs/dbraw/zinc/34/56/82/553345682.db2.gz FAFMNKJWIYHVBO-UHFFFAOYSA-N 0 0 558.952 5.874 50 5 KKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc21 ZINC000011852757 553345705 /nfs/dbraw/zinc/34/57/05/553345705.db2.gz RKYKVXBQVCHJBU-UHFFFAOYSA-N 0 0 528.926 5.900 50 5 KKBARN COc1ccc2c3ccc(OC(=O)CCCCCNC(=O)OCc4ccccc4)c(C)c3oc(=O)c2c1 ZINC000011867563 553348094 /nfs/dbraw/zinc/34/80/94/553348094.db2.gz DMUYZENUSRBQGX-UHFFFAOYSA-N 0 0 503.551 5.655 50 5 biogenic KKBARN Cc1ccccc1-n1c(=O)c2ccccc2nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000012311723 553357730 /nfs/dbraw/zinc/35/77/30/553357730.db2.gz AMLRSJIMTUUDOU-UHFFFAOYSA-N 0 0 514.485 5.352 50 5 KKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)c1ccc(SC(F)F)cc1 ZINC000012495080 553381686 /nfs/dbraw/zinc/38/16/86/553381686.db2.gz LNISRJCCACFABI-UHFFFAOYSA-N 0 0 501.536 6.232 50 5 KKBARN Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000012497921 553382024 /nfs/dbraw/zinc/38/20/24/553382024.db2.gz YKFGNODAYAQPLG-UHFFFAOYSA-N 0 0 514.991 5.210 50 5 KKBARN CCn1c2ccccc2c2cc([P@@](=Nc3cc([N+](=O)[O-])ccc3C)(Oc3ccccc3)C(C)(C)C)ccc21 ZINC000012524606 553383532 /nfs/dbraw/zinc/38/35/32/553383532.db2.gz KGNRHATYTFZACP-KXQOOQHDSA-N 0 0 525.589 8.982 50 5 KKBARN CCn1c2ccccc2c2cc([P@](=Nc3cc([N+](=O)[O-])ccc3C)(Oc3ccccc3)C(C)(C)C)ccc21 ZINC000012524605 553383541 /nfs/dbraw/zinc/38/35/41/553383541.db2.gz KGNRHATYTFZACP-LHEWISCISA-N 0 0 525.589 8.982 50 5 KKBARN CCn1c2ccccc2c2cc([P@](=Nc3cc([N+](=O)[O-])ccc3C)(N3CCCC3)C(C)(C)C)ccc21 ZINC000012524701 553383742 /nfs/dbraw/zinc/38/37/42/553383742.db2.gz YCARKFGAFUHJAO-BHVANESWSA-N 0 0 502.599 7.999 50 5 KKBARN C[C@@H](NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000012542876 553391019 /nfs/dbraw/zinc/39/10/19/553391019.db2.gz AHNPNNIVEBOEOI-OAHLLOKOSA-N 0 0 500.502 5.922 50 5 KKBARN Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000012543004 553391025 /nfs/dbraw/zinc/39/10/25/553391025.db2.gz NTCPBWPGAYXBNC-DEOSSOPVSA-N 0 0 518.957 5.647 50 5 KKBARN O=C(c1ccccc1)n1c(=O)c2ccccc2c(Sc2ccccc2[N+](=O)[O-])c1Nc1ccc(F)cc1 ZINC000012561581 553394723 /nfs/dbraw/zinc/39/47/23/553394723.db2.gz JARNERCEKHFRGS-UHFFFAOYSA-N 0 0 511.534 6.632 50 5 KKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1c(Cl)ccc(C)c1Cl ZINC000012602208 553402012 /nfs/dbraw/zinc/40/20/12/553402012.db2.gz HVWVXPVQJQINAV-UHFFFAOYSA-N 0 0 517.394 6.288 50 5 KKBARN O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3)Nc1ccc([N+](=O)[O-])cc1 ZINC000012618100 553403112 /nfs/dbraw/zinc/40/31/12/553403112.db2.gz BORRKXMPUOYXIA-UHFFFAOYSA-N 0 0 506.609 5.024 50 5 KKBARN COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000012652836 553410036 /nfs/dbraw/zinc/41/00/36/553410036.db2.gz LHPMEATXQKKTOP-XDJHFCHBSA-N 0 0 509.518 5.434 50 5 KKBARN CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1OC ZINC000012653600 553410194 /nfs/dbraw/zinc/41/01/94/553410194.db2.gz MOEODFWKUODAKY-UHFFFAOYSA-N 0 0 517.583 5.224 50 5 KKBARN CC(C)(C)[C@@H]1Cc2c(nc3ccccc3c2C(=O)OCc2ccc([N+](=O)[O-])cc2)/C(=C\c2cccs2)C1 ZINC000012657983 553411033 /nfs/dbraw/zinc/41/10/33/553411033.db2.gz XXNWCALECOEGSK-LDETYFQJSA-N 0 0 512.631 7.711 50 5 KKBARN Cc1ccc(C)c(-n2c(=O)c3c4c(sc3nc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2)CCC4)c1 ZINC000012659389 553411308 /nfs/dbraw/zinc/41/13/08/553411308.db2.gz NYVQXGGLZDPQTE-UHFFFAOYSA-N 0 0 506.609 5.192 50 5 KKBARN O=C(c1ccc(F)cc1)N1[C@@H](c2ccccc2)COC12CCN(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])CC2 ZINC000012959745 553430562 /nfs/dbraw/zinc/43/05/62/553430562.db2.gz WZHBYQQFFHSMCG-HSZRJFAPSA-N 0 0 574.487 5.871 50 5 KKBARN Cn1cnnc1Sc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2F)cc1[N+](=O)[O-] ZINC000013075154 553444784 /nfs/dbraw/zinc/44/47/84/553444784.db2.gz NPQYJXXCTIEREV-UHFFFAOYSA-N 0 0 511.922 5.150 50 5 KKBARN CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013098713 553447280 /nfs/dbraw/zinc/44/72/80/553447280.db2.gz KROWSNNYUWSYEA-QGZVFWFLSA-N 0 0 518.513 6.067 50 5 KKBARN Cc1cc(C)c(NC(=O)CCCSc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c(C)c1 ZINC000013134946 553452714 /nfs/dbraw/zinc/45/27/14/553452714.db2.gz OKQDHMCTJPXSHH-UHFFFAOYSA-N 0 0 505.662 5.206 50 5 KKBARN Cc1ccc(NS(=O)(=O)c2ccc(SCc3cc(Cl)cc4c3OCOC4)c([N+](=O)[O-])c2)c(C)c1 ZINC000013148253 553455800 /nfs/dbraw/zinc/45/58/00/553455800.db2.gz YLTCZHSCXKUZLB-UHFFFAOYSA-N 0 0 521.016 5.825 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1N[P@]1(=O)C2=C(N3CCCCC3)CC(C)(C)CC2=NN1c1ccccc1 ZINC000013303011 553458127 /nfs/dbraw/zinc/45/81/27/553458127.db2.gz HCMPLAUHZCHTLD-PSXMRANNSA-N 0 0 509.547 6.602 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000013304327 553458128 /nfs/dbraw/zinc/45/81/28/553458128.db2.gz HDHSGVRQCONKDG-IOGDKGLISA-N 0 0 507.924 6.963 50 5 KKBARN Cc1ccc(OCc2cccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)c2)c(C)c1 ZINC000013644054 553479444 /nfs/dbraw/zinc/47/94/44/553479444.db2.gz QUKZHQOIDYSQEZ-UHFFFAOYSA-N 0 0 501.562 6.996 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cccc(COc6cccc(Cl)c6)c5)nc34)c21 ZINC000013644222 553479741 /nfs/dbraw/zinc/47/97/41/553479741.db2.gz UNMMJTDWGIAQAU-UHFFFAOYSA-N 0 0 507.953 7.033 50 5 KKBARN Cc1ccccc1-n1c(=O)c2cc(I)ccc2nc1/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000013810091 553492165 /nfs/dbraw/zinc/49/21/65/553492165.db2.gz ONSGDVARUFCMQY-MDWZMJQESA-N 0 0 509.303 5.377 50 5 KKBARN Cc1ccc(Nc2nc(Nc3ccc(C)cc3C)nc(N[C@@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)n2)c(C)c1 ZINC000013838390 553493046 /nfs/dbraw/zinc/49/30/46/553493046.db2.gz NKQGZXRUWXNUCR-FQEVSTJZSA-N 0 0 526.601 5.940 50 5 KKBARN COc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c3ccccc3n2)cc1 ZINC000014356432 553511999 /nfs/dbraw/zinc/51/19/99/553511999.db2.gz BRDJAGIXDFXASY-OAHLLOKOSA-N 0 0 505.914 5.656 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1C(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000014361347 553514545 /nfs/dbraw/zinc/51/45/45/553514545.db2.gz OTTYCSBTXNLADV-UHFFFAOYSA-N 0 0 500.389 5.183 50 5 KKBARN CCCCSc1nnc2c(n1)O[C@H](/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccc(Br)cc1-2 ZINC000015015767 553526007 /nfs/dbraw/zinc/52/60/07/553526007.db2.gz FZVLNJZKSSPJKY-CDVVCGDMSA-N 0 0 504.366 5.538 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN([C@@H](c3nnc(-c4ccccc4)o3)c3ccc(Br)cc3)CC2)cc1 ZINC000015830608 553537185 /nfs/dbraw/zinc/53/71/85/553537185.db2.gz WHWZKAJVOBSZAP-HSZRJFAPSA-N 0 0 520.387 5.319 50 5 KKBARN CC1(C)CC2=NN(c3ccccc3)[P@](=Nc3ccccc3[N+](=O)[O-])(N3CCCC3)C2=C(N2CCCC2)C1 ZINC000015906616 553540560 /nfs/dbraw/zinc/54/05/60/553540560.db2.gz WAUDEXCYOVUHOM-DIPNUNPCSA-N 0 0 518.602 7.357 50 5 KKBARN Cc1ccc(N(Cc2ccc(Br)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C)c1 ZINC000015978659 553548136 /nfs/dbraw/zinc/54/81/36/553548136.db2.gz MQPSFWVSGDCTLB-UHFFFAOYSA-N 0 0 509.809 6.023 50 5 KKBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CSCc2ccc(Cl)c(Cl)c2)n1C ZINC000016319349 553560013 /nfs/dbraw/zinc/56/00/13/553560013.db2.gz MPABKWBCJBJSBK-UHFFFAOYSA-N 0 0 512.444 5.503 50 5 KKBARN CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(OC)ccc4o3)ccc2C)cc1[N+](=O)[O-] ZINC000016383821 553561703 /nfs/dbraw/zinc/56/17/03/553561703.db2.gz SKMLBKISKRWKKO-UHFFFAOYSA-N 0 0 506.540 5.246 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)cc1 ZINC000016712824 553575196 /nfs/dbraw/zinc/57/51/96/553575196.db2.gz CBEWKYJWRINHMV-UHFFFAOYSA-N 0 0 510.985 5.976 50 5 KKBARN O=C(N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000017320771 553593339 /nfs/dbraw/zinc/59/33/39/553593339.db2.gz VAKBSJSQKQOLBN-CQSZACIVSA-N 0 0 516.621 5.314 50 5 KKBARN COc1ccc(OC)c(-c2cc(C(=O)NCCc3ccccc3)c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000020135909 553593588 /nfs/dbraw/zinc/59/35/88/553593588.db2.gz IDSVDCUALOZDKT-UHFFFAOYSA-N 0 0 523.549 5.190 50 5 KKBARN C[C@@]1(OC(=O)c2ccc([N+](=O)[O-])cc2)CO[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000070692409 553611675 /nfs/dbraw/zinc/61/16/75/553611675.db2.gz MUIYIOFPLUSVHU-MGGICODQSA-N 0 0 604.656 6.596 50 5 biogenic KKBARN COc1cc2nc(SCc3ccc(Cl)cc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000020216187 553614039 /nfs/dbraw/zinc/61/40/39/553614039.db2.gz SOYCLNRRICEUEK-UHFFFAOYSA-N 0 0 507.959 5.816 50 5 KKBARN COc1cc(OC)c(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCCC2)cc1OC ZINC000079192829 553668703 /nfs/dbraw/zinc/66/87/03/553668703.db2.gz QKTWCHLCADUUOB-UHFFFAOYSA-N 0 0 517.582 6.308 50 5 biogenic KKBARN Cc1ccc(CNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000020576019 553675782 /nfs/dbraw/zinc/67/57/82/553675782.db2.gz MEONOZIIJYZRFZ-UHFFFAOYSA-N 0 0 519.602 5.133 50 5 KKBARN CCOC(=O)[C@@H]1CCCN(C(=O)CCc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)C1 ZINC000085409060 553680076 /nfs/dbraw/zinc/68/00/76/553680076.db2.gz QKELBKOEXSYPJX-XMMPIXPASA-N 0 0 526.593 5.311 50 5 KKBARN O=C(CCCCCn1c(=O)c2ccccc2nc1SCc1cccc([N+](=O)[O-])c1)NCc1ccco1 ZINC000020643578 553683580 /nfs/dbraw/zinc/68/35/80/553683580.db2.gz REICHPJJOVUMCH-UHFFFAOYSA-N 0 0 506.584 5.067 50 5 KKBARN O=C1CCCC(=O)N1c1ccc(N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000020740716 553694811 /nfs/dbraw/zinc/69/48/11/553694811.db2.gz CYKYAKIFCIAOJV-MUUNZHRXSA-N 0 0 519.001 5.203 50 5 KKBARN CCOc1ccc(-c2cc(C(=O)NCCc3ccccc3)c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000020849690 553699360 /nfs/dbraw/zinc/69/93/60/553699360.db2.gz PWIIBSQCWFYMHV-UHFFFAOYSA-N 0 0 507.550 5.571 50 5 KKBARN O=c1[nH]n(C2CCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3cc4cccc5c4n(c3=O)CCC5)c12 ZINC000095476957 553701739 /nfs/dbraw/zinc/70/17/39/553701739.db2.gz NAEMJCOYWAQTRJ-UHFFFAOYSA-N 0 0 506.562 6.175 50 5 KKBARN COC(=O)c1cnc(Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C(C)C)cc2)c([N+](=O)[O-])c1 ZINC000095703714 553708730 /nfs/dbraw/zinc/70/87/30/553708730.db2.gz ICZAEGFOCHTXQJ-UHFFFAOYSA-N 0 0 531.638 6.596 50 5 KKBARN Cc1nn(-c2ccc(S(=O)(=O)c3ccc(C(C)C)cc3)cc2)c2c1[C@H](c1ccc([N+](=O)[O-])cc1)N1c3ccccc3NC(=O)C1=N2 ZINC000096022049 553719125 /nfs/dbraw/zinc/71/91/25/553719125.db2.gz QZIIULPEXRMRHI-HKBQPEDESA-N 0 0 632.702 7.286 50 5 KKBARN Cc1nn(-c2ccc(S(=O)(=O)c3ccc(C(C)C)cc3)cc2)c2c1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1c3ccccc3NC(=O)C1=N2 ZINC000096022082 553719332 /nfs/dbraw/zinc/71/93/32/553719332.db2.gz BRAWBYXCSATLIO-WJOKGBTCSA-N 0 0 667.147 7.940 50 5 KKBARN Cc1nn(-c2ccc(S(=O)(=O)c3ccc(C(C)C)cc3)cc2)c2c1[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1c3ccccc3NC(=O)C1=N2 ZINC000096022083 553719345 /nfs/dbraw/zinc/71/93/45/553719345.db2.gz BRAWBYXCSATLIO-HKBQPEDESA-N 0 0 667.147 7.940 50 5 KKBARN CCn1c2ccccc2c2cc(Nc3ncnc(Nc4ccc5c(c4)c4ccccc4n5CC)c3[N+](=O)[O-])ccc21 ZINC000096022675 553722071 /nfs/dbraw/zinc/72/20/71/553722071.db2.gz NKILWIAAQHIBCQ-UHFFFAOYSA-N 0 0 541.615 8.128 50 5 KKBARN O=[N+]([O-])c1ccc(/C=C2/CCC[C@@H]3C2=NN(c2nc(-c4ccc(-c5ccccc5)cc4)cs2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000096022670 553722142 /nfs/dbraw/zinc/72/21/42/553722142.db2.gz NRERLGVASAWBHW-CWORDSJHSA-N 0 0 613.699 9.095 50 5 KKBARN O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccc(Cl)cc2)c1)N1CCOCC1 ZINC000096276627 553733540 /nfs/dbraw/zinc/73/35/40/553733540.db2.gz JHXALELBNREXEA-QHCPKHFHSA-N 0 0 505.958 5.903 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1Cl)NCc1ccncc1 ZINC000096277942 553734571 /nfs/dbraw/zinc/73/45/71/553734571.db2.gz PJXIMMGEHWNGKC-RUZDIDTESA-N 0 0 525.008 6.485 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(C(F)(F)F)cc1)N1CCCC1 ZINC000096278591 553735186 /nfs/dbraw/zinc/73/51/86/553735186.db2.gz FBHPQXPTEDNGBW-DEOSSOPVSA-N 0 0 521.539 6.761 50 5 KKBARN COc1ccc(NC(=O)CCc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)cc1OC ZINC000096291332 553745288 /nfs/dbraw/zinc/74/52/88/553745288.db2.gz GOQLMDDXJSIGHN-UHFFFAOYSA-N 0 0 522.561 6.165 50 5 KKBARN Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)CC(C)(C)C)CC4)n3c2)c1 ZINC000096292430 553746145 /nfs/dbraw/zinc/74/61/45/553746145.db2.gz MZVJWVHUWPSVET-UHFFFAOYSA-N 0 0 525.653 5.965 50 5 KKBARN Cc1cccc(Oc2cc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc43)cc([N+](=O)[O-])c2)c1 ZINC000096562211 553755475 /nfs/dbraw/zinc/75/54/75/553755475.db2.gz DOGSAYNCNADNQX-UHFFFAOYSA-N 0 0 509.949 7.816 50 5 KKBARN Brc1ccc(/C=C\c2cc(-c3ccc(Br)cc3)nc3ccc4ccccc4c23)cc1 ZINC000097384923 553758511 /nfs/dbraw/zinc/75/85/11/553758511.db2.gz ODLJFLVWZAFYBH-YVMONPNESA-N 0 0 515.248 8.750 50 5 KKBARN CCCc1ccc(C(=O)N(c2ccccc2)[C@@H]2C[C@H](C)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000097940044 553763346 /nfs/dbraw/zinc/76/33/46/553763346.db2.gz HXMKCUJHWXRGRT-GTYOFVGBSA-N 0 0 533.628 7.374 50 5 KKBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000097940402 553764879 /nfs/dbraw/zinc/76/48/79/553764879.db2.gz ATQPJNXLIHLVFM-UHFFFAOYSA-N 0 0 550.615 5.160 50 5 KKBARN Cc1c(-c2ccc(Br)cc2)nn(Cn2cc([N+](=O)[O-])cn2)c1-c1ccc(Br)cc1 ZINC000097945251 553770920 /nfs/dbraw/zinc/77/09/20/553770920.db2.gz WXIUHEPWNYMDFK-UHFFFAOYSA-N 0 0 517.181 5.661 50 5 KKBARN Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)c3cc(C)ccc3n2)cc1 ZINC000097945609 553773382 /nfs/dbraw/zinc/77/33/82/553773382.db2.gz RUZZQLUUUUGMHP-UHFFFAOYSA-N 0 0 532.552 7.259 50 5 KKBARN O=[N+]([O-])c1cnn(Cn2nc(-c3cccc(Br)c3)c(Cl)c2-c2cccc(Br)c2)c1 ZINC000097945847 553775195 /nfs/dbraw/zinc/77/51/95/553775195.db2.gz MMJHKGYHCMFNJC-UHFFFAOYSA-N 0 0 537.599 6.006 50 5 KKBARN Cc1c(Cl)ccc2c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccc(Br)cc3)nc12 ZINC000097945958 553775702 /nfs/dbraw/zinc/77/57/02/553775702.db2.gz UGAZABYQVBURSE-UHFFFAOYSA-N 0 0 539.769 6.574 50 5 KKBARN Cc1cc([N+](=O)[O-])nn1Cn1nc(-c2ccc(Br)cc2)c(Cl)c1-c1ccc(Br)cc1 ZINC000097948077 553790975 /nfs/dbraw/zinc/79/09/75/553790975.db2.gz PYTOKHVAQFADRN-UHFFFAOYSA-N 0 0 551.626 6.314 50 5 KKBARN Cc1ccc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3c(C)cc(Br)cc23)cc1[N+](=O)[O-] ZINC000097948169 553791744 /nfs/dbraw/zinc/79/17/44/553791744.db2.gz WXFXOWNIDQTZKH-UHFFFAOYSA-N 0 0 555.226 7.204 50 5 KKBARN COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4c5ccccc5ncc4-c4ccccc4)nc3c2)cc1[N+](=O)[O-] ZINC000097948498 553794445 /nfs/dbraw/zinc/79/44/45/553794445.db2.gz NSOKDKGWQYDCDM-UHFFFAOYSA-N 0 0 575.606 6.754 50 5 KKBARN O=C(CCC(=O)OCC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000097948627 553795173 /nfs/dbraw/zinc/79/51/73/553795173.db2.gz QDCVWBSGYMJFBV-UHFFFAOYSA-N 0 0 587.368 5.086 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1N(S(=O)(=O)c1cc(Cl)ccc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000097948613 553795218 /nfs/dbraw/zinc/79/52/18/553795218.db2.gz ZYMUFUGCMPJJTQ-UHFFFAOYSA-N 0 0 586.258 5.801 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 ZINC000097948754 553796331 /nfs/dbraw/zinc/79/63/31/553796331.db2.gz BKMHVIQLZFUYSX-JTHBVZDNSA-N 0 0 602.367 7.259 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 ZINC000097949085 553799403 /nfs/dbraw/zinc/79/94/03/553799403.db2.gz VAVPYYZCKUMCKD-AOYPEHQESA-N 0 0 642.432 7.747 50 5 KKBARN COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc(Br)cc5)cc([N+](=O)[O-])c4)c(Cl)c3N2)cc1 ZINC000097949203 553800351 /nfs/dbraw/zinc/80/03/51/553800351.db2.gz BETFYNBAUVZZSY-FCHUYYIVSA-N 0 0 666.838 7.921 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F ZINC000097949279 553801075 /nfs/dbraw/zinc/80/10/75/553801075.db2.gz YDWSGPVEJKCFPS-RTWAWAEBSA-N 0 0 715.708 8.675 50 5 KKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc([N+](=O)[O-])o1)[C@H]3c1cc(Br)cs1 ZINC000025159689 553801313 /nfs/dbraw/zinc/80/13/13/553801313.db2.gz UKGNYGZPLVFRMT-FQEVSTJZSA-N 0 0 502.346 5.290 50 5 KKBARN O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCCCCC1 ZINC000097951192 553807548 /nfs/dbraw/zinc/80/75/48/553807548.db2.gz OUGKYMAOARBJIW-UHFFFAOYSA-N 0 0 550.442 8.480 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(CCC(c3ccc(Br)cc3)=NN2c2ccccc2)S1 ZINC000097951226 553807801 /nfs/dbraw/zinc/80/78/01/553807801.db2.gz ZEYMCSLPTCRGRN-VWLOTQADSA-N 0 0 550.438 6.172 50 5 KKBARN CCCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1OCCC ZINC000025560883 553810381 /nfs/dbraw/zinc/81/03/81/553810381.db2.gz JOYWZKJLFIZJSM-UHFFFAOYSA-N 0 0 522.514 5.585 50 5 KKBARN CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(CCC(c3cc(C)ccc3C)=NN2c2ccccc2)S1 ZINC000097951755 553811172 /nfs/dbraw/zinc/81/11/72/553811172.db2.gz HEKFVSFGBWYDGC-NDEPHWFRSA-N 0 0 529.622 6.000 50 5 KKBARN COC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 ZINC000097951885 553811726 /nfs/dbraw/zinc/81/17/26/553811726.db2.gz UFWXEAXBHQRPNY-VWLOTQADSA-N 0 0 519.970 5.422 50 5 KKBARN CCc1ccc(C2=NN(c3ccccc3)[C@@]3(SC(C(C)=O)=NN3c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000097951825 553811752 /nfs/dbraw/zinc/81/17/52/553811752.db2.gz YXSIGIQRMZXNDN-HKBQPEDESA-N 0 0 547.640 6.696 50 5 KKBARN CCCCOC(=O)c1c2nc3ccccc3nc2n(CCCC)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000025583472 553812005 /nfs/dbraw/zinc/81/20/05/553812005.db2.gz CYKYGALFNQWMII-CCEZHUSRSA-N 0 0 515.570 5.902 50 5 KKBARN CC1(C)Cc2c3c(nc(N4CCCC4)c2CO1)sc1c3ncnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000097952154 553813393 /nfs/dbraw/zinc/81/33/93/553813393.db2.gz MZYHYYMNXPAJMK-UHFFFAOYSA-N 0 0 535.651 5.574 50 5 KKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000025783446 553814170 /nfs/dbraw/zinc/81/41/70/553814170.db2.gz NJCMHHBRVSAXBG-NZQKXSOJSA-N 0 0 514.763 6.262 50 5 KKBARN Oc1c2c(c(O)n1-c1ccc(Br)cc1)[C@@H](c1c3ccccc3cc3ccccc31)N(c1ccccc1)O2 ZINC000097954205 553822218 /nfs/dbraw/zinc/82/22/18/553822218.db2.gz IVXWRWYERCRTMU-MPFGFTFXSA-N 0 0 549.424 6.807 50 5 KKBARN COc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1OC ZINC000027521627 553827645 /nfs/dbraw/zinc/82/76/45/553827645.db2.gz BQRLLBRGPWPUQU-YBFXNURJSA-N 0 0 516.337 5.328 50 5 KKBARN COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2cc(Cl)ccc2C)c(Cl)c1 ZINC000027521563 553827721 /nfs/dbraw/zinc/82/77/21/553827721.db2.gz UNAQOTDYZQXFIF-SSDVNMTOSA-N 0 0 500.338 5.628 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(C)cc2)cc1Br ZINC000027522210 553828736 /nfs/dbraw/zinc/82/87/36/553828736.db2.gz QJRJGHATRPLPBH-BKUYFWCQSA-N 0 0 510.344 5.084 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(C)c(Cl)c2)c(Cl)c1 ZINC000027527424 553830261 /nfs/dbraw/zinc/83/02/61/553830261.db2.gz PHTKEFDSJJQXCU-JJFYIABZSA-N 0 0 500.338 5.628 50 5 KKBARN COc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000027532271 553831976 /nfs/dbraw/zinc/83/19/76/553831976.db2.gz KMJJYOISRVLHHJ-UHFFFAOYSA-N 0 0 518.491 6.613 50 5 KKBARN Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C(=O)C3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@@H](C)C[C@H]43)C2=O)cc1 ZINC000097956276 553837389 /nfs/dbraw/zinc/83/73/89/553837389.db2.gz ZHMPSVRXUUTODJ-ZBLYBZFDSA-N 0 0 538.604 5.559 50 5 KKBARN O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)c2)CC1 ZINC000029491432 553844918 /nfs/dbraw/zinc/84/49/18/553844918.db2.gz XENNTZHNJZEYNT-UHFFFAOYSA-N 0 0 566.017 5.577 50 5 KKBARN Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(-c5ccccc5)c5ccccc5c4=O)c3)CC2)c1 ZINC000029492447 553845666 /nfs/dbraw/zinc/84/56/66/553845666.db2.gz VYFOGSOJJPXOGS-UHFFFAOYSA-N 0 0 545.599 5.232 50 5 KKBARN CC(C)(C)c1ccc(C2=NN(c3ccccc3)[C@@]3(SC(c4ccc([N+](=O)[O-])cc4)=NN3c3ccccc3)c3ccccc32)cc1 ZINC000029493232 553846365 /nfs/dbraw/zinc/84/63/65/553846365.db2.gz KUOGZLRGKZXQJK-QNGWXLTQSA-N 0 0 609.755 8.890 50 5 KKBARN CCc1sc(NC(=O)c2cc3c(ccc4ccccc43)o/c2=N\c2cccc(C)c2C)nc1-c1ccc(C(C)C)cc1 ZINC000097957987 553850090 /nfs/dbraw/zinc/85/00/90/553850090.db2.gz HQQIZSLVHLFRCJ-OVJIMOTJSA-N 0 0 571.746 9.497 50 5 KKBARN C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000032578454 553869386 /nfs/dbraw/zinc/86/93/86/553869386.db2.gz WACWKDQGVQIMCZ-HNNXBMFYSA-N 0 0 500.577 5.073 50 5 KKBARN CCN(CC)C(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(-c1ccc(F)cc1)c2=O ZINC000033077903 553907808 /nfs/dbraw/zinc/90/78/08/553907808.db2.gz XMYXFXGMLOGONU-UHFFFAOYSA-N 0 0 506.559 5.207 50 5 KKBARN CCN(CC)C(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(-c1cccc(F)c1)c2=O ZINC000033077970 553908013 /nfs/dbraw/zinc/90/80/13/553908013.db2.gz MQPUPVIRKOEJDZ-UHFFFAOYSA-N 0 0 506.559 5.207 50 5 KKBARN Cc1cc(C)cc(-n2c(=O)c3ccc(C(=O)N4CCCC4)cc3nc2SCc2cccc([N+](=O)[O-])c2)c1 ZINC000033077979 553908017 /nfs/dbraw/zinc/90/80/17/553908017.db2.gz JLPDPGJPDLJWNL-UHFFFAOYSA-N 0 0 514.607 5.439 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1-c1c(C(=O)c2cccc([N+](=O)[O-])c2)ccc2ccccc21 ZINC000033353200 553923421 /nfs/dbraw/zinc/92/34/21/553923421.db2.gz RPHNJAFZSDLOIW-UHFFFAOYSA-N 0 0 552.542 7.938 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Br)cc1)c1ccccc1I ZINC000033353245 553923849 /nfs/dbraw/zinc/92/38/49/553923849.db2.gz DJRNSRXQXPUEGI-UHFFFAOYSA-N 0 0 537.151 5.809 50 5 KKBARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)o1 ZINC000033353467 553925497 /nfs/dbraw/zinc/92/54/97/553925497.db2.gz UJEATFBRNLNGFN-SJXDCSIJSA-N 0 0 640.515 6.258 50 5 KKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1 ZINC000033353877 553927249 /nfs/dbraw/zinc/92/72/49/553927249.db2.gz XBOOWIYMGAJMFT-UHFFFAOYSA-N 0 0 539.418 8.046 50 5 KKBARN C[C@H](C(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@@H]1C)N1C(=O)c2ccccc2C1=O ZINC000033353891 553927463 /nfs/dbraw/zinc/92/74/63/553927463.db2.gz KGWGLPOUBLASOV-IABYTQIASA-N 0 0 588.620 5.793 50 5 KKBARN COc1ccc(N(CCCN2C(=O)c3cccc4cccc(c43)C2=O)C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000033354266 553929189 /nfs/dbraw/zinc/92/91/89/553929189.db2.gz PDJZGMIOWQKAFM-UHFFFAOYSA-N 0 0 543.963 5.743 50 5 KKBARN COc1ccc(CCNc2cc(N3CCN(C(=O)c4cc(F)c(F)cc4Cl)CC3)ccc2[N+](=O)[O-])cc1OC ZINC000033354487 553930083 /nfs/dbraw/zinc/93/00/83/553930083.db2.gz MBLYXJXVHAOVLR-UHFFFAOYSA-N 0 0 560.985 5.161 50 5 KKBARN COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5c6ccccc6cc6ccccc65)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000097968618 553933809 /nfs/dbraw/zinc/93/38/09/553933809.db2.gz NLBYPIMAKPLPGJ-HRISCLKESA-N 0 0 580.709 6.642 50 5 KKBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3cc(Cl)cc(Cl)c3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000033356501 553942097 /nfs/dbraw/zinc/94/20/97/553942097.db2.gz JUUARJDDURZFIA-UHFFFAOYSA-N 0 0 560.438 6.454 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccco4)n3-c3ccc([N+](=O)[O-])cc3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000033356681 553943620 /nfs/dbraw/zinc/94/36/20/553943620.db2.gz HFEBXRVKDYSDDE-MHZLTWQESA-N 0 0 655.668 5.316 50 5 KKBARN COc1ccccc1N1CCN(C(=O)CSc2nc3ccc(Br)cc3c3nc4ccccc4n32)CC1 ZINC000033357843 553951404 /nfs/dbraw/zinc/95/14/04/553951404.db2.gz JSADRCITGHKDCB-UHFFFAOYSA-N 0 0 562.493 5.248 50 5 KKBARN CCOC(=O)CSc1ccc(C(=O)N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-] ZINC000033358217 553953646 /nfs/dbraw/zinc/95/36/46/553953646.db2.gz ALTVYPXWGGJCBP-HHHXNRCGSA-N 0 0 554.068 5.451 50 5 KKBARN O=[N+]([O-])c1cccc(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cs3)[C@@H](c3ccc(F)cc3)C2)c1 ZINC000033358433 553955733 /nfs/dbraw/zinc/95/57/33/553955733.db2.gz HRPMXCRUGMYSIL-HHHXNRCGSA-N 0 0 593.662 5.234 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F ZINC000033358560 553956553 /nfs/dbraw/zinc/95/65/53/553956553.db2.gz WXELPYPMLCMPQP-MJGOQNOKSA-N 0 0 626.386 7.459 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1cccs1 ZINC000033358535 553956561 /nfs/dbraw/zinc/95/65/61/553956561.db2.gz INLFRRYAVGJZQC-ZEKHAJRLSA-N 0 0 583.647 5.165 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)[C@H]3c2ccc(OCC)cc2)cc1 ZINC000097971169 553961118 /nfs/dbraw/zinc/96/11/18/553961118.db2.gz OVEBLQBUPDIOPA-UITCBPOKSA-N 0 0 560.050 7.482 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3)[C@@H]2C1 ZINC000097971231 553961656 /nfs/dbraw/zinc/96/16/56/553961656.db2.gz NEDRYBPZTOGQAA-NEBXMSRPSA-N 0 0 605.522 7.421 50 5 KKBARN CC(C)COc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)n1 ZINC000033765301 553972694 /nfs/dbraw/zinc/97/26/94/553972694.db2.gz YJTFAJACVACYDL-UHFFFAOYSA-N 0 0 509.925 5.922 50 5 KKBARN CC(C)c1ccccc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1cccc([N+](=O)[O-])c1 ZINC000097979608 553980804 /nfs/dbraw/zinc/98/08/04/553980804.db2.gz VVXVKXPGFALADD-OQKWZONESA-N 0 0 535.600 6.939 50 5 KKBARN O=C(COC(=O)c1c2c(nc3ccccc31)/C(=C\c1ccc3c(c1)OCO3)CC2)Nc1ccccc1[N+](=O)[O-] ZINC000097979720 553981643 /nfs/dbraw/zinc/98/16/43/553981643.db2.gz IOXQXGFEBUUAMU-AQTBWJFISA-N 0 0 523.501 5.154 50 5 KKBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1c2ccccc2nc2c1CCC/C2=C\c1ccc(F)cc1 ZINC000097979917 553983584 /nfs/dbraw/zinc/98/35/84/553983584.db2.gz ZUERTACYQZZDOS-PTGBLXJZSA-N 0 0 541.578 7.867 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000034703314 553993079 /nfs/dbraw/zinc/99/30/79/553993079.db2.gz WTCSQFIIUQPWLP-UCNGGQBMSA-N 0 0 507.924 6.963 50 5 KKBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=S)N1 ZINC000097981663 553996298 /nfs/dbraw/zinc/99/62/98/553996298.db2.gz CTPGXZZVPNWSDZ-RUZDIDTESA-N 0 0 545.024 5.532 50 5 KKBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=S)N1 ZINC000097981662 553996322 /nfs/dbraw/zinc/99/63/22/553996322.db2.gz CTPGXZZVPNWSDZ-VWLOTQADSA-N 0 0 545.024 5.532 50 5 KKBARN COc1ccc(N2CCCN(Cc3cccc(Cl)c3)C2=O)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000034739714 553998738 /nfs/dbraw/zinc/99/87/38/553998738.db2.gz HKHLTMXXKUOCFC-UHFFFAOYSA-N 0 0 508.962 5.650 50 5 KKBARN Cc1nn(-c2ccccc2Cl)c2c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)nn(-c3ccccc3Cl)c1O2 ZINC000097982467 554002537 /nfs/dbraw/zinc/00/25/37/554002537.db2.gz IQZCQVBGOSILNP-UHFFFAOYSA-N 0 0 532.387 7.176 50 5 KKBARN CCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000097983322 554008413 /nfs/dbraw/zinc/00/84/13/554008413.db2.gz AKSZYOCCHXPUBR-JZAKSMLXSA-N 0 0 570.602 6.737 50 5 KKBARN CC1(C)CC2=NN(c3ccccc3)[P@](=Nc3ccc([N+](=O)[O-])cc3)(N3CCOCC3)C2=C(N2CCOCC2)C1 ZINC000097983928 554013254 /nfs/dbraw/zinc/01/32/54/554013254.db2.gz QTDVXQJZMIPUDR-LDLOPFEMSA-N 0 0 550.600 5.830 50 5 KKBARN O=C(Oc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000097984141 554014292 /nfs/dbraw/zinc/01/42/92/554014292.db2.gz NEHDCDZAMVLQHH-UHFFFAOYSA-N 0 0 535.606 7.622 50 5 KKBARN O=C(Nc1ccc(C(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)(C(F)(F)F)C(F)(F)F)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000097984239 554015069 /nfs/dbraw/zinc/01/50/69/554015069.db2.gz NFEIFOXJPHGJGU-UHFFFAOYSA-N 0 0 647.353 5.749 50 5 KKBARN O=C1Oc2c3c4c(cc2[P@@](=Nc2ccccc2[N+](=O)[O-])(N2CCOCC2)N1c1ccc(Cl)c(Cl)c1)CCCN4CCC3 ZINC000097984316 554015778 /nfs/dbraw/zinc/01/57/78/554015778.db2.gz RNBBLJHCYIJTKO-HUESYALOSA-N 0 0 628.453 6.940 50 5 KKBARN O=C(NCc1ccc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1 ZINC000097984601 554017501 /nfs/dbraw/zinc/01/75/01/554017501.db2.gz OHBIUGGAPLLWGQ-UHFFFAOYSA-O 0 0 685.664 6.231 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)n1nc(NCc2cccc3ccccc32)nc1NCc1cccc2ccccc21 ZINC000097995314 554033903 /nfs/dbraw/zinc/03/39/03/554033903.db2.gz YTADVMRZWAKPFQ-UHFFFAOYSA-N 0 0 528.572 6.405 50 5 KKBARN Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)c1ccc(C)c([N+](=O)[O-])c1)C1CCCCC1 ZINC000035128929 554035234 /nfs/dbraw/zinc/03/52/34/554035234.db2.gz RFSXYSCBYLLDPE-UHFFFAOYSA-N 0 0 519.667 6.277 50 5 KKBARN O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3C2=O)cc1 ZINC000097995605 554036399 /nfs/dbraw/zinc/03/63/99/554036399.db2.gz JAZMCQXISXSEPK-UHFFFAOYSA-N 0 0 536.584 6.220 50 5 KKBARN COc1ccc(CCn2c(=O)c3c(=O)c4cc(Br)ccc4oc3nc2-c2ccc(Cl)cc2)cc1OC ZINC000097998525 554041680 /nfs/dbraw/zinc/04/16/80/554041680.db2.gz LUTHYYPWCZWCSJ-UHFFFAOYSA-N 0 0 567.823 5.846 50 5 KKBARN CCOc1ccc(Oc2cc(Oc3ccc(NC(=O)c4cc5n(n4)[C@@H](C(F)(F)F)C[C@@H](c4ccc(C)cc4)N5)cc3)cc([N+](=O)[O-])c2)cc1 ZINC000097999538 554043709 /nfs/dbraw/zinc/04/37/09/554043709.db2.gz BOUNPTJXZZACTC-XDFJSJKPSA-N 0 0 673.648 8.996 50 5 KKBARN COc1ccc(-c2nnc(Nc3ccc4c(c3)nc3c5ccccc5c(-c5ccc(C)cc5)nn43)c3ccccc32)cc1 ZINC000098000103 554048407 /nfs/dbraw/zinc/04/84/07/554048407.db2.gz XJAZIPCPBBAHIK-UHFFFAOYSA-N 0 0 558.645 8.374 50 5 KKBARN CCn1c2ccccc2c2cc(-n3c4nc5ccccc5nc4c4c3nc(C)n(Cc3ccc5c(c3)OCO5)c4=O)ccc21 ZINC000098000070 554048424 /nfs/dbraw/zinc/04/84/24/554048424.db2.gz PIVRWCPMSAIMRU-UHFFFAOYSA-N 0 0 578.632 6.497 50 5 KKBARN COc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n(-c3ccc(Cl)cc3)n2)cc1 ZINC000035725559 554068270 /nfs/dbraw/zinc/06/82/70/554068270.db2.gz OIKGIYMRRVVLGN-UHFFFAOYSA-N 0 0 517.973 5.072 50 5 KKBARN Cc1ccc(-c2nnc(Sc3ccc([N+](=O)[O-])cc3C(=O)NC34CC5CC(CC(C5)C3)C4)n2-c2ccccc2)c(Cl)c1 ZINC000098009012 554068695 /nfs/dbraw/zinc/06/86/95/554068695.db2.gz FEHGEDNDTZIJJP-UHFFFAOYSA-N 0 0 600.144 7.654 50 5 KKBARN O=C(Nc1ccc(-n2nc(OCc3ccc(F)cc3)nc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000098009936 554072707 /nfs/dbraw/zinc/07/27/07/554072707.db2.gz WIVXMVMUOMBJCI-UHFFFAOYSA-N 0 0 577.494 6.832 50 5 KKBARN O=C(Nc1ccc(-n2nc(OCc3ccc(F)cc3)nc2-c2cccc(C(F)(F)F)c2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000098009944 554072711 /nfs/dbraw/zinc/07/27/11/554072711.db2.gz AAQKYWNCOVNOEL-UHFFFAOYSA-N 0 0 577.494 6.832 50 5 KKBARN CC(C)Oc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000035807378 554076263 /nfs/dbraw/zinc/07/62/63/554076263.db2.gz KNWFBZMJNZTEPN-UHFFFAOYSA-N 0 0 511.460 5.901 50 5 KKBARN C[C@@H](NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)c1ccccc1 ZINC000035872629 554087297 /nfs/dbraw/zinc/08/72/97/554087297.db2.gz NQNTYNXQXZRLQC-SKCUWOTOSA-N 0 0 521.592 7.136 50 5 KKBARN C[C@H](NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)c1ccccc1 ZINC000035872628 554087406 /nfs/dbraw/zinc/08/74/06/554087406.db2.gz NQNTYNXQXZRLQC-RBISFHTESA-N 0 0 521.592 7.136 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCc1ccccn1 ZINC000035872653 554087624 /nfs/dbraw/zinc/08/76/24/554087624.db2.gz BGHYWGPFQSTEQQ-AREMUKBSSA-N 0 0 508.553 5.970 50 5 KKBARN Cc1ccc(C(=O)N2CCN(c3nc(-c4ccccc4)nc(C)c3Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000035887933 554089113 /nfs/dbraw/zinc/08/91/13/554089113.db2.gz MQEXHRLXVASRQP-UHFFFAOYSA-N 0 0 507.594 5.222 50 5 KKBARN Cc1nc(-c2cccc(F)c2)nc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1Cc1ccccc1 ZINC000035890396 554089911 /nfs/dbraw/zinc/08/99/11/554089911.db2.gz LVVMPGUTGGJJEZ-UHFFFAOYSA-N 0 0 511.557 5.053 50 5 KKBARN Cn1cc([C@H](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccc(Cl)cc2)c2ccccc21 ZINC000035891406 554090706 /nfs/dbraw/zinc/09/07/06/554090706.db2.gz GWBFPABJCJHBAX-RUZDIDTESA-N 0 0 503.002 5.611 50 5 KKBARN CC[C@@H](C)c1nc2sc3c(c2c(N2CCN(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC2)n1)CCCCC3 ZINC000035892410 554091224 /nfs/dbraw/zinc/09/12/24/554091224.db2.gz KTHRIHUUBHPBGB-MRXNPFEDSA-N 0 0 528.078 5.998 50 5 KKBARN CC(C)Cn1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2c1cccc2OCc1ccccc1 ZINC000035927682 554101121 /nfs/dbraw/zinc/10/11/21/554101121.db2.gz LPWHISSRGWDSDM-UHFFFAOYSA-N 0 0 512.610 5.747 50 5 KKBARN CC(C)COc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000098015737 554101802 /nfs/dbraw/zinc/10/18/02/554101802.db2.gz QOLDHRIXVWNJEU-UHFFFAOYSA-N 0 0 525.487 6.148 50 5 KKBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000098016514 554102095 /nfs/dbraw/zinc/10/20/95/554102095.db2.gz MMLQTYDLCWOBCE-UHFFFAOYSA-N 0 0 572.463 5.676 50 5 KKBARN Cc1ccccc1CSc1nnc([C@@H](C)NC(=O)COc2ccc(Cl)cc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000098016677 554102994 /nfs/dbraw/zinc/10/29/94/554102994.db2.gz RCCNJNRYIORLBX-GOSISDBHSA-N 0 0 538.029 5.686 50 5 KKBARN O=C(c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000098019644 554113524 /nfs/dbraw/zinc/11/35/24/554113524.db2.gz CUUXBZFYSWYITG-UHFFFAOYSA-N 0 0 563.630 5.494 50 5 KKBARN CCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000098019888 554115407 /nfs/dbraw/zinc/11/54/07/554115407.db2.gz VCCPQCFAXZZOPW-UHFFFAOYSA-N 0 0 539.654 5.106 50 5 KKBARN CCOC(=O)[C@@H]1CCCN(C(=O)C[C@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2cccc(F)c2)C1 ZINC000098021383 554118452 /nfs/dbraw/zinc/11/84/52/554118452.db2.gz RBVOUJRNSYIGFW-SQHAQQRYSA-N 0 0 557.622 6.061 50 5 KKBARN CCOC(=O)[C@@H]1CCCN(C(=O)C[C@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccc(F)cc2)C1 ZINC000098021482 554118993 /nfs/dbraw/zinc/11/89/93/554118993.db2.gz FZFWFVXVVUMXAM-SQHAQQRYSA-N 0 0 557.622 6.061 50 5 KKBARN Cn1cc([C@H](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2cccc(C(F)(F)F)c2)c2ccccc21 ZINC000098022850 554119734 /nfs/dbraw/zinc/11/97/34/554119734.db2.gz MVEOXXBRQWPSNI-RUZDIDTESA-N 0 0 536.554 5.976 50 5 KKBARN COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccccc2OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000098023176 554120518 /nfs/dbraw/zinc/12/05/18/554120518.db2.gz IEYVMQFMLMJZDS-UHFFFAOYSA-N 0 0 553.659 6.598 50 5 KKBARN Cc1ccc([C@@H](CC(=O)NCCc2ccccn2)c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1 ZINC000036000312 554127876 /nfs/dbraw/zinc/12/78/76/554127876.db2.gz RABCJDWGGYYGQS-MUUNZHRXSA-N 0 0 518.617 6.182 50 5 KKBARN Cc1ccccc1NC(=O)C1(NC(=O)c2cccc(N3C(=O)CS[C@@H]3c3ccc([N+](=O)[O-])cc3)c2)CCCCC1 ZINC000098044754 554129505 /nfs/dbraw/zinc/12/95/05/554129505.db2.gz YSIGIUVSYVETKJ-MUUNZHRXSA-N 0 0 558.660 5.753 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc([N+](=O)[O-])cc6)o5)nc34)c21 ZINC000098046141 554136177 /nfs/dbraw/zinc/13/61/77/554136177.db2.gz FXVSRTYDFCZKBJ-UHFFFAOYSA-N 0 0 526.456 5.962 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6cccc(C(F)(F)F)c6)o5)nc34)c21 ZINC000098046159 554136427 /nfs/dbraw/zinc/13/64/27/554136427.db2.gz IFMIQFRLMIHESR-UHFFFAOYSA-N 0 0 549.456 7.072 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(C5CCN(S(=O)(=O)c6ccc(Cl)cc6)CC5)nc34)c21 ZINC000098046171 554136436 /nfs/dbraw/zinc/13/64/36/554136436.db2.gz IPEGJUOKHGKRKS-UHFFFAOYSA-N 0 0 567.018 5.436 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccccc6Cc6ccccc6)o5)nc34)c21 ZINC000098046194 554136778 /nfs/dbraw/zinc/13/67/78/554136778.db2.gz OJLDAPSGMLSZDD-UHFFFAOYSA-N 0 0 553.594 7.563 50 5 KKBARN CCn1nc(-c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)cc1C(F)(F)F ZINC000098046249 554137357 /nfs/dbraw/zinc/13/73/57/554137357.db2.gz MUJQEHRZKZJBQJ-UHFFFAOYSA-N 0 0 515.471 6.394 50 5 KKBARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1[N+](=O)[O-] ZINC000098047042 554146145 /nfs/dbraw/zinc/14/61/45/554146145.db2.gz SOJBZAMFAGOKRP-HNVAQCFTSA-N 0 0 679.755 5.355 50 5 KKBARN COc1ccc(Br)cc1[C@H]1[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Br)c(C)c1 ZINC000098049944 554170349 /nfs/dbraw/zinc/17/03/49/554170349.db2.gz FNEVNWKBNYYHRI-FCHUYYIVSA-N 0 0 615.234 5.190 50 5 KKBARN COc1ccc(Br)cc1[C@@H]1[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Br)c(C)c1 ZINC000098049941 554170353 /nfs/dbraw/zinc/17/03/53/554170353.db2.gz FNEVNWKBNYYHRI-YADHBBJMSA-N 0 0 615.234 5.190 50 5 KKBARN COc1ccc(Br)cc1[C@@H]1[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000098049933 554170398 /nfs/dbraw/zinc/17/03/98/554170398.db2.gz OLCXXRUAXCGCML-RTWAWAEBSA-N 0 0 591.201 5.425 50 5 KKBARN CCCCOc1ccc([C@@H]2[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000098050055 554171614 /nfs/dbraw/zinc/17/16/14/554171614.db2.gz HUVNXLBAVAQCIH-RPWUZVMVSA-N 0 0 564.392 5.289 50 5 KKBARN CCOC(=O)c1ccc(-n2c3nc(SCC(=O)Nc4ccc(N(C)C)cc4)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000098050135 554172327 /nfs/dbraw/zinc/17/23/27/554172327.db2.gz FYLYEKIPTUYYOV-UHFFFAOYSA-N 0 0 614.778 6.591 50 5 KKBARN C[C@H]1C[C@@H](N(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c2ccccc2)c2ccccc2N1C(=O)Cc1ccccc1 ZINC000098050198 554172859 /nfs/dbraw/zinc/17/28/59/554172859.db2.gz IIIBMFAXUHDFLR-RBTNQOKQSA-N 0 0 596.108 8.219 50 5 KKBARN C[C@H]1C[C@H](N(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c2ccccc2)c2ccccc2N1C(=O)Cc1ccccc1 ZINC000098050196 554172902 /nfs/dbraw/zinc/17/29/02/554172902.db2.gz IIIBMFAXUHDFLR-KMRXNPHXSA-N 0 0 596.108 8.219 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc(O)cc2)n1-c1ccc(Cl)cc1[N+](=O)[O-] ZINC000100026104 554183658 /nfs/dbraw/zinc/18/36/58/554183658.db2.gz IWNQEVGTVAMBRH-XCVCLJGOSA-N 0 0 545.720 5.428 50 5 KKBARN O=[N+]([O-])c1cc2c(c(Nc3cccc(C(F)(F)F)c3)n(-c3cccc(C(F)(F)F)c3)[n+]2[O-])c([N+](=O)[O-])c1 ZINC000100091586 554211829 /nfs/dbraw/zinc/21/18/29/554211829.db2.gz LAPGUXQEZMSDHR-UHFFFAOYSA-N 0 0 527.337 5.862 50 5 KKBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000100097690 554218941 /nfs/dbraw/zinc/21/89/41/554218941.db2.gz VKTGCJVCOJANOJ-QFIPXVFZSA-N 0 0 520.895 6.087 50 5 KKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccccc3Br)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100136176 554226674 /nfs/dbraw/zinc/22/66/74/554226674.db2.gz ZQHCNAHTYQMQTP-HFESIUDZSA-N 0 0 567.528 6.337 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000100198062 554246142 /nfs/dbraw/zinc/24/61/42/554246142.db2.gz OPIMHWFSNWGFGD-FUFNRSNVSA-N 0 0 587.654 5.099 50 5 KKBARN Cc1cc2c(c(SCC(=O)Nc3ccc(Cl)cc3Cl)n1)C(=O)OC2=Cc1c[nH]nc1-c1cccc([N+](=O)[O-])c1 ZINC000100211279 554249201 /nfs/dbraw/zinc/24/92/01/554249201.db2.gz FGMBRFGKJHIPPU-ZVBGSRNCSA-N 0 0 582.425 6.394 50 5 KKBARN CCOC(=O)N1C=CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])[C@H]1c1nccn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000100217449 554251228 /nfs/dbraw/zinc/25/12/28/554251228.db2.gz CCPUPIGBQAXHQQ-HXUWFJFHSA-N 0 0 586.405 6.175 50 5 KKBARN CC(C)(C)CC(C)(C)c1ccc(N(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(C(C)(C)CC(C)(C)C)cc2)cc1 ZINC000100232476 554257494 /nfs/dbraw/zinc/25/74/94/554257494.db2.gz CLOCMRDQPYXVKP-UHFFFAOYSA-N 0 0 618.755 9.828 50 5 KKBARN O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1 ZINC000100233281 554257576 /nfs/dbraw/zinc/25/75/76/554257576.db2.gz DUCKDGSXOJDMQV-ONNFQVAWSA-N 0 0 545.854 6.529 50 5 KKBARN CCOc1ccc(N2C(=O)/C(=C\c3ccc(Br)s3)S(=O)(=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000100242043 554260729 /nfs/dbraw/zinc/26/07/29/554260729.db2.gz OOBAVDKGIKJFKX-JJEHFPDLSA-N 0 0 549.424 5.319 50 5 KKBARN COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000100278050 554276468 /nfs/dbraw/zinc/27/64/68/554276468.db2.gz YAHIXFYTHDCDNV-UHFFFAOYSA-N 0 0 572.260 5.379 50 5 KKBARN COC(=O)CCc1c(C)c2cc3cc(C)c(cc4cc(C)c(cc5nc(cc1n2)c(CCC(=O)OC)c5C)[nH]4)[nH]3 ZINC000100288430 554281531 /nfs/dbraw/zinc/28/15/31/554281531.db2.gz JDWKDJYBNJTDOW-UHFFFAOYSA-N 0 0 538.648 6.315 50 5 KKBARN Cc1ccc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccc(OC(F)F)cc2)cc1 ZINC000044088221 554301203 /nfs/dbraw/zinc/30/12/03/554301203.db2.gz MCODUFMKVVVQFI-UHFFFAOYSA-N 0 0 510.522 6.088 50 5 KKBARN O=c1/c(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)sc2nc3ccccc3n12 ZINC000050860284 554327624 /nfs/dbraw/zinc/32/76/24/554327624.db2.gz KEMRQCWNABCAMM-JMIUGGIZSA-N 0 0 517.872 5.830 50 5 KKBARN CC[C@@H](Sc1nc2cc(C(=O)NCc3ccccc3)ccc2c2nc3ccccc3n21)C(=O)Nc1ccc2c(c1)OCO2 ZINC000050861425 554328134 /nfs/dbraw/zinc/32/81/34/554328134.db2.gz SFOPREUNBJXJJI-GDLZYMKVSA-N 0 0 589.677 6.204 50 5 KKBARN CCOc1ccc(-n2c3nc(SCC(=O)Nc4cccc(OC)c4)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000050861839 554328147 /nfs/dbraw/zinc/32/81/47/554328147.db2.gz VZIWRUUPYDBYTK-UHFFFAOYSA-N 0 0 573.725 6.755 50 5 KKBARN CCOc1ccc(-n2c3nc(SCC(=O)c4cc5ccccc5oc4=O)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000050861842 554328173 /nfs/dbraw/zinc/32/81/73/554328173.db2.gz ULSHKMIDOAJOLI-UHFFFAOYSA-N 0 0 596.715 7.097 50 5 KKBARN COc1cccc(-n2c3nc(SCC(=O)Nc4ccc(OC)cc4OC)n4c5ccccc5nc4c3sc2=S)c1 ZINC000050861868 554328341 /nfs/dbraw/zinc/32/83/41/554328341.db2.gz VUGGGLJPOZYIPQ-UHFFFAOYSA-N 0 0 589.724 6.374 50 5 KKBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2ccccc21 ZINC000051103556 554329043 /nfs/dbraw/zinc/32/90/43/554329043.db2.gz XYQKTABQZALPJR-OAQYLSRUSA-N 0 0 526.540 6.238 50 5 KKBARN CC(C)(C)c1ccccc1NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1 ZINC000051103477 554329169 /nfs/dbraw/zinc/32/91/69/554329169.db2.gz MDYGGEPPAJCCRX-UHFFFAOYSA-N 0 0 528.556 6.981 50 5 KKBARN CC(C)Cc1nc2sc3c(ncn4c(SCC(=O)N[C@H](C)CCc5ccccc5)nnc34)c2c2c1CCCC2 ZINC000053319260 554336783 /nfs/dbraw/zinc/33/67/83/554336783.db2.gz ITZYSPXBGLDJKF-LJQANCHMSA-N 0 0 558.777 6.194 50 5 KKBARN O=C1S/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000100360560 554343171 /nfs/dbraw/zinc/34/31/71/554343171.db2.gz PPPBNYAUBKDZCM-WSDLNYQXSA-N 0 0 543.370 6.312 50 5 KKBARN COc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000100360927 554344125 /nfs/dbraw/zinc/34/41/25/554344125.db2.gz MSZBTNDEVGLOQZ-YDZHTSKRSA-N 0 0 521.507 5.327 50 5 KKBARN O=C1S/C(=C/c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000100361188 554344809 /nfs/dbraw/zinc/34/48/09/554344809.db2.gz CTIMPRVGVDOJEE-BHGWPJFGSA-N 0 0 521.957 6.627 50 5 KKBARN CN(c1ccccc1)c1nc(Nc2ccc(I)cc2)nc(/C=C/c2ccccc2)c1[N+](=O)[O-] ZINC000100371288 554356957 /nfs/dbraw/zinc/35/69/57/554356957.db2.gz BZPOTLLKDBCABM-SFQUDFHCSA-N 0 0 549.372 6.671 50 5 KKBARN O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000058506294 554364603 /nfs/dbraw/zinc/36/46/03/554364603.db2.gz IODFOBPZJQDETA-CILKRHGOSA-N 0 0 559.553 5.590 50 5 KKBARN O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCN(c3ccccc3Cl)CC2)cc1Nc1ccc(Br)cc1 ZINC000100386051 554364867 /nfs/dbraw/zinc/36/48/67/554364867.db2.gz XJLDDKKEHXSITR-UHFFFAOYSA-N 0 0 532.782 5.989 50 5 KKBARN Cc1ccc2nc(-c3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)cc3)cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000100395915 554368942 /nfs/dbraw/zinc/36/89/42/554368942.db2.gz YOMAUMDTGKVSOO-JWQCQUIFSA-N 0 0 575.577 5.614 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)nc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000100396592 554370502 /nfs/dbraw/zinc/37/05/02/554370502.db2.gz WBZSDDJTSRUVMT-UHFFFAOYSA-N 0 0 557.518 5.650 50 5 KKBARN O=C(COC(=O)c1ccccc1C(=O)N(c1ccccc1)c1ccccc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000100397886 554371710 /nfs/dbraw/zinc/37/17/10/554371710.db2.gz XPAFZZRFJOUUFJ-UHFFFAOYSA-N 0 0 572.573 7.405 50 5 KKBARN O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000100477872 554401154 /nfs/dbraw/zinc/40/11/54/554401154.db2.gz WMYCTLBVGLMKEO-UHFFFAOYSA-N 0 0 565.238 5.131 50 5 KKBARN O=C(c1ccc(-c2cc3ccccc3oc2=O)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000059608094 554410353 /nfs/dbraw/zinc/41/03/53/554410353.db2.gz OUULABIFPVWLJS-UHFFFAOYSA-N 0 0 523.467 5.349 50 5 KKBARN COc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccccc2[N+](=O)[O-])cc1OC ZINC000059612477 554412715 /nfs/dbraw/zinc/41/27/15/554412715.db2.gz RGLWONRCRJVCIR-XYOKQWHBSA-N 0 0 555.328 5.086 50 5 KKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000100563278 554418943 /nfs/dbraw/zinc/41/89/43/554418943.db2.gz LGLPEBUGUAXLBW-ODLFYWEKSA-N 0 0 545.733 5.329 50 5 KKBARN O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000059652103 554419326 /nfs/dbraw/zinc/41/93/26/554419326.db2.gz XMOXFAVRFWRAQJ-UHFFFAOYSA-N 0 0 525.530 5.286 50 5 KKBARN COc1ccc(Br)c(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(C)cc2C)c1 ZINC000100567332 554420424 /nfs/dbraw/zinc/42/04/24/554420424.db2.gz SMTVQMHOAYJRDN-QRVIBDJDSA-N 0 0 524.371 5.392 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(C)c(Cl)c1 ZINC000100569418 554420953 /nfs/dbraw/zinc/42/09/53/554420953.db2.gz FYFNGUSYEUFYNQ-NHDPSOOVSA-N 0 0 544.789 5.737 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C)c(C)c1 ZINC000100569393 554421024 /nfs/dbraw/zinc/42/10/24/554421024.db2.gz ALMUWVLPRPHQBX-XKZIYDEJSA-N 0 0 524.371 5.392 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2cc(C)cc(C)c2)cc1Br ZINC000100569576 554421377 /nfs/dbraw/zinc/42/13/77/554421377.db2.gz VYNKOIWFJXGMPS-XKZIYDEJSA-N 0 0 524.371 5.392 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(Cl)cc2Cl)cc1Br ZINC000100569668 554421415 /nfs/dbraw/zinc/42/14/15/554421415.db2.gz JXWMMLBGWASKNH-JMIUGGIZSA-N 0 0 565.207 6.082 50 5 KKBARN O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100571730 554422168 /nfs/dbraw/zinc/42/21/68/554422168.db2.gz JWNFIKSWOXYCSM-UHFFFAOYSA-N 0 0 519.682 5.913 50 5 KKBARN CCOc1ccc([C@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000100577678 554423551 /nfs/dbraw/zinc/42/35/51/554423551.db2.gz IBBVYFAYGFJVTB-VXKWHMMOSA-N 0 0 526.332 5.053 50 5 KKBARN O=C(CCCn1c2ccccc2c(=O)c2ccccc21)Nc1cc(Sc2ccc(F)cc2)cc([N+](=O)[O-])c1 ZINC000100659852 554438234 /nfs/dbraw/zinc/43/82/34/554438234.db2.gz MDZKFPHLUHOZOP-UHFFFAOYSA-N 0 0 527.577 6.772 50 5 KKBARN COc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3)C[C@H]2C)cc1 ZINC000100693809 554450513 /nfs/dbraw/zinc/45/05/13/554450513.db2.gz UKNXJQNIZVYFFY-DDMDEBRESA-N 0 0 547.611 6.830 50 5 KKBARN O=C(N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl ZINC000100695636 554451062 /nfs/dbraw/zinc/45/10/62/554451062.db2.gz NCWIGLRLEFQXQU-CQSZACIVSA-N 0 0 516.621 5.314 50 5 KKBARN COc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCC(C)C)=C(C)NC(C)=C2C(=O)OCC(C)C)cc1[N+](=O)[O-] ZINC000100738196 554461829 /nfs/dbraw/zinc/46/18/29/554461829.db2.gz LOHCUWJIDYBRFD-UHFFFAOYSA-N 0 0 602.688 6.089 50 5 KKBARN CC1=C(C(=O)OC(C)(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C(C(=O)OC(C)(C)C)=C(C)N1 ZINC000100738234 554461855 /nfs/dbraw/zinc/46/18/55/554461855.db2.gz DSZXJYPKZUGVNV-UHFFFAOYSA-N 0 0 572.662 6.366 50 5 KKBARN COc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OC(C)(C)C)=C(C)NC(C)=C2C(=O)OC(C)(C)C)cc1[N+](=O)[O-] ZINC000100738214 554461859 /nfs/dbraw/zinc/46/18/59/554461859.db2.gz KPFJXPFCXJBXJH-UHFFFAOYSA-N 0 0 602.688 6.374 50 5 KKBARN O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 ZINC000100740690 554462852 /nfs/dbraw/zinc/46/28/52/554462852.db2.gz GESWAYZBZIYREH-UHFFFAOYSA-N 0 0 529.803 6.233 50 5 KKBARN O=[N+]([O-])c1ccc(C2=NN(c3nc4ccc(Cl)cc4c(-c4ccccc4)n3)[C@H](c3ccccc3Cl)C2)cc1 ZINC000100814413 554475550 /nfs/dbraw/zinc/47/55/50/554475550.db2.gz KHULGWGRJNHAMB-MHZLTWQESA-N 0 0 540.410 7.868 50 5 KKBARN Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2-c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000100816759 554476771 /nfs/dbraw/zinc/47/67/71/554476771.db2.gz HUEOGPJOVUDLHZ-UHFFFAOYSA-N 0 0 588.543 5.303 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1-c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000100816741 554476804 /nfs/dbraw/zinc/47/68/04/554476804.db2.gz WOJPGZPSVSOWKI-UHFFFAOYSA-N 0 0 575.956 5.753 50 5 KKBARN COc1ccc(CC(=O)NCc2nnc(SCc3ccc(Br)cc3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100816833 554477031 /nfs/dbraw/zinc/47/70/31/554477031.db2.gz WEWDGTQRLCAAGT-UHFFFAOYSA-N 0 0 568.453 5.098 50 5 KKBARN C[C@H]1CC2=C(N=C3SC=C(c4cccc([N+](=O)[O-])c4)N3[C@@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1 ZINC000100817573 554477980 /nfs/dbraw/zinc/47/79/80/554477980.db2.gz GWLCTGUEUKEYNQ-DIJYRFEDSA-N 0 0 527.596 8.099 50 5 KKBARN O=C(C1=C2C(O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000100845025 554490921 /nfs/dbraw/zinc/49/09/21/554490921.db2.gz PQCZGDMCCXFVTA-KIHHCIJBSA-N 0 0 534.355 5.300 50 5 KKBARN O=C(c1ccc(CSc2nnc(-c3ccccc3[N+](=O)[O-])n2Cc2ccccc2)cc1)N1CCN(c2ccccc2F)CC1 ZINC000100898941 554514280 /nfs/dbraw/zinc/51/42/80/554514280.db2.gz GNHLGTYIMRHZHR-UHFFFAOYSA-N 0 0 608.699 6.295 50 5 KKBARN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000065735201 554527203 /nfs/dbraw/zinc/52/72/03/554527203.db2.gz OENHQHLEOONYIE-BVZAMQQESA-N 0 0 536.888 12.606 50 5 in-man KKBARN O=c1/c(=C\c2ccc([N+](=O)[O-])cc2)sc2n1[C@H](c1ccccc1)C1=C(N=2)/C(=C/c2ccccc2)CCC1 ZINC000067191220 554530244 /nfs/dbraw/zinc/53/02/44/554530244.db2.gz XEDBYECHYHTNLN-HGEFOKHXSA-N 0 0 505.599 5.391 50 5 KKBARN Cc1ccccc1C(=O)CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)C1=O ZINC000100947541 554535981 /nfs/dbraw/zinc/53/59/81/554535981.db2.gz LWZWLCFLLROCCK-PMERELPUSA-N 0 0 561.598 5.426 50 5 KKBARN CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000068568942 554539567 /nfs/dbraw/zinc/53/95/67/554539567.db2.gz MCSXGHLTXBACQB-FJUSNBNDSA-N 0 0 535.769 9.162 50 5 biogenic KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccccc2[N+](=O)[O-])n1-c1ccccc1Cl ZINC000100989981 554549834 /nfs/dbraw/zinc/54/98/34/554549834.db2.gz GOLBRTZBDAXXIX-FMIVXFBMSA-N 0 0 529.721 5.722 50 5 KKBARN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NC(=O)c4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000101002501 554553045 /nfs/dbraw/zinc/55/30/45/554553045.db2.gz GAMHRDIDRRSYDO-QFIPXVFZSA-N 0 0 502.918 5.157 50 5 KKBARN O=C(Nc1ccccc1Cl)C(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1ccccc1Cl ZINC000101007882 554555924 /nfs/dbraw/zinc/55/59/24/554555924.db2.gz KMGFDVJZGNTNDN-UHFFFAOYSA-N 0 0 522.344 6.822 50 5 KKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc21 ZINC000101057344 554569748 /nfs/dbraw/zinc/56/97/48/554569748.db2.gz XCXFITHVYXMDQP-UHFFFAOYSA-N 0 0 526.954 5.850 50 5 KKBARN Cc1ccccc1CSc1nnc([C@H](C)NC(=O)c2ccc(Br)cc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000101066207 554573098 /nfs/dbraw/zinc/57/30/98/554573098.db2.gz DKPGXVNQTZSQDL-KRWDZBQOSA-N 0 0 552.454 6.030 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Br)cc4)o3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000101084566 554580301 /nfs/dbraw/zinc/58/03/01/554580301.db2.gz HLZGPFAMGMVLRE-DSNGMDLFSA-N 0 0 560.360 5.668 50 5 KKBARN CC(=O)N1N=C(c2cccc(Br)c2)O[C@@H]1c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000101100373 554587373 /nfs/dbraw/zinc/58/73/73/554587373.db2.gz NCFWCBKBJPUKCC-JOCHJYFZSA-N 0 0 527.287 5.297 50 5 KKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(C(F)(F)F)c1)N1CCc2ccccc21 ZINC000101139943 554652491 /nfs/dbraw/zinc/65/24/91/554652491.db2.gz KXZGQNRMEZHQHF-UHFFFAOYSA-N 0 0 524.524 6.148 50 5 KKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)(F)F)cc1)Nc1nccs1 ZINC000101140186 554652738 /nfs/dbraw/zinc/65/27/38/554652738.db2.gz VSFYNULLPQNENJ-UHFFFAOYSA-N 0 0 521.502 5.533 50 5 KKBARN Cc1csc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccc(OC(F)(F)F)cc2)n1 ZINC000101140189 554652769 /nfs/dbraw/zinc/65/27/69/554652769.db2.gz PELZAXOQMSANMX-UHFFFAOYSA-N 0 0 535.529 5.842 50 5 KKBARN O=C(NCc1ccccc1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(Cc1ccccc1)c2=O ZINC000101179655 554666046 /nfs/dbraw/zinc/66/60/46/554666046.db2.gz RQTFXKJUSLCQOL-UHFFFAOYSA-N 0 0 536.613 5.575 50 5 KKBARN COc1ccc(NC(=O)c2ccc3c(c2)nc(SCc2cccc([N+](=O)[O-])c2)n(C2CCCCC2)c3=O)cc1OC ZINC000101179891 554666479 /nfs/dbraw/zinc/66/64/79/554666479.db2.gz DGQDAQCKDRVFNH-UHFFFAOYSA-N 0 0 574.659 6.372 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)Nc1ccccc1C ZINC000101346879 554737374 /nfs/dbraw/zinc/73/73/74/554737374.db2.gz ANUVNPWPCPQFAG-OYKKKHCWSA-N 0 0 533.562 5.166 50 5 KKBARN O=c1[nH]n(C2CCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3cc4cc5c(cc4[nH]c3=O)OCO5)c12 ZINC000101407759 554762422 /nfs/dbraw/zinc/76/24/22/554762422.db2.gz MHDZQAGCTKIRET-UHFFFAOYSA-N 0 0 524.533 5.874 50 5 KKBARN CCc1ccc(NC(=O)[C@H](CC)Sc2nc3cc(OC)c(OC)cc3c3nc(-c4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000101421227 554767074 /nfs/dbraw/zinc/76/70/74/554767074.db2.gz GCEHMXRTTHYIOU-VWLOTQADSA-N 0 0 572.647 5.942 50 5 KKBARN COc1cc2nc(SCC(=O)Nc3cc(Cl)ccc3C)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000101421265 554767358 /nfs/dbraw/zinc/76/73/58/554767358.db2.gz LADOAUQJCBLASW-UHFFFAOYSA-N 0 0 565.011 5.563 50 5 KKBARN COc1cc(-c2nc(NC(C)=O)c3c(=O)oc4ccccc4c3n2)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000101488088 554785552 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CC[C@H](C)NC(=O)c1nn(-c2cccc(C)c2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)(C)C)c1C ZINC000102033240 554868279 /nfs/dbraw/zinc/86/82/79/554868279.db2.gz PCWXEQFXXGIZJL-KRWDZBQOSA-N 0 0 557.673 5.103 50 5 KKBARN CC[C@@H](C)NC(=O)c1nn(-c2cccc(C)c2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N[C@H](C)CC)c1C ZINC000102033306 554868338 /nfs/dbraw/zinc/86/83/38/554868338.db2.gz GTTDTNHVLFDKDE-QZTJIDSGSA-N 0 0 557.673 5.103 50 5 KKBARN CC[C@@H](C)NC(=O)c1nn(-c2cccc(C)c2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N[C@@H](C)CC)c1C ZINC000102033297 554868350 /nfs/dbraw/zinc/86/83/50/554868350.db2.gz GTTDTNHVLFDKDE-MSOLQXFVSA-N 0 0 557.673 5.103 50 5 KKBARN O=C(Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccc4c(c3)S(=O)(=O)c3ccccc3-4)[nH]2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000102040121 554869620 /nfs/dbraw/zinc/86/96/20/554869620.db2.gz UEDQFFQYNUWTIY-UHFFFAOYSA-N 0 0 599.624 7.351 50 5 KKBARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(C)cc3)cnn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102120719 554883499 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O=C(Nc1ccc(Cc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)c([N+](=O)[O-])c2)cc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000102242664 554903295 /nfs/dbraw/zinc/90/32/95/554903295.db2.gz OTNOTJMFPHNYKS-UHFFFAOYSA-N 0 0 586.473 5.415 50 5 KKBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cc(-c2ccc(Br)cc2)nc2ccccc21 ZINC000102280358 554906857 /nfs/dbraw/zinc/90/68/57/554906857.db2.gz ZXUVMBUITNTJAN-UHFFFAOYSA-N 0 0 536.381 7.281 50 5 KKBARN C[C@H](Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000102429999 554926792 /nfs/dbraw/zinc/92/67/92/554926792.db2.gz TUMBISDAFHBJMV-AWEZNQCLSA-N 0 0 522.949 6.538 50 5 KKBARN COc1ccc(CSc2nnc3c4c5c(sc4n4c(SCc6ccc(OC)cc6)nnc4n23)C[C@H](C(C)(C)C)CC5)cc1 ZINC000102430304 554926800 /nfs/dbraw/zinc/92/68/00/554926800.db2.gz YJMYVPVZNUVJQI-OAQYLSRUSA-N 0 0 630.865 7.740 50 5 KKBARN CCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000102436019 554928078 /nfs/dbraw/zinc/92/80/78/554928078.db2.gz KYAMLCVITBOMNT-PMERELPUSA-N 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CCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1 ZINC000102659821 555000105 /nfs/dbraw/zinc/00/01/05/555000105.db2.gz XZJYARVSIANNGT-AREMUKBSSA-N 0 0 578.448 5.922 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102744126 555035298 /nfs/dbraw/zinc/03/52/98/555035298.db2.gz GUCSZVFFEVMVRB-CCDWMCETSA-N 0 0 533.899 5.698 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc2ccccc2c1 ZINC000102744243 555035494 /nfs/dbraw/zinc/03/54/94/555035494.db2.gz WEYAEDVRPLAJQN-UBFVSLLYSA-N 0 0 534.355 6.106 50 5 KKBARN COc1ccc(CCNC(=O)CSc2nc3cc(C(=O)NCc4ccccc4)ccc3c3nc4ccccc4n32)cc1OC ZINC000102744526 555035714 /nfs/dbraw/zinc/03/57/14/555035714.db2.gz YKIWMTNMZCWGGF-UHFFFAOYSA-N 0 0 605.720 5.434 50 5 KKBARN COc1ccc(CCNC(=O)c2ccc3c4nc5ccccc5n4c(SCC(=O)NC4CCCCC4)nc3c2)cc1OC ZINC000102744543 555035779 /nfs/dbraw/zinc/03/57/79/555035779.db2.gz UWUJJARXRDBGIG-UHFFFAOYSA-N 0 0 597.741 5.566 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@H]2C(=O)N1Cc1ccccc1 ZINC000102746292 555038716 /nfs/dbraw/zinc/03/87/16/555038716.db2.gz HKAFWWXDHNSTMU-TWJOJJKGSA-N 0 0 529.936 5.555 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102766785 555055458 /nfs/dbraw/zinc/05/54/58/555055458.db2.gz VOSIDTGGCYSXFF-PWRODBHTSA-N 0 0 518.740 5.606 50 5 KKBARN O=C(c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000102770009 555057504 /nfs/dbraw/zinc/05/75/04/555057504.db2.gz XHMHSGDWLVTKMI-GDLZYMKVSA-N 0 0 578.521 7.600 50 5 KKBARN CCOC(=O)c1ccc(CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000102773524 555062284 /nfs/dbraw/zinc/06/22/84/555062284.db2.gz BBRDOUNWCVDNCB-UHFFFAOYSA-N 0 0 523.394 5.469 50 5 KKBARN CC[C@H](C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000102849466 555084748 /nfs/dbraw/zinc/08/47/48/555084748.db2.gz HDLSBWFCMSPUSP-NRFANRHFSA-N 0 0 537.613 5.026 50 5 KKBARN CC[C@@H](C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000102850741 555085559 /nfs/dbraw/zinc/08/55/59/555085559.db2.gz YJXCMJOISQPAHJ-HXUWFJFHSA-N 0 0 553.681 5.494 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)N1c3ccccc3N=C(Nc3ccc(Cl)c([N+](=O)[O-])c3)C1=N2 ZINC000102872219 555102702 /nfs/dbraw/zinc/10/27/02/555102702.db2.gz LBYOKNOJMLZRKX-NDEPHWFRSA-N 0 0 578.007 7.677 50 5 KKBARN O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1 ZINC000102877148 555106690 /nfs/dbraw/zinc/10/66/90/555106690.db2.gz FHJDUXIIMCMZBY-VJGNERBWSA-N 0 0 604.402 6.172 50 5 KKBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102877567 555107000 /nfs/dbraw/zinc/10/70/00/555107000.db2.gz SUUFERUYZMLAHJ-NLDZOOGBSA-N 0 0 614.010 5.836 50 5 KKBARN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102894972 555133493 /nfs/dbraw/zinc/13/34/93/555133493.db2.gz BWYFQTHFDLOHJB-OLUZHXLYSA-N 0 0 585.572 6.018 50 5 KKBARN COc1cc(C(=O)OCc2nc(-c3ccccc3Cl)no2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000102900218 555139696 /nfs/dbraw/zinc/13/96/96/555139696.db2.gz KZTANUYVNTYURP-UHFFFAOYSA-N 0 0 516.293 6.110 50 5 KKBARN C[S@@](=O)(=NP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1 ZINC000102921145 555146502 /nfs/dbraw/zinc/14/65/02/555146502.db2.gz VSIMHFSSALKBBS-BHVANESWSA-N 0 0 538.387 5.069 50 5 KKBARN CCCCCCNc1sc(C(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)c(N)c1C(=O)Nc1cccc2ccccc21 ZINC000102929683 555155503 /nfs/dbraw/zinc/15/55/03/555155503.db2.gz GHJDFPYJIWGZMW-MHZLTWQESA-N 0 0 575.691 6.159 50 5 KKBARN CCCCCOC(=O)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1c(C)c(Cc3ccc4c(c3)OCO4)sc12 ZINC000102939506 555168326 /nfs/dbraw/zinc/16/83/26/555168326.db2.gz DWNDSRYCVSIKAL-UHFFFAOYSA-N 0 0 554.628 5.914 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@@](=Nc1ccccc1[N+](=O)[O-])(N1CCOCC1)N(C)C(c1cccs1)=N2 ZINC000102940868 555169566 /nfs/dbraw/zinc/16/95/66/555169566.db2.gz UPXACLPKZJGZHD-QNGWXLTQSA-N 0 0 547.581 5.495 50 5 KKBARN CCCn1nc2ccccc2c1[P@@](=Nc1cc([N+](=O)[O-])ccc1C)(Oc1ccc(Br)cc1)C(C)(C)C ZINC000102940773 555169619 /nfs/dbraw/zinc/16/96/19/555169619.db2.gz RVDBKKHTRIPIMW-PSXMRANNSA-N 0 0 569.440 8.376 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C)C(c1cccs1)=N2 ZINC000102940869 555169641 /nfs/dbraw/zinc/16/96/41/555169641.db2.gz SAJRBOZHRYXRBS-DIPNUNPCSA-N 0 0 547.581 5.495 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2 ZINC000102940945 555169970 /nfs/dbraw/zinc/16/99/70/555169970.db2.gz YLYGPRGXERVGBN-RRHRGVEJSA-N 0 0 559.542 5.572 50 5 KKBARN C[C@@H]1N(C)c2cc(NC(=O)c3cccs3)c([P@@](=O)(Nc3ccccc3[N+](=O)[O-])N3CCOCC3)cc2C1(C)C ZINC000102941617 555170119 /nfs/dbraw/zinc/17/01/19/555170119.db2.gz RMEATOQVOHWSIB-DCDFMGFMSA-N 0 0 569.624 5.287 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000102956344 555173996 /nfs/dbraw/zinc/17/39/96/555173996.db2.gz VPRGRGQLRLNGBU-IOGDKGLISA-N 0 0 540.834 7.992 50 5 KKBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102973819 555183550 /nfs/dbraw/zinc/18/35/50/555183550.db2.gz ODVUFQBIYPEETO-MPFGFTFXSA-N 0 0 579.565 5.182 50 5 KKBARN Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1S(=O)(=O)Nc1ccc(F)cc1 ZINC000102975272 555185058 /nfs/dbraw/zinc/18/50/58/555185058.db2.gz NXUFAWYMQFRBAM-AWEZNQCLSA-N 0 0 569.489 5.046 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 ZINC000102975583 555185608 /nfs/dbraw/zinc/18/56/08/555185608.db2.gz WYJOTHUUDYILGG-ZDUSSCGKSA-N 0 0 601.943 5.260 50 5 KKBARN C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000102975667 555186043 /nfs/dbraw/zinc/18/60/43/555186043.db2.gz SHVWJUDABUOHMI-LLVKDONJSA-N 0 0 607.255 6.193 50 5 KKBARN CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000102984437 555190242 /nfs/dbraw/zinc/19/02/42/555190242.db2.gz CMTGAKJIPHTCIN-UHFFFAOYSA-N 0 0 566.083 6.923 50 5 KKBARN CCOc1ccc(-n2c(=O)c3c(nc2S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)sc2c3CCCC2)cc1 ZINC000102997891 555197102 /nfs/dbraw/zinc/19/71/02/555197102.db2.gz VAPDXCLAKODBHH-OAHLLOKOSA-N 0 0 585.107 6.406 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc([N+](=O)[O-])c1)NCc1ccco1 ZINC000103021677 555213167 /nfs/dbraw/zinc/21/31/67/555213167.db2.gz KZDVGWJBIVAZIU-VWLOTQADSA-N 0 0 524.533 5.937 50 5 KKBARN COc1ccccc1CN(CCc1c[nH]c2ccccc12)C(=O)CN(C(=O)c1ccc(C)c([N+](=O)[O-])c1)C(C)C ZINC000103027249 555217110 /nfs/dbraw/zinc/21/71/10/555217110.db2.gz CDXKJMWVNYVDIE-UHFFFAOYSA-N 0 0 542.636 5.515 50 5 KKBARN Cc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(CCC(C)C)C(=O)c3ccc([N+](=O)[O-])cc3Cl)c(=O)c2c1 ZINC000103035056 555222323 /nfs/dbraw/zinc/22/23/23/555222323.db2.gz HDOFBBXZDHLGSS-UHFFFAOYSA-N 0 0 590.076 6.380 50 5 KKBARN COc1ccc(CCN(Cc2cccs2)C(=O)CN(CC(C)C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000103035426 555222638 /nfs/dbraw/zinc/22/26/38/555222638.db2.gz QLDIINSYWKGTBV-GXDHUFHOSA-N 0 0 565.692 5.443 50 5 KKBARN Cc1ccccc1C(=O)N1CCCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4[N+](=O)[O-])n32)CC1 ZINC000103052210 555234405 /nfs/dbraw/zinc/23/44/05/555234405.db2.gz VNQFMDMDUARQOJ-UHFFFAOYSA-N 0 0 541.999 5.167 50 5 KKBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 ZINC000103060690 555241922 /nfs/dbraw/zinc/24/19/22/555241922.db2.gz WXDIRWQFXYJAIR-SSEXGKCCSA-N 0 0 548.599 5.883 50 5 KKBARN CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(C)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103064092 555244760 /nfs/dbraw/zinc/24/47/60/555244760.db2.gz OQMUDUYSRTVCAD-FONQCXKLSA-N 0 0 548.643 6.472 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)c5cccc(F)c5)CC4)n3c2)c1 ZINC000103065762 555246115 /nfs/dbraw/zinc/24/61/15/555246115.db2.gz ODHNTTITBVFRSB-UHFFFAOYSA-N 0 0 579.632 6.072 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)COCc5ccccc5)CC4)n3c2)c1 ZINC000103065677 555246129 /nfs/dbraw/zinc/24/61/29/555246129.db2.gz HZFSDDPSBSDBBO-UHFFFAOYSA-N 0 0 605.695 5.836 50 5 KKBARN CCCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(F)cc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103068739 555249415 /nfs/dbraw/zinc/24/94/15/555249415.db2.gz NYNQSDGVMOQHOU-VWLOTQADSA-N 0 0 530.021 5.865 50 5 KKBARN Cc1ccc(NC(=O)[C@H](Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)c(Cl)c2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000103079475 555258112 /nfs/dbraw/zinc/25/81/12/555258112.db2.gz UWXLIZLTONZMOV-RUZDIDTESA-N 0 0 591.480 7.325 50 5 KKBARN C[C@@H](OC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000103079820 555258320 /nfs/dbraw/zinc/25/83/20/555258320.db2.gz MGXXJKCYRCFGDD-CTBJKRMSSA-N 0 0 551.555 5.933 50 5 KKBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1c2c(nc3ccccc31)/C(=C\c1cccs1)CC2 ZINC000103083283 555262133 /nfs/dbraw/zinc/26/21/33/555262133.db2.gz GFAUOYZAYXRHMO-SILNSSARSA-N 0 0 515.590 7.400 50 5 KKBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c1Cc1ccc(Cl)cc1 ZINC000103084216 555263140 /nfs/dbraw/zinc/26/31/40/555263140.db2.gz KQAPQLJYHOZVNG-UHFFFAOYSA-N 0 0 562.457 6.220 50 5 KKBARN O=[N+]([O-])c1cccc(-c2ccc3nc(-c4ccccc4)c(CN4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)n3c2)c1 ZINC000103087425 555266066 /nfs/dbraw/zinc/26/60/66/555266066.db2.gz DYXHPWRAMNBOTB-UHFFFAOYSA-N 0 0 588.089 5.736 50 5 KKBARN COc1ccc(C(=O)N2CCN(Cc3c(-c4ccc(OC)cc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn43)CC2)cc1 ZINC000103087362 555266099 /nfs/dbraw/zinc/26/60/99/555266099.db2.gz SVQYRKWYFRSFOB-UHFFFAOYSA-N 0 0 577.641 5.552 50 5 KKBARN COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000103088090 555266911 /nfs/dbraw/zinc/26/69/11/555266911.db2.gz MDFUAEVLYTZLFK-CTBJKRMSSA-N 0 0 602.043 6.875 50 5 KKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc21 ZINC000103093421 555272281 /nfs/dbraw/zinc/27/22/81/555272281.db2.gz UQLGJKPUKUIIBU-UHFFFAOYSA-N 0 0 523.448 5.216 50 5 KKBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(OC)cc1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000103093647 555272567 /nfs/dbraw/zinc/27/25/67/555272567.db2.gz DUAAVJAQKOZLJM-AREMUKBSSA-N 0 0 584.551 5.089 50 5 KKBARN Cc1ccc(NC(=O)C2=C(C)N=C3SCCCN3[C@@H]2c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)c(C)c1 ZINC000103097533 555274782 /nfs/dbraw/zinc/27/47/82/555274782.db2.gz UOGBBTRNQVETKF-QILGZMJESA-N 0 0 581.698 6.626 50 5 KKBARN CCOC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1C)n2Cc1ccc(C(F)(F)F)cc1 ZINC000103104046 555281409 /nfs/dbraw/zinc/28/14/09/555281409.db2.gz SGOVONDOOLLKEG-UHFFFAOYSA-N 0 0 529.540 6.789 50 5 KKBARN O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000103111127 555285240 /nfs/dbraw/zinc/28/52/40/555285240.db2.gz UWSPTYVBRIHUMX-VWLOTQADSA-N 0 0 592.391 6.260 50 5 KKBARN Cc1nn(-c2ccccc2)c2nc(Cc3ccccc3)nc(N3CCN(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)c12 ZINC000103119459 555289609 /nfs/dbraw/zinc/28/96/09/555289609.db2.gz SMWFRZWNHUSAEA-UHFFFAOYSA-N 0 0 568.037 5.239 50 5 KKBARN COc1ccc(CCN(Cc2sccc2C)C(=O)CN(CC(C)C)C(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000103123932 555291780 /nfs/dbraw/zinc/29/17/80/555291780.db2.gz YKPATVYEVAEXLT-UHFFFAOYSA-N 0 0 553.681 5.352 50 5 KKBARN COc1cc(NC(=O)CSC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2)c(C)cc1[N+](=O)[O-] ZINC000103132422 555301908 /nfs/dbraw/zinc/30/19/08/555301908.db2.gz QZRQYPQOVKGTCS-NHDPSOOVSA-N 0 0 560.588 5.065 50 5 KKBARN Cc1nn(-c2ccc(F)cc2)c2nc(Cc3ccccc3)nc(N3CCCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)c12 ZINC000103147273 555314051 /nfs/dbraw/zinc/31/40/51/555314051.db2.gz GBISDQDHWOBMIX-UHFFFAOYSA-N 0 0 565.609 5.115 50 5 KKBARN COc1ccc(CN(CC(C)C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000103147985 555314659 /nfs/dbraw/zinc/31/46/59/555314659.db2.gz ZMDRVDJHKZBUML-GXDHUFHOSA-N 0 0 592.592 6.088 50 5 KKBARN COc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)C(=O)N(c3cc(C)ccc3OC)C2=O)cc1 ZINC000103151914 555317589 /nfs/dbraw/zinc/31/75/89/555317589.db2.gz NBSVGCWSUMQLLP-UHFFFAOYSA-N 0 0 610.648 6.162 50 5 KKBARN Cc1ccc(N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000103182826 555329623 /nfs/dbraw/zinc/32/96/23/555329623.db2.gz VQAZZUBSABUKIC-UHFFFAOYSA-N 0 0 542.514 6.195 50 5 KKBARN O=C(N[C@@H](Cc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1)c1cc(Cl)cc(Cl)c1 ZINC000103197636 555335789 /nfs/dbraw/zinc/33/57/89/555335789.db2.gz GMJMHRYGDYFLQY-MHZLTWQESA-N 0 0 604.519 7.488 50 5 KKBARN COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000103200490 555337206 /nfs/dbraw/zinc/33/72/06/555337206.db2.gz LVMOHZZEAFACTL-UHFFFAOYSA-N 0 0 590.098 5.077 50 5 KKBARN Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1[N+](=O)[O-] ZINC000103219406 555340784 /nfs/dbraw/zinc/34/07/84/555340784.db2.gz SKUXFSCDLOVGIB-FQEVSTJZSA-N 0 0 521.986 5.055 50 5 KKBARN COc1ccccc1NC(=O)C1=C(C)N=C2SCCCN2[C@H]1c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1 ZINC000103219101 555340845 /nfs/dbraw/zinc/34/08/45/555340845.db2.gz BCRNMNYOSJDMHN-CHGQMLAJSA-N 0 0 583.670 6.018 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(Cc3ccccc3)nc3sc4c(c32)CCCC4)CC1 ZINC000103225000 555341453 /nfs/dbraw/zinc/34/14/53/555341453.db2.gz YXGAVVVTBXQAEF-UHFFFAOYSA-N 0 0 528.638 5.423 50 5 KKBARN O=C(c1cccs1)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000103360368 555364581 /nfs/dbraw/zinc/36/45/81/555364581.db2.gz CBHPMWZNKFCHTL-UHFFFAOYSA-N 0 0 558.063 6.249 50 5 KKBARN CO[C@@H]1CCC[C@@H](C(=O)N2CCN(Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(Cl)c5)cn43)CC2)C1 ZINC000103360277 555364681 /nfs/dbraw/zinc/36/46/81/555364681.db2.gz GBGXWFCRQFFNMZ-UFHPHHKVSA-N 0 0 588.108 6.079 50 5 KKBARN O=C(c1cccc(F)c1)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000103360351 555364702 /nfs/dbraw/zinc/36/47/02/555364702.db2.gz MIRRKSQIDKGWLS-UHFFFAOYSA-N 0 0 570.024 6.327 50 5 KKBARN Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)c5ccccc5F)CC4)n3c2)c1 ZINC000103372638 555367669 /nfs/dbraw/zinc/36/76/69/555367669.db2.gz RJFLWTCPJBWUCW-UHFFFAOYSA-N 0 0 563.633 6.290 50 5 KKBARN O=C(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103372983 555368061 /nfs/dbraw/zinc/36/80/61/555368061.db2.gz CXULTXDBVSRDET-UHFFFAOYSA-N 0 0 585.586 6.553 50 5 KKBARN CO[C@H]1CCC[C@@H](C(=O)N2CCN(Cc3c(-c4ccccc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn43)CC2)C1 ZINC000103373032 555368139 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CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12C(c1cccc([N+](=O)[O-])c1)[C@@]21C(=O)N(c2ccc(Cl)cc2)N=C1C ZINC000137030093 571450052 /nfs/dbraw/zinc/45/00/52/571450052.db2.gz UHLTVAZBFJEBIE-SVBPBHIXSA-N 0 0 548.386 5.817 50 5 KKBARN CC1=C(c2ccccc2)O[C@@]2(c3cccc([N+](=O)[O-])c3)C[C@@H](c3ccccc3)N(C(=O)c3ccccc3)c3ccccc3N2C1=O ZINC000137063776 571450205 /nfs/dbraw/zinc/45/02/05/571450205.db2.gz RREAVHTUKSEIOG-HCJVMEMPSA-N 0 0 607.666 8.034 50 5 KKBARN CC(C)(c1ccc(Oc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1)c1ccc(Oc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1 ZINC000150343901 571459218 /nfs/dbraw/zinc/45/92/18/571459218.db2.gz UOSAHDZDAXQPGV-UHFFFAOYSA-N 0 0 798.721 9.735 50 5 KKBARN O=c1c2ccccc2c(-c2ccc(Cl)cc2)nn1-c1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-] ZINC000150346398 571460345 /nfs/dbraw/zinc/46/03/45/571460345.db2.gz KFTCYKRVWBKJQT-UHFFFAOYSA-N 0 0 636.517 5.779 50 5 KKBARN O=C(NC(=S)Nc1ccc2oc(-c3cc(-c4ccccc4)nc4ccccc43)nc2c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000150348187 571461106 /nfs/dbraw/zinc/46/11/06/571461106.db2.gz BRYNZKQRJUFUEV-UHFFFAOYSA-N 0 0 630.686 6.582 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000150376134 571466360 /nfs/dbraw/zinc/46/63/60/571466360.db2.gz HIXSWTDUCDIQOM-ZJTZAHLKSA-N 0 0 786.557 5.419 50 5 KKBARN O=c1/c(=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000150385668 571468954 /nfs/dbraw/zinc/46/89/54/571468954.db2.gz PMXUFLSGIZBVNE-YVBHXKDBSA-N 0 0 735.479 7.392 50 5 KKBARN O=C1S/C(=C\c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000150386438 571469240 /nfs/dbraw/zinc/46/92/40/571469240.db2.gz XYXWVOYNAHZUGX-NHDPSOOVSA-N 0 0 716.266 6.759 50 5 KKBARN Cc1c(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2-c2ccc(F)cc2)cccc1[N+](=O)[O-] ZINC000150387931 571470511 /nfs/dbraw/zinc/47/05/11/571470511.db2.gz QSFOIHGNNKKZLX-MHZLTWQESA-N 0 0 673.727 6.224 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1-c1ccc(Br)cc1)CCC2 ZINC000150390057 571472272 /nfs/dbraw/zinc/47/22/72/571472272.db2.gz ARVYVXZOPZODMY-UHFFFAOYSA-N 0 0 699.609 5.634 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1-c1ccc(F)cc1)CCC2 ZINC000150390063 571472275 /nfs/dbraw/zinc/47/22/75/571472275.db2.gz ZFEUBCSBNHGMKM-UHFFFAOYSA-N 0 0 638.703 5.011 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1-c1cccc(Cl)c1)CCC2 ZINC000150390234 571472558 /nfs/dbraw/zinc/47/25/58/571472558.db2.gz JEGMVLBTQREZQI-UHFFFAOYSA-N 0 0 655.158 5.525 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1Cc1ccccc1)CCCC2 ZINC000150390256 571472679 /nfs/dbraw/zinc/47/26/79/571472679.db2.gz YNRGAGKPGRSOPN-UHFFFAOYSA-N 0 0 634.740 5.012 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1Cc1ccccc1)CCC2 ZINC000150391016 571473280 /nfs/dbraw/zinc/47/32/80/571473280.db2.gz XHHIWIXGGVPOQT-SFHVURJKSA-N 0 0 634.740 5.011 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1-c1ccccc1OC)CCC2 ZINC000150391291 571473490 /nfs/dbraw/zinc/47/34/90/571473490.db2.gz ZNUIPXRWHXMYDI-SFHVURJKSA-N 0 0 664.766 5.269 50 5 KKBARN COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(OC)ccc2N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1(C)C ZINC000150393223 571474995 /nfs/dbraw/zinc/47/49/95/571474995.db2.gz NCNGRUQEPSFVCX-XNTDXEJSSA-N 0 0 754.817 5.234 50 5 KKBARN COc1ccc(-c2ccc(/C=c3\sc4n(c3=O)[C@@H](c3ccc(Cl)cc3)C(C(=O)Nc3ccccc3)=C(C)N=4)o2)c([N+](=O)[O-])c1 ZINC000150396960 571476799 /nfs/dbraw/zinc/47/67/99/571476799.db2.gz PYHUDCURZDWCLP-PKYOQBLNSA-N 0 0 627.078 5.704 50 5 KKBARN O=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(C(=O)Nc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000150403782 571478888 /nfs/dbraw/zinc/47/88/88/571478888.db2.gz LHVZRHYQKFFEKE-UHFFFAOYSA-N 0 0 622.684 8.310 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(S(=O)(=O)c5ccc(NC(C)=O)cc5)CC4)n3c2)c1 ZINC000150405167 571479256 /nfs/dbraw/zinc/47/92/56/571479256.db2.gz VDKJUUFQAAEOHO-UHFFFAOYSA-N 0 0 654.749 5.440 50 5 KKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc(OC)c3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150409653 571481954 /nfs/dbraw/zinc/48/19/54/571481954.db2.gz UXODKCZRKAEDDL-NDEPHWFRSA-N 0 0 683.772 5.654 50 5 KKBARN CCOc1ccc(-n2c(CNC(=O)c3ccc([N+](=O)[O-])cc3)nnc2SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(OC)cc2)cc1 ZINC000150411310 571483843 /nfs/dbraw/zinc/48/38/43/571483843.db2.gz STLDWNGQAPMHJW-GDLZYMKVSA-N 0 0 697.799 6.044 50 5 KKBARN Cc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2C)cc1 ZINC000150411565 571483852 /nfs/dbraw/zinc/48/38/52/571483852.db2.gz HRIOENZWRNINLW-SANMLTNESA-N 0 0 662.570 5.503 50 5 KKBARN Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2cccc(C)c2)cc1 ZINC000150411521 571483907 /nfs/dbraw/zinc/48/39/07/571483907.db2.gz PLRWPEQGDDEDMG-LJAQVGFWSA-N 0 0 665.801 6.562 50 5 KKBARN CCOc1ccc(-n2c(CNC(=O)c3cccc([N+](=O)[O-])c3C)nnc2SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)cc1 ZINC000150411554 571483937 /nfs/dbraw/zinc/48/39/37/571483937.db2.gz WWZRLFFQBXMVMG-LJAQVGFWSA-N 0 0 699.790 6.483 50 5 KKBARN O=C(CSc1nnc2c3c4c(sc3n3c(SCC(=O)c5ccc(Cl)cc5)nnc3n12)CCCCC4)c1ccc(Cl)cc1 ZINC000150411580 571483966 /nfs/dbraw/zinc/48/39/66/571483966.db2.gz BNMVIPUBADTSDA-UHFFFAOYSA-N 0 0 653.642 7.512 50 5 KKBARN COc1ccccc1C(=O)NCc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000150411818 571484145 /nfs/dbraw/zinc/48/41/45/571484145.db2.gz HWURPVZCLYMFPN-SANMLTNESA-N 0 0 671.736 5.785 50 5 KKBARN O=c1c2cc(Cc3ccc4nc(-c5ccccc5)n(-c5cccc([N+](=O)[O-])c5)c(=O)c4c3)ccc2nc(-c2ccccc2)n1-c1cccc([N+](=O)[O-])c1 ZINC000150413398 571484705 /nfs/dbraw/zinc/48/47/05/571484705.db2.gz RLEDUPADOAEMRE-UHFFFAOYSA-N 0 0 698.695 7.826 50 5 KKBARN O=C(Nc1ccc(-c2ccnc(-c3ccc(NC(=O)c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)cc3)n2)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000150414347 571485036 /nfs/dbraw/zinc/48/50/36/571485036.db2.gz JOYHKALRDSGXAH-UHFFFAOYSA-N 0 0 744.720 9.716 50 5 KKBARN O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccc2c(c1)Cc1cc(N3C(=O)c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4C3=O)ccc1-2 ZINC000150415994 571485665 /nfs/dbraw/zinc/48/56/65/571485665.db2.gz HMHMVNMBGBBPCV-UHFFFAOYSA-N 0 0 730.645 8.260 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@@H]2[C@@H]1c1ccc(Br)cc1 ZINC000150420947 571487278 /nfs/dbraw/zinc/48/72/78/571487278.db2.gz ZDNBRCBWQVHZMF-IOGDKGLISA-N 0 0 629.736 8.210 50 5 KKBARN O=C(CSc1ccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000150428607 571492165 /nfs/dbraw/zinc/49/21/65/571492165.db2.gz NXKUMUBCSLHUBJ-NJZRLIGZSA-N 0 0 701.786 8.119 50 5 KKBARN COc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4cc5c(cc4nc3SCc3cccc([N+](=O)[O-])c3)OCO5)cc2)cc1OC ZINC000150430238 571493124 /nfs/dbraw/zinc/49/31/24/571493124.db2.gz CJDGSGAKNKTCLO-UHFFFAOYSA-N 0 0 654.701 5.364 50 5 KKBARN CC(C)[C@@H]1Cc2c(sc3c2c2nnc(SCC(=O)c4ccc(Cl)cc4)n2c2nnc(SCC(=O)c4ccc(Cl)cc4)n23)CO1 ZINC000150432670 571494204 /nfs/dbraw/zinc/49/42/04/571494204.db2.gz QNCAPGAMLCSVSB-QHCPKHFHSA-N 0 0 683.668 7.341 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000150436364 571496308 /nfs/dbraw/zinc/49/63/08/571496308.db2.gz CWSVCPDOJGYHEP-UUQNIDNHSA-N 0 0 620.459 6.213 50 5 KKBARN CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCc3ccccc3)=C(C)NC(C)=C2C(=O)OCc2ccccc2)cc1[N+](=O)[O-] ZINC000150438730 571497063 /nfs/dbraw/zinc/49/70/63/571497063.db2.gz FICJDYREDFYRCM-UHFFFAOYSA-N 0 0 684.749 7.568 50 5 KKBARN COc1ccc(CCN(Cc2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)Cc2ccc(C(C)(C)C)cc2)cc1OC ZINC000150441828 571498626 /nfs/dbraw/zinc/49/86/26/571498626.db2.gz CGDKHSRUCPDFOI-UHFFFAOYSA-N 0 0 657.837 6.573 50 5 KKBARN COc1ccc(CCNC(=O)CCCCCn2c(=O)c3cc4c(cc3nc2SCc2ccc([N+](=O)[O-])cc2)OCO4)cc1OC ZINC000150443497 571499396 /nfs/dbraw/zinc/49/93/96/571499396.db2.gz XVTBYIHIWJUBPV-UHFFFAOYSA-N 0 0 634.711 5.262 50 5 KKBARN O=c1/c(=C/c2cc(I)cc(I)c2O)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000150445277 571500427 /nfs/dbraw/zinc/50/04/27/571500427.db2.gz BTTUDEKMLJVGSQ-IZBTWGKQSA-N 0 0 733.325 5.142 50 5 KKBARN COc1cccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc([N+](=O)[O-])cc2)c1OC ZINC000150447407 571501283 /nfs/dbraw/zinc/50/12/83/571501283.db2.gz UJKDWLNEQCQPCK-QHCPKHFHSA-N 0 0 673.733 5.247 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2cc(C)ccc2C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000150455541 571504348 /nfs/dbraw/zinc/50/43/48/571504348.db2.gz NWEJFLDUQGGIGC-UHFFFAOYSA-N 0 0 673.670 5.468 50 5 KKBARN O=C(Nc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1Cl ZINC000150460285 571505890 /nfs/dbraw/zinc/50/58/90/571505890.db2.gz CCKAUCZJLLXLSE-NOZRDPDXSA-N 0 0 653.139 5.248 50 5 KKBARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000150462372 571506541 /nfs/dbraw/zinc/50/65/41/571506541.db2.gz YNZOZJAUIPXSIW-NXVZURFXSA-N 0 0 624.451 6.541 50 5 KKBARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000150462377 571506560 /nfs/dbraw/zinc/50/65/60/571506560.db2.gz YNZOZJAUIPXSIW-QPKLKHIXSA-N 0 0 624.451 6.541 50 5 KKBARN COc1cc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3N=C3C(Cl)=CC(Cl)=CN32)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000150464143 571507611 /nfs/dbraw/zinc/50/76/11/571507611.db2.gz PUDNKYVOESALKE-MUUNZHRXSA-N 0 0 652.516 6.825 50 5 KKBARN COc1cc([C@H]2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OS(=O)(=O)c1cc(C)ccc1C ZINC000150467804 571508256 /nfs/dbraw/zinc/50/82/56/571508256.db2.gz QQNJPDOGIDYWEW-HKBQPEDESA-N 0 0 664.700 6.723 50 5 KKBARN COc1ccccc1Nc1ccc(S(=O)(=O)CS(=O)(=O)c2ccc(Nc3ccccc3OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000150478028 571511367 /nfs/dbraw/zinc/51/13/67/571511367.db2.gz PHBPNKOIZJNHIR-UHFFFAOYSA-N 0 0 628.641 5.213 50 5 KKBARN CC(=O)c1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)C(=Cc4ccc([N+](=O)[O-])cc4)NC(=O)c4ccccc4)c3)C2=O)cc1 ZINC000150483076 571513798 /nfs/dbraw/zinc/51/37/98/571513798.db2.gz IBQBGBYNSSARRW-BLIVLRGHSA-N 0 0 634.670 5.631 50 5 KKBARN COc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)cc2c1OCO2 ZINC000150484830 571515300 /nfs/dbraw/zinc/51/53/00/571515300.db2.gz XNMDGEPMZDDYMH-JLSAEOQRSA-N 0 0 666.668 5.166 50 5 KKBARN Cc1ccc(N2C(=O)C(Nc3ccc(Br)cc3)=C(Sc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C2=O)cc1C ZINC000150485916 571516216 /nfs/dbraw/zinc/51/62/16/571516216.db2.gz UKHPQRKJUGAKAG-UHFFFAOYSA-N 0 0 643.519 7.216 50 5 KKBARN COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000150502483 571518921 /nfs/dbraw/zinc/51/89/21/571518921.db2.gz YZVBDKSNARAFSN-KFOJKGMOSA-N 0 0 762.025 7.073 50 5 KKBARN O=c1/c(=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000150506905 571519167 /nfs/dbraw/zinc/51/91/67/571519167.db2.gz KIJLPEKHZWVIST-OIUASMPBSA-N 0 0 747.440 7.470 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2ccc(C)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000150506875 571519172 /nfs/dbraw/zinc/51/91/72/571519172.db2.gz PAOPIWYYLCQCMA-UHFFFAOYSA-N 0 0 629.617 5.579 50 5 KKBARN COCCn1c(=N)c(C(=O)Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccc(OC)cc3)s2)cc2c1nc1ccc(C)cn1c2=O ZINC000150574072 571521514 /nfs/dbraw/zinc/52/15/14/571521514.db2.gz VFFYZIXYDWLELW-UHFFFAOYSA-N 0 0 649.733 5.029 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000150648532 571525283 /nfs/dbraw/zinc/52/52/83/571525283.db2.gz WHUILLXMHGBPRO-OYUWMTPXSA-N 0 0 650.463 5.176 50 5 KKBARN CCCCOCCOc1c2cc3cc4c(cc3cc2cc2c(=O)cc(N3CC[C@@H](O)C3)c(=O)c21)cc1c(=O)cc(N2CCC(O)CC2)c(=O)c1c4OCCOCCCC ZINC000150663767 571528478 /nfs/dbraw/zinc/52/84/78/571528478.db2.gz FNXPXVRGDMDWLD-MGBGTMOVSA-N 0 0 804.937 5.692 50 5 KKBARN Cc1ccccc1C(=O)CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O ZINC000169621107 571554400 /nfs/dbraw/zinc/55/44/00/571554400.db2.gz YXEFWAQUKNJZFZ-LJAQVGFWSA-N 0 0 547.571 5.118 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3)[C@@H]2C1 ZINC000225137940 571650978 /nfs/dbraw/zinc/65/09/78/571650978.db2.gz PPNVQVKTXJOTAB-SFMONGNRSA-N 0 0 565.413 7.493 50 5 KKBARN Cc1ccc(C(=O)COc2ccc3c(C)cc(=O)oc3c2C2=Nc3ccccc3N[C@H](c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000261492681 572110870 /nfs/dbraw/zinc/11/08/70/572110870.db2.gz IZUCWSYMHJNCAX-NDEPHWFRSA-N 0 0 573.605 7.257 50 5 KKBARN COc1cc2ccc3c(CCN(C)C(=O)c4cc(OC)c5c(c4)OCCCO5)cc(OC)c(OC)c3c2cc1OC ZINC000263585935 572121090 /nfs/dbraw/zinc/12/10/90/572121090.db2.gz NYZSMPVPUPLOBG-UHFFFAOYSA-N 0 0 561.631 5.512 50 5 KKBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000227057230 572148092 /nfs/dbraw/zinc/14/80/92/572148092.db2.gz AZARJFNQYOMLRF-UPRLRBBYSA-N 0 0 644.434 5.636 50 5 KKBARN COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)c([C@H](C)OC)c4C)c([C@@H](C)OC)c3C ZINC000334157037 572152549 /nfs/dbraw/zinc/15/25/49/572152549.db2.gz ZODWYWCABWZFSJ-RPWUZVMVSA-N 0 0 654.808 7.730 50 5 KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5ccc6c(c5)oc(=O)c5ccccc65)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1 ZINC000229598936 572155211 /nfs/dbraw/zinc/15/52/11/572155211.db2.gz HCSFRBRVRMVEBY-GCPIFTORSA-N 0 0 652.916 10.668 50 5 biogenic KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccco1)[C@@]21C(=O)Nc2ccccc21 ZINC000229895574 572166798 /nfs/dbraw/zinc/16/67/98/572166798.db2.gz IIGHFBBSFNYSHR-OAJQQGRKSA-N 0 0 545.551 5.434 50 5 KKBARN CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2c3ccc4c(c3CC[C@]21C)CC[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C4 ZINC000230045312 572181135 /nfs/dbraw/zinc/18/11/35/572181135.db2.gz FNAULHYKPTWGRS-UVKXNDLZSA-N 0 0 576.734 8.372 50 5 KKBARN O=C(C1=C2C(O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@H]2[C@@H]2C=Cc3c4ccccc4ccc3N12)c1ccccc1 ZINC000230057850 572181840 /nfs/dbraw/zinc/18/18/40/572181840.db2.gz QHFYVXFTSTVDLU-WOHWVRMTSA-N 0 0 549.970 5.674 50 5 KKBARN CC(C)[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 ZINC000239309551 572193577 /nfs/dbraw/zinc/19/35/77/572193577.db2.gz HROWTBLKVBYFHV-FZIICQDISA-N 0 0 696.348 5.251 50 5 KKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](C[N+](=O)[O-])c1ccccc1 ZINC000239425699 572195057 /nfs/dbraw/zinc/19/50/57/572195057.db2.gz VAMMHMBTLSBKCE-BERLRIKGSA-N 0 0 507.652 8.152 50 5 KKBARN CC(C)Oc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000239432784 572195554 /nfs/dbraw/zinc/19/55/54/572195554.db2.gz WKWUYGYTWGQGKR-ZCYQVOJMSA-N 0 0 508.372 6.387 50 5 KKBARN Cc1ccc(S(=O)(=O)[N-]c2ccccc2-c2nnc(-c3ccc(C[N@+]4(C)CCc5[nH]c6ccccc6c5C4)cc3)o2)cc1 ZINC000245245149 572216916 /nfs/dbraw/zinc/21/69/16/572216916.db2.gz AKLJCWOUCOJXAM-KDXMTYKHSA-N 0 0 590.729 6.697 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(-c4ccc(Cl)c(Cl)c4)o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000245245177 572217291 /nfs/dbraw/zinc/21/72/91/572217291.db2.gz BFUMWFUBEKUPJU-ISJGIBHGSA-N 0 0 584.799 6.866 50 5 KKBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccc([N+](=O)[O-])cc4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000245247577 572221077 /nfs/dbraw/zinc/22/10/77/572221077.db2.gz WHORAWYKUZATPJ-OZNIXHKMSA-N 0 0 549.539 5.174 50 5 KKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](OC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cccnc1 ZINC000245283977 572225106 /nfs/dbraw/zinc/22/51/06/572225106.db2.gz PKTFPGQPPNKCBQ-LXOVUGATSA-N 0 0 699.826 8.830 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3cc([N+](=O)[O-])ccc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]2C1 ZINC000245311313 572229467 /nfs/dbraw/zinc/22/94/67/572229467.db2.gz NCHSUHDONALJLJ-ZHICHNDXSA-N 0 0 554.861 8.238 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247309987 572241315 /nfs/dbraw/zinc/24/13/15/572241315.db2.gz IBCZGCCENCMFBC-YGGCMVMVSA-N 0 0 576.008 6.104 50 5 KKBARN O=C(c1cccs1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247312118 572241365 /nfs/dbraw/zinc/24/13/65/572241365.db2.gz ITCOWSBAYTXBHQ-BYBRNZAOSA-N 0 0 547.592 5.512 50 5 KKBARN O=C(c1ccc(Cl)cc1Cl)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247335642 572241588 /nfs/dbraw/zinc/24/15/88/572241588.db2.gz QOTPHVVLIPXXEX-LUIYPFIDSA-N 0 0 610.453 6.883 50 5 KKBARN O=C(c1ccc(Cl)cc1Cl)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247335652 572241599 /nfs/dbraw/zinc/24/15/99/572241599.db2.gz QOTPHVVLIPXXEX-UPOHCCNUSA-N 0 0 610.453 6.883 50 5 KKBARN O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247358535 572241792 /nfs/dbraw/zinc/24/17/92/572241792.db2.gz YPPHDLHIAYXVKH-LUIYPFIDSA-N 0 0 576.008 6.230 50 5 KKBARN O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247353574 572241828 /nfs/dbraw/zinc/24/18/28/572241828.db2.gz WSGLHCKEQPBWEB-YGGCMVMVSA-N 0 0 576.008 6.104 50 5 KKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@]3(C)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000248034724 572252811 /nfs/dbraw/zinc/25/28/11/572252811.db2.gz QNCVYRUNQBYGKH-PXDATVDWSA-N 0 0 524.371 5.791 50 5 KKBARN CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21C(C)=NN(c2ccc(C)cc2)C1=O ZINC000248079844 572253248 /nfs/dbraw/zinc/25/32/48/572253248.db2.gz COQYXQQDYVMWJJ-AKGBAPHPSA-N 0 0 507.550 5.127 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Br)cc3)N3c4cc(Cl)ccc4C=C[C@@H]23)C1O ZINC000248133716 572254768 /nfs/dbraw/zinc/25/47/68/572254768.db2.gz LZDUQVIBVQDPDJ-KMAVCZJNSA-N 0 0 608.832 5.292 50 5 KKBARN CCCCOc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4c5ccccc5C=C[C@H]34)C2O)cc1 ZINC000248142679 572255255 /nfs/dbraw/zinc/25/52/55/572255255.db2.gz CMICDHUVEMGCEC-WXIAYYLYSA-N 0 0 537.572 5.046 50 5 KKBARN Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1 ZINC000248154987 572255981 /nfs/dbraw/zinc/25/59/81/572255981.db2.gz LFXOAIZPQLAAIT-YRAGKPRHSA-N 0 0 555.590 5.885 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C(=O)c1ccc(F)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000248329627 572258123 /nfs/dbraw/zinc/25/81/23/572258123.db2.gz DPAPWPGRWVQXGD-AOFBEVEVSA-N 0 0 573.580 5.980 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccccc1Cl)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@]21C(=O)Nc2ccccc21 ZINC000248337419 572258261 /nfs/dbraw/zinc/25/82/61/572258261.db2.gz PWVRXKYEONVPMP-CTMYTVLESA-N 0 0 590.035 6.494 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C(=O)c1cccs1)[C@@]21C(=O)Nc2ccccc21 ZINC000248334050 572258284 /nfs/dbraw/zinc/25/82/84/572258284.db2.gz KUEKYYDBCBGJPW-WPQKMFINSA-N 0 0 561.619 5.903 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccc(Cl)cc1Cl)[C@]21C(=O)Nc2ccccc21 ZINC000248337838 572258287 /nfs/dbraw/zinc/25/82/87/572258287.db2.gz QKIIMVJPMJSBIP-YUAOJYLXSA-N 0 0 624.480 7.148 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccc(Cl)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000248337211 572258288 /nfs/dbraw/zinc/25/82/88/572258288.db2.gz PNPZEWJZMSIVKO-YUAOJYLXSA-N 0 0 590.035 6.494 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccccc1)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@]21C(=O)Nc2ccccc21 ZINC000248341998 572258439 /nfs/dbraw/zinc/25/84/39/572258439.db2.gz XDOZNDVVDYOVBN-YUAOJYLXSA-N 0 0 555.590 5.841 50 5 KKBARN CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000248376252 572258571 /nfs/dbraw/zinc/25/85/71/572258571.db2.gz CBXSBQLRTDYRMY-NLCLVCPQSA-N 0 0 585.616 5.975 50 5 KKBARN CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000252370328 572260201 /nfs/dbraw/zinc/26/02/01/572260201.db2.gz XNSAOEIVFPMTFN-GSFCIGPDSA-N 0 0 583.644 6.403 50 5 KKBARN COc1ccc(/C=C2\CCCC3=C2N=c2sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n2[C@@H]3c2ccc(OC)cc2)cc1 ZINC000252614427 572268607 /nfs/dbraw/zinc/26/86/07/572268607.db2.gz JJCOIPWPCWJDCS-MQPXPXQXSA-N 0 0 565.651 5.408 50 5 KKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(=O)c(=Cc3ccccc3OCc3cccc([N+](=O)[O-])c3)sc2=N1 ZINC000252670632 572276269 /nfs/dbraw/zinc/27/62/69/572276269.db2.gz LFCVMBAPPVIDNR-HKBQPEDESA-N 0 0 637.117 6.015 50 5 KKBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000252672098 572277485 /nfs/dbraw/zinc/27/74/85/572277485.db2.gz PGBMRVNWWUOCNX-MUUNZHRXSA-N 0 0 669.634 5.535 50 5 KKBARN COc1cc(C=c2sc3n(c2=O)[C@@H](c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000252672267 572277702 /nfs/dbraw/zinc/27/77/02/572277702.db2.gz PTJSQLMMPYEKSG-XIFFEERXSA-N 0 0 636.129 6.468 50 5 KKBARN Cc1ccc2c(c1)N1[C@@H](C=C2)[C@]2(C(=O)Nc3ccccc32)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)c1ccccc1 ZINC000253487869 572290859 /nfs/dbraw/zinc/29/08/59/572290859.db2.gz SETJNAPNEKCWEW-AOFBEVEVSA-N 0 0 555.590 5.759 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3C=Cc4ccccc4N3[C@H](C(=O)OC(c3ccccc3)c3ccccc3)[C@H]2C1=O ZINC000253488185 572291436 /nfs/dbraw/zinc/29/14/36/572291436.db2.gz YZABQCDDSCIHOQ-SPQIZYAFSA-N 0 0 585.616 5.626 50 5 KKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253537528 572300149 /nfs/dbraw/zinc/30/01/49/572300149.db2.gz MCSXGHLTXBACQB-QHXJOSOTSA-N 0 0 535.769 9.162 50 5 KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC[C@]5(C)[C@H]3CC[C@]21C ZINC000257348395 572321224 /nfs/dbraw/zinc/32/12/24/572321224.db2.gz FGAOHUMBQGSZQZ-BDSRQGRRSA-N 0 0 596.765 8.281 50 5 KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC[C@]5(C)[C@@H]3CC[C@@]21C ZINC000257348397 572321299 /nfs/dbraw/zinc/32/12/99/572321299.db2.gz FGAOHUMBQGSZQZ-KTBFVKFOSA-N 0 0 596.765 8.281 50 5 KKBARN 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@@]2(Cl)C1 ZINC000257348729 572321369 /nfs/dbraw/zinc/32/13/69/572321369.db2.gz IEVVBUBYACFXQB-WDFUSLFYSA-N 0 0 510.159 7.656 50 5 KKBARN 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CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)/C=C\c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000102928582 1070963546 /nfs/dbraw/zinc/96/35/46/1070963546.db2.gz DMGUHELCQUBQIA-BAARTPPXSA-N 0 0 551.643 7.229 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1\C=NN(c2ccccc2)[P@@]1(=Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102943712 1070981090 /nfs/dbraw/zinc/98/10/90/1070981090.db2.gz QOLMVMFRUHRHJQ-PFPGJMLISA-N 0 0 533.572 7.813 50 5 KKBARN CC(C)(C)c1ccc(N(CCCN2C(=O)c3cccc4cccc(c43)C2=O)C(=O)/C=C\c2cccc([N+](=O)[O-])c2)cc1 ZINC000102946162 1070982282 /nfs/dbraw/zinc/98/22/82/1070982282.db2.gz GOFNARBDUPKBAD-RGEXLXHISA-N 0 0 561.638 6.778 50 5 KKBARN O=C(COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1cccc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 ZINC000108120564 1071080184 /nfs/dbraw/zinc/08/01/84/1071080184.db2.gz GCODDWNURPPSSJ-OYKKKHCWSA-N 0 0 536.628 6.962 50 5 KKBARN O=C(c1cc(-c2ccccc2)nc2ccccc21)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000097984257 1071162578 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O=[N+]([O-])c1ccc(-c2csc(NP(=O)(/C=C(/Cl)c3ccccc3)/C=C(/Cl)c3ccccc3)n2)cc1 ZINC000105306673 1071338910 /nfs/dbraw/zinc/33/89/10/1071338910.db2.gz ZYQGGQZCWKJUEZ-QAOSGDJLSA-N 0 0 542.384 8.883 50 5 KKBARN Cc1ccc([P@@](/C=C2/N(C)c3ccccc3C2(C)C)(=NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2Br)o1 ZINC000097984778 1072841064 /nfs/dbraw/zinc/84/10/64/1072841064.db2.gz PXZVVROGUUQINO-VIPFPHQESA-N 0 0 735.391 8.500 50 5 KKBARN O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097984841 1072841086 /nfs/dbraw/zinc/84/10/86/1072841086.db2.gz OHAFTIWTFWEBAK-LCZOOAICSA-N 0 0 650.113 6.133 50 5 KKBARN O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097984843 1072841211 /nfs/dbraw/zinc/84/12/11/1072841211.db2.gz OHAFTIWTFWEBAK-CIDODQBNSA-N 0 0 650.113 6.133 50 5 KKBARN COc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Br)cc2)N3)cc([N+](=O)[O-])c1 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O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3ccco3)cc2C(F)(F)F)c1Cl ZINC000000848540 551549349 /nfs/dbraw/zinc/54/93/49/551549349.db2.gz NDDULNGURDOOSM-UHFFFAOYSA-N 0 0 543.845 6.614 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 ZINC000000855929 551550412 /nfs/dbraw/zinc/55/04/12/551550412.db2.gz ZMJJKBITYRGQEZ-UHFFFAOYSA-N 0 0 538.417 5.902 50 5 KKBARN CCOC(=O)c1oc2cc(OCc3ccc([N+](=O)[O-])cc3)cc(C)c2c(=O)c1-c1cnn(-c2ccccc2)c1 ZINC000000943127 551588156 /nfs/dbraw/zinc/58/81/56/551588156.db2.gz OHFVBMNPMSIJCJ-UHFFFAOYSA-N 0 0 525.517 5.618 50 5 KKBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nc(SCc3ccccc3Cl)nc2N1 ZINC000000958576 551589806 /nfs/dbraw/zinc/58/98/06/551589806.db2.gz XFYUJBZTKDALND-HSZRJFAPSA-N 0 0 533.013 6.060 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)F ZINC000001005639 551595985 /nfs/dbraw/zinc/59/59/85/551595985.db2.gz TZAWLZKPHRWXDB-DHIUTWEWSA-N 0 0 505.481 6.199 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cnn2c1nc(-c1ccccc1)cc2C(F)F ZINC000001005676 551596150 /nfs/dbraw/zinc/59/61/50/551596150.db2.gz HGSRUNLJUDPAKH-UHFFFAOYSA-N 0 0 501.449 6.287 50 5 KKBARN O=C(c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1 ZINC000001025171 551597615 /nfs/dbraw/zinc/59/76/15/551597615.db2.gz KQXUGLDSTZRLCU-UHFFFAOYSA-N 0 0 503.511 5.856 50 5 KKBARN Cc1cccc(C)c1N(C(=O)c1ccc(Cl)cc1Cl)C(=O)[C@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000001058264 551600486 /nfs/dbraw/zinc/60/04/86/551600486.db2.gz BIEHJZAEMQDBEI-VWLOTQADSA-N 0 0 542.419 5.765 50 5 KKBARN COc1cc2ccnc(Cc3cc(OC)c(OC)cc3NC(=O)c3ccc([N+](=O)[O-])cc3)c2cc1OC ZINC000001067376 551602167 /nfs/dbraw/zinc/60/21/67/551602167.db2.gz KPAZWRDOQPLQOY-UHFFFAOYSA-N 0 0 503.511 5.021 50 5 KKBARN CC[C@@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)C(=O)Nc1ccc(C(C)=O)cc1 ZINC000001142256 551617631 /nfs/dbraw/zinc/61/76/31/551617631.db2.gz OECDBWICXIYQEQ-HSZRJFAPSA-N 0 0 501.568 5.555 50 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PLEFMHSEYNVOKB-SANMLTNESA-N 0 0 563.998 5.941 50 5 KKBARN CCOc1ccc([C@@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3nc4ccccc4n32)cc1[N+](=O)[O-] ZINC000001431404 551670482 /nfs/dbraw/zinc/67/04/82/551670482.db2.gz PLEFMHSEYNVOKB-AREMUKBSSA-N 0 0 563.998 5.941 50 5 KKBARN COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)c(OC)c1 ZINC000001740235 551691452 /nfs/dbraw/zinc/69/14/52/551691452.db2.gz YHUBCSGEGOHQRJ-PMERELPUSA-N 0 0 585.624 6.901 50 5 KKBARN COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc6c(c5)CCC6)cc([N+](=O)[O-])c4)cc3N2)cc1 ZINC000001771769 551696474 /nfs/dbraw/zinc/69/64/74/551696474.db2.gz OUUUSJGFYPPMBZ-XNMGPUDCSA-N 0 0 593.562 6.994 50 5 KKBARN COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc6c(c5)CCC6)cc([N+](=O)[O-])c4)cc3N2)cc1 ZINC000001771771 551696491 /nfs/dbraw/zinc/69/64/91/551696491.db2.gz OUUUSJGFYPPMBZ-AHKZPQOWSA-N 0 0 593.562 6.994 50 5 KKBARN CC(C)Cc1nc2sc3c(ncn4c(SCC(=O)c5ccc(Br)cc5)nnc34)c2c2c1CCCC2 ZINC000001780382 551698121 /nfs/dbraw/zinc/69/81/21/551698121.db2.gz JJKIUSIRVXQBSA-UHFFFAOYSA-N 0 0 566.550 6.702 50 5 KKBARN O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001807405 551704796 /nfs/dbraw/zinc/70/47/96/551704796.db2.gz QQLXCGYSUKUNPD-UHFFFAOYSA-N 0 0 516.687 6.129 50 5 KKBARN CCOC(=O)c1c2nc3ccccc3nc2n([C@@H](C)c2ccccc2)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000001816765 551707677 /nfs/dbraw/zinc/70/76/77/551707677.db2.gz XXRBHQCZUVBAAH-PIOKWQJESA-N 0 0 535.560 5.931 50 5 KKBARN CCOC(=O)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000001838679 551713001 /nfs/dbraw/zinc/71/30/01/551713001.db2.gz HPOLSJRQBNAUEG-SSEXGKCCSA-N 0 0 597.635 7.061 50 5 KKBARN CCOC(=O)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000001838680 551713009 /nfs/dbraw/zinc/71/30/09/551713009.db2.gz HPOLSJRQBNAUEG-PMERELPUSA-N 0 0 597.635 7.061 50 5 KKBARN Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)c2ccc(Cl)cc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000001845544 551714648 /nfs/dbraw/zinc/71/46/48/551714648.db2.gz QHKWHOQKDBIHLI-WFPUBZAHSA-N 0 0 590.035 6.413 50 5 KKBARN COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000001847541 551714878 /nfs/dbraw/zinc/71/48/78/551714878.db2.gz JJLJUXQIWBDWOB-LJAQVGFWSA-N 0 0 590.043 7.546 50 5 KKBARN O=C(COC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000001858082 551716468 /nfs/dbraw/zinc/71/64/68/551716468.db2.gz FGNDUROBISJLEM-UHFFFAOYSA-N 0 0 530.920 6.333 50 5 KKBARN CC1(C)Cc2c(sc3nc(SCc4ccc([N+](=O)[O-])cc4)n(-c4ccc(Cl)cc4)c(=O)c32)CO1 ZINC000001859304 551716877 /nfs/dbraw/zinc/71/68/77/551716877.db2.gz MIUNCCOCBYSMQY-UHFFFAOYSA-N 0 0 514.028 6.152 50 5 KKBARN CCCSc1nc2sc3c(c2c2nnc(SCc4ccc([N+](=O)[O-])cc4)n21)C[C@@](C)(CC)OC3 ZINC000001860967 551717123 /nfs/dbraw/zinc/71/71/23/551717123.db2.gz 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/nfs/dbraw/zinc/72/98/56/551729856.db2.gz OZVUGHFTDCZEOD-GDLZYMKVSA-N 0 0 555.598 6.893 50 5 KKBARN CCCc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3)C[C@H]2C)cc1 ZINC000001902061 551731540 /nfs/dbraw/zinc/73/15/40/551731540.db2.gz MFBUCWOJBYTUJZ-IPBJYNAHSA-N 0 0 533.628 7.374 50 5 KKBARN CCN(CC)c1cccc(Oc2cc(NC(=O)c3nc4nc(-c5ccccc5)cc(C(F)(F)F)n4n3)cc([N+](=O)[O-])c2)c1 ZINC000002052759 551738953 /nfs/dbraw/zinc/73/89/53/551738953.db2.gz ITPCKEAULNCTIW-UHFFFAOYSA-N 0 0 591.550 6.609 50 5 KKBARN O=C(COC(=O)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 ZINC000002068064 551745825 /nfs/dbraw/zinc/74/58/25/551745825.db2.gz PZOSVHHKQUKOFU-UHFFFAOYSA-N 0 0 525.473 5.462 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)c1cccc(Cn3cc(Cl)c([N+](=O)[O-])n3)c1)CCCCC2 ZINC000002084463 551754206 /nfs/dbraw/zinc/75/42/06/551754206.db2.gz NGNAUTBKLZKVSH-UHFFFAOYSA-N 0 0 502.980 5.252 50 5 KKBARN Cc1cc(C)cc(Oc2cc(NC(=O)c3cccc(COc4ccc(Cl)cc4)c3)cc([N+](=O)[O-])c2)c1 ZINC000002113244 551768466 /nfs/dbraw/zinc/76/84/66/551768466.db2.gz CFLUBIZSIXKKGV-UHFFFAOYSA-N 0 0 502.954 7.489 50 5 KKBARN CCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3C)o1)N(C(C)=O)c1ccccc1-2 ZINC000002113827 551768669 /nfs/dbraw/zinc/76/86/69/551768669.db2.gz NYHOYSSJWKIHAS-SANMLTNESA-N 0 0 531.594 6.352 50 5 KKBARN COc1ccc2c3ccc(OC(=O)[C@H](Cc4ccccc4)NC(=O)OCc4ccccc4)cc3oc(=O)c2c1 ZINC000002149615 551777809 /nfs/dbraw/zinc/77/78/09/551777809.db2.gz ADBFLSHTZIOUJG-MHZLTWQESA-N 0 0 523.541 5.398 50 5 biogenic KKBARN CCN(CC)c1cccc(Oc2cc(NC(=O)C34C[C@H]5C[C@@H](C3)CC(n3cnc(Cl)n3)(C5)C4)cc([N+](=O)[O-])c2)c1 ZINC000002176666 551783468 /nfs/dbraw/zinc/78/34/68/551783468.db2.gz SZRHIRVDMDUWMW-ACTABUCYSA-N 0 0 565.074 6.412 50 5 KKBARN CC[C@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc(F)c([N+](=O)[O-])c4)n(-c4ccccc4)c(=O)c32)C1 ZINC000002186686 551787611 /nfs/dbraw/zinc/78/76/11/551787611.db2.gz CJBUTLGUMUTOCO-HNNXBMFYSA-N 0 0 538.626 5.740 50 5 KKBARN CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)occ(-c1ccc([N+](=O)[O-])cc1)c2=O ZINC000002194395 551791593 /nfs/dbraw/zinc/79/15/93/551791593.db2.gz XTACNEDUYWITPI-RUZDIDTESA-N 0 0 530.533 5.615 50 5 KKBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3-c3ccc(Cl)c(Cl)c3)c2=O)cc1 ZINC000002250111 551801285 /nfs/dbraw/zinc/80/12/85/551801285.db2.gz FMONTRRTMUPHGO-UHFFFAOYSA-N 0 0 500.389 6.256 50 5 KKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)c(Cl)c3)c2ncn1Cc1ccc(Cl)cc1 ZINC000002251100 551801572 /nfs/dbraw/zinc/80/15/72/551801572.db2.gz VUOIXIWYPFXHEE-UHFFFAOYSA-N 0 0 506.780 6.292 50 5 KKBARN CCOc1ccc2nc(Sc3nc(Nc4ccc(OC)cc4)nc(Nc4cccc([N+](=O)[O-])c4)n3)sc2c1 ZINC000002288494 551807243 /nfs/dbraw/zinc/80/72/43/551807243.db2.gz FVTDFSTYYFWBJZ-UHFFFAOYSA-N 0 0 547.622 6.435 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@H]1c1cccs1 ZINC000002303293 551808442 /nfs/dbraw/zinc/80/84/42/551808442.db2.gz RTBDUOAQAGYXMZ-SJJVXOANSA-N 0 0 510.640 5.166 50 5 KKBARN Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c3cc(Br)ccc3n2)cc1 ZINC000002302688 551808461 /nfs/dbraw/zinc/80/84/61/551808461.db2.gz SYVBILKOLACAME-UHFFFAOYSA-N 0 0 505.324 5.921 50 5 KKBARN Cc1ccc([C@@]2(C)CC(C)(C)N(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)c3ccccc32)cc1 ZINC000002266591 552085371 /nfs/dbraw/zinc/08/53/71/552085371.db2.gz PSQHQGCYMSZPJW-MUUNZHRXSA-N 0 0 505.039 7.906 50 5 KKBARN C[C@@H]1CCc2c(sc3c2c2nnc(SCc4ccccc4)n2c2nnc(SCc4ccccc4)n32)C1 ZINC000002292519 552088834 /nfs/dbraw/zinc/08/88/34/552088834.db2.gz RWWSEZVLMWAPPW-QGZVFWFLSA-N 0 0 528.732 6.696 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc21)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000002298041 552089852 /nfs/dbraw/zinc/08/98/52/552089852.db2.gz XMBMNMRVSQXGRG-UHFFFAOYSA-N 0 0 538.943 7.295 50 5 KKBARN CCO[P@]1(=O)c2c(F)c(F)c(F)c(F)c2N(c2ccccc2)N=C1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002318973 552093520 /nfs/dbraw/zinc/09/35/20/552093520.db2.gz NUBQQBYVELLBPF-PGUFJCEWSA-N 0 0 507.336 5.439 50 5 KKBARN Cc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3cc(Br)ccc3n2)cc1C ZINC000002337056 552097143 /nfs/dbraw/zinc/09/71/43/552097143.db2.gz KGAOPKITCAISQK-UHFFFAOYSA-N 0 0 519.351 6.229 50 5 KKBARN CC[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)n(-c4ccccc4)c(=O)c23)C1 ZINC000002352142 552100284 /nfs/dbraw/zinc/10/02/84/552100284.db2.gz DUVAEBKYQUAELV-MRXNPFEDSA-N 0 0 520.636 5.601 50 5 KKBARN Cc1ccc(Cl)cc1-n1c2nc3ccccc3nc2c2c1nc(C)n(Cc1ccc(Cl)cc1)c2=O ZINC000002364199 552103334 /nfs/dbraw/zinc/10/33/34/552103334.db2.gz SPBQEAXWYUTUPL-UHFFFAOYSA-N 0 0 500.389 6.256 50 5 KKBARN CCCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c1=O ZINC000002394584 552109665 /nfs/dbraw/zinc/10/96/65/552109665.db2.gz UWZKWXKCCLCWOH-UHFFFAOYSA-N 0 0 503.606 6.829 50 5 KKBARN Oc1c2c(c(O)n1-c1ccc(Br)cc1)[C@H](c1c3ccccc3cc3ccccc31)N(c1ccccc1)O2 ZINC000002410518 552113461 /nfs/dbraw/zinc/11/34/61/552113461.db2.gz IVXWRWYERCRTMU-SSBOKUKZSA-N 0 0 549.424 6.807 50 5 KKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(I)c2)c1=O ZINC000002421375 552115979 /nfs/dbraw/zinc/11/59/79/552115979.db2.gz DTVFNNWOQUMMQT-UHFFFAOYSA-N 0 0 537.405 5.777 50 5 KKBARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OCc3ccccc3)cc2)c1=O ZINC000002425607 552116746 /nfs/dbraw/zinc/11/67/46/552116746.db2.gz NKLOBRZZIDOCTN-UHFFFAOYSA-N 0 0 503.606 6.443 50 5 KKBARN CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2ccc(Cl)cc2)cc1 ZINC000002447375 552121796 /nfs/dbraw/zinc/12/17/96/552121796.db2.gz QJXJHSNSKWKGTG-UHFFFAOYSA-N 0 0 507.015 6.768 50 5 KKBARN O=C(Nc1ccc(Br)c([N+](=O)[O-])c1)c1cc(Br)cc(Cc2ccccc2)c1O ZINC000002506195 552124977 /nfs/dbraw/zinc/12/49/77/552124977.db2.gz BLIJMXLUOHNFTK-UHFFFAOYSA-N 0 0 506.150 5.669 50 5 KKBARN COC(=O)c1c2ccc3c4ccccc4ccc3n2c(C(=O)c2ccc(-c3ccccc3)cc2)c1C(=O)OC ZINC000002510477 552126512 /nfs/dbraw/zinc/12/65/12/552126512.db2.gz AJDBSBFXNOONAB-UHFFFAOYSA-N 0 0 513.549 6.717 50 5 KKBARN C[C@@H](c1ccccc1)N([C@@H](C)c1ccccc1)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1 ZINC000002529088 552127329 /nfs/dbraw/zinc/12/73/29/552127329.db2.gz LKZPDRCMCSBQFN-UIOOFZCWSA-N 0 0 539.615 11.057 50 5 KKBARN CC(C)OC(=O)c1c2ccc3ccc4cccnc4c3n2c(C(=O)c2ccc(-c3ccccc3)cc2)c1C(=O)OC(C)C ZINC000002544931 552129150 /nfs/dbraw/zinc/12/91/50/552129150.db2.gz BSRIUADTXXRSJP-UHFFFAOYSA-N 0 0 570.645 7.669 50 5 KKBARN CCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3cc(C)ccc3n2)cc1 ZINC000002577110 552130595 /nfs/dbraw/zinc/13/05/95/552130595.db2.gz CSDLYVYWRJFFLK-UHFFFAOYSA-N 0 0 510.590 7.281 50 5 KKBARN Cc1ccc(Nc2nnc(S[C@H](C)C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)s2)c(C)c1 ZINC000002617379 552137229 /nfs/dbraw/zinc/13/72/29/552137229.db2.gz ZOTRFQQQUZZVJV-CQSZACIVSA-N 0 0 512.642 6.050 50 5 KKBARN Cc1cc(C)cc(N(CCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000002634700 552140468 /nfs/dbraw/zinc/14/04/68/552140468.db2.gz GSANPKGBAJGAFM-UHFFFAOYSA-N 0 0 505.955 5.228 50 5 KKBARN C[C@H](c1nnc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n1-c1ccc(F)cc1)N1CCCCC1 ZINC000002660275 552150268 /nfs/dbraw/zinc/15/02/68/552150268.db2.gz FZQLQUBOKORELR-OAHLLOKOSA-N 0 0 519.002 5.246 50 5 KKBARN COc1cc2c(cc1OC)[C@H](COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1cccc([N+](=O)[O-])c1C)CC2 ZINC000002722633 552164941 /nfs/dbraw/zinc/16/49/41/552164941.db2.gz RUGNZMSPHVMRFD-VWLOTQADSA-N 0 0 544.560 5.154 50 5 KKBARN O=[N+]([O-])c1cnn(Cn2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)c1 ZINC000002733371 552168994 /nfs/dbraw/zinc/16/89/94/552168994.db2.gz GJQURVGICRWJEJ-UHFFFAOYSA-N 0 0 503.154 5.353 50 5 KKBARN COc1ccc(C(=O)Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)cc1COc1ccccc1Cl ZINC000002735625 552169943 /nfs/dbraw/zinc/16/99/43/552169943.db2.gz BGFZXQNZNUKHIM-UHFFFAOYSA-N 0 0 539.371 7.534 50 5 KKBARN Cc1cccc(N2C(=O)c3cc(I)ccc3N[C@@H]2c2ccc([N+](=O)[O-])c(Cl)c2)c1 ZINC000002744846 552172931 /nfs/dbraw/zinc/17/29/31/552172931.db2.gz RCBYWXHBXCIFID-FQEVSTJZSA-N 0 0 519.726 5.932 50 5 KKBARN O=C1c2cc(I)ccc2N[C@@H](c2c3ccccc3cc3ccccc32)N1c1ccc(Cl)cc1 ZINC000002748937 552175196 /nfs/dbraw/zinc/17/51/96/552175196.db2.gz JXMHPTYDEALUHC-HHHXNRCGSA-N 0 0 560.822 8.022 50 5 KKBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2C(F)(F)F)sc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000002757542 552179005 /nfs/dbraw/zinc/17/90/05/552179005.db2.gz RFFULOGRGSAUEA-UHFFFAOYSA-N 0 0 535.500 5.973 50 5 KKBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2C)sc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002757879 552179452 /nfs/dbraw/zinc/17/94/52/552179452.db2.gz UYYBMVXHZBBJKG-UHFFFAOYSA-N 0 0 501.948 5.608 50 5 KKBARN O=C(COC(=O)c1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1)c1ccc(Br)cc1 ZINC000002762282 552183004 /nfs/dbraw/zinc/18/30/04/552183004.db2.gz IHYVACIKYNOHMY-UHFFFAOYSA-N 0 0 540.369 5.306 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)n1C ZINC000002859238 552203183 /nfs/dbraw/zinc/20/31/83/552203183.db2.gz ONJCCVIRTMVFSR-UHFFFAOYSA-N 0 0 510.403 5.081 50 5 KKBARN O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccccc1Cl ZINC000002861796 552204355 /nfs/dbraw/zinc/20/43/55/552204355.db2.gz YOLDORJCRMCUMP-NRFANRHFSA-N 0 0 525.742 5.863 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1 ZINC000002880210 552208435 /nfs/dbraw/zinc/20/84/35/552208435.db2.gz WBYOIAXAIPLNQN-UHFFFAOYSA-N 0 0 524.382 5.053 50 5 KKBARN Cc1c(C(=O)Nc2cc(Oc3ccc(Cl)c(C)c3)cc([N+](=O)[O-])c2)sc2ncn(Cc3ccccc3Cl)c(=O)c12 ZINC000002911072 552214379 /nfs/dbraw/zinc/21/43/79/552214379.db2.gz OQLZSLIYTHNDLQ-UHFFFAOYSA-N 0 0 595.464 7.383 50 5 KKBARN Cc1c(C(=O)Nc2cc(Sc3ccc(F)cc3)cc([N+](=O)[O-])c2)sc2ncn(Cc3cccc(F)c3)c(=O)c12 ZINC000002911241 552214433 /nfs/dbraw/zinc/21/44/33/552214433.db2.gz SZQCKQRMRLNWPC-UHFFFAOYSA-N 0 0 564.595 6.405 50 5 KKBARN COc1cc2c3c(-c4ccccc4)nn(-c4ccccc4)c3nc(-c3cccc([N+](=O)[O-])c3)c2cc1OC ZINC000002928049 552225400 /nfs/dbraw/zinc/22/54/00/552225400.db2.gz IMWXBFOCDDLFSU-UHFFFAOYSA-N 0 0 502.530 6.833 50 5 KKBARN Cc1cccc(C)c1NC(=O)CSc1nc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2s1 ZINC000002930355 552225687 /nfs/dbraw/zinc/22/56/87/552225687.db2.gz BRHCOSFRNOATTQ-UHFFFAOYSA-N 0 0 518.576 5.353 50 5 KKBARN COc1ccc(CCNC(=O)c2ccc3c4nc5ccccc5n4c(SCc4ccc([N+](=O)[O-])cc4)nc3c2)cc1OC ZINC000002959536 552233096 /nfs/dbraw/zinc/23/30/96/552233096.db2.gz YQVUIQJQAXAJHN-UHFFFAOYSA-N 0 0 593.665 6.226 50 5 KKBARN CCOc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc([N+](=O)[O-])cc3)sc2Nc2ccccc2C)cc1 ZINC000002962303 552234292 /nfs/dbraw/zinc/23/42/92/552234292.db2.gz GVSPCXRWAATVCW-UHFFFAOYSA-N 0 0 516.579 6.173 50 5 KKBARN Cc1ccccc1Nc1sc(C(=O)c2cccc([N+](=O)[O-])c2)c(N)c1C(=O)NCc1ccc(Cl)cc1 ZINC000002962331 552234355 /nfs/dbraw/zinc/23/43/55/552234355.db2.gz IMVWPVKZYWYOPQ-UHFFFAOYSA-N 0 0 520.998 6.105 50 5 KKBARN Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C(C)(C)C)cc3)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000002965817 552235776 /nfs/dbraw/zinc/23/57/76/552235776.db2.gz IQDUALVFDBGLDP-UHFFFAOYSA-N 0 0 558.664 5.442 50 5 KKBARN 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/nfs/dbraw/zinc/34/56/61/553345661.db2.gz UPROAPBFBHXHKC-UHFFFAOYSA-N 0 0 524.507 5.220 50 5 KKBARN COC(=O)c1ccc(COc2cc(OCc3ccc(C(=O)OC)cc3)c3c(c2)oc(=O)c2ccccc23)cc1 ZINC000011866764 553346977 /nfs/dbraw/zinc/34/69/77/553346977.db2.gz YMYQFHRELVHDAF-UHFFFAOYSA-N 0 0 524.525 5.677 50 5 KKBARN CCCC(=O)Oc1c(Cl)cc(N(C(=O)CCC)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000012284764 553356246 /nfs/dbraw/zinc/35/62/46/553356246.db2.gz NKIBPKMIQQJOFU-UHFFFAOYSA-N 0 0 503.360 5.129 50 5 KKBARN COCCCn1c(Sc2ncc(Br)cc2[N+](=O)[O-])nnc1-c1ccc(C(C)(C)C)cc1 ZINC000012370006 553360170 /nfs/dbraw/zinc/36/01/70/553360170.db2.gz RBFIXMMYTCXELE-UHFFFAOYSA-N 0 0 506.426 5.496 50 5 KKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)C12CC4CC(CC(C4)C1)C2)[C@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012371450 553360535 /nfs/dbraw/zinc/36/05/35/553360535.db2.gz BZDDUPDFEACYNH-TZSVLYSTSA-N 0 0 520.029 6.429 50 5 KKBARN Cn1c(SCc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000012427829 553365831 /nfs/dbraw/zinc/36/58/31/553365831.db2.gz YCJFGOPCEPSADL-UHFFFAOYSA-N 0 0 504.959 5.035 50 5 KKBARN Cc1ccc(-c2ccc([C@@H]3C(C(=O)Nc4ccccc4)=C(C)Nc4nc5ccccc5n43)o2)cc1[N+](=O)[O-] ZINC000012462452 553367305 /nfs/dbraw/zinc/36/73/05/553367305.db2.gz XBZFCUZMAJJKJC-HHHXNRCGSA-N 0 0 505.534 6.441 50 5 KKBARN CCn1c2ccccc2c2cc([P@](=Nc3cc([N+](=O)[O-])ccc3C)(N3CCCCC3)C(C)(C)C)ccc21 ZINC000012524751 553383739 /nfs/dbraw/zinc/38/37/39/553383739.db2.gz YNVMDAYCACUVTR-QNGWXLTQSA-N 0 0 516.626 8.389 50 5 KKBARN O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 ZINC000012546897 553392203 /nfs/dbraw/zinc/39/22/03/553392203.db2.gz BRNHPYNFAQRWCR-HSZRJFAPSA-N 0 0 506.408 5.516 50 5 KKBARN O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000012559658 553393950 /nfs/dbraw/zinc/39/39/50/553393950.db2.gz KOSDZVKENJHQKY-HDZIZNEQSA-N 0 0 516.941 6.593 50 5 KKBARN COc1cc(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)c(C)cc1[N+](=O)[O-] ZINC000012564443 553396240 /nfs/dbraw/zinc/39/62/40/553396240.db2.gz WOFAEBUQYXOZQX-UHFFFAOYSA-N 0 0 514.947 5.070 50 5 KKBARN COc1ccccc1-c1nnc2n1N[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](C(=O)c1ccccc1)S2 ZINC000012624716 553404647 /nfs/dbraw/zinc/40/46/47/553404647.db2.gz MDFSTKPXRFELEW-IFMALSPDSA-N 0 0 507.959 5.157 50 5 KKBARN Cc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc43)n2-c2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000012643173 553408546 /nfs/dbraw/zinc/40/85/46/553408546.db2.gz FGVPXIKWLSBRDL-UHFFFAOYSA-N 0 0 518.986 6.016 50 5 KKBARN O=C(c1ccc(F)cc1)N1[C@H](c2ccccc2)COC12CCN(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])CC2 ZINC000012959740 553430543 /nfs/dbraw/zinc/43/05/43/553430543.db2.gz WZHBYQQFFHSMCG-QHCPKHFHSA-N 0 0 574.487 5.871 50 5 KKBARN O=C(NC[C@H](c1cccs1)c1c[nH]c2ccccc21)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000013098887 553447496 /nfs/dbraw/zinc/44/74/96/553447496.db2.gz PNKVGVKZSIVNCK-QFIPXVFZSA-N 0 0 517.607 6.990 50 5 KKBARN Cc1sc2ncnc(Sc3ccccc3C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c1C ZINC000013129068 553450319 /nfs/dbraw/zinc/45/03/19/553450319.db2.gz YQBJTKYTYLOQQL-UHFFFAOYSA-N 0 0 505.625 5.330 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6c(C)cccc6C)cc5)nc34)c21 ZINC000013644043 553479477 /nfs/dbraw/zinc/47/94/77/553479477.db2.gz RELSSUASPQMTQN-UHFFFAOYSA-N 0 0 501.562 6.996 50 5 KKBARN CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(CCC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1 ZINC000013785494 553490431 /nfs/dbraw/zinc/49/04/31/553490431.db2.gz MKNSIIRBWFEISX-NDEPHWFRSA-N 0 0 513.623 6.532 50 5 KKBARN O=C1OC(c2ccccc2Br)=N/C1=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000013928318 553495777 /nfs/dbraw/zinc/49/57/77/553495777.db2.gz KICFXQBLWDZOPC-WQRHYEAKSA-N 0 0 510.256 5.402 50 5 KKBARN O=[N+]([O-])c1cccc(Cn2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)c1 ZINC000013960591 553498241 /nfs/dbraw/zinc/49/82/41/553498241.db2.gz DQMCFQHJGGTSRB-UHFFFAOYSA-N 0 0 513.189 6.699 50 5 KKBARN CC(C)(C)c1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000015906676 553540501 /nfs/dbraw/zinc/54/05/01/553540501.db2.gz XROHBWIWBXSVTC-UHFFFAOYSA-N 0 0 505.958 5.489 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](OC(=O)C1(c2ccc(Cl)cc2)CCCC1)c1ccccc1 ZINC000015979129 553548163 /nfs/dbraw/zinc/54/81/63/553548163.db2.gz DDYOAVASRJBZRB-HSZRJFAPSA-N 0 0 513.377 6.637 50 5 KKBARN CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000016038905 553552741 /nfs/dbraw/zinc/55/27/41/553552741.db2.gz JWJMOAGUGRHVMR-GURVGDRESA-N 0 0 521.573 5.183 50 5 KKBARN CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000016044338 553553708 /nfs/dbraw/zinc/55/37/08/553553708.db2.gz OEGXJHDTWBYSDN-UHFFFAOYSA-N 0 0 513.959 5.677 50 5 KKBARN O=C(CSc1nnc(-c2cccc(Br)c2)n1-c1ccccc1)Nc1ccccc1[N+](=O)[O-] ZINC000016381558 553561566 /nfs/dbraw/zinc/56/15/66/553561566.db2.gz WBQZSDXEOUPWDP-UHFFFAOYSA-N 0 0 510.373 5.336 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1NCc1ccccc1Cl ZINC000016493334 553566674 /nfs/dbraw/zinc/56/66/74/553566674.db2.gz FLQKHHUYQJKUBY-UHFFFAOYSA-N 0 0 506.031 6.310 50 5 KKBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc(F)cc3Cl)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133932 553592651 /nfs/dbraw/zinc/59/26/51/553592651.db2.gz RPQTWTBRSHNUHX-LJQANCHMSA-N 0 0 503.943 5.123 50 5 KKBARN Cc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccccc4)cnn3[C@@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000020134855 553593202 /nfs/dbraw/zinc/59/32/02/553593202.db2.gz PVCBOZMEEFFKEO-AREMUKBSSA-N 0 0 522.565 5.588 50 5 KKBARN O=C(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21)OCc1ccccc1 ZINC000070665286 553596103 /nfs/dbraw/zinc/59/61/03/553596103.db2.gz GDQUPPLAMIXMDC-MUUNZHRXSA-N 0 0 565.578 5.670 50 5 biogenic KKBARN CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)Nc3cccc([N+](=O)[O-])c3C)c3ccccc3C(=O)N1CC2 ZINC000020155598 553599765 /nfs/dbraw/zinc/59/97/65/553599765.db2.gz YNCBMUPEVCQXKI-SXOMAYOGSA-N 0 0 515.566 5.176 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000018096715 553604092 /nfs/dbraw/zinc/60/40/92/553604092.db2.gz HYBUQLUCDVUQJM-DSNGMDLFSA-N 0 0 515.909 5.559 50 5 KKBARN COc1ccc(-c2[nH]nc3c2[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000020212842 553611738 /nfs/dbraw/zinc/61/17/38/553611738.db2.gz HZYYBICYPRIYFG-HSZRJFAPSA-N 0 0 505.328 5.506 50 5 KKBARN COc1ccc(-c2[nH]nc3c2[C@@H](c2ccccc2[N+](=O)[O-])N(c2ccc(Br)cc2)C3=O)cc1 ZINC000020212855 553612090 /nfs/dbraw/zinc/61/20/90/553612090.db2.gz KNJIDCFBFXCQQJ-HSZRJFAPSA-N 0 0 505.328 5.506 50 5 KKBARN O=C(c1sccc1Oc1ccc(F)cc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000020219090 553614817 /nfs/dbraw/zinc/61/48/17/553614817.db2.gz ZBDMLRCELDSKSX-UHFFFAOYSA-N 0 0 517.582 6.135 50 5 KKBARN Cc1ccc(N(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1Cl ZINC000020395290 553645689 /nfs/dbraw/zinc/64/56/89/553645689.db2.gz DIQOZEYCPKIRJX-UHFFFAOYSA-N 0 0 508.701 6.259 50 5 KKBARN O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 ZINC000020436189 553648350 /nfs/dbraw/zinc/64/83/50/553648350.db2.gz OSAOIPGLFNQCPU-UHFFFAOYSA-N 0 0 513.790 5.760 50 5 KKBARN O=C(c1cc(-c2ccccc2)nc2ccc(Br)cc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020530284 553669635 /nfs/dbraw/zinc/66/96/35/553669635.db2.gz YTMLKYLLHWHIGK-UHFFFAOYSA-N 0 0 517.383 5.535 50 5 KKBARN COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000020550438 553671448 /nfs/dbraw/zinc/67/14/48/553671448.db2.gz YVAUPNVCKHTWEH-UHFFFAOYSA-N 0 0 516.554 5.624 50 5 KKBARN Cc1ccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccccc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020574980 553675103 /nfs/dbraw/zinc/67/51/03/553675103.db2.gz OSKOCVDFZPOACV-VWLOTQADSA-N 0 0 508.538 5.280 50 5 KKBARN Cc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccccc4)cnn3[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000020574956 553675128 /nfs/dbraw/zinc/67/51/28/553675128.db2.gz LIPRNFVAQISNKX-SANMLTNESA-N 0 0 522.565 5.588 50 5 KKBARN COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2CN2CCN(C(=O)CC(C)C)CC2)cc1 ZINC000085421944 553681438 /nfs/dbraw/zinc/68/14/38/553681438.db2.gz DFLHCKJXOSTSPC-UHFFFAOYSA-N 0 0 527.625 5.275 50 5 KKBARN CCOc1ccc(N2C(=O)/C(=C\C=C\c3ccccc3OC)S(=O)(=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020662709 553685498 /nfs/dbraw/zinc/68/54/98/553685498.db2.gz QMLISKVJPSXNKD-FGDHRKIRSA-N 0 0 520.563 5.060 50 5 KKBARN COc1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000020108203 553691218 /nfs/dbraw/zinc/69/12/18/553691218.db2.gz LJJRQTOIMINIMH-GDLZYMKVSA-N 0 0 525.561 5.714 50 5 KKBARN CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1 ZINC000095493347 553702525 /nfs/dbraw/zinc/70/25/25/553702525.db2.gz NSVFSAJIGAJDMR-HKBQPEDESA-N 0 0 631.666 7.303 50 5 world KKBARN CC(=O)N1N=C(c2cc(Br)ccc2OCc2ccccc2)O[C@@H]1c1ccc([N+](=O)[O-])s1 ZINC000021091218 553706295 /nfs/dbraw/zinc/70/62/95/553706295.db2.gz JQWALGXBQQIJRC-OAQYLSRUSA-N 0 0 502.346 5.237 50 5 KKBARN COc1ccc(/C=C2/S[C@]3(SC(c4ccc(Cl)cc4Cl)=NN3c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)C2=O)cc1 ZINC000095725772 553711078 /nfs/dbraw/zinc/71/10/78/553711078.db2.gz HTRYXXDJUDWPNJ-CCLVUABDSA-N 0 0 635.554 8.258 50 5 KKBARN O=c1c2ccccc2nc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccc(Cl)c(Cl)c1 ZINC000095742720 553712166 /nfs/dbraw/zinc/71/21/66/553712166.db2.gz LFMPUEPHXWJABE-UHFFFAOYSA-N 0 0 557.293 6.679 50 5 KKBARN CC(C)CCN(CCC(C)C)S(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)N(CCC(C)C)CCC(C)C)cc1[N+](=O)[O-])C2=O ZINC000095742880 553712416 /nfs/dbraw/zinc/71/24/16/553712416.db2.gz HDXSGZPECCNJRM-UHFFFAOYSA-N 0 0 708.900 6.880 50 5 KKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 ZINC000095747999 553712594 /nfs/dbraw/zinc/71/25/94/553712594.db2.gz UOPSLWHGIVJCAF-UHFFFAOYSA-N 0 0 628.459 7.958 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1c3ccccc3N=C(N3CCN(c4ccc(F)cc4)CC3)C1=N2 ZINC000096022072 553719393 /nfs/dbraw/zinc/71/93/93/553719393.db2.gz URYRAAZOMGDRHD-JGCGQSQUSA-N 0 0 647.114 7.387 50 5 KKBARN CCN(CC)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000096022272 553720479 /nfs/dbraw/zinc/72/04/79/553720479.db2.gz HRKRDXGIYSURLR-UHFFFAOYSA-N 0 0 552.440 6.193 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)c1c3nc(-c4ccc([N+](=O)[O-])cc4)nn3cnc1O2 ZINC000022824314 553752171 /nfs/dbraw/zinc/75/21/71/553752171.db2.gz LWWMUAIMIWBGCH-QHCPKHFHSA-N 0 0 501.506 5.480 50 5 KKBARN CC(=O)c1sc(N2N=C3C(=Cc4ccc([N+](=O)[O-])cc4)CCC[C@@H]3[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000096401731 553754172 /nfs/dbraw/zinc/75/41/72/553754172.db2.gz VQHGVWZSTQADDM-DLFBKXLMSA-N 0 0 517.567 6.272 50 5 KKBARN CC(=O)c1sc(N2N=C3C(=Cc4ccc([N+](=O)[O-])cc4)CCC[C@@H]3[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000096401730 553754193 /nfs/dbraw/zinc/75/41/93/553754193.db2.gz VQHGVWZSTQADDM-QXKSOBMFSA-N 0 0 517.567 6.272 50 5 KKBARN Cc1cc([N+](=O)[O-])nn1Cn1nc(-c2cccc(Br)c2)cc1-c1cccc(Br)c1 ZINC000097945250 553770871 /nfs/dbraw/zinc/77/08/71/553770871.db2.gz LKVQPNPJDNBYAI-UHFFFAOYSA-N 0 0 517.181 5.661 50 5 KKBARN CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(OC)cc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000023279570 553771719 /nfs/dbraw/zinc/77/17/19/553771719.db2.gz UMPPQJPQBVNXRY-KNWZFJHESA-N 0 0 522.557 5.319 50 5 KKBARN CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cccc(COCC(F)(F)C(F)F)c1 ZINC000097945455 553772423 /nfs/dbraw/zinc/77/24/23/553772423.db2.gz PALFMBMBGUPKSE-UHFFFAOYSA-N 0 0 527.500 5.021 50 5 KKBARN O=[N+]([O-])c1ccn(Cn2nc(-c3cccc(Br)c3)c(Cl)c2-c2cccc(Br)c2)n1 ZINC000097945848 553775193 /nfs/dbraw/zinc/77/51/93/553775193.db2.gz VYOJLXSPUBSNJM-UHFFFAOYSA-N 0 0 537.599 6.006 50 5 KKBARN CC(C)c1ccccc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(CSc2ccc([N+](=O)[O-])cn2)cc1 ZINC000023447206 553780839 /nfs/dbraw/zinc/78/08/39/553780839.db2.gz UOTQMQMPHISPSS-HCGNOCCLSA-N 0 0 517.651 6.620 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)c2c(c(Cl)c(Cl)c(Cl)c2Cl)C1=O ZINC000097948122 553791232 /nfs/dbraw/zinc/79/12/32/553791232.db2.gz RNXAAIPVOKWSBS-AWEZNQCLSA-N 0 0 553.185 6.054 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](Cc1ccccc1)N1C(=O)c2c(c(Cl)c(Cl)c(Cl)c2Cl)C1=O ZINC000097948123 553791256 /nfs/dbraw/zinc/79/12/56/553791256.db2.gz RNXAAIPVOKWSBS-CQSZACIVSA-N 0 0 553.185 6.054 50 5 KKBARN Cc1ccc(-n2nc(C(F)(F)F)cc2OCc2nc3c4sc5nc(C(F)(F)F)cc(C)c5c4ncn3n2)cc1 ZINC000097948322 553793167 /nfs/dbraw/zinc/79/31/67/553793167.db2.gz CADPUVQRUUCEAR-UHFFFAOYSA-N 0 0 563.487 6.306 50 5 KKBARN COc1ccc(C2c3c(=O)oc4ccccc4c3Oc3c4ccccc4oc(=O)c32)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000097950377 553804253 /nfs/dbraw/zinc/80/42/53/553804253.db2.gz CKUPZMMTRPCXPP-UHFFFAOYSA-N 0 0 549.495 5.347 50 5 KKBARN Cc1ccc(-c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)nc2-c2ccc(C)cc2)cc1 ZINC000025390237 553806964 /nfs/dbraw/zinc/80/69/64/553806964.db2.gz QXEVMIIZMFFYPH-UHFFFAOYSA-N 0 0 505.987 6.115 50 5 KKBARN O=C(COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1cccc([N+](=O)[O-])c1)NCc1cccs1 ZINC000025398001 553808332 /nfs/dbraw/zinc/80/83/32/553808332.db2.gz RDBPJYXIQAUVRI-XMHGGMMESA-N 0 0 513.575 5.555 50 5 KKBARN O=[N+]([O-])c1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2nc3ccc(Cl)cc3c(-c3ccccc3)n2)c1 ZINC000097951384 553808519 /nfs/dbraw/zinc/80/85/19/553808519.db2.gz ANCDZHUZIJJPNR-MHZLTWQESA-N 0 0 540.410 7.868 50 5 KKBARN CCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(C=CC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1 ZINC000097951752 553811074 /nfs/dbraw/zinc/81/10/74/553811074.db2.gz PTGFEBBVXMWZJD-GDLZYMKVSA-N 0 0 541.633 6.283 50 5 KKBARN CCCc1nc2sc3c4nnc(SCC(=O)Nc5cccc6ccccc65)n4cnc3c2c2c1CCCC2 ZINC000097952252 553814436 /nfs/dbraw/zinc/81/44/36/553814436.db2.gz QADVNHAOMSGYSU-UHFFFAOYSA-N 0 0 538.702 6.603 50 5 KKBARN Clc1ccc(CSc2nnc3c4sc5nc(-c6ccccc6)c6c(c5c4ncn23)CCC6)cc1Cl ZINC000097952631 553817412 /nfs/dbraw/zinc/81/74/12/553817412.db2.gz IGQNECYNHREGDP-UHFFFAOYSA-N 0 0 534.497 7.642 50 5 KKBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1ccc(Cl)cc1Cl ZINC000097954719 553824952 /nfs/dbraw/zinc/82/49/52/553824952.db2.gz OOJBUMXXZRKXGN-KEZOAJOQSA-N 0 0 534.355 5.300 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@H]1c1ccccc1 ZINC000027499966 553826393 /nfs/dbraw/zinc/82/63/93/553826393.db2.gz DSJKBYOLWRBFOG-OXWVMCNISA-N 0 0 504.611 5.105 50 5 KKBARN Brc1ccc(-c2csc(-c3cc4c(ccc5ccccc54)o/c3=N\c3ccccc3)n2)cc1 ZINC000027520863 553827025 /nfs/dbraw/zinc/82/70/25/553827025.db2.gz AIDCJKFGZISGAN-IKPAITLHSA-N 0 0 509.428 8.371 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(C)c1 ZINC000027522202 553828733 /nfs/dbraw/zinc/82/87/33/553828733.db2.gz CTEDOOGFHXUGAG-BKUYFWCQSA-N 0 0 510.344 5.084 50 5 KKBARN CCCCOc1ccc([C@@H]2[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000027523017 553830022 /nfs/dbraw/zinc/83/00/22/553830022.db2.gz LEWVALIQIWRJGE-DNQXCXABSA-N 0 0 519.941 5.180 50 5 KKBARN Cc1sc(NC(=O)c2cc3c(ccc4ccccc43)o/c2=N\c2cccc(C)c2)nc1-c1ccc(Oc2ccccc2)cc1 ZINC000097959430 553863648 /nfs/dbraw/zinc/86/36/48/553863648.db2.gz SJPBPCABCIVYNV-WASYMBJWSA-N 0 0 593.708 9.603 50 5 KKBARN O=c1oc2ccc3ccccc3c2cc1-c1cnc(N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)s1 ZINC000097965228 553903987 /nfs/dbraw/zinc/90/39/87/553903987.db2.gz SQWUQFQPOISLGK-SHSCBADNSA-N 0 0 565.698 8.871 50 5 KKBARN CCCCOc1ccc(C(=O)/N=c2\c(C(=O)OCC)cc3c(=O)n4ccccc4nc3n2C2CCCCC2)cc1 ZINC000097965321 553904206 /nfs/dbraw/zinc/90/42/06/553904206.db2.gz OJTGEJUQKVIYIH-PJJLUWSFSA-N 0 0 542.636 5.251 50 5 KKBARN CC(C)CNC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(Cc1ccccc1)c2=O ZINC000033074171 553906095 /nfs/dbraw/zinc/90/60/95/553906095.db2.gz CVLXKRRSEKIKOV-UHFFFAOYSA-N 0 0 502.596 5.031 50 5 KKBARN O=C(NC1CCCC1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(-c1cccc(F)c1)c2=O ZINC000033077598 553906762 /nfs/dbraw/zinc/90/67/62/553906762.db2.gz BIAQYQVXLUIKNJ-UHFFFAOYSA-N 0 0 518.570 5.398 50 5 KKBARN CSc1nnc2c(n1)O[C@H](c1cc(Br)c(OC(=O)c3ccc([N+](=O)[O-])cc3)c(Br)c1)Nc1ccccc1-2 ZINC000033353073 553923182 /nfs/dbraw/zinc/92/31/82/553923182.db2.gz RJTRBJMUNAJNLN-OAQYLSRUSA-N 0 0 645.289 6.416 50 5 KKBARN C[C@H](C(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@H]1C)N1C(=O)c2ccccc2C1=O ZINC000033353893 553927567 /nfs/dbraw/zinc/92/75/67/553927567.db2.gz KGWGLPOUBLASOV-WOGZVKCMSA-N 0 0 588.620 5.793 50 5 KKBARN C[C@H](C(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@@H]1C)N1C(=O)c2ccccc2C1=O ZINC000033353898 553927596 /nfs/dbraw/zinc/92/75/96/553927596.db2.gz KGWGLPOUBLASOV-ZQLNOWDWSA-N 0 0 588.620 5.793 50 5 KKBARN O=c1c2ccccc2nc(SCCN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)n1-c1ccccc1 ZINC000033354073 553928452 /nfs/dbraw/zinc/92/84/52/553928452.db2.gz YZLOHBBRWKHINX-UHFFFAOYSA-N 0 0 555.582 5.227 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000033354198 553928703 /nfs/dbraw/zinc/92/87/03/553928703.db2.gz ITHYJZTURXOKBD-KARJICKBSA-N 0 0 543.579 5.037 50 5 KKBARN C[C@H]1CCCCN1c1ccc(C(F)(F)F)cc1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000033354423 553929784 /nfs/dbraw/zinc/92/97/84/553929784.db2.gz XKNBPADBCYBFAX-INIZCTEOSA-N 0 0 558.523 6.866 50 5 KKBARN COc1ccccc1-n1c2nc(SCc3cccc([N+](=O)[O-])c3)n(Cc3ccccc3)c(=O)c2sc1=S ZINC000033356586 553942420 /nfs/dbraw/zinc/94/24/20/553942420.db2.gz RGNXAHNAWREFMS-UHFFFAOYSA-N 0 0 548.671 6.236 50 5 KKBARN O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1ccc(N2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000033357504 553948603 /nfs/dbraw/zinc/94/86/03/553948603.db2.gz FEKLVPWSEBHLHN-ACCJPBARSA-N 0 0 580.479 5.686 50 5 KKBARN O=C(c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000033358212 553953714 /nfs/dbraw/zinc/95/37/14/553953714.db2.gz BFEBECVOZKYAMR-GDLZYMKVSA-N 0 0 562.066 7.086 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 ZINC000033358595 553956843 /nfs/dbraw/zinc/95/68/43/553956843.db2.gz AOULBZNGHCVXIG-GGAORHGYSA-N 0 0 671.257 8.566 50 5 KKBARN CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(C(=O)OCc2ccccc2)=C(C)N1 ZINC000033358639 553957113 /nfs/dbraw/zinc/95/71/13/553957113.db2.gz XMBPQRNTXUSLKH-UHFFFAOYSA-N 0 0 564.594 6.576 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000097971168 553961092 /nfs/dbraw/zinc/96/10/92/553961092.db2.gz OVEBLQBUPDIOPA-IXXPZIILSA-N 0 0 560.050 7.482 50 5 KKBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000097971192 553961363 /nfs/dbraw/zinc/96/13/63/553961363.db2.gz POAIZWYNQTWSIP-ZAEANXJYSA-N 0 0 551.386 7.247 50 5 KKBARN COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccc(N4CCOCC4)c([N+](=O)[O-])c2)[C@H]3c2ccc(OC)cc2)cc1 ZINC000097971206 553961382 /nfs/dbraw/zinc/96/13/82/553961382.db2.gz PNLLOSCXBMKJBK-LMGMBNTFSA-N 0 0 582.657 5.885 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3cccc(OC(F)F)c3)CCC[C@H]2[C@H]1c1cccc(OC(F)F)c1 ZINC000097971244 553961594 /nfs/dbraw/zinc/96/15/94/553961594.db2.gz YQFWNGPHKLGWOP-OMZIQHPLSA-N 0 0 654.617 7.071 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3)[C@H]2C1 ZINC000097971229 553961680 /nfs/dbraw/zinc/96/16/80/553961680.db2.gz NEDRYBPZTOGQAA-WOWHIWEASA-N 0 0 605.522 7.421 50 5 KKBARN COCCCN(CC(=O)N(Cc1cccs1)Cc1ccccc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000033556144 553962602 /nfs/dbraw/zinc/96/26/02/553962602.db2.gz UVTWGWOGBUBXTL-UHFFFAOYSA-N 0 0 516.019 5.017 50 5 KKBARN O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 ZINC000033575627 553963206 /nfs/dbraw/zinc/96/32/06/553963206.db2.gz VGBBXJUWSWAXFG-JMKAEZPISA-N 0 0 514.028 6.573 50 5 KKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 ZINC000033682189 553967848 /nfs/dbraw/zinc/96/78/48/553967848.db2.gz GVKKHEYCFAORLP-AZGAKELHSA-N 0 0 500.352 6.753 50 5 KKBARN CC(C)(C)[C@H]1Cc2c(nc3ccccc3c2C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)/C(=C\c2cccs2)C1 ZINC000097979673 553981343 /nfs/dbraw/zinc/98/13/43/553981343.db2.gz VFTGBVZOTAWEEE-RMWKRFJVSA-N 0 0 555.656 7.149 50 5 KKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc(C(C)(C)C)cc1 ZINC000097979846 553983058 /nfs/dbraw/zinc/98/30/58/553983058.db2.gz NKQYOASWEJDVOF-PYCFMQQDSA-N 0 0 579.653 7.122 50 5 KKBARN O=C(COC(=O)c1ccc([N+](=O)[O-])o1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000097979939 553983570 /nfs/dbraw/zinc/98/35/70/553983570.db2.gz LWMNBOFUVOGBED-OGQMTQSJSA-N 0 0 521.476 5.446 50 5 KKBARN CCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)sc(C)c1-c1ccccc1 ZINC000097981580 553995423 /nfs/dbraw/zinc/99/54/23/553995423.db2.gz OPSAYLKXVUJJMJ-UHFFFAOYSA-N 0 0 543.045 5.223 50 5 KKBARN Cc1ccc(C(=O)Nc2ccc(N3CCCN(Cc4ccc(Cl)c(Cl)c4)C3=O)cc2)cc1[N+](=O)[O-] ZINC000034734739 553997763 /nfs/dbraw/zinc/99/77/63/553997763.db2.gz FUZSHEACKBXQHM-UHFFFAOYSA-N 0 0 513.381 6.295 50 5 KKBARN Cc1ccc(C(=O)Nc2cc(N3CCCN(Cc4ccc(F)c(F)c4)C3=O)ccc2Cl)cc1[N+](=O)[O-] ZINC000034739683 553998776 /nfs/dbraw/zinc/99/87/76/553998776.db2.gz TUOOQDBJXVKQCQ-UHFFFAOYSA-N 0 0 514.916 5.919 50 5 KKBARN Cc1ccc(C(=O)N2CCc3nc(N4CCC(C)CC4)nc(Oc4ccc(F)cc4F)c3C2)cc1[N+](=O)[O-] ZINC000034758690 554000745 /nfs/dbraw/zinc/00/07/45/554000745.db2.gz WZTURVSSIWDDCP-UHFFFAOYSA-N 0 0 523.540 5.199 50 5 KKBARN Cc1ccc(Sc2ccc(-c3nnc(-c4ccc(COc5ccc6ccccc6c5)cc4)o3)cc2[N+](=O)[O-])cc1 ZINC000097982540 554003393 /nfs/dbraw/zinc/00/33/93/554003393.db2.gz NOUBFPWDQOFVRR-UHFFFAOYSA-N 0 0 545.620 8.504 50 5 KKBARN COc1cc(NC(=O)COc2ccc3c(=O)c(-c4cnn(-c5ccccc5)c4)c(C(F)(F)F)oc3c2)c(C)cc1[N+](=O)[O-] ZINC000097982945 554006557 /nfs/dbraw/zinc/00/65/57/554006557.db2.gz SXCITNKZTSWRMK-UHFFFAOYSA-N 0 0 594.502 5.907 50 5 KKBARN CCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000097983326 554008721 /nfs/dbraw/zinc/00/87/21/554008721.db2.gz OVEBLQBUPDIOPA-AMDUHLOVSA-N 0 0 560.050 7.482 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 ZINC000097983821 554011949 /nfs/dbraw/zinc/01/19/49/554011949.db2.gz BKOYERJOPBZSCY-VRTHLOKNSA-N 0 0 534.663 5.991 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1/C=NN(c2ccccc2)[P@]1(=Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000097983987 554013573 /nfs/dbraw/zinc/01/35/73/554013573.db2.gz VHNYZBLSCUXPBW-VLSIGIBJSA-N 0 0 612.468 8.576 50 5 KKBARN Cc1nn(CCOC(=O)c2ccc(Br)cc2)c(NC(=O)c2ccc(Br)cc2)c1[P@](=O)(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000097984246 554015058 /nfs/dbraw/zinc/01/50/58/554015058.db2.gz XYGHAGXAJFTVEK-DXQCBLCSSA-N 0 0 776.379 5.997 50 5 KKBARN Cc1nn(CCOC(=O)c2ccc(Br)cc2)c(NC(=O)c2ccc(Br)cc2)c1[P@@](=O)(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000097984245 554015065 /nfs/dbraw/zinc/01/50/65/554015065.db2.gz XYGHAGXAJFTVEK-YACUFSJGSA-N 0 0 776.379 5.997 50 5 KKBARN CCN(CC)c1ccc2c(c1)OC(=O)N(c1ccc(Cl)c(Cl)c1)[P@]2(=Nc1ccc([N+](=O)[O-])cc1)N(CC)CC ZINC000097984292 554015362 /nfs/dbraw/zinc/01/53/62/554015362.db2.gz HURZEOFNXQOCTO-LDLOPFEMSA-N 0 0 590.448 8.097 50 5 KKBARN O=C1Oc2c3c4c(cc2[P@](=Nc2ccc([N+](=O)[O-])cc2)(N2CCOCC2)N1c1ccc(Cl)c(Cl)c1)CCCN4CCC3 ZINC000097984319 554015746 /nfs/dbraw/zinc/01/57/46/554015746.db2.gz HQIASFGTDDPKDK-WBCKFURZSA-N 0 0 628.453 6.940 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1N=[P@@](Oc1ccc(Br)cc1Br)(c1ccncc1)C(C)(C)C ZINC000097984917 554019225 /nfs/dbraw/zinc/01/92/25/554019225.db2.gz LEURASKLDJJWRG-JGCGQSQUSA-N 0 0 583.217 7.474 50 5 KKBARN Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Sc5ccc(Br)cc5)cc([N+](=O)[O-])c4)c3N2)cc1 ZINC000097985357 554023110 /nfs/dbraw/zinc/02/31/10/554023110.db2.gz ZLGYBQFQIRSPMG-DNQXCXABSA-N 0 0 632.462 7.926 50 5 KKBARN O=C(N[C@@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 ZINC000097994401 554031436 /nfs/dbraw/zinc/03/14/36/554031436.db2.gz SSEFKEQAWHHYBA-NRFANRHFSA-N 0 0 537.856 5.526 50 5 KKBARN C[C@@H](c1ccccc1)N(Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1N(C)C)C(=O)C(C)(C)C ZINC000034921571 554031671 /nfs/dbraw/zinc/03/16/71/554031671.db2.gz ANYOKWNQXWGLAY-FQEVSTJZSA-N 0 0 502.615 6.049 50 5 KKBARN O=C(c1ccccc1[N+](=O)[O-])n1nc(NCc2cccc3ccccc32)nc1NCc1cccc2ccccc21 ZINC000097995317 554033768 /nfs/dbraw/zinc/03/37/68/554033768.db2.gz XVQWPQYWWYZEQE-UHFFFAOYSA-N 0 0 528.572 6.405 50 5 KKBARN O=[N+]([O-])c1ccc2nc(N3CCN(c4nc(Nc5ccccc5)nc(Nc5ccccc5)n4)CC3)sc2c1 ZINC000097995383 554034557 /nfs/dbraw/zinc/03/45/57/554034557.db2.gz AJLDFXNJYHSSFX-UHFFFAOYSA-N 0 0 525.598 5.203 50 5 KKBARN CC(C)CN(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000035174006 554040711 /nfs/dbraw/zinc/04/07/11/554040711.db2.gz SKKMBRPPNJGHFT-UHFFFAOYSA-N 0 0 518.010 5.776 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Br)cc1 ZINC000097998476 554041764 /nfs/dbraw/zinc/04/17/64/554041764.db2.gz UCTOTXGMFRDCSC-OAQYLSRUSA-N 0 0 529.188 6.111 50 5 KKBARN O=C(C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(CCC(c3ccc(Br)cc3)=NN2c2ccccc2)S1)c1ccccc1 ZINC000097999616 554044758 /nfs/dbraw/zinc/04/47/58/554044758.db2.gz KZVJKNUIEMUGGQ-PMERELPUSA-N 0 0 612.509 7.465 50 5 KKBARN O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000098003525 554054745 /nfs/dbraw/zinc/05/47/45/554054745.db2.gz QQEPEUKHYHIKMB-UHFFFAOYSA-N 0 0 610.746 7.475 50 5 KKBARN CCCCSc1ccc(N2C(C)=C(C(=O)OC)C(c3ccc(Cl)c([N+](=O)[O-])c3)C(C(=O)OC)=C2C)cc1 ZINC000098005169 554057422 /nfs/dbraw/zinc/05/74/22/554057422.db2.gz IZSORZHEVBRLKE-UHFFFAOYSA-N 0 0 545.057 6.638 50 5 KKBARN CCCN1C(=O)N[C@@H](c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)C(C(=O)OCC(C)C)=C1C ZINC000035710440 554065962 /nfs/dbraw/zinc/06/59/62/554065962.db2.gz IPMXASIRZNDEHR-QHCPKHFHSA-N 0 0 528.993 5.450 50 5 KKBARN CC1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2C(=O)NCCc2ccccc2)CC1 ZINC000035712974 554067121 /nfs/dbraw/zinc/06/71/21/554067121.db2.gz YPBRJHTVHNKBQH-UHFFFAOYSA-N 0 0 521.017 5.709 50 5 KKBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000035744713 554070104 /nfs/dbraw/zinc/07/01/04/554070104.db2.gz HHSVOIFZMAQZCO-FRKPEAEDSA-N 0 0 506.562 5.362 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(C(F)(F)F)cc1)NCc1ccccc1 ZINC000098009763 554070844 /nfs/dbraw/zinc/07/08/44/554070844.db2.gz MRRBGJFIVGLFSK-MHZLTWQESA-N 0 0 557.572 7.455 50 5 KKBARN O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CC1)N(Cc1cccs1)Cc1ccc(F)cc1 ZINC000035771179 554073289 /nfs/dbraw/zinc/07/32/89/554073289.db2.gz YECBVVUKRXJYRU-UHFFFAOYSA-N 0 0 501.967 5.282 50 5 KKBARN Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C1CCCCC1 ZINC000035798908 554075220 /nfs/dbraw/zinc/07/52/20/554075220.db2.gz XXQNAQTWDUAPRA-SAPNQHFASA-N 0 0 531.678 6.368 50 5 KKBARN CCn1cc([C@@H](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccc(F)cc2)c2ccccc21 ZINC000035872179 554086491 /nfs/dbraw/zinc/08/64/91/554086491.db2.gz NWKBVNHAOBVRDL-SANMLTNESA-N 0 0 500.574 5.579 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NCCc1ccccc1 ZINC000035872503 554087035 /nfs/dbraw/zinc/08/70/35/554087035.db2.gz DGZYEMGJDQDCDF-NDEPHWFRSA-N 0 0 503.602 6.479 50 5 KKBARN CCCCCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000035872594 554087322 /nfs/dbraw/zinc/08/73/22/554087322.db2.gz ANKAHLDAWFIBKQ-SANMLTNESA-N 0 0 501.602 6.955 50 5 KKBARN Cc1cccc(Cc2c(C)nc(-c3ccccc3)nc2N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000035887809 554088892 /nfs/dbraw/zinc/08/88/92/554088892.db2.gz JKYABDUYFGHBHZ-UHFFFAOYSA-N 0 0 507.594 5.222 50 5 KKBARN O=C(C[C@@H](c1c[nH]c2ccccc21)c1cccc(C(F)(F)F)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035888569 554089423 /nfs/dbraw/zinc/08/94/23/554089423.db2.gz UGTODKBDYPSKCB-XMMPIXPASA-N 0 0 522.527 5.966 50 5 KKBARN Cc1ccc(C(=O)N2CCN(c3nc(CC(C)C)nc4sc5c(c43)CCCCC5)CC2)cc1[N+](=O)[O-] ZINC000035893298 554091417 /nfs/dbraw/zinc/09/14/17/554091417.db2.gz DXEVIZMDTHYZHQ-UHFFFAOYSA-N 0 0 507.660 5.338 50 5 KKBARN CCc1cccc2c([C@@H](CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3cccc4c3OCO4)c[nH]c21 ZINC000035908211 554092673 /nfs/dbraw/zinc/09/26/73/554092673.db2.gz BYROEMXJEXOHCC-VWLOTQADSA-N 0 0 526.593 5.238 50 5 KKBARN Cc1cc(-c2c(C)nc3c(OCc4ccc([N+](=O)[O-])cc4)cccn3c2=O)nn1-c1cccc(Cl)c1 ZINC000035911380 554094826 /nfs/dbraw/zinc/09/48/26/554094826.db2.gz PNHLLSGSGRYNPO-UHFFFAOYSA-N 0 0 501.930 5.305 50 5 KKBARN CCOCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000098015739 554101788 /nfs/dbraw/zinc/10/17/88/554101788.db2.gz ZJJYXUVBVPDXJG-UHFFFAOYSA-N 0 0 541.486 5.529 50 5 KKBARN CCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000098016910 554104726 /nfs/dbraw/zinc/10/47/26/554104726.db2.gz UWKOGPIRNPTEFZ-UHFFFAOYSA-N 0 0 564.017 6.511 50 5 KKBARN CC[C@H](C)N(Cc1cccn1Cc1cccc(OC)c1)C(=O)CN(CCC(C)C)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000098017665 554109643 /nfs/dbraw/zinc/10/96/43/554109643.db2.gz MQBGXVXNBHTQEG-VWLOTQADSA-N 0 0 562.711 6.077 50 5 KKBARN CCOCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)n1 ZINC000098018064 554111822 /nfs/dbraw/zinc/11/18/22/554111822.db2.gz JKXYPJAAHPBNKG-UHFFFAOYSA-N 0 0 575.931 6.182 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCc1ccc2c(c1)OCO2 ZINC000098021281 554117699 /nfs/dbraw/zinc/11/76/99/554117699.db2.gz VFVJCAGDLSCLLN-AREMUKBSSA-N 0 0 551.574 6.304 50 5 KKBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000098021355 554118457 /nfs/dbraw/zinc/11/84/57/554118457.db2.gz BPPKBAXCNRTDEI-UHFFFAOYSA-N 0 0 528.012 5.567 50 5 KKBARN C[C@@H](CCc1ccccc1)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000098022841 554119533 /nfs/dbraw/zinc/11/95/33/554119533.db2.gz KSGHRRVXMADZOO-QABMSTFYSA-N 0 0 549.646 7.396 50 5 KKBARN CC(C)c1ccc(NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc(C(=O)Nc3ccc(C(C)C)cc3)c2)cc1 ZINC000098043408 554127117 /nfs/dbraw/zinc/12/71/17/554127117.db2.gz GIRDXGPTGXSECG-UHFFFAOYSA-N 0 0 564.642 7.599 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(F)cc6F)o5)nc34)c21 ZINC000098046166 554136421 /nfs/dbraw/zinc/13/64/21/554136421.db2.gz JMELSLBODBHFSR-UHFFFAOYSA-N 0 0 517.439 6.332 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccccc6Br)cc5)nc34)c21 ZINC000098046177 554136425 /nfs/dbraw/zinc/13/64/25/554136425.db2.gz PYTOMBLKZZQDTK-UHFFFAOYSA-N 0 0 552.404 7.142 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6cccc([N+](=O)[O-])c6)o5)nc34)c21 ZINC000098046170 554136441 /nfs/dbraw/zinc/13/64/41/554136441.db2.gz XWCJFUASPQVAJY-UHFFFAOYSA-N 0 0 526.456 5.962 50 5 KKBARN Fc1ccc(OCc2cccc(-c3nc4c5sc6nc(C(F)(F)F)cc(-c7ccco7)c6c5ncn4n3)c2)c(F)c1 ZINC000098046267 554137335 /nfs/dbraw/zinc/13/73/35/554137335.db2.gz ZWPXGXHVDZCDCL-UHFFFAOYSA-N 0 0 579.510 7.690 50 5 KKBARN Cc1ccc2c(c1)c(=O)c1ccccc1n2CC(=O)Nc1cc(Oc2ccc(Cl)c(C)c2)cc([N+](=O)[O-])c1 ZINC000098049082 554163003 /nfs/dbraw/zinc/16/30/03/554163003.db2.gz KLVWQWARQVCFME-UHFFFAOYSA-N 0 0 527.964 6.764 50 5 KKBARN CCOC(=O)c1ccc(-n2c3nc(SCC(=O)Nc4cccc(OC)c4)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000098050132 554172350 /nfs/dbraw/zinc/17/23/50/554172350.db2.gz DRKANFUKRORASF-UHFFFAOYSA-N 0 0 601.735 6.533 50 5 KKBARN c1ccc2c(c1)c1c3ccccc3c3c4ccccc4c4c5ccccc5c5c6ccccc6c6c7ccccc7c2c2c1c3c4c5c62 ZINC000100007497 554178738 /nfs/dbraw/zinc/17/87/38/554178738.db2.gz XHJPOZDMDBETDO-UHFFFAOYSA-N 0 0 600.720 13.838 50 5 KKBARN CCc1c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)c1CC)c(CC)c5CC)c(CC)c4CC)c(CC)c3CC ZINC000100013448 554181038 /nfs/dbraw/zinc/18/10/38/554181038.db2.gz HCIIFBHDBOCSAF-UHFFFAOYSA-N 0 0 534.792 9.369 50 5 in-vitro KKBARN COc1cc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2[N+](=O)[O-])ccc1O ZINC000100026114 554183634 /nfs/dbraw/zinc/18/36/34/554183634.db2.gz APZHUERWPCATNU-YCRREMRBSA-N 0 0 575.746 5.437 50 5 KKBARN O=[N+]([O-])c1cc2c(c(Nc3ccc(Br)cc3)n(-c3ccc(Br)cc3)[n+]2[O-])c([N+](=O)[O-])c1 ZINC000100083995 554208180 /nfs/dbraw/zinc/20/81/80/554208180.db2.gz SNLZPESDACYESR-UHFFFAOYSA-N 0 0 549.135 5.349 50 5 KKBARN O=C(C1CCCC1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037384747 554238811 /nfs/dbraw/zinc/23/88/11/554238811.db2.gz BAWVWCNAWNPFIR-UHFFFAOYSA-N 0 0 509.610 5.411 50 5 KKBARN CC[C@@H](C)NC(=O)c1ccc(CSc2nnc(-c3ccccc3[N+](=O)[O-])n2Cc2ccccc2)cc1 ZINC000037398160 554240593 /nfs/dbraw/zinc/24/05/93/554240593.db2.gz AXQFYPMQKFYJQS-LJQANCHMSA-N 0 0 501.612 5.722 50 5 KKBARN CCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C/c1ccccc1O ZINC000100177507 554240912 /nfs/dbraw/zinc/24/09/12/554240912.db2.gz FGBQIHPDXYNZHO-RQZCQDPDSA-N 0 0 505.439 5.643 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000100190044 554244377 /nfs/dbraw/zinc/24/43/77/554244377.db2.gz GMSAFUHJUDCNLJ-UNDLXJOSSA-N 0 0 597.693 5.409 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000100189987 554244462 /nfs/dbraw/zinc/24/44/62/554244462.db2.gz MBFDJBKUEPQNHO-PRLWALMFSA-N 0 0 587.654 5.099 50 5 KKBARN COc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O ZINC000100231653 554257274 /nfs/dbraw/zinc/25/72/74/554257274.db2.gz QCGSJGQUAHKSOK-JAIQZWGSSA-N 0 0 547.467 5.557 50 5 KKBARN CC(C)c1ccc(CNc2cc(N3CCN(C(=O)/C=C/c4ccc(Cl)cc4Cl)CC3)ccc2[N+](=O)[O-])cc1 ZINC000100233284 554257615 /nfs/dbraw/zinc/25/76/15/554257615.db2.gz PRGBVGHQBUTIHI-XYOKQWHBSA-N 0 0 553.490 6.999 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1ccc(I)cc1 ZINC000100236637 554258562 /nfs/dbraw/zinc/25/85/62/554258562.db2.gz DKQURGYNAFZILY-QRVIBDJDSA-N 0 0 602.406 6.024 50 5 KKBARN CCOc1ccc(N2C(=O)/C(=C\c3ccc(Br)s3)S(=O)(=O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000100242039 554260721 /nfs/dbraw/zinc/26/07/21/554260721.db2.gz OOBAVDKGIKJFKX-OOIVEFLKSA-N 0 0 549.424 5.319 50 5 KKBARN CCCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2OCCC)c1 ZINC000043190977 554297717 /nfs/dbraw/zinc/29/77/17/554297717.db2.gz HHPCSNJFHBFOFR-UHFFFAOYSA-N 0 0 522.514 5.585 50 5 KKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)(F)F)cc1)N1CCCCC1 ZINC000044088043 554300898 /nfs/dbraw/zinc/30/08/98/554300898.db2.gz PYIABDJTDWHDQL-UHFFFAOYSA-N 0 0 506.506 5.451 50 5 KKBARN C[C@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100328065 554310958 /nfs/dbraw/zinc/31/09/58/554310958.db2.gz ZZIOMTWLAMOBJV-ZBBKGZSWSA-N 0 0 542.677 5.262 50 5 KKBARN Cc1ccc(-c2nn3c4ccc(NC(=O)c5ccccc5I)cc4nc3c3ccccc32)cc1 ZINC000050704716 554327505 /nfs/dbraw/zinc/32/75/05/554327505.db2.gz NLYAJEILKQIEJJ-UHFFFAOYSA-N 0 0 554.391 6.868 50 5 KKBARN CCCCc1nc2sc3c(ncn4c(SCC(=O)Nc5ccc(Cl)cc5Cl)nnc34)c2c2c1CCC2 ZINC000053334438 554340177 /nfs/dbraw/zinc/34/01/77/554340177.db2.gz RABBQVXYEVIKHY-UHFFFAOYSA-N 0 0 557.532 6.756 50 5 KKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000100360122 554342250 /nfs/dbraw/zinc/34/22/50/554342250.db2.gz WGBKNRSPEFGKJN-ZVHZXABRSA-N 0 0 524.982 6.462 50 5 KKBARN O=C(c1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1 ZINC000100368918 554354907 /nfs/dbraw/zinc/35/49/07/554354907.db2.gz PFAVQUGQZNRAAQ-UHFFFAOYSA-N 0 0 566.017 5.577 50 5 KKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl ZINC000100393649 554367909 /nfs/dbraw/zinc/36/79/09/554367909.db2.gz HRAIWGAYERNSEX-ACCUITESSA-N 0 0 544.980 5.769 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Cl)cc21)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000100397009 554370814 /nfs/dbraw/zinc/37/08/14/554370814.db2.gz FDHPFWIHSSPGIT-UHFFFAOYSA-N 0 0 573.388 7.949 50 5 KKBARN O=C(Cc1ccccc1Cl)N1CCN(c2ccc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000059211793 554385296 /nfs/dbraw/zinc/38/52/96/554385296.db2.gz YXIIXJCCDBSEQP-UHFFFAOYSA-N 0 0 562.070 5.382 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000059247759 554386596 /nfs/dbraw/zinc/38/65/96/554386596.db2.gz SDRAODLIRDWPGE-VPHSIRQSSA-N 0 0 585.682 5.707 50 5 KKBARN O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100457383 554396607 /nfs/dbraw/zinc/39/66/07/554396607.db2.gz GGNFCFPFCQLCEN-UHFFFAOYSA-N 0 0 588.445 5.616 50 5 KKBARN Cc1c(Cl)c(C)c(C2=NON3N(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)c4ccccc4N23)c(C)c1Cl ZINC000100492129 554403026 /nfs/dbraw/zinc/40/30/26/554403026.db2.gz FTMYWADJQCVODT-UHFFFAOYSA-N 0 0 543.323 5.641 50 5 KKBARN CCOC(=O)c1c2cc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3c2oc1-c1ccccc1 ZINC000100493169 554403978 /nfs/dbraw/zinc/40/39/78/554403978.db2.gz XSBDVKSBSMLPQT-UHFFFAOYSA-N 0 0 526.457 6.465 50 5 KKBARN COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4[N+](=O)[O-])sc3c2)cc1OC ZINC000059586673 554407436 /nfs/dbraw/zinc/40/74/36/554407436.db2.gz IAQYKUGRZWOPBK-UHFFFAOYSA-N 0 0 524.580 5.205 50 5 KKBARN CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C)cc3Cl)CC2)cc1 ZINC000059603081 554409368 /nfs/dbraw/zinc/40/93/68/554409368.db2.gz DOMKCDPVZMGPPN-UHFFFAOYSA-N 0 0 537.016 5.560 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Br)cc1)c1ccccc1I ZINC000100527974 554410529 /nfs/dbraw/zinc/41/05/29/554410529.db2.gz DDKDKNWOUKUMSB-UHFFFAOYSA-N 0 0 537.151 5.809 50 5 KKBARN COc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2cccc([N+](=O)[O-])c2)cc1OC ZINC000059612605 554412744 /nfs/dbraw/zinc/41/27/44/554412744.db2.gz QXEWSOOQUJFQCX-YRNVUSSQSA-N 0 0 555.328 5.086 50 5 KKBARN O=C(Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000100539710 554412816 /nfs/dbraw/zinc/41/28/16/554412816.db2.gz RSIIBCPFHSOULN-UHFFFAOYSA-N 0 0 522.742 7.224 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1 ZINC000059627256 554415874 /nfs/dbraw/zinc/41/58/74/554415874.db2.gz PENJOZUTXINNPT-UHFFFAOYSA-N 0 0 524.382 5.053 50 5 KKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Br)c(Br)c1 ZINC000100563269 554418893 /nfs/dbraw/zinc/41/88/93/554418893.db2.gz NNEIKMCUQQPDEF-BKUYFWCQSA-N 0 0 559.214 5.838 50 5 KKBARN COc1ccc(Br)c(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(C)cc2Br)c1 ZINC000100566464 554419977 /nfs/dbraw/zinc/41/99/77/554419977.db2.gz QAUNHSQGUOHMQQ-WSDLNYQXSA-N 0 0 589.240 5.846 50 5 KKBARN Cc1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2Br)c(Br)c1 ZINC000100566436 554420022 /nfs/dbraw/zinc/42/00/22/554420022.db2.gz OTFBQQDCGHOARY-FYJGNVAPSA-N 0 0 559.214 5.838 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cc(Cl)ccc1C ZINC000100567482 554420388 /nfs/dbraw/zinc/42/03/88/554420388.db2.gz OOLPJVLGAPOLBW-NHDPSOOVSA-N 0 0 544.789 5.737 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C)cc1Br ZINC000100567485 554420440 /nfs/dbraw/zinc/42/04/40/554420440.db2.gz MTJJRCNAMCACOP-MTJSOVHGSA-N 0 0 589.240 5.846 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100569441 554421057 /nfs/dbraw/zinc/42/10/57/554421057.db2.gz VFVDZLCRDWIMFP-GRSHGNNSSA-N 0 0 575.759 5.337 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(Cl)cc2)cc1Br ZINC000100569651 554421278 /nfs/dbraw/zinc/42/12/78/554421278.db2.gz ALTGVHZENCVIBH-NDENLUEZSA-N 0 0 530.762 5.429 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1Br ZINC000100569657 554421400 /nfs/dbraw/zinc/42/14/00/554421400.db2.gz IIPNXFHDUHNWKA-GRSHGNNSSA-N 0 0 575.759 5.337 50 5 KKBARN Cc1cc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1Br ZINC000100569633 554421407 /nfs/dbraw/zinc/42/14/07/554421407.db2.gz BXKKZUHXGRQQPR-JLPGSUDCSA-N 0 0 536.426 6.373 50 5 KKBARN CCOc1ccc([C@@H]2[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000100577683 554423597 /nfs/dbraw/zinc/42/35/97/554423597.db2.gz IBBVYFAYGFJVTB-FGZHOGPDSA-N 0 0 526.332 5.053 50 5 KKBARN O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1 ZINC000059735289 554427386 /nfs/dbraw/zinc/42/73/86/554427386.db2.gz FLKVFAJAHKGAMX-UHFFFAOYSA-N 0 0 549.562 5.062 50 5 KKBARN COc1ccc(CN2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000059776060 554429297 /nfs/dbraw/zinc/42/92/97/554429297.db2.gz VBNFBBXERORXBS-QFIPXVFZSA-N 0 0 521.323 5.218 50 5 KKBARN COc1ccc(-c2nc3ccccc3c(Nc3cc(Oc4ccc(F)cc4F)cc([N+](=O)[O-])c3)n2)cc1OC ZINC000100651915 554437308 /nfs/dbraw/zinc/43/73/08/554437308.db2.gz AVHXGHHRNDPUDS-UHFFFAOYSA-N 0 0 530.487 7.036 50 5 KKBARN COc1ccc(-c2nc3ccccc3c(Nc3cc(Sc4ccc(F)cc4)cc([N+](=O)[O-])c3)n2)cc1OC ZINC000100651920 554437328 /nfs/dbraw/zinc/43/73/28/554437328.db2.gz PCUVCEUORNNMCF-UHFFFAOYSA-N 0 0 528.565 7.256 50 5 KKBARN CCCCCn1c(=O)c2ccc3c4ccc5c(=O)n(CCCCC)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56 ZINC000100654820 554437666 /nfs/dbraw/zinc/43/76/66/554437666.db2.gz JNZZCMNXYAOLTO-UHFFFAOYSA-N 0 0 530.624 6.343 50 5 KKBARN O=[N+]([O-])c1cc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)ccc1Cl ZINC000100670934 554441236 /nfs/dbraw/zinc/44/12/36/554441236.db2.gz JTRXNWOACPEASY-KNQAVFIVSA-N 0 0 519.182 6.906 50 5 KKBARN O=[N+]([O-])c1cc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)ccc1Cl ZINC000100670857 554441286 /nfs/dbraw/zinc/44/12/86/554441286.db2.gz WDUVWKUENFIAEY-BVAGGSTKSA-N 0 0 534.797 7.406 50 5 KKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@]3(C)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000100731030 554459733 /nfs/dbraw/zinc/45/97/33/554459733.db2.gz QNCVYRUNQBYGKH-OFVILXPXSA-N 0 0 524.371 5.791 50 5 KKBARN O=C(Nc1cc2ccccc2cc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cc([N+](=O)[O-])ccc1Cl ZINC000100809118 554474755 /nfs/dbraw/zinc/47/47/55/554474755.db2.gz SGBJCVOLOLYKSW-UHFFFAOYSA-N 0 0 525.304 6.468 50 5 KKBARN O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NN(C(=S)Nc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000100838539 554486233 /nfs/dbraw/zinc/48/62/33/554486233.db2.gz RUANDARYORJCAJ-MHZLTWQESA-N 0 0 580.069 7.717 50 5 KKBARN CCCCOc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4cccc([N+](=O)[O-])c4)c(=O)n3n2)cc1 ZINC000100847635 554491507 /nfs/dbraw/zinc/49/15/07/554491507.db2.gz MBPBQTYOAGZZRS-ITYLOYPMSA-N 0 0 564.627 5.306 50 5 KKBARN O=C(NCc1ccco1)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000100862676 554496176 /nfs/dbraw/zinc/49/61/76/554496176.db2.gz MABVVIZVKLVETH-IMRQLAEWSA-N 0 0 533.544 5.128 50 5 KKBARN O=C(C1=C2C(O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000100870943 554498447 /nfs/dbraw/zinc/49/84/47/554498447.db2.gz YLFWWWSZUVYERX-KEZOAJOQSA-N 0 0 533.462 5.012 50 5 KKBARN Cc1c(C(=O)O[C@@H](c2ccccc2)C2CCN(C(=O)c3cccc([N+](=O)[O-])c3C)CC2)cccc1[N+](=O)[O-] ZINC000062566756 554506824 /nfs/dbraw/zinc/50/68/24/554506824.db2.gz ZDMXGCQDFQVWPQ-SANMLTNESA-N 0 0 517.538 5.570 50 5 KKBARN O=C1C(Nc2ccc(Br)cc2)=C[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(Br)cc1 ZINC000100891877 554512309 /nfs/dbraw/zinc/51/23/09/554512309.db2.gz AEWVWCKJBQGDSO-NRFANRHFSA-N 0 0 529.188 6.204 50 5 KKBARN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000068568940 554539551 /nfs/dbraw/zinc/53/95/51/554539551.db2.gz MCSXGHLTXBACQB-AESKLMAPSA-N 0 0 535.769 9.162 50 5 KKBARN O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)=N2)c1cccc([N+](=O)[O-])c1 ZINC000100999187 554551741 /nfs/dbraw/zinc/55/17/41/554551741.db2.gz IYHYUKZUKWDUEM-OAQYLSRUSA-N 0 0 507.337 5.801 50 5 KKBARN O=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000101007378 554555451 /nfs/dbraw/zinc/55/54/51/554555451.db2.gz YQCQNCMMZYAIDQ-NRFANRHFSA-N 0 0 507.337 5.801 50 5 KKBARN COc1ccccc1-n1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccc(I)cc2c1=O ZINC000101018427 554561354 /nfs/dbraw/zinc/56/13/54/554561354.db2.gz SALKRENJBHNEFU-FMIVXFBMSA-N 0 0 525.302 5.078 50 5 KKBARN CC(C)Cc1nc2onc(-c3cccc(Oc4ccccc4)c3)c2c(N2CCCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1 ZINC000101030010 554564905 /nfs/dbraw/zinc/56/49/05/554564905.db2.gz QEFGODUYRZLWHM-UHFFFAOYSA-N 0 0 592.656 6.536 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccccc2O)n1-c1ccc([N+](=O)[O-])cc1Cl ZINC000101035202 554565387 /nfs/dbraw/zinc/56/53/87/554565387.db2.gz QGSOFGPQUKHVHW-BJMVGYQFSA-N 0 0 545.720 5.428 50 5 KKBARN O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000101064299 554570934 /nfs/dbraw/zinc/57/09/34/554570934.db2.gz CWSVCPDOJGYHEP-NBJHOTSESA-N 0 0 620.459 6.213 50 5 KKBARN O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000101064304 554571210 /nfs/dbraw/zinc/57/12/10/554571210.db2.gz SXJKNKYNYILGKE-KCIBBDPESA-N 0 0 620.459 6.213 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000101076347 554577843 /nfs/dbraw/zinc/57/78/43/554577843.db2.gz VQGSKWNCKIQRPO-DSNGMDLFSA-N 0 0 594.805 6.322 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1ccc(Br)cc1 ZINC000101086408 554580747 /nfs/dbraw/zinc/58/07/47/554580747.db2.gz UCFIRLSJTKLLRW-RMKNXTFCSA-N 0 0 564.133 5.424 50 5 KKBARN Cc1nnc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2cccc(C(F)(F)F)c2)s1 ZINC000101139967 554652496 /nfs/dbraw/zinc/65/24/96/554652496.db2.gz MMJGLQSEPNUCMC-UHFFFAOYSA-N 0 0 520.518 5.357 50 5 KKBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000101177288 554665326 /nfs/dbraw/zinc/66/53/26/554665326.db2.gz PQNJRBOZUGZXEQ-GOJREDGKSA-N 0 0 604.463 5.246 50 5 KKBARN O=C(NCc1ccccc1Cl)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(C1CCCCC1)c2=O ZINC000101179899 554666414 /nfs/dbraw/zinc/66/64/14/554666414.db2.gz CDMAUJDMXJMUOC-UHFFFAOYSA-N 0 0 563.079 6.686 50 5 KKBARN O=[N+]([O-])c1cccc2c1cccc2N(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccccc1 ZINC000101192431 554670868 /nfs/dbraw/zinc/67/08/68/554670868.db2.gz KDMVACOEYJCAFK-JOCHJYFZSA-N 0 0 551.624 6.112 50 5 KKBARN COc1cc2nc(SCc3ccc(C(C)(C)C)cc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000101307862 554715318 /nfs/dbraw/zinc/71/53/18/554715318.db2.gz ZADFNTQYVHGMBW-UHFFFAOYSA-N 0 0 529.622 6.460 50 5 KKBARN CC[C@H](Sc1nc2cc(OC)c(OC)cc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21)C(=O)NC1CCCCC1 ZINC000101307937 554715528 /nfs/dbraw/zinc/71/55/28/554715528.db2.gz MGYLPVPNZDACRS-QHCPKHFHSA-N 0 0 550.641 5.190 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000101346901 554737605 /nfs/dbraw/zinc/73/76/05/554737605.db2.gz OYSRNMMEPGZPMG-QRVIBDJDSA-N 0 0 521.507 5.327 50 5 KKBARN CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@]2(S1)SC(c1ccccc1C)(c1ccccc1C)c1ccccc12 ZINC000101406748 554761947 /nfs/dbraw/zinc/76/19/47/554761947.db2.gz DGAYSWRVHOAXOV-WJOKGBTCSA-N 0 0 551.693 7.517 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)N1CCC(Cc2ccccc2)CC1 ZINC000101446477 554774005 /nfs/dbraw/zinc/77/40/05/554774005.db2.gz NAUWKQYMAWNUHN-JGCGQSQUSA-N 0 0 557.694 7.601 50 5 KKBARN CC(C)(C)[C@H]1CCc2c(sc3c2c2nnc(SCC(=O)c4ccccc4)n2c2nnc(SCC(=O)c4ccccc4)n23)C1 ZINC000101542602 554795767 /nfs/dbraw/zinc/79/57/67/554795767.db2.gz KNKXRFXQCIZYQZ-NRFANRHFSA-N 0 0 626.833 7.088 50 5 KKBARN COc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101585789 554801427 /nfs/dbraw/zinc/80/14/27/554801427.db2.gz FNYDWJUVKLWRMT-SANMLTNESA-N 0 0 538.564 5.288 50 5 KKBARN CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN32)cc1 ZINC000101589800 554801954 /nfs/dbraw/zinc/80/19/54/554801954.db2.gz KHCJVOYEERZCRS-SOOJPDKZSA-N 0 0 599.599 5.502 50 5 KKBARN CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN32)cc1 ZINC000101591375 554802790 /nfs/dbraw/zinc/80/27/90/554802790.db2.gz XIRUWOOZGAGXCD-CXNUKBDRSA-N 0 0 599.599 5.502 50 5 KKBARN O=C(Oc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl)c1ccccc1 ZINC000101622387 554809889 /nfs/dbraw/zinc/80/98/89/554809889.db2.gz XBSUVIJOQWRFOK-UHFFFAOYSA-N 0 0 536.949 5.503 50 5 KKBARN O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc(N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1 ZINC000101639637 554814047 /nfs/dbraw/zinc/81/40/47/554814047.db2.gz NAXGDXOCKFVDFO-ROUUACIJSA-N 0 0 551.949 5.435 50 5 KKBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O ZINC000101640428 554814312 /nfs/dbraw/zinc/81/43/12/554814312.db2.gz PSEKPNQEVCPJLZ-QNGWXLTQSA-N 0 0 531.977 5.828 50 5 KKBARN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101648372 554816012 /nfs/dbraw/zinc/81/60/12/554816012.db2.gz DDISXWZZZYTVPI-IPBJYNAHSA-N 0 0 537.660 8.098 50 5 KKBARN CC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1cccc(Cl)c1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000101658362 554820247 /nfs/dbraw/zinc/82/02/47/554820247.db2.gz JQHZDYIAOTUZHI-NDEPHWFRSA-N 0 0 528.996 6.026 50 5 KKBARN CCCCCc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000101670569 554824037 /nfs/dbraw/zinc/82/40/37/554824037.db2.gz ICZJZIATRJSWEA-QVJCSHTLSA-N 0 0 611.698 7.184 50 5 KKBARN CCOc1cc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000101671139 554824740 /nfs/dbraw/zinc/82/47/40/554824740.db2.gz GRKVKYDAHGSZLD-SLQPCKNISA-N 0 0 604.413 5.666 50 5 KKBARN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2ccccc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000101672149 554825506 /nfs/dbraw/zinc/82/55/06/554825506.db2.gz DALZFEOJMMDWHB-ZXFZPVEDSA-N 0 0 569.617 6.149 50 5 KKBARN CC(C)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN32)cc1 ZINC000101672301 554825917 /nfs/dbraw/zinc/82/59/17/554825917.db2.gz NNMUSNAJXQOONC-UOWMXVQPSA-N 0 0 599.643 6.364 50 5 KKBARN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccc(F)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000101672564 554826078 /nfs/dbraw/zinc/82/60/78/554826078.db2.gz DPAPWPGRWVQXGD-WFPUBZAHSA-N 0 0 573.580 5.980 50 5 KKBARN CCCCCc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000101673746 554827399 /nfs/dbraw/zinc/82/73/99/554827399.db2.gz RTWWHVYTDFRGAQ-ITMBJVNVSA-N 0 0 625.725 7.574 50 5 KKBARN CC[C@@H](C)[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000101961723 554853552 /nfs/dbraw/zinc/85/35/52/554853552.db2.gz NWZAOZZGZOZTKX-PXAZEXFGSA-N 0 0 533.408 5.051 50 5 KKBARN CC[C@H](C)[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000101961728 554853556 /nfs/dbraw/zinc/85/35/56/554853556.db2.gz NWZAOZZGZOZTKX-SJCJKPOMSA-N 0 0 533.408 5.051 50 5 KKBARN CC(C)c1ccc(NC2=C(Sc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)N(Cc3ccco3)C2=O)cc1 ZINC000101977365 554863175 /nfs/dbraw/zinc/86/31/75/554863175.db2.gz LZGCTOQUYFEYOZ-UHFFFAOYSA-N 0 0 582.638 6.548 50 5 KKBARN O=C([C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000101978990 554863374 /nfs/dbraw/zinc/86/33/74/554863374.db2.gz ATJCELYOUQRWTN-SXOMAYOGSA-N 0 0 530.650 5.228 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2nn(CC)cc2[N+](=O)[O-])[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000101994367 554864685 /nfs/dbraw/zinc/86/46/85/554864685.db2.gz JIZBZIOCNVYPER-NPDUBIEBSA-N 0 0 543.624 6.045 50 5 KKBARN CC[C@@H](C)NC(=O)c1nn(-c2cc(C)ccc2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N[C@@H](C)CC)c1C ZINC000102033248 554868363 /nfs/dbraw/zinc/86/83/63/554868363.db2.gz MYFLQHMGTCBYTH-MOPGFXCFSA-N 0 0 557.673 5.103 50 5 KKBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)Nc2cccc(C)c2)nn1-c1ccc(C)cc1 ZINC000102034142 554868621 /nfs/dbraw/zinc/86/86/21/554868621.db2.gz MKUHELQWCIJPBB-FQEVSTJZSA-N 0 0 577.663 5.827 50 5 KKBARN Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3-c3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000102088746 554877178 /nfs/dbraw/zinc/87/71/78/554877178.db2.gz ZUTJKBCOXICYBN-UHFFFAOYSA-N 0 0 538.556 6.507 50 5 KKBARN Cc1cccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccc(C)cc2C)[C@@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000102120514 554883575 /nfs/dbraw/zinc/88/35/75/554883575.db2.gz MDZLVUJLNGCJOU-MHZLTWQESA-N 0 0 536.592 5.896 50 5 KKBARN Cc1cccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccc(C)cc2C)[C@H]3c2ccccc2[N+](=O)[O-])c1 ZINC000102120508 554883580 /nfs/dbraw/zinc/88/35/80/554883580.db2.gz BECJXIYPJJFXJF-HHHXNRCGSA-N 0 0 536.592 5.896 50 5 KKBARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(C)cc3)cnn2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102120704 554883609 /nfs/dbraw/zinc/88/36/09/554883609.db2.gz KQHAYJMHEANOOW-AREMUKBSSA-N 0 0 538.564 5.288 50 5 KKBARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(F)cc3)cnn2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102121044 554884052 /nfs/dbraw/zinc/88/40/52/554884052.db2.gz KFAINJULSZHWSI-VWLOTQADSA-N 0 0 542.527 5.119 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cnn(-c2cccc(C)c2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000102131781 554885751 /nfs/dbraw/zinc/88/57/51/554885751.db2.gz OUXIWDCGRKNKKT-UHFFFAOYSA-N 0 0 535.601 5.464 50 5 KKBARN COc1ccc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1OC ZINC000102132357 554886473 /nfs/dbraw/zinc/88/64/73/554886473.db2.gz USVJVPKFCBNFMB-UHFFFAOYSA-N 0 0 551.600 5.165 50 5 KKBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)cnn2-c2cccc(F)c2)CC1 ZINC000102132681 554886858 /nfs/dbraw/zinc/88/68/58/554886858.db2.gz JTMHEXVJKXZTKS-UHFFFAOYSA-N 0 0 527.528 5.426 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cnn(-c2ccc(C)cc2C)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000102133210 554887313 /nfs/dbraw/zinc/88/73/13/554887313.db2.gz DEVLHECKCUOWSF-UHFFFAOYSA-N 0 0 549.628 5.773 50 5 KKBARN CCOc1cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[C@@H](C(C)(C)CC)C4)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000102156022 554889873 /nfs/dbraw/zinc/88/98/73/554889873.db2.gz GGTNJFFKTJXNLZ-QUGAMOGWSA-N 0 0 580.663 7.726 50 5 KKBARN O=C(Cc1ccccc1)Nc1ccc(Cc2ccc(NC(=O)Cc3ccccc3)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000102243119 554903273 /nfs/dbraw/zinc/90/32/73/554903273.db2.gz KHGAZUVXQAHRME-UHFFFAOYSA-N 0 0 524.533 5.456 50 5 KKBARN O=C(CSc1nnc2c3sc4nc(-c5ccccc5)c5c(c4c3ncn12)CCC5)NC(c1ccccc1)c1ccccc1 ZINC000102435756 554928080 /nfs/dbraw/zinc/92/80/80/554928080.db2.gz IUEBSYONTRXVIT-UHFFFAOYSA-N 0 0 598.757 7.041 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000102439947 554929178 /nfs/dbraw/zinc/92/91/78/554929178.db2.gz ALPBRAWMIUYVDR-VGBJTSDXSA-N 0 0 559.553 5.590 50 5 KKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000102453444 554933630 /nfs/dbraw/zinc/93/36/30/554933630.db2.gz UZXJMYMZRFXGLF-PMERELPUSA-N 0 0 568.029 8.615 50 5 KKBARN COc1ccccc1N1CCN(CCCNc2cc3oc4ccc(C)cc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1 ZINC000102477536 554937036 /nfs/dbraw/zinc/93/70/36/554937036.db2.gz RKABWBAVAYRDMO-UHFFFAOYSA-N 0 0 574.681 5.882 50 5 KKBARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000102520628 554949677 /nfs/dbraw/zinc/94/96/77/554949677.db2.gz SIZOYRUQLNGWSY-PMERELPUSA-N 0 0 527.621 8.228 50 5 KKBARN O=C(c1ccccc1)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccco1 ZINC000102527541 554952891 /nfs/dbraw/zinc/95/28/91/554952891.db2.gz OMNFCTJKSGXYMP-ONOMSOESSA-N 0 0 505.530 7.052 50 5 KKBARN O=C(Nc1ccc(C(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c(Cl)c2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000102577562 554971778 /nfs/dbraw/zinc/97/17/78/554971778.db2.gz XYHQVSKOKYRVEX-UHFFFAOYSA-N 0 0 544.907 5.892 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000102608051 554980092 /nfs/dbraw/zinc/98/00/92/554980092.db2.gz DEPJQGHMZANGJK-UHFFFAOYSA-N 0 0 556.019 5.809 50 5 KKBARN CCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1 ZINC000102659822 555000081 /nfs/dbraw/zinc/00/00/81/555000081.db2.gz XZJYARVSIANNGT-SANMLTNESA-N 0 0 578.448 5.922 50 5 KKBARN O=C(NC1CCCC1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(CCc1ccccc1)c2=O ZINC000102667382 555002001 /nfs/dbraw/zinc/00/20/01/555002001.db2.gz HQPSQLCKMJXHNX-UHFFFAOYSA-N 0 0 528.634 5.512 50 5 KKBARN COc1cc(OC)cc(-n2c(=O)c3ccc(C(=O)NC4CCCC4)cc3nc2SCc2cccc([N+](=O)[O-])c2)c1 ZINC000102681778 555006055 /nfs/dbraw/zinc/00/60/55/555006055.db2.gz LPYNVLSWELKXSL-UHFFFAOYSA-N 0 0 560.632 5.276 50 5 KKBARN COc1cc(OC)c(OC)cc1/C=C/c1nc2cc3ccccc3cc2c(=O)n1-c1ccc(C)cc1Br ZINC000102735717 555026233 /nfs/dbraw/zinc/02/62/33/555026233.db2.gz PSXYVYXTBYFTOC-ZRDIBKRKSA-N 0 0 557.444 6.806 50 5 KKBARN Oc1c2c(c(O)n1-c1ccc(Cl)cc1)[C@H](c1c3ccccc3cc3ccccc31)N(c1ccccc1)O2 ZINC000102738714 555027522 /nfs/dbraw/zinc/02/75/22/555027522.db2.gz XOGFVUWLFDJLNB-YTCPBCGMSA-N 0 0 504.973 6.698 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102747798 555041679 /nfs/dbraw/zinc/04/16/79/555041679.db2.gz HYBUQLUCDVUQJM-ISJGIBHGSA-N 0 0 515.909 5.559 50 5 KKBARN O=C(CN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C1CC1)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(Cl)cc1 ZINC000102753970 555045628 /nfs/dbraw/zinc/04/56/28/555045628.db2.gz KNCQIPJPALDSAH-NDEPHWFRSA-N 0 0 541.995 6.171 50 5 KKBARN O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)Nc1nc(-c2ccccc2)cs1 ZINC000102764606 555054348 /nfs/dbraw/zinc/05/43/48/555054348.db2.gz WIHMBDIAKBJWPJ-UHFFFAOYSA-N 0 0 522.615 5.159 50 5 KKBARN Cc1oc(-c2ccccc2)nc1CN(Cc1nc(-c2ccccc2)oc1C)[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000102787226 555068046 /nfs/dbraw/zinc/06/80/46/555068046.db2.gz VZWYOBMIHGPVQT-WDYNHAJCSA-N 0 0 554.603 5.618 50 5 KKBARN COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000102792873 555069667 /nfs/dbraw/zinc/06/96/67/555069667.db2.gz VHAYLQVBACKSHU-QQOMFYSDSA-N 0 0 557.603 6.066 50 5 KKBARN CC[C@H](C)N(CC(=O)N(Cc1sccc1C)Cc1ccc(F)cc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000102849484 555084740 /nfs/dbraw/zinc/08/47/40/555084740.db2.gz OLTMOJVVOMOGFV-SFHVURJKSA-N 0 0 532.037 6.227 50 5 KKBARN Cc1ccc2oc3cc(NCCCN4CCN(Cc5ccc6c(c5)OCO6)CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000102859784 555089928 /nfs/dbraw/zinc/08/99/28/555089928.db2.gz BZBMZWZHDMFPGK-UHFFFAOYSA-N 0 0 602.691 5.598 50 5 KKBARN CCOC(=O)c1c2c(sc1N1C(=O)[C@@H]3ON(c4ccccc4C)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C1=O)CCCC2 ZINC000102862081 555091944 /nfs/dbraw/zinc/09/19/44/555091944.db2.gz GAKOOUXIFVPRHC-DSNGMDLFSA-N 0 0 561.616 5.071 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)c2ccccc2n3CC)c(=O)n1Cc1ccc2c(c1)OCO2 ZINC000102883650 555111990 /nfs/dbraw/zinc/11/19/90/555111990.db2.gz OQNARRNLNVDNJN-UHFFFAOYSA-N 0 0 592.659 6.751 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000102887490 555119165 /nfs/dbraw/zinc/11/91/65/555119165.db2.gz WSGLHCKEQPBWEB-UUQNIDNHSA-N 0 0 576.008 6.104 50 5 KKBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102896314 555136009 /nfs/dbraw/zinc/13/60/09/555136009.db2.gz LBNYTRPIGAZBEM-NLDZOOGBSA-N 0 0 579.565 5.182 50 5 KKBARN CC(C)[C@H](NC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc2c(c1)OCCCO2 ZINC000102901320 555139930 /nfs/dbraw/zinc/13/99/30/555139930.db2.gz DLKBRBGTHKCPON-VWLOTQADSA-N 0 0 546.567 7.053 50 5 KKBARN C[S@](=O)(=NP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1 ZINC000102921141 555146320 /nfs/dbraw/zinc/14/63/20/555146320.db2.gz VSIMHFSSALKBBS-PSXMRANNSA-N 0 0 538.387 5.069 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000102928600 555154144 /nfs/dbraw/zinc/15/41/44/555154144.db2.gz OMOKKGZHHSVWMZ-JERPQPCYSA-N 0 0 610.711 6.666 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(Cc1ccccc1)C[C@H](O)COc1ccc2oc3ccccc3c2c1 ZINC000102929434 555155337 /nfs/dbraw/zinc/15/53/37/555155337.db2.gz SUHAOCWMJQQSJU-QHCPKHFHSA-N 0 0 546.601 5.433 50 5 KKBARN Cc1c2c(c(C)n1-c1ccc(C)cc1)[P@@](=O)(Nc1ccc([N+](=O)[O-])cc1Br)N(c1ccccc1)N=C2 ZINC000102937822 555166031 /nfs/dbraw/zinc/16/60/31/555166031.db2.gz MDSKPJXWSUKGNG-PSXMRANNSA-N 0 0 564.380 6.858 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@](=Nc1cccc([N+](=O)[O-])c1)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2 ZINC000102940913 555169950 /nfs/dbraw/zinc/16/99/50/555169950.db2.gz VBEZGGIXEBEYAV-RRHRGVEJSA-N 0 0 559.542 5.572 50 5 KKBARN CC(C)(C)c1ccc(C(=O)O/C(=C(\Sc2ccccc2[N+](=O)[O-])c2nc3ccccc3s2)c2ccccc2)cc1 ZINC000102944352 555171196 /nfs/dbraw/zinc/17/11/96/555171196.db2.gz VRRBSCFMKFWDPK-ZIADKAODSA-N 0 0 566.704 8.977 50 5 KKBARN CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000102959283 555174646 /nfs/dbraw/zinc/17/46/46/555174646.db2.gz HZWNHXFHBPRORS-UHFFFAOYSA-N 0 0 528.030 6.786 50 5 KKBARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000102969902 555181189 /nfs/dbraw/zinc/18/11/89/555181189.db2.gz UNDIMEQHGWFOKV-LJAQVGFWSA-N 0 0 513.594 7.838 50 5 KKBARN O=C(/C=C/c1ccc(Cl)cc1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102969623 555181228 /nfs/dbraw/zinc/18/12/28/555181228.db2.gz HCBIWLTWSUYYOV-BPOQCIFTSA-N 0 0 542.979 6.993 50 5 KKBARN COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])cc1 ZINC000102971522 555181743 /nfs/dbraw/zinc/18/17/43/555181743.db2.gz RTJFMDGBDOJBRX-UHFFFAOYSA-N 0 0 549.071 5.840 50 5 KKBARN C[C@@H](OC(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000102975126 555184696 /nfs/dbraw/zinc/18/46/96/555184696.db2.gz GJHRPFWEXAZYED-GFCCVEGCSA-N 0 0 589.907 5.391 50 5 KKBARN CCN(CC)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1 ZINC000102996263 555195702 /nfs/dbraw/zinc/19/57/02/555195702.db2.gz GLTRBEUQLAQIMO-UHFFFAOYSA-N 0 0 595.461 5.588 50 5 KKBARN O=C(COC(=O)c1c2c(nc3ccccc31)/C(=C/c1cccc(Oc3ccccc3)c1)CC2)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000103000438 555199960 /nfs/dbraw/zinc/19/99/60/555199960.db2.gz JXAJXBRFCOQPRV-OQKWZONESA-N 0 0 606.034 7.871 50 5 KKBARN O=C(Nc1ccc2c(c1)nc1n2CCCCC1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000103011089 555206281 /nfs/dbraw/zinc/20/62/81/555206281.db2.gz OKCYGVUCZWQPKD-UHFFFAOYSA-N 0 0 526.540 7.093 50 5 KKBARN CCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000103021191 555212356 /nfs/dbraw/zinc/21/23/56/555212356.db2.gz DPLOMISZAIKAPR-UHFFFAOYSA-N 0 0 539.654 5.106 50 5 KKBARN Cc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(CCC(C)C)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(=O)c2c1 ZINC000103025665 555215866 /nfs/dbraw/zinc/21/58/66/555215866.db2.gz FONGBFGIQLDRTM-UHFFFAOYSA-N 0 0 591.686 5.275 50 5 KKBARN CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103055809 555237206 /nfs/dbraw/zinc/23/72/06/555237206.db2.gz JNJIHAHUUBFAKF-LFIBNONCSA-N 0 0 542.611 5.737 50 5 KKBARN Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2C)CC[C@@H](C)C4)c([N+](=O)[O-])c1 ZINC000103057243 555238343 /nfs/dbraw/zinc/23/83/43/555238343.db2.gz KSDHMKDCAKAXRG-MRXNPFEDSA-N 0 0 534.663 5.828 50 5 KKBARN CCOCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000103057783 555238607 /nfs/dbraw/zinc/23/86/07/555238607.db2.gz ZBQGMIXOKYNBHD-UHFFFAOYSA-N 0 0 541.486 5.529 50 5 KKBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1Oc1nc(Cc2ccc(C)cc2)ns1 ZINC000103059394 555239668 /nfs/dbraw/zinc/23/96/68/555239668.db2.gz LAZXEGILMJEWPC-UHFFFAOYSA-N 0 0 545.621 5.109 50 5 KKBARN COc1ccc(C(=O)N2CCN(Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(C)c5)cn43)CC2)cc1 ZINC000103065776 555246252 /nfs/dbraw/zinc/24/62/52/555246252.db2.gz HPDPAFQRKDPONS-UHFFFAOYSA-N 0 0 561.642 5.852 50 5 KKBARN CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccco1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103068751 555249494 /nfs/dbraw/zinc/24/94/94/555249494.db2.gz XOQHPXKMZUPCPM-MHZLTWQESA-N 0 0 532.984 6.010 50 5 KKBARN CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000103068903 555249680 /nfs/dbraw/zinc/24/96/80/555249680.db2.gz NPBVJHXUVZPYCI-UHFFFAOYSA-N 0 0 542.636 5.517 50 5 KKBARN CCCn1c(=O)c2c3c(sc2nc1S[C@H](C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)CCC3 ZINC000103069769 555250336 /nfs/dbraw/zinc/25/03/36/555250336.db2.gz DCDKOAHSUZSWSF-CYBMUJFWSA-N 0 0 541.680 5.508 50 5 KKBARN COc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccc(Cl)cc3Cl)c2Cl)c(C)cc1[N+](=O)[O-] ZINC000103070616 555251326 /nfs/dbraw/zinc/25/13/26/555251326.db2.gz JHGCHPKZTMHXCN-UHFFFAOYSA-N 0 0 541.775 5.221 50 5 KKBARN O=C(/C=C/c1ccc(Br)o1)O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000103073025 555252684 /nfs/dbraw/zinc/25/26/84/555252684.db2.gz ZXHRJZQBWRSTCN-OJLWIZQOSA-N 0 0 550.159 5.649 50 5 KKBARN COc1cc(NC(=O)COC(=O)c2c3ccccc3nc3c2C[C@@H](C(C)(C)C)C/C3=C/c2cccs2)c(C)cc1[N+](=O)[O-] ZINC000103081875 555260855 /nfs/dbraw/zinc/26/08/55/555260855.db2.gz XRUOIGOAMQEHTO-LDVBQKTRSA-N 0 0 599.709 7.466 50 5 KKBARN Cc1cc(NC(=O)COC(=O)c2c3ccccc3nc3c2C[C@H](C(C)(C)C)C/C3=C/c2cccs2)c([N+](=O)[O-])cc1C ZINC000103081843 555260927 /nfs/dbraw/zinc/26/09/27/555260927.db2.gz LZPANSKBHSXCDT-CSMMYAOASA-N 0 0 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O=C(N[C@@H](Cc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1 ZINC000103197609 555335465 /nfs/dbraw/zinc/33/54/65/555335465.db2.gz CXAGUGSSDKUVOY-MHZLTWQESA-N 0 0 604.519 7.488 50 5 KKBARN O=C(N[C@@H](Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl ZINC000103221390 555341142 /nfs/dbraw/zinc/34/11/42/555341142.db2.gz FUPXIXYTDFEIEG-MHZLTWQESA-N 0 0 588.064 6.974 50 5 KKBARN O=[N+]([O-])c1ccc(-n2c(SCc3ccccc3)nnc2[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000103221259 555341172 /nfs/dbraw/zinc/34/11/72/555341172.db2.gz UOLIZSHOCDFUCI-HKBQPEDESA-N 0 0 621.744 6.883 50 5 KKBARN CCCS(=O)(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000103316747 555358410 /nfs/dbraw/zinc/35/84/10/555358410.db2.gz MKFFTVPMXZKHRG-UHFFFAOYSA-N 0 0 554.072 5.087 50 5 KKBARN O=C(c1ccc(F)cc1)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103373019 555368146 /nfs/dbraw/zinc/36/81/46/555368146.db2.gz QZFJQXQOWVESDM-UHFFFAOYSA-N 0 0 535.579 5.674 50 5 KKBARN Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2CN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000103373067 555368465 /nfs/dbraw/zinc/36/84/65/555368465.db2.gz QGFBPEWJOZJUAH-UHFFFAOYSA-N 0 0 566.061 6.496 50 5 KKBARN O=C(C1CCC1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103385227 555373615 /nfs/dbraw/zinc/37/36/15/555373615.db2.gz BOYRHRAOFPCONL-UHFFFAOYSA-N 0 0 530.028 5.674 50 5 KKBARN O=C(c1ccc(F)cc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103385119 555373694 /nfs/dbraw/zinc/37/36/94/555373694.db2.gz LYFUCXPJQVGSRF-UHFFFAOYSA-N 0 0 570.024 6.327 50 5 KKBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1-c1cccc(Cl)c1 ZINC000103404029 555390191 /nfs/dbraw/zinc/39/01/91/555390191.db2.gz GFVXWLLGODTELL-MRXNPFEDSA-N 0 0 588.042 5.134 50 5 KKBARN O=C(Nc1ccc(SC2=C(Nc3ccc(F)cc3)C(=O)N(c3ccccc3)C2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000103408374 555393715 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CCN1CCN(C(=O)C[C@@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2cccc([N+](=O)[O-])c2)CC1 ZINC000103416961 555397929 /nfs/dbraw/zinc/39/79/29/555397929.db2.gz JYEXTUDLWZMKLF-AREMUKBSSA-N 0 0 541.608 5.192 50 5 KKBARN COc1ccc(Cn2cc([C@H](CC(=O)NCCc3ccccn3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000103420849 555401385 /nfs/dbraw/zinc/40/13/85/555401385.db2.gz PAIGEYSMEFYDAG-GDLZYMKVSA-N 0 0 534.616 5.882 50 5 KKBARN COc1ccc(S(=O)(=O)N2CCN(Cc3c(-c4ccccc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn43)CC2)cc1 ZINC000103424829 555405129 /nfs/dbraw/zinc/40/51/29/555405129.db2.gz OZADOQJJHBWUIX-UHFFFAOYSA-N 0 0 583.670 5.092 50 5 KKBARN Cc1ccc(C)c(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)c5ccccc5F)CC4)n3c2)c1 ZINC000103424750 555405159 /nfs/dbraw/zinc/40/51/59/555405159.db2.gz QCNOBNSHQKULNA-UHFFFAOYSA-N 0 0 563.633 6.290 50 5 KKBARN Cc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2CN2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 ZINC000103424854 555405538 /nfs/dbraw/zinc/40/55/38/555405538.db2.gz 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CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N[C@@H](C)CC)nn1-c1cccc(Cl)c1 ZINC000103434196 555416733 /nfs/dbraw/zinc/41/67/33/555416733.db2.gz PNCLGTVZAQXTAL-JKSUJKDBSA-N 0 0 564.064 5.140 50 5 KKBARN CC[C@@H](C)NC(=O)c1nn(-c2cccc(Cl)c2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N[C@@H](C)CC)c1C ZINC000103434190 555416754 /nfs/dbraw/zinc/41/67/54/555416754.db2.gz PNCLGTVZAQXTAL-CVEARBPZSA-N 0 0 564.064 5.140 50 5 KKBARN CO[C@@H]1CCC[C@H](C(=O)N2CCN(Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)C1 ZINC000103434635 555417027 /nfs/dbraw/zinc/41/70/27/555417027.db2.gz IKGZNYJQTJDZIN-LITSAYRRSA-N 0 0 581.717 6.043 50 5 KKBARN COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2CN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000103434722 555417297 /nfs/dbraw/zinc/41/72/97/555417297.db2.gz TVZQPENWEMKCRP-UHFFFAOYSA-N 0 0 561.642 5.852 50 5 KKBARN Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103434747 555417312 /nfs/dbraw/zinc/41/73/12/555417312.db2.gz KPBYKZFHTVMFSZ-UHFFFAOYSA-N 0 0 590.640 6.060 50 5 KKBARN O=C(c1ccccc1Cl)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103434752 555417378 /nfs/dbraw/zinc/41/73/78/555417378.db2.gz RTXCOXZPJCGYGK-UHFFFAOYSA-N 0 0 620.031 7.207 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103540849 555438369 /nfs/dbraw/zinc/43/83/69/555438369.db2.gz JOLGNNANNAVUIK-NBJHOTSESA-N 0 0 586.560 5.359 50 5 KKBARN O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103546797 555440990 /nfs/dbraw/zinc/44/09/90/555440990.db2.gz WSGLHCKEQPBWEB-KCIBBDPESA-N 0 0 576.008 6.104 50 5 KKBARN O=C(c1cccs1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103547504 555441596 /nfs/dbraw/zinc/44/15/96/555441596.db2.gz ITCOWSBAYTXBHQ-OVDFTCDZSA-N 0 0 547.592 5.512 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000103549395 555442388 /nfs/dbraw/zinc/44/23/88/555442388.db2.gz HKAUMPZMOFDTTB-KVOHOPFUSA-N 0 0 585.616 5.850 50 5 KKBARN O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N21 ZINC000103551430 555443656 /nfs/dbraw/zinc/44/36/56/555443656.db2.gz LRNYNWZTGLBQKI-OVDFTCDZSA-N 0 0 582.037 6.166 50 5 KKBARN COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000103552458 555444442 /nfs/dbraw/zinc/44/44/42/555444442.db2.gz FCQOIALZWRCTEL-UIUKDCGCSA-N 0 0 585.616 5.850 50 5 KKBARN O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103559993 555448379 /nfs/dbraw/zinc/44/83/79/555448379.db2.gz JSYSUCVPWDEWLW-KCIBBDPESA-N 0 0 576.008 6.104 50 5 KKBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N/C(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000103629867 555459550 /nfs/dbraw/zinc/45/95/50/555459550.db2.gz VZCNFTQOJOBDKQ-WIKZRCHHSA-N 0 0 560.654 5.668 50 5 KKBARN O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)[C@]3(S2)SC(c2ccccc2)(c2ccccc2)c2ccccc23)cc1 ZINC000103696118 555463649 /nfs/dbraw/zinc/46/36/49/555463649.db2.gz GKEPEEKZLXQXQO-MGBGTMOVSA-N 0 0 557.700 8.359 50 5 KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000245227505 560037420 /nfs/dbraw/zinc/03/74/20/560037420.db2.gz HWWNKOPGLSAYEI-GQYIMDIZSA-N 0 0 535.769 9.162 50 5 biogenic,in-vitro KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253537501 560039922 /nfs/dbraw/zinc/03/99/22/560039922.db2.gz HWWNKOPGLSAYEI-UOQDHYJASA-N 0 0 535.769 9.162 50 5 biogenic,in-vitro KKBARN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n([C@@H](C)c3ccccc3)c2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000103855325 571366037 /nfs/dbraw/zinc/36/60/37/571366037.db2.gz AKGSKXOGTSQKBX-JVIWHDFBSA-N 0 0 617.687 6.895 50 5 KKBARN O=C(c1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 ZINC000104048081 571371656 /nfs/dbraw/zinc/37/16/56/571371656.db2.gz PSKLIOBANDLWFU-ANCADKHLSA-N 0 0 579.660 5.899 50 5 KKBARN CN1CCN(c2ccc(C(=O)N3N=C4/C(=C/c5ccc(F)cc5)CCC[C@@H]4[C@H]3c3ccc(F)cc3)cc2[N+](=O)[O-])CC1 ZINC000104051046 571371804 /nfs/dbraw/zinc/37/18/04/571371804.db2.gz KNKXBQHWWCJXGZ-LDRVUKIPSA-N 0 0 571.628 6.062 50 5 KKBARN O=[N+]([O-])c1cccc([C@H]2Oc3c(Br)cc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 ZINC000104093752 571373614 /nfs/dbraw/zinc/37/36/14/571373614.db2.gz NCFCNLDUFKRJEB-AZGAKELHSA-N 0 0 579.248 7.515 50 5 KKBARN CCOc1ccc(N2C(=O)CS[C@]23c2ccccc2N(CN2CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC2)C3=O)cc1 ZINC000104162078 571375819 /nfs/dbraw/zinc/37/58/19/571375819.db2.gz FZWBLZCVVCRJGB-LJAQVGFWSA-N 0 0 627.645 5.071 50 5 KKBARN CCOc1ccc(N2C(=O)CS[C@@]23c2ccccc2N(CN2CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC2)C3=O)cc1 ZINC000104162074 571375830 /nfs/dbraw/zinc/37/58/30/571375830.db2.gz FZWBLZCVVCRJGB-GDLZYMKVSA-N 0 0 627.645 5.071 50 5 KKBARN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000106020451 571410898 /nfs/dbraw/zinc/41/08/98/571410898.db2.gz BWYFQTHFDLOHJB-JFHPUIQFSA-N 0 0 585.572 6.018 50 5 KKBARN Cc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(CN4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000106966754 571418853 /nfs/dbraw/zinc/41/88/53/571418853.db2.gz BZTFPPPFEDXSRA-UHFFFAOYSA-N 0 0 566.061 6.496 50 5 KKBARN O=C(c1ccc(F)cc1)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000110458951 571431357 /nfs/dbraw/zinc/43/13/57/571431357.db2.gz CKWGZZMHOWJPLA-UHFFFAOYSA-N 0 0 570.024 6.327 50 5 KKBARN C[C@@H]1N(C)c2cc(NC(=O)c3ccc(F)cc3)c([P@](=O)(Nc3ccc([N+](=O)[O-])cc3)N3CCOCC3)cc2C1(C)C ZINC000110551591 571431528 /nfs/dbraw/zinc/43/15/28/571431528.db2.gz XARKRFDPAWSMRI-UNTHPZAMSA-N 0 0 581.585 5.365 50 5 KKBARN Cc1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)C(=Cc4ccc([N+](=O)[O-])cc4)NC(=O)c4ccccc4)c3)C2=O)cc1C ZINC000113562147 571440425 /nfs/dbraw/zinc/44/04/25/571440425.db2.gz NVGLJBGNXLJKSQ-BLIVLRGHSA-N 0 0 620.687 6.045 50 5 KKBARN Cc1cccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)c1 ZINC000113563618 571440579 /nfs/dbraw/zinc/44/05/79/571440579.db2.gz SYMFRJMNEPLATG-ZWMLJNOUSA-N 0 0 606.660 5.737 50 5 KKBARN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118912927 571443445 /nfs/dbraw/zinc/44/34/45/571443445.db2.gz HHGUYYDVBVJLCU-SVUBRGPZSA-N 0 0 580.766 9.070 50 5 KKBARN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118915723 571444008 /nfs/dbraw/zinc/44/40/08/571444008.db2.gz HHGUYYDVBVJLCU-YZODHVGRSA-N 0 0 580.766 9.070 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4ccc(Br)cc4)CCC[C@@H]3[C@H]2c2ccc(Br)cc2)n1 ZINC000138357600 571451225 /nfs/dbraw/zinc/45/12/25/571451225.db2.gz DNGFGJMCBHNZBM-GPHPDZPGSA-N 0 0 613.310 6.773 50 5 KKBARN Clc1cccc(Cl)c1-c1c2ccc(n2)c(-c2c(Cl)cccc2Cl)c2ccc([nH]2)c(-c2c(Cl)cccc2Cl)c2ccc([nH]2)c(-c2c(Cl)cccc2Cl)c2ccc1n2 ZINC000150338955 571457160 /nfs/dbraw/zinc/45/71/60/571457160.db2.gz UQASJTNIEXIESH-UHFFFAOYSA-N 0 0 890.312 16.765 50 5 biogenic KKBARN Oc1c(-c2c3ccccc3cc3ccccc32)cc2ccccc2c1-c1c(O)c(-c2c3ccccc3cc3ccccc32)cc2ccccc21 ZINC000150340493 571457866 /nfs/dbraw/zinc/45/78/66/571457866.db2.gz XJKZPSCYLJRHEN-UHFFFAOYSA-N 0 0 638.766 13.018 50 5 KKBARN CC(C)(C)c1ccc(C(C)(C)C)c(-n2c(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)c2=O)c57)c(=O)n(-c2cc(C(C)(C)C)ccc2C(C)(C)C)c6=O)c1 ZINC000150348802 571461206 /nfs/dbraw/zinc/46/12/06/571461206.db2.gz BIYPCKKQAHLMHG-UHFFFAOYSA-N 0 0 766.982 11.131 50 5 KKBARN O=C(Oc1ccc(-c2ccc(OC(=O)c3ccc(Br)c([N+](=O)[O-])c3)cc2)cc1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000150351735 571462218 /nfs/dbraw/zinc/46/22/18/571462218.db2.gz NFZMPXZXWZUVIP-UHFFFAOYSA-N 0 0 642.212 7.133 50 5 KKBARN O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)c(-c3ccc4oc5ccc(-c6[nH]c(-c7cccc([N+](=O)[O-])c7)nc6-c6ccccc6)cc5c4c3)[nH]2)c1 ZINC000150387679 571470285 /nfs/dbraw/zinc/47/02/85/571470285.db2.gz ZIITZBDVZWTMNH-UHFFFAOYSA-N 0 0 694.707 10.851 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2cccc(F)c2)n1-c1ccc([N+](=O)[O-])cc1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 ZINC000150387772 571470393 /nfs/dbraw/zinc/47/03/93/571470393.db2.gz PVCMXHHQDDEWEC-SANMLTNESA-N 0 0 659.700 5.915 50 5 KKBARN CCOc1ccc(-n2c(CNC(=O)c3cccc([N+](=O)[O-])c3C)nnc2SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(C)cc2)cc1 ZINC000150387935 571470476 /nfs/dbraw/zinc/47/04/76/571470476.db2.gz ZEEPSGBBRUMVNY-PMERELPUSA-N 0 0 695.827 6.653 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3cccs3)n1-c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000150390837 571473088 /nfs/dbraw/zinc/47/30/88/571473088.db2.gz UTMCQWHGNKDGGV-UHFFFAOYSA-N 0 0 626.742 5.015 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1-c1cccc(C)c1)CCC2 ZINC000150391102 571473424 /nfs/dbraw/zinc/47/34/24/571473424.db2.gz BVNDZBXVAUIKMU-SFHVURJKSA-N 0 0 634.740 5.260 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3cccc(F)c3)n1-c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000150391168 571473456 /nfs/dbraw/zinc/47/34/56/571473456.db2.gz RDWQMPKASVSWJB-UHFFFAOYSA-N 0 0 638.703 5.092 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1Cc1ccccc1)CCC2 ZINC000150391277 571473488 /nfs/dbraw/zinc/47/34/88/571473488.db2.gz FFMSLKMYWUXGJI-LJQANCHMSA-N 0 0 648.767 5.319 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1-c1ccccc1OC)CCC2 ZINC000150391290 571473533 /nfs/dbraw/zinc/47/35/33/571473533.db2.gz ZNUIPXRWHXMYDI-GOSISDBHSA-N 0 0 664.766 5.269 50 5 KKBARN O=C(Oc1ccc(C2(c3ccc(OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3)CCCCC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000150391318 571473585 /nfs/dbraw/zinc/47/35/85/571473585.db2.gz KYILBQBESDXVIN-UHFFFAOYSA-N 0 0 656.560 7.008 50 5 KKBARN CC(C)(C)[C@@H]1CCc2c(sc3c2c2nnc(SCC(=O)c4ccc(Br)cc4)n2c2nnc(SCC(=O)c4ccc(Br)cc4)n32)C1 ZINC000150400845 571478049 /nfs/dbraw/zinc/47/80/49/571478049.db2.gz DZECMKPNKMAZTE-LJQANCHMSA-N 0 0 784.625 8.613 50 5 KKBARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(Cl)ccc4OCc4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1 ZINC000150402772 571478507 /nfs/dbraw/zinc/47/85/07/571478507.db2.gz APPFWTHRPMGCGK-VPHSIRQSSA-N 0 0 634.110 5.336 50 5 KKBARN COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)ccc2Cl)cc1 ZINC000150403829 571478917 /nfs/dbraw/zinc/47/89/17/571478917.db2.gz BQIZWDXWDKQLLY-UHFFFAOYSA-N 0 0 640.070 5.456 50 5 KKBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)cc1 ZINC000150405149 571479264 /nfs/dbraw/zinc/47/92/64/571479264.db2.gz OGSDYGQMNYBWKN-UHFFFAOYSA-N 0 0 678.693 6.060 50 5 KKBARN O=C(Nc1cc(C(=O)Nc2ccc(Br)cc2)cc(C(=O)Nc2ccc(Br)cc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000150406027 571479452 /nfs/dbraw/zinc/47/94/52/571479452.db2.gz UTOBSCKREPUINE-UHFFFAOYSA-N 0 0 638.272 6.877 50 5 KKBARN CC(C)[C@H]1Cc2c(sc3c2c2nnc(SCC(=O)c4ccc(Br)cc4)n2c2ccc(SCC(=O)c4ccc(Br)cc4)n23)CO1 ZINC000150406202 571479588 /nfs/dbraw/zinc/47/95/88/571479588.db2.gz GUEQHSCKLMTQTB-RUZDIDTESA-N 0 0 770.594 8.769 50 5 KKBARN COc1ccccc1-n1c(CNC(=O)c2cccc([N+](=O)[O-])c2C)nnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 ZINC000150408975 571481321 /nfs/dbraw/zinc/48/13/21/571481321.db2.gz OUFISBLEEMEOLI-MHZLTWQESA-N 0 0 685.763 6.093 50 5 KKBARN CC(c1ccccc1)(c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 ZINC000150410290 571482728 /nfs/dbraw/zinc/48/27/28/571482728.db2.gz RBKWLBXAKTZBAP-UHFFFAOYSA-N 0 0 638.592 6.459 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccc([N+](=O)[O-])cc4)n3Cc3ccccc3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000150410493 571483051 /nfs/dbraw/zinc/48/30/51/571483051.db2.gz VHJWCJZMRRFNBG-JGCGQSQUSA-N 0 0 691.770 5.652 50 5 KKBARN COc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2cccc(C)c2)c1OC ZINC000150411271 571483667 /nfs/dbraw/zinc/48/36/67/571483667.db2.gz AEIHJJVGTKJNSO-HHHXNRCGSA-N 0 0 697.799 5.963 50 5 KKBARN CCOc1ccc(-n2c(CNC(=O)c3ccc([N+](=O)[O-])cc3)nnc2SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)cc1 ZINC000150411289 571483687 /nfs/dbraw/zinc/48/36/87/571483687.db2.gz URRFWYCIRZKNRK-NDEPHWFRSA-N 0 0 685.763 6.175 50 5 KKBARN Cc1c(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2-c2ccccc2)cccc1[N+](=O)[O-] ZINC000150411338 571483729 /nfs/dbraw/zinc/48/37/29/571483729.db2.gz MOSAWDJHDHYCQQ-HHHXNRCGSA-N 0 0 655.737 6.085 50 5 KKBARN COc1cccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2ccccc2)c1OC ZINC000150411488 571483816 /nfs/dbraw/zinc/48/38/16/571483816.db2.gz BLRKMXAPUCPXHZ-MHZLTWQESA-N 0 0 697.799 5.963 50 5 KKBARN O=C(Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000150413425 571484695 /nfs/dbraw/zinc/48/46/95/571484695.db2.gz OGINTQCNPQRCND-UHFFFAOYSA-N 0 0 648.675 8.390 50 5 KKBARN O=C(Nc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3)n2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000150413274 571484710 /nfs/dbraw/zinc/48/47/10/571484710.db2.gz PAMSMSJDSVJCFU-UHFFFAOYSA-N 0 0 726.618 7.615 50 5 KKBARN O=c1[nH]c2c(s1)[C@H](c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2 ZINC000150413717 571484800 /nfs/dbraw/zinc/48/48/00/571484800.db2.gz DPQPFEIYZXENAY-MQSCRBSSSA-N 0 0 658.939 6.135 50 5 KKBARN O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2cccc(NC(=O)c4cccc([N+](=O)[O-])c4)c2)C3=O)c1)c1cccc([N+](=O)[O-])c1 ZINC000150414888 571485371 /nfs/dbraw/zinc/48/53/71/571485371.db2.gz DDJJITAVHSHGFJ-UHFFFAOYSA-N 0 0 643.568 6.601 50 5 KKBARN CC(C)(C)c1ccc(C2=NN(c3ccccc3)[C@@]3(SC(C(=O)c4ccccc4)=NN3c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000150417711 571486275 /nfs/dbraw/zinc/48/62/75/571486275.db2.gz ZMOZWAIKYWVLCU-LHEWISCISA-N 0 0 637.765 8.725 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc3cc(Cc4ccc5nc(-c6ccccc6)c(-c6ccc([N+](=O)[O-])cc6)nc5c4)ccc3nc2-c2ccccc2)cc1 ZINC000150424211 571489010 /nfs/dbraw/zinc/48/90/10/571489010.db2.gz OYYKBDPXJTYWHM-UHFFFAOYSA-N 0 0 666.697 9.648 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(S(=O)(=O)c5ccc(F)cc5OC)CC4)n3c2)c1 ZINC000150424203 571489032 /nfs/dbraw/zinc/48/90/32/571489032.db2.gz NLIJRTSGSBAREJ-UHFFFAOYSA-N 0 0 645.713 5.629 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1-c1ccc(Br)cc1)CCC2 ZINC000150424442 571489185 /nfs/dbraw/zinc/48/91/85/571489185.db2.gz QUBYGTAIKIVIKT-UHFFFAOYSA-N 0 0 685.582 5.326 50 5 KKBARN Cc1cccc(COc2c(I)cc(/C=C3/N=C(c4ccc(C)c([N+](=O)[O-])c4)OC3=O)cc2I)c1 ZINC000150428661 571492315 /nfs/dbraw/zinc/49/23/15/571492315.db2.gz FCDBMUKXGRAOQF-SRZZPIQSSA-N 0 0 680.236 6.344 50 5 KKBARN Cc1ccc(-c2nc(-c3ccc(Oc4ccc(-c5nc(-c6ccc(C)cc6)[nH]c5-c5ccc([N+](=O)[O-])cc5)cc4)cc3)c(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1 ZINC000150428853 571492469 /nfs/dbraw/zinc/49/24/69/571492469.db2.gz ZORRDAJCABBUDL-UHFFFAOYSA-N 0 0 724.777 11.360 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000150430724 571493322 /nfs/dbraw/zinc/49/33/22/571493322.db2.gz UZNIZIMOINGNFR-UHFFFAOYSA-N 0 0 647.607 5.754 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@H]2[C@@H]1c1ccc(Br)cc1 ZINC000150431577 571493630 /nfs/dbraw/zinc/49/36/30/571493630.db2.gz OOCCWTBJFYDRNB-ZMZJTNPCSA-N 0 0 629.736 8.210 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2ccc(F)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)C ZINC000150432051 571493862 /nfs/dbraw/zinc/49/38/62/571493862.db2.gz OPSPIAGQRBVLGR-UHFFFAOYSA-N 0 0 649.623 5.903 50 5 KKBARN CC1=C(C(=O)OCc2ccccc2)C(c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C(C)N1 ZINC000150441449 571498490 /nfs/dbraw/zinc/49/84/90/571498490.db2.gz KJIKCPBRUPBLGV-UHFFFAOYSA-N 0 0 640.696 7.169 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2ccc(C)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000150441865 571498680 /nfs/dbraw/zinc/49/86/80/571498680.db2.gz BLQINMDZPYITAU-UHFFFAOYSA-N 0 0 631.633 5.825 50 5 KKBARN O=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1CCn1c(=O)c2ccccc2nc1SCc1ccc([N+](=O)[O-])cc1 ZINC000150442582 571498990 /nfs/dbraw/zinc/49/89/90/571498990.db2.gz SDJSAIMEDABNGJ-UHFFFAOYSA-N 0 0 652.714 6.208 50 5 KKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4cc(Br)ccc4OCC(=O)OC(C)C)cs3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000150444982 571499873 /nfs/dbraw/zinc/49/98/73/571499873.db2.gz ZXICZNZKYLSAQY-NDEPHWFRSA-N 0 0 649.567 7.784 50 5 KKBARN COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(Br)ccc5OCc5ccc([N+](=O)[O-])cc5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000150467551 571508258 /nfs/dbraw/zinc/50/82/58/571508258.db2.gz JBQAPADICHJJBM-UHAPOFRNSA-N 0 0 680.580 6.577 50 5 KKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150472150 571509838 /nfs/dbraw/zinc/50/98/38/571509838.db2.gz BBQMDLZUNSLQPG-DEOSSOPVSA-N 0 0 643.707 5.239 50 5 KKBARN COc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCc3ccccc3)=C(C)NC(C)=C2C(=O)OCc2ccccc2)cc1[N+](=O)[O-] ZINC000150473958 571510394 /nfs/dbraw/zinc/51/03/94/571510394.db2.gz YNSXHVYVHBIGTD-UHFFFAOYSA-N 0 0 670.722 7.178 50 5 KKBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1ccc(C)cc1 ZINC000150479660 571511759 /nfs/dbraw/zinc/51/17/59/571511759.db2.gz VYKSHHCIHVLBMQ-LJQANCHMSA-N 0 0 645.660 6.215 50 5 KKBARN O=C(Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)c1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000150483943 571514583 /nfs/dbraw/zinc/51/45/83/571514583.db2.gz IQMINXWVVKURDS-VBSNSAIWSA-N 0 0 718.529 6.033 50 5 KKBARN CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)C(=Cc4ccc([N+](=O)[O-])cc4)NC(=O)c4ccccc4)c3)C2=O)cc1 ZINC000150484964 571515634 /nfs/dbraw/zinc/51/56/34/571515634.db2.gz POEHSGDNAQLDHB-LVBXYETJSA-N 0 0 664.696 5.605 50 5 KKBARN COc1ccc(S(=O)(=O)N2CCN(Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)cc1 ZINC000150509206 571519604 /nfs/dbraw/zinc/51/96/04/571519604.db2.gz OLUDEUBKIUMFES-UHFFFAOYSA-N 0 0 651.667 6.110 50 5 KKBARN CCCCCCc1nc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c43)C2=O)n(C(=O)c2ccc([N+](=O)[O-])c3cccc(C(C)=O)c23)n1 ZINC000150522994 571520150 /nfs/dbraw/zinc/52/01/50/571520150.db2.gz WOXVLISVUFPLIA-UHFFFAOYSA-N 0 0 634.605 6.215 50 5 KKBARN O=[N+]([O-])c1cc(Br)c(OCCOCCOc2c(Br)cc([N+](=O)[O-])cc2Br)c(Br)c1 ZINC000150574980 571521425 /nfs/dbraw/zinc/52/14/25/571521425.db2.gz RIUSAKUTUQGTQC-UHFFFAOYSA-N 0 0 663.895 6.027 50 5 KKBARN O=C1c2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)N1CCN(c3ccc(Cl)cc3)CC1)cc2[N+](=O)[O-] ZINC000150642750 571524772 /nfs/dbraw/zinc/52/47/72/571524772.db2.gz SFQCNJUPSROWLG-UHFFFAOYSA-N 0 0 787.660 5.043 50 5 KKBARN O=C(CSc1nc2cc(Br)ccc2c2nc(=O)c(-c3ccc(F)cc3)nn12)NCc1ccc(C(F)(F)F)cc1 ZINC000150664076 571528431 /nfs/dbraw/zinc/52/84/31/571528431.db2.gz ZBJIPIUJQPKEHD-UHFFFAOYSA-N 0 0 618.410 5.634 50 5 KKBARN CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C\c6ccc([N+](=O)[O-])cc6)CCC[C@@H]5[C@H]4c4ccc([N+](=O)[O-])cc4)cc3n2)cc1 ZINC000161814772 571531155 /nfs/dbraw/zinc/53/11/55/571531155.db2.gz VALAPNAAWFXJFH-WNTJMLSLSA-N 0 0 709.685 8.792 50 5 KKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21 ZINC000216051275 571592211 /nfs/dbraw/zinc/59/22/11/571592211.db2.gz UPVKGOKZHABMRN-GGAORHGYSA-N 0 0 533.209 7.081 50 5 KKBARN CC1(C)c2ccccc2N(Cc2ccc(CN3c4ccccc4C(C)(C)[C@]34C=Cc3cc([N+](=O)[O-])cc(CO)c3O4)cc2)[C@@]12C=Cc1cc([N+](=O)[O-])cc(CO)c1O2 ZINC000224779827 571616323 /nfs/dbraw/zinc/61/63/23/571616323.db2.gz KVMWYTUERFDHIP-AWSIMMLFSA-N 0 0 778.862 8.687 50 5 KKBARN CN(C)c1ccc(-c2cc[n+](-c3nc4ccccc4nc3[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000334157852 572152425 /nfs/dbraw/zinc/15/24/25/572152425.db2.gz JZPWEYKYPCNPNC-UHFFFAOYSA-O 0 0 527.586 5.179 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229600931 572155255 /nfs/dbraw/zinc/15/52/55/572155255.db2.gz WIXOSKXCILXJHS-GYPIRZFJSA-N 0 0 576.008 6.230 50 5 KKBARN CCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229903664 572167964 /nfs/dbraw/zinc/16/79/64/572167964.db2.gz RTWWHVYTDFRGAQ-ITHGDKCPSA-N 0 0 625.725 7.574 50 5 KKBARN COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229905682 572168109 /nfs/dbraw/zinc/16/81/09/572168109.db2.gz KHCVIOANXKIKGD-CLWMVSBGSA-N 0 0 571.589 5.460 50 5 KKBARN Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229918497 572169795 /nfs/dbraw/zinc/16/97/95/572169795.db2.gz ZJYJLYAGGWEYIV-WYODCFETSA-N 0 0 569.617 6.149 50 5 KKBARN O=C(C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2C=Cc3ccc(Cl)cc3N12)c1ccc(Br)cc1 ZINC000230018039 572179157 /nfs/dbraw/zinc/17/91/57/572179157.db2.gz PVQXMHMJFXHCEH-ONTLXTELSA-N 0 0 578.806 5.283 50 5 KKBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12)c1ccc(Cl)cc1Cl ZINC000230200694 572185462 /nfs/dbraw/zinc/18/54/62/572185462.db2.gz OOJBUMXXZRKXGN-YCAMKHIRSA-N 0 0 534.355 5.300 50 5 KKBARN CC(=O)N=c1c(-c2ccccc2)cc2cc3cc(-c4ccccc4)c(=NC(C)=O)n(C(C)=O)c3cc2n1C(C)=O ZINC000245240924 572214770 /nfs/dbraw/zinc/21/47/70/572214770.db2.gz VFQLMCHZZXTWRN-UHFFFAOYSA-N 0 0 530.584 5.145 50 5 KKBARN Cc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)c1 ZINC000245246392 572219385 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5.885 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C(=O)c1cccnc1)[C@@]21C(=O)Nc2ccccc21 ZINC000248328232 572257968 /nfs/dbraw/zinc/25/79/68/572257968.db2.gz BGAHJQLDWMQREK-CILKRHGOSA-N 0 0 556.578 5.236 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C(=O)c1ccco1)[C@@]21C(=O)Nc2ccccc21 ZINC000248332144 572258198 /nfs/dbraw/zinc/25/81/98/572258198.db2.gz IIGHFBBSFNYSHR-WPQKMFINSA-N 0 0 545.551 5.434 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C(=O)c1ccc(Cl)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000248337205 572258322 /nfs/dbraw/zinc/25/83/22/572258322.db2.gz PNPZEWJZMSIVKO-AOFBEVEVSA-N 0 0 590.035 6.494 50 5 KKBARN CCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248338605 572258419 /nfs/dbraw/zinc/25/84/19/572258419.db2.gz RTWWHVYTDFRGAQ-OTGBHNIOSA-N 0 0 625.725 7.574 50 5 KKBARN 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/nfs/dbraw/zinc/06/05/56/1071060556.db2.gz MHUZPAIPQHVJJC-XQNSMLJCSA-N 0 0 558.084 8.497 50 5 KKBARN C[C@@H]1C/C(=C/c2ccc(Cl)cc2)C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3)[C@@H]2C1 ZINC000015906743 1071084210 /nfs/dbraw/zinc/08/42/10/1071084210.db2.gz GOKJLWIMMWFKNK-IMPTVNPRSA-N 0 0 520.416 7.584 50 5 KKBARN O=C(Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1)c1ccccc1[N+](=O)[O-] ZINC000029492406 1071140093 /nfs/dbraw/zinc/14/00/93/1071140093.db2.gz KKHVILBVVXLMGW-UHFFFAOYSA-N 0 0 648.675 8.390 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000021487159 1071144469 /nfs/dbraw/zinc/14/44/69/1071144469.db2.gz WMXYERPACINAMK-XRNNXZOBSA-N 0 0 518.476 6.218 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000021487161 1071144479 /nfs/dbraw/zinc/14/44/79/1071144479.db2.gz WMXYERPACINAMK-HPZUDSRNSA-N 0 0 518.476 6.218 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C\[P@@](=Nc1ccccc1[N+](=O)[O-])(OC1CCCCC1)c1ccccc1 ZINC000032694151 1071193274 /nfs/dbraw/zinc/19/32/74/1071193274.db2.gz SZUAEOQBZLIJQJ-FBZZKQLDSA-N 0 0 515.594 8.286 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C\[P@](=Nc1ccccc1[N+](=O)[O-])(OC1CCCCC1)c1ccccc1 ZINC000032694150 1071193341 /nfs/dbraw/zinc/19/33/41/1071193341.db2.gz SZUAEOQBZLIJQJ-KUSVWCSDSA-N 0 0 515.594 8.286 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000033677777 1071201488 /nfs/dbraw/zinc/20/14/88/1071201488.db2.gz HDHSGVRQCONKDG-UCNGGQBMSA-N 0 0 507.924 6.963 50 5 KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000257346696 1071235133 /nfs/dbraw/zinc/23/51/33/1071235133.db2.gz MHKATTFAVWBPBV-LLLWDHMOSA-N 0 0 578.750 8.990 50 5 KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000257346694 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COc1cccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c1 ZINC000103128943 1071337098 /nfs/dbraw/zinc/33/70/98/1071337098.db2.gz FYXARSJSIWANIN-AFUMVMLFSA-N 0 0 560.632 5.851 50 5 KKBARN O=C(COC(=O)c1ccc([N+](=O)[O-])o1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000112316253 1071341827 /nfs/dbraw/zinc/34/18/27/1071341827.db2.gz LWMNBOFUVOGBED-KGKZSPKZSA-N 0 0 521.476 5.446 50 5 KKBARN COc1ccc(Oc2ccc(/C=C(\C(=O)NCc3ccccc3)c3nc4ccccc4[nH]3)cc2[N+](=O)[O-])cc1 ZINC000034675283 1072824404 /nfs/dbraw/zinc/82/44/04/1072824404.db2.gz CDQDSYIGMDJVAI-ULJHMMPZSA-N 0 0 520.545 6.129 50 5 KKBARN Cc1ccc(NS(=O)(=O)c2ccc(NNC=C3c4ccccc4C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)c([N+](=O)[O-])c2)c(C)c1 ZINC000158651298 1072828881 /nfs/dbraw/zinc/82/88/81/1072828881.db2.gz DLIKBCWZENVQJM-UQQQWYQISA-N 0 0 651.623 6.176 50 5 KKBARN C[C@@H]1C/C(=C/c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3)[C@H]2C1 ZINC000245285183 1072831212 /nfs/dbraw/zinc/83/12/12/1072831212.db2.gz WHEJTLXYTPCBRZ-WFSYRBPLSA-N 0 0 554.861 8.238 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000096400883 1072834102 /nfs/dbraw/zinc/83/41/02/1072834102.db2.gz HDHSGVRQCONKDG-OXMMHQGISA-N 0 0 507.924 6.963 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C/c1cc(OC)c(OC)c(OC)c1)CC2 ZINC000097979743 1072838192 /nfs/dbraw/zinc/83/81/92/1072838192.db2.gz XDOZUWKQQQNPHE-CPNJWEJPSA-N 0 0 599.596 5.460 50 5 KKBARN O=C(COc1ccccc1F)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000097984470 1072840589 /nfs/dbraw/zinc/84/05/89/1072840589.db2.gz CUGWAOBSKLDCJW-QKHYHCAHSA-N 0 0 530.512 5.844 50 5 KKBARN O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000097984575 1072840735 /nfs/dbraw/zinc/84/07/35/1072840735.db2.gz KVXLJZCGSZZNQV-FFWAZLKOSA-N 0 0 562.582 6.858 50 5 KKBARN O=[N+]([O-])c1cc(S(=O)(=O)N(c2ccccc2Cl)S(=O)(=O)/C=C\c2ccccc2)ccc1Cl ZINC000097992339 1072841194 /nfs/dbraw/zinc/84/11/94/1072841194.db2.gz DQYDNLKLJASJPE-SEYXRHQNSA-N 0 0 513.380 5.098 50 5 KKBARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000254307043 1072846564 /nfs/dbraw/zinc/84/65/64/1072846564.db2.gz DBKOBTCDKMKJOK-UHFFFAOYSA-N 0 0 528.653 5.363 50 5 KKBARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1cc(OCC)c(OCC)c(OCC)c1 ZINC000254871672 1072887302 /nfs/dbraw/zinc/88/73/02/1072887302.db2.gz FNQWXYCHJRPYRL-UHFFFAOYSA-N 0 0 604.704 5.262 50 5 KKBARN N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 ZINC000254872082 1072887418 /nfs/dbraw/zinc/88/74/18/1072887418.db2.gz QFZILHYQMIYYJB-UHFFFAOYSA-N 0 0 575.550 5.996 50 5 KKBARN CC(=O)Nc1nc(-c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)nc2c3ccccc3oc(=O)c12 ZINC000670418848 1072911169 /nfs/dbraw/zinc/91/11/69/1072911169.db2.gz PUFVLHDVKHTLIN-UHFFFAOYSA-N 0 0 549.370 5.686 50 5 KKBARN COc1cc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000000647615 551508855 /nfs/dbraw/zinc/50/88/55/551508855.db2.gz YPYCIOOKWYCBEY-HOTGVXAUSA-N 0 0 574.741 6.128 50 5 KKBARN COc1cc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000000647611 551508879 /nfs/dbraw/zinc/50/88/79/551508879.db2.gz YPYCIOOKWYCBEY-JKSUJKDBSA-N 0 0 574.741 6.128 50 5 KKBARN CC(C)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000000732666 551539724 /nfs/dbraw/zinc/53/97/24/551539724.db2.gz IJJMXFKFHZLFOK-UHFFFAOYSA-N 0 0 501.518 5.076 50 5 KKBARN Cc1ccccc1Oc1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc([N+](=O)[O-])c1 ZINC000000825550 551544698 /nfs/dbraw/zinc/54/46/98/551544698.db2.gz BVWZIOHNXKRWJR-UHFFFAOYSA-N 0 0 533.466 6.676 50 5 KKBARN COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(OC)cc([N+](=O)[O-])c4)c(Br)c3n2)cc1 ZINC000000825534 551544710 /nfs/dbraw/zinc/54/47/10/551544710.db2.gz OFLQGCWPVUVEQY-UHFFFAOYSA-N 0 0 566.290 5.355 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000000826999 551545241 /nfs/dbraw/zinc/54/52/41/551545241.db2.gz VRBKQVGYXBRCLY-UHFFFAOYSA-N 0 0 543.458 6.569 50 5 KKBARN O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1)c1cccc([N+](=O)[O-])c1 ZINC000000832720 551546554 /nfs/dbraw/zinc/54/65/54/551546554.db2.gz WDCFRLSGQMGCAM-AGTZKDDFSA-N 0 0 558.546 5.031 50 5 KKBARN O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCS[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000855078 551550229 /nfs/dbraw/zinc/55/02/29/551550229.db2.gz WRSRNVXXLCMEAG-GOSISDBHSA-N 0 0 540.189 5.114 50 5 KKBARN Cc1cccc(Oc2cc(NC(=O)c3nc4nc(-c5ccccc5)cc(C(F)(F)F)n4n3)cc([N+](=O)[O-])c2)c1 ZINC000000855930 551550318 /nfs/dbraw/zinc/55/03/18/551550318.db2.gz XOWJUICXGBHOGE-UHFFFAOYSA-N 0 0 534.454 6.071 50 5 KKBARN COc1ccc(CCn2c(C)c(C(C)=O)c3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc32)cc1OC ZINC000000972646 551590846 /nfs/dbraw/zinc/59/08/46/551590846.db2.gz JDXXMEPRMFGENN-UHFFFAOYSA-N 0 0 502.523 5.540 50 5 KKBARN O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1cnn2c1nc(-c1ccccc1)cc2C(F)F ZINC000001005668 551596160 /nfs/dbraw/zinc/59/61/60/551596160.db2.gz OAULKNKGHLPSEN-UHFFFAOYSA-N 0 0 518.505 6.041 50 5 KKBARN COc1ccc(NC(=O)c2nn(-c3ccccc3)c3cc([N+](=O)[O-])cc(S(=O)(=O)Cc4ccccc4)c32)cc1 ZINC000001072700 551603235 /nfs/dbraw/zinc/60/32/35/551603235.db2.gz JGFSCNMXODOKJN-UHFFFAOYSA-N 0 0 542.573 5.169 50 5 KKBARN O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1CCc1ccccc1 ZINC000001120398 551613046 /nfs/dbraw/zinc/61/30/46/551613046.db2.gz JARYMZOWAZPVFG-QFIPXVFZSA-N 0 0 505.324 5.252 50 5 KKBARN Cc1ccc(-c2nn3c4ccc(NC(=O)CSc5nc(C)cc(C)n5)cc4nc3c3ccccc32)cc1 ZINC000001242021 551630905 /nfs/dbraw/zinc/63/09/05/551630905.db2.gz WVSYYNUEXQXRSX-UHFFFAOYSA-N 0 0 504.619 6.149 50 5 KKBARN CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(CC)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000001311090 551639538 /nfs/dbraw/zinc/63/95/38/551639538.db2.gz PWBCNOWNLUBNBZ-ARNLJNQMSA-N 0 0 582.407 5.075 50 5 KKBARN O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)Nc1ccc2nc(SCC(=O)c3ccc(Cl)cc3)sc2c1 ZINC000001765874 551695187 /nfs/dbraw/zinc/69/51/87/551695187.db2.gz YNHRFOSCHFPHSS-UHFFFAOYSA-N 0 0 587.129 7.173 50 5 KKBARN O=c1c2c3c(sc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc(Br)cc1)CCCC3 ZINC000001785596 551699911 /nfs/dbraw/zinc/69/99/11/551699911.db2.gz BMELOOKBQPKLHW-UHFFFAOYSA-N 0 0 528.453 6.289 50 5 KKBARN COc1ccc(-n2c(=O)c(C(=O)Nc3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)cc3c2CC(C)(C)CC3=O)cc1 ZINC000001799091 551703262 /nfs/dbraw/zinc/70/32/62/551703262.db2.gz XUGMWSGVGDIRKA-UHFFFAOYSA-N 0 0 537.572 5.829 50 5 KKBARN CCOC(=O)c1c(NC(=O)c2ccc(Oc3ccc(Cl)cc3)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000001799599 551703278 /nfs/dbraw/zinc/70/32/78/551703278.db2.gz BVZNEVLHAPZUNB-UHFFFAOYSA-N 0 0 500.960 6.410 50 5 KKBARN CCOC(=O)c1c2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(Br)cc2oc1-c1ccccc1 ZINC000001799016 551703317 /nfs/dbraw/zinc/70/33/17/551703317.db2.gz GBEIAOSKAJGTCY-UHFFFAOYSA-N 0 0 510.296 6.166 50 5 KKBARN CC(C)OC(=O)c1c2c(sc1NC(=O)c1cc3n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc([N+](=O)[O-])cc1)N3)CCCC2 ZINC000001811159 551705962 /nfs/dbraw/zinc/70/59/62/551705962.db2.gz UYTIPFIXSXUXHB-PXNSSMCTSA-N 0 0 577.585 6.209 50 5 KKBARN O=C1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(N2C(=O)CS[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001822956 551709071 /nfs/dbraw/zinc/70/90/71/551709071.db2.gz RJNLCBIEBIMOFL-ZEQRLZLVSA-N 0 0 522.564 5.060 50 5 KKBARN O=C1CS[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(N2C(=O)CS[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001822955 551709092 /nfs/dbraw/zinc/70/90/92/551709092.db2.gz RJNLCBIEBIMOFL-DNQXCXABSA-N 0 0 522.564 5.060 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](c3cccs3)N4)cc([N+](=O)[O-])c2)cc1 ZINC000001838691 551713051 /nfs/dbraw/zinc/71/30/51/551713051.db2.gz NMLODEOFSUUBKS-NFBKMPQASA-N 0 0 573.553 6.956 50 5 KKBARN Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccc(Br)cc32)cc1[N+](=O)[O-] ZINC000001838872 551713323 /nfs/dbraw/zinc/71/33/23/551713323.db2.gz RYGNTVJCTGUWFW-UHFFFAOYSA-N 0 0 584.220 6.683 50 5 KKBARN O=C(COC(=O)c1ccccc1Nc1ccccc1)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000001839667 551713814 /nfs/dbraw/zinc/71/38/14/551713814.db2.gz ALYYFSCBJANMKC-UHFFFAOYSA-N 0 0 502.910 6.824 50 5 KKBARN O=C(COC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000001852856 551715766 /nfs/dbraw/zinc/71/57/66/551715766.db2.gz FALBPPCYDGXNDK-UHFFFAOYSA-N 0 0 515.905 6.704 50 5 KKBARN COc1ccc(OC)c(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000001859114 551716672 /nfs/dbraw/zinc/71/66/72/551716672.db2.gz RACGIVBNIYXLHM-PMERELPUSA-N 0 0 585.624 6.901 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Cl ZINC000001864068 551717548 /nfs/dbraw/zinc/71/75/48/551717548.db2.gz GXHOICHGOBQPGE-UHFFFAOYSA-N 0 0 571.874 7.160 50 5 KKBARN O=c1c2c3c(sc2n2c(SCc4ccc([N+](=O)[O-])cc4)nnc2n1-c1cccc(Cl)c1)CCC3 ZINC000001865855 551718055 /nfs/dbraw/zinc/71/80/55/551718055.db2.gz SVNULJAPCGIHBV-UHFFFAOYSA-N 0 0 510.000 5.438 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cnn4c3N[C@@H](c3cccs3)C[C@H]4C(F)(F)F)cc([N+](=O)[O-])c2)cc1 ZINC000001867698 551718405 /nfs/dbraw/zinc/71/84/05/551718405.db2.gz AEIBMPISDLXFEC-GGAORHGYSA-N 0 0 573.553 6.956 50 5 KKBARN COc1nnc(-c2ccc(N3CCCCC3)c(NC(=O)COc3ccc([N+](=O)[O-])cc3)c2)c2ccccc21 ZINC000001876681 551722746 /nfs/dbraw/zinc/72/27/46/551722746.db2.gz CQUADXGXXHATCU-UHFFFAOYSA-N 0 0 513.554 5.221 50 5 KKBARN O=c1cc(Cl)c2cc(Nc3cccc(Cl)c3)c3c(=O)cc(Cl)c4cc(Nc5cccc(Cl)c5)c1c2c43 ZINC000001919867 551734295 /nfs/dbraw/zinc/73/42/95/551734295.db2.gz WTZQBZUVIDGHKE-UHFFFAOYSA-N 0 0 552.244 8.843 50 5 KKBARN O=C(c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1)N(c1ccccc1)c1ccc2ccccc2c1 ZINC000002022825 551736200 /nfs/dbraw/zinc/73/62/00/551736200.db2.gz MLBXRXZOAWGADB-UHFFFAOYSA-N 0 0 513.509 6.527 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Cl ZINC000002055044 551739680 /nfs/dbraw/zinc/73/96/80/551739680.db2.gz LPLVWKFRPWXXDI-UHFFFAOYSA-N 0 0 553.884 7.021 50 5 KKBARN Cc1cc(Oc2cc(NC(=O)c3cc(-c4ccccc4)nc4ccccc43)cc([N+](=O)[O-])c2)ccc1Cl ZINC000002055853 551739840 /nfs/dbraw/zinc/73/98/40/551739840.db2.gz UYKKUXCSHQPAJA-UHFFFAOYSA-N 0 0 509.949 7.816 50 5 KKBARN CC(C)[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)c2c(c(Cl)c(Cl)c(Cl)c2Cl)C1=O ZINC000002068042 551745828 /nfs/dbraw/zinc/74/58/28/551745828.db2.gz WQORDRCQBZHMHR-GOSISDBHSA-N 0 0 548.162 5.255 50 5 KKBARN O=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1 ZINC000002068069 551745831 /nfs/dbraw/zinc/74/58/31/551745831.db2.gz QIQJFIYFVPKXTC-UHFFFAOYSA-N 0 0 525.473 5.462 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3cc(-c4ccccc4)nc4ccccc43)cc([N+](=O)[O-])c2)c1 ZINC000002070189 551746947 /nfs/dbraw/zinc/74/69/47/551746947.db2.gz BUNXNCBZZUBZCP-UHFFFAOYSA-N 0 0 517.585 8.286 50 5 KKBARN CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccccc1-2 ZINC000002073899 551748286 /nfs/dbraw/zinc/74/82/86/551748286.db2.gz KXGKDCBVSCQNPA-XMMPIXPASA-N 0 0 503.584 6.882 50 5 KKBARN CC(=O)Oc1c(Cl)cc(Cl)cc1C(=O)Nc1cc([N+](=O)[O-])ccc1-c1nc2ccccc2s1 ZINC000002074725 551749744 /nfs/dbraw/zinc/74/97/44/551749744.db2.gz XTHKXEQFCMLKRA-UHFFFAOYSA-N 0 0 502.335 6.356 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 ZINC000002082477 551752731 /nfs/dbraw/zinc/75/27/31/551752731.db2.gz ULJDEBGXWGGULS-UHFFFAOYSA-N 0 0 598.335 7.130 50 5 KKBARN O=C(Nc1cc(Oc2ccc3oc4c(c3c2)CCCC4)cc([N+](=O)[O-])c1)c1cnn2c1nc(-c1ccccc1)cc2C(F)F ZINC000002109604 551766749 /nfs/dbraw/zinc/76/67/49/551766749.db2.gz PGJTZTLRLAEODG-UHFFFAOYSA-N 0 0 595.562 7.912 50 5 KKBARN CCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C)c1-c1ccc(C2CCCCC2)cc1 ZINC000002110715 551767051 /nfs/dbraw/zinc/76/70/51/551767051.db2.gz KNRPMZKTRJQGIO-UHFFFAOYSA-N 0 0 506.624 7.499 50 5 KKBARN O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2Cl)c(Cl)c1 ZINC000002161332 551780721 /nfs/dbraw/zinc/78/07/21/551780721.db2.gz NOBLVQXRSAHOEU-UHFFFAOYSA-N 0 0 542.611 7.455 50 5 KKBARN CC(C)(C)c1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000002162965 551781125 /nfs/dbraw/zinc/78/11/25/551781125.db2.gz NDZIQFVCUXXYHX-UHFFFAOYSA-N 0 0 544.404 8.423 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000002192866 551791143 /nfs/dbraw/zinc/79/11/43/551791143.db2.gz ASFJZWFKFXWXJJ-UHFFFAOYSA-N 0 0 559.913 7.083 50 5 KKBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2ncn(Cc2ccc(Cl)cc2)c3=O)cc1OC ZINC000002245098 551799532 /nfs/dbraw/zinc/79/95/32/551799532.db2.gz OBEUPAPSKBCOMD-UHFFFAOYSA-N 0 0 525.996 5.256 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)c(=O)n1Cc1ccccc1Cl ZINC000002248137 551800456 /nfs/dbraw/zinc/80/04/56/551800456.db2.gz PQLSZQPVSMASDC-UHFFFAOYSA-N 0 0 519.914 6.313 50 5 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O=c1oc2ccc3ccccc3c2cc1-c1csc(Nc2ccc(Oc3ccc4ccccc4c3Cl)c(Cl)c2)n1 ZINC000002956233 552231050 /nfs/dbraw/zinc/23/10/50/552231050.db2.gz BWHMWUNXONUDSU-UHFFFAOYSA-N 0 0 581.480 10.066 50 5 KKBARN CC[C@H](Sc1nc2ccccc2c2nc(-c3cccc([N+](=O)[O-])c3)nn21)C(=O)Nc1ccc2c(c1)OCO2 ZINC000002969099 552242530 /nfs/dbraw/zinc/24/25/30/552242530.db2.gz QTYBRMLIPCIKQZ-QFIPXVFZSA-N 0 0 528.550 5.091 50 5 KKBARN Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Sc4ccc(Br)cc4)c([N+](=O)[O-])c3)CC2)c1 ZINC000003020639 552263627 /nfs/dbraw/zinc/26/36/27/552263627.db2.gz WOCRXSHCNYERTC-UHFFFAOYSA-N 0 0 526.456 6.088 50 5 KKBARN Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)o2)cc1 ZINC000003024423 552265349 /nfs/dbraw/zinc/26/53/49/552265349.db2.gz WRGJABJYYLTNBE-UHFFFAOYSA-N 0 0 528.659 7.591 50 5 KKBARN Cc1ccccc1-n1c2nc(SCc3c(F)cccc3Cl)n3c4ccccc4nc3c2sc1=S ZINC000003034090 552268590 /nfs/dbraw/zinc/26/85/90/552268590.db2.gz RXZZPWUIBLGPCR-UHFFFAOYSA-N 0 0 523.083 8.011 50 5 KKBARN 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CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccccc4OC)CCC[C@@H]3[C@H]2c2ccccc2OC)n1 ZINC000008455463 553072547 /nfs/dbraw/zinc/07/25/47/553072547.db2.gz RQZOHTMFBHCNSE-RSLUEXATSA-N 0 0 515.570 5.265 50 5 KKBARN CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccc([N+](=O)[O-])c4)CCC[C@H]3[C@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000008455436 553072571 /nfs/dbraw/zinc/07/25/71/553072571.db2.gz MKHOQEPBUQNZRU-WWMARLAMSA-N 0 0 534.960 5.810 50 5 KKBARN CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C/c6cccc([N+](=O)[O-])c6)CCC[C@H]5[C@@H]4c4cccc([N+](=O)[O-])c4)cc3n2)cc1 ZINC000008455494 553072859 /nfs/dbraw/zinc/07/28/59/553072859.db2.gz MBSGEDBJNZKSIR-DANLVPJQSA-N 0 0 709.685 8.792 50 5 KKBARN CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C(c5ccccc5)C[C@@H]4c4ccc([N+](=O)[O-])cc4)cc3n2)cc1 ZINC000008455615 553073343 /nfs/dbraw/zinc/07/33/43/553073343.db2.gz BFUBJCYFXGOKNT-MUUNZHRXSA-N 0 0 598.585 7.438 50 5 KKBARN COc1cc(OC)c(OC)cc1/C=C/c1nc2cc3ccccc3cc2c(=O)n1-c1ccc(F)cc1F ZINC000008583175 553078914 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COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F ZINC000008618132 553102795 /nfs/dbraw/zinc/10/27/95/553102795.db2.gz VNEGNDWICHTTPC-UHFFFAOYSA-N 0 0 600.453 6.711 50 5 KKBARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1 ZINC000008628190 553104705 /nfs/dbraw/zinc/10/47/05/553104705.db2.gz AQCXSGQNNQWCSF-UHFFFAOYSA-N 0 0 526.380 5.618 50 5 KKBARN Cc1cc(Oc2ccc([N+](=O)[O-])cn2)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(Oc2ccc([N+](=O)[O-])cn2)cc1C ZINC000008629340 553104988 /nfs/dbraw/zinc/10/49/88/553104988.db2.gz KHLUMCBDFOHZMJ-UHFFFAOYSA-N 0 0 602.713 9.241 50 5 KKBARN Cc1ccc(/C=C2/S[C@]3(SC(c4ccc(Cl)cc4Cl)=NN3c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)C2=O)cc1 ZINC000008636733 553105465 /nfs/dbraw/zinc/10/54/65/553105465.db2.gz FYIVJMQUJWDDBL-CCLVUABDSA-N 0 0 619.555 8.557 50 5 KKBARN CCCCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)s2)c(C)c1 ZINC000008648383 553107034 /nfs/dbraw/zinc/10/70/34/553107034.db2.gz AJTPTPIBRSLCSB-UHFFFAOYSA-N 0 0 568.725 6.071 50 5 KKBARN Cc1ccc2oc3cc(NCCCN4CCc5ccccc5C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000008741293 553132798 /nfs/dbraw/zinc/13/27/98/553132798.db2.gz ZOTDPHRDYBESDS-UHFFFAOYSA-N 0 0 515.613 6.110 50 5 KKBARN Cc1cc(C)n(-c2cc(N3CCN(C(=O)/C=C/c4ccc(Cl)cc4Cl)CC3)ccc2[N+](=O)[O-])n1 ZINC000008781025 553144191 /nfs/dbraw/zinc/14/41/91/553144191.db2.gz ATQOEZKGOUIEDW-XBXARRHUSA-N 0 0 500.386 5.066 50 5 KKBARN O=C1O/C(=C\c2ccc([N+](=O)[O-])cc2)C(c2ccc(Cl)cc2)=C1c1ncc(C(F)(F)F)cc1Cl ZINC000008781625 553144741 /nfs/dbraw/zinc/14/47/41/553144741.db2.gz DVADYNIXSLYIAC-NVMNQCDNSA-N 0 0 507.251 6.824 50 5 KKBARN CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)c4ccccc4)c3)CC2)cc1[N+](=O)[O-] ZINC000008817364 553152639 /nfs/dbraw/zinc/15/26/39/553152639.db2.gz MJLCPBFFGYBPAE-IBGZPJMESA-N 0 0 519.558 5.037 50 5 KKBARN C[C@H](CCc1ccccc1)Nc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-] ZINC000008818265 553153333 /nfs/dbraw/zinc/15/33/33/553153333.db2.gz WGQYOEKOSSUXDG-HXUWFJFHSA-N 0 0 529.062 5.192 50 5 KKBARN COc1ccc2c(c1)oc1nc(-c3ccc(Cl)cc3)n(CCc3ccc(OC)c(OC)c3)c(=O)c1c2=O ZINC000008836298 553163148 /nfs/dbraw/zinc/16/31/48/553163148.db2.gz IGKRMKQMNGMINH-UHFFFAOYSA-N 0 0 518.953 5.092 50 5 KKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccccc3Cl)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000008836768 553163470 /nfs/dbraw/zinc/16/34/70/553163470.db2.gz IDUOOVYRECYPKO-HFESIUDZSA-N 0 0 523.077 6.227 50 5 KKBARN COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3cc(Oc4ccc(F)cc4)cc([N+](=O)[O-])c3)cc2)c1 ZINC000008856158 553167298 /nfs/dbraw/zinc/16/72/98/553167298.db2.gz KKHNPTQFPOSWDR-UHFFFAOYSA-N 0 0 516.481 6.027 50 5 biogenic,in-vitro KKBARN O=C(Oc1cn(-c2ccc(Cl)cc2)c2nc(C3CCCCC3)n3c4ccccc4nc3c12)C1CCCCC1 ZINC000008871250 553171681 /nfs/dbraw/zinc/17/16/81/553171681.db2.gz ZNYBUSQWWJJTRD-UHFFFAOYSA-N 0 0 527.068 8.013 50 5 KKBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000008892312 553176498 /nfs/dbraw/zinc/17/64/98/553176498.db2.gz AEHRDBKSGRKUMZ-UHFFFAOYSA-N 0 0 515.473 5.473 50 5 KKBARN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cc([N+](=O)[O-])ccc4Cl)o2)N3)C1 ZINC000008920371 553189244 /nfs/dbraw/zinc/18/92/44/553189244.db2.gz LZYGAOYWDMSBJF-WHEQGISXSA-N 0 0 500.020 7.540 50 5 KKBARN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc([N+](=O)[O-])cc4Cl)o2)N3)C1 ZINC000008920789 553189460 /nfs/dbraw/zinc/18/94/60/553189460.db2.gz ARQISLFCDLMEBJ-DMZKTXOQSA-N 0 0 500.020 7.540 50 5 KKBARN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc([N+](=O)[O-])cc4Cl)o2)N3)C1 ZINC000008920794 553189493 /nfs/dbraw/zinc/18/94/93/553189493.db2.gz ARQISLFCDLMEBJ-XMHCIUCPSA-N 0 0 500.020 7.540 50 5 KKBARN O=C(c1ccc(Cl)cc1)[C@@H]1[C@H](c2ccc(Br)cc2)[C@H]([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21 ZINC000008973922 553195417 /nfs/dbraw/zinc/19/54/17/553195417.db2.gz BVJVHLGHIWYVMX-KEZOAJOQSA-N 0 0 509.787 5.999 50 5 KKBARN Cc1ccc2oc3cc(NCCN4CCc5ccccc5C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000009016096 553200763 /nfs/dbraw/zinc/20/07/63/553200763.db2.gz FSRCITYAHTYLFP-UHFFFAOYSA-N 0 0 501.586 5.720 50 5 KKBARN O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccc(F)cc4)[C@@H](c4ccc(F)cc4)N23)c1 ZINC000009085825 553208166 /nfs/dbraw/zinc/20/81/66/553208166.db2.gz ILHZLQNEHBIFME-SNZUYFENSA-N 0 0 513.569 7.853 50 5 KKBARN COc1ccc(C(=O)[C@@H](OC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1 ZINC000009201527 553219940 /nfs/dbraw/zinc/21/99/40/553219940.db2.gz RNBQZRYMVZHUPQ-MHZLTWQESA-N 0 0 510.502 5.637 50 5 KKBARN O=[N+]([O-])c1cccc([C@@H]2CC(c3ccccc3)=NN2c2nc3ccc(Cl)cc3c(-c3ccccc3)n2)c1 ZINC000009216094 553221553 /nfs/dbraw/zinc/22/15/53/553221553.db2.gz KFEUUIUCHPYFAT-MHZLTWQESA-N 0 0 505.965 7.214 50 5 KKBARN Cc1c(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1 ZINC000009232688 553223895 /nfs/dbraw/zinc/22/38/95/553223895.db2.gz NUPNEUPQMXKEFI-FMQUCBEESA-N 0 0 512.569 6.776 50 5 KKBARN O=C1S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)N1Cc1ccccc1F ZINC000009234138 553224750 /nfs/dbraw/zinc/22/47/50/553224750.db2.gz ASDYIEPFNNPWKB-VXLYETTFSA-N 0 0 503.305 5.993 50 5 KKBARN COc1ccc(Nc2nc3ccccc3nc2Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000009267209 553230212 /nfs/dbraw/zinc/23/02/12/553230212.db2.gz WDURCMFZZMOLQX-UHFFFAOYSA-N 0 0 501.934 6.181 50 5 KKBARN O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2 ZINC000009348450 553244767 /nfs/dbraw/zinc/24/47/67/553244767.db2.gz YBUCFPKCBIGDDT-LUZBKYPTSA-N 0 0 516.920 5.687 50 5 KKBARN COc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nnc2-c2c[nH]c3ccccc32)cc1 ZINC000009382340 553253118 /nfs/dbraw/zinc/25/31/18/553253118.db2.gz HDLDLYTWBGRTFG-UHFFFAOYSA-N 0 0 500.540 5.063 50 5 KKBARN COc1cc(OC)c(OC)cc1/C=C/c1nc2cc3ccccc3cc2c(=O)n1-c1cccc(Cl)c1C ZINC000009489912 553273245 /nfs/dbraw/zinc/27/32/45/553273245.db2.gz INLAOYMRWAZPSQ-OUKQBFOZSA-N 0 0 512.993 6.697 50 5 KKBARN C[C@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009601712 553286822 /nfs/dbraw/zinc/28/68/22/553286822.db2.gz ZMXHFIWEYLGTRJ-NRFANRHFSA-N 0 0 516.623 5.432 50 5 KKBARN O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21)c1cccc([N+](=O)[O-])c1 ZINC000009614459 553290059 /nfs/dbraw/zinc/29/00/59/553290059.db2.gz IECFGRMHFGWOOB-QHCPKHFHSA-N 0 0 515.747 5.018 50 5 KKBARN Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000009720457 553300699 /nfs/dbraw/zinc/30/06/99/553300699.db2.gz CEOFYMDDTTVLJV-JZNYMIQASA-N 0 0 502.659 5.882 50 5 KKBARN CCCC(=O)N(c1ccc2oc(-c3ccccc3)c(C(=O)OCC)c2c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000011852775 553345689 /nfs/dbraw/zinc/34/56/89/553345689.db2.gz DUWFDMWNSVYJNM-UHFFFAOYSA-N 0 0 536.562 5.707 50 5 KKBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)c1sc2nc(-c3ccc(Cl)cc3)cc(-c3ccco3)c2c1N ZINC000012250039 553355442 /nfs/dbraw/zinc/35/54/42/553355442.db2.gz KYTBGSISWGYKJT-UHFFFAOYSA-N 0 0 504.955 6.928 50 5 KKBARN CC(C)Cn1c(=O)c2c(nc1S[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)sc1c2CCCC1 ZINC000012311361 553357237 /nfs/dbraw/zinc/35/72/37/553357237.db2.gz OYPZCFFDZFVDES-ZDUSSCGKSA-N 0 0 521.064 5.674 50 5 KKBARN CC(C)Cn1c(=O)c2c(nc1S[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)sc1c2CCCC1 ZINC000012311362 553357358 /nfs/dbraw/zinc/35/73/58/553357358.db2.gz OYPZCFFDZFVDES-CYBMUJFWSA-N 0 0 521.064 5.674 50 5 KKBARN Cc1ccc(S(=O)(=O)c2ncsc2Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000012340120 553358741 /nfs/dbraw/zinc/35/87/41/553358741.db2.gz NKXQGDDYDJNKMU-UHFFFAOYSA-N 0 0 505.477 5.271 50 5 KKBARN O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 ZINC000012376329 553361484 /nfs/dbraw/zinc/36/14/84/553361484.db2.gz KWPFOGHUMQSHES-UHFFFAOYSA-N 0 0 503.647 5.050 50 5 KKBARN O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012524299 553383352 /nfs/dbraw/zinc/38/33/52/553383352.db2.gz JCUFYGVXUPLTJL-UHFFFAOYSA-N 0 0 520.636 5.901 50 5 KKBARN O=C(Nc1ncc(Cc2ccc(SC(F)F)cc2)s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000012524356 553383379 /nfs/dbraw/zinc/38/33/79/553383379.db2.gz OLZOKLZPAORNRR-UHFFFAOYSA-N 0 0 504.584 6.199 50 5 KKBARN C[C@H](OC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)N1CCc2ccccc21 ZINC000012540535 553388885 /nfs/dbraw/zinc/38/88/85/553388885.db2.gz BXWVZWQDJWZWPM-HNNXBMFYSA-N 0 0 516.497 5.899 50 5 KKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1S[C@@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000012540922 553389160 /nfs/dbraw/zinc/38/91/60/553389160.db2.gz GDFCNEASMAMDIU-ZCZKMIILSA-N 0 0 506.628 5.508 50 5 KKBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1 ZINC000012541375 553389486 /nfs/dbraw/zinc/38/94/86/553389486.db2.gz XGVOCFFWALEYIJ-UHFFFAOYSA-N 0 0 523.611 5.632 50 5 KKBARN Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000012543006 553391031 /nfs/dbraw/zinc/39/10/31/553391031.db2.gz NTCPBWPGAYXBNC-XMMPIXPASA-N 0 0 518.957 5.647 50 5 KKBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2cccc(C(F)(F)F)c2)NC(=S)N1c1ccccc1 ZINC000012546735 553392050 /nfs/dbraw/zinc/39/20/50/553392050.db2.gz YCFLSZFDRPDDRL-QFIPXVFZSA-N 0 0 512.513 5.962 50 5 aggregator KKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1c(Cl)cccc1Cl ZINC000012564831 553396417 /nfs/dbraw/zinc/39/64/17/553396417.db2.gz IJXQDYVFBZOBPH-UHFFFAOYSA-N 0 0 503.367 5.980 50 5 KKBARN CSc1ncccc1C(=O)O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000012581750 553399275 /nfs/dbraw/zinc/39/92/75/553399275.db2.gz ODFOXUOQYXRQMO-SFHVURJKSA-N 0 0 502.346 5.011 50 5 KKBARN Cc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000012581522 553399296 /nfs/dbraw/zinc/39/92/96/553399296.db2.gz ZAIKRGZXFNCUQF-UHFFFAOYSA-N 0 0 508.040 5.289 50 5 KKBARN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(N2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000012590002 553400258 /nfs/dbraw/zinc/40/02/58/553400258.db2.gz QZKSKBRQQAKYDW-QZTJIDSGSA-N 0 0 507.612 6.235 50 5 KKBARN O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000012620818 553403517 /nfs/dbraw/zinc/40/35/17/553403517.db2.gz YKUUHVQHYSNOOL-UHFFFAOYSA-N 0 0 505.503 5.654 50 5 KKBARN COc1ccccc1-c1nnc2n1N[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](C(=O)c1ccccc1)S2 ZINC000012624718 553404630 /nfs/dbraw/zinc/40/46/30/553404630.db2.gz MDFSTKPXRFELEW-IRLDBZIGSA-N 0 0 507.959 5.157 50 5 KKBARN O=[N+]([O-])c1cc(S(=O)(=O)N(c2ccccc2Cl)S(=O)(=O)/C=C/c2ccccc2)ccc1Cl ZINC000012625624 553405029 /nfs/dbraw/zinc/40/50/29/553405029.db2.gz DQYDNLKLJASJPE-OUKQBFOZSA-N 0 0 513.380 5.098 50 5 KKBARN CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)cc1 ZINC000012657722 553410791 /nfs/dbraw/zinc/41/07/91/553410791.db2.gz XBRAOICAFOJPIX-QFIPXVFZSA-N 0 0 530.625 6.173 50 5 KKBARN COc1cc(NC(=O)c2sccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl ZINC000012951336 553428576 /nfs/dbraw/zinc/42/85/76/553428576.db2.gz NRPYVXWPRWCZEH-UHFFFAOYSA-N 0 0 507.273 7.035 50 5 KKBARN O=C(Nc1cc(OCc2ccccc2)c(Cl)cc1Cl)c1sccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000012960071 553430572 /nfs/dbraw/zinc/43/05/72/553430572.db2.gz GHDMLFRQOQPMNW-UHFFFAOYSA-N 0 0 583.371 8.606 50 5 KKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@H](c1ccc(OC(F)F)cc1)N1c3ccccc3NC(=O)C1=N2 ZINC000013132625 553451635 /nfs/dbraw/zinc/45/16/35/553451635.db2.gz IAAAUSNGMMMLMM-QFIPXVFZSA-N 0 0 516.464 5.932 50 5 KKBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(Sc3cc(C)ccc3C)cc2)n1 ZINC000013145609 553454751 /nfs/dbraw/zinc/45/47/51/553454751.db2.gz FBTGGNHMWRJZBJ-UHFFFAOYSA-N 0 0 507.662 7.531 50 5 KKBARN CC(=O)c1ccc(NC(=O)c2sc3nc4c5ccccc5nnc4c(-c4ccc(C)cc4)c3c2N)cc1 ZINC000013283127 553457546 /nfs/dbraw/zinc/45/75/46/553457546.db2.gz CGLJGKRNRXIUFD-UHFFFAOYSA-N 0 0 503.587 6.405 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000013304319 553458136 /nfs/dbraw/zinc/45/81/36/553458136.db2.gz HDHSGVRQCONKDG-UQBOJQRSSA-N 0 0 507.924 6.963 50 5 KKBARN Cc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1 ZINC000013525754 553468981 /nfs/dbraw/zinc/46/89/81/553468981.db2.gz GGXWDECWDSOBPD-MXTRNAPSSA-N 0 0 507.546 6.122 50 5 KKBARN Cc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)c(C)c1 ZINC000013644115 553479481 /nfs/dbraw/zinc/47/94/81/553479481.db2.gz BSDIMCKYNXBSQN-UHFFFAOYSA-N 0 0 509.513 6.670 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(C(C)(C)C)cc6)o5)nc34)c21 ZINC000013644066 553479491 /nfs/dbraw/zinc/47/94/91/553479491.db2.gz ILUNMVGVCJVJIS-UHFFFAOYSA-N 0 0 519.577 7.270 50 5 KKBARN COc1ccccc1OCc1ccc(-c2nc3c4sc5nc(C(F)F)cc(C)c5c4ncn3n2)cc1 ZINC000013644171 553479690 /nfs/dbraw/zinc/47/96/90/553479690.db2.gz QYFKBBJHGHMXPH-UHFFFAOYSA-N 0 0 503.534 6.388 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(Cl)cc6)cc5)nc34)c21 ZINC000013644191 553479700 /nfs/dbraw/zinc/47/97/00/553479700.db2.gz BDUJMPPVXCRFNC-UHFFFAOYSA-N 0 0 507.953 7.033 50 5 KKBARN CCC1=NN(c2ccccc2)[C@]2(SC(c3ccccc3)=NN2c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000013648056 553480293 /nfs/dbraw/zinc/48/02/93/553480293.db2.gz JMGJZHQSMADYME-GDLZYMKVSA-N 0 0 505.603 6.955 50 5 KKBARN O=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000013959458 553497696 /nfs/dbraw/zinc/49/76/96/553497696.db2.gz QTEKQSMCKIPEEL-UHFFFAOYSA-N 0 0 515.542 5.694 50 5 KKBARN Cc1ccc(Sc2ccc(C(=O)OCC(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])cc1 ZINC000014357669 553512536 /nfs/dbraw/zinc/51/25/36/553512536.db2.gz BNDBGZKZLATJII-UHFFFAOYSA-N 0 0 523.611 5.006 50 5 KKBARN CC12c3ccccc3C(C)(c3ccccc31)[C@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000015944844 553543758 /nfs/dbraw/zinc/54/37/58/553543758.db2.gz PPBYQEBXORGYAT-PJYWLYPCSA-N 0 0 503.352 5.102 50 5 KKBARN CC1CCN(CC(=O)Nc2sc3c(c2C(=O)Nc2cccc([N+](=O)[O-])c2)CC[C@H](C(C)(C)C)C3)CC1 ZINC000015946694 553544643 /nfs/dbraw/zinc/54/46/43/553544643.db2.gz OOEBAISIBCNEQL-SFHVURJKSA-N 0 0 512.676 5.730 50 5 KKBARN O=C(C1=C2C(O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000016037824 553552500 /nfs/dbraw/zinc/55/25/00/553552500.db2.gz UNVCFEQCMWMNQQ-HFLBTKGNSA-N 0 0 515.525 5.146 50 5 KKBARN COc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)c(C)cc1[N+](=O)[O-] ZINC000016043469 553553113 /nfs/dbraw/zinc/55/31/13/553553113.db2.gz BMUDHFIBEXYFQY-UHFFFAOYSA-N 0 0 513.963 5.196 50 5 KKBARN CCN(CC)C(=O)c1sc2nc(SCc3ccc([N+](=O)[O-])cc3)n(-c3ccccc3)c(=O)c2c1C ZINC000016381914 553561539 /nfs/dbraw/zinc/56/15/39/553561539.db2.gz DQDLYQJRHXOAMN-UHFFFAOYSA-N 0 0 508.625 5.438 50 5 KKBARN O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000016448542 553565156 /nfs/dbraw/zinc/56/51/56/553565156.db2.gz MLOLSEIIZCISJB-UHFFFAOYSA-N 0 0 505.914 5.111 50 5 KKBARN CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000016647828 553570879 /nfs/dbraw/zinc/57/08/79/553570879.db2.gz OPUHVQNEAOVHHM-UHFFFAOYSA-N 0 0 512.610 5.446 50 5 KKBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc4ccccc4c3)nn2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020133697 553592261 /nfs/dbraw/zinc/59/22/61/553592261.db2.gz KRPXNZFSMKGNTL-QHCPKHFHSA-N 0 0 501.568 5.484 50 5 KKBARN COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc(C)cc3)c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000020135894 553593583 /nfs/dbraw/zinc/59/35/83/553593583.db2.gz UETDOWNRRJSWSN-UHFFFAOYSA-N 0 0 523.549 5.456 50 5 KKBARN O=c1c2c3c(sc2n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccc(Cl)c(Cl)c1)CCCC3 ZINC000020152609 553596603 /nfs/dbraw/zinc/59/66/03/553596603.db2.gz AWOHDQQFTSBNAY-UHFFFAOYSA-N 0 0 502.379 5.356 50 5 KKBARN CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12C(c1cccc([N+](=O)[O-])c1)[C@@]21C(C)=NN(c2ccc(C)cc2)C1=O ZINC000018268376 553611879 /nfs/dbraw/zinc/61/18/79/553611879.db2.gz PFOGYUWCHWRXFJ-LNFXKIIUSA-N 0 0 507.550 5.127 50 5 KKBARN CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1cc(Br)cs1 ZINC000020214470 553612883 /nfs/dbraw/zinc/61/28/83/553612883.db2.gz UYLKBERIUBCUQD-UHFFFAOYSA-N 0 0 502.803 5.081 50 5 KKBARN COc1cc2nc(SCc3ccccc3Cl)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000020216186 553614132 /nfs/dbraw/zinc/61/41/32/553614132.db2.gz ADMADDCKWGCYAI-UHFFFAOYSA-N 0 0 507.959 5.816 50 5 KKBARN CCCOc1ccc([C@@H]2CN3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OCC ZINC000070701337 553621498 /nfs/dbraw/zinc/62/14/98/553621498.db2.gz BIENOZAXCPQCLM-FWUCURJTSA-N 0 0 554.603 6.093 50 5 biogenic KKBARN Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020295261 553636106 /nfs/dbraw/zinc/63/61/06/553636106.db2.gz VEKGPQYPXDNUSS-UHFFFAOYSA-N 0 0 521.404 6.388 50 5 KKBARN COc1cc(OC)c(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCC2)cc1OC ZINC000079189561 553667310 /nfs/dbraw/zinc/66/73/10/553667310.db2.gz ZIQMKJBLCGFPOT-UHFFFAOYSA-N 0 0 503.555 5.918 50 5 biogenic KKBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCC2)ccc1OC(C)C ZINC000079502226 553672751 /nfs/dbraw/zinc/67/27/51/553672751.db2.gz VHOMFLGJDLVRMQ-UHFFFAOYSA-N 0 0 501.583 7.100 50 5 KKBARN CCCc1sc(N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)nc1-c1ccccc1 ZINC000020595778 553676886 /nfs/dbraw/zinc/67/68/86/553676886.db2.gz NJQHPUVHOJJNGB-UHFFFAOYSA-N 0 0 527.694 6.652 50 5 KKBARN CC(C)(C)CC(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000085421933 553681410 /nfs/dbraw/zinc/68/14/10/553681410.db2.gz VNRMYOJERFNDJV-UHFFFAOYSA-N 0 0 511.626 5.657 50 5 KKBARN CCOc1ccc(-c2cc(C(=O)NCc3cccc(OC)c3)c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000020849693 553699341 /nfs/dbraw/zinc/69/93/41/553699341.db2.gz UQBVOYMCEHOKOZ-UHFFFAOYSA-N 0 0 523.549 5.537 50 5 KKBARN Cc1cccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccccc2)[C@H]3c2ccccc2[N+](=O)[O-])c1 ZINC000020940605 553704649 /nfs/dbraw/zinc/70/46/49/553704649.db2.gz UWJGRLPHMMMIDF-RUZDIDTESA-N 0 0 508.538 5.280 50 5 KKBARN Cc1cccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000020940616 553704670 /nfs/dbraw/zinc/70/46/70/553704670.db2.gz CTNJOPKYAJZXRO-VWLOTQADSA-N 0 0 508.538 5.280 50 5 KKBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2ncc(C(=O)Nc3ccc(F)cc3)c2N1 ZINC000020940725 553704861 /nfs/dbraw/zinc/70/48/61/553704861.db2.gz RTJYKHHBLOAEIP-XMMPIXPASA-N 0 0 512.501 5.110 50 5 KKBARN O=C(Nc1ccccc1Sc1ccc([N+](=O)[O-])c(Sc2ccccc2NC(=O)c2cccs2)n1)c1cccs1 ZINC000095704646 553709442 /nfs/dbraw/zinc/70/94/42/553709442.db2.gz QAEDFMAXJWWBJA-UHFFFAOYSA-N 0 0 590.733 7.920 50 5 KKBARN COc1ccc(Cn2cc([C@@H](CC(=O)NCc3ccncc3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000096275873 553732967 /nfs/dbraw/zinc/73/29/67/553732967.db2.gz WPPZBJREAHRJKJ-NDEPHWFRSA-N 0 0 520.589 5.840 50 5 KKBARN COc1ccc(Cn2cc([C@H](CC(=O)NCc3ccco3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000096275858 553732998 /nfs/dbraw/zinc/73/29/98/553732998.db2.gz GILWZJGOVOYKEA-HHHXNRCGSA-N 0 0 509.562 6.038 50 5 KKBARN Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)CC(C)C)CC4)n3c2)c1 ZINC000096288315 553739416 /nfs/dbraw/zinc/73/94/16/553739416.db2.gz FOEAAGNFQIUAQB-UHFFFAOYSA-N 0 0 525.653 5.884 50 5 KKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cnn4c3N[C@@H](c3ccccc3)C[C@@H]4C(F)F)nc12 ZINC000022825593 553752814 /nfs/dbraw/zinc/75/28/14/553752814.db2.gz LWXWOEDQRNVEOK-IAGOWNOFSA-N 0 0 502.554 5.731 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000096400862 553753913 /nfs/dbraw/zinc/75/39/13/553753913.db2.gz WTCSQFIIUQPWLP-OXMMHQGISA-N 0 0 507.924 6.963 50 5 KKBARN CC1(C)CC(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC(C)(C)N1C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000096581718 553756101 /nfs/dbraw/zinc/75/61/01/553756101.db2.gz WQLGWPHYHQINNF-UHFFFAOYSA-N 0 0 523.373 5.402 50 5 KKBARN CCCc1ccc(C(=O)N(c2ccccc2)[C@H]2C[C@H](C)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000097940045 553763340 /nfs/dbraw/zinc/76/33/40/553763340.db2.gz HXMKCUJHWXRGRT-FWUCURJTSA-N 0 0 533.628 7.374 50 5 KKBARN Cc1ccc(-c2nc3ccc(Br)cc3c(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c2C)cc1 ZINC000097945269 553770843 /nfs/dbraw/zinc/77/08/43/553770843.db2.gz DCSAJOJZIWUZQB-UHFFFAOYSA-N 0 0 519.351 6.229 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 ZINC000097948753 553796370 /nfs/dbraw/zinc/79/63/70/553796370.db2.gz BKMHVIQLZFUYSX-GMAHTHKFSA-N 0 0 602.367 7.259 50 5 KKBARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Cl)c1NC(=O)c1ccc([N+](=O)[O-])o1 ZINC000025155644 553798534 /nfs/dbraw/zinc/79/85/34/553798534.db2.gz WBISPFDAGBAIQY-UHFFFAOYSA-N 0 0 510.934 5.937 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3ccc(Br)cc3)N4)cc([N+](=O)[O-])c2)cc1 ZINC000097949102 553799341 /nfs/dbraw/zinc/79/93/41/553799341.db2.gz PHBMBQWMQCLGQQ-NOZRDPDXSA-N 0 0 646.420 7.657 50 5 KKBARN O=[N+]([O-])c1cc(-c2nc(-c3ccccc3)c(-c3ccc(I)cc3)[nH]2)ccc1Br ZINC000097951207 553807819 /nfs/dbraw/zinc/80/78/19/553807819.db2.gz HFJYTOLUZFUONG-UHFFFAOYSA-N 0 0 546.162 6.686 50 5 KKBARN COc1ccc2c(c1)nc(SCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)cc2-c1ccccc1 ZINC000025398352 553808616 /nfs/dbraw/zinc/80/86/16/553808616.db2.gz JVGVFVLCLBPUHV-UHFFFAOYSA-N 0 0 513.497 6.568 50 5 KKBARN CC(C)c1nc2sc3c(ncn4c(SCc5ccc(Br)cc5)nnc34)c2c2c1CCCC2 ZINC000097952193 553813780 /nfs/dbraw/zinc/81/37/80/553813780.db2.gz KPHFJAYCRQOORS-UHFFFAOYSA-N 0 0 524.513 6.944 50 5 KKBARN Clc1ccc(CSc2nnc3c4sc5nc(-c6ccccc6)c6c(c5c4ncn23)CCC6)c(Cl)c1 ZINC000097952634 553817442 /nfs/dbraw/zinc/81/74/42/553817442.db2.gz WUQDATMSZUBPOL-UHFFFAOYSA-N 0 0 534.497 7.642 50 5 KKBARN Oc1c2c(c(O)n1-c1ccc(Cl)c(Cl)c1)[C@@H](c1c3ccccc3cc3ccccc31)N(c1ccccc1)O2 ZINC000097954137 553821644 /nfs/dbraw/zinc/82/16/44/553821644.db2.gz JWHXOMINVDSPGA-MPFGFTFXSA-N 0 0 539.418 7.351 50 5 KKBARN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000097954630 553824374 /nfs/dbraw/zinc/82/43/74/553824374.db2.gz NFHSKALYPBNTGN-XAEBNIDXSA-N 0 0 549.627 5.882 50 5 KKBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2cc(Cl)ccc2C)c(Cl)c1 ZINC000027521599 553827666 /nfs/dbraw/zinc/82/76/66/553827666.db2.gz IJUYBYOVHAOLQW-SSDVNMTOSA-N 0 0 500.338 5.628 50 5 KKBARN Cc1c(Cl)cccc1NC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br ZINC000027521657 553828107 /nfs/dbraw/zinc/82/81/07/553828107.db2.gz XRXQWZXIVQVNMQ-FYJGNVAPSA-N 0 0 514.763 5.729 50 5 KKBARN O=C(Nc1ccc(Cl)cc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000027521953 553828152 /nfs/dbraw/zinc/82/81/52/553828152.db2.gz OMWJAFBJATYBHW-UKWGHVSLSA-N 0 0 508.720 6.104 50 5 KKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Cl)c1 ZINC000027522030 553828443 /nfs/dbraw/zinc/82/84/43/553828443.db2.gz BXABURNNNHATFB-GRSHGNNSSA-N 0 0 501.282 5.219 50 5 KKBARN O=C(Nc1ccc(Cl)c(Cl)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000027521968 553828465 /nfs/dbraw/zinc/82/84/65/553828465.db2.gz NVGOPQSJEFTVSI-UKWGHVSLSA-N 0 0 508.720 6.104 50 5 KKBARN CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000027522232 553828785 /nfs/dbraw/zinc/82/87/85/553828785.db2.gz PAXNKCFPZKJXGH-HMAPJEAMSA-N 0 0 522.945 5.864 50 5 KKBARN CCCCOc1ccc([C@H]2[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000027523019 553829958 /nfs/dbraw/zinc/82/99/58/553829958.db2.gz LEWVALIQIWRJGE-BJKOFHAPSA-N 0 0 519.941 5.180 50 5 KKBARN CCc1sc(NC(=O)c2cc3c(ccc4ccccc43)o/c2=N\c2ccccc2)nc1-c1ccc(Oc2ccccc2)cc1 ZINC000097957907 553849507 /nfs/dbraw/zinc/84/95/07/553849507.db2.gz NSRKJOSARGXYBE-WASYMBJWSA-N 0 0 593.708 9.549 50 5 KKBARN CCc1sc(NC(=O)c2cc3c(ccc4ccccc43)o/c2=N\c2ccccc2)nc1-c1ccc(Cc2ccccc2)cc1 ZINC000097958748 553857331 /nfs/dbraw/zinc/85/73/31/553857331.db2.gz AAZNWWCGPOPDSA-XENYIEROSA-N 0 0 591.736 9.347 50 5 KKBARN O=C(NC[C@H](c1ccco1)N1CCCCC1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000032967229 553882859 /nfs/dbraw/zinc/88/28/59/553882859.db2.gz LNVMERNJPZMIRT-HXUWFJFHSA-N 0 0 519.545 6.315 50 5 KKBARN CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc4c(c3)nc3c5ccccc5c(-c5ccc(C)cc5)nn43)c3ccccc32)cc1 ZINC000097966901 553911510 /nfs/dbraw/zinc/91/15/10/553911510.db2.gz FPECKQSXXIPFQX-UHFFFAOYSA-N 0 0 627.752 8.847 50 5 KKBARN O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)[C@@]3(S2)c2ccccc2C(c2ccc(Cl)cc2)=NN3c2ccccc2)cc1 ZINC000033353241 553923861 /nfs/dbraw/zinc/92/38/61/553923861.db2.gz FNVNKAZVSCHEFN-MGBGTMOVSA-N 0 0 588.092 8.246 50 5 KKBARN O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)[C@]3(S2)c2ccccc2C(c2ccc(Br)cc2)=NN3c2ccccc2)cc1 ZINC000033353243 553923843 /nfs/dbraw/zinc/92/38/43/553923843.db2.gz ZTUUNUDRSMHZMK-XIFFEERXSA-N 0 0 632.543 8.355 50 5 KKBARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)o1 ZINC000033353466 553925416 /nfs/dbraw/zinc/92/54/16/553925416.db2.gz UJEATFBRNLNGFN-OBDCIHEFSA-N 0 0 640.515 6.258 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(NC(=O)CSc3nnnn3-c3ccccc3)cc2s1 ZINC000033353623 553926197 /nfs/dbraw/zinc/92/61/97/553926197.db2.gz HXWXJEZTZKJUCW-UHFFFAOYSA-N 0 0 565.662 5.212 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000033354207 553929022 /nfs/dbraw/zinc/92/90/22/553929022.db2.gz ITHYJZTURXOKBD-OJTHMWKKSA-N 0 0 543.579 5.037 50 5 KKBARN Cc1ccc2c(c1)c(=O)c1ccccc1n2CCCC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2C(F)(F)F)C3=O)cc1 ZINC000033354277 553929218 /nfs/dbraw/zinc/92/92/18/553929218.db2.gz UVWLSXOQIRPVOH-UHFFFAOYSA-N 0 0 675.663 8.494 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])o1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000033354634 553930473 /nfs/dbraw/zinc/93/04/73/553930473.db2.gz WAVDZFKKZDEWGG-QHCPKHFHSA-N 0 0 628.395 6.359 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1 ZINC000033355244 553933672 /nfs/dbraw/zinc/93/36/72/553933672.db2.gz WUEFIHAZPHIVLM-GDLZYMKVSA-N 0 0 598.482 6.896 50 5 KKBARN COc1ccc2cc(C3=NN(C(C)=O)[C@@H](c4c5c(cc([N+](=O)[O-])c4OC(C)=O)oc4c5CCCC4)O3)ccc2c1 ZINC000033355833 553937324 /nfs/dbraw/zinc/93/73/24/553937324.db2.gz PMWZYUXQHHTVNC-GDLZYMKVSA-N 0 0 543.532 5.546 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 ZINC000033356626 553943148 /nfs/dbraw/zinc/94/31/48/553943148.db2.gz OAZMONYZBCQRSK-SANMLTNESA-N 0 0 641.710 5.776 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccco4)n3-c3ccc([N+](=O)[O-])cc3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000033356679 553943395 /nfs/dbraw/zinc/94/33/95/553943395.db2.gz HFEBXRVKDYSDDE-HHHXNRCGSA-N 0 0 655.668 5.316 50 5 KKBARN CCOC(=O)C1CCC(CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000033357019 553946102 /nfs/dbraw/zinc/94/61/02/553946102.db2.gz DDVIJGCSNAQPLJ-UHFFFAOYSA-N 0 0 529.442 5.462 50 5 KKBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc(-c4ccccc4)cc3)nn2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000033357615 553949754 /nfs/dbraw/zinc/94/97/54/553949754.db2.gz KCUYTQOYVPXSFY-VWLOTQADSA-N 0 0 527.606 5.998 50 5 KKBARN Cc1ccc(/N=c2\oc3ccc4ccccc4c3cc2-c2nc(-c3ccc(Br)cc3)cs2)cc1 ZINC000033358262 553954163 /nfs/dbraw/zinc/95/41/63/553954163.db2.gz OZGRQAWHTUYTGJ-PNOGMODKSA-N 0 0 523.455 8.680 50 5 KKBARN Cc1ccc(C(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)C2CC2)cc1[N+](=O)[O-] ZINC000033393368 553958453 /nfs/dbraw/zinc/95/84/53/553958453.db2.gz FIGUTVKAFVKWSM-UHFFFAOYSA-N 0 0 528.584 5.400 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 ZINC000097971215 553961332 /nfs/dbraw/zinc/96/13/32/553961332.db2.gz BKOYERJOPBZSCY-SENKWDKBSA-N 0 0 534.663 5.991 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccc(N4CCOCC4)c([N+](=O)[O-])c2)[C@H]3c2ccc(OCC)cc2)cc1 ZINC000097971210 553961365 /nfs/dbraw/zinc/96/13/65/553961365.db2.gz ZELOBQMLMCXUFI-GQGBPRTGSA-N 0 0 610.711 6.666 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccc(N4CCOCC4)c([N+](=O)[O-])c2)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000097971208 553961376 /nfs/dbraw/zinc/96/13/76/553961376.db2.gz ZELOBQMLMCXUFI-JERPQPCYSA-N 0 0 610.711 6.666 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccc(N4CCOCC4)c([N+](=O)[O-])c2)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000097971209 553961386 /nfs/dbraw/zinc/96/13/86/553961386.db2.gz ZELOBQMLMCXUFI-XRQYFHGVSA-N 0 0 610.711 6.666 50 5 KKBARN Cc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000033863257 553975522 /nfs/dbraw/zinc/97/55/22/553975522.db2.gz QDGKSUSUKDLNCZ-UCQKPKSFSA-N 0 0 503.536 5.157 50 5 KKBARN O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 ZINC000097980170 553985884 /nfs/dbraw/zinc/98/58/84/553985884.db2.gz ZROFMDBZHNTQJE-MRAXCHOJSA-N 0 0 575.496 7.939 50 5 KKBARN CN(Cc1ccccc1)c1nc2c(c(Oc3ccccc3F)n1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000034759490 554000928 /nfs/dbraw/zinc/00/09/28/554000928.db2.gz QHXROGRYIBQROL-UHFFFAOYSA-N 0 0 513.529 5.151 50 5 KKBARN Cc1nn(-c2cccc(C(F)(F)F)c2)c2c1C(c1ccc(Sc3nncn3C)c([N+](=O)[O-])c1)c1c(C)nn(-c3cccc(C(F)(F)F)c3)c1O2 ZINC000097982472 554002787 /nfs/dbraw/zinc/00/27/87/554002787.db2.gz ZTGHTWGLYURWLO-UHFFFAOYSA-N 0 0 712.636 8.186 50 5 KKBARN O=C(Oc1ccc(Oc2c(F)c(F)c(Oc3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3)c(F)c2F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000097982955 554006625 /nfs/dbraw/zinc/00/66/25/554006625.db2.gz BSWZXUVPSFHFTK-UHFFFAOYSA-N 0 0 664.476 8.082 50 5 KKBARN O=[N+]([O-])c1ccc(-c2csc(N3N=C4/C(=C\c5ccc(Cl)cc5)CCC[C@@H]4[C@@H]3c3ccc(Cl)cc3)n2)cc1 ZINC000097983155 554007685 /nfs/dbraw/zinc/00/76/85/554007685.db2.gz ZGIZYGDUIOIIGA-YZKCHXCCSA-N 0 0 561.494 8.826 50 5 KKBARN O=C1C2(CCCC13COC(c1c4ccccc4cc4ccccc41)OC3)COC(c1c3ccccc3cc3ccccc31)OC2 ZINC000097983660 554010597 /nfs/dbraw/zinc/01/05/97/554010597.db2.gz RDYQWYUIPQDACG-UHFFFAOYSA-N 0 0 594.707 8.816 50 5 KKBARN CC(C)(C)c1ccc(C(=O)O/C(=C(/Sc2ccccc2[N+](=O)[O-])c2nc3ccccc3s2)c2ccccc2)cc1 ZINC000097983746 554011355 /nfs/dbraw/zinc/01/13/55/554011355.db2.gz VRRBSCFMKFWDPK-ZQHSETAFSA-N 0 0 566.704 8.977 50 5 KKBARN CC1(C)CC2=NN(c3ccccc3)[P@@](=Nc3ccc([N+](=O)[O-])cc3)(N3CCOCC3)C2=C(N2CCOCC2)C1 ZINC000097983927 554013020 /nfs/dbraw/zinc/01/30/20/554013020.db2.gz QTDVXQJZMIPUDR-KDXMTYKHSA-N 0 0 550.600 5.830 50 5 KKBARN CCN(CC)c1ccc2c(c1)OC(=O)N(c1ccc(Cl)c(Cl)c1)[P@@]2(=Nc1ccc([N+](=O)[O-])cc1Br)N1CCOCC1 ZINC000097984313 554015800 /nfs/dbraw/zinc/01/58/00/554015800.db2.gz PDEZXSWSTZSYNY-RWYGWLOXSA-N 0 0 683.327 7.850 50 5 KKBARN CCN(CC)c1ccc2c(c1)OC(=O)N(c1ccc(Cl)c(Cl)c1)[P@@]2(=Nc1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000097984317 554015812 /nfs/dbraw/zinc/01/58/12/554015812.db2.gz QWOOMZAOSHSFRD-FAIXQHPJSA-N 0 0 604.431 7.087 50 5 KKBARN CCn1c2ccccc2c2cc([P@@](=Nc3cc([N+](=O)[O-])ccc3Br)(Oc3cccc(Br)c3)C(C)(C)C)ccc21 ZINC000097984388 554016527 /nfs/dbraw/zinc/01/65/27/554016527.db2.gz RQGNWOASRBPCCA-LDLOPFEMSA-N 0 0 669.354 10.198 50 5 KKBARN CCn1c2ccccc2c2cc([P@@](=Nc3cc([N+](=O)[O-])ccc3C)(Oc3cccc(Br)c3)C(C)(C)C)ccc21 ZINC000097984392 554016540 /nfs/dbraw/zinc/01/65/40/554016540.db2.gz JDKHGPAXWVELLF-LDLOPFEMSA-N 0 0 604.485 9.744 50 5 KKBARN CCn1c2ccccc2c2cc([P@@](/C=C3\N(C)c4ccccc4C3(C)C)(=Nc3cc([N+](=O)[O-])ccc3C)N(C)C)ccc21 ZINC000097984591 554017498 /nfs/dbraw/zinc/01/74/98/554017498.db2.gz KDJUZEZZCIOQLZ-ZXORGDTHSA-N 0 0 591.696 8.935 50 5 KKBARN CCN(CC)[P@@](/C=C1\N(C)c2ccccc2C1(C)C)(=Nc1ccccc1[N+](=O)[O-])c1ccc2c(c1)c1ccccc1n2CC ZINC000097984705 554018266 /nfs/dbraw/zinc/01/82/66/554018266.db2.gz SRXINHHOJLVBFX-MRMIDGRESA-N 0 0 605.723 9.407 50 5 KKBARN COc1ccc(C(=O)Nc2cc3c(cc2[P@@](=O)(Nc2ccc([N+](=O)[O-])cc2Br)N2CCOCC2)C(C)(C)[C@H](C)N3C)cc1OC ZINC000097984788 554018560 /nfs/dbraw/zinc/01/85/60/554018560.db2.gz QSBWAVKAUZRQKC-AXGCOFCFSA-N 0 0 702.543 6.005 50 5 KKBARN O=C(Nc1ccccc1N(C(=O)c1ccc([N+](=O)[O-])cc1Cl)S(=O)(=O)c1cccs1)c1cc([N+](=O)[O-])ccc1Cl ZINC000097984896 554019396 /nfs/dbraw/zinc/01/93/96/554019396.db2.gz WQURSAQMUPNCIX-UHFFFAOYSA-N 0 0 621.436 6.159 50 5 KKBARN CCOC(=O)c1c2cc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc2oc1-c1ccccc1 ZINC000097985278 554022173 /nfs/dbraw/zinc/02/21/73/554022173.db2.gz SPQVCDXUSPNRDJ-UHFFFAOYSA-N 0 0 626.687 7.518 50 5 KKBARN O=C(c1ccccc1[N+](=O)[O-])n1nc(NCc2ccc(Br)cc2)nc1NCc1ccc(Br)cc1 ZINC000097995272 554033285 /nfs/dbraw/zinc/03/32/85/554033285.db2.gz MTHWTEABBPFRLQ-UHFFFAOYSA-N 0 0 586.244 5.624 50 5 KKBARN Cc1cccc(Oc2cc(NC(=O)c3nn4c(nc(-c5cccs5)cc4C(F)(F)F)c3Br)cc([N+](=O)[O-])c2)c1 ZINC000097997124 554039944 /nfs/dbraw/zinc/03/99/44/554039944.db2.gz RFJXSIDCUZPPAC-UHFFFAOYSA-N 0 0 618.391 7.500 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl ZINC000097997791 554040587 /nfs/dbraw/zinc/04/05/87/554040587.db2.gz CWHNNNYTTIYVHA-UHFFFAOYSA-N 0 0 638.809 7.845 50 5 KKBARN CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@]2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1 ZINC000097999433 554042933 /nfs/dbraw/zinc/04/29/33/554042933.db2.gz FRNWDZQXLJBDOA-XIFFEERXSA-N 0 0 591.693 7.231 50 5 KKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCc1ccccc1F ZINC000035306069 554043049 /nfs/dbraw/zinc/04/30/49/554043049.db2.gz KOJQTCVPJBQGNI-OYKKKHCWSA-N 0 0 508.527 5.948 50 5 KKBARN Cc1ccc(C)c(C2=NN(c3ccccc3)[C@@]3(SC(c4ccccc4)=NN3c3ccc([N+](=O)[O-])cc3)c3ccccc32)c1 ZINC000098002721 554054551 /nfs/dbraw/zinc/05/45/51/554054551.db2.gz XYVIVOCDTMZBEJ-DHUJRADRSA-N 0 0 581.701 8.210 50 5 KKBARN COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2OC2CCCCC2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000098003560 554055095 /nfs/dbraw/zinc/05/50/95/554055095.db2.gz INMWJESABPXYQT-UHFFFAOYSA-N 0 0 598.496 8.397 50 5 KKBARN Cc1ccc([C@@H]2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C(C)C)cc1 ZINC000035706981 554064737 /nfs/dbraw/zinc/06/47/37/554064737.db2.gz NXSWSONRZYJHPZ-SSEXGKCCSA-N 0 0 522.605 5.989 50 5 KKBARN Cc1cccc(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)c1 ZINC000035727645 554068800 /nfs/dbraw/zinc/06/88/00/554068800.db2.gz PVKRZYMXSNQPPY-NDEPHWFRSA-N 0 0 502.574 6.470 50 5 KKBARN O=[N+]([O-])c1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000098009894 554072170 /nfs/dbraw/zinc/07/21/70/554072170.db2.gz XRVTXSUNNOVKRI-UHFFFAOYSA-N 0 0 571.634 5.222 50 5 KKBARN COCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000098009928 554072587 /nfs/dbraw/zinc/07/25/87/554072587.db2.gz ZNZZOJUGZSHPCK-UHFFFAOYSA-N 0 0 527.459 5.139 50 5 KKBARN CCOCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000098009947 554072601 /nfs/dbraw/zinc/07/26/01/554072601.db2.gz REYXHBGSBPZTML-UHFFFAOYSA-N 0 0 542.379 5.817 50 5 KKBARN COc1ccc(CCOc2nc(-c3ccc(OC)cc3)n(-c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3)n2)cc1 ZINC000098009923 554072705 /nfs/dbraw/zinc/07/27/05/554072705.db2.gz ROZFZXWUUOXJQO-UHFFFAOYSA-N 0 0 565.586 5.734 50 5 KKBARN COc1ccc(-n2c(SCc3ccc(C(=O)NCc4ccc(F)cc4)cc3)nnc2-c2ccccc2[N+](=O)[O-])cc1 ZINC000098010712 554073796 /nfs/dbraw/zinc/07/37/96/554073796.db2.gz UTAOJFFOTZZWSH-UHFFFAOYSA-N 0 0 569.618 6.213 50 5 KKBARN CCN1CCN(C(=O)c2ccc(CSc3nnc(-c4ccccc4[N+](=O)[O-])n3-c3ccc(C)cc3)cc2)CC1 ZINC000098010716 554073834 /nfs/dbraw/zinc/07/38/34/554073834.db2.gz BTSBAIHXHMBXEQ-UHFFFAOYSA-N 0 0 542.665 5.221 50 5 KKBARN Cc1cn2c(CN3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)c(-c3ccc([N+](=O)[O-])cc3)nc2s1 ZINC000098010746 554074088 /nfs/dbraw/zinc/07/40/88/554074088.db2.gz DYWLFPMNCYUPFV-UHFFFAOYSA-N 0 0 529.544 5.256 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCc1csc2nc(-c3ccc(Cl)cc3)cn12)Cc1ccccc1 ZINC000035838713 554080104 /nfs/dbraw/zinc/08/01/04/554080104.db2.gz ZLMBJLIFQOCJSQ-UHFFFAOYSA-N 0 0 517.010 6.510 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2nc(C3CC3)nc3sc4c(c32)CCCCC4)CC1 ZINC000035892178 554090935 /nfs/dbraw/zinc/09/09/35/554090935.db2.gz VCBATDHVLSVEKR-UHFFFAOYSA-N 0 0 512.035 5.362 50 5 KKBARN CCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(OC)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000098016629 554102725 /nfs/dbraw/zinc/10/27/25/554102725.db2.gz PRPQEYAEGGZIOY-UHFFFAOYSA-N 0 0 555.635 5.954 50 5 KKBARN CC[C@H](C)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000098016867 554104243 /nfs/dbraw/zinc/10/42/43/554104243.db2.gz YGCAHACUEKKDIU-ZDUSSCGKSA-N 0 0 522.414 5.690 50 5 KKBARN Cc1ccccc1CSc1nnc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1-c1cc(Cl)ccc1Cl ZINC000098017309 554107448 /nfs/dbraw/zinc/10/74/48/554107448.db2.gz LLQNRZMYGMFVFS-UHFFFAOYSA-N 0 0 562.866 6.666 50 5 KKBARN COc1ccc(CCN(Cc2ccco2)C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)(C)C)cc1OC ZINC000098019613 554113487 /nfs/dbraw/zinc/11/34/87/554113487.db2.gz IMGKMSGLIZORBF-UHFFFAOYSA-N 0 0 558.031 5.371 50 5 KKBARN Cc1ccc(CN(Cc2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)Cc2ccc(F)cc2)cc1 ZINC000098019601 554113546 /nfs/dbraw/zinc/11/35/46/554113546.db2.gz ZUUYUQWOOPMTFZ-UHFFFAOYSA-N 0 0 559.667 5.664 50 5 KKBARN Cc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c(=O)c2c1 ZINC000098019912 554115357 /nfs/dbraw/zinc/11/53/57/554115357.db2.gz RJBYKVBFJAEFPN-XMMPIXPASA-N 0 0 640.114 5.062 50 5 KKBARN COc1ccc(CCNC(=O)C[C@@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccccc2)cc1OC ZINC000098021400 554118689 /nfs/dbraw/zinc/11/86/89/554118689.db2.gz SHYQMMIACPLUFQ-MUUNZHRXSA-N 0 0 563.654 6.496 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCCCN1CCOCC1 ZINC000098021422 554118696 /nfs/dbraw/zinc/11/86/96/554118696.db2.gz WSVMNXUWVFGODN-HHHXNRCGSA-N 0 0 544.627 5.097 50 5 KKBARN O=C(c1ccc2c(c1)C(=O)N(c1ccc(-c3nc4cc5ccccc5cc4[nH]3)cc1)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000098023319 554120900 /nfs/dbraw/zinc/12/09/00/554120900.db2.gz ZGGGVRWBQFLYBL-UHFFFAOYSA-N 0 0 538.519 6.323 50 5 KKBARN Cc1ccc([C@H](CC(=O)NCc2ccncc2)c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1 ZINC000036000435 554127869 /nfs/dbraw/zinc/12/78/69/554127869.db2.gz CEQPTOGYXVYZLW-MHZLTWQESA-N 0 0 504.590 6.140 50 5 KKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc4ccccc4c3)cc21 ZINC000098045664 554133258 /nfs/dbraw/zinc/13/32/58/554133258.db2.gz XOUZMRJNVPUDEU-UHFFFAOYSA-N 0 0 528.542 6.041 50 5 KKBARN Cc1cc([N+](=O)[O-])nn1[C@@H](C)c1nc2c3sc4nc(C(F)(F)F)cc(-c5ccco5)c4c3ncn2n1 ZINC000098046263 554137361 /nfs/dbraw/zinc/13/73/61/554137361.db2.gz KYOKUGUZAUCTOR-JTQLQIEISA-N 0 0 514.449 5.188 50 5 KKBARN Cc1c(C(=O)Nc2ccccc2C(F)(F)F)sc2nc(SCc3cccc([N+](=O)[O-])c3)n(CCc3ccccc3)c(=O)c12 ZINC000098049131 554163245 /nfs/dbraw/zinc/16/32/45/554163245.db2.gz QWDISKWKWGCTRF-UHFFFAOYSA-N 0 0 624.666 7.481 50 5 KKBARN CCCCOc1ccc([C@H]2[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000098050058 554171637 /nfs/dbraw/zinc/17/16/37/554171637.db2.gz HUVNXLBAVAQCIH-BJKOFHAPSA-N 0 0 564.392 5.289 50 5 KKBARN COc1ccc(Br)cc1[C@H]1[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Cl)cc1C ZINC000098050078 554171742 /nfs/dbraw/zinc/17/17/42/554171742.db2.gz FRHOXTYGBAFIBA-FCHUYYIVSA-N 0 0 570.783 5.080 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 ZINC000098050620 554175520 /nfs/dbraw/zinc/17/55/20/554175520.db2.gz CMWXXCSNXOHUCL-UHFFFAOYSA-N 0 0 677.231 7.893 50 5 KKBARN O=c1c2ccc3c4ccc5c6nc7ccccc7n6c(=O)c6ccc(c7ccc(c8nc9ccccc9n81)c2c73)c4c56 ZINC000100022583 554182211 /nfs/dbraw/zinc/18/22/11/554182211.db2.gz CNXXSKARMYGQBG-UHFFFAOYSA-N 0 0 536.550 7.241 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2c[nH]c3ccccc23)n1-c1ccc([N+](=O)[O-])cc1 ZINC000100023407 554182785 /nfs/dbraw/zinc/18/27/85/554182785.db2.gz BICQGBYRBRKZLV-LFYBBSHMSA-N 0 0 534.313 5.550 50 5 KKBARN Cc1ccc(-n2c(=O)c3cc(I)ccc3nc2/C=C/c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000100026134 554183596 /nfs/dbraw/zinc/18/35/96/554183596.db2.gz JSAMDYUEYVDJBT-WUXMJOGZSA-N 0 0 523.330 5.686 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1-n1c(=O)c2cc(I)ccc2nc1/C=C/c1cccc([N+](=O)[O-])c1 ZINC000100026495 554183846 /nfs/dbraw/zinc/18/38/46/554183846.db2.gz BFIHKZPSMKJKJR-UXBLZVDNSA-N 0 0 554.300 5.286 50 5 KKBARN c1cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccncc1)c1ccc(n1)c(-c1ccccc1)c1ccc([nH]1)c2-c1ccncc1 ZINC000100041495 554192590 /nfs/dbraw/zinc/19/25/90/554192590.db2.gz NDWPFDCJQAQASM-UHFFFAOYSA-N 0 0 616.728 10.328 50 5 KKBARN O=C(C[C@H](c1ccccc1)[C@H](C(=O)c1ccccc1)[C@H](Nc1ccccc1[N+](=O)[O-])c1ccccc1)c1ccccc1 ZINC000100053292 554195391 /nfs/dbraw/zinc/19/53/91/554195391.db2.gz QFFRUDKBZNZJIJ-JHOVWCEZSA-N 0 0 554.646 8.304 50 5 KKBARN CCCc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3)C[C@@H]2C)cc1 ZINC000100112664 554222214 /nfs/dbraw/zinc/22/22/14/554222214.db2.gz OIAHKRFFTUUJSB-MWMGDWSCSA-N 0 0 559.666 7.774 50 5 KKBARN C[C@@H]1C[C@@H](N(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)c2ccccc2)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000100112871 554222218 /nfs/dbraw/zinc/22/22/18/554222218.db2.gz LWLXBSZSSOASIX-KWMCUTETSA-N 0 0 605.434 7.637 50 5 KKBARN C[C@H]1C[C@@H](N(C(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000100131363 554225786 /nfs/dbraw/zinc/22/57/86/554225786.db2.gz NHSJVHMTUNJUEZ-XDBZFTIUSA-N 0 0 605.434 7.637 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccccc3Br)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100136178 554227032 /nfs/dbraw/zinc/22/70/32/554227032.db2.gz ZQHCNAHTYQMQTP-HWWKNPRSSA-N 0 0 567.528 6.337 50 5 KKBARN Cc1cccc(N2C(=O)/C(=C\c3ccc(Br)s3)S(=O)(=O)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000100145076 554230405 /nfs/dbraw/zinc/23/04/05/554230405.db2.gz LKSMAXAUZBUQJN-QFTJCQGQSA-N 0 0 519.398 5.229 50 5 KKBARN O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000100167297 554237383 /nfs/dbraw/zinc/23/73/83/554237383.db2.gz JLDCHQUOZDZCHR-UHFFFAOYSA-N 0 0 534.060 5.813 50 5 KKBARN COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1OC ZINC000100167828 554237723 /nfs/dbraw/zinc/23/77/23/554237723.db2.gz VMTLPYHAJNLHCZ-ODAWRTACSA-N 0 0 584.739 5.140 50 5 KKBARN CC[C@H](C)NC(=O)c1ccc(CSc2nnc(-c3ccccc3[N+](=O)[O-])n2Cc2ccccc2)cc1 ZINC000037398161 554240529 /nfs/dbraw/zinc/24/05/29/554240529.db2.gz AXQFYPMQKFYJQS-IBGZPJMESA-N 0 0 501.612 5.722 50 5 KKBARN CCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C\c1ccccc1O ZINC000100177503 554240902 /nfs/dbraw/zinc/24/09/02/554240902.db2.gz FGBQIHPDXYNZHO-MFOYZWKCSA-N 0 0 505.439 5.643 50 5 KKBARN O=C(N1C=CN(c2ccccc2[N+](=O)[O-])[C@H]1c1nccn1-c1ccccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100217919 554251209 /nfs/dbraw/zinc/25/12/09/554251209.db2.gz UQXRZNAFGOMWLV-OVTYMREPSA-N 0 0 540.580 5.724 50 5 KKBARN CC(C)(C)[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4ccccc4[N+](=O)[O-])n(-c4ccccc4)c(=O)c23)C1 ZINC000100284243 554277826 /nfs/dbraw/zinc/27/78/26/554277826.db2.gz UMGIJBADTVVQPS-QGZVFWFLSA-N 0 0 548.690 6.237 50 5 KKBARN COc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000100339559 554324636 /nfs/dbraw/zinc/32/46/36/554324636.db2.gz ICHKXUVZIURLRE-LSHDLFTRSA-N 0 0 582.915 7.444 50 5 KKBARN O=C1S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C(=O)N1Cc1c(F)cccc1Cl ZINC000100341231 554325705 /nfs/dbraw/zinc/32/57/05/554325705.db2.gz YFXKAAVRDQGJFM-UFFVCSGVSA-N 0 0 529.889 6.324 50 5 KKBARN CCOc1ccc(-n2c3nc(SCC(=O)NC4CCCCC4)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000050861846 554328165 /nfs/dbraw/zinc/32/81/65/554328165.db2.gz RPCBDNHEMYGDNP-UHFFFAOYSA-N 0 0 549.747 6.557 50 5 KKBARN CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2cccc(C(F)(F)F)c2)c1C ZINC000051103578 554329073 /nfs/dbraw/zinc/32/90/73/554329073.db2.gz LQZGYCOTOZGDFX-UHFFFAOYSA-N 0 0 546.527 6.049 50 5 KKBARN COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000100343322 554329360 /nfs/dbraw/zinc/32/93/60/554329360.db2.gz HOHXSJGQTOLNLX-AWQFTUOYSA-N 0 0 515.906 5.820 50 5 KKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1 ZINC000100360409 554342937 /nfs/dbraw/zinc/34/29/37/554342937.db2.gz NZDFEXVYKSHRGY-ZMOGYAJESA-N 0 0 568.007 5.901 50 5 KKBARN O=C(c1cccc(F)c1)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)c2)CC1 ZINC000100375695 554359912 /nfs/dbraw/zinc/35/99/12/554359912.db2.gz XLYXHBKZPSEJEY-UHFFFAOYSA-N 0 0 584.007 5.716 50 5 KKBARN Cc1ccc2nc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)cc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2c1 ZINC000100396332 554370295 /nfs/dbraw/zinc/37/02/95/554370295.db2.gz MFTXSSORWGHAPC-UHFFFAOYSA-N 0 0 585.572 6.267 50 5 KKBARN CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000100405022 554373179 /nfs/dbraw/zinc/37/31/79/554373179.db2.gz XXGHJIIQHOVEEM-UHFFFAOYSA-N 0 0 568.586 5.246 50 5 KKBARN CCc1ccc(C2=NN(c3ccccc3)[C@@]3(SC(C(=O)c4ccccc4)=NN3c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000059092610 554377594 /nfs/dbraw/zinc/37/75/94/554377594.db2.gz WVZWHAUCQAUVNI-BHVANESWSA-N 0 0 609.711 7.990 50 5 KKBARN CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)OC)c(CCC(=O)OC)c4C)c(C)c3CC ZINC000100425484 554386598 /nfs/dbraw/zinc/38/65/98/554386598.db2.gz 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/nfs/dbraw/zinc/42/05/94/554420594.db2.gz PZZNZZRXCKGEBC-JAIQZWGSSA-N 0 0 560.788 5.438 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Br)c(C)c1 ZINC000100567498 554420630 /nfs/dbraw/zinc/42/06/30/554420630.db2.gz JDVJXORHHNFKJK-MTJSOVHGSA-N 0 0 589.240 5.846 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Br)c(C)c1 ZINC000100569522 554421234 /nfs/dbraw/zinc/42/12/34/554421234.db2.gz LQKBTYLTSJJDQS-MTJSOVHGSA-N 0 0 589.240 5.846 50 5 KKBARN Cc1ccc(N2C(=O)[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2cccc(Br)c2)cc1Cl ZINC000100585915 554426660 /nfs/dbraw/zinc/42/66/60/554426660.db2.gz OFSBZXROHXGSFB-RTWAWAEBSA-N 0 0 540.757 5.072 50 5 KKBARN COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)sc3c2)cc1OC ZINC000059768601 554428460 /nfs/dbraw/zinc/42/84/60/554428460.db2.gz LGHHQIAWLFGBLI-UHFFFAOYSA-N 0 0 524.580 5.205 50 5 KKBARN COc1ccc(CCNc2cc(N3CCN(C(=O)c4cc(Cl)c(OC)c(Cl)c4)CC3)ccc2[N+](=O)[O-])cc1OC ZINC000059819394 554431347 /nfs/dbraw/zinc/43/13/47/554431347.db2.gz OYIZQWFORDXPSH-UHFFFAOYSA-N 0 0 589.476 5.544 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccccc1 ZINC000100649082 554436766 /nfs/dbraw/zinc/43/67/66/554436766.db2.gz AJHYNYZFVDQWFL-JQTKYWOZSA-N 0 0 612.063 5.757 50 5 KKBARN CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C(C(=O)OC(C)C)=C(C)N1 ZINC000100692977 554450170 /nfs/dbraw/zinc/45/01/70/554450170.db2.gz MLFRWRSYMBRIRY-UHFFFAOYSA-N 0 0 544.608 5.586 50 5 KKBARN Cc1cc(OC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)OCc2ccccc2)cc2oc(=O)c3ccccc3c12 ZINC000100722081 554456069 /nfs/dbraw/zinc/45/60/69/554456069.db2.gz MYOCWJQZVZUCJS-AREMUKBSSA-N 0 0 541.987 6.351 50 5 KKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)c1 ZINC000100726650 554457199 /nfs/dbraw/zinc/45/71/99/554457199.db2.gz XUBLYXQIPNKDTL-IRLDBZIGSA-N 0 0 519.182 6.906 50 5 KKBARN COc1ccc(C(=O)N/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000100736232 554461305 /nfs/dbraw/zinc/46/13/05/554461305.db2.gz QIGKSOKDUSAQBW-RGVLZGJSSA-N 0 0 545.470 5.049 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)c4ccc(C(=O)OCC(=O)c5cccc([N+](=O)[O-])c5)cc4C3=O)cc2)c1 ZINC000100744571 554463908 /nfs/dbraw/zinc/46/39/08/554463908.db2.gz NQEKOTUBMGXQSQ-UHFFFAOYSA-N 0 0 578.577 6.659 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000100816849 554477000 /nfs/dbraw/zinc/47/70/00/554477000.db2.gz WHRGULHSKWUHBR-UHFFFAOYSA-N 0 0 580.932 5.102 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1C1CCCCC1)CCC2 ZINC000100817312 554477769 /nfs/dbraw/zinc/47/77/69/554477769.db2.gz ARKCKBSXBBIZJN-KRWDZBQOSA-N 0 0 626.761 5.468 50 5 KKBARN CCc1ccc(S(=O)(=O)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc3oc(C)c(C(=O)OC)c3c2)cc1 ZINC000100821902 554481222 /nfs/dbraw/zinc/48/12/22/554481222.db2.gz VDFVNALYQNXHGC-UHFFFAOYSA-N 0 0 522.535 5.034 50 5 KKBARN CC(C)(C)c1ccc(C(=O)N2N=C(c3c(=O)[nH]c4ccc(Cl)cc4c3-c3ccccc3)C[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000100838562 554486228 /nfs/dbraw/zinc/48/62/28/554486228.db2.gz VJSVCHNNBHXECR-SSEXGKCCSA-N 0 0 605.094 8.046 50 5 KKBARN COc1cc([C@@H]2OC(c3ccc(Cl)cc3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000064819742 554517637 /nfs/dbraw/zinc/51/76/37/554517637.db2.gz PUCYBANFPCJGKV-QHCPKHFHSA-N 0 0 512.862 5.196 50 5 KKBARN Cc1ccccc1C(=O)CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)C1=O ZINC000100947352 554535528 /nfs/dbraw/zinc/53/55/28/554535528.db2.gz BMDQASUGDTWQGO-GDLZYMKVSA-N 0 0 582.016 5.771 50 5 KKBARN Cc1ccccc1C(=O)CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2cccc([N+](=O)[O-])c2C)C1=O ZINC000100947533 554535987 /nfs/dbraw/zinc/53/59/87/554535987.db2.gz RRNODGQZDXOKOO-SSEXGKCCSA-N 0 0 561.598 5.426 50 5 KKBARN CCOC(=O)C1CCN(CCCNc2cc3oc4cccc(C)c4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1 ZINC000101029028 554564645 /nfs/dbraw/zinc/56/46/45/554564645.db2.gz FMJAHIXKMCMXAC-UHFFFAOYSA-N 0 0 539.632 5.326 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1 ZINC000101070675 554574936 /nfs/dbraw/zinc/57/49/36/554574936.db2.gz YKPHKPXHCRXXMK-LJAQVGFWSA-N 0 0 598.482 6.896 50 5 KKBARN O=C(CSc1nc2ccc(Br)cc2c2nc3ccccc3n21)N1CCN(c2ccccc2)CC1 ZINC000101094777 554584006 /nfs/dbraw/zinc/58/40/06/554584006.db2.gz WNGNDNTZIMQNPE-UHFFFAOYSA-N 0 0 532.467 5.239 50 5 KKBARN CC=c1c(C)c2cc3nc(c4cc(O)c5c(C)c(cc6nc(cc1n2)c(C)c6CC)[nH]c5=4)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000101117102 554643306 /nfs/dbraw/zinc/64/33/06/554643306.db2.gz QYPDYOQKLXRZQA-AVRDEDQJSA-N 0 0 548.687 7.302 50 5 KKBARN CC(C)(C)c1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc(C(C)(C)C)c1O ZINC000101117762 554643337 /nfs/dbraw/zinc/64/33/37/554643337.db2.gz DIIJGUKJVOJOLH-SLQPCKNISA-N 0 0 543.620 5.947 50 5 KKBARN COc1ccc(N/N=c2/oc(-c3cccc(Br)c3)nn(C(=O)c3ccc([N+](=O)[O-])cc3)c2=S)cc1 ZINC000101127486 554646091 /nfs/dbraw/zinc/64/60/91/554646091.db2.gz CGXPJUSECUSNPM-YYADALCUSA-N 0 0 554.382 5.168 50 5 KKBARN Cc1nnc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccc(OC(F)(F)F)cc2)s1 ZINC000101140191 554652733 /nfs/dbraw/zinc/65/27/33/554652733.db2.gz FJWMQSDUVXARTM-UHFFFAOYSA-N 0 0 536.517 5.237 50 5 KKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)(F)F)cc1)Nc1ccc(Cl)cc1 ZINC000101140182 554652762 /nfs/dbraw/zinc/65/27/62/554652762.db2.gz RARYSQLDAQTQAD-UHFFFAOYSA-N 0 0 548.930 6.730 50 5 KKBARN CC=c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1n2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000101145420 554655857 /nfs/dbraw/zinc/65/58/57/554655857.db2.gz RYLBYBPLWNFWPG-AVRDEDQJSA-N 0 0 548.687 7.302 50 5 KKBARN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000101165849 554660991 /nfs/dbraw/zinc/66/09/91/554660991.db2.gz FNXRVTBRAAEYRE-KEZOAJOQSA-N 0 0 549.370 5.056 50 5 KKBARN O=C(c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(Cc1ccccc1)c2=O)N1CCN(c2ccccc2)CC1 ZINC000101179653 554665987 /nfs/dbraw/zinc/66/59/87/554665987.db2.gz NGIKDCHCQFJOAG-UHFFFAOYSA-N 0 0 591.693 5.608 50 5 KKBARN O=C(NC1CCCCC1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(CCc1ccccc1)c2=O ZINC000101179779 554666213 /nfs/dbraw/zinc/66/62/13/554666213.db2.gz QSYJLGGVVBIKKK-UHFFFAOYSA-N 0 0 542.661 5.902 50 5 KKBARN O=c1c2sc(=S)n(Cc3ccccc3)c2nc(SCc2cccc([N+](=O)[O-])c2)n1Cc1ccccc1 ZINC000101180241 554666909 /nfs/dbraw/zinc/66/69/09/554666909.db2.gz XPYWTRWJDDGFGT-UHFFFAOYSA-N 0 0 532.672 6.286 50 5 KKBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc(-c4ncc(-c5ccccc5)o4)cc3)nn2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101286646 554705986 /nfs/dbraw/zinc/70/59/86/554705986.db2.gz BVWFUCAVIKGOCL-MHZLTWQESA-N 0 0 594.653 6.653 50 5 KKBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn2[C@@H]1c1ccc(Br)cc1 ZINC000101288646 554706891 /nfs/dbraw/zinc/70/68/91/554706891.db2.gz JQTYERCYRLLBLK-LJQANCHMSA-N 0 0 530.404 5.093 50 5 KKBARN CC[C@H](Sc1nc2cc(OC)c(OC)cc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21)C(=O)Nc1cccc(OC)c1 ZINC000101307963 554715538 /nfs/dbraw/zinc/71/55/38/554715538.db2.gz DXHGEXUUUULZCW-DEOSSOPVSA-N 0 0 574.619 5.388 50 5 KKBARN CC[C@@H](Sc1nc2cc(OC)c(OC)cc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21)C(=O)NC1CCCCC1 ZINC000101307941 554715559 /nfs/dbraw/zinc/71/55/59/554715559.db2.gz MGYLPVPNZDACRS-HSZRJFAPSA-N 0 0 550.641 5.190 50 5 KKBARN COCCCn1c(=N)c(-c2nc(-c3cccs3)c(NC(=O)c3ccc(Cl)cc3)s2)cc2c1nc1c(C)cccn1c2=O ZINC000101337863 554734677 /nfs/dbraw/zinc/73/46/77/554734677.db2.gz AUHNAJKDFJUQGS-UHFFFAOYSA-N 0 0 617.156 6.231 50 5 KKBARN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000101344026 554736592 /nfs/dbraw/zinc/73/65/92/554736592.db2.gz NFHSKALYPBNTGN-UUZIFAJNSA-N 0 0 549.627 5.882 50 5 KKBARN CN1C(=O)/C(=C/c2cccc(Cl)c2)Sc2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc21 ZINC000101373319 554745143 /nfs/dbraw/zinc/74/51/43/554745143.db2.gz IDNWVYQUMTVJHT-XYGWBWBKSA-N 0 0 535.025 5.320 50 5 KKBARN CCN(Cc1ccccc1)C(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21 ZINC000101421245 554767132 /nfs/dbraw/zinc/76/71/32/554767132.db2.gz FVTWLANCCRFBPW-UHFFFAOYSA-N 0 0 558.620 5.011 50 5 KKBARN Cc1ccc(-c2nc3ccc(C)cc3c(C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1 ZINC000101465662 554780506 /nfs/dbraw/zinc/78/05/06/554780506.db2.gz CGIKINYLZHAZPN-UHFFFAOYSA-N 0 0 546.579 7.567 50 5 KKBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3c(-c4ccccc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn43)CC2)cc1 ZINC000101510858 554792519 /nfs/dbraw/zinc/79/25/19/554792519.db2.gz HUTJEOMVWQHIQP-UHFFFAOYSA-N 0 0 610.696 5.041 50 5 KKBARN CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)c5ccco5)CC4)n3c2)cc1 ZINC000101619965 554808392 /nfs/dbraw/zinc/80/83/92/554808392.db2.gz ABJHYJKMGKYXEO-UHFFFAOYSA-N 0 0 549.587 5.330 50 5 KKBARN CC[C@H](C)Oc1c(I)cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000101632547 554812005 /nfs/dbraw/zinc/81/20/05/554812005.db2.gz AIJBKCXITMIZMY-JFENUBAZSA-N 0 0 568.389 5.622 50 5 KKBARN O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000101637538 554813691 /nfs/dbraw/zinc/81/36/91/554813691.db2.gz RPQIEBOIGNWHLJ-WBCKFURZSA-N 0 0 601.084 5.538 50 5 KKBARN CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CNc3ccc(N4C(=O)[C@@H]5CCCC[C@@H]5C4=O)cc3[N+](=O)[O-])CCC[C@@]21C ZINC000101639095 554814069 /nfs/dbraw/zinc/81/40/69/554814069.db2.gz CSTVIYZLCZCYCM-PNKQRAKXSA-N 0 0 557.735 7.520 50 5 biogenic KKBARN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101648375 554815993 /nfs/dbraw/zinc/81/59/93/554815993.db2.gz DDISXWZZZYTVPI-GTYOFVGBSA-N 0 0 537.660 8.098 50 5 KKBARN O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CC1)N1c2ccccc2-n2cccc2[C@H]1c1cccc(Cl)c1 ZINC000101658354 554820253 /nfs/dbraw/zinc/82/02/53/554820253.db2.gz FEKOWUZPMUOZAG-MUUNZHRXSA-N 0 0 526.980 5.780 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN21 ZINC000101671330 554824661 /nfs/dbraw/zinc/82/46/61/554824661.db2.gz QOTPHVVLIPXXEX-TVNXZVQQSA-N 0 0 610.453 6.883 50 5 KKBARN CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101673266 554826994 /nfs/dbraw/zinc/82/69/94/554826994.db2.gz CBXSBQLRTDYRMY-CXNUKBDRSA-N 0 0 585.616 5.975 50 5 KKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 ZINC000101700382 554831540 /nfs/dbraw/zinc/83/15/40/554831540.db2.gz FUBTWJBDOFEPPP-MDWZMJQESA-N 0 0 523.380 6.071 50 5 KKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(NC(=O)c2ccccc2)c(Br)c1 ZINC000101823879 554841256 /nfs/dbraw/zinc/84/12/56/554841256.db2.gz DXSFXJCMYRSQDQ-NTCAYCPXSA-N 0 0 532.350 6.522 50 5 KKBARN N=c1c(-c2nc(-c3ccccc3)c(NC(=O)c3cccs3)s2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1 ZINC000101910770 554849722 /nfs/dbraw/zinc/84/97/22/554849722.db2.gz JRKOBBJHQPJZNO-UHFFFAOYSA-N 0 0 600.729 6.476 50 5 KKBARN Cc1c(C(=O)Nc2cccc(C)c2)nn(-c2cc(C)ccc2C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000101917721 554850946 /nfs/dbraw/zinc/85/09/46/554850946.db2.gz TYNBJXZABCUOPI-UHFFFAOYSA-N 0 0 577.663 5.745 50 5 KKBARN CC[C@@H](C)NC(=O)c1nn(-c2cccc(C)c2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)(C)C)c1C ZINC000102033233 554868293 /nfs/dbraw/zinc/86/82/93/554868293.db2.gz PCWXEQFXXGIZJL-QGZVFWFLSA-N 0 0 557.673 5.103 50 5 KKBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)Nc2cccc(C)c2)nn1-c1cccc(Cl)c1 ZINC000102034103 554868525 /nfs/dbraw/zinc/86/85/25/554868525.db2.gz DNMIHTCZENZJBU-GOSISDBHSA-N 0 0 598.081 6.172 50 5 KKBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)Nc2cccc(C)c2)nn1-c1ccc(F)cc1 ZINC000102034202 554868861 /nfs/dbraw/zinc/86/88/61/554868861.db2.gz GBKVKBMAHFNQJU-SFHVURJKSA-N 0 0 581.626 5.658 50 5 KKBARN O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000102099077 554880666 /nfs/dbraw/zinc/88/06/66/554880666.db2.gz LJUAMUHYLHHXHT-RYHYHUEASA-N 0 0 604.615 6.500 50 5 KKBARN O=[N+]([O-])c1ccc(Nc2ccccc2OCCOc2ccccc2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000102101610 554881871 /nfs/dbraw/zinc/88/18/71/554881871.db2.gz GIXUOVILAQUZER-UHFFFAOYSA-N 0 0 576.478 6.264 50 5 KKBARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3cccc(C)c3)cnn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102120255 554883321 /nfs/dbraw/zinc/88/33/21/554883321.db2.gz PROATIYANUBVHO-SANMLTNESA-N 0 0 538.564 5.288 50 5 KKBARN Cc1ccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccc(C)cc2C)[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000102120903 554883758 /nfs/dbraw/zinc/88/37/58/554883758.db2.gz JNKUVTBJRKWCSH-HHHXNRCGSA-N 0 0 536.592 5.896 50 5 KKBARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(F)cc3)cnn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102121058 554884036 /nfs/dbraw/zinc/88/40/36/554884036.db2.gz JZGXVNOBYHRZBK-VWLOTQADSA-N 0 0 542.527 5.119 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cnn(-c2ccc(F)cc2F)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000102131979 554885953 /nfs/dbraw/zinc/88/59/53/554885953.db2.gz PDFUGYDSPAHAMW-UHFFFAOYSA-N 0 0 557.554 5.434 50 5 KKBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3cc([N+](=O)[O-])ccc3F)cnn2-c2ccc(F)cc2F)CC1 ZINC000102131976 554886022 /nfs/dbraw/zinc/88/60/22/554886022.db2.gz HEBKMNVVRPOSHF-UHFFFAOYSA-N 0 0 545.518 5.565 50 5 KKBARN COc1ccc(-n2ncc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000102132186 554886154 /nfs/dbraw/zinc/88/61/54/554886154.db2.gz QSNASLAXIOBOLO-UHFFFAOYSA-N 0 0 539.564 5.295 50 5 KKBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3ccc(Cl)cc3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000102132360 554886418 /nfs/dbraw/zinc/88/64/18/554886418.db2.gz DKFRIKQXLYIZMH-UHFFFAOYSA-N 0 0 540.020 5.478 50 5 KKBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3cccc(Cl)c3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000102132434 554886616 /nfs/dbraw/zinc/88/66/16/554886616.db2.gz OJTQUIPUYRGUNJ-UHFFFAOYSA-N 0 0 540.020 5.478 50 5 KKBARN Cc1ccc(-n2ncc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1 ZINC000102133206 554887318 /nfs/dbraw/zinc/88/73/18/554887318.db2.gz JFJQZPYJDCLIJB-UHFFFAOYSA-N 0 0 537.592 5.903 50 5 KKBARN Cc1ccc(-n2ncc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1 ZINC000102133259 554887547 /nfs/dbraw/zinc/88/75/47/554887547.db2.gz YSORQYXEVQWQSC-UHFFFAOYSA-N 0 0 588.709 5.474 50 5 KKBARN COc1ccc([C@@H]2OC(c3cccc(Br)c3)=NN2C(C)=O)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000102182456 554893793 /nfs/dbraw/zinc/89/37/93/554893793.db2.gz DXWQAOVKPVSUFD-VWLOTQADSA-N 0 0 540.370 5.492 50 5 KKBARN CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191106 554894339 /nfs/dbraw/zinc/89/43/39/554894339.db2.gz NOYOEFCLXORAPK-JVNOLKNPSA-N 0 0 597.671 6.649 50 5 KKBARN Cc1nn(-c2ccccc2)c2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3nc4ccccc4[nH]3)c(-c3ccc(N(C)C)cc3)c12 ZINC000102202282 554895539 /nfs/dbraw/zinc/89/55/39/554895539.db2.gz CCRPQZPCLOQSRP-UHFFFAOYSA-N 0 0 565.637 7.580 50 5 KKBARN CC(C)Oc1ccc(CSc2nnc3c4c5c(sc4n4c(SCc6ccc(OC(C)C)cc6)nnc4n23)CCCC5)cc1 ZINC000102376359 554918120 /nfs/dbraw/zinc/91/81/20/554918120.db2.gz OUCKVEHDPJAOJL-UHFFFAOYSA-N 0 0 630.865 8.025 50 5 KKBARN CCCCOc1cc2nc3c4cc(Br)cc(Br)c4n(CCC(C)C)c3nc2cc1OCCCC ZINC000102410831 554923529 /nfs/dbraw/zinc/92/35/29/554923529.db2.gz ZIXZYHZEPUDMSQ-UHFFFAOYSA-N 0 0 591.388 8.667 50 5 KKBARN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(CCc3ccccc3)c2NC(=O)/C=C\c2cccc([N+](=O)[O-])c2)cc1 ZINC000102411584 554923588 /nfs/dbraw/zinc/92/35/88/554923588.db2.gz YRAWSVOCISSXFZ-MNDPQUGUSA-N 0 0 617.687 6.529 50 5 KKBARN CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)c1ccccc1C(c1ccc(C(C)(C)C)cc1)=NN2c1ccccc1 ZINC000102421936 554925373 /nfs/dbraw/zinc/92/53/73/554925373.db2.gz SALAEKHCSHNDJE-UMSFTDKQSA-N 0 0 605.720 7.405 50 5 KKBARN O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCC/C4=C/c4ccc(OC(F)F)cc4)[C@@H](c4ccc(OC(F)F)cc4)N23)c1 ZINC000102424343 554925546 /nfs/dbraw/zinc/92/55/46/554925546.db2.gz YIUGADJIEZPSNK-USPYDQLOSA-N 0 0 609.601 8.777 50 5 KKBARN CCOc1cc(-c2nc3c([nH]2)c2cc(I)ccc2c2ccc(I)cc32)ccc1O ZINC000102441171 554929416 /nfs/dbraw/zinc/92/94/16/554929416.db2.gz WHYHIKNDPDAZTR-UHFFFAOYSA-N 0 0 606.201 6.850 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3N=C(Nc3ccc(F)c(Cl)c3)C1=N2 ZINC000102444065 554930313 /nfs/dbraw/zinc/93/03/13/554930313.db2.gz JPTHRKBBYWYOFR-MUUNZHRXSA-N 0 0 578.007 7.677 50 5 KKBARN CCOC(=O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(I)cc3c2=O)cc1 ZINC000102456892 554934635 /nfs/dbraw/zinc/93/46/35/554934635.db2.gz DNPAJNDTYJWXSC-AWNIVKPZSA-N 0 0 567.339 5.246 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1cccc([N+](=O)[O-])c1 ZINC000102462806 554935311 /nfs/dbraw/zinc/93/53/11/554935311.db2.gz DDXNHUJERLTZQG-RUDMXATFSA-N 0 0 590.171 5.537 50 5 KKBARN CCc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000102470325 554936324 /nfs/dbraw/zinc/93/63/24/554936324.db2.gz VMKJLVQYUNTIAR-KPKJPENVSA-N 0 0 557.775 6.285 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN21 ZINC000102477091 554936859 /nfs/dbraw/zinc/93/68/59/554936859.db2.gz YPPHDLHIAYXVKH-TVNXZVQQSA-N 0 0 576.008 6.230 50 5 KKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000102485830 554938290 /nfs/dbraw/zinc/93/82/90/554938290.db2.gz LYSZPNSRNSPJSA-YTTGMZPUSA-N 0 0 547.611 7.890 50 5 KKBARN Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000102555867 554964349 /nfs/dbraw/zinc/96/43/49/554964349.db2.gz UBLRONAYKDNJFH-WFPUBZAHSA-N 0 0 555.590 5.759 50 5 KKBARN Cc1ccc(N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@@H]2C[C@@H](C)N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3cc(C)ccc32)cc1 ZINC000102599702 554977706 /nfs/dbraw/zinc/97/77/06/554977706.db2.gz GPINBUBEJZOIEY-RHTDYXTPSA-N 0 0 616.674 7.746 50 5 KKBARN CC(C)CC(=O)N[C@H](Oc1ccc2oc(=O)sc2c1-c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000102619032 554985807 /nfs/dbraw/zinc/98/58/07/554985807.db2.gz CYNHBZFRAGTGLJ-GOSISDBHSA-N 0 0 519.790 5.667 50 5 KKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000102643657 554991237 /nfs/dbraw/zinc/99/12/37/554991237.db2.gz WRPCOLHQYDGRIH-JGCGQSQUSA-N 0 0 547.611 7.890 50 5 KKBARN CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000102652296 554996600 /nfs/dbraw/zinc/99/66/00/554996600.db2.gz QZCLECMXDQFQAD-VWLOTQADSA-N 0 0 615.634 5.845 50 5 KKBARN O=C(NC1CCCC1)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(CCc1ccccc1)c2=O ZINC000102667392 555001938 /nfs/dbraw/zinc/00/19/38/555001938.db2.gz UHWJQTTXBZRJCH-UHFFFAOYSA-N 0 0 528.634 5.512 50 5 KKBARN CCCCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000102707922 555015585 /nfs/dbraw/zinc/01/55/85/555015585.db2.gz WNUSWKUQRMNRRP-KWXIBIRDSA-N 0 0 515.566 5.605 50 5 KKBARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OC(=O)c4ccccc4)cc3)[C@H]2C1=O ZINC000102743373 555033878 /nfs/dbraw/zinc/03/38/78/555033878.db2.gz WUEIGWUXFIVMAO-OZNIXHKMSA-N 0 0 549.539 5.174 50 5 KKBARN CC[C@@H](Sc1nc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2c2nc3ccccc3n21)C(=O)NCCCOC ZINC000102744580 555035772 /nfs/dbraw/zinc/03/57/72/555035772.db2.gz RQRODDWDZQJUQB-GDLZYMKVSA-N 0 0 615.756 5.049 50 5 KKBARN Cc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2cccc(Cl)c2)cc1[N+](=O)[O-] ZINC000102747976 555041910 /nfs/dbraw/zinc/04/19/10/555041910.db2.gz KHCLPDPJBYQQOU-UHFFFAOYSA-N 0 0 577.066 5.139 50 5 KKBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccc([N+](=O)[O-])cc4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000102754530 555046242 /nfs/dbraw/zinc/04/62/42/555046242.db2.gz WHORAWYKUZATPJ-UPRLRBBYSA-N 0 0 549.539 5.174 50 5 KKBARN CCOc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 ZINC000102762980 555053292 /nfs/dbraw/zinc/05/32/92/555053292.db2.gz YAXQSZGROMJYRA-RJGXRXQPSA-N 0 0 528.348 5.351 50 5 KKBARN O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)Nc1nc2ccc(Cl)cc2s1 ZINC000102769025 555056673 /nfs/dbraw/zinc/05/66/73/555056673.db2.gz NVANRQZBJFZDKP-UHFFFAOYSA-N 0 0 531.022 5.299 50 5 KKBARN O=C(c1ccc(Br)cc1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102783735 555066891 /nfs/dbraw/zinc/06/68/91/555066891.db2.gz FZQIRBYDDAMJJN-DZMUVZMFSA-N 0 0 561.392 6.702 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O ZINC000102791334 555068974 /nfs/dbraw/zinc/06/89/74/555068974.db2.gz PSWZIJBDHSWBSB-LHEWISCISA-N 0 0 566.422 6.481 50 5 KKBARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102794828 555071268 /nfs/dbraw/zinc/07/12/68/555071268.db2.gz LTBUDRMEDWGJDI-KEEVHDRGSA-N 0 0 527.577 6.572 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(F)cc1)N1c3ccccc3N=C(Nc3ccc(Cl)c([N+](=O)[O-])c3)C1=N2 ZINC000102872215 555102728 /nfs/dbraw/zinc/10/27/28/555102728.db2.gz LBYOKNOJMLZRKX-MUUNZHRXSA-N 0 0 578.007 7.677 50 5 KKBARN CCOc1ccc(/C=C2\CCCC3=C2N=c2s/c(=C/c4ccccc4[N+](=O)[O-])c(=O)n2[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000102901930 555140476 /nfs/dbraw/zinc/14/04/76/555140476.db2.gz BICSXDIWIPSCKD-CJFQQIECSA-N 0 0 593.705 6.188 50 5 KKBARN CN1CCN(c2ccc(C(=O)N3N=C4/C(=C/c5ccc(F)cc5)CCC[C@H]4[C@H]3c3ccc(F)cc3)cc2[N+](=O)[O-])CC1 ZINC000102928612 555154179 /nfs/dbraw/zinc/15/41/79/555154179.db2.gz KNKXBQHWWCJXGZ-UPUYHUEHSA-N 0 0 571.628 6.062 50 5 KKBARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102930626 555157362 /nfs/dbraw/zinc/15/73/62/555157362.db2.gz WGUZESRLKNRDEF-GZGVDWRWSA-N 0 0 565.714 9.023 50 5 KKBARN C[C@@H](c1ccccc1)n1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NC(=O)/C=C\c1cccc([N+](=O)[O-])c1 ZINC000102932030 555159728 /nfs/dbraw/zinc/15/97/28/555159728.db2.gz FHRWEQUSBUPGBF-SQJPUDIVSA-N 0 0 603.660 6.587 50 5 KKBARN O=C1N(c2cccc(C(F)(F)F)c2)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@]2(C[N+](=O)[O-])CCCCCN12 ZINC000102935552 555162928 /nfs/dbraw/zinc/16/29/28/555162928.db2.gz LFVJTUDKUUSIBY-OAQYLSRUSA-N 0 0 530.425 6.140 50 5 KKBARN CCCn1nc2ccccc2c1[P@](=Nc1cc([N+](=O)[O-])ccc1C)(Oc1ccc(Br)cc1)C(C)(C)C ZINC000102940770 555169567 /nfs/dbraw/zinc/16/95/67/555169567.db2.gz RVDBKKHTRIPIMW-BHVANESWSA-N 0 0 569.440 8.376 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C)C(c1ccccc1)=N2 ZINC000102940956 555169855 /nfs/dbraw/zinc/16/98/55/555169855.db2.gz FEIKEYSLCAVETK-KDXMTYKHSA-N 0 0 541.552 5.433 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C)C(c1ccccc1)=N2 ZINC000102940953 555169872 /nfs/dbraw/zinc/16/98/72/555169872.db2.gz FEIKEYSLCAVETK-LDLOPFEMSA-N 0 0 541.552 5.433 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2 ZINC000102940947 555169896 /nfs/dbraw/zinc/16/98/96/555169896.db2.gz YLYGPRGXERVGBN-FAIXQHPJSA-N 0 0 559.542 5.572 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000102945186 555171638 /nfs/dbraw/zinc/17/16/38/555171638.db2.gz YQEPKIXEDFJJBV-UHFFFAOYSA-N 0 0 571.634 5.222 50 5 KKBARN CCCC[C@@H](CC)C(=O)N[C@H](Cc1ccccc1)c1nnc(SCc2cccc(C)c2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000102974068 555183857 /nfs/dbraw/zinc/18/38/57/555183857.db2.gz UITLUBYIFXKYAN-GGXMVOPNSA-N 0 0 571.747 7.393 50 5 KKBARN CCOc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(CC)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000102974105 555184022 /nfs/dbraw/zinc/18/40/22/555184022.db2.gz PWBCNOWNLUBNBZ-VDKIKQQVSA-N 0 0 582.407 5.075 50 5 KKBARN C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000102975664 555185984 /nfs/dbraw/zinc/18/59/84/555185984.db2.gz SHVWJUDABUOHMI-NSHDSACASA-N 0 0 607.255 6.193 50 5 KKBARN C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000102984353 555190159 /nfs/dbraw/zinc/19/01/59/555190159.db2.gz IMOMKDBDUCTPGI-MRXNPFEDSA-N 0 0 570.502 7.566 50 5 KKBARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2-c2ccccc2)c1 ZINC000102996980 555196715 /nfs/dbraw/zinc/19/67/15/555196715.db2.gz MJCPNTPDAKJOQM-UHFFFAOYSA-N 0 0 601.110 5.257 50 5 KKBARN Cc1cc(=O)oc2cc(Oc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[N+](=O)[O-])ccc12 ZINC000103005744 555203813 /nfs/dbraw/zinc/20/38/13/555203813.db2.gz IVUFLDFORKHHBW-UHFFFAOYSA-N 0 0 520.441 5.622 50 5 KKBARN COc1ccc([C@@H](CNc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c2c[nH]c3ccccc32)cc1 ZINC000103006419 555204122 /nfs/dbraw/zinc/20/41/22/555204122.db2.gz ZYMBQJNTZYAVIU-XMMPIXPASA-N 0 0 534.638 5.503 50 5 KKBARN COc1ccc(N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000103032507 555220140 /nfs/dbraw/zinc/22/01/40/555220140.db2.gz CHWZMDOEROPJJY-UHFFFAOYSA-N 0 0 568.833 5.162 50 5 KKBARN Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000103039820 555224522 /nfs/dbraw/zinc/22/45/22/555224522.db2.gz PUWCKFUAJCOVMV-UHFFFAOYSA-N 0 0 548.665 5.055 50 5 KKBARN CCS(=O)(=O)c1ccc2oc(-c3cc([N+](=O)[O-])ccc3OS(=O)(=O)c3ccc(Cl)cc3Cl)nc2c1 ZINC000103059798 555240367 /nfs/dbraw/zinc/24/03/67/555240367.db2.gz SAGCAPWJAYHCAN-UHFFFAOYSA-N 0 0 557.389 5.271 50 5 KKBARN CCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103060464 555241652 /nfs/dbraw/zinc/24/16/52/555241652.db2.gz ICZJZIATRJSWEA-MRXMROIASA-N 0 0 611.698 7.184 50 5 KKBARN Cc1cccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000103065716 555246109 /nfs/dbraw/zinc/24/61/09/555246109.db2.gz WBFWMVYYMPJLGB-UHFFFAOYSA-N 0 0 549.606 5.982 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)[C@@H]5CCC[C@H](OC)C5)CC4)n3c2)c1 ZINC000103065695 555246121 /nfs/dbraw/zinc/24/61/21/555246121.db2.gz AROCCGPCSRWWPY-UHSQPCAPSA-N 0 0 597.716 5.825 50 5 KKBARN CCCCc1nc2onc(-c3ccc4ccccc4c3)c2c(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1 ZINC000103066033 555246509 /nfs/dbraw/zinc/24/65/09/555246509.db2.gz WJYUHNMSAQQBLC-UHFFFAOYSA-N 0 0 536.592 5.651 50 5 KKBARN O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)O[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 ZINC000103066988 555247186 /nfs/dbraw/zinc/24/71/86/555247186.db2.gz LMDCRSNBMCIIKB-QFIPXVFZSA-N 0 0 575.883 5.176 50 5 KKBARN COc1ccc(OC)c(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000103078711 555257434 /nfs/dbraw/zinc/25/74/34/555257434.db2.gz IUKWMCPGZDCDEB-UHFFFAOYSA-N 0 0 560.510 5.061 50 5 KKBARN CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)nnc2-c2c[nH]c3ccccc32)cc1 ZINC000103080701 555259480 /nfs/dbraw/zinc/25/94/80/555259480.db2.gz DPCBTNWLAHYHDD-UHFFFAOYSA-N 0 0 549.012 6.107 50 5 KKBARN COc1ccccc1-n1c(=O)c2c(nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)sc1c2CCCC1 ZINC000103082833 555261697 /nfs/dbraw/zinc/26/16/97/555261697.db2.gz BADHWUFKHDNTCO-UHFFFAOYSA-N 0 0 590.605 5.992 50 5 KKBARN Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1c2ccccc2nc2c1CCCC2=Cc1cccc([N+](=O)[O-])c1 ZINC000103083544 555262427 /nfs/dbraw/zinc/26/24/27/555262427.db2.gz CYFWYBBMERRGAZ-RWVGPTSPSA-N 0 0 545.595 7.238 50 5 KKBARN O=C(OCc1nnc(-c2ccccc2)o1)c1c2ccccc2nc2c1CCC/C2=C/c1cccc([N+](=O)[O-])c1 ZINC000103083658 555262628 /nfs/dbraw/zinc/26/26/28/555262628.db2.gz SVIITUVOBZKRKZ-PGMHBOJBSA-N 0 0 518.529 6.427 50 5 KKBARN Cc1ccc2c(COC(=O)c3c4ccccc4nc4c3CCC/C4=C\c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1C ZINC000103083602 555262656 /nfs/dbraw/zinc/26/26/56/555262656.db2.gz QDQCUWHDZIAMLK-PXLXIMEGSA-N 0 0 546.579 7.100 50 5 KKBARN Cc1ccc(NC(=O)[C@@H](OC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc32)c2ccccc2)c([N+](=O)[O-])c1 ZINC000103083965 555262803 /nfs/dbraw/zinc/26/28/03/555262803.db2.gz WKFVVCWZPQNAGV-MHZLTWQESA-N 0 0 558.015 7.370 50 5 KKBARN O=C(c1ccccc1F)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103087334 555265797 /nfs/dbraw/zinc/26/57/97/555265797.db2.gz DZHVMKIFMLDQLG-UHFFFAOYSA-N 0 0 535.579 5.674 50 5 KKBARN COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2CN2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 ZINC000103087325 555265802 /nfs/dbraw/zinc/26/58/02/555265802.db2.gz MRYFNKRAOBLCGR-UHFFFAOYSA-N 0 0 561.642 5.852 50 5 KKBARN O=C(COc1ccc(Cl)cc1)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103087318 555265903 /nfs/dbraw/zinc/26/59/03/555265903.db2.gz DMJYVPHHVQKDHE-UHFFFAOYSA-N 0 0 582.060 5.953 50 5 KKBARN O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1ccc(F)cc1F ZINC000103091080 555269873 /nfs/dbraw/zinc/26/98/73/555269873.db2.gz JYMSAGXBVDKTJI-UHFFFAOYSA-N 0 0 516.309 5.014 50 5 KKBARN COc1ccc(-c2nc(Cn3cccc3CN(Cc3cccs3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000103093074 555272132 /nfs/dbraw/zinc/27/21/32/555272132.db2.gz PIMMVUKQGCRGBR-UHFFFAOYSA-N 0 0 580.713 6.029 50 5 KKBARN CC1CCN(c2ccc(C(=O)OCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)cc2[N+](=O)[O-])CC1 ZINC000103093371 555272314 /nfs/dbraw/zinc/27/23/14/555272314.db2.gz AZBPIAOFMUZNAQ-RUZDIDTESA-N 0 0 550.999 5.612 50 5 KKBARN CCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c2ccccc2)sc2c1CC[C@@H](C)C2 ZINC000103100774 555278240 /nfs/dbraw/zinc/27/82/40/555278240.db2.gz YKOQWNOSOANRTO-VOIUYBSRSA-N 0 0 552.605 5.503 50 5 KKBARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)c1 ZINC000103104050 555281345 /nfs/dbraw/zinc/28/13/45/555281345.db2.gz QZCHFVXMKJEJBT-UHFFFAOYSA-N 0 0 537.667 5.224 50 5 KKBARN O=C(O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1cc2c(s1)CCCCC2 ZINC000103125203 555293258 /nfs/dbraw/zinc/29/32/58/555293258.db2.gz SFYNFSKRGCXSNT-QFIPXVFZSA-N 0 0 529.412 6.225 50 5 KKBARN CCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103130412 555299155 /nfs/dbraw/zinc/29/91/55/555299155.db2.gz YOPYRKNXDJMKGG-DEOSSOPVSA-N 0 0 532.449 5.990 50 5 KKBARN O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000103133471 555303128 /nfs/dbraw/zinc/30/31/28/555303128.db2.gz DSOGBXRSFPZMSQ-UHFFFAOYSA-N 0 0 520.920 6.396 50 5 KKBARN COc1ccc(-c2nc(Cn3cccc3CN(C3CCCCC3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000103138154 555308260 /nfs/dbraw/zinc/30/82/60/555308260.db2.gz VFTFNNKRTPBBIY-UHFFFAOYSA-N 0 0 566.705 6.100 50 5 KKBARN COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(C)C)cc1OC ZINC000103149043 555315577 /nfs/dbraw/zinc/31/55/77/555315577.db2.gz AISHXYDVGFCAHH-GXDHUFHOSA-N 0 0 551.665 5.195 50 5 KKBARN CCCCc1nc2c(c(C)nn2-c2ccccc2)c(N2CCCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)n1 ZINC000103151165 555317081 /nfs/dbraw/zinc/31/70/81/555317081.db2.gz ULCFDFHWFJPPRG-UHFFFAOYSA-N 0 0 548.047 5.381 50 5 KKBARN CCCN1C(=O)N[C@@H](c2ccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)C(C(=O)OCC)=C1c1ccccc1 ZINC000103176301 555327218 /nfs/dbraw/zinc/32/72/18/555327218.db2.gz YKYYIPMZBVYNTF-CEMUZMSYSA-N 0 0 554.603 5.697 50 5 KKBARN O=C(COc1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000103250181 555344084 /nfs/dbraw/zinc/34/40/84/555344084.db2.gz AGAIYZIPHHXCGO-NDEPHWFRSA-N 0 0 618.090 6.739 50 5 KKBARN CO[C@@H]1CCC[C@H](C(=O)N2CCN(Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(Cl)c5)cn43)CC2)C1 ZINC000103360270 555364517 /nfs/dbraw/zinc/36/45/17/555364517.db2.gz GBGXWFCRQFFNMZ-RBJSKKJNSA-N 0 0 588.108 6.079 50 5 KKBARN O=C(c1ccccc1F)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103371949 555367361 /nfs/dbraw/zinc/36/73/61/555367361.db2.gz NBPXHUGYXKMUDA-UHFFFAOYSA-N 0 0 603.576 6.692 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc([N+](=O)[O-])c1)NCc1ccccc1 ZINC000103377727 555370324 /nfs/dbraw/zinc/37/03/24/555370324.db2.gz WHFWVWCDKXGBHV-HHHXNRCGSA-N 0 0 534.572 6.344 50 5 KKBARN C[C@H](c1ccccc1)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103377377 555370410 /nfs/dbraw/zinc/37/04/10/555370410.db2.gz HXOZBLCYBIBXKE-SCFJZMLDSA-N 0 0 562.051 6.399 50 5 KKBARN Cc1c(C(=O)Nc2ccc(F)cc2)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000103396122 555381348 /nfs/dbraw/zinc/38/13/48/555381348.db2.gz RPIYTBYUYXYEER-UHFFFAOYSA-N 0 0 585.589 5.489 50 5 KKBARN CCCN(C)C(=O)c1nn(-c2cc(C)ccc2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)(C)C)c1C ZINC000103397754 555383605 /nfs/dbraw/zinc/38/36/05/555383605.db2.gz IVLMVRRZDZZBMQ-UHFFFAOYSA-N 0 0 557.673 5.057 50 5 KKBARN Cc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(CN4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103403642 555389738 /nfs/dbraw/zinc/38/97/38/555389738.db2.gz RQZDTJGNADKPMB-UHFFFAOYSA-N 0 0 549.606 5.982 50 5 KKBARN COCCCN1C(=O)C(Nc2ccc(C(C)C)cc2)=C(Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C1=O ZINC000103410281 555396564 /nfs/dbraw/zinc/39/65/64/555396564.db2.gz VEFWVUVVPHHCFR-UHFFFAOYSA-N 0 0 574.659 5.792 50 5 KKBARN COc1cc([C@H](CC(=O)NCCc2ccccn2)c2c[nH]c3ccc([N+](=O)[O-])cc32)ccc1OCc1ccccc1 ZINC000103421643 555402485 /nfs/dbraw/zinc/40/24/85/555402485.db2.gz YZTQEJQQJRRCFF-SANMLTNESA-N 0 0 550.615 5.940 50 5 KKBARN COc1cc([C@@H](CC(=O)NCCc2ccccn2)c2c[nH]c3ccc([N+](=O)[O-])cc32)ccc1OCc1ccccc1 ZINC000103421642 555402510 /nfs/dbraw/zinc/40/25/10/555402510.db2.gz YZTQEJQQJRRCFF-AREMUKBSSA-N 0 0 550.615 5.940 50 5 KKBARN Cc1c(C(=O)Nc2cccc(C)c2)nn(-c2cc(C)ccc2C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000103425657 555406641 /nfs/dbraw/zinc/40/66/41/555406641.db2.gz ODITVULHOJRZHY-UHFFFAOYSA-N 0 0 575.647 5.499 50 5 KKBARN O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccc(Cl)cc2)c1)NCc1ccncc1 ZINC000103428759 555411683 /nfs/dbraw/zinc/41/16/83/555411683.db2.gz QNNQISDDIAPXEW-VWLOTQADSA-N 0 0 526.980 6.755 50 5 KKBARN Cc1c(C(=O)Nc2ccc(F)cc2)nn(-c2ccc(C)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000103431060 555413181 /nfs/dbraw/zinc/41/31/81/555413181.db2.gz NRMADQFFFGHMDA-UHFFFAOYSA-N 0 0 565.583 5.022 50 5 KKBARN Cc1c(C(=O)Nc2cccc(C)c2)nn(-c2ccc(C)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000103430956 555413213 /nfs/dbraw/zinc/41/32/13/555413213.db2.gz AUUQFUBEJJMNEA-UHFFFAOYSA-N 0 0 561.620 5.191 50 5 KKBARN Cc1ccc(C(=O)N2CCc3nc(N(C)Cc4ccccc4)nc(Oc4cccc(F)c4)c3C2)cc1[N+](=O)[O-] ZINC000103431815 555413534 /nfs/dbraw/zinc/41/35/34/555413534.db2.gz LLTOFLHREVSZLS-UHFFFAOYSA-N 0 0 527.556 5.460 50 5 KKBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)Nc2ccc(F)cc2)nn1-c1cccc(Cl)c1 ZINC000103432291 555413802 /nfs/dbraw/zinc/41/38/02/555413802.db2.gz YQNANRQVQARFTR-MRXNPFEDSA-N 0 0 602.044 6.003 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(CN4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103434681 555417125 /nfs/dbraw/zinc/41/71/25/555417125.db2.gz FVCFCWKMSZAAIP-UHFFFAOYSA-N 0 0 579.632 6.072 50 5 KKBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)Nc2cccc(C)c2)nn1-c1ccc(OC)cc1 ZINC000103435106 555417328 /nfs/dbraw/zinc/41/73/28/555417328.db2.gz GODQIFHCTQWZCD-IBGZPJMESA-N 0 0 593.662 5.527 50 5 KKBARN Cc1ccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2CN2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1 ZINC000103434859 555417371 /nfs/dbraw/zinc/41/73/71/555417371.db2.gz APZBCGPBUMDPAY-UHFFFAOYSA-N 0 0 616.143 6.353 50 5 KKBARN O=C(c1ccccc1F)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103540510 555438031 /nfs/dbraw/zinc/43/80/31/555438031.db2.gz PQIBSHXKQSCGPU-KCIBBDPESA-N 0 0 559.553 5.590 50 5 KKBARN O=C(c1ccccc1F)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103545476 555440420 /nfs/dbraw/zinc/44/04/20/555440420.db2.gz QBNRBOVWXWPHPX-KCIBBDPESA-N 0 0 559.553 5.590 50 5 KKBARN O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000103551443 555443780 /nfs/dbraw/zinc/44/37/80/555443780.db2.gz LRNYNWZTGLBQKI-MFUXGYHDSA-N 0 0 582.037 6.166 50 5 KKBARN COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103553027 555444805 /nfs/dbraw/zinc/44/48/05/555444805.db2.gz KHCVIOANXKIKGD-CDACFMRSSA-N 0 0 571.589 5.460 50 5 KKBARN O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000103557456 555446883 /nfs/dbraw/zinc/44/68/83/555446883.db2.gz HNXUXIGIRRUIAS-MFUXGYHDSA-N 0 0 547.592 5.512 50 5 KKBARN CCOc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc3c4c(cccc42)C(=O)N3CC)cc1 ZINC000103706514 555464459 /nfs/dbraw/zinc/46/44/59/555464459.db2.gz GNPQOFYMBRHLFD-UHFFFAOYSA-N 0 0 545.573 5.163 50 5 KKBARN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n([C@H](C)c3ccccc3)c2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000103855336 571366031 /nfs/dbraw/zinc/36/60/31/571366031.db2.gz AKGSKXOGTSQKBX-VEYZUFFBSA-N 0 0 617.687 6.895 50 5 KKBARN C[C@H]1N(C)c2cc(NC(=O)c3cccs3)c([P@](=O)(Nc3ccccc3[N+](=O)[O-])N3CCOCC3)cc2C1(C)C ZINC000103957195 571370445 /nfs/dbraw/zinc/37/04/45/571370445.db2.gz RMEATOQVOHWSIB-ITUROAMUSA-N 0 0 569.624 5.287 50 5 KKBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000104059202 571372075 /nfs/dbraw/zinc/37/20/75/571372075.db2.gz BSYIHBQFXRTASG-NHKHRBQYSA-N 0 0 579.565 5.182 50 5 KKBARN COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN21 ZINC000104118950 571374311 /nfs/dbraw/zinc/37/43/11/571374311.db2.gz CHZRWCNJNSGYPL-FVYOSNSJSA-N 0 0 571.589 5.585 50 5 KKBARN O=C1CS[C@]2(C(=O)N(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)[C@@H]1c1cccc(Cl)c1 ZINC000104161929 571375797 /nfs/dbraw/zinc/37/57/97/571375797.db2.gz DMCKDAMGSRUZGA-VWNXMTODSA-N 0 0 532.927 6.109 50 5 KKBARN O=C(c1cc(-c2ccccc2)nc2ccccc21)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000104195136 571376616 /nfs/dbraw/zinc/37/66/16/571376616.db2.gz FIDAJOKZORRRTG-NHFSENDXSA-N 0 0 609.642 8.155 50 5 KKBARN O=C(O[C@H]1CCCCc2ccc(cc2)CCCC[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000104223435 571377379 /nfs/dbraw/zinc/37/73/79/571377379.db2.gz GYFHFERMBSDBFP-NSOVKSMOSA-N 0 0 546.576 6.393 50 5 KKBARN CCCCCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2OCCCCC)c1 ZINC000104271871 571378160 /nfs/dbraw/zinc/37/81/60/571378160.db2.gz AVADQYMMZFTNJY-UHFFFAOYSA-N 0 0 578.622 7.146 50 5 KKBARN O=c1c2ccc3c(=O)n(-c4ccc(N5CCCCC5)cc4)c(=O)c4ccc(c(=O)n1-c1ccc(N5CCCCC5)cc1)c2c34 ZINC000105421243 571404839 /nfs/dbraw/zinc/40/48/39/571404839.db2.gz IFHYXQQIHJPLHI-UHFFFAOYSA-N 0 0 584.676 5.025 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@@H]3C2=O)cc1 ZINC000106013698 571410329 /nfs/dbraw/zinc/41/03/29/571410329.db2.gz MTYNENLYGAFTQZ-OJDZSJEKSA-N 0 0 623.618 5.663 50 5 KKBARN O=C(/C=C\c1cccc([N+](=O)[O-])c1)NC1CCC(CC2CCC(NC(=O)/C=C\c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000109903022 571430190 /nfs/dbraw/zinc/43/01/90/571430190.db2.gz BQNMUGQSJSSPJH-WHYMJUELSA-N 0 0 560.651 5.970 50 5 KKBARN O=C(c1ccco1)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000110458958 571431337 /nfs/dbraw/zinc/43/13/37/571431337.db2.gz CAVBALDAUXEWHP-UHFFFAOYSA-N 0 0 541.995 5.781 50 5 KKBARN CCn1cc(Cl)c(C(=O)N2N=C3/C(=C\c4cccc([N+](=O)[O-])c4)CCC[C@@H]3[C@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000136393460 571449402 /nfs/dbraw/zinc/44/94/02/571449402.db2.gz MKHOQEPBUQNZRU-NOAGQXAUSA-N 0 0 534.960 5.810 50 5 KKBARN c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cc5ccccc5c5ccccc54)cc3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000150345088 571459716 /nfs/dbraw/zinc/45/97/16/571459716.db2.gz LBFXFIPIIMAZPK-UHFFFAOYSA-N 0 0 688.874 14.906 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000150346051 571460317 /nfs/dbraw/zinc/46/03/17/571460317.db2.gz KPGDFQOJFLAEGS-UHFFFAOYSA-N 0 0 689.500 5.666 50 5 KKBARN O=C(c1ccccc1Br)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)c2)CC1 ZINC000150346170 571460375 /nfs/dbraw/zinc/46/03/75/571460375.db2.gz DVTLYPDLEGNDMS-UHFFFAOYSA-N 0 0 644.913 6.339 50 5 KKBARN O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccc(NC(=O)c5ccccc5[N+](=O)[O-])cc4)ccc3[nH]2)cc1)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000150346547 571460439 /nfs/dbraw/zinc/46/04/39/571460439.db2.gz OLQCULVNIAZWAC-UHFFFAOYSA-N 0 0 760.723 8.056 50 5 KKBARN CC(C)(C)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(C(C)(C)C)ccc15)c1cc(C(C)(C)C)ccc14)-c1cc(C(C)(C)C)ccc1-3 ZINC000150346588 571460575 /nfs/dbraw/zinc/46/05/75/571460575.db2.gz NNQWYGKROBKYQC-UHFFFAOYSA-N 0 0 738.984 12.059 50 5 KKBARN CC1=CC(C)(C)N(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c2ccc(OC(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)cc21 ZINC000150357168 571463393 /nfs/dbraw/zinc/46/33/93/571463393.db2.gz MHCFBAOQOFIRHJ-UHFFFAOYSA-N 0 0 668.536 9.301 50 5 KKBARN O=C(Nc1ccc(-c2cc(-c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)nc(-c3ccccc3)n2)cc1)c1ccccc1[N+](=O)[O-] ZINC000150358157 571463493 /nfs/dbraw/zinc/46/34/93/571463493.db2.gz MWWMJCGHBBOUIG-UHFFFAOYSA-N 0 0 636.624 7.799 50 5 KKBARN O=c1/c(=C\c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000150362807 571464114 /nfs/dbraw/zinc/46/41/14/571464114.db2.gz KIJLPEKHZWVIST-SELCLYCASA-N 0 0 747.440 7.470 50 5 KKBARN COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCCN(Cc3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)C2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150385230 571468702 /nfs/dbraw/zinc/46/87/02/571468702.db2.gz PNZUBWWYLKJOQZ-UHFFFAOYSA-N 0 0 731.857 8.724 50 5 KKBARN COc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OCC(=O)Nc1cccc(SC)c1 ZINC000150386026 571469186 /nfs/dbraw/zinc/46/91/86/571469186.db2.gz KQIGYCIIJSSFML-FSJBWODESA-N 0 0 644.525 6.342 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 ZINC000150387793 571470331 /nfs/dbraw/zinc/47/03/31/571470331.db2.gz CAOWQTNIGVWZRJ-SANMLTNESA-N 0 0 641.710 5.776 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccccc4OC)n3-c3ccc([N+](=O)[O-])cc3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000150387839 571470406 /nfs/dbraw/zinc/47/04/06/571470406.db2.gz GVQCVRQPEZSXHS-SSEXGKCCSA-N 0 0 695.733 5.732 50 5 KKBARN O=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1CCCn1c(=O)c2ccccc2nc1SCc1ccc([N+](=O)[O-])cc1 ZINC000150388963 571471322 /nfs/dbraw/zinc/47/13/22/571471322.db2.gz FUWKESHBKYPRAV-UHFFFAOYSA-N 0 0 666.741 6.598 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1-c1cccc(C)c1)CCCC2 ZINC000150389885 571472242 /nfs/dbraw/zinc/47/22/42/571472242.db2.gz RINFUHSVXDKQSB-UHFFFAOYSA-N 0 0 634.740 5.262 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1-c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000150390178 571472408 /nfs/dbraw/zinc/47/24/08/571472408.db2.gz OAAOBJXAYYNBLB-UHFFFAOYSA-N 0 0 679.737 5.170 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1-c1cccc(C)c1)CCC2 ZINC000150390232 571472510 /nfs/dbraw/zinc/47/25/10/571472510.db2.gz ASJDIWQLHMAOGN-UHFFFAOYSA-N 0 0 634.740 5.180 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1-c1ccccc1OC)CCCCC2 ZINC000150390204 571472566 /nfs/dbraw/zinc/47/25/66/571472566.db2.gz KFJULNHGRBFALI-UHFFFAOYSA-N 0 0 678.793 5.660 50 5 KKBARN CC1(C)c2ccccc2N(Cc2ccc(CN3c4ccccc4C(C)(C)[C@@]34C=Cc3cc([N+](=O)[O-])cc(CO)c3O4)cc2)[C@@]12C=Cc1cc([N+](=O)[O-])cc(CO)c1O2 ZINC000150391199 571473559 /nfs/dbraw/zinc/47/35/59/571473559.db2.gz KVMWYTUERFDHIP-QWKHHPMFSA-N 0 0 778.862 8.687 50 5 KKBARN CCCCn1c(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)nnc1S[C@@H](C)C(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC ZINC000150391322 571473662 /nfs/dbraw/zinc/47/36/62/571473662.db2.gz RCNCRFWQZDODIB-SFHVURJKSA-N 0 0 660.775 5.067 50 5 KKBARN CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2CCc2ccccc2)c(C(=O)OCC)c1C ZINC000150391523 571473865 /nfs/dbraw/zinc/47/38/65/571473865.db2.gz VWRUNFRGVUVWSS-UHFFFAOYSA-N 0 0 694.792 5.122 50 5 KKBARN CCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2CCc2ccccc2)c(C(=O)OCC)c1C ZINC000150392631 571474514 /nfs/dbraw/zinc/47/45/14/571474514.db2.gz WEAZQLBUEDQIKG-HXUWFJFHSA-N 0 0 694.792 5.202 50 5 KKBARN COc1ccc(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3c(c(I)c(I)c(I)c3I)C2=O)c([N+](=O)[O-])c1 ZINC000150393484 571475059 /nfs/dbraw/zinc/47/50/59/571475059.db2.gz QUEKARLHJKNQPM-CYBMUJFWSA-N 0 0 973.034 5.214 50 5 KKBARN CCOC(=O)c1ccc(-n2c(=S)sc3c4nc5ccccc5n4c(SCc4cc(=O)n5cc(Cl)ccc5n4)nc32)cc1 ZINC000150396012 571476278 /nfs/dbraw/zinc/47/62/78/571476278.db2.gz SNPZTZVWEWPXRK-UHFFFAOYSA-N 0 0 631.164 6.748 50 5 KKBARN COC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C/c1ccc(OC[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 ZINC000150406632 571479901 /nfs/dbraw/zinc/47/99/01/571479901.db2.gz UWNAVXGPMVZQHH-WIGBRQBFSA-N 0 0 686.633 7.315 50 5 KKBARN O=C1Nc2ccc(Br)cc2/C1=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000150406997 571480050 /nfs/dbraw/zinc/48/00/50/571480050.db2.gz DGPYIJCDRWQZMR-BOPFTXTBSA-N 0 0 615.181 5.154 50 5 KKBARN O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2[N+](=O)[O-])c([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 ZINC000150407382 571480262 /nfs/dbraw/zinc/48/02/62/571480262.db2.gz KYZZPQQFOIWWBY-UHFFFAOYSA-N 0 0 648.675 8.932 50 5 KKBARN O=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccc(Br)c([N+](=O)[O-])c4)cc3)CCCCC2)cc1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000150410022 571482392 /nfs/dbraw/zinc/48/23/92/571482392.db2.gz MYZMCMTVVHIFAQ-UHFFFAOYSA-N 0 0 724.358 8.717 50 5 KKBARN Cc1cc(C(C)(C)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(C)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000150410153 571482605 /nfs/dbraw/zinc/48/26/05/571482605.db2.gz CXBKRLXDJCVDTH-UHFFFAOYSA-N 0 0 644.549 6.701 50 5 KKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)cc1 ZINC000150410464 571482778 /nfs/dbraw/zinc/48/27/78/571482778.db2.gz FTARCQXDWQHDHD-NDEPHWFRSA-N 0 0 667.773 5.705 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1-c1ccc(F)cc1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 ZINC000150410721 571483150 /nfs/dbraw/zinc/48/31/50/571483150.db2.gz WTNZUOCOSPOWOX-SANMLTNESA-N 0 0 659.700 5.915 50 5 KKBARN COc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)c1OC ZINC000150410874 571483318 /nfs/dbraw/zinc/48/33/18/571483318.db2.gz JPEDLMZMKMCGHT-HHHXNRCGSA-N 0 0 697.799 5.713 50 5 KKBARN O=[N+]([O-])c1ccc(Oc2cccc(-c3nnc(-c4ccc(Oc5ccc(-c6nnc(-c7cccc(Oc8ccc([N+](=O)[O-])cc8)c7)o6)cc5)cc4)o3)c2)cc1 ZINC000150411087 571483463 /nfs/dbraw/zinc/48/34/63/571483463.db2.gz GSYWBYFKYOGURD-UHFFFAOYSA-N 0 0 732.665 10.314 50 5 KKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2cccc(C)c2C)cc1 ZINC000150411032 571483534 /nfs/dbraw/zinc/48/35/34/571483534.db2.gz QMHUVECOWJQAKL-LJAQVGFWSA-N 0 0 681.800 6.262 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1CCc1ccccc1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 ZINC000150411138 571483647 /nfs/dbraw/zinc/48/36/47/571483647.db2.gz KPBQKVBSCJQEPF-MUUNZHRXSA-N 0 0 669.764 6.030 50 5 KKBARN Cc1c(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2-c2ccccc2)cccc1[N+](=O)[O-] ZINC000150411333 571483726 /nfs/dbraw/zinc/48/37/26/571483726.db2.gz MOSAWDJHDHYCQQ-MHZLTWQESA-N 0 0 655.737 6.085 50 5 KKBARN Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2cccc(C)c2)cc1 ZINC000150411526 571483892 /nfs/dbraw/zinc/48/38/92/571483892.db2.gz PLRWPEQGDDEDMG-GDLZYMKVSA-N 0 0 665.801 6.562 50 5 KKBARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2ccc(F)cc2)cc1 ZINC000150411513 571483963 /nfs/dbraw/zinc/48/39/63/571483963.db2.gz JWMDZQOADNKHSL-MUUNZHRXSA-N 0 0 685.763 6.093 50 5 KKBARN O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1cccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)c1 ZINC000150415772 571485626 /nfs/dbraw/zinc/48/56/26/571485626.db2.gz QVTBZRRTIBCVGB-UHFFFAOYSA-N 0 0 642.536 6.689 50 5 KKBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1ccc(OC)cc1 ZINC000150431664 571493640 /nfs/dbraw/zinc/49/36/40/571493640.db2.gz VVOQVBJGKFOEMY-GOSISDBHSA-N 0 0 661.659 5.915 50 5 KKBARN COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1ccc(Cl)cc1 ZINC000150432496 571494248 /nfs/dbraw/zinc/49/42/48/571494248.db2.gz PORUDNBYDONPHJ-UHFFFAOYSA-N 0 0 668.050 5.408 50 5 KKBARN O=C(N[C@H](Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1 ZINC000150434276 571494856 /nfs/dbraw/zinc/49/48/56/571494856.db2.gz SEMWOBJJHRLULC-HHHXNRCGSA-N 0 0 622.509 7.628 50 5 KKBARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)n2-c2ccccc2)c1 ZINC000150439412 571497355 /nfs/dbraw/zinc/49/73/55/571497355.db2.gz RVSGVIREANYBDW-UHFFFAOYSA-N 0 0 645.561 5.366 50 5 KKBARN O=c1/c(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000150445446 571500419 /nfs/dbraw/zinc/50/04/19/571500419.db2.gz KSQULDNYTGSKQM-OCDQFKQQSA-N 0 0 868.447 6.923 50 5 KKBARN COc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C\c5ccc(-c6cc(Cl)c([N+](=O)[O-])cc6Cl)o5)c(=O)n42)c2ccccc2CC3)c1 ZINC000150449073 571501690 /nfs/dbraw/zinc/50/16/90/571501690.db2.gz OTCBKFQQCRTQAU-LHJNOJRUSA-N 0 0 660.535 6.811 50 5 KKBARN COc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C\c5ccc(OCc6ccc([N+](=O)[O-])cc6)c(OC)c5)c(=O)n42)c2ccccc2CC3)c1 ZINC000150458876 571505537 /nfs/dbraw/zinc/50/55/37/571505537.db2.gz ATVYBDSSJNXYOQ-MXJIGVOESA-N 0 0 661.736 5.832 50 5 KKBARN Cc1cc(Nc2ccc3c(n2)Oc2nc(Nc4cc(C)nn4-c4ccccc4)ccc2C3c2ccc(Cl)c([N+](=O)[O-])c2)n(-c2ccccc2)n1 ZINC000150464161 571507641 /nfs/dbraw/zinc/50/76/41/571507641.db2.gz AYBQDGFLKPZCIW-UHFFFAOYSA-N 0 0 682.144 8.800 50 5 KKBARN COc1ccc(-n2ccc3c4nc5ccccc5n4c(-c4ccc(Cl)cc4)nc32)c(OC(=O)c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000150474688 571510544 /nfs/dbraw/zinc/51/05/44/571510544.db2.gz ZGAWJVKDYZXKFL-UHFFFAOYSA-N 0 0 655.541 9.695 50 5 KKBARN O=[N+]([O-])c1cccc(-c2ccc3nc(-c4ccccc4)c(CN4CCN(S(=O)(=O)c5ccc(Cl)c([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000150477413 571511266 /nfs/dbraw/zinc/51/12/66/571511266.db2.gz UJCFFCVHYOZWFO-UHFFFAOYSA-N 0 0 633.086 5.645 50 5 KKBARN COc1ccc(OC)c(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)c1 ZINC000150482680 571513255 /nfs/dbraw/zinc/51/32/55/571513255.db2.gz BXYAQQXUEWXXEB-UNDLXJOSSA-N 0 0 652.685 5.446 50 5 KKBARN COc1cc([C@H]2c3c(C)nn(-c4ccc(S(=O)(=O)c5ccc(C(C)C)cc5)cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000150482828 571513474 /nfs/dbraw/zinc/51/34/74/571513474.db2.gz FPYKBHLPMOVDSQ-KDXMTYKHSA-N 0 0 832.917 8.371 50 5 KKBARN O=C(Nc1cccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(Cc3ccco3)C2=O)c1)c1ccc([N+](=O)[O-])cc1 ZINC000150482815 571513521 /nfs/dbraw/zinc/51/35/21/571513521.db2.gz ZFUJOYZRZKGAQE-UHFFFAOYSA-N 0 0 619.453 6.187 50 5 KKBARN Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(SCC(=O)Nc4cc([N+](=O)[O-])ccc4C)cc3)o2)cc1 ZINC000150483684 571514324 /nfs/dbraw/zinc/51/43/24/571514324.db2.gz PBDGSVQPBJJTCJ-QXPFVDMISA-N 0 0 646.725 7.612 50 5 KKBARN O=C(Nc1cccc(S[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)C(=Cc1cc(Br)ccc1F)NC(=O)c1ccccc1 ZINC000150484517 571514898 /nfs/dbraw/zinc/51/48/98/571514898.db2.gz ZJMFBGQZPLVKJD-TXSSFMROSA-N 0 0 689.519 6.330 50 5 KKBARN O=C(Nc1cccc(S[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)C(=Cc1ccc(Br)cc1)NC(=O)c1ccccc1 ZINC000150484685 571515159 /nfs/dbraw/zinc/51/51/59/571515159.db2.gz CTTPBYSZNUPPPB-WAWVYTBHSA-N 0 0 671.529 6.191 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000150490335 571517070 /nfs/dbraw/zinc/51/70/70/571517070.db2.gz XHUOQDAVFUBXPP-UHFFFAOYSA-N 0 0 631.633 5.907 50 5 KKBARN COc1ccc(-n2nc(C(=O)NCc3cccc(C(F)(F)F)c3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)(C)C)cc1 ZINC000150490326 571517083 /nfs/dbraw/zinc/51/70/83/571517083.db2.gz UOXQHGFSIMXZHG-UHFFFAOYSA-N 0 0 661.659 5.915 50 5 KKBARN COc1cc(/C=c2\sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000150502491 571518973 /nfs/dbraw/zinc/51/89/73/571518973.db2.gz AOYVRUQHHCREIZ-RIFKOAFWSA-N 0 0 772.577 6.327 50 5 KKBARN CC[C@]1(C)Cc2c(sc3c2c2nnc(SCc4ccc5c(c4)OCO5)n2c2nnc(SCc4ccc5c(c4)OCO5)n23)CO1 ZINC000150544147 571520595 /nfs/dbraw/zinc/52/05/95/571520595.db2.gz ZFRFYDCMXZOQFY-SSEXGKCCSA-N 0 0 646.776 6.270 50 5 KKBARN O=C(Nc1cccc([N+](=O)[O-])c1)N[C@H](Oc1ccccc1O[C@@H](NC(=O)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl ZINC000150583663 571521892 /nfs/dbraw/zinc/52/18/92/571521892.db2.gz KSYBQWZFMYFXTF-WOJBJXKFSA-N 0 0 731.160 7.297 50 5 KKBARN COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)c([C@@H](C)OC)c4C)c([C@H](C)OC)c3C ZINC000150661939 571527500 /nfs/dbraw/zinc/52/75/00/571527500.db2.gz CUTDADSGRZYNSN-BJKOFHAPSA-N 0 0 654.808 7.730 50 5 biogenic KKBARN COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)c([C@H](C)OC)c4C)c([C@H](C)OC)c3C ZINC000150661937 571527524 /nfs/dbraw/zinc/52/75/24/571527524.db2.gz CUTDADSGRZYNSN-ZEQRLZLVSA-N 0 0 654.808 7.730 50 5 biogenic KKBARN CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C\c6ccc([N+](=O)[O-])cc6)CCC[C@@H]5[C@@H]4c4ccc([N+](=O)[O-])cc4)cc3n2)cc1 ZINC000161814887 571531153 /nfs/dbraw/zinc/53/11/53/571531153.db2.gz VALAPNAAWFXJFH-VQLWRPLGSA-N 0 0 709.685 8.792 50 5 KKBARN CC(C)(C)c1ccc(-c2nn3c(SCC(=O)N4N=C(c5ccccc5)C[C@@H]4c4ccccc4)nc4ccccc4c3nc2=O)cc1 ZINC000170614824 571562099 /nfs/dbraw/zinc/56/20/99/571562099.db2.gz WRBBCHMDSKFZLM-WJOKGBTCSA-N 0 0 624.770 7.072 50 5 KKBARN CCCCCOc1ccc(Cl)cc1C(=O)Nc1cc2nc3ccccc3nc2cc1NC(=O)c1cc(Cl)ccc1OCCCCC ZINC000196425528 571564127 /nfs/dbraw/zinc/56/41/27/571564127.db2.gz JPPOMYUZDDVYCZ-UHFFFAOYSA-N 0 0 659.614 9.732 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)N2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229620051 572157216 /nfs/dbraw/zinc/15/72/16/572157216.db2.gz KYSWBXRMYWBYRO-GYPIRZFJSA-N 0 0 559.553 5.716 50 5 KKBARN COC(=O)c1c2c(sc1N1C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@@H]3C1=O)C[C@@H](C(C)(C)C)CC2 ZINC000229874641 572164661 /nfs/dbraw/zinc/16/46/61/572164661.db2.gz ZSYZZLHPWWHBHK-HFUFDUGKSA-N 0 0 739.803 6.873 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000229923398 572170296 /nfs/dbraw/zinc/17/02/96/572170296.db2.gz GUCSZVFFEVMVRB-ISJGIBHGSA-N 0 0 533.899 5.698 50 5 KKBARN CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229979067 572176782 /nfs/dbraw/zinc/17/67/82/572176782.db2.gz XNSAOEIVFPMTFN-FJLMOIIKSA-N 0 0 583.644 6.403 50 5 KKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](C[N+](=O)[O-])c1ccccc1 ZINC000239425701 572195021 /nfs/dbraw/zinc/19/50/21/572195021.db2.gz VAMMHMBTLSBKCE-MAFSRCPMSA-N 0 0 507.652 8.152 50 5 KKBARN Cc1ccc(C2=Nc3ccccc3N3[C@@H]2O[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000245256775 572222639 /nfs/dbraw/zinc/22/26/39/572222639.db2.gz SMRKYZRESNBWSJ-MPFGFTFXSA-N 0 0 506.518 6.591 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000245327001 572233527 /nfs/dbraw/zinc/23/35/27/572233527.db2.gz NOMWOLSPSJFZEY-WXFUMESZSA-N 0 0 507.930 5.088 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(Br)c4)[C@H]3C2=O)cc1 ZINC000245327744 572234089 /nfs/dbraw/zinc/23/40/89/572234089.db2.gz PWBZMRUOQXZBRM-UBFVSLLYSA-N 0 0 582.407 5.206 50 5 KKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](C[N+](=O)[O-])c1ccc(N(C)C)cc1 ZINC000245328563 572235181 /nfs/dbraw/zinc/23/51/81/572235181.db2.gz VFILCUMPYXSAII-KZPAAYCSSA-N 0 0 550.721 8.218 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000245329143 572235661 /nfs/dbraw/zinc/23/56/61/572235661.db2.gz XROAXZMEDVJKCF-PWRODBHTSA-N 0 0 502.285 5.092 50 5 KKBARN O=C(C1=C2C(O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N12)c1cccc([N+](=O)[O-])c1 ZINC000247345575 572241945 /nfs/dbraw/zinc/24/19/45/572241945.db2.gz UHWKOJZFHIODKF-QPXUXIHVSA-N 0 0 534.355 5.174 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247855464 572246545 /nfs/dbraw/zinc/24/65/45/572246545.db2.gz JOLGNNANNAVUIK-YGGCMVMVSA-N 0 0 586.560 5.359 50 5 KKBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Br)cc3)N3c4cc(Cl)ccc4C=C[C@H]23)C1O ZINC000248081673 572253262 /nfs/dbraw/zinc/25/32/62/572253262.db2.gz DENCGNQTUBKZOH-DDKRZIBASA-N 0 0 592.833 5.592 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000248148304 572255660 /nfs/dbraw/zinc/25/56/60/572255660.db2.gz UJXJYYUZGWGZMW-FUABUCQOSA-N 0 0 571.589 5.585 50 5 KKBARN COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248156757 572255934 /nfs/dbraw/zinc/25/59/34/572255934.db2.gz ZMIHIEGLVVBBGF-IANDGLOUSA-N 0 0 571.589 5.460 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1cccnc1)[C@]21C(=O)Nc2ccccc21 ZINC000248328231 572258054 /nfs/dbraw/zinc/25/80/54/572258054.db2.gz BGAHJQLDWMQREK-AGKKXDHOSA-N 0 0 556.578 5.236 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc(Cl)cc1)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@]21C(=O)Nc2ccccc21 ZINC000248340320 572258406 /nfs/dbraw/zinc/25/84/06/572258406.db2.gz UTSKPBSVUGXZSY-CTMYTVLESA-N 0 0 590.035 6.494 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C(=O)c1ccc3c(c1)OCO3)[C@@]21C(=O)Nc2ccccc21 ZINC000248342027 572258547 /nfs/dbraw/zinc/25/85/47/572258547.db2.gz XHWJKRPGZBPKRW-OLBUMSFYSA-N 0 0 599.599 5.570 50 5 KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5[N+](=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253537467 572300104 /nfs/dbraw/zinc/30/01/04/572300104.db2.gz BFGLROMYSSJNRI-CJXVSYOWSA-N 0 0 535.769 9.162 50 5 KKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253609205 572301128 /nfs/dbraw/zinc/30/11/28/572301128.db2.gz HHGUYYDVBVJLCU-MHFQJJHVSA-N 0 0 580.766 9.070 50 5 KKBARN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2C3=CC=C4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@@]4(C)[C@@H]3CC[C@@]21C ZINC000257347931 572321059 /nfs/dbraw/zinc/32/10/59/572321059.db2.gz ZLVWWOPHWGBVTH-QPMHGMSHSA-N 0 0 590.761 9.012 50 5 KKBARN 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@@]2(Cl)C1 ZINC000257348728 572321365 /nfs/dbraw/zinc/32/13/65/572321365.db2.gz IEVVBUBYACFXQB-UFBPEPPPSA-N 0 0 510.159 7.656 50 5 KKBARN C[C@@H]1CC[C@@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)c6cc([N+](=O)[O-])cc([N+](=O)[O-])c6)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@H]1C ZINC000257350747 572321813 /nfs/dbraw/zinc/32/18/13/572321813.db2.gz ZVZUAPRVZSTVHG-MYEKACTLSA-N 0 0 620.831 9.706 50 5 KKBARN COc1ccc(C(F)(F)F)cc1NC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000002814193 1069823133 /nfs/dbraw/zinc/82/31/33/1069823133.db2.gz LVGFEWMUAQGKKJ-UHFFFAOYSA-N 0 0 500.351 6.686 50 5 KKBARN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C/C=C/C=C/C=c1\c2cccc3cccc(c23)n1Cc1ccccc1 ZINC000685944523 1070942599 /nfs/dbraw/zinc/94/25/99/1070942599.db2.gz KTWTZMRIYTWGMV-FHGNUMCYSA-N 0 0 665.618 8.200 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C/C=C/C=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] ZINC000685944785 1070946273 /nfs/dbraw/zinc/94/62/73/1070946273.db2.gz XGRKXHPYWYLZJY-UPDPGXPYSA-N 0 0 555.503 6.599 50 5 KKBARN O=C(Cc1cccc2ccccc21)N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000003878229 1070948216 /nfs/dbraw/zinc/94/82/16/1070948216.db2.gz MTLKOGKIJBHDPZ-LJQANCHMSA-N 0 0 511.818 5.090 50 5 KKBARN O=C(/C=C\c1ccccc1)Nc1ccc(C(OC(=O)c2cccc([N+](=O)[O-])c2)(C(F)(F)F)C(F)(F)F)cc1 ZINC000102942927 1070963530 /nfs/dbraw/zinc/96/35/30/1070963530.db2.gz QZJWGYXFKLBHRV-ZROIWOOFSA-N 0 0 538.400 6.424 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1\C=NN(c2ccccc2)[P@]1(=Nc1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000102943702 1070980463 /nfs/dbraw/zinc/98/04/63/1070980463.db2.gz GZUHOVYJXSMIMA-UZXRQGDISA-N 0 0 542.580 6.735 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1\C=NN(c2ccccc2)[P@@]1(=Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000102943718 1070981080 /nfs/dbraw/zinc/98/10/80/1070981080.db2.gz VHNYZBLSCUXPBW-WGEPFGTKSA-N 0 0 612.468 8.576 50 5 KKBARN COc1cc(/C=C\c2nc3ccc([N+](=O)[O-])cc3s2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000102970601 1071058036 /nfs/dbraw/zinc/05/80/36/1071058036.db2.gz JXASZJPGMNDGOR-POHAHGRESA-N 0 0 529.496 6.420 50 5 KKBARN O=[N+]([O-])c1cc(S(=O)(=O)N(c2cccc(C(F)(F)F)c2)S(=O)(=O)/C=C\c2ccccc2)ccc1Cl ZINC000102973630 1071061423 /nfs/dbraw/zinc/06/14/23/1071061423.db2.gz NCPMGIIJSCLQKF-QXMHVHEDSA-N 0 0 546.932 5.463 50 5 KKBARN O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1N=C2/C(=C/c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 ZINC000015913133 1071084035 /nfs/dbraw/zinc/08/40/35/1071084035.db2.gz VGBBXJUWSWAXFG-MOIZNHSQSA-N 0 0 514.028 6.573 50 5 KKBARN O=C1c2ccccc2C(=CNNc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000150391389 1071170359 /nfs/dbraw/zinc/17/03/59/1071170359.db2.gz PZSBCYJXYVUCNL-JLPGSUDCSA-N 0 0 658.014 6.212 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3cnn4c3N[C@H](c3ccc(Br)cc3)C[C@@H]4C(F)(F)F)cc([N+](=O)[O-])c2)c1 ZINC000150439727 1071171256 /nfs/dbraw/zinc/17/12/56/1071171256.db2.gz VUBNNDMDVBSIGO-AHKZPQOWSA-N 0 0 658.475 8.691 50 5 KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257346695 1071235288 /nfs/dbraw/zinc/23/52/88/1071235288.db2.gz MHKATTFAVWBPBV-CCQIJCGXSA-N 0 0 578.750 8.990 50 5 KKBARN O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000604418933 1071274614 /nfs/dbraw/zinc/27/46/14/1071274614.db2.gz WCTYQKOJXDKZKL-VGBJTSDXSA-N 0 0 620.459 6.213 50 5 KKBARN O=[N+]([O-])c1ccc(-c2csc(N3N=C4/C(=C/c5ccc(Cl)cc5)CCC[C@@H]4[C@H]3c3ccc(Cl)cc3)n2)cc1 ZINC000004258274 1071321792 /nfs/dbraw/zinc/32/17/92/1071321792.db2.gz ZGIZYGDUIOIIGA-YDVOOOGCSA-N 0 0 561.494 8.826 50 5 KKBARN O=[N+]([O-])c1ccc(C2=NN(c3ccc(/C=C\c4ccc(-c5nnc(-c6ccccc6)o5)cc4)cc3)[C@@H](c3ccccc3)C2)cc1 ZINC000102936774 1071321811 /nfs/dbraw/zinc/32/18/11/1071321811.db2.gz UHVUZIZMKSNXHN-IQVPAFILSA-N 0 0 589.655 8.838 50 5 KKBARN Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C\C(=O)O[C@H](C)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000103071015 1071330284 /nfs/dbraw/zinc/33/02/84/1071330284.db2.gz IJJPWVAVAKUSNR-IWMPZKFUSA-N 0 0 537.787 5.692 50 5 KKBARN Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1c2ccccc2nc2c1CCCC2=Cc1cccc([N+](=O)[O-])c1 ZINC000103083549 1071332907 /nfs/dbraw/zinc/33/29/07/1071332907.db2.gz CYFWYBBMERRGAZ-OZNYCYRCSA-N 0 0 545.595 7.238 50 5 KKBARN Cc1cc2oc(=O)cc(COC(=O)c3c4ccccc4nc4c3CCC/C4=C/c3cccc([N+](=O)[O-])c3)c2cc1C ZINC000103083580 1071333047 /nfs/dbraw/zinc/33/30/47/1071333047.db2.gz STJNOLUPSZFIJT-JCMHNJIXSA-N 0 0 546.579 7.100 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 ZINC000103095441 1071335425 /nfs/dbraw/zinc/33/54/25/1071335425.db2.gz UYWHXFDUTGRVJJ-BXBOZWQASA-N 0 0 591.418 5.802 50 5 KKBARN C[C@@H]1C/C(=C/c2ccc(Cl)cc2)C2=NN(C(=O)c3cc([N+](=O)[O-])ccc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]2C1 ZINC000110551093 1071340894 /nfs/dbraw/zinc/34/08/94/1071340894.db2.gz NCHSUHDONALJLJ-ZOBYAEDFSA-N 0 0 554.861 8.238 50 5 KKBARN C[C@@H]1C/C(=C/c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H](c3ccc(Cl)cc3)[C@@H]2C1 ZINC000012558433 1072822409 /nfs/dbraw/zinc/82/24/09/1072822409.db2.gz CGSFBXDSQQPERV-POUAQRFJSA-N 0 0 520.416 7.584 50 5 KKBARN C[C@@H]1C/C(=C/c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3)[C@H]2C1 ZINC000245267922 1072830822 /nfs/dbraw/zinc/83/08/22/1072830822.db2.gz NEDRYBPZTOGQAA-MCLGNRJHSA-N 0 0 605.522 7.421 50 5 KKBARN O=C(/C=C\c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000097654651 1072835039 /nfs/dbraw/zinc/83/50/39/1072835039.db2.gz HXYXDZNVHWWEGU-WJDWOHSUSA-N 0 0 517.603 5.268 50 5 KKBARN Cc1cc(C)c(NC(=O)COC(=O)c2c3ccccc3nc3c2CCC/C3=C\c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000097979015 1072837248 /nfs/dbraw/zinc/83/72/48/1072837248.db2.gz PLSRWZNKOXGWDN-HAVVHWLPSA-N 0 0 535.600 6.741 50 5 KKBARN CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C/C(C)=C/C=C\C=C(C)/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C ZINC000238785876 1072911843 /nfs/dbraw/zinc/91/18/43/1072911843.db2.gz OENHQHLEOONYIE-WQTSBDDFSA-N 0 0 536.888 12.606 50 5 KKBARN CCOc1ccc(/C=C2\CCCC3=C2N=c2s/c(=C/c4ccccc4[N+](=O)[O-])c(=O)n2[C@H]3c2ccc(OCC)cc2)cc1 ZINC000006234195 193873772 /nfs/dbraw/zinc/87/37/72/193873772.db2.gz BICSXDIWIPSCKD-UCIQFCIPSA-N 0 0 593.705 6.188 50 5 KKBARN COc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Br)cc2)N3)cc([N+](=O)[O-])c1 ZINC000000662646 551516210 /nfs/dbraw/zinc/51/62/10/551516210.db2.gz BLICUBGJEIWPAO-FUHWJXTLSA-N 0 0 540.296 5.475 50 5 KKBARN Cc1cccc(Oc2cc(NC(=O)c3cc4nc(-c5ccccc5)cc(C(F)(F)F)n4n3)cc([N+](=O)[O-])c2)c1 ZINC000000710965 551533342 /nfs/dbraw/zinc/53/33/42/551533342.db2.gz YSYDUEPWMMGFNA-UHFFFAOYSA-N 0 0 533.466 6.676 50 5 KKBARN COc1cc(Br)c(CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000000716131 551534240 /nfs/dbraw/zinc/53/42/40/551534240.db2.gz NKHXWBMEGLPSFS-MHZLTWQESA-N 0 0 571.424 5.109 50 5 KKBARN O=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 ZINC000000728177 551538882 /nfs/dbraw/zinc/53/88/82/551538882.db2.gz CENIXTXHUDGZPC-UHFFFAOYSA-N 0 0 528.528 6.411 50 5 KKBARN CC(C)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000732687 551539731 /nfs/dbraw/zinc/53/97/31/551539731.db2.gz DCVRBOSUGGMGEX-UHFFFAOYSA-N 0 0 501.518 5.076 50 5 KKBARN CCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000000732653 551539736 /nfs/dbraw/zinc/53/97/36/551539736.db2.gz VOYSUNHMRMADGS-UHFFFAOYSA-N 0 0 501.518 5.078 50 5 KKBARN Cc1nn(-c2ccc(C)cc2)c(NC(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C(C)C)c1-c1ccccc1 ZINC000000738920 551540017 /nfs/dbraw/zinc/54/00/17/551540017.db2.gz NGDFCQDITCHKGQ-UHFFFAOYSA-N 0 0 511.582 5.554 50 5 KKBARN Cc1ccc(C(=O)N(CC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)Cc2ccco2)cc1[N+](=O)[O-] ZINC000000743786 551541070 /nfs/dbraw/zinc/54/10/70/551541070.db2.gz POHOAVJVFKCXDK-UHFFFAOYSA-N 0 0 535.560 5.630 50 5 KKBARN COc1cc(NC(=O)c2nn3c(nc(-c4ccc(Br)cc4)cc3C(F)(F)F)c2Cl)cc([N+](=O)[O-])c1 ZINC000000845285 551548644 /nfs/dbraw/zinc/54/86/44/551548644.db2.gz FWZGFTNKAIJZFG-UHFFFAOYSA-N 0 0 570.709 6.000 50 5 KKBARN COc1ccc(CCn2cc3c(=O)n(-c4ccccc4)nc-3c3cc([N+](=O)[O-])c(Cl)cc32)cc1OC ZINC000000977888 551591409 /nfs/dbraw/zinc/59/14/09/551591409.db2.gz UHEJLBYZXMNIJU-UHFFFAOYSA-N 0 0 504.930 5.114 50 5 KKBARN COc1ccc(CCn2c(C)c(C(C)=O)c3cc(OC(=O)c4ccccc4[N+](=O)[O-])ccc32)cc1OC ZINC000000999198 551595448 /nfs/dbraw/zinc/59/54/48/551595448.db2.gz CRDWSJIURSKSQS-UHFFFAOYSA-N 0 0 502.523 5.540 50 5 KKBARN COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(Sc5ccccn5)cc([N+](=O)[O-])c4)c3n2)cc1 ZINC000001005617 551595973 /nfs/dbraw/zinc/59/59/73/551595973.db2.gz PNSPRWAGHORWQE-UHFFFAOYSA-N 0 0 548.531 6.049 50 5 KKBARN CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12C(c1cccc([N+](=O)[O-])c1)[C@]21C(C)=NN(c2ccc(C)cc2)C1=O ZINC000001022229 551597302 /nfs/dbraw/zinc/59/73/02/551597302.db2.gz PFOGYUWCHWRXFJ-VMPREFPWSA-N 0 0 507.550 5.127 50 5 KKBARN Cc1cccc(C)c1N(C(=O)c1ccc(Cl)cc1Cl)C(=O)[C@@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000001058262 551600473 /nfs/dbraw/zinc/60/04/73/551600473.db2.gz BIEHJZAEMQDBEI-RUZDIDTESA-N 0 0 542.419 5.765 50 5 KKBARN O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001065256 551602018 /nfs/dbraw/zinc/60/20/18/551602018.db2.gz YXNUWKNELKVJNT-UHFFFAOYSA-N 0 0 530.968 5.723 50 5 KKBARN COc1cc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2cccc([N+](=O)[O-])c2)c(OC)cc1Cl ZINC000001069383 551602618 /nfs/dbraw/zinc/60/26/18/551602618.db2.gz XORNXCZFKTUTLB-DEOSSOPVSA-N 0 0 519.945 5.543 50 5 KKBARN Cc1c(-c2ccc([C@@H]3C(C(=O)Nc4ccccc4)=C(C)Nc4nc5ccccc5n43)o2)cccc1[N+](=O)[O-] ZINC000001068712 551602625 /nfs/dbraw/zinc/60/26/25/551602625.db2.gz PQTFXGQUXPTZFN-HHHXNRCGSA-N 0 0 505.534 6.441 50 5 KKBARN COc1cc(OC)c(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)cc1Cl ZINC000001123093 551613409 /nfs/dbraw/zinc/61/34/09/551613409.db2.gz MYUWBVHCOBQYTQ-UHFFFAOYSA-N 0 0 540.001 5.303 50 5 KKBARN O=C(N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000001218798 551627074 /nfs/dbraw/zinc/62/70/74/551627074.db2.gz CWIMPPNNPWVYRJ-CQSZACIVSA-N 0 0 516.621 5.314 50 5 KKBARN O=C(CSc1nnc2c3sc4nc(-c5ccccc5)c5c(c4c3ncn12)CCC5)Nc1ccccc1 ZINC000001249965 551632163 /nfs/dbraw/zinc/63/21/63/551632163.db2.gz UKZFKXXXJJPQSV-UHFFFAOYSA-N 0 0 508.632 5.774 50 5 KKBARN COc1ccc(NC(=O)CSc2nnc3c4sc5nc(CC(C)C)c6c(c5c4ncn23)CCCC6)cc1 ZINC000001299617 551637857 /nfs/dbraw/zinc/63/78/57/551637857.db2.gz RPUUEOYVUYABLQ-UHFFFAOYSA-N 0 0 532.695 5.704 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 ZINC000001317392 551640961 /nfs/dbraw/zinc/64/09/61/551640961.db2.gz SSLADMRIBCDDLP-RXVVDRJESA-N 0 0 529.500 6.558 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 ZINC000001317393 551641009 /nfs/dbraw/zinc/64/10/09/551641009.db2.gz SSLADMRIBCDDLP-NQIIRXRSSA-N 0 0 529.500 6.558 50 5 KKBARN O=C(Nc1cnn(-c2c(Cl)cc(Cl)cc2Cl)c1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000001394788 551660980 /nfs/dbraw/zinc/66/09/80/551660980.db2.gz XELJWSHRKPAXPX-UHFFFAOYSA-N 0 0 502.745 7.052 50 5 KKBARN CCOc1ccc(-c2[nH]nc3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404717 551661732 /nfs/dbraw/zinc/66/17/32/551661732.db2.gz JUSCWSIJWZVXCU-XMMPIXPASA-N 0 0 519.355 5.896 50 5 KKBARN O=C(COC(=O)c1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000001777318 551697785 /nfs/dbraw/zinc/69/77/85/551697785.db2.gz BPDXGQQJSJLTIQ-UHFFFAOYSA-N 0 0 587.975 7.824 50 5 KKBARN O=C(Nc1cccc(C(F)(F)F)c1)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000001788407 551701066 /nfs/dbraw/zinc/70/10/66/551701066.db2.gz NLHJJUTVKBIUGH-UHFFFAOYSA-N 0 0 523.389 6.293 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc21)c1ccc([N+](=O)[O-])cc1 ZINC000001788303 551701078 /nfs/dbraw/zinc/70/10/78/551701078.db2.gz ARECZHSGOPBHIY-UHFFFAOYSA-N 0 0 525.742 6.266 50 5 KKBARN COc1ccc(Oc2c(=O)c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3oc2C(F)(F)F)cc1 ZINC000001807439 551704848 /nfs/dbraw/zinc/70/48/48/551704848.db2.gz XYBRIQGXIROWOV-UHFFFAOYSA-N 0 0 501.369 5.740 50 5 KKBARN CC(C)OC(=O)c1c2c(sc1NC(=O)c1cc3n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc([N+](=O)[O-])cc1)N3)CCCC2 ZINC000001811156 551705967 /nfs/dbraw/zinc/70/59/67/551705967.db2.gz UYTIPFIXSXUXHB-FXAWDEMLSA-N 0 0 577.585 6.209 50 5 KKBARN O=C(CSc1nnc2c3c4c(sc3n3c(SCC(=O)c5ccccc5)nnc3n12)CCC4)c1ccccc1 ZINC000001827679 551710547 /nfs/dbraw/zinc/71/05/47/551710547.db2.gz KMQAAPMKQMPLGC-UHFFFAOYSA-N 0 0 556.698 5.425 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3cccs3)N4)cc([N+](=O)[O-])c2)cc1 ZINC000001838690 551713072 /nfs/dbraw/zinc/71/30/72/551713072.db2.gz NMLODEOFSUUBKS-NZQKXSOJSA-N 0 0 573.553 6.956 50 5 KKBARN COc1ccc(C(=O)[C@H](OC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1 ZINC000001839709 551713803 /nfs/dbraw/zinc/71/38/03/551713803.db2.gz UXPRFHAXGYGHNE-HHHXNRCGSA-N 0 0 544.541 6.444 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3N=C(Nc3cccc(C(F)(F)F)c3)C1=N2 ZINC000001839800 551713805 /nfs/dbraw/zinc/71/38/05/551713805.db2.gz NXFSIZSYBIIPBH-MUUNZHRXSA-N 0 0 593.569 7.903 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3N=C(Nc3ccc(Cl)c(Cl)c3)C1=N2 ZINC000001852794 551715709 /nfs/dbraw/zinc/71/57/09/551715709.db2.gz MGGNQSSRAYCWBD-NDEPHWFRSA-N 0 0 594.462 8.191 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc21)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000001865020 551717743 /nfs/dbraw/zinc/71/77/43/551717743.db2.gz JNHIVNMJDZZHRS-UHFFFAOYSA-N 0 0 573.388 7.949 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3ccc(Cl)cc3)C1=N2 ZINC000001876719 551722694 /nfs/dbraw/zinc/72/26/94/551722694.db2.gz YFEJKRRAHOWEOP-NDEPHWFRSA-N 0 0 560.017 7.538 50 5 KKBARN O=C(Oc1ccc(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001882547 551724420 /nfs/dbraw/zinc/72/44/20/551724420.db2.gz OLEOFAOFWGBFSR-UHFFFAOYSA-N 0 0 511.657 5.902 50 5 KKBARN O=c1/c(=C\c2ccccc2OCc2ccccc2)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000001884131 551725049 /nfs/dbraw/zinc/72/50/49/551725049.db2.gz XSSWDKWAFVENEA-FATJQOLTSA-N 0 0 571.658 5.806 50 5 KKBARN O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000001885185 551725438 /nfs/dbraw/zinc/72/54/38/551725438.db2.gz WSGLHCKEQPBWEB-NBJHOTSESA-N 0 0 576.008 6.104 50 5 KKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)N(CCCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000001951534 551735167 /nfs/dbraw/zinc/73/51/67/551735167.db2.gz NJDYCPPXCSEOFH-XNTDXEJSSA-N 0 0 503.942 5.371 50 5 KKBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cc2ccccc2cc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000001953461 551735392 /nfs/dbraw/zinc/73/53/92/551735392.db2.gz WGWMQBRUKGLIGW-KAVGSWPWSA-N 0 0 508.490 5.960 50 5 KKBARN O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000002054734 551739383 /nfs/dbraw/zinc/73/93/83/551739383.db2.gz XXLFVQBKTVPFFX-WOJGMQOQSA-N 0 0 510.256 5.402 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl ZINC000002056192 551739880 /nfs/dbraw/zinc/73/98/80/551739880.db2.gz FTZAPTNWXAMUGB-UHFFFAOYSA-N 0 0 599.978 7.572 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000002055838 551739907 /nfs/dbraw/zinc/73/99/07/551739907.db2.gz WWJKLEWILCISQL-UHFFFAOYSA-N 0 0 513.912 7.647 50 5 KKBARN O=C(Nc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000002055836 551739912 /nfs/dbraw/zinc/73/99/12/551739912.db2.gz WKUNTJFUCGGHGC-UHFFFAOYSA-N 0 0 506.474 6.763 50 5 KKBARN Nc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc2nc(-c3ccccc3)cc(-c3ccc4c(c3)OCO4)c12 ZINC000002060758 551742371 /nfs/dbraw/zinc/74/23/71/551742371.db2.gz WSWITOPDBBWLCR-UHFFFAOYSA-N 0 0 510.531 6.102 50 5 KKBARN CCOC(=O)c1c(N[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000002071617 551747556 /nfs/dbraw/zinc/74/75/56/551747556.db2.gz HRPLMUBSPZQGOB-IBGZPJMESA-N 0 0 520.822 5.250 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000002072798 551747855 /nfs/dbraw/zinc/74/78/55/551747855.db2.gz KOFRPLBNIWRXEZ-MFUBYVTQSA-N 0 0 584.437 5.273 50 5 KKBARN COc1ccc2c3ccc(OC(=O)[C@@H](Cc4c[nH]c5ccccc45)NS(=O)(=O)c4ccc(C)cc4)c(C)c3oc(=O)c2c1 ZINC000002094485 551760471 /nfs/dbraw/zinc/76/04/71/551760471.db2.gz RQGGROYNGMIGSC-GDLZYMKVSA-N 0 0 596.661 5.548 50 5 KKBARN COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(Sc5ccc(Cl)cc5)cc([N+](=O)[O-])c4)c3n2)cc1 ZINC000002110279 551766917 /nfs/dbraw/zinc/76/69/17/551766917.db2.gz AQANFRIPVJEMFV-UHFFFAOYSA-N 0 0 581.988 7.308 50 5 KKBARN CCOc1cc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 ZINC000002144900 551775728 /nfs/dbraw/zinc/77/57/28/551775728.db2.gz TXAYYCWYBSIUSA-OYKKKHCWSA-N 0 0 520.969 6.694 50 5 KKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2noc(-c3cccnc3Oc3ccccc3)n2)cc1 ZINC000002162713 551781107 /nfs/dbraw/zinc/78/11/07/551781107.db2.gz BCHAUYJNAOEGPD-UHFFFAOYSA-N 0 0 520.423 7.310 50 5 KKBARN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)occ(-c1ccc([N+](=O)[O-])cc1)c2=O ZINC000002194393 551791580 /nfs/dbraw/zinc/79/15/80/551791580.db2.gz XTACNEDUYWITPI-VWLOTQADSA-N 0 0 530.533 5.615 50 5 KKBARN C=C(/N=c1/c(C(=O)OCC)cc2c(nc3c(C)cccn3c2=O)n1CCCOCC)c1ccc(C(C)(C)C)cc1 ZINC000002199439 551792469 /nfs/dbraw/zinc/79/24/69/551792469.db2.gz HLFORRNMIQJUEL-IYOYZZHUSA-N 0 0 542.680 5.430 50 5 KKBARN O=C(COC(=O)c1c2ccccc2nc2c1CCCC2)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000002216457 551795222 /nfs/dbraw/zinc/79/52/22/551795222.db2.gz XLPDAVISCSMNOI-UHFFFAOYSA-N 0 0 516.937 6.507 50 5 KKBARN CCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(C)cc2)c3=O)cc1 ZINC000002246470 551799808 /nfs/dbraw/zinc/79/98/08/551799808.db2.gz RQPMOVFBVJDQLV-UHFFFAOYSA-N 0 0 503.562 5.125 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccccc2Cl)c(=O)n1Cc1ccc(Cl)cc1 ZINC000002246087 551799835 /nfs/dbraw/zinc/79/98/35/551799835.db2.gz IZCWHPYBXBBLHC-UHFFFAOYSA-N 0 0 500.389 6.006 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c(=O)n1Cc1ccccc1Cl ZINC000002246740 551800076 /nfs/dbraw/zinc/80/00/76/551800076.db2.gz MGRLGZJQJCLFTC-UHFFFAOYSA-N 0 0 509.953 5.082 50 5 KKBARN Cc1ccc(Cn2c(C)nc3c(c4nc5ccccc5nc4n3-c3ccc(Br)cc3)c2=O)cc1 ZINC000002246966 551800256 /nfs/dbraw/zinc/80/02/56/551800256.db2.gz PRHXJRLXVBSJQI-UHFFFAOYSA-N 0 0 510.395 5.711 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000002248362 551800684 /nfs/dbraw/zinc/80/06/84/551800684.db2.gz MQCYLVRRGGEEJH-LAUBZIAYSA-N 0 0 534.637 5.113 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000002248360 551800687 /nfs/dbraw/zinc/80/06/87/551800687.db2.gz MQCYLVRRGGEEJH-HDFSHUSISA-N 0 0 534.637 5.113 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(F)c(Cl)c2)c(=O)n1Cc1ccccc1Cl ZINC000002249395 551801132 /nfs/dbraw/zinc/80/11/32/551801132.db2.gz NSQOIJWBPROUCP-UHFFFAOYSA-N 0 0 504.352 6.086 50 5 KKBARN COc1ccc2c3ccc(OC(=O)[C@H](NC(=O)OCc4ccccc4)c4ccccc4)cc3oc(=O)c2c1 ZINC000002264411 551804360 /nfs/dbraw/zinc/80/43/60/551804360.db2.gz VLUNEHIAOXVAIW-HHHXNRCGSA-N 0 0 509.514 5.528 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3ccccc3)C1=N2 ZINC000002284661 551806715 /nfs/dbraw/zinc/80/67/15/551806715.db2.gz RSTHWAQKWRIXLS-MUUNZHRXSA-N 0 0 525.572 6.884 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Cl)cc21)c1cccc([N+](=O)[O-])c1 ZINC000002284773 551806735 /nfs/dbraw/zinc/80/67/35/551806735.db2.gz WGEMZTSGZDKHHE-UHFFFAOYSA-N 0 0 525.742 6.266 50 5 KKBARN Cc1oc2cc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc2c(=O)c1Oc1ccc(Br)cc1 ZINC000002300430 551807773 /nfs/dbraw/zinc/80/77/73/551807773.db2.gz IIOXFCWKZOKQRN-UHFFFAOYSA-N 0 0 513.256 6.265 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@@H]1c1cccs1 ZINC000002303295 551808410 /nfs/dbraw/zinc/80/84/10/551808410.db2.gz RTBDUOAQAGYXMZ-GTWFGUSFSA-N 0 0 510.640 5.166 50 5 KKBARN Cc1cccc(-n2c(=O)c3c4c(sc3nc2SCC(=O)c2ccc([N+](=O)[O-])cc2)COC(C)(C)C4)c1 ZINC000002236754 552082956 /nfs/dbraw/zinc/08/29/56/552082956.db2.gz PSVQFIKTVHAIFS-UHFFFAOYSA-N 0 0 521.620 5.490 50 5 KKBARN CCOC(=O)C1=C(n2cnc3c(c4nc5ccccc5nc4n3Cc3ccccc3)c2=O)S[C@@H]2CCCC[C@@H]12 ZINC000002310753 552090989 /nfs/dbraw/zinc/09/09/89/552090989.db2.gz WAOKOPMMMKSWFQ-DENIHFKCSA-N 0 0 537.645 5.380 50 5 KKBARN O=c1c2ccccc2nc(Cc2cccc([N+](=O)[O-])c2)n1-c1cc(Br)ccc1Br ZINC000002352866 552100281 /nfs/dbraw/zinc/10/02/81/552100281.db2.gz XGQUCUSASPDAIN-UHFFFAOYSA-N 0 0 515.161 5.410 50 5 KKBARN O=[N+]([O-])c1ccc(COc2ccc(-c3n[nH]c(C(F)(F)F)c3-c3ccc(Br)cc3)c(O)c2)cc1 ZINC000002428062 552117198 /nfs/dbraw/zinc/11/71/98/552117198.db2.gz ZHGQZJSLDNFTRO-UHFFFAOYSA-N 0 0 534.288 6.718 50 5 KKBARN CCn1c2ccccc2c2cc(-n3c4nc5ccccc5nc4c4c3nc(C)n(CCCOC)c4=O)ccc21 ZINC000002445463 552121016 /nfs/dbraw/zinc/12/10/16/552121016.db2.gz BGWDWUAIRFHJPC-UHFFFAOYSA-N 0 0 516.605 5.756 50 5 KKBARN O=C(Oc1cn(CCc2ccccc2)c2nc(-c3cccs3)n3c4ccccc4nc3c12)c1cccs1 ZINC000002447220 552121730 /nfs/dbraw/zinc/12/17/30/552121730.db2.gz IHNDVUKLVSAEAL-UHFFFAOYSA-N 0 0 520.639 7.089 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2cc(C)cc(C)c2)c(=O)n1-c1sc2c(c1C(=O)OC)CCCC2 ZINC000002605172 552135743 /nfs/dbraw/zinc/13/57/43/552135743.db2.gz CRBSVXWPXWHRQJ-UHFFFAOYSA-N 0 0 563.683 6.179 50 5 KKBARN COc1ccc(C(=O)Nc2ccccc2Nc2cc(-c3ccc([N+](=O)[O-])cc3)nn2-c2ccccc2)cc1 ZINC000002631707 552140049 /nfs/dbraw/zinc/14/00/49/552140049.db2.gz ZSCLLWATVKRWRG-UHFFFAOYSA-N 0 0 505.534 6.452 50 5 KKBARN O=[N+]([O-])c1ccc(Sc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)cc1C(F)(F)F ZINC000002644317 552144349 /nfs/dbraw/zinc/14/43/49/552144349.db2.gz BIPFQQHNUKBIHF-HXUWFJFHSA-N 0 0 500.458 5.858 50 5 KKBARN Cc1cc(Oc2cc(NC(=O)c3ccc(COc4ccccc4Cl)cc3)cc([N+](=O)[O-])c2)ccc1Cl ZINC000002735256 552169535 /nfs/dbraw/zinc/16/95/35/552169535.db2.gz BOBAZTGVJPDJET-UHFFFAOYSA-N 0 0 523.372 7.834 50 5 KKBARN Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1 ZINC000002735589 552169929 /nfs/dbraw/zinc/16/99/29/552169929.db2.gz NHWZXPDKPUHTPG-UHFFFAOYSA-N 0 0 548.472 5.266 50 5 KKBARN CCOc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(Br)c1OCc1cccc(C)c1 ZINC000002740625 552171732 /nfs/dbraw/zinc/17/17/32/552171732.db2.gz DKQFAMJNDRGFIJ-NHDPSOOVSA-N 0 0 571.811 6.641 50 5 KKBARN Cc1cc(Oc2cc(NC(=O)c3ccc(COc4ccccc4Br)o3)cc([N+](=O)[O-])c2)ccc1Cl ZINC000002743684 552172428 /nfs/dbraw/zinc/17/24/28/552172428.db2.gz XHGJUFDDHAZJNN-UHFFFAOYSA-N 0 0 557.784 7.536 50 5 KKBARN O=C1c2cc(I)ccc2N[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)N1c1ccc(Cl)cc1 ZINC000002746129 552173678 /nfs/dbraw/zinc/17/36/78/552173678.db2.gz HQCLKIGGYARMNO-QHCPKHFHSA-N 0 0 571.758 6.884 50 5 KKBARN COc1cc(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002746883 552174054 /nfs/dbraw/zinc/17/40/54/552174054.db2.gz SBSPFVFUDYTFQS-UHFFFAOYSA-N 0 0 542.504 5.692 50 5 KKBARN CCOC(=O)c1c(NC(=O)c2ccc(Oc3cc(Oc4cccc(Cl)c4)cc([N+](=O)[O-])c3)cc2)sc2c1CCCC2 ZINC000002756698 552178376 /nfs/dbraw/zinc/17/83/76/552178376.db2.gz MDYHBUOHVPBKKE-UHFFFAOYSA-N 0 0 593.057 8.202 50 5 KKBARN CCOC(=O)c1c(C)c(C(=O)Nc2cccc(Cl)c2C)sc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000002772174 552185500 /nfs/dbraw/zinc/18/55/00/552185500.db2.gz OXAPUDWELQDRQD-UHFFFAOYSA-N 0 0 515.975 5.916 50 5 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CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccc([N+](=O)[O-])c4)CCC[C@H]3[C@@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000008455437 553072550 /nfs/dbraw/zinc/07/25/50/553072550.db2.gz MKHOQEPBUQNZRU-FUSANKIHSA-N 0 0 534.960 5.810 50 5 KKBARN COc1ccc(CNC(=O)c2cc(-c3ccc(OC)cc3)nc3n[nH]c(-c4cccc([N+](=O)[O-])c4)c32)cc1 ZINC000008607559 553098959 /nfs/dbraw/zinc/09/89/59/553098959.db2.gz CLCQIKCSFOEXQP-UHFFFAOYSA-N 0 0 509.522 5.147 50 5 KKBARN O=C(c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1 ZINC000008628189 553104741 /nfs/dbraw/zinc/10/47/41/553104741.db2.gz DCZVRPXQRICYMO-UHFFFAOYSA-N 0 0 544.917 6.280 50 5 KKBARN O=c1oc2cc(OCc3ccc([N+](=O)[O-])cc3)cc(OCc3ccc([N+](=O)[O-])cc3)c2c2c1CCCC2 ZINC000008809481 553147973 /nfs/dbraw/zinc/14/79/73/553147973.db2.gz MTTUZPZVCJNMOW-UHFFFAOYSA-N 0 0 502.479 5.646 50 5 KKBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1 ZINC000008816322 553151787 /nfs/dbraw/zinc/15/17/87/553151787.db2.gz DUPMRUDRSQREKR-GSSZYLCVSA-N 0 0 502.659 5.882 50 5 KKBARN O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 ZINC000008816340 553151851 /nfs/dbraw/zinc/15/18/51/553151851.db2.gz CXKCYEOADNPKKG-YRNVUSSQSA-N 0 0 511.409 5.876 50 5 KKBARN Cc1oc2cc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc([N+](=O)[O-])cc1 ZINC000008952447 553193986 /nfs/dbraw/zinc/19/39/86/553193986.db2.gz FLXKCXNYAWIORB-NRFANRHFSA-N 0 0 510.543 5.521 50 5 KKBARN Cc1cc(Oc2cc(NC(=O)c3cc4nc(-c5ccccc5)cc(C)n4n3)cc([N+](=O)[O-])c2)ccc1Cl ZINC000009008508 553198832 /nfs/dbraw/zinc/19/88/32/553198832.db2.gz ZQWLCDVMMMZNEQ-UHFFFAOYSA-N 0 0 513.941 6.619 50 5 KKBARN Cc1cc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)n(-c2nc3ccccc3n2Cc2ccccc2Cl)n1 ZINC000009015193 553200369 /nfs/dbraw/zinc/20/03/69/553200369.db2.gz XXZRZKBBIOYVSE-UHFFFAOYSA-N 0 0 500.946 5.701 50 5 KKBARN O=C(C1=C2C(O)N(c3cccc4ccccc43)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000009319402 553241564 /nfs/dbraw/zinc/24/15/64/553241564.db2.gz UNVCFEQCMWMNQQ-VIJSPRBVSA-N 0 0 515.525 5.146 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1 ZINC000009334427 553243332 /nfs/dbraw/zinc/24/33/32/553243332.db2.gz VPLAHASCFMTGNF-MDWZMJQESA-N 0 0 509.303 5.128 50 5 KKBARN O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2 ZINC000009348447 553244807 /nfs/dbraw/zinc/24/48/07/553244807.db2.gz YBUCFPKCBIGDDT-MFIPAATESA-N 0 0 516.920 5.687 50 5 KKBARN COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009374434 553250744 /nfs/dbraw/zinc/25/07/44/553250744.db2.gz VZHMZZKTCMYZDK-SRZZPIQSSA-N 0 0 513.453 5.185 50 5 KKBARN COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])CC2 ZINC000009391261 553253950 /nfs/dbraw/zinc/25/39/50/553253950.db2.gz GTZMTZSYIZHFTG-QFIPXVFZSA-N 0 0 500.910 5.223 50 5 KKBARN Cc1ccccc1-n1c(=S)sc2c3nc4ccccc4n3c(SCc3nc4ccccc4[nH]3)nc21 ZINC000009474151 553271562 /nfs/dbraw/zinc/27/15/62/553271562.db2.gz FFJDZDLGLLZORJ-UHFFFAOYSA-N 0 0 510.673 7.094 50 5 KKBARN COc1cc(OC)c(OC)cc1/C=C/c1nc2cc3ccccc3cc2c(=O)n1-c1ccc(C)c(Cl)c1 ZINC000009489913 553273241 /nfs/dbraw/zinc/27/32/41/553273241.db2.gz QESGNSYUPJIAEQ-ZRDIBKRKSA-N 0 0 512.993 6.697 50 5 KKBARN Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2cccc(C)c2C)c1 ZINC000011852490 553345125 /nfs/dbraw/zinc/34/51/25/553345125.db2.gz DIFDODYNSIFNJR-UHFFFAOYSA-N 0 0 544.637 5.070 50 5 KKBARN CC(=O)N1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2-c2nc3ccccc3s2)C1 ZINC000012378174 553361807 /nfs/dbraw/zinc/36/18/07/553361807.db2.gz PMZZJGNFBNZQPP-UHFFFAOYSA-N 0 0 513.000 5.743 50 5 KKBARN Cc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 ZINC000012500345 553382301 /nfs/dbraw/zinc/38/23/01/553382301.db2.gz USMXNXYURKGOAF-UHFFFAOYSA-N 0 0 508.528 5.663 50 5 KKBARN COc1cc(NC(=O)COC(=O)c2c3ccccc3nc3c2C[C@H](C(C)(C)C)CC3)c(C)cc1[N+](=O)[O-] ZINC000012540482 553388897 /nfs/dbraw/zinc/38/88/97/553388897.db2.gz XQPDKRXYNITUPC-QGZVFWFLSA-N 0 0 505.571 5.407 50 5 KKBARN C[C@@H](OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000012542756 553390870 /nfs/dbraw/zinc/39/08/70/553390870.db2.gz SIKZQQWGVDRYDE-AEBPFMNOSA-N 0 0 510.974 5.110 50 5 KKBARN O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 ZINC000012546898 553392215 /nfs/dbraw/zinc/39/22/15/553392215.db2.gz BRNHPYNFAQRWCR-QHCPKHFHSA-N 0 0 506.408 5.516 50 5 KKBARN O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000012559662 553394206 /nfs/dbraw/zinc/39/42/06/553394206.db2.gz KOSDZVKENJHQKY-BTPFZMORSA-N 0 0 516.941 6.593 50 5 KKBARN Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c2ccccc2)cc1Cl ZINC000012566879 553397381 /nfs/dbraw/zinc/39/73/81/553397381.db2.gz AZUOVBZVLPIBGA-AREMUKBSSA-N 0 0 522.001 6.330 50 5 KKBARN CCN1CCN([P@](=Nc2cc([N+](=O)[O-])ccc2OC)(c2c(C)nn(-c3ccccc3)c2C)C(C)(C)C)CC1 ZINC000012579238 553398863 /nfs/dbraw/zinc/39/88/63/553398863.db2.gz AINKOLQFKJWBFA-KXQOOQHDSA-N 0 0 538.633 5.915 50 5 KKBARN Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c2ccccc2)c1 ZINC000012654836 553410383 /nfs/dbraw/zinc/41/03/83/553410383.db2.gz ABMYDLKVHJAAGE-MHZLTWQESA-N 0 0 501.583 5.985 50 5 KKBARN CC(C)(C)[C@H]1Cc2c(nc3ccccc3c2C(=O)OCc2ccc([N+](=O)[O-])cc2)/C(=C\c2cccs2)C1 ZINC000012657980 553411017 /nfs/dbraw/zinc/41/10/17/553411017.db2.gz XXNWCALECOEGSK-OYQOIYBLSA-N 0 0 512.631 7.711 50 5 KKBARN Cc1ccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000012659725 553411485 /nfs/dbraw/zinc/41/14/85/553411485.db2.gz OUJFSSPHEXFVAT-GOSISDBHSA-N 0 0 514.003 5.038 50 5 KKBARN CC(C)[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2 ZINC000012682455 553412733 /nfs/dbraw/zinc/41/27/33/553412733.db2.gz DCGXMVGQDNYEIX-RUZDIDTESA-N 0 0 513.015 6.688 50 5 KKBARN COc1cccc(CN(C)C(=O)c2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1OC ZINC000013098348 553446968 /nfs/dbraw/zinc/44/69/68/553446968.db2.gz AECPOGNOBXWDOB-UHFFFAOYSA-N 0 0 506.502 6.054 50 5 KKBARN Cc1csc(Sc2ccc(C(=O)O[C@@H](C)C(=O)Nc3ncc(Cl)cc3Cl)cc2[N+](=O)[O-])n1 ZINC000013098270 553447005 /nfs/dbraw/zinc/44/70/05/553447005.db2.gz AZFUJSBBKJYTOV-JTQLQIEISA-N 0 0 513.384 5.397 50 5 KKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H](c1ccc(OC(F)F)cc1)N1c3ccccc3NC(=O)C1=N2 ZINC000013132626 553451663 /nfs/dbraw/zinc/45/16/63/553451663.db2.gz IAAAUSNGMMMLMM-JOCHJYFZSA-N 0 0 516.464 5.932 50 5 KKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)N(CCN1C(=O)c2cccc3cccc(c32)C1=O)c1cccc(F)c1 ZINC000013301229 553457774 /nfs/dbraw/zinc/45/77/74/553457774.db2.gz LOETXDUXCQBUHF-BUHFOSPRSA-N 0 0 509.493 5.230 50 5 KKBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000013526863 553469342 /nfs/dbraw/zinc/46/93/42/553469342.db2.gz VNUQCOCQWYGQSL-VIFPVBQESA-N 0 0 513.778 5.268 50 5 KKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cccc(COc4cccc(Br)c4)c3)nc12 ZINC000013643628 553479435 /nfs/dbraw/zinc/47/94/35/553479435.db2.gz MHFCKNCZMAQHCC-UHFFFAOYSA-N 0 0 516.424 6.513 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc3c4c(ncn3n2)OC2=C(CCC/C2=C\c2ccccc2)[C@@H]4c2ccccc2)cc1 ZINC000013643619 553479467 /nfs/dbraw/zinc/47/94/67/553479467.db2.gz RHVUYCUACUDVRW-GRVBVBMHSA-N 0 0 513.557 6.745 50 5 KKBARN CCOc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)cc1 ZINC000013643685 553479476 /nfs/dbraw/zinc/47/94/76/553479476.db2.gz PWHNTTQNLNURHF-UHFFFAOYSA-N 0 0 507.522 6.371 50 5 KKBARN CCC1=NN(c2ccccc2)[C@@]2(SC(c3ccc([N+](=O)[O-])cc3)=NN2c2ccccc2)c2ccccc21 ZINC000013658369 553480618 /nfs/dbraw/zinc/48/06/18/553480618.db2.gz GCRNUHJCCFMUFE-LJAQVGFWSA-N 0 0 505.603 6.955 50 5 KKBARN O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000013839301 553493147 /nfs/dbraw/zinc/49/31/47/553493147.db2.gz BHHMCIPFHJIFBA-UHFFFAOYSA-N 0 0 500.388 7.645 50 5 KKBARN COc1ccc(C(=O)NC(=Cc2ccc([N+](=O)[O-])cc2)c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1OC ZINC000015685772 553534487 /nfs/dbraw/zinc/53/44/87/553534487.db2.gz AEXFFKUAHGOVGR-RGVLZGJSSA-N 0 0 512.444 5.435 50 5 KKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc32)n1-c1cccc(C)c1 ZINC000015981899 553548975 /nfs/dbraw/zinc/54/89/75/553548975.db2.gz OLJDOBKGRSHKNA-UHFFFAOYSA-N 0 0 514.567 5.372 50 5 KKBARN CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 ZINC000016138901 553555580 /nfs/dbraw/zinc/55/55/80/553555580.db2.gz HQGZUOMEQXGVEY-RUZDIDTESA-N 0 0 503.971 5.838 50 5 KKBARN COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000016383598 553561750 /nfs/dbraw/zinc/56/17/50/553561750.db2.gz BBXYTFJBYGTIJG-DEOSSOPVSA-N 0 0 520.925 5.160 50 5 KKBARN CCOCCCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccc(F)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000016650833 553571072 /nfs/dbraw/zinc/57/10/72/553571072.db2.gz JJHVMDDCMCROCO-UHFFFAOYSA-N 0 0 525.577 5.042 50 5 KKBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc4ccccc4c3)nn2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020133694 553592254 /nfs/dbraw/zinc/59/22/54/553592254.db2.gz KRPXNZFSMKGNTL-HSZRJFAPSA-N 0 0 501.568 5.484 50 5 KKBARN C[C@@H]1N(C)c2cc(NC(=O)c3cccs3)c([P@@](=O)(Nc3ccc([N+](=O)[O-])cc3)N3CCOCC3)cc2C1(C)C ZINC000017595783 553598474 /nfs/dbraw/zinc/59/84/74/553598474.db2.gz DPRUJUNHAFZBDE-DCDFMGFMSA-N 0 0 569.624 5.287 50 5 KKBARN CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)OC ZINC000070670155 553600668 /nfs/dbraw/zinc/60/06/68/553600668.db2.gz QUHKMDJLJIBVDI-JMKRLCIKSA-N 0 0 574.715 5.237 50 5 biogenic KKBARN O=C(Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1)c1cccc([N+](=O)[O-])c1 ZINC000017976095 553601120 /nfs/dbraw/zinc/60/11/20/553601120.db2.gz QXCDUSSKTXRFRJ-SALAOISXSA-N 0 0 516.509 5.211 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000018045209 553602193 /nfs/dbraw/zinc/60/21/93/553602193.db2.gz XROAXZMEDVJKCF-QHAWAJNXSA-N 0 0 502.285 5.092 50 5 KKBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCCC2)cc2c1OCCO2 ZINC000079189768 553667263 /nfs/dbraw/zinc/66/72/63/553667263.db2.gz MBCZQQWYIAJMAU-UHFFFAOYSA-N 0 0 515.566 6.062 50 5 biogenic KKBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCCC2)ccc1OC(C)C ZINC000079192586 553668687 /nfs/dbraw/zinc/66/86/87/553668687.db2.gz VYBWSDQNXQMJHU-UHFFFAOYSA-N 0 0 515.610 7.078 50 5 biogenic KKBARN COc1cc(-c2c3oc4c(ccc(O)c4C)c3nc3c2c(=O)[nH]n3C2CCCCCC2)cc2c1OCCO2 ZINC000079483219 553672730 /nfs/dbraw/zinc/67/27/30/553672730.db2.gz NNWZOAYTHKAJPV-UHFFFAOYSA-N 0 0 515.566 6.392 50 5 KKBARN Cc1ccc(OCc2ccc(C(=O)Nc3cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c3)o2)c([N+](=O)[O-])c1 ZINC000020602151 553677586 /nfs/dbraw/zinc/67/75/86/553677586.db2.gz UAVJFEKLFPNMQA-UHFFFAOYSA-N 0 0 524.526 5.458 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)CC)CC4)n3c2)c1 ZINC000085410149 553680281 /nfs/dbraw/zinc/68/02/81/553680281.db2.gz GYEZZLFYOIQYME-UHFFFAOYSA-N 0 0 513.598 5.029 50 5 KKBARN COc1ccccc1/C=C\C=C1\C(=O)N(c2cc(C)cc(C)c2)[C@@H](c2cccc([N+](=O)[O-])c2)S1(=O)=O ZINC000020662747 553685551 /nfs/dbraw/zinc/68/55/51/553685551.db2.gz NRWGNCDBOHSHDZ-KJZJXLLRSA-N 0 0 504.564 5.278 50 5 KKBARN O=c1oc2ccc3ccccc3c2cc1-c1csc(-c2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1 ZINC000089851177 553694365 /nfs/dbraw/zinc/69/43/65/553694365.db2.gz XADDNQDLDLHRQS-UHFFFAOYSA-N 0 0 514.631 8.527 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc([N+](=O)[O-])c2)c1 ZINC000020767529 553697792 /nfs/dbraw/zinc/69/77/92/553697792.db2.gz WXXIIEVECHWUPI-SANMLTNESA-N 0 0 517.582 6.559 50 5 KKBARN Cc1nnc(S[C@H](C[N+](=O)[O-])c2ccccc2OCc2ccc(Cl)cc2Cl)n1-c1ccccc1 ZINC000095471412 553701456 /nfs/dbraw/zinc/70/14/56/553701456.db2.gz CUVMQECXSKIGNR-HSZRJFAPSA-N 0 0 515.422 6.572 50 5 KKBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2ncc(C(=O)Nc3ccc(F)cc3)c2N1 ZINC000020940717 553704892 /nfs/dbraw/zinc/70/48/92/553704892.db2.gz ZEYMJBYSQBAIOD-XMMPIXPASA-N 0 0 512.501 5.110 50 5 KKBARN O=c1c2ccccc2c(=O)c2c3[nH]c4c(c3ccc12)c1c2ccc3c(=O)c5ccccc5c(=O)c3c2[nH]c1c1c(=O)c2ccccc2c(=O)c41 ZINC000095866592 553714207 /nfs/dbraw/zinc/71/42/07/553714207.db2.gz DCYIADGZPJOOFN-UHFFFAOYSA-N 0 0 646.614 6.349 50 5 KKBARN O=C1c2ccccc2C(=CNc2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1c1cc(Cl)ccc1N1CCOCC1 ZINC000096022034 553718874 /nfs/dbraw/zinc/71/88/74/553718874.db2.gz FRYYTOLXJYWVRU-HKWRFOASSA-N 0 0 539.375 5.378 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1[N+](=O)[O-])N1c3ccccc3N=C(N3CCN(c4ccc(F)cc4)CC3)C1=N2 ZINC000096022065 553719096 /nfs/dbraw/zinc/71/90/96/553719096.db2.gz OTXVKVYOYPLEHG-YTTGMZPUSA-N 0 0 612.669 6.733 50 5 KKBARN Cc1nn(-c2ccc(S(=O)(=O)c3ccc(C(C)C)cc3)cc2)c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)N1c3ccccc3NC(=O)C1=N2 ZINC000096022048 553719143 /nfs/dbraw/zinc/71/91/43/553719143.db2.gz QZIIULPEXRMRHI-WJOKGBTCSA-N 0 0 632.702 7.286 50 5 KKBARN CCCn1nc2ccccc2c1[P@@](=Nc1cc([N+](=O)[O-])ccc1OC)(Oc1cccc(Br)c1)C(C)(C)C ZINC000096022517 553721500 /nfs/dbraw/zinc/72/15/00/553721500.db2.gz SEBRMAOAYITIGA-DIPNUNPCSA-N 0 0 585.439 8.076 50 5 KKBARN CCn1c2ccccc2c2cc([P@@](=Nc3cc([N+](=O)[O-])ccc3C)(Oc3ccc(Br)cc3Br)C(C)(C)C)ccc21 ZINC000096022704 553722323 /nfs/dbraw/zinc/72/23/23/553722323.db2.gz RCRBTMHLSWBFPX-RRHRGVEJSA-N 0 0 683.381 10.507 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000096022736 553722600 /nfs/dbraw/zinc/72/26/00/553722600.db2.gz CSEVLRDDKRAYBV-MRAXCHOJSA-N 0 0 612.599 5.685 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@@H]2[C@H]1c1ccc(Br)cc1 ZINC000096022818 553722833 /nfs/dbraw/zinc/72/28/33/553722833.db2.gz ZDNBRCBWQVHZMF-UQBOJQRSSA-N 0 0 629.736 8.210 50 5 KKBARN C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C ZINC000096173501 553727215 /nfs/dbraw/zinc/72/72/15/553727215.db2.gz SFMJNHNUOVADRW-UHFFFAOYSA-N 0 0 524.602 5.010 50 5 in-vitro KKBARN CC(C)CC(=O)N1CCN(Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000096294120 553747503 /nfs/dbraw/zinc/74/75/03/553747503.db2.gz ROFGUJQFKXFGEO-UHFFFAOYSA-N 0 0 515.589 5.406 50 5 KKBARN CCc1nc(CC(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317941 553751052 /nfs/dbraw/zinc/75/10/52/553751052.db2.gz WAUQVDPSLMRSDN-UHFFFAOYSA-N 0 0 522.049 5.352 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1)c1c3nc(-c4ccc([N+](=O)[O-])cc4)nn3cnc1O2 ZINC000022824320 553752205 /nfs/dbraw/zinc/75/22/05/553752205.db2.gz LWWMUAIMIWBGCH-HSZRJFAPSA-N 0 0 501.506 5.480 50 5 KKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cnn4c3N[C@H](c3ccccc3)C[C@H]4C(F)F)nc12 ZINC000022825588 553752785 /nfs/dbraw/zinc/75/27/85/553752785.db2.gz LWXWOEDQRNVEOK-IRXDYDNUSA-N 0 0 502.554 5.731 50 5 KKBARN Cc1ccc(C(=O)OC[C@@H]2O[C@@H](n3ccc4cc([N+](=O)[O-])ccc43)C[C@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000096592595 553756380 /nfs/dbraw/zinc/75/63/80/553756380.db2.gz KABXSTONSVBGHP-KWXIBIRDSA-N 0 0 514.534 5.536 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4ccccc4OC)CCC[C@@H]3[C@@H]2c2ccccc2OC)n1 ZINC000096593697 553756634 /nfs/dbraw/zinc/75/66/34/553756634.db2.gz RQZOHTMFBHCNSE-CISPZFJZSA-N 0 0 515.570 5.265 50 5 KKBARN Brc1c2ccc(n2)c(-c2ccccc2)c2ccc(n2)c(Br)c2ccc([nH]2)c(-c2ccccc2)c2ccc1[nH]2 ZINC000096914191 553757976 /nfs/dbraw/zinc/75/79/76/553757976.db2.gz VOXHYLCPLUKQCY-UHFFFAOYSA-N 0 0 620.348 9.729 50 5 KKBARN CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(OC)cc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000023279572 553771751 /nfs/dbraw/zinc/77/17/51/553771751.db2.gz UMPPQJPQBVNXRY-QYRZKEDASA-N 0 0 522.557 5.319 50 5 KKBARN O=[N+]([O-])c1cccc(Cn2nc(-c3cccc(Br)c3)c(Cl)c2-c2cccc(Br)c2)c1 ZINC000097947973 553790264 /nfs/dbraw/zinc/79/02/64/553790264.db2.gz AIXDVERUQYWOKF-UHFFFAOYSA-N 0 0 547.634 7.352 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc21)c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000097948398 553793588 /nfs/dbraw/zinc/79/35/88/553793588.db2.gz BBKNHTNMNJOLSC-UHFFFAOYSA-N 0 0 566.953 6.722 50 5 KKBARN Cc1ccc(-c2csc(NC(=O)CN3CCN(C(=O)c4sc5cc([N+](=O)[O-])ccc5c4Cl)CC3)n2)cc1C ZINC000097948428 553793874 /nfs/dbraw/zinc/79/38/74/553793874.db2.gz GVGHKNXKQBHXJM-UHFFFAOYSA-N 0 0 570.096 5.600 50 5 KKBARN Cc1oc2cc(OC(=O)[C@@H](CC(C)C)NC(=O)OCc3ccccc3)ccc2c(=O)c1-c1ccc([N+](=O)[O-])cc1 ZINC000097949629 553802608 /nfs/dbraw/zinc/80/26/08/553802608.db2.gz UCDAEUUPWYPHHL-RUZDIDTESA-N 0 0 544.560 5.923 50 5 KKBARN COc1ccc2cc(-c3cc(C(=O)OCC(=O)Nc4ccc([N+](=O)[O-])cc4)c4ccccc4n3)ccc2c1 ZINC000025388968 553806718 /nfs/dbraw/zinc/80/67/18/553806718.db2.gz UUESIZJLEPSITG-UHFFFAOYSA-N 0 0 507.502 5.767 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Br)cc1 ZINC000097951131 553807277 /nfs/dbraw/zinc/80/72/77/553807277.db2.gz CEJLJSOTADIDOH-OAQYLSRUSA-N 0 0 529.188 6.111 50 5 KKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000025579113 553811506 /nfs/dbraw/zinc/81/15/06/553811506.db2.gz WIJHUSPPBRTQLC-GBXCKJPGSA-N 0 0 510.344 5.617 50 5 KKBARN CC[C@@H](C)N(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)CC)cc1 ZINC000025783340 553813875 /nfs/dbraw/zinc/81/38/75/553813875.db2.gz UFSGGAMGRSTKLK-BGYRXZFFSA-N 0 0 518.570 6.394 50 5 KKBARN CCOCCCn1cc(OC(=O)c2ccc(F)cc2)c2c3nc4ccccc4n3c(-c3ccc(F)cc3)nc21 ZINC000097954966 553826737 /nfs/dbraw/zinc/82/67/37/553826737.db2.gz YQCAPBGZYCBERJ-UHFFFAOYSA-N 0 0 526.543 6.428 50 5 KKBARN Cc1c(Cl)cccc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000027521082 553827398 /nfs/dbraw/zinc/82/73/98/553827398.db2.gz ZDRNGHRNROBBOY-BKUYFWCQSA-N 0 0 514.763 5.729 50 5 KKBARN Cc1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000027521008 553827404 /nfs/dbraw/zinc/82/74/04/553827404.db2.gz QMKFVSWWPNYDTN-NDENLUEZSA-N 0 0 514.763 5.729 50 5 KKBARN Cc1cc(Cl)ccc1NC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br ZINC000027521665 553828145 /nfs/dbraw/zinc/82/81/45/553828145.db2.gz HNDVGGHLBROTGF-FYJGNVAPSA-N 0 0 514.763 5.729 50 5 KKBARN Cc1cc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cccc(Cl)c2)ccc1Br ZINC000027522033 553828409 /nfs/dbraw/zinc/82/84/09/553828409.db2.gz YYTXCVSSNVIAAW-MTJSOVHGSA-N 0 0 514.763 5.729 50 5 KKBARN CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000027522231 553828818 /nfs/dbraw/zinc/82/88/18/553828818.db2.gz UDQZHSUMRDGZQH-FMCGGJTJSA-N 0 0 512.393 6.609 50 5 KKBARN Cc1ccc2c(c1)c(=O)c1ccccc1n2CC(=O)Nc1cc(Sc2ccc(F)cc2)cc([N+](=O)[O-])c1 ZINC000027533602 553832325 /nfs/dbraw/zinc/83/23/25/553832325.db2.gz SCXVRHRTLDZTJT-UHFFFAOYSA-N 0 0 513.550 6.300 50 5 KKBARN CCCCc1ccc(-c2nc3ccccc3c(Nc3cc(Oc4ccc(F)cc4)cc([N+](=O)[O-])c3)n2)cc1 ZINC000027533563 553832390 /nfs/dbraw/zinc/83/23/90/553832390.db2.gz NSNPJNVTCRAPQO-UHFFFAOYSA-N 0 0 508.553 8.223 50 5 KKBARN COc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OC)C1c1cccc([N+](=O)[O-])c1 ZINC000027552705 553834959 /nfs/dbraw/zinc/83/49/59/553834959.db2.gz REKMNEQEAGFZLC-UHFFFAOYSA-N 0 0 528.565 5.124 50 5 KKBARN Cc1ccc(C2=Nc3ccccc3N3[C@H]2O[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000028294675 553841511 /nfs/dbraw/zinc/84/15/11/553841511.db2.gz SMRKYZRESNBWSJ-AWCRTANDSA-N 0 0 506.518 6.591 50 5 KKBARN Cc1cc(OC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc2oc(=O)c3ccccc3c12 ZINC000028394281 553841865 /nfs/dbraw/zinc/84/18/65/553841865.db2.gz MXYHDTKLOSYDAU-AREMUKBSSA-N 0 0 507.542 5.698 50 5 KKBARN Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C(=O)C3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)cc1 ZINC000097956982 553843614 /nfs/dbraw/zinc/84/36/14/553843614.db2.gz NJNHXZNWJDRKPE-WJOKGBTCSA-N 0 0 601.663 5.649 50 5 KKBARN CCC(CC)n1c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c1=O)c46)c(=O)n(C(CC)CC)c5=O ZINC000097957273 553845159 /nfs/dbraw/zinc/84/51/59/553845159.db2.gz AIPBSZJAQGGCPD-UHFFFAOYSA-N 0 0 530.624 6.685 50 5 KKBARN CCCc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3)C[C@H]2C)cc1 ZINC000029491441 553845229 /nfs/dbraw/zinc/84/52/29/553845229.db2.gz OIAHKRFFTUUJSB-VDFUTYRLSA-N 0 0 559.666 7.774 50 5 KKBARN O=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc1)c1ccccc1-2 ZINC000029492269 553845657 /nfs/dbraw/zinc/84/56/57/553845657.db2.gz WPJWXJJYLBLRMO-FOQAXWDGSA-N 0 0 519.604 8.520 50 5 KKBARN CC(C)(C)c1ccc(C2=NN(c3ccccc3)[C@]3(SC(c4ccc([N+](=O)[O-])cc4)=NN3c3ccccc3)c3ccccc32)cc1 ZINC000029493234 553846324 /nfs/dbraw/zinc/84/63/24/553846324.db2.gz KUOGZLRGKZXQJK-DIPNUNPCSA-N 0 0 609.755 8.890 50 5 KKBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(-c5ccccc5)c5ccccc5c4=O)c3)CC2)cc1 ZINC000029503475 553846626 /nfs/dbraw/zinc/84/66/26/553846626.db2.gz YJDUZFAKNXZZEQ-UHFFFAOYSA-N 0 0 545.599 5.232 50 5 KKBARN CC(C)CNC(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(Cc1ccccc1)c2=O ZINC000033074181 553906076 /nfs/dbraw/zinc/90/60/76/553906076.db2.gz NTXGCBPPVQLENN-UHFFFAOYSA-N 0 0 502.596 5.031 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Oc2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000033353848 553927260 /nfs/dbraw/zinc/92/72/60/553927260.db2.gz ONCNZRCBFUNWGD-UHFFFAOYSA-N 0 0 588.445 5.616 50 5 KKBARN O=C(Oc1ccc(OC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c(C2CCCCC2)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000033354739 553931157 /nfs/dbraw/zinc/93/11/57/553931157.db2.gz ZQLLUXJABBNPRO-UHFFFAOYSA-N 0 0 674.662 9.574 50 5 KKBARN O=C(c1ccc(C(=O)c2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)cc1)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 ZINC000033355240 553933764 /nfs/dbraw/zinc/93/37/64/553933764.db2.gz QSOMBZRWUVKCMU-UHFFFAOYSA-N 0 0 666.558 5.566 50 5 KKBARN CCOc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)Nc4cccc([N+](=O)[O-])c4)cn3n2)cc1 ZINC000033356510 553942043 /nfs/dbraw/zinc/94/20/43/553942043.db2.gz KFULXCAKOKKPFN-UHFFFAOYSA-N 0 0 586.649 6.070 50 5 KKBARN CC[C@@H](Sc1nc2ccc(Br)cc2c2nc3ccccc3n21)C(=O)Nc1ccc2c(c1)OCO2 ZINC000033357844 553951423 /nfs/dbraw/zinc/95/14/23/553951423.db2.gz ZDOUGEMQAKJFCT-JOCHJYFZSA-N 0 0 535.423 6.036 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1C1CCCCC1)CCCC2 ZINC000033357981 553952489 /nfs/dbraw/zinc/95/24/89/553952489.db2.gz CQZANYMXHJFADF-UHFFFAOYSA-N 0 0 626.761 5.469 50 5 KKBARN O=C1c2ccc(Oc3cccc(-n4c(=O)c5ccccc5c5ccccc5c4=O)c3)cc2C(=O)N1c1ccccc1 ZINC000033358394 553955168 /nfs/dbraw/zinc/95/51/68/553955168.db2.gz RMECBNUBMKKYRA-UHFFFAOYSA-N 0 0 536.543 6.097 50 5 KKBARN Cc1c(Cl)cccc1N1C(=O)[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H]1c1cccc(Br)c1 ZINC000033358490 553956171 /nfs/dbraw/zinc/95/61/71/553956171.db2.gz WGCBPMYDURRHFO-LEWJYISDSA-N 0 0 540.757 5.072 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F ZINC000033358556 553956604 /nfs/dbraw/zinc/95/66/04/553956604.db2.gz DBKXALWMUYNSQD-NHCUHLMSSA-N 0 0 557.916 7.150 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 ZINC000033358594 553956722 /nfs/dbraw/zinc/95/67/22/553956722.db2.gz AOULBZNGHCVXIG-JTHBVZDNSA-N 0 0 671.257 8.566 50 5 KKBARN CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1Cl ZINC000033386533 553958097 /nfs/dbraw/zinc/95/80/97/553958097.db2.gz MVGCTRPELILUJN-MFOYZWKCSA-N 0 0 511.339 5.080 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)[C@H]3c2ccc(OCC)cc2)cc1 ZINC000097971170 553961086 /nfs/dbraw/zinc/96/10/86/553961086.db2.gz OVEBLQBUPDIOPA-MCIGQYRZSA-N 0 0 560.050 7.482 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000097971213 553961393 /nfs/dbraw/zinc/96/13/93/553961393.db2.gz ZXSCXSAJACHKSR-BZVXMAENSA-N 0 0 612.599 5.685 50 5 KKBARN O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000097971240 553961620 /nfs/dbraw/zinc/96/16/20/553961620.db2.gz KVXLJZCGSZZNQV-ZQLWOZBISA-N 0 0 562.582 6.858 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3cccc(OC(F)F)c3)CCC[C@H]2[C@@H]1c1cccc(OC(F)F)c1 ZINC000097971246 553961651 /nfs/dbraw/zinc/96/16/51/553961651.db2.gz YQFWNGPHKLGWOP-GDYHXJAUSA-N 0 0 654.617 7.071 50 5 KKBARN CC(C)CN(CC(=O)N(Cc1cccs1)Cc1ccccc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000033663256 553966752 /nfs/dbraw/zinc/96/67/52/553966752.db2.gz UPUWCUSKJYKOGG-UHFFFAOYSA-N 0 0 500.020 5.637 50 5 KKBARN CCCn1nc2ccccc2c1[P@@](=Nc1ccc(OCC)cc1[N+](=O)[O-])(Oc1cccc(Br)c1)C(C)(C)C ZINC000097976781 553972874 /nfs/dbraw/zinc/97/28/74/553972874.db2.gz HLJCQWSTIIRZIV-KXQOOQHDSA-N 0 0 599.466 8.466 50 5 KKBARN CCOC(=O)c1c(C)c(C)sc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1cccc([N+](=O)[O-])c1 ZINC000097979604 553980820 /nfs/dbraw/zinc/98/08/20/553980820.db2.gz STGCUABYHRHUNT-RCCKNPSSSA-N 0 0 599.665 6.670 50 5 KKBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1c2ccccc2nc2c1CCC/C2=C/c1ccc2c(c1)OCO2 ZINC000097979783 553982292 /nfs/dbraw/zinc/98/22/92/553982292.db2.gz QXNJAKRBJXSELV-GRSHGNNSSA-N 0 0 552.539 5.972 50 5 KKBARN COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000097979956 553983963 /nfs/dbraw/zinc/98/39/63/553983963.db2.gz CDKATGCAQCFDAJ-JEAIMIFUSA-N 0 0 590.032 6.245 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C/[P@](=Nc1ccc([N+](=O)[O-])cc1Br)(C1CCCCC1)N1CCOCC1 ZINC000097981016 553991598 /nfs/dbraw/zinc/99/15/98/553991598.db2.gz OUUZYNIYLCBNRY-JECFINHUSA-N 0 0 587.499 8.039 50 5 KKBARN COc1cc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)ccc1OCC(=O)Nc1ccc(Br)cc1 ZINC000097981410 553993821 /nfs/dbraw/zinc/99/38/21/553993821.db2.gz XLKCELFGJYUXPR-QDEBKDIKSA-N 0 0 540.395 6.164 50 5 KKBARN COc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1N1CCCN(Cc2cccc(Cl)c2)C1=O ZINC000034739814 553998806 /nfs/dbraw/zinc/99/88/06/553998806.db2.gz KAODCTYMODCWOX-UHFFFAOYSA-N 0 0 508.962 5.650 50 5 KKBARN O=C(COc1ccccc1[N+](=O)[O-])N(CCN1C(=O)c2cccc3cccc(c32)C1=O)c1cccc2ccccc21 ZINC000097983144 554007701 /nfs/dbraw/zinc/00/77/01/554007701.db2.gz YIXFQKITZAHXSW-UHFFFAOYSA-N 0 0 545.551 5.609 50 5 KKBARN O=C(Nc1ccc(C(OC(=O)c2cccc([N+](=O)[O-])c2)(C(F)(F)F)C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000097983258 554008219 /nfs/dbraw/zinc/00/82/19/554008219.db2.gz KPDJPWOLGIDOPB-UHFFFAOYSA-N 0 0 602.356 5.840 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1/C=NN(c2ccccc2)[P@@]1(=Nc1ccccc1[N+](=O)[O-])N1CCCCC1 ZINC000097983268 554008234 /nfs/dbraw/zinc/00/82/34/554008234.db2.gz UAXTVRYRJFEFLN-SXENRYDHSA-N 0 0 540.608 7.889 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1N=[P@@]1(N2CCCCC2)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1c1ccccc1 ZINC000097983275 554008403 /nfs/dbraw/zinc/00/84/03/554008403.db2.gz LZKDXWQBJLNERI-NBKUMDEKSA-N 0 0 570.634 7.897 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1/C=NN(c2ccccc2)[P@@]1(=Nc1ccc([N+](=O)[O-])cc1Br)N1CCOCC1 ZINC000097983270 554008407 /nfs/dbraw/zinc/00/84/07/554008407.db2.gz GCOSVBFZONZSQN-DBUFCQBPSA-N 0 0 621.476 7.497 50 5 KKBARN CCCCc1nc2onc(-c3ccccc3)c2c(N2CCCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000034810673 554010220 /nfs/dbraw/zinc/01/02/20/554010220.db2.gz ILLGRDZHBDUDBO-UHFFFAOYSA-N 0 0 515.574 5.280 50 5 KKBARN O=C(COc1ccccc1F)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097984285 554015434 /nfs/dbraw/zinc/01/54/34/554015434.db2.gz WCWIJPQJVBGTJF-ONFFIRDOSA-N 0 0 530.512 5.844 50 5 KKBARN CCN(CC)c1ccc2c(c1)OC(=O)N(c1ccc(Cl)c(Cl)c1)[P@@]2(=Nc1ccc([N+](=O)[O-])cc1)N(CC)CC ZINC000097984291 554015444 /nfs/dbraw/zinc/01/54/44/554015444.db2.gz HURZEOFNXQOCTO-KDXMTYKHSA-N 0 0 590.448 8.097 50 5 KKBARN O=C1Oc2c3c4c(cc2[P@](=Nc2ccc([N+](=O)[O-])cc2Br)(N2CCOCC2)N1c1ccc(Cl)c(Cl)c1)CCCN4CCC3 ZINC000097984324 554015852 /nfs/dbraw/zinc/01/58/52/554015852.db2.gz DDRRXUQRCWDYBZ-QLKFWGTOSA-N 0 0 707.349 7.702 50 5 KKBARN CCn1c2ccccc2c2cc([P@@](=Nc3cc([N+](=O)[O-])ccc3C)(Oc3ccc(Br)cc3)C(C)(C)C)ccc21 ZINC000097984390 554016516 /nfs/dbraw/zinc/01/65/16/554016516.db2.gz PEYAFPMLCZZZMS-LDLOPFEMSA-N 0 0 604.485 9.744 50 5 KKBARN CCn1c2ccccc2c2cc([P@](=Nc3cc([N+](=O)[O-])ccc3Br)(Oc3ccccc3)C(C)(C)C)ccc21 ZINC000097984459 554016854 /nfs/dbraw/zinc/01/68/54/554016854.db2.gz AMTTXDBRMNFDCE-LHEWISCISA-N 0 0 590.458 9.436 50 5 KKBARN C[C@H]1N(C)c2cc(NC(=O)c3ccc(F)cc3)c([P@@](=O)(Nc3ccc([N+](=O)[O-])cc3Br)N3CCOCC3)cc2C1(C)C ZINC000097984798 554018608 /nfs/dbraw/zinc/01/86/08/554018608.db2.gz BMTFUVKAGQZJFL-MWSBUNCTSA-N 0 0 660.481 6.127 50 5 KKBARN CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc21 ZINC000097986487 554024675 /nfs/dbraw/zinc/02/46/75/554024675.db2.gz LUSMRWDKBMKBFI-UHFFFAOYSA-N 0 0 556.980 5.824 50 5 KKBARN O=C(Nc1ccc(Oc2cc(Oc3ccc(F)cc3)cc([N+](=O)[O-])c2)cc1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 ZINC000097997088 554039524 /nfs/dbraw/zinc/03/95/24/554039524.db2.gz DFKCVIOBIUZDHV-UHFFFAOYSA-N 0 0 630.514 7.694 50 5 KKBARN O=C(Nc1cc(Oc2cccc(Cl)c2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Br ZINC000097997092 554039590 /nfs/dbraw/zinc/03/95/90/554039590.db2.gz PUBAMAZUMKCHSC-UHFFFAOYSA-N 0 0 638.809 7.845 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Br)cc1 ZINC000097998475 554041718 /nfs/dbraw/zinc/04/17/18/554041718.db2.gz UCTOTXGMFRDCSC-NRFANRHFSA-N 0 0 529.188 6.111 50 5 KKBARN O=[N+]([O-])c1cccc([C@H]2Oc3c(Br)cc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c1 ZINC000097999539 554043736 /nfs/dbraw/zinc/04/37/36/554043736.db2.gz VWNOZGKGURHWBE-RBBKRZOGSA-N 0 0 563.633 7.016 50 5 KKBARN CCOc1ccc(Oc2cc(Oc3ccc(NC(=O)c4cc5nc(-c6ccc(C)cc6)cc(C(F)(F)F)n5n4)cc3)cc([N+](=O)[O-])c2)cc1 ZINC000098000486 554051282 /nfs/dbraw/zinc/05/12/82/554051282.db2.gz LTGUPLHECQVOHQ-UHFFFAOYSA-N 0 0 669.616 8.867 50 5 KKBARN Cc1ccc(C(=O)N(CC(=O)N2c3ccccc3-n3cccc3[C@@H]2c2ccc(F)cc2)C(C)C)cc1[N+](=O)[O-] ZINC000035707025 554064699 /nfs/dbraw/zinc/06/46/99/554064699.db2.gz PUIXGORGDNAEKG-LJAQVGFWSA-N 0 0 526.568 5.820 50 5 KKBARN C[C@@H](NC(=O)c1cc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1N1CCC(C)CC1)c1ccccc1 ZINC000035709781 554065947 /nfs/dbraw/zinc/06/59/47/554065947.db2.gz HVJAVQYSTGNHSU-HXUWFJFHSA-N 0 0 501.587 5.966 50 5 KKBARN C[C@H](NC(=O)c1cc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1N1CCC(C)CC1)c1ccccc1 ZINC000035709778 554065967 /nfs/dbraw/zinc/06/59/67/554065967.db2.gz HVJAVQYSTGNHSU-FQEVSTJZSA-N 0 0 501.587 5.966 50 5 KKBARN O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)nc(-c1ccccc1)c1cc(NC(=O)COc3ccc(Cl)cc3)ccc21 ZINC000098009014 554068704 /nfs/dbraw/zinc/06/87/04/554068704.db2.gz NQEGIAISSRWUBX-UHFFFAOYSA-N 0 0 622.508 8.397 50 5 KKBARN CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000035753902 554070382 /nfs/dbraw/zinc/07/03/82/554070382.db2.gz CFPSQWZRHYRLBU-UHFFFAOYSA-N 0 0 530.600 5.585 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(C(F)(F)F)cc1)NCc1ccccc1 ZINC000098009764 554070810 /nfs/dbraw/zinc/07/08/10/554070810.db2.gz MRRBGJFIVGLFSK-HHHXNRCGSA-N 0 0 557.572 7.455 50 5 KKBARN COc1ccc(CCN(CCc2nc(-c3cccc([N+](=O)[O-])c3)no2)C(=O)c2ccc(C(F)(F)F)cc2)cc1OC ZINC000098009767 554071047 /nfs/dbraw/zinc/07/10/47/554071047.db2.gz VLAWHTSDZSAYGC-UHFFFAOYSA-N 0 0 570.524 5.608 50 5 KKBARN O=C(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000098009884 554072036 /nfs/dbraw/zinc/07/20/36/554072036.db2.gz JMDZTKIANPSYFJ-UHFFFAOYSA-N 0 0 585.586 6.553 50 5 KKBARN O=C(COCc1ccccc1)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000098009882 554072050 /nfs/dbraw/zinc/07/20/50/554072050.db2.gz MVNYTAMSLVTBKY-UHFFFAOYSA-N 0 0 561.642 5.438 50 5 KKBARN O=C(Nc1ccc(-n2nc(OCc3ccc(F)cc3)nc2-c2cccc(C(F)(F)F)c2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000098009943 554072669 /nfs/dbraw/zinc/07/26/69/554072669.db2.gz MOXKCPXETQEAMP-UHFFFAOYSA-N 0 0 577.494 6.832 50 5 KKBARN O=C(CN(C[C@@H]1CCCO1)C(=O)Nc1ccc([N+](=O)[O-])cc1)N(Cc1cccs1)Cc1ccc(F)cc1 ZINC000035775236 554073892 /nfs/dbraw/zinc/07/38/92/554073892.db2.gz VZUXONMXIIAURJ-QHCPKHFHSA-N 0 0 526.590 5.037 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)N1CCC2(CC1)OCCO2 ZINC000035872518 554087117 /nfs/dbraw/zinc/08/71/17/554087117.db2.gz BANMDTUKYRVDHB-AREMUKBSSA-N 0 0 525.605 5.485 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCc1ccccc1 ZINC000035872617 554087263 /nfs/dbraw/zinc/08/72/63/554087263.db2.gz HHTZWVWYVLDZRM-HHHXNRCGSA-N 0 0 507.565 6.575 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCc1ccccn1 ZINC000035872651 554087287 /nfs/dbraw/zinc/08/72/87/554087287.db2.gz BGHYWGPFQSTEQQ-SANMLTNESA-N 0 0 508.553 5.970 50 5 KKBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000035887943 554089090 /nfs/dbraw/zinc/08/90/90/554089090.db2.gz AFCSRJABOQAZTO-JOCHJYFZSA-N 0 0 529.685 6.062 50 5 KKBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)C[C@H](C)CC(C)(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000035887944 554089127 /nfs/dbraw/zinc/08/91/27/554089127.db2.gz AFCSRJABOQAZTO-QFIPXVFZSA-N 0 0 529.685 6.062 50 5 KKBARN CCCc1nc2sc3c(c2c(N2CCN(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC2)n1)CCCCC3 ZINC000035892561 554091473 /nfs/dbraw/zinc/09/14/73/554091473.db2.gz ALXNAVSEVRQGJG-UHFFFAOYSA-N 0 0 514.051 5.437 50 5 KKBARN Cc1nc(-c2cccc(F)c2)nc(N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c1Cc1ccccc1 ZINC000098016524 554102067 /nfs/dbraw/zinc/10/20/67/554102067.db2.gz ASHXLHQQXHBDRW-UHFFFAOYSA-N 0 0 582.057 5.254 50 5 KKBARN Cc1ccccc1CSc1nnc([C@H](C)NC(=O)COc2ccc(Cl)cc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000098016678 554102915 /nfs/dbraw/zinc/10/29/15/554102915.db2.gz RCCNJNRYIORLBX-SFHVURJKSA-N 0 0 538.029 5.686 50 5 KKBARN CCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000098016960 554105029 /nfs/dbraw/zinc/10/50/29/554105029.db2.gz FJGOEZYDMITWHM-UHFFFAOYSA-N 0 0 546.027 6.372 50 5 KKBARN CC(C)CCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000098017516 554108746 /nfs/dbraw/zinc/10/87/46/554108746.db2.gz KAUNNUJIDJCRAT-UHFFFAOYSA-N 0 0 579.141 6.948 50 5 KKBARN Cc1ccc(C(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)C2CC2)cc1[N+](=O)[O-] ZINC000098017748 554109919 /nfs/dbraw/zinc/10/99/19/554109919.db2.gz YJYUCBMMSFARJM-UHFFFAOYSA-N 0 0 578.591 6.279 50 5 KKBARN COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(CC(C)C)C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC ZINC000098019889 554115307 /nfs/dbraw/zinc/11/53/07/554115307.db2.gz LDOJFCBYBFVPKI-UHFFFAOYSA-N 0 0 567.708 5.660 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCc1ccc2c(c1)OCO2 ZINC000098021280 554117790 /nfs/dbraw/zinc/11/77/90/554117790.db2.gz VFVJCAGDLSCLLN-SANMLTNESA-N 0 0 551.574 6.304 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)N1CCN(c2ccccc2F)CC1 ZINC000098021366 554118426 /nfs/dbraw/zinc/11/84/26/554118426.db2.gz RAIVHRBZPHEHSM-MUUNZHRXSA-N 0 0 580.635 6.747 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCc1cccc(C(F)(F)F)c1 ZINC000098021375 554118466 /nfs/dbraw/zinc/11/84/66/554118466.db2.gz ZRNLLXUMJIMSSJ-HHHXNRCGSA-N 0 0 575.562 7.594 50 5 KKBARN CCOC(=O)C1CCN(C(=O)C[C@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccccc2)CC1 ZINC000098021462 554118987 /nfs/dbraw/zinc/11/89/87/554118987.db2.gz ZJMSAOGMZPSTMH-MHZLTWQESA-N 0 0 539.632 5.922 50 5 KKBARN CCOC(=O)[C@H]1CCCN(C(=O)C[C@@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccc(F)cc2)C1 ZINC000098021485 554118995 /nfs/dbraw/zinc/11/89/95/554118995.db2.gz FZFWFVXVVUMXAM-RPLLCQBOSA-N 0 0 557.622 6.061 50 5 KKBARN Cc1nc(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c1C(C)C ZINC000098021565 554119471 /nfs/dbraw/zinc/11/94/71/554119471.db2.gz YEMREVPNTSZDOY-UHFFFAOYSA-N 0 0 584.020 5.667 50 5 KKBARN Cn1cc([C@@H](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2cccc(C(F)(F)F)c2)c2ccccc21 ZINC000098022849 554119511 /nfs/dbraw/zinc/11/95/11/554119511.db2.gz MVEOXXBRQWPSNI-VWLOTQADSA-N 0 0 536.554 5.976 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCc1ccc(F)cc1 ZINC000098022860 554119643 /nfs/dbraw/zinc/11/96/43/554119643.db2.gz YHZVGHOAECKPCJ-HHHXNRCGSA-N 0 0 525.555 6.714 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NCc1cccc(C(F)(F)F)c1 ZINC000098022852 554119744 /nfs/dbraw/zinc/11/97/44/554119744.db2.gz LXLCTJOXWOCHBO-HHHXNRCGSA-N 0 0 557.572 7.455 50 5 KKBARN O=C(Nc1cccc(I)c1)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O ZINC000098042830 554122581 /nfs/dbraw/zinc/12/25/81/554122581.db2.gz YHBMZNCHOWRDAG-UHFFFAOYSA-N 0 0 621.412 6.404 50 5 KKBARN O=C(C1=C2C(O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000036006879 554132008 /nfs/dbraw/zinc/13/20/08/554132008.db2.gz UNVCFEQCMWMNQQ-PUHABZHSSA-N 0 0 515.525 5.146 50 5 KKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2nc(-c3ccc(OCc4ccc(Cl)cc4)cc3)cc(C(F)(F)F)c12 ZINC000098045580 554132475 /nfs/dbraw/zinc/13/24/75/554132475.db2.gz WMAQPFIJDQLFDP-UHFFFAOYSA-N 0 0 538.913 7.555 50 5 KKBARN CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(Cl)cc3)cc21 ZINC000098045666 554133255 /nfs/dbraw/zinc/13/32/55/554133255.db2.gz BYSZHNLXVXOAKL-UHFFFAOYSA-N 0 0 542.953 5.515 50 5 KKBARN O=C(NN1C(=O)c2cc(I)ccc2N[C@H]1c1ccc([N+](=O)[O-])s1)c1ccc(OCc2ccccc2)cc1 ZINC000098045867 554134117 /nfs/dbraw/zinc/13/41/17/554134117.db2.gz YMIZJILEGASLMX-XMMPIXPASA-N 0 0 626.432 5.751 50 5 KKBARN Cc1c(-c2cc(C(F)(F)F)nc3sc4c(ncn5nc([C@@H](C)n6cc(Cl)cn6)nc45)c32)cnn1C ZINC000098046234 554137013 /nfs/dbraw/zinc/13/70/13/554137013.db2.gz LBLQFLDIPNDDJG-SNVBAGLBSA-N 0 0 517.928 5.074 50 5 KKBARN Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)sc2nc(-c3ccc(Cl)cc3)cc(-c3ccco3)c12 ZINC000098048872 554162369 /nfs/dbraw/zinc/16/23/69/554162369.db2.gz BJSYRANHLMSAKL-UHFFFAOYSA-N 0 0 569.824 7.382 50 5 KKBARN COc1ccc(Br)cc1[C@H]1[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Br)c(C)c1 ZINC000098049942 554170392 /nfs/dbraw/zinc/17/03/92/554170392.db2.gz FNEVNWKBNYYHRI-VXKWHMMOSA-N 0 0 615.234 5.190 50 5 KKBARN C[C@@H]1C[C@H](N(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c2ccccc2)c2ccccc2N1C(=O)Cc1ccccc1 ZINC000098050195 554172883 /nfs/dbraw/zinc/17/28/83/554172883.db2.gz IIIBMFAXUHDFLR-PIKZIKFNSA-N 0 0 596.108 8.219 50 5 KKBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cc(Oc2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1 ZINC000098050213 554173255 /nfs/dbraw/zinc/17/32/55/554173255.db2.gz GVJHMGNTWBIICD-UHFFFAOYSA-N 0 0 534.355 6.801 50 5 KKBARN O=c1c2ccccc2c2cc3ccc4c(=O)c5c(Br)c(Br)ccc5c5cc6ccc1c2c6c3c45 ZINC000100006254 554178313 /nfs/dbraw/zinc/17/83/13/554178313.db2.gz HJICBVMRKHYRDH-UHFFFAOYSA-N 0 0 564.232 8.318 50 5 KKBARN O=[N+]([O-])c1ccc(Nc2ccc(Oc3ccc(Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1 ZINC000100012535 554180967 /nfs/dbraw/zinc/18/09/67/554180967.db2.gz FQROOBJAFVNFRJ-UHFFFAOYSA-N 0 0 532.425 6.599 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1-n1c(=O)c2cc(I)ccc2nc1/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000100026502 554183855 /nfs/dbraw/zinc/18/38/55/554183855.db2.gz ATMQPKAJGYKDPR-VZUCSPMQSA-N 0 0 554.300 5.286 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1nn2c(nc(-c3ccc(Cl)cc3)cc2C(F)(F)F)c1Cl ZINC000100086561 554209097 /nfs/dbraw/zinc/20/90/97/554209097.db2.gz MGCPGYOFHKLUPV-UHFFFAOYSA-N 0 0 530.677 6.536 50 5 KKBARN CC(C)Oc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000036352178 554224019 /nfs/dbraw/zinc/22/40/19/554224019.db2.gz WKWUYGYTWGQGKR-NOZRDPDXSA-N 0 0 508.372 6.387 50 5 KKBARN Cc1ccc(N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H]2C[C@H](C)N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3ccc(C)cc32)cc1 ZINC000100152312 554232026 /nfs/dbraw/zinc/23/20/26/554232026.db2.gz CWDBVXKWBFGBHL-XFQDKJMZSA-N 0 0 616.674 7.746 50 5 KKBARN CC1(C)Cc2c(sc3c2c2nnc(SCc4ccccc4Cl)n2c2nnc(SCc4ccccc4Cl)n23)CO1 ZINC000100156765 554233120 /nfs/dbraw/zinc/23/31/20/554233120.db2.gz HGUWIMBDWJUBDL-UHFFFAOYSA-N 0 0 613.621 7.729 50 5 KKBARN CC(C)Oc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000037385276 554239272 /nfs/dbraw/zinc/23/92/72/554239272.db2.gz RHKWZPKHJVFIIB-UHFFFAOYSA-N 0 0 511.460 5.901 50 5 KKBARN COc1ccccc1-n1c(SCc2ccc(C(=O)N3CCCC3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000037398040 554240291 /nfs/dbraw/zinc/24/02/91/554240291.db2.gz JUACHRRRNCUBBS-UHFFFAOYSA-N 0 0 515.595 5.379 50 5 KKBARN CC(C)(C)CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3sc4cc([N+](=O)[O-])ccc4n23)CC1 ZINC000037401654 554242440 /nfs/dbraw/zinc/24/24/40/554242440.db2.gz SPOQZXGBQBVPHR-UHFFFAOYSA-N 0 0 526.062 5.858 50 5 KKBARN Cc1ccc(N(C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000037570675 554251952 /nfs/dbraw/zinc/25/19/52/554251952.db2.gz KDIXGCIAKGUFJH-UHFFFAOYSA-N 0 0 500.020 5.417 50 5 KKBARN C[C@@H](CCc1ccccc1)Nc1cc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-] ZINC000100233266 554257497 /nfs/dbraw/zinc/25/74/97/554257497.db2.gz DWCFOMXOFALYAM-FQEVSTJZSA-N 0 0 537.458 5.753 50 5 KKBARN CCOc1ccc(N2C(=O)/C(=C\c3cc(Br)cs3)S(=O)(=O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000100242002 554260784 /nfs/dbraw/zinc/26/07/84/554260784.db2.gz MNUJOJTYJMCWOF-FNUHDPNESA-N 0 0 549.424 5.319 50 5 KKBARN CCOc1ccc(N2C(=O)/C(=C\c3ccc(Br)cc3)S(=O)(=O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000100242028 554260789 /nfs/dbraw/zinc/26/07/89/554260789.db2.gz OJEAXUHHVLJZEB-MGSPXPDISA-N 0 0 543.395 5.257 50 5 KKBARN CN(c1c(Br)cc(Br)cc1Br)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F ZINC000038141427 554264700 /nfs/dbraw/zinc/26/47/00/554264700.db2.gz USMZPYXTVKAYST-UHFFFAOYSA-N 0 0 577.933 6.577 50 5 in-vitro KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 ZINC000038204005 554274321 /nfs/dbraw/zinc/27/43/21/554274321.db2.gz HXVRMIWYMBDCEM-PKOANNTASA-N 0 0 522.605 5.868 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 ZINC000038204003 554274325 /nfs/dbraw/zinc/27/43/25/554274325.db2.gz HXVRMIWYMBDCEM-PWHHTFBLSA-N 0 0 522.605 5.868 50 5 KKBARN Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3)C2=O)cc1 ZINC000100280479 554276727 /nfs/dbraw/zinc/27/67/27/554276727.db2.gz YMRIKOGCORGUBH-UDWIEESQSA-N 0 0 540.454 5.246 50 5 KKBARN O=C(NCCOc1ccccc1Cc1ccccc1)c1cc(C(=O)NCCOc2ccccc2Cc2ccccc2)cc([N+](=O)[O-])c1 ZINC000100286268 554280517 /nfs/dbraw/zinc/28/05/17/554280517.db2.gz AWUZIOTWIJVQKN-UHFFFAOYSA-N 0 0 629.713 6.394 50 5 KKBARN CCCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2OCCC)cc1 ZINC000043190972 554297727 /nfs/dbraw/zinc/29/77/27/554297727.db2.gz AYZDYJICHPGLDW-UHFFFAOYSA-N 0 0 522.514 5.585 50 5 KKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)(F)F)cc1)Nc1ccccc1 ZINC000044088045 554300956 /nfs/dbraw/zinc/30/09/56/554300956.db2.gz FJHBUJJDLZWLEY-UHFFFAOYSA-N 0 0 514.485 6.077 50 5 KKBARN C[C@H](Nc1cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100323453 554307251 /nfs/dbraw/zinc/30/72/51/554307251.db2.gz COIIQAYYQVRULX-JEUFTWPBSA-N 0 0 538.714 5.264 50 5 KKBARN COc1ccc(CCNc2cc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)ccc2[N+](=O)[O-])cc1OC ZINC000100325313 554309449 /nfs/dbraw/zinc/30/94/49/554309449.db2.gz MRNKVHLYDOJALG-UHFFFAOYSA-N 0 0 546.668 5.527 50 5 KKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000100338786 554323055 /nfs/dbraw/zinc/32/30/55/554323055.db2.gz AGDMIOYMTAUYHW-MFKUBSTISA-N 0 0 547.589 5.556 50 5 KKBARN Cc1ccc(C(=O)Oc2cn(CCC3=CCCCC3)c3nc(-c4ccc(C)cc4)n4c5ccccc5nc4c23)cc1 ZINC000050860674 554327801 /nfs/dbraw/zinc/32/78/01/554327801.db2.gz IYQRBYJEMGEAMS-UHFFFAOYSA-N 0 0 540.667 8.231 50 5 KKBARN CC[C@@H](Sc1nc2cc(C(=O)NCc3ccccc3)ccc2c2nc3ccccc3n21)C(=O)NCc1cccnc1 ZINC000050861769 554328176 /nfs/dbraw/zinc/32/81/76/554328176.db2.gz XWZRHWHPVKADOF-MUUNZHRXSA-N 0 0 560.683 5.548 50 5 KKBARN COc1cccc(-n2c3nc(SCC(=O)Nc4nccs4)n4c5ccccc5nc4c3sc2=S)c1 ZINC000050861862 554328305 /nfs/dbraw/zinc/32/83/05/554328305.db2.gz AZADIDVOKQXMKN-UHFFFAOYSA-N 0 0 536.689 5.813 50 5 KKBARN Cc1ccccc1-n1c2nc(SCC(=O)NCc3ccccc3)n3c4ccccc4nc3c2sc1=S ZINC000050861950 554328309 /nfs/dbraw/zinc/32/83/09/554328309.db2.gz STFPSUKUMXIZRM-UHFFFAOYSA-N 0 0 527.700 6.334 50 5 KKBARN COc1cccc(NC(=O)CSc2nc3c(sc(=S)n3-c3cc(Cl)ccc3OC)c3nc4ccccc4n32)c1 ZINC000050861878 554328331 /nfs/dbraw/zinc/32/83/31/554328331.db2.gz UAXCUNDSTVWZCW-UHFFFAOYSA-N 0 0 594.143 7.019 50 5 KKBARN CCOC(=O)CC(=O)CSc1nc2c(sc(=S)n2-c2cccc(OC)c2)c2nc3ccccc3n21 ZINC000050861861 554328353 /nfs/dbraw/zinc/32/83/53/554328353.db2.gz KENQDMGWFNVLLW-UHFFFAOYSA-N 0 0 524.649 5.240 50 5 KKBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1)N[C@H]1CCCc2ccccc21 ZINC000051103554 554329190 /nfs/dbraw/zinc/32/91/90/554329190.db2.gz XYQKTABQZALPJR-NRFANRHFSA-N 0 0 526.540 6.238 50 5 KKBARN COc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000100358618 554339509 /nfs/dbraw/zinc/33/95/09/554339509.db2.gz NMBQURWGWVQZCY-FOKLQQMPSA-N 0 0 545.400 6.726 50 5 KKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000100359333 554340252 /nfs/dbraw/zinc/34/02/52/554340252.db2.gz KFAAICBEGNAJOL-MFKUBSTISA-N 0 0 547.589 5.556 50 5 KKBARN C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc2c3sc4nc(-c5ccccc5)c5c(c4c3ncn12)CCC5 ZINC000053337928 554342285 /nfs/dbraw/zinc/34/22/85/554342285.db2.gz JKNVZNKSHVHYKG-IBGZPJMESA-N 0 0 564.740 6.273 50 5 KKBARN C[C@H](CCc1ccccc1)NC(=O)CSc1nnc2c3sc4nc(-c5ccccc5)c5c(c4c3ncn12)CCC5 ZINC000053337933 554342353 /nfs/dbraw/zinc/34/23/53/554342353.db2.gz JKNVZNKSHVHYKG-LJQANCHMSA-N 0 0 564.740 6.273 50 5 KKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000100362340 554346243 /nfs/dbraw/zinc/34/62/43/554346243.db2.gz VRMABJDPXFOARP-ZVHZXABRSA-N 0 0 535.534 5.717 50 5 KKBARN O=C1S/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000100362549 554346581 /nfs/dbraw/zinc/34/65/81/554346581.db2.gz ZXQLGRIESCGBJO-WSDLNYQXSA-N 0 0 570.377 6.081 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000100396994 554370861 /nfs/dbraw/zinc/37/08/61/554370861.db2.gz QGDRADQOWDZTFJ-UHFFFAOYSA-N 0 0 538.943 7.295 50 5 KKBARN O=C(O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000059227984 554386112 /nfs/dbraw/zinc/38/61/12/554386112.db2.gz VBDBDZHLJKDSSB-BEMMEUOBSA-N 0 0 569.610 5.864 50 5 KKBARN O=c1c2ccc3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c(=O)c4ccc(c(=O)n1-c1ccc(Oc5ccccc5)cc1)c2c34 ZINC000100432095 554392148 /nfs/dbraw/zinc/39/21/48/554392148.db2.gz XTTJPCNRSYWHAK-UHFFFAOYSA-N 0 0 602.602 6.629 50 5 KKBARN Cc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2-c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000059504153 554400487 /nfs/dbraw/zinc/40/04/87/554400487.db2.gz GLLUPKTWWBUMHV-UHFFFAOYSA-N 0 0 555.538 5.408 50 5 KKBARN O=c1c2ccccc2nc(/C=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)n1-c1cccc([N+](=O)[O-])c1 ZINC000100481304 554401765 /nfs/dbraw/zinc/40/17/65/554401765.db2.gz VIUOTJVPYGKOBO-RVDMUPIBSA-N 0 0 544.394 7.350 50 5 KKBARN O=C(c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(CCc1ccccc1)c2=O)N1CCCCC1 ZINC000059523181 554404512 /nfs/dbraw/zinc/40/45/12/554404512.db2.gz HERDHYRQGBJQHP-UHFFFAOYSA-N 0 0 528.634 5.466 50 5 KKBARN CC(C)(C)c1ccc(Cn2c(/C=C(/OC(=O)c3ccc([N+](=O)[O-])cc3)c3ccc([N+](=O)[O-])cc3)nc3ccccc32)cc1 ZINC000100550915 554414654 /nfs/dbraw/zinc/41/46/54/554414654.db2.gz XIFQDWOKXRLYLT-TWKHWXDSSA-N 0 0 576.609 7.554 50 5 KKBARN O=C(c1ccccc1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000100558037 554416943 /nfs/dbraw/zinc/41/69/43/554416943.db2.gz GLEFUDOGCYONTE-MHZLTWQESA-N 0 0 593.437 6.857 50 5 KKBARN COc1ccc(C2=NN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H](c3ccc(Br)cc3)C2)cc1 ZINC000100562287 554418379 /nfs/dbraw/zinc/41/83/79/554418379.db2.gz XXRPIMQQACYWKT-JOCHJYFZSA-N 0 0 525.315 5.266 50 5 KKBARN COc1ccccc1/N=c1\oc2ccc3ccccc3c2cc1-c1nc(-c2ccc(Br)cc2)cs1 ZINC000100562547 554418689 /nfs/dbraw/zinc/41/86/89/554418689.db2.gz UZUOBEDCWFLFHX-PNOGMODKSA-N 0 0 539.454 8.380 50 5 KKBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Cl)c(Cl)c2)c(Cl)c1 ZINC000100566410 554419725 /nfs/dbraw/zinc/41/97/25/554419725.db2.gz MDUGZKMIBWQSCG-UFFVCSGVSA-N 0 0 520.756 5.973 50 5 KKBARN COc1ccc(Br)c(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2cc(Cl)ccc2C)c1 ZINC000100566455 554420026 /nfs/dbraw/zinc/42/00/26/554420026.db2.gz KXQGZQSJXHBONI-SSDVNMTOSA-N 0 0 544.789 5.737 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(C)c(F)c2)cc1Br ZINC000100567374 554420348 /nfs/dbraw/zinc/42/03/48/554420348.db2.gz IMNYHFVYYKQBNR-NHDPSOOVSA-N 0 0 528.334 5.223 50 5 KKBARN COc1ccc(Br)c(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(Br)c(C)c2)c1 ZINC000100567341 554420384 /nfs/dbraw/zinc/42/03/84/554420384.db2.gz DWCDXUUELXNSIE-UUYOSTAYSA-N 0 0 589.240 5.846 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(C)cc1Br ZINC000100569433 554420992 /nfs/dbraw/zinc/42/09/92/554420992.db2.gz RHGXQMBYPZZCPB-MTJSOVHGSA-N 0 0 589.240 5.846 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1C ZINC000100569503 554421249 /nfs/dbraw/zinc/42/12/49/554421249.db2.gz GDRMFUZYDSLLQV-MTJSOVHGSA-N 0 0 544.789 5.737 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(Br)c(C)c2)cc1Br ZINC000100569585 554421325 /nfs/dbraw/zinc/42/13/25/554421325.db2.gz IPZOPRBCDKEJAJ-MTJSOVHGSA-N 0 0 589.240 5.846 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(C)cc1C ZINC000100569494 554421345 /nfs/dbraw/zinc/42/13/45/554421345.db2.gz RZNGGWYUCOSGMO-XKZIYDEJSA-N 0 0 524.371 5.392 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000100618525 554433518 /nfs/dbraw/zinc/43/35/18/554433518.db2.gz VTWASUVUBPLIOL-QZVQSRICSA-N 0 0 584.697 6.267 50 5 KKBARN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000100656018 554437678 /nfs/dbraw/zinc/43/76/78/554437678.db2.gz LMAQIYCMSJFVFQ-LWFYKLESSA-N 0 0 543.579 5.037 50 5 KKBARN COc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3)C[C@H]2C)cc1 ZINC000100693814 554450531 /nfs/dbraw/zinc/45/05/31/554450531.db2.gz UKNXJQNIZVYFFY-KNRUNJTGSA-N 0 0 547.611 6.830 50 5 KKBARN O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)C1=NN(c2cccc(Cl)c2Cl)[C@H](c2ccccc2)CC1=O ZINC000100721551 554455689 /nfs/dbraw/zinc/45/56/89/554455689.db2.gz WSBHAFPLGMHFRD-SFHVURJKSA-N 0 0 545.766 6.122 50 5 KKBARN O=C(Oc1ccc2c(c1)oc(C(F)(F)F)c(Oc1ccccc1)c2=O)c1ccc2nc3ccccc3nc2c1 ZINC000100728867 554459031 /nfs/dbraw/zinc/45/90/31/554459031.db2.gz GFTWZGKMXCKNON-UHFFFAOYSA-N 0 0 528.442 6.920 50 5 KKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]3(C)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000100731032 554459705 /nfs/dbraw/zinc/45/97/05/554459705.db2.gz QNCVYRUNQBYGKH-BWKNWUBXSA-N 0 0 524.371 5.791 50 5 KKBARN Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Oc2ccc3c(c2)oc(C)c(-c2ccc([N+](=O)[O-])cc2)c3=O)cc1 ZINC000100732917 554460739 /nfs/dbraw/zinc/46/07/39/554460739.db2.gz CCGZGKFTTHCIKS-MUUNZHRXSA-N 0 0 598.633 5.480 50 5 KKBARN CCOC(=O)c1c(C)n(-c2ccccc2)c2c1cc(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc21 ZINC000100813076 554475591 /nfs/dbraw/zinc/47/55/91/554475591.db2.gz HAGPVCVEGRYVJP-UHFFFAOYSA-N 0 0 539.500 6.304 50 5 KKBARN COc1cc(-c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)c(OC)c2)ccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])s1 ZINC000100815895 554476480 /nfs/dbraw/zinc/47/64/80/554476480.db2.gz JSLONYOAOPNRHC-YDWXAUTNSA-N 0 0 606.638 6.614 50 5 KKBARN O=C(COc1ccc(Cl)cc1)NCc1nnc(SCc2ccc(C(F)(F)F)cc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000100816812 554476977 /nfs/dbraw/zinc/47/69/77/554476977.db2.gz UDARWQQTPCJBQJ-UHFFFAOYSA-N 0 0 577.972 5.835 50 5 KKBARN O=C(COc1ccc(Cl)cc1Cl)Nc1nnc(SCC(=O)Nc2nnc(-c3cccc([N+](=O)[O-])c3)s2)s1 ZINC000100816870 554477021 /nfs/dbraw/zinc/47/70/21/554477021.db2.gz QTOFEBZUBZPQSX-UHFFFAOYSA-N 0 0 598.475 5.020 50 5 KKBARN CCN1CCc2c(sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2-c2nc3ccccc3s2)C1 ZINC000100818233 554478500 /nfs/dbraw/zinc/47/85/00/554478500.db2.gz IACIUVADJQAHJX-UHFFFAOYSA-N 0 0 520.661 6.778 50 5 KKBARN CCOC(=O)c1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000100821476 554480790 /nfs/dbraw/zinc/48/07/90/554480790.db2.gz AZOUQNDFQHQXRC-XMMPIXPASA-N 0 0 551.621 5.164 50 5 KKBARN Cc1c(C(=O)O[C@H](c2ccccc2)C2CCN(C(=O)c3cccc([N+](=O)[O-])c3C)CC2)cccc1[N+](=O)[O-] ZINC000062566753 554506906 /nfs/dbraw/zinc/50/69/06/554506906.db2.gz ZDMXGCQDFQVWPQ-AREMUKBSSA-N 0 0 517.538 5.570 50 5 KKBARN Cc1ccccc1C(=O)CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C1=O ZINC000100947419 554535795 /nfs/dbraw/zinc/53/57/95/554535795.db2.gz MTMHQWHDZWUUFN-LJAQVGFWSA-N 0 0 582.016 5.771 50 5 KKBARN O=c1/c(=C\c2c3ccccc3cc3ccccc32)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000100954057 554538395 /nfs/dbraw/zinc/53/83/95/554538395.db2.gz VGQQPUVZNWSLKA-XNMXCUJWSA-N 0 0 565.654 6.533 50 5 KKBARN O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000101007379 554555468 /nfs/dbraw/zinc/55/54/68/554555468.db2.gz YQCQNCMMZYAIDQ-OAQYLSRUSA-N 0 0 507.337 5.801 50 5 KKBARN O=C(Nc1nc2n(n1)[C@@H](c1ccccc1)CC(c1ccc(Cl)cc1)=N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101017531 554561127 /nfs/dbraw/zinc/56/11/27/554561127.db2.gz RFDXMIMCECWFGR-HXUWFJFHSA-N 0 0 507.337 5.801 50 5 KKBARN Cc1cccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000101050539 554568664 /nfs/dbraw/zinc/56/86/64/554568664.db2.gz AUNZNOJLGKCCIF-BJMVGYQFSA-N 0 0 543.748 6.031 50 5 KKBARN O=[N+]([O-])c1ccc([C@H]2Nc3c(Br)cc(Br)cc3C(c3ccccc3)(c3ccccc3)O2)o1 ZINC000101055632 554569453 /nfs/dbraw/zinc/56/94/53/554569453.db2.gz COGDKXHRLMQHPW-QHCPKHFHSA-N 0 0 556.210 7.146 50 5 KKBARN Cc1ccc2oc3cc(NCCCN4CCN(c5ccccc5)CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000101057295 554569764 /nfs/dbraw/zinc/56/97/64/554569764.db2.gz HRDNLXCHNHHVMF-UHFFFAOYSA-N 0 0 544.655 5.874 50 5 KKBARN Cc1ccc(-n2c(=O)c3cc(I)ccc3nc2/C=C/c2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000101063206 554570969 /nfs/dbraw/zinc/57/09/69/554570969.db2.gz CZUUQQSNBNDUEE-VZUCSPMQSA-N 0 0 588.199 6.140 50 5 KKBARN O=C(C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2C=Cc3ccc(Cl)cc3N12)c1ccc(Br)cc1 ZINC000101064427 554571762 /nfs/dbraw/zinc/57/17/62/554571762.db2.gz PVQXMHMJFXHCEH-BUZMGHMJSA-N 0 0 578.806 5.283 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(Br)cc3)N3C=Cc4ccccc4[C@H]23)C1O ZINC000101064610 554572502 /nfs/dbraw/zinc/57/25/02/554572502.db2.gz RETAXBVUKMOBNA-LIONHTAISA-N 0 0 558.388 5.064 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1-c1ccc(Br)cc1 ZINC000101086406 554580753 /nfs/dbraw/zinc/58/07/53/554580753.db2.gz HULWKLLCTRPRLX-KGVSQERTSA-N 0 0 574.172 5.831 50 5 KKBARN CC[C@]12C(=O)[C@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000101114573 554642519 /nfs/dbraw/zinc/64/25/19/554642519.db2.gz DYGSLDJMGUBSDS-OSCFFGAZSA-N 0 0 506.558 5.701 50 5 KKBARN C[C@H](c1ccccc1)n1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000101116710 554643147 /nfs/dbraw/zinc/64/31/47/554643147.db2.gz FHRWEQUSBUPGBF-YVHXKWHWSA-N 0 0 603.660 6.587 50 5 KKBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N/C(=O)C(C)(C)Oc1ccc(Cl)cc1 ZINC000101177273 554665324 /nfs/dbraw/zinc/66/53/24/554665324.db2.gz QYFBEKKPEXAAJA-MHTZHOPKSA-N 0 0 563.054 5.269 50 5 KKBARN O=C(Nc1cccc(Cl)c1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(Cc1ccccc1)c2=O ZINC000101179660 554666003 /nfs/dbraw/zinc/66/60/03/554666003.db2.gz BZYZDJHIMHVYNA-UHFFFAOYSA-N 0 0 557.031 6.551 50 5 KKBARN O=C(NCc1ccccc1Cl)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(CCc1ccccc1)c2=O ZINC000101179766 554666166 /nfs/dbraw/zinc/66/61/66/554666166.db2.gz VATSWBXPCYDEBJ-UHFFFAOYSA-N 0 0 585.085 6.423 50 5 KKBARN O=C(c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(CCc1ccccc1)c2=O)N1CCN(c2ccccc2)CC1 ZINC000101179741 554666250 /nfs/dbraw/zinc/66/62/50/554666250.db2.gz JTUXRTIERXBSOH-UHFFFAOYSA-N 0 0 605.720 5.802 50 5 KKBARN COc1ccc(OC)c(-n2c3nc(SCc4cccc([N+](=O)[O-])c4)n(C4CCCCC4)c(=O)c3sc2=S)c1 ZINC000101180286 554666859 /nfs/dbraw/zinc/66/68/59/554666859.db2.gz KKGHYGLIAFIDGX-UHFFFAOYSA-N 0 0 570.718 6.701 50 5 KKBARN COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C(C)C)cc1OC ZINC000101185734 554668928 /nfs/dbraw/zinc/66/89/28/554668928.db2.gz QTCNGOMEIVXKCA-UHFFFAOYSA-N 0 0 558.635 5.215 50 5 KKBARN c1cc(CSc2nnc3c4c5c(sc4n4c(SCc6ccc7c(c6)OCO7)nnc4n23)CCCC5)cc2c1OCO2 ZINC000101189395 554670256 /nfs/dbraw/zinc/67/02/56/554670256.db2.gz DIVVYJYJINBIKQ-UHFFFAOYSA-N 0 0 602.723 5.908 50 5 KKBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc(-c4ccccc4)cc3)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101285238 554705722 /nfs/dbraw/zinc/70/57/22/554705722.db2.gz OPRLUGRJYOCIEP-RUZDIDTESA-N 0 0 527.606 5.998 50 5 KKBARN Cc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4cccc(Cl)c4)nn3[C@@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000101286959 554706130 /nfs/dbraw/zinc/70/61/30/554706130.db2.gz BBYLWWIFGGUWTO-RUZDIDTESA-N 0 0 561.067 6.676 50 5 KKBARN COc1ccc(Cl)cc1NC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21 ZINC000101307990 554715759 /nfs/dbraw/zinc/71/57/59/554715759.db2.gz NZMKGDDVLRLHFW-UHFFFAOYSA-N 0 0 581.010 5.263 50 5 KKBARN COc1cc2nc(SCC(=O)Nc3ccc(C)c(F)c3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000101308210 554716148 /nfs/dbraw/zinc/71/61/48/554716148.db2.gz VVEIMESJHMUISY-UHFFFAOYSA-N 0 0 548.556 5.048 50 5 KKBARN O=C1S/C(=C\c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000101341702 554735863 /nfs/dbraw/zinc/73/58/63/554735863.db2.gz BUOOMYDPVLSZRH-MSXFZWOLSA-N 0 0 538.412 7.141 50 5 KKBARN COCCn1c(=N)c(-c2nc(-c3cccs3)c(NC(=O)c3ccc(Cl)cc3)s2)cc2c1nc1ccccn1c2=O ZINC000101349447 554737850 /nfs/dbraw/zinc/73/78/50/554737850.db2.gz IDLKETWYRVWRKP-UHFFFAOYSA-N 0 0 589.102 5.533 50 5 KKBARN COCCn1c(=N)c(-c2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccc(C)cc3)s2)cc2c1nc1ccccn1c2=O ZINC000101349465 554738046 /nfs/dbraw/zinc/73/80/46/554738046.db2.gz SRCSRJDJWIKWFQ-UHFFFAOYSA-N 0 0 597.100 5.780 50 5 KKBARN CC(=O)Nc1ccc(OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OC/C=C/c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101509096 554791694 /nfs/dbraw/zinc/79/16/94/554791694.db2.gz UFIBXKSKPRLZFQ-XPZLYCDASA-N 0 0 611.651 5.667 50 5 KKBARN Cc1cc(C)cc(N2C(=O)[C@H](C)S[C@@]23c2ccccc2N(CN2CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC2)C3=O)c1 ZINC000101514934 554793773 /nfs/dbraw/zinc/79/37/73/554793773.db2.gz MEPMRLKYLAPBKL-URAOTHONSA-N 0 0 625.673 5.678 50 5 KKBARN Cc1cc(C)cc(N2C(=O)[C@@H](C)S[C@]23c2ccccc2N(CN2CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC2)C3=O)c1 ZINC000101514937 554793816 /nfs/dbraw/zinc/79/38/16/554793816.db2.gz MEPMRLKYLAPBKL-DFXYEROKSA-N 0 0 625.673 5.678 50 5 KKBARN COc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101585795 554801410 /nfs/dbraw/zinc/80/14/10/554801410.db2.gz FNYDWJUVKLWRMT-AREMUKBSSA-N 0 0 538.564 5.288 50 5 KKBARN CCOC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O ZINC000101633520 554812118 /nfs/dbraw/zinc/81/21/18/554812118.db2.gz YKIPXVHGPGCIEB-MFOYZWKCSA-N 0 0 555.790 5.189 50 5 KKBARN CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CNc3ccc(N4C(=O)C[C@H](c5ccccc5)C4=O)cc3[N+](=O)[O-])CCC[C@]21C ZINC000101638924 554813823 /nfs/dbraw/zinc/81/38/23/554813823.db2.gz CFTRUGIZQGOWFR-DPFUEPCGSA-N 0 0 579.741 7.888 50 5 KKBARN CC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000101658083 554820282 /nfs/dbraw/zinc/82/02/82/554820282.db2.gz ACRMVVAQSHNTOO-MUUNZHRXSA-N 0 0 528.996 6.026 50 5 KKBARN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000101670088 554823596 /nfs/dbraw/zinc/82/35/96/554823596.db2.gz SHEJUFCNSNOQPC-QVJCSHTLSA-N 0 0 611.698 7.040 50 5 KKBARN COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000101670839 554824224 /nfs/dbraw/zinc/82/42/24/554824224.db2.gz FCQOIALZWRCTEL-ZXFZPVEDSA-N 0 0 585.616 5.850 50 5 KKBARN CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000101671151 554824640 /nfs/dbraw/zinc/82/46/40/554824640.db2.gz GRKVKYDAHGSZLD-WEWMWRJBSA-N 0 0 604.413 5.666 50 5 KKBARN O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 ZINC000101895226 554846928 /nfs/dbraw/zinc/84/69/28/554846928.db2.gz ZROFMDBZHNTQJE-IXXPZIILSA-N 0 0 575.496 7.939 50 5 KKBARN O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000101920794 554851596 /nfs/dbraw/zinc/85/15/96/554851596.db2.gz COLUWPJXXXGWMH-UHFFFAOYSA-N 0 0 563.035 6.139 50 5 KKBARN O=C([C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000101978993 554863342 /nfs/dbraw/zinc/86/33/42/554863342.db2.gz ATJCELYOUQRWTN-RRPNLBNLSA-N 0 0 530.650 5.228 50 5 KKBARN CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(Cl)cc1Cl)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000102097378 554879850 /nfs/dbraw/zinc/87/98/50/554879850.db2.gz CVRLVIHSOUZYIN-RUZDIDTESA-N 0 0 546.476 6.236 50 5 KKBARN O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@@H]3C2=O)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000102099071 554880693 /nfs/dbraw/zinc/88/06/93/554880693.db2.gz LJUAMUHYLHHXHT-PKKYCPKDSA-N 0 0 604.615 6.500 50 5 KKBARN O=C(Oc1cccc([C@H]2Nc3sc4c(c3C(=O)N2)CCN(Cc2ccccc2)C4)c1)c1ccc([N+](=O)[O-])cc1 ZINC000102100809 554881479 /nfs/dbraw/zinc/88/14/79/554881479.db2.gz MIBFGIZWMZQJRU-AREMUKBSSA-N 0 0 540.601 5.863 50 5 KKBARN Cc1ccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccc(C)cc2C)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102120906 554883781 /nfs/dbraw/zinc/88/37/81/554883781.db2.gz NWMSTVLVYQVMLN-MHZLTWQESA-N 0 0 536.592 5.896 50 5 KKBARN COc1ccc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1Cl ZINC000102132427 554886726 /nfs/dbraw/zinc/88/67/26/554886726.db2.gz MJZMZNIUKRCZBX-UHFFFAOYSA-N 0 0 556.019 5.809 50 5 KKBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)cnn2-c2ccc(F)cc2)CC1 ZINC000102132806 554886822 /nfs/dbraw/zinc/88/68/22/554886822.db2.gz DVPXZKLXEHBMDX-UHFFFAOYSA-N 0 0 527.528 5.426 50 5 KKBARN Cc1ccc(S(=O)(=O)c2cc(OC(=O)c3ccc(C)c([N+](=O)[O-])c3)ccc2OC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000102139937 554888474 /nfs/dbraw/zinc/88/84/74/554888474.db2.gz HHBISNUCKDBXFS-UHFFFAOYSA-N 0 0 590.566 5.699 50 5 KKBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OC)c2)N3)C1 ZINC000102156474 554889871 /nfs/dbraw/zinc/88/98/71/554889871.db2.gz BOJWIJXYDNXOAA-JOCHJYFZSA-N 0 0 569.552 5.309 50 5 KKBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OC)c2)N3)C1 ZINC000102156469 554889909 /nfs/dbraw/zinc/88/99/09/554889909.db2.gz BOJWIJXYDNXOAA-QFIPXVFZSA-N 0 0 569.552 5.309 50 5 KKBARN O=C(c1cc(Cl)ccc1[N+](=O)[O-])N(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1c(F)c(F)c(F)c(F)c1F ZINC000102233279 554900802 /nfs/dbraw/zinc/90/08/02/554900802.db2.gz LURQEWRZUOGDFM-UHFFFAOYSA-N 0 0 550.179 5.993 50 5 KKBARN CCC(C)(C)c1ccc(OCCCCNc2cc(Oc3ccc([N+](=O)[O-])cc3)c3ccccc3c2O)c(C(C)(C)CC)c1 ZINC000102402879 554920309 /nfs/dbraw/zinc/92/03/09/554920309.db2.gz WFGGXQAWONGAAT-UHFFFAOYSA-N 0 0 584.757 9.892 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(C)c(C)c2)c(=O)n1-c1sc2c(c1C(=O)OC)CCCC2 ZINC000102425715 554925805 /nfs/dbraw/zinc/92/58/05/554925805.db2.gz WXSIZFWKQWJBTJ-UHFFFAOYSA-N 0 0 563.683 6.179 50 5 KKBARN COc1ccc(C2CC(=O)C(C(c3ccc([N+](=O)[O-])cc3)C3C(=O)CC(c4ccc(OC)cc4)CC3=O)C(=O)C2)cc1 ZINC000102424813 554925811 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Cc1ccc2oc3cc(NCCN4CCN(c5cccc(C(F)(F)F)c5)CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000102451463 554932071 /nfs/dbraw/zinc/93/20/71/554932071.db2.gz BBAIQUOUCNFOFL-UHFFFAOYSA-N 0 0 598.625 6.502 50 5 KKBARN COc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000102476331 554936787 /nfs/dbraw/zinc/93/67/87/554936787.db2.gz DEMSRUFOWHJLDJ-NYYWCZLTSA-N 0 0 559.747 5.731 50 5 KKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000102485835 554938282 /nfs/dbraw/zinc/93/82/82/554938282.db2.gz LYSZPNSRNSPJSA-JGCGQSQUSA-N 0 0 547.611 7.890 50 5 KKBARN O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000102512435 554946796 /nfs/dbraw/zinc/94/67/96/554946796.db2.gz LJUAMUHYLHHXHT-RWIFEVTBSA-N 0 0 604.615 6.500 50 5 KKBARN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1cccs1)[C@]21C(=O)Nc2ccccc21 ZINC000102544713 554958774 /nfs/dbraw/zinc/95/87/74/554958774.db2.gz KUEKYYDBCBGJPW-QODLHPCFSA-N 0 0 561.619 5.903 50 5 KKBARN O=[N+]([O-])c1ccccc1SN[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl ZINC000102580383 554972227 /nfs/dbraw/zinc/97/22/27/554972227.db2.gz RVKMCRWPHAQOEH-ZDUSSCGKSA-N 0 0 530.684 5.637 50 5 KKBARN O=[N+]([O-])c1ccccc1SN[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl ZINC000102580404 554972262 /nfs/dbraw/zinc/97/22/62/554972262.db2.gz VURUKHBYKDGOFF-ZDUSSCGKSA-N 0 0 530.684 5.637 50 5 KKBARN Nc1c2cc([N+](=O)[O-])ccc2[nH]c(=O)c1Sc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1 ZINC000102606723 554979610 /nfs/dbraw/zinc/97/96/10/554979610.db2.gz ZBUDVSLVDVWKQG-UHFFFAOYSA-N 0 0 549.568 5.661 50 5 KKBARN COCCn1c(=N)c(-c2nc(-c3ccccc3)c(NC(=O)c3cccs3)s2)cc2c1nc1ccc(C)cn1c2=O ZINC000102621013 554986770 /nfs/dbraw/zinc/98/67/70/554986770.db2.gz VRILZNYHAAXSHB-UHFFFAOYSA-N 0 0 568.684 5.188 50 5 KKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000102648866 554994628 /nfs/dbraw/zinc/99/46/28/554994628.db2.gz PMCNEAFZCMADMF-MUUNZHRXSA-N 0 0 515.997 7.283 50 5 KKBARN CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000102652293 554996467 /nfs/dbraw/zinc/99/64/67/554996467.db2.gz QZCLECMXDQFQAD-RUZDIDTESA-N 0 0 615.634 5.845 50 5 KKBARN Cc1c(-c2ccc(/C=c3\sc4n(c3=O)[C@H](c3cccs3)C3=C(N=4)c4ccccc4CC3)o2)cccc1[N+](=O)[O-] ZINC000102658340 554999609 /nfs/dbraw/zinc/99/96/09/554999609.db2.gz DIVQYLRIROALKE-FUFNRSNVSA-N 0 0 551.649 5.857 50 5 KKBARN COc1cccc(-n2c(=O)c3ccc(C(=O)N4CCCCC4)cc3nc2SCc2cccc([N+](=O)[O-])c2)c1 ZINC000102680875 555005363 /nfs/dbraw/zinc/00/53/63/555005363.db2.gz LPHBXNADLBZTNO-UHFFFAOYSA-N 0 0 530.606 5.221 50 5 KKBARN O=C(NCc1ccccc1)C1CCC(Cn2c(=O)c3ccccc3nc2SCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000102754584 555046294 /nfs/dbraw/zinc/04/62/94/555046294.db2.gz ZBELZPFAQSHLSL-UHFFFAOYSA-N 0 0 542.661 5.720 50 5 KKBARN O=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)Sc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000102766471 555055249 /nfs/dbraw/zinc/05/52/49/555055249.db2.gz JPUKQJXWICHOFI-UQQQWYQISA-N 0 0 535.025 5.077 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102766786 555055445 /nfs/dbraw/zinc/05/54/45/555055445.db2.gz VOSIDTGGCYSXFF-NJDAHSKKSA-N 0 0 518.740 5.606 50 5 KKBARN O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)N(Cc2ncc(-c3ccc(Cl)cc3)o2)Cc2ncc(-c3ccc(Cl)cc3)o2)cc1 ZINC000102771264 555059650 /nfs/dbraw/zinc/05/96/50/555059650.db2.gz ZFRVEVAMSGVQLR-PWUYWRBVSA-N 0 0 595.439 6.308 50 5 KKBARN Cc1ccccc1CN1C(=O)/C(=C\c2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)Sc2ccccc21 ZINC000102779840 555065360 /nfs/dbraw/zinc/06/53/60/555065360.db2.gz WKMWXJHCSWGKFA-WEMUVCOSSA-N 0 0 590.705 6.546 50 5 KKBARN O=C(c1ccc(Br)cc1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102783729 555066918 /nfs/dbraw/zinc/06/69/18/555066918.db2.gz UPXAIBKCVDMGMP-FNRKQHGDSA-N 0 0 561.392 6.702 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 ZINC000102792595 555069531 /nfs/dbraw/zinc/06/95/31/555069531.db2.gz RVJNPKVPCKOEAF-ZFEPTCRASA-N 0 0 540.834 7.992 50 5 KKBARN CC[C@@H](C(=O)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4[N+](=O)[O-])n32)C[C@@H]1C)c1ccccc1 ZINC000102814441 555075917 /nfs/dbraw/zinc/07/59/17/555075917.db2.gz XWKOADJTDKGCLV-RBBKRZOGSA-N 0 0 535.608 5.084 50 5 KKBARN Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N32)cc1 ZINC000102870539 555100741 /nfs/dbraw/zinc/10/07/41/555100741.db2.gz XLAZJFUBGHRGIC-RCFASBGUSA-N 0 0 583.644 6.458 50 5 KKBARN CN1C(=O)[C@@H](C(c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)[C@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 ZINC000102899169 555138816 /nfs/dbraw/zinc/13/88/16/555138816.db2.gz SUVFUFALJBPNIU-SVBPBHIXSA-N 0 0 583.984 5.543 50 5 KKBARN CCOc1ccc(/C=C2\CCCC3=C2N=c2s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n2[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000102901970 555140424 /nfs/dbraw/zinc/14/04/24/555140424.db2.gz DCAYBBNFLNYKAP-RIUZKRKCSA-N 0 0 593.705 6.188 50 5 KKBARN Cc1cc([N+](=O)[O-])ccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C1=C(N=2)/C(=C\c2ccc(Cl)cc2)CCC1 ZINC000102916701 555144172 /nfs/dbraw/zinc/14/41/72/555144172.db2.gz SPVJNZAKSVGKMB-MQEFOJMNSA-N 0 0 588.516 7.006 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc4c(c3)OCO4)CCC[C@H]2[C@H]1c1ccc2c(c1)OCO2 ZINC000102928410 555153738 /nfs/dbraw/zinc/15/37/38/555153738.db2.gz VXGNXCVRIIXHSM-QVLFLLHISA-N 0 0 610.623 5.326 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000102928604 555154184 /nfs/dbraw/zinc/15/41/84/555154184.db2.gz OMOKKGZHHSVWMZ-XRQYFHGVSA-N 0 0 610.711 6.666 50 5 KKBARN Cc1ccc(NC(=O)c2sc(NC3CCCCC3)c(C(=O)Nc3ccc(Cl)cc3Cl)c2N)c([N+](=O)[O-])c1 ZINC000102930216 555156696 /nfs/dbraw/zinc/15/66/96/555156696.db2.gz IDGOBCAWGPZIDR-QFIPXVFZSA-N 0 0 562.479 6.056 50 5 KKBARN O=C(O/C(c1ccccc1)=C1/CCCC(Sc2ccccc2[N+](=O)[O-])=C1N1CCOCC1)c1ccccc1 ZINC000102934174 555161250 /nfs/dbraw/zinc/16/12/50/555161250.db2.gz RAYCEUORYNDBRX-OLFWJLLRSA-N 0 0 528.630 6.683 50 5 KKBARN C[C@H]1N(C)c2cc(NC(=O)c3cccs3)c([P@@](=O)(Nc3ccccc3[N+](=O)[O-])N3CCOCC3)cc2C1(C)C ZINC000102941614 555170116 /nfs/dbraw/zinc/17/01/16/555170116.db2.gz RMEATOQVOHWSIB-CCXGIQIYSA-N 0 0 569.624 5.287 50 5 KKBARN O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102968132 555180654 /nfs/dbraw/zinc/18/06/54/555180654.db2.gz XXUYTCZNLKJVAE-CJYJFGQLSA-N 0 0 562.582 6.858 50 5 KKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c1 ZINC000102972926 555182786 /nfs/dbraw/zinc/18/27/86/555182786.db2.gz VWNOZGKGURHWBE-IRLDBZIGSA-N 0 0 563.633 7.016 50 5 KKBARN O=[N+]([O-])c1cc(S(=O)(=O)N(c2cccc(C(F)(F)F)c2)S(=O)(=O)/C=C/c2ccccc2)ccc1Cl ZINC000102973632 555183608 /nfs/dbraw/zinc/18/36/08/555183608.db2.gz NCPMGIIJSCLQKF-VAWYXSNFSA-N 0 0 546.932 5.463 50 5 KKBARN C[C@H](OC(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000102975123 555184568 /nfs/dbraw/zinc/18/45/68/555184568.db2.gz GJHRPFWEXAZYED-LBPRGKRZSA-N 0 0 589.907 5.391 50 5 KKBARN Cc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000102975321 555184917 /nfs/dbraw/zinc/18/49/17/555184917.db2.gz VJUGMKUFZCKJGZ-SANMLTNESA-N 0 0 563.563 5.380 50 5 KKBARN COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000102979651 555187067 /nfs/dbraw/zinc/18/70/67/555187067.db2.gz MDFUAEVLYTZLFK-XTFSCAMASA-N 0 0 602.043 6.875 50 5 KKBARN CCOc1ccc(-n2c(=O)c3c(nc2S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)sc2c3CCCC2)cc1 ZINC000102997888 555197106 /nfs/dbraw/zinc/19/71/06/555197106.db2.gz VAPDXCLAKODBHH-HNNXBMFYSA-N 0 0 585.107 6.406 50 5 KKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2nc(CN3CCCCC3)nc3sc4c(c32)CCC4)CC1 ZINC000103006215 555203934 /nfs/dbraw/zinc/20/39/34/555203934.db2.gz RUJNQWHBFACXKC-UHFFFAOYSA-N 0 0 546.619 5.420 50 5 KKBARN CC(C)c1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nnc1-c1ccc(Cl)cc1 ZINC000103006754 555204299 /nfs/dbraw/zinc/20/42/99/555204299.db2.gz KPSQUDOKGAQRTH-MRXNPFEDSA-N 0 0 556.475 7.392 50 5 KKBARN O=C(NCCN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O)c1cc(-c2cccc3ccccc32)nc2ccccc21 ZINC000103021750 555213176 /nfs/dbraw/zinc/21/31/76/555213176.db2.gz PLWYIRISYIYXGS-MIXAMLLLSA-N 0 0 574.618 6.430 50 5 KKBARN Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000103053655 555235258 /nfs/dbraw/zinc/23/52/58/555235258.db2.gz FDEBJVHOVDYLNL-UHFFFAOYSA-N 0 0 541.935 5.087 50 5 KKBARN C[C@H](CCc1ccccc1)NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103053729 555235362 /nfs/dbraw/zinc/23/53/62/555235362.db2.gz FUUYBSKGMMQUCD-QGZVFWFLSA-N 0 0 580.888 5.344 50 5 KKBARN CC(C)OC(=O)c1ccc(CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000103053763 555235380 /nfs/dbraw/zinc/23/53/80/555235380.db2.gz WDLKGOYAZRLTCG-UHFFFAOYSA-N 0 0 546.907 5.821 50 5 KKBARN O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)N1CCc2ccccc21 ZINC000103053788 555235693 /nfs/dbraw/zinc/23/56/93/555235693.db2.gz SNHGETVKULVTBR-UHFFFAOYSA-N 0 0 539.919 5.052 50 5 KKBARN Cc1csc(Sc2ccc(C(=O)OCc3cc(=O)oc4cc(Br)ccc34)cc2[N+](=O)[O-])n1 ZINC000103057644 555238670 /nfs/dbraw/zinc/23/86/70/555238670.db2.gz CBQPSFLIXRRURL-UHFFFAOYSA-N 0 0 533.381 5.737 50 5 KKBARN Cc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(Cc3ccccc3)CC2)c(C)n1C[C@H]1CCCO1 ZINC000103060287 555241358 /nfs/dbraw/zinc/24/13/58/555241358.db2.gz FEEBVLDXOPRFJZ-HHHXNRCGSA-N 0 0 559.663 5.691 50 5 KKBARN Cc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(Cc3ccccc3)CC2)c(C)n1C[C@@H]1CCCO1 ZINC000103060285 555241362 /nfs/dbraw/zinc/24/13/62/555241362.db2.gz FEEBVLDXOPRFJZ-MHZLTWQESA-N 0 0 559.663 5.691 50 5 KKBARN CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(C)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103064096 555244725 /nfs/dbraw/zinc/24/47/25/555244725.db2.gz OQMUDUYSRTVCAD-XTNJDWLCSA-N 0 0 548.643 6.472 50 5 KKBARN O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)O[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 ZINC000103066991 555247166 /nfs/dbraw/zinc/24/71/66/555247166.db2.gz LMDCRSNBMCIIKB-JOCHJYFZSA-N 0 0 575.883 5.176 50 5 KKBARN CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccco1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103068749 555249463 /nfs/dbraw/zinc/24/94/63/555249463.db2.gz XOQHPXKMZUPCPM-HHHXNRCGSA-N 0 0 532.984 6.010 50 5 KKBARN CC(C)(C)c1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000103079654 555258303 /nfs/dbraw/zinc/25/83/03/555258303.db2.gz SQIVIPPHVFJDRR-HEHNFIMWSA-N 0 0 535.600 6.723 50 5 KKBARN COc1ccc(C)cc1NC1=C(Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C(=O)N(c2ccc(C)cc2)C1=O ZINC000103081224 555259924 /nfs/dbraw/zinc/25/99/24/555259924.db2.gz XUVVPPKDDVODFG-UHFFFAOYSA-N 0 0 594.649 6.462 50 5 KKBARN COc1cc(NC(=O)COC(=O)c2c3ccccc3nc3c2C[C@H](C(C)(C)C)C/C3=C/c2cccs2)c(C)cc1[N+](=O)[O-] ZINC000103081872 555260878 /nfs/dbraw/zinc/26/08/78/555260878.db2.gz XRUOIGOAMQEHTO-WOHXKIKESA-N 0 0 599.709 7.466 50 5 KKBARN C[C@@H](OC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cn1 ZINC000103083566 555262417 /nfs/dbraw/zinc/26/24/17/555262417.db2.gz VCTSRFVZZKTPQD-GMYFBSLISA-N 0 0 542.979 6.252 50 5 KKBARN COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2CN2CCN(C(=O)[C@H]3CCC[C@H](OC)C3)CC2)cc1 ZINC000103087251 555265858 /nfs/dbraw/zinc/26/58/58/555265858.db2.gz GBUACEOITCHEQV-SVEHJYQDSA-N 0 0 583.689 5.435 50 5 KKBARN COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1 ZINC000103087245 555265868 /nfs/dbraw/zinc/26/58/68/555265868.db2.gz KRXOUHVVNHTVSQ-UHFFFAOYSA-N 0 0 579.632 5.611 50 5 KKBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(OC)cc1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000103093643 555272556 /nfs/dbraw/zinc/27/25/56/555272556.db2.gz DUAAVJAQKOZLJM-SANMLTNESA-N 0 0 584.551 5.089 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc21)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000103099699 555277471 /nfs/dbraw/zinc/27/74/71/555277471.db2.gz WDPBWHGSQRRNNL-UHFFFAOYSA-N 0 0 537.959 6.926 50 5 KKBARN CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)cc1NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000103100011 555277687 /nfs/dbraw/zinc/27/76/87/555277687.db2.gz NQUSSRJWGCTGKG-RMKNXTFCSA-N 0 0 549.388 6.002 50 5 KKBARN CCOC(=O)c1c(NC(=O)[C@@H](OC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c2ccccc2)sc2c1CC[C@H](C)C2 ZINC000103100784 555278235 /nfs/dbraw/zinc/27/82/35/555278235.db2.gz YKOQWNOSOANRTO-FYSMJZIKSA-N 0 0 552.605 5.503 50 5 KKBARN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000103111116 555285261 /nfs/dbraw/zinc/28/52/61/555285261.db2.gz XGZHWJFUHNIJCE-NDEPHWFRSA-N 0 0 598.011 6.023 50 5 KKBARN COc1cc(NC(=O)CSc2nc3scc(-c4cccs4)c3c(=O)n2C(C)C)c(C)cc1[N+](=O)[O-] ZINC000103122905 555291636 /nfs/dbraw/zinc/29/16/36/555291636.db2.gz CTGLQKDEOLHPNN-UHFFFAOYSA-N 0 0 530.653 5.723 50 5 KKBARN Cc1ccccc1CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1Cl ZINC000103128737 555296965 /nfs/dbraw/zinc/29/69/65/555296965.db2.gz NALFSXIGEGTTLY-UHFFFAOYSA-N 0 0 528.421 6.013 50 5 KKBARN COc1ccc(Cl)cc1-n1c(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nnc1-c1cccc(Cl)c1 ZINC000103130725 555299768 /nfs/dbraw/zinc/29/97/68/555299768.db2.gz VEPUCPAZHRATPS-CYBMUJFWSA-N 0 0 578.865 6.931 50 5 KKBARN Cc1ccc(-c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)[nH]c2-c2ccc(C)cc2)cc1 ZINC000103134961 555304500 /nfs/dbraw/zinc/30/45/00/555304500.db2.gz IGQMLRWNEKXQLI-UHFFFAOYSA-N 0 0 537.439 6.762 50 5 KKBARN O=C(OCc1cc(=O)oc2cc(O)ccc12)c1c2ccccc2nc2c1CCC/C2=C/c1ccc([N+](=O)[O-])cc1 ZINC000103139133 555309099 /nfs/dbraw/zinc/30/90/99/555309099.db2.gz AFSIYFNFMIQAHI-RGEXLXHISA-N 0 0 534.524 6.189 50 5 KKBARN COCCN(CC(=O)N(Cc1sccc1C)Cc1ccc(F)cc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103150676 555316740 /nfs/dbraw/zinc/31/67/40/555316740.db2.gz HQUHWAQGWOLLGC-UHFFFAOYSA-N 0 0 534.009 5.075 50 5 KKBARN O=C(OCc1ccccc1)N1CCCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4[N+](=O)[O-])n32)CC1 ZINC000103190253 555333170 /nfs/dbraw/zinc/33/31/70/555333170.db2.gz APYKGIWXXRDGKX-UHFFFAOYSA-N 0 0 557.998 5.355 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC[C@H]2CCCO2)c1 ZINC000103192781 555334133 /nfs/dbraw/zinc/33/41/33/555334133.db2.gz TUNRPHNJOZDXEH-HHHXNRCGSA-N 0 0 557.651 5.607 50 5 KKBARN Cc1cccc(CSc2nnc([C@H](C)NC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000103197646 555335727 /nfs/dbraw/zinc/33/57/27/555335727.db2.gz PETAPGFXTROWOX-SFHVURJKSA-N 0 0 532.582 5.484 50 5 KKBARN CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103332721 555359630 /nfs/dbraw/zinc/35/96/30/555359630.db2.gz RPAXCEFFCPZUKA-JVNOLKNPSA-N 0 0 597.671 6.794 50 5 KKBARN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103360751 555364946 /nfs/dbraw/zinc/36/49/46/555364946.db2.gz FFCJGKNIBBEHFF-IBGZPJMESA-N 0 0 542.404 5.400 50 5 KKBARN COc1ccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2CN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000103385105 555373712 /nfs/dbraw/zinc/37/37/12/555373712.db2.gz CIARQCYKLKFOHN-UHFFFAOYSA-N 0 0 575.669 6.160 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(CN4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103388459 555374989 /nfs/dbraw/zinc/37/49/89/555374989.db2.gz KTNAFJUDJDJNDW-UHFFFAOYSA-N 0 0 575.669 6.242 50 5 KKBARN COCCCN1C(=O)C(Nc2ccc(C)c(C)c2)=C(Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C1=O ZINC000103389225 555375448 /nfs/dbraw/zinc/37/54/48/555375448.db2.gz OTEMIPYUTFUOGO-UHFFFAOYSA-N 0 0 560.632 5.285 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398245 555384682 /nfs/dbraw/zinc/38/46/82/555384682.db2.gz ZIUYPWCGWZQAGG-UHFFFAOYSA-N 0 0 620.031 7.207 50 5 KKBARN Cc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)C(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000103399000 555385560 /nfs/dbraw/zinc/38/55/60/555385560.db2.gz KQGCTUNIXLXNPJ-UHFFFAOYSA-N 0 0 568.586 6.284 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(S(=O)(=O)c5ccccc5)CC4)n3c2)c1 ZINC000103409326 555395401 /nfs/dbraw/zinc/39/54/01/555395401.db2.gz BJCHLVUSBWLJHW-UHFFFAOYSA-N 0 0 597.697 5.482 50 5 KKBARN Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)n3c2)c1 ZINC000103418791 555398413 /nfs/dbraw/zinc/39/84/13/555398413.db2.gz LDHDFYGTLRKHRA-UHFFFAOYSA-N 0 0 626.695 5.608 50 5 KKBARN COc1ccc(C)cc1NC1=C(Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)C(=O)N(Cc2ccco2)C1=O ZINC000103424470 555404692 /nfs/dbraw/zinc/40/46/92/555404692.db2.gz PKTZIFKAFCNMLD-UHFFFAOYSA-N 0 0 584.610 5.742 50 5 KKBARN Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(CN4CCN(S(=O)(=O)c5cccc([N+](=O)[O-])c5)CC4)n3c2)c1 ZINC000103424831 555405120 /nfs/dbraw/zinc/40/51/20/555405120.db2.gz JXGWASFYPYNNII-UHFFFAOYSA-N 0 0 581.698 5.700 50 5 KKBARN COc1ccc(N2C(=O)C(Nc3ccc(C)c(C)c3)=C(Sc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C2=O)cc1 ZINC000103425298 555405935 /nfs/dbraw/zinc/40/59/35/555405935.db2.gz ZYVNQIOYHAMBHT-UHFFFAOYSA-N 0 0 594.649 6.462 50 5 KKBARN O=C(Cc1ccc(F)cc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103427887 555409558 /nfs/dbraw/zinc/40/95/58/555409558.db2.gz PLBFVOHMBOOJRV-UHFFFAOYSA-N 0 0 584.051 6.256 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)c5ccccc5Cl)CC4)n3c2)c1 ZINC000103427847 555409579 /nfs/dbraw/zinc/40/95/79/555409579.db2.gz PFDWGUYBSCMGPM-UHFFFAOYSA-N 0 0 596.087 6.587 50 5 KKBARN Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)COCc5ccccc5)CC4)n3c2)c1 ZINC000103428559 555411345 /nfs/dbraw/zinc/41/13/45/555411345.db2.gz UHLCOARYFYUDFH-UHFFFAOYSA-N 0 0 575.669 5.746 50 5 KKBARN O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccc(Cl)cc2)c1)NCc1ccccc1 ZINC000103428817 555411755 /nfs/dbraw/zinc/41/17/55/555411755.db2.gz VQBFAXCCQFLDTR-SANMLTNESA-N 0 0 525.992 7.360 50 5 KKBARN COc1ccc(C(=O)N2CCN(Cc3c(-c4ccc(C)cc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn43)CC2)cc1 ZINC000103430881 555412946 /nfs/dbraw/zinc/41/29/46/555412946.db2.gz FNRJUCBTGMVFON-UHFFFAOYSA-N 0 0 561.642 5.852 50 5 KKBARN CC[C@H](C)NC(=O)c1nn(-c2cccc(Cl)c2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N[C@@H](C)CC)c1C ZINC000103434192 555416805 /nfs/dbraw/zinc/41/68/05/555416805.db2.gz PNCLGTVZAQXTAL-HOTGVXAUSA-N 0 0 564.064 5.140 50 5 KKBARN COc1ccc(C(=O)N2CCN(Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cc(C)ccc5C)cn43)CC2)cc1 ZINC000103434731 555417367 /nfs/dbraw/zinc/41/73/67/555417367.db2.gz XAKOGNINCLRYHK-UHFFFAOYSA-N 0 0 575.669 6.160 50 5 KKBARN COc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)cc1 ZINC000103435127 555417735 /nfs/dbraw/zinc/41/77/35/555417735.db2.gz YKNRMTFNMQKESP-UHFFFAOYSA-N 0 0 595.609 5.066 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103546701 555441086 /nfs/dbraw/zinc/44/10/86/555441086.db2.gz IBCZGCCENCMFBC-KCIBBDPESA-N 0 0 576.008 6.104 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000103549391 555442300 /nfs/dbraw/zinc/44/23/00/555442300.db2.gz HKAUMPZMOFDTTB-UIUKDCGCSA-N 0 0 585.616 5.850 50 5 KKBARN COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103555403 555445758 /nfs/dbraw/zinc/44/57/58/555445758.db2.gz JPSWEZZIEGDXBS-CUTZTJRCSA-N 0 0 615.642 5.858 50 5 KKBARN CCc1cc2c(cc1OC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)oc(C(F)(F)F)c(Oc1ccc([N+](=O)[O-])cc1)c2=O ZINC000103632060 555459856 /nfs/dbraw/zinc/45/98/56/555459856.db2.gz OJYJXYOQSWKPPO-HXUWFJFHSA-N 0 0 608.566 6.920 50 5 KKBARN Cc1noc(/C=C\c2cc(I)cc(I)c2OC(C)C)c1[N+](=O)[O-] ZINC000103731588 555465570 /nfs/dbraw/zinc/46/55/70/555465570.db2.gz DWJMRNIZTWFNFN-PLNGDYQASA-N 0 0 540.095 5.058 50 5 KKBARN COc1ccc(C2c3c(=O)oc4ccccc4c3Oc3c4ccccc4oc(=O)c32)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000103925847 571369915 /nfs/dbraw/zinc/36/99/15/571369915.db2.gz ZCDFBVKVDFGEEB-UHFFFAOYSA-N 0 0 577.549 5.964 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)CC(C)C)CC4)n3c2)c1 ZINC000104063980 571372054 /nfs/dbraw/zinc/37/20/54/571372054.db2.gz VCMDXASYHBVXTO-UHFFFAOYSA-N 0 0 541.652 5.666 50 5 KKBARN CCCCCOc1ccc(N2C(C)=C(C(=O)OCC)C(c3ccc([N+](=O)[O-])cc3)C(C(=O)OCC)=C2C)cc1 ZINC000104164483 571375810 /nfs/dbraw/zinc/37/58/10/571375810.db2.gz CJQCVPFRCSZXJP-UHFFFAOYSA-N 0 0 536.625 6.442 50 5 KKBARN O=C(c1cc(-c2ccccc2)nc2ccccc21)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000104195130 571376492 /nfs/dbraw/zinc/37/64/92/571376492.db2.gz FIDAJOKZORRRTG-ZAJBXJAYSA-N 0 0 609.642 8.155 50 5 KKBARN O=C(COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1cccc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 ZINC000104580876 571381576 /nfs/dbraw/zinc/38/15/76/571381576.db2.gz GCODDWNURPPSSJ-ZVHZXABRSA-N 0 0 536.628 6.962 50 5 KKBARN COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000105796034 571408760 /nfs/dbraw/zinc/40/87/60/571408760.db2.gz SOBMLYLWTNXPKK-TWJOJJKGSA-N 0 0 574.387 5.570 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OCc1cccc(F)c1 ZINC000105980205 571409775 /nfs/dbraw/zinc/40/97/75/571409775.db2.gz LREMJMFACUMHIU-UUYOSTAYSA-N 0 0 573.396 6.321 50 5 KKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000105980213 571409823 /nfs/dbraw/zinc/40/98/23/571409823.db2.gz FYAPHYXEUMIKMG-QRVIBDJDSA-N 0 0 559.427 7.116 50 5 KKBARN O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000106020936 571410882 /nfs/dbraw/zinc/41/08/82/571410882.db2.gz BBUWHNWAKLCWMN-OYUWMTPXSA-N 0 0 569.957 5.519 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3)[C@@H]2C1 ZINC000107992306 571421947 /nfs/dbraw/zinc/42/19/47/571421947.db2.gz NEDRYBPZTOGQAA-JYEOXSSPSA-N 0 0 605.522 7.421 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3)[C@@H]2C1 ZINC000107992416 571421951 /nfs/dbraw/zinc/42/19/51/571421951.db2.gz JJSRVEBOAMBHPD-RTDHCHSSSA-N 0 0 603.550 8.575 50 5 KKBARN O=C(Nc1ccc(SC2=C(Nc3ccc(F)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000110459922 571431366 /nfs/dbraw/zinc/43/13/66/571431366.db2.gz DDWGVPBFMUCGAN-UHFFFAOYSA-N 0 0 572.549 6.115 50 5 KKBARN O=C(Nc1cccc(S[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)C(=Cc1cccs1)NC(=O)c1ccccc1 ZINC000113563597 571440567 /nfs/dbraw/zinc/44/05/67/571440567.db2.gz GGGODZXPGPHXCT-ARDUGYFRSA-N 0 0 598.662 5.490 50 5 KKBARN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118915724 571444032 /nfs/dbraw/zinc/44/40/32/571444032.db2.gz HHGUYYDVBVJLCU-UURLLDDESA-N 0 0 580.766 9.070 50 5 KKBARN CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000137568499 571450463 /nfs/dbraw/zinc/45/04/63/571450463.db2.gz AOALKDZKDYFDQM-YTFSRNRJSA-N 0 0 512.349 5.515 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4ccc(OC)cc4)CCC[C@@H]3[C@H]2c2ccc(OC)cc2)n1 ZINC000138351222 571451183 /nfs/dbraw/zinc/45/11/83/571451183.db2.gz AZJLFQLGQOQLTN-JJXVHHRUSA-N 0 0 515.570 5.265 50 5 KKBARN CC(C)(C)c1ccc(-c2c3ccc(n3)c3ccc([nH]3)c(-c3ccc(C(C)(C)C)cc3)c3ccc([nH]3)c(-c3ccc(C(C)(C)C)cc3)c3ccc2[nH]3)cc1 ZINC000150339444 571457459 /nfs/dbraw/zinc/45/74/59/571457459.db2.gz SHXXMVCVSAVCEH-UHFFFAOYSA-N 0 0 694.967 13.697 50 5 KKBARN O=C(NCc1ccc(C(F)(F)F)cc1)c1nnn2c1sc1c(C(=O)NCc3ccc(C(F)(F)F)cc3)nnn1c1ccccc12 ZINC000150343878 571459121 /nfs/dbraw/zinc/45/91/21/571459121.db2.gz BRBHJMNBFKDFTD-UHFFFAOYSA-N 0 0 644.561 5.447 50 5 KKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1 ZINC000150345348 571459792 /nfs/dbraw/zinc/45/97/92/571459792.db2.gz YGPVJPIOVDMAEW-FMCGGJTJSA-N 0 0 685.323 7.720 50 5 KKBARN C(=C/c1c2ccccc2c(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc12)\c1ccc(N(c2ccccc2)c2ccccc2)cc1 ZINC000150347669 571460852 /nfs/dbraw/zinc/46/08/52/571460852.db2.gz HKRPPAJYAMXRHZ-CFTRLRGZSA-N 0 0 716.928 15.273 50 5 KKBARN O=C1c2cc(S(=O)(=O)Oc3ccccc3Cl)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)Oc1ccccc1Cl)cc2[N+](=O)[O-] ZINC000150378560 571466749 /nfs/dbraw/zinc/46/67/49/571466749.db2.gz UIPHWHRAWPYYSX-UHFFFAOYSA-N 0 0 651.414 5.557 50 5 KKBARN O=C(Nc1ccc2[nH]c(-c3ccc(-c4nc5cc(NC(=O)c6ccccc6[N+](=O)[O-])ccc5[nH]4)cc3)nc2c1)c1ccccc1[N+](=O)[O-] ZINC000150384228 571468138 /nfs/dbraw/zinc/46/81/38/571468138.db2.gz JVSUISXZDSZLCU-UHFFFAOYSA-N 0 0 638.600 7.094 50 5 KKBARN O=c1/c(=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000150385666 571468979 /nfs/dbraw/zinc/46/89/79/571468979.db2.gz PMXUFLSGIZBVNE-VPHSIRQSSA-N 0 0 735.479 7.392 50 5 KKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150387765 571470326 /nfs/dbraw/zinc/47/03/26/571470326.db2.gz QDBARBRNONRUCU-MHZLTWQESA-N 0 0 671.736 5.785 50 5 KKBARN COc1cc(OC)cc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(C)cc3)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000150387939 571470468 /nfs/dbraw/zinc/47/04/68/571470468.db2.gz DREIQIMLKFEAOC-LJAQVGFWSA-N 0 0 697.799 5.963 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000150389783 571471957 /nfs/dbraw/zinc/47/19/57/571471957.db2.gz QMSAYNFWRFYFKP-MFCBUNOESA-N 0 0 636.524 5.852 50 5 KKBARN COc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)c([N+](=O)[O-])c1 ZINC000150389713 571471997 /nfs/dbraw/zinc/47/19/97/571471997.db2.gz XCJXNHNKHYGIHS-MRXNPFEDSA-N 0 0 641.247 5.606 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1-c1cccc(C)c1C)CCCC2 ZINC000150389896 571472215 /nfs/dbraw/zinc/47/22/15/571472215.db2.gz MLKOAGACKOMPDA-UHFFFAOYSA-N 0 0 648.767 5.570 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1-c1cccc(Cl)c1)CCC2 ZINC000150389891 571472223 /nfs/dbraw/zinc/47/22/23/571472223.db2.gz ZGLOFQVXPMKQGT-UHFFFAOYSA-N 0 0 641.131 5.217 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1-c1ccc(OCC)cc1)CCC2 ZINC000150390176 571472383 /nfs/dbraw/zinc/47/23/83/571472383.db2.gz XTOLGPLVDNKEKH-UHFFFAOYSA-N 0 0 664.766 5.270 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1-c1ccc(OCC)cc1)CCCC2 ZINC000150390175 571472459 /nfs/dbraw/zinc/47/24/59/571472459.db2.gz KQYCTBFYZLBUKR-UHFFFAOYSA-N 0 0 678.793 5.660 50 5 KKBARN CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2-c2cccc(C)c2C)c(C(=O)OCC)c1C ZINC000150390238 571472544 /nfs/dbraw/zinc/47/25/44/571472544.db2.gz JDWJPJANVBWDBA-UHFFFAOYSA-N 0 0 694.792 5.485 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1Cc1ccccc1)CCCCC2 ZINC000150390258 571472621 /nfs/dbraw/zinc/47/26/21/571472621.db2.gz KKJOAKZMDWEKJE-UHFFFAOYSA-N 0 0 648.767 5.403 50 5 KKBARN CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2C2CCCCC2)c(C(=O)OCC)c1C ZINC000150391098 571473403 /nfs/dbraw/zinc/47/34/03/571473403.db2.gz VOASMUULAXACSR-SFHVURJKSA-N 0 0 672.786 5.464 50 5 KKBARN CCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2cccc(C)c2)c(C(=O)OCC)c1C ZINC000150391106 571473416 /nfs/dbraw/zinc/47/34/16/571473416.db2.gz MXHDZMQJDKBSAE-LJQANCHMSA-N 0 0 680.765 5.257 50 5 KKBARN O=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)c3ccccc3-c3ccccc32)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000150391279 571473505 /nfs/dbraw/zinc/47/35/05/571473505.db2.gz AUIDMPNFZVHQME-UHFFFAOYSA-N 0 0 738.621 8.121 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1CCc1ccccc1)CCC2 ZINC000150392639 571474525 /nfs/dbraw/zinc/47/45/25/571474525.db2.gz XBBAUGZVYUTNPW-HXUWFJFHSA-N 0 0 662.794 5.514 50 5 KKBARN CCN1C(=O)/C(=C\c2nc3ccc(I)cc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc21 ZINC000150405115 571479226 /nfs/dbraw/zinc/47/92/26/571479226.db2.gz JNROSOXPVUIVFI-UYRXBGFRSA-N 0 0 643.235 5.568 50 5 KKBARN O=c1/c(=C\c2cc(Br)cc(Br)c2OCc2ccc([N+](=O)[O-])cc2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000150406604 571479858 /nfs/dbraw/zinc/47/98/58/571479858.db2.gz FHIFTQBUCHBKRL-ZMTYCLHQSA-N 0 0 774.447 7.239 50 5 KKBARN O=C(CSc1nnc2c3c4c(sc3n3c(SCC(=O)NC(c5ccccc5)c5ccccc5)nnc3n12)CCC4)NC(c1ccccc1)c1ccccc1 ZINC000150407238 571480236 /nfs/dbraw/zinc/48/02/36/571480236.db2.gz GXWOYFQGRBASPD-UHFFFAOYSA-N 0 0 766.978 7.471 50 5 KKBARN Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150407832 571480400 /nfs/dbraw/zinc/48/04/00/571480400.db2.gz FQDNWHLKGQWTOM-HHHXNRCGSA-N 0 0 637.747 5.945 50 5 KKBARN COc1ccccc1-n1c(CNC(=O)c2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 ZINC000150408956 571481319 /nfs/dbraw/zinc/48/13/19/571481319.db2.gz ZXJJMICSZYQNPW-SANMLTNESA-N 0 0 671.736 5.785 50 5 KKBARN O=[N+]([O-])c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cc4)c4ccccc4-c4ccccc43)cc2)c([N+](=O)[O-])c1 ZINC000150409972 571482438 /nfs/dbraw/zinc/48/24/38/571482438.db2.gz QZPAQYQNTUBQIP-UHFFFAOYSA-N 0 0 682.601 9.267 50 5 KKBARN Cc1cccc(-n2c(CNC(=O)c3ccc([N+](=O)[O-])cc3)nnc2SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)c1 ZINC000150411072 571483451 /nfs/dbraw/zinc/48/34/51/571483451.db2.gz WWXPBZFCFHCIIX-HHHXNRCGSA-N 0 0 655.737 6.085 50 5 KKBARN Cc1ccc(C)c(-n2c(CNC(=O)c3ccc([N+](=O)[O-])cc3)nnc2SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)c1 ZINC000150411056 571483511 /nfs/dbraw/zinc/48/35/11/571483511.db2.gz CMBKOIAYFDLUMJ-MUUNZHRXSA-N 0 0 669.764 6.393 50 5 KKBARN CCOc1ccc(-n2c(CNC(=O)c3ccc([N+](=O)[O-])cc3)nnc2SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(OC)cc2)cc1 ZINC000150411303 571483543 /nfs/dbraw/zinc/48/35/43/571483543.db2.gz STLDWNGQAPMHJW-LJAQVGFWSA-N 0 0 697.799 6.044 50 5 KKBARN Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)OCC(=O)c3ccc(Oc4c(Cl)cccc4[N+](=O)[O-])cc3)c1)C2=O ZINC000150411311 571483833 /nfs/dbraw/zinc/48/38/33/571483833.db2.gz AXTCDKKOJXFAOM-UHFFFAOYSA-N 0 0 621.989 6.737 50 5 KKBARN CC(C)(C)[C@@H]1CCc2c(sc3c2c2nnc(SCC(=O)NC(c4ccccc4)c4ccccc4)n2c2nnc(SCC(=O)NC(c4ccccc4)c4ccccc4)n23)C1 ZINC000150412253 571484426 /nfs/dbraw/zinc/48/44/26/571484426.db2.gz YPNASJSTJDFGOE-MGBGTMOVSA-N 0 0 837.113 9.134 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@H]2C(=O)N1c1ccccc1I ZINC000150415439 571485573 /nfs/dbraw/zinc/48/55/73/571485573.db2.gz WCMTWYVEPIEPRK-DSNGMDLFSA-N 0 0 623.428 5.979 50 5 KKBARN O=C(c1ccc2c(c1)C(=O)N(c1cccc(N3C(=O)c4ccc(C(=O)c5cccc([N+](=O)[O-])c5)cc4C3=O)c1)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000150415779 571485710 /nfs/dbraw/zinc/48/57/10/571485710.db2.gz QWFFOMARZZGDCZ-UHFFFAOYSA-N 0 0 666.558 5.566 50 5 KKBARN O=C(C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)SC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccccc12)c1ccccc1 ZINC000150417508 571486253 /nfs/dbraw/zinc/48/62/53/571486253.db2.gz FSRNHVNMLJWPJM-UUWRZZSWSA-N 0 0 654.600 9.500 50 5 KKBARN COc1ccc(N2C(=O)C(Nc3ccc(OC)cc3OC)=C(Sc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C2=O)cc1 ZINC000150418550 571486697 /nfs/dbraw/zinc/48/66/97/571486697.db2.gz XPXGLMPLUUZHQN-UHFFFAOYSA-N 0 0 626.647 5.862 50 5 KKBARN CCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C ZINC000150418916 571486826 /nfs/dbraw/zinc/48/68/26/571486826.db2.gz ULUQYICRHQEVEV-GOSISDBHSA-N 0 0 698.755 5.396 50 5 KKBARN CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C ZINC000150418925 571486881 /nfs/dbraw/zinc/48/68/81/571486881.db2.gz ULUQYICRHQEVEV-SFHVURJKSA-N 0 0 698.755 5.396 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc3cc(Oc4ccc5nc(-c6ccccc6)c(-c6ccc([N+](=O)[O-])cc6)nc5c4)ccc3nc2-c2ccccc2)cc1 ZINC000150424256 571488967 /nfs/dbraw/zinc/48/89/67/571488967.db2.gz CKHZYYQPJWGKFR-UHFFFAOYSA-N 0 0 668.669 9.850 50 5 KKBARN CC(C)(C)c1ccc(-c2nc(NC(=O)c3cc([N+](=O)[O-])ccc3Sc3nnnn3-c3ccccc3)sc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000150427304 571491626 /nfs/dbraw/zinc/49/16/26/571491626.db2.gz MYXUWVIJNPGWCT-UHFFFAOYSA-N 0 0 689.867 9.360 50 5 KKBARN O=C(Nc1cc(C(=O)Nc2ccccc2-c2ccccc2)cc(C(=O)Nc2ccccc2-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000150429955 571492993 /nfs/dbraw/zinc/49/29/93/571492993.db2.gz AIYFZJKWQSZCNB-UHFFFAOYSA-N 0 0 632.676 8.686 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N(C1CC1)C(c1ccccc1)=N2 ZINC000150431297 571493513 /nfs/dbraw/zinc/49/35/13/571493513.db2.gz ZPKYBILEBDSOLQ-WBCKFURZSA-N 0 0 646.486 6.728 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nnc(CNC(=O)c3cc(OC)cc(OC)c3)n1-c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000150431406 571493697 /nfs/dbraw/zinc/49/36/97/571493697.db2.gz HFMRMVWEOIGTSV-GOSISDBHSA-N 0 0 694.792 5.359 50 5 KKBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1ccc(OC)cc1 ZINC000150432208 571494053 /nfs/dbraw/zinc/49/40/53/571494053.db2.gz RQVDVKABCMDIPM-UHFFFAOYSA-N 0 0 647.632 5.527 50 5 KKBARN CCOc1ccc(NC(=O)CSc2nc3cc(C(=O)NCCc4ccc(OC)c(OC)c4)ccc3c3nc4ccccc4n32)cc1 ZINC000150443192 571499309 /nfs/dbraw/zinc/49/93/09/571499309.db2.gz YFIXVKQRCFYUFR-UHFFFAOYSA-N 0 0 635.746 6.155 50 5 KKBARN Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)COc3ccccc3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150447561 571501329 /nfs/dbraw/zinc/50/13/29/571501329.db2.gz ZSQKWVHIXNNZTE-MUUNZHRXSA-N 0 0 667.773 5.711 50 5 KKBARN COc1ccc(Br)c(C(=O)Nc2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 ZINC000150459999 571505883 /nfs/dbraw/zinc/50/58/83/571505883.db2.gz UYWPTBLXXZIFKO-NOZRDPDXSA-N 0 0 727.616 5.366 50 5 KKBARN COc1cc([C@@H]2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000150467727 571508246 /nfs/dbraw/zinc/50/82/46/571508246.db2.gz WLGMOQQFYNHBCT-SSEXGKCCSA-N 0 0 695.670 6.323 50 5 KKBARN O=[N+]([O-])c1ccc(C2N(Cc3cn(-c4ccccc4)nc3-c3ccccc3)CCN2Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 ZINC000150471741 571509637 /nfs/dbraw/zinc/50/96/37/571509637.db2.gz GXSAVSKTPMHVLU-UHFFFAOYSA-N 0 0 657.778 8.317 50 5 KKBARN O=[N+]([O-])c1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000150475569 571510653 /nfs/dbraw/zinc/51/06/53/571510653.db2.gz YRERGZVQHVTCIO-UHFFFAOYSA-N 0 0 633.086 5.645 50 5 KKBARN COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000150480954 571512238 /nfs/dbraw/zinc/51/22/38/571512238.db2.gz GCDWSLBGMAWZLS-FVUNBJOLSA-N 0 0 762.025 7.073 50 5 KKBARN O=C(Nc1cccc(S[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)c1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000150483944 571514664 /nfs/dbraw/zinc/51/46/64/571514664.db2.gz IQMINXWVVKURDS-WAWVYTBHSA-N 0 0 718.529 6.033 50 5 KKBARN CC(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)cc1 ZINC000150484495 571514871 /nfs/dbraw/zinc/51/48/71/571514871.db2.gz XKOVEMANISARDC-SSZLPGGOSA-N 0 0 634.714 6.552 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)n3c2)c1 ZINC000150515809 571520012 /nfs/dbraw/zinc/52/00/12/571520012.db2.gz JRFWKYMEYGJCRQ-UHFFFAOYSA-N 0 0 642.694 5.390 50 5 KKBARN CCOc1ccc(Oc2cc(Oc3ccc(NC(=O)c4nc5nc(-c6ccccc6)cc(C(F)(F)F)n5n4)cc3)cc([N+](=O)[O-])c2)cc1 ZINC000150649948 571525452 /nfs/dbraw/zinc/52/54/52/571525452.db2.gz DGZNANJVXFBUMR-UHFFFAOYSA-N 0 0 656.577 7.954 50 5 KKBARN Cn1ncc(Cl)c1C(=O)Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000150657983 571527211 /nfs/dbraw/zinc/52/72/11/571527211.db2.gz DLKFXFHHWOSJMG-JBRSBNLGSA-N 0 0 652.845 5.015 50 5 KKBARN CCN=c1cc2oc3cc(NCC)c(C)cc3c(CCC(=O)NCCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c-2cc1C ZINC000150663907 571528456 /nfs/dbraw/zinc/52/84/56/571528456.db2.gz VWNYWMQTGMMBAE-CXSJQFNYSA-N 0 0 676.928 5.568 50 5 in-vitro KKBARN O=C(c1ccccc1)N1c2ccccc2N2C(=O)C(c3ccccc3)=C(c3ccccc3)O[C@]2(c2cccc([N+](=O)[O-])c2)C[C@H]1c1ccccc1 ZINC000158884329 571529810 /nfs/dbraw/zinc/52/98/10/571529810.db2.gz LOWPSQPTPHBSTO-SEAIMCLSSA-N 0 0 669.737 9.171 50 5 KKBARN O=[N+]([O-])c1ccc(-c2cc3ccccc3c(-c3c(O)c(-c4ccc([N+](=O)[O-])cc4)cc4ccccc43)c2O)cc1 ZINC000169800146 571560850 /nfs/dbraw/zinc/56/08/50/571560850.db2.gz MCKOBOYULUSWGP-UHFFFAOYSA-N 0 0 528.520 8.222 50 5 KKBARN CC(=O)Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(C)=O)c([N+](=O)[O-])c3)c(F)c2F)cc1[N+](=O)[O-] ZINC000198685995 571568061 /nfs/dbraw/zinc/56/80/61/571568061.db2.gz XQXBGEYYISMAQK-UHFFFAOYSA-N 0 0 538.366 5.561 50 5 KKBARN COc1ccc(C2=NN(c3nc4ccccc4c(-c4ccc(C)cc4)n3)[C@@H](c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000225782547 572067015 /nfs/dbraw/zinc/06/70/15/572067015.db2.gz CUELEFOWTAAOOB-GDLZYMKVSA-N 0 0 515.573 6.878 50 5 KKBARN O=C(CNC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)n1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1)OCc1ccccc1 ZINC000261492093 572110262 /nfs/dbraw/zinc/11/02/62/572110262.db2.gz LPKBZYZXILQWEV-JGCGQSQUSA-N 0 0 678.723 5.791 50 5 KKBARN Cc1cc(=O)oc2c1ccc(OCC(=O)c1ccccc1)c2C1=Nc2ccccc2S[C@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000261492717 572111006 /nfs/dbraw/zinc/11/10/06/572111006.db2.gz SUYJKWUOTPYILW-PMERELPUSA-N 0 0 576.630 7.629 50 5 KKBARN COc1cc2ccc3c(CCN(C)C(=O)c4ccc(OC(C)C)cc4)cc(OC)c(OC)c3c2cc1OC ZINC000263585580 572119411 /nfs/dbraw/zinc/11/94/11/572119411.db2.gz KHNGPCBUCSYURB-UHFFFAOYSA-N 0 0 517.622 6.129 50 5 KKBARN COc1ccc(C2=Nc3ccccc3N3[C@@H]2O[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000226623200 572139275 /nfs/dbraw/zinc/13/92/75/572139275.db2.gz CTECMCQWMGPNDU-YTCPBCGMSA-N 0 0 522.517 6.291 50 5 KKBARN CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000226846919 572143463 /nfs/dbraw/zinc/14/34/63/572143463.db2.gz NOYOEFCLXORAPK-CSSWAUQYSA-N 0 0 597.671 6.649 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OCc5ccccc5)c(OCC)c4)[C@@H]3C2=O)cc1 ZINC000227015989 572146703 /nfs/dbraw/zinc/14/67/03/572146703.db2.gz XFILOKFZRPTWTH-XFCANUNOSA-N 0 0 623.662 6.412 50 5 KKBARN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000227023387 572147588 /nfs/dbraw/zinc/14/75/88/572147588.db2.gz SOBMLYLWTNXPKK-JIMJEQGWSA-N 0 0 574.387 5.570 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(OCc4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000227026800 572147602 /nfs/dbraw/zinc/14/76/02/572147602.db2.gz ICIAMULZLRCHHA-HZFUHODCSA-N 0 0 555.974 5.878 50 5 KKBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000227236722 572151788 /nfs/dbraw/zinc/15/17/88/572151788.db2.gz BVDAAQKWCKLXRL-UPRLRBBYSA-N 0 0 583.528 5.013 50 5 KKBARN CCCc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229610664 572156551 /nfs/dbraw/zinc/15/65/51/572156551.db2.gz XNSAOEIVFPMTFN-RCFASBGUSA-N 0 0 583.644 6.403 50 5 KKBARN CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1 ZINC000229619965 572156995 /nfs/dbraw/zinc/15/69/95/572156995.db2.gz OSKNEXCNOWJMKO-URURZURFSA-N 0 0 599.643 6.364 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)c1 ZINC000229619910 572157202 /nfs/dbraw/zinc/15/72/02/572157202.db2.gz HJDDQLIAYWPZHU-IDFSYQMWSA-N 0 0 571.589 5.585 50 5 KKBARN CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1 ZINC000229633091 572158193 /nfs/dbraw/zinc/15/81/93/572158193.db2.gz XIRUWOOZGAGXCD-CPJIJYJCSA-N 0 0 599.599 5.502 50 5 KKBARN O=C(C1=C2C(O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N12)c1cccc([N+](=O)[O-])c1 ZINC000229861226 572161887 /nfs/dbraw/zinc/16/18/87/572161887.db2.gz KAMVSGGANDFDTA-KEZOAJOQSA-N 0 0 567.907 5.540 50 5 KKBARN Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4cc(C)ccc4N32)cc1 ZINC000229874011 572164582 /nfs/dbraw/zinc/16/45/82/572164582.db2.gz XLAZJFUBGHRGIC-RJISQBBCSA-N 0 0 583.644 6.458 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1cccs1)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@@]21C(=O)Nc2ccccc21 ZINC000229902730 572168114 /nfs/dbraw/zinc/16/81/14/572168114.db2.gz PPCVFMUUBPASDY-OAJQQGRKSA-N 0 0 561.619 5.903 50 5 KKBARN Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000229906662 572168434 /nfs/dbraw/zinc/16/84/34/572168434.db2.gz WMZUMKLGYFTYLW-GZNUUUAQSA-N 0 0 535.600 5.492 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000229917495 572169051 /nfs/dbraw/zinc/16/90/51/572169051.db2.gz VOSIDTGGCYSXFF-QHAWAJNXSA-N 0 0 518.740 5.606 50 5 KKBARN O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000230023125 572179645 /nfs/dbraw/zinc/17/96/45/572179645.db2.gz OYDUHNVBJBYTNM-CKPORNQBSA-N 0 0 620.459 6.339 50 5 KKBARN O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N21 ZINC000230089975 572183339 /nfs/dbraw/zinc/18/33/39/572183339.db2.gz RMVMWKIXQRQJKV-ATIZSFMBSA-N 0 0 571.589 5.317 50 5 KKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000239321935 572193619 /nfs/dbraw/zinc/19/36/19/572193619.db2.gz IXXFCMNQJWZOJB-YKSBVNFPSA-N 0 0 500.338 6.161 50 5 KKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000239432753 572195541 /nfs/dbraw/zinc/19/55/41/572195541.db2.gz WIJHUSPPBRTQLC-RDPSFJRHSA-N 0 0 510.344 5.617 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3)[C@H]2C1 ZINC000245242233 572216872 /nfs/dbraw/zinc/21/68/72/572216872.db2.gz NEDRYBPZTOGQAA-UREHIYTOSA-N 0 0 605.522 7.421 50 5 KKBARN O=[N+]([O-])c1ccc([C@@H]2O[C@@H]3C(c4ccc(Br)cc4)=Nc4ccccc4N3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000245246409 572219408 /nfs/dbraw/zinc/21/94/08/572219408.db2.gz KVXGFJVCCUJLAT-HZFUHODCSA-N 0 0 571.387 7.045 50 5 KKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000245327400 572234069 /nfs/dbraw/zinc/23/40/69/572234069.db2.gz PNHRAWOZZOWLIK-RDPSFJRHSA-N 0 0 500.338 6.161 50 5 KKBARN CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNc3ccc(N4C(=O)[C@@H]5C[C@H](C)CC[C@@H]5C4=O)cc3[N+](=O)[O-])CCC[C@]21C ZINC000245339192 572236723 /nfs/dbraw/zinc/23/67/23/572236723.db2.gz RDAQTXVLRURFPZ-CIQGULTISA-N 0 0 571.762 7.766 50 5 KKBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4CCN(c5ccc(Cl)c(Cl)c5)CC4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000245343565 572238996 /nfs/dbraw/zinc/23/89/96/572238996.db2.gz RYZTWAQFILHTMX-MNEFBYGVSA-N 0 0 517.413 5.154 50 5 KKBARN O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247289458 572240851 /nfs/dbraw/zinc/24/08/51/572240851.db2.gz ALPBRAWMIUYVDR-YGGCMVMVSA-N 0 0 559.553 5.590 50 5 KKBARN O=C(c1ccc(Br)cc1)[C@@H]1N2c3ccccc3C=C[C@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000247351545 572241836 /nfs/dbraw/zinc/24/18/36/572241836.db2.gz WBXVQSYZJIZOMV-QYBQGZQNSA-N 0 0 620.459 6.213 50 5 KKBARN Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)N4C=Cc5ccccc5[C@H]4[C@H]3C2=O)c1 ZINC000247879420 572248023 /nfs/dbraw/zinc/24/80/23/572248023.db2.gz QJTICNCAZQDWIA-ROXDYWFKSA-N 0 0 542.979 5.019 50 5 KKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000248137583 572255119 /nfs/dbraw/zinc/25/51/19/572255119.db2.gz OVODMNZEXGRHSF-RDPSFJRHSA-N 0 0 510.344 5.617 50 5 KKBARN COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN32)cc1Br ZINC000248243446 572256992 /nfs/dbraw/zinc/25/69/92/572256992.db2.gz KHLJOYIAPCVLOW-GGVMLGSCSA-N 0 0 650.485 6.348 50 5 KKBARN Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000248294985 572257921 /nfs/dbraw/zinc/25/79/21/572257921.db2.gz WMZUMKLGYFTYLW-UCDUTVGFSA-N 0 0 535.600 5.492 50 5 KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000251403997 572259454 /nfs/dbraw/zinc/25/94/54/572259454.db2.gz MLEISALUMAWHSX-GQYIMDIZSA-N 0 0 551.768 9.520 50 5 KKBARN COc1ccc(/C=C2/CCCC3=C2N=c2sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n2[C@@H]3c2ccc(OC)cc2)cc1 ZINC000252614428 572268576 /nfs/dbraw/zinc/26/85/76/572268576.db2.gz JJCOIPWPCWJDCS-YAFBHSIBSA-N 0 0 565.651 5.408 50 5 KKBARN Cc1ccc(C(=O)OC[C@@H]2O[C@H](n3ccc4cc([N+](=O)[O-])ccc43)C[C@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000252616384 572268717 /nfs/dbraw/zinc/26/87/17/572268717.db2.gz KABXSTONSVBGHP-PVHODMMVSA-N 0 0 514.534 5.536 50 5 KKBARN COc1cc(C=c2sc3n(c2=O)[C@H](c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000252672266 572277724 /nfs/dbraw/zinc/27/77/24/572277724.db2.gz PTJSQLMMPYEKSG-MGBGTMOVSA-N 0 0 636.129 6.468 50 5 KKBARN COc1ccccc1N=c1ssc2c1-c1ccc(C)cc1N(C(=O)c1ccc([N+](=O)[O-])cc1)C2(C)C ZINC000252672582 572277956 /nfs/dbraw/zinc/27/79/56/572277956.db2.gz QGDJWMCNWVKWBD-UHFFFAOYSA-N 0 0 517.632 6.830 50 5 KKBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000252674436 572278617 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551666598 /nfs/dbraw/zinc/66/65/98/551666598.db2.gz IDMGOWKVBGMFKB-UHFFFAOYSA-N 0 0 504.296 6.678 50 5 KKBARN COc1cc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c(OC)cc1Cl ZINC000001428253 551669647 /nfs/dbraw/zinc/66/96/47/551669647.db2.gz SGYNQWFJLXZJFD-VWLOTQADSA-N 0 0 563.954 5.271 50 5 KKBARN Cc1ccc(S(=O)(=O)N2CC3=Cc4ccc(OCc5ccccc5)cc4Oc4cc([N+](=O)[O-])cc2c43)cc1 ZINC000001430581 551669906 /nfs/dbraw/zinc/66/99/06/551669906.db2.gz FDTYOTDQWJFGJL-UHFFFAOYSA-N 0 0 526.570 6.337 50 5 KKBARN CC(C)(C)CC(C)(C)c1ccc(OCCOc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000001596927 551685480 /nfs/dbraw/zinc/68/54/80/551685480.db2.gz ZXRIBSSDXNIOAG-UHFFFAOYSA-N 0 0 526.655 6.567 50 5 KKBARN O=c1/c(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000001751150 551693321 /nfs/dbraw/zinc/69/33/21/551693321.db2.gz JPXMHWGNTBKZTR-MFCBUNOESA-N 0 0 572.067 6.202 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000001773067 551696889 /nfs/dbraw/zinc/69/68/89/551696889.db2.gz MGXMYFRTHHVETP-OIFRRMEBSA-N 0 0 593.592 5.654 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F ZINC000001787099 551700846 /nfs/dbraw/zinc/70/08/46/551700846.db2.gz YALSAMYVVLKJRV-LEWJYISDSA-N 0 0 575.906 7.289 50 5 KKBARN CC(C)(C)c1ccc(Oc2c(=O)c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3oc2C(F)(F)F)cc1 ZINC000001807478 551705037 /nfs/dbraw/zinc/70/50/37/551705037.db2.gz OCXRFDBBNZCGAX-UHFFFAOYSA-N 0 0 527.451 7.029 50 5 KKBARN CC(C)(C)c1ccc(Oc2c(=O)c3ccc(OC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3oc2C(F)(F)F)cc1 ZINC000001807479 551705044 /nfs/dbraw/zinc/70/50/44/551705044.db2.gz RVBGIPNHUVIUOW-UHFFFAOYSA-N 0 0 561.896 7.682 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc21)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001825877 551710000 /nfs/dbraw/zinc/71/00/00/551710000.db2.gz KXLBSKZLDUDQFB-UHFFFAOYSA-N 0 0 538.943 7.295 50 5 KKBARN CCCCn1c2nc3cc(OCCC)c(OCCC)cc3nc2c2cc(Br)cc(Br)c21 ZINC000001831303 551711391 /nfs/dbraw/zinc/71/13/91/551711391.db2.gz HVZXEEDPWIJBHV-UHFFFAOYSA-N 0 0 549.307 7.640 50 5 KKBARN COC(=O)c1c2c(sc1-n1cnc3c(c4nc5ccccc5nc4n3CCc3ccc(OC)c(OC)c3)c1=O)CCCC2 ZINC000001847553 551714909 /nfs/dbraw/zinc/71/49/09/551714909.db2.gz PMJWFQJUIOIFFG-UHFFFAOYSA-N 0 0 595.681 5.270 50 5 KKBARN CCCSc1nc2sc3c(c2c2nnc(SCc4ccc([N+](=O)[O-])cc4)n21)CC(C)(C)OC3 ZINC000001852238 551715641 /nfs/dbraw/zinc/71/56/41/551715641.db2.gz CEDDBJZQXMUOKR-UHFFFAOYSA-N 0 0 501.659 5.893 50 5 KKBARN O=[N+]([O-])c1ccc(Oc2ccc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1 ZINC000001861401 551717087 /nfs/dbraw/zinc/71/70/87/551717087.db2.gz SXYPXTLOMCEAEI-UHFFFAOYSA-N 0 0 518.394 6.571 50 5 KKBARN O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1 ZINC000001863110 551717383 /nfs/dbraw/zinc/71/73/83/551717383.db2.gz ZPGFLAQADIDTLM-UHFFFAOYSA-N 0 0 593.737 6.226 50 5 KKBARN O=C(COC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(OCc2ccccc2)cc1 ZINC000001863666 551717583 /nfs/dbraw/zinc/71/75/83/551717583.db2.gz JFEMWBRPLAYMSY-UHFFFAOYSA-N 0 0 528.473 5.914 50 5 KKBARN O=c1c2c3c(sc2n2c(SCc4ccc([N+](=O)[O-])cc4)nnc2n1-c1ccc(Cl)cc1)CCCC3 ZINC000001865255 551718007 /nfs/dbraw/zinc/71/80/07/551718007.db2.gz GUIFBKNQZIMQTN-UHFFFAOYSA-N 0 0 524.027 5.828 50 5 KKBARN O=C(COC(=O)c1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000001883400 551724858 /nfs/dbraw/zinc/72/48/58/551724858.db2.gz ROHQTTBNURMZLZ-UHFFFAOYSA-N 0 0 587.975 7.824 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000001885513 551725429 /nfs/dbraw/zinc/72/54/29/551725429.db2.gz IBCZGCCENCMFBC-UUQNIDNHSA-N 0 0 576.008 6.104 50 5 KKBARN CCCc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3)C[C@@H]2C)cc1 ZINC000001902062 551731496 /nfs/dbraw/zinc/73/14/96/551731496.db2.gz MFBUCWOJBYTUJZ-FWUCURJTSA-N 0 0 533.628 7.374 50 5 KKBARN COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4cc(Oc5ccccc5)cc([N+](=O)[O-])c4)cc3)c3ccccc3n2)cc1 ZINC000002055835 551739921 /nfs/dbraw/zinc/73/99/21/551739921.db2.gz LFPMIGGKWIWFHW-UHFFFAOYSA-N 0 0 583.600 8.656 50 5 KKBARN COc1cc2c3c(-c4ccccc4)nn(-c4ccccc4)c3nc(-c3ccc([N+](=O)[O-])cc3)c2cc1OC ZINC000002064252 551744906 /nfs/dbraw/zinc/74/49/06/551744906.db2.gz IEELMMKAVJFSKY-UHFFFAOYSA-N 0 0 502.530 6.833 50 5 KKBARN Cc1cc(Oc2cc(NC(=O)c3nc4nc(-c5ccccc5)cc(C(F)(F)F)n4n3)cc([N+](=O)[O-])c2)cc(C(C)C)c1 ZINC000002069014 551746652 /nfs/dbraw/zinc/74/66/52/551746652.db2.gz GJOOTCCIAIEYPO-UHFFFAOYSA-N 0 0 576.535 7.195 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cc(-c4ccc(OC)cc4)nc4ccccc43)cc([N+](=O)[O-])c2)cc1 ZINC000002070187 551746933 /nfs/dbraw/zinc/74/69/33/551746933.db2.gz AXMWXYCAVCWLEQ-UHFFFAOYSA-N 0 0 535.556 7.262 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000002072800 551747873 /nfs/dbraw/zinc/74/78/73/551747873.db2.gz KOFRPLBNIWRXEZ-RWTNITNYSA-N 0 0 584.437 5.273 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc21)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002078939 551750582 /nfs/dbraw/zinc/75/05/82/551750582.db2.gz BXUJEHSBDUPVTJ-UHFFFAOYSA-N 0 0 504.498 6.642 50 5 KKBARN CCOc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000002084797 551754680 /nfs/dbraw/zinc/75/46/80/551754680.db2.gz IBGFWTOIUTYXFS-LPYMAVHISA-N 0 0 537.366 5.988 50 5 KKBARN COc1cc(/C=C2/N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000002084832 551754683 /nfs/dbraw/zinc/75/46/83/551754683.db2.gz AQQVOZJSCDHCPG-SRZZPIQSSA-N 0 0 537.366 5.906 50 5 KKBARN CC[C@H](C)Oc1c(I)cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000002084974 551754919 /nfs/dbraw/zinc/75/49/19/551754919.db2.gz AIJBKCXITMIZMY-MDBUFAAASA-N 0 0 568.389 5.622 50 5 KKBARN COc1ccc(C(=O)Nc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2C(=O)OC(C)C)cc1[N+](=O)[O-] ZINC000002090137 551758582 /nfs/dbraw/zinc/75/85/82/551758582.db2.gz JROKRWDIWYAJIC-UHFFFAOYSA-N 0 0 525.583 5.660 50 5 KKBARN COc1ccc2c3ccc(OC(=O)CCCCCNS(=O)(=O)c4ccc(C)cc4)c(C)c3oc(=O)c2c1 ZINC000002094746 551760778 /nfs/dbraw/zinc/76/07/78/551760778.db2.gz SZCLKQSYHWGKDW-UHFFFAOYSA-N 0 0 523.607 5.016 50 5 biogenic KKBARN Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1cc(-c2cccc(OC(C)C)c2)nc2ccccc21 ZINC000002109223 551766791 /nfs/dbraw/zinc/76/67/91/551766791.db2.gz BOFGEPKYJBVBTK-UHFFFAOYSA-N 0 0 500.580 6.032 50 5 KKBARN COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(Sc5ccc(C)cc5)cc([N+](=O)[O-])c4)c3n2)cc1 ZINC000002110277 551766950 /nfs/dbraw/zinc/76/69/50/551766950.db2.gz JZGHFSWSZPYJLA-UHFFFAOYSA-N 0 0 561.570 6.963 50 5 KKBARN O=C(Nc1ccc(Oc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)cc1)c1cnn2c1nc(-c1ccccc1)cc2C(F)F ZINC000002110282 551766956 /nfs/dbraw/zinc/76/69/56/551766956.db2.gz VAYKPRRJLBGPFV-UHFFFAOYSA-N 0 0 593.546 8.079 50 5 KKBARN Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(Sc5ccc(Cl)cc5)cc([N+](=O)[O-])c4)c3n2)cc1 ZINC000002110280 551766959 /nfs/dbraw/zinc/76/69/59/551766959.db2.gz GTSFJEZNMQYVAS-UHFFFAOYSA-N 0 0 565.989 7.607 50 5 KKBARN CCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3C)o1)N(C(C)=O)c1ccccc1-2 ZINC000002113824 551768720 /nfs/dbraw/zinc/76/87/20/551768720.db2.gz NYHOYSSJWKIHAS-AREMUKBSSA-N 0 0 531.594 6.352 50 5 KKBARN O=C(Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000002161203 551780694 /nfs/dbraw/zinc/78/06/94/551780694.db2.gz FXQBASKVCXKJTN-UHFFFAOYSA-N 0 0 585.377 7.399 50 5 KKBARN O=[N+]([O-])c1ccc(Oc2ccc(C(=C(Cl)Cl)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000002185042 551786148 /nfs/dbraw/zinc/78/61/48/551786148.db2.gz SWYZWEXYIPVUBF-UHFFFAOYSA-N 0 0 523.328 8.282 50 5 KKBARN O=C(c1ccc(Br)cc1)[C@@H]1c2c(c3ccccc3c3ccccc23)[C@H]1C(=O)c1ccc(Br)cc1 ZINC000002187115 551787984 /nfs/dbraw/zinc/78/79/84/551787984.db2.gz DABVNRMEJAGBMV-VSGBNLITSA-N 0 0 570.280 8.465 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)c2ccccc2n3CC)c(=O)n1CCCOC ZINC000002193344 551791557 /nfs/dbraw/zinc/79/15/57/551791557.db2.gz VJRAZEDYUFUSLM-UHFFFAOYSA-N 0 0 530.632 6.010 50 5 KKBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(Cl)cc2)c3=O)cc1 ZINC000002249899 551801270 /nfs/dbraw/zinc/80/12/70/551801270.db2.gz OJCBTJJNFXCTBB-UHFFFAOYSA-N 0 0 508.025 6.636 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c(=O)n1Cc1ccc(Cl)cc1 ZINC000002252662 551801698 /nfs/dbraw/zinc/80/16/98/551801698.db2.gz FOCWKCBBYHQTNI-UHFFFAOYSA-N 0 0 500.389 6.006 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccccc1Cl ZINC000002253690 551802147 /nfs/dbraw/zinc/80/21/47/551802147.db2.gz RZDLSWFVVBLIMD-UHFFFAOYSA-N 0 0 520.807 6.601 50 5 KKBARN O=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002254262 551802472 /nfs/dbraw/zinc/80/24/72/551802472.db2.gz CSPJAMSRUOFNTP-FQEVSTJZSA-N 0 0 541.782 6.455 50 5 KKBARN COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1Br ZINC000002261472 552084349 /nfs/dbraw/zinc/08/43/49/552084349.db2.gz RBRTWTUFSXUKFF-UHFFFAOYSA-N 0 0 527.809 5.270 50 5 KKBARN C[C@H]1CCc2c(sc3c2c2nnc(SCc4ccccc4)n2c2nnc(SCc4ccccc4)n32)C1 ZINC000002292518 552088872 /nfs/dbraw/zinc/08/88/72/552088872.db2.gz RWWSEZVLMWAPPW-KRWDZBQOSA-N 0 0 528.732 6.696 50 5 KKBARN COc1ccc2c(Cl)c(-c3nnc(SCC(=O)c4cccc([N+](=O)[O-])c4)n3-c3ccccc3)sc2c1 ZINC000002293521 552088881 /nfs/dbraw/zinc/08/88/81/552088881.db2.gz UXRJPHQPAUAWAJ-UHFFFAOYSA-N 0 0 537.022 6.694 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc21)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002313211 552091468 /nfs/dbraw/zinc/09/14/68/552091468.db2.gz PLRVYYNISOANRW-UHFFFAOYSA-N 0 0 525.742 6.266 50 5 KKBARN O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000002322509 552094410 /nfs/dbraw/zinc/09/44/10/552094410.db2.gz ARFPDNHPVKDBPQ-YGGCMVMVSA-N 0 0 541.563 5.451 50 5 KKBARN Cc1cccc2c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccc(Br)cc3)nc12 ZINC000002336517 552097155 /nfs/dbraw/zinc/09/71/55/552097155.db2.gz MZXJDCVRPMNXAJ-UHFFFAOYSA-N 0 0 505.324 5.921 50 5 KKBARN CCCn1cc(OC(=O)c2ccc(Cl)cc2)c2c3nc4ccccc4n3c(-c3ccc(Cl)cc3)nc21 ZINC000002398828 552110672 /nfs/dbraw/zinc/11/06/72/552110672.db2.gz MWAFCKJQLLCYJZ-UHFFFAOYSA-N 0 0 515.400 7.440 50 5 KKBARN CC[C@@H](C)N(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)CC)cc1 ZINC000002519829 552127103 /nfs/dbraw/zinc/12/71/03/552127103.db2.gz UFSGGAMGRSTKLK-WOJBJXKFSA-N 0 0 518.570 6.394 50 5 KKBARN Cc1cc(C(=O)COC(=O)c2c3ccccc3cc3ccccc32)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000002636617 552141289 /nfs/dbraw/zinc/14/12/89/552141289.db2.gz XMBUFKVMMLQZRG-XMMPIXPASA-N 0 0 505.570 6.291 50 5 KKBARN Cn1nnnc1Sc1ccc(C(=O)N(c2nc3ccccc3s2)c2cccc(Cl)c2)cc1[N+](=O)[O-] ZINC000002650819 552146332 /nfs/dbraw/zinc/14/63/32/552146332.db2.gz VYRIDICZVQDLCB-UHFFFAOYSA-N 0 0 523.987 5.511 50 5 KKBARN Cc1cccc(Nc2nnc(S[C@H](C)C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)s2)c1C ZINC000002655360 552148566 /nfs/dbraw/zinc/14/85/66/552148566.db2.gz BLDIGLSDLIJPGW-CQSZACIVSA-N 0 0 512.642 6.050 50 5 KKBARN Cc1cc(-c2ccc(NC(=O)c3ccc(F)c([N+](=O)[O-])c3)c(C)c2)ccc1NC(=O)c1ccc(F)c([N+](=O)[O-])c1 ZINC000002738415 552171032 /nfs/dbraw/zinc/17/10/32/552171032.db2.gz BIEVOIPVQAKRAB-UHFFFAOYSA-N 0 0 546.486 6.570 50 5 KKBARN Cc1nn(Cc2ccc(C(=O)Nc3cc(Oc4cc(C)cc(C)c4)cc([N+](=O)[O-])c3)o2)c(C)c1[N+](=O)[O-] ZINC000002739401 552171303 /nfs/dbraw/zinc/17/13/03/552171303.db2.gz XJMBGKHVYNUKLO-UHFFFAOYSA-N 0 0 505.487 5.619 50 5 KKBARN CCCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3Cl)o1)Nc1ccccc1-2 ZINC000002743286 552172215 /nfs/dbraw/zinc/17/22/15/552172215.db2.gz TVNCKHWMMOJNKG-QHCPKHFHSA-N 0 0 524.002 7.146 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1cnn2c1nc(-c1ccccc1)cc2C(F)F ZINC000002769970 552184010 /nfs/dbraw/zinc/18/40/10/552184010.db2.gz AYRCCDYLOBYDSJ-UHFFFAOYSA-N 0 0 541.514 6.775 50 5 KKBARN COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OC)c(Cn3nc(C)c([N+](=O)[O-])c3C)c2)cc1 ZINC000002785646 552190275 /nfs/dbraw/zinc/19/02/75/552190275.db2.gz TZLWKERBWZOKKK-HHHXNRCGSA-N 0 0 513.554 5.245 50 5 KKBARN O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000002810959 552196887 /nfs/dbraw/zinc/19/68/87/552196887.db2.gz YZOBMRMEGFSHNP-UHFFFAOYSA-N 0 0 519.682 5.913 50 5 KKBARN CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000002845448 552200341 /nfs/dbraw/zinc/20/03/41/552200341.db2.gz FUSYWKDGWRPDLR-UHFFFAOYSA-N 0 0 526.471 5.986 50 5 KKBARN COc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1 ZINC000002844977 552200442 /nfs/dbraw/zinc/20/04/42/552200442.db2.gz AONZLYCYTKIYFH-YVLHZVERSA-N 0 0 562.341 5.193 50 5 KKBARN O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002845133 552200449 /nfs/dbraw/zinc/20/04/49/552200449.db2.gz IQYBPQLQEWFMDS-UHFFFAOYSA-N 0 0 530.968 5.723 50 5 KKBARN CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)c(Cl)cc1Cl ZINC000002865656 552204940 /nfs/dbraw/zinc/20/49/40/552204940.db2.gz PXYDXYJFINFQAY-UHFFFAOYSA-N 0 0 551.433 5.979 50 5 KKBARN COc1cc2c3c(Cc4ccccc4)nn(-c4ccccc4)c3nc(-c3ccccc3[N+](=O)[O-])c2cc1OC ZINC000002873458 552207198 /nfs/dbraw/zinc/20/71/98/552207198.db2.gz QQCKJPBVVOLUDK-UHFFFAOYSA-N 0 0 516.557 6.757 50 5 KKBARN COc1cc2c3c(Cc4ccccc4)nn(-c4ccccc4)c3nc(-c3ccc([N+](=O)[O-])cc3)c2cc1OC ZINC000002873416 552207220 /nfs/dbraw/zinc/20/72/20/552207220.db2.gz KFRSLURZGBXHIG-UHFFFAOYSA-N 0 0 516.557 6.757 50 5 KKBARN O=C(Nc1cc(C(=O)Nc2ccc(Cl)cc2)cc(C(=O)Nc2ccc(Cl)cc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000002899178 552212471 /nfs/dbraw/zinc/21/24/71/552212471.db2.gz NNPZDQNMFGINKD-UHFFFAOYSA-N 0 0 549.370 6.659 50 5 KKBARN O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)ccc3o2)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000002910368 552214057 /nfs/dbraw/zinc/21/40/57/552214057.db2.gz ZOZACDXAIVWUOO-UHFFFAOYSA-N 0 0 592.351 7.123 50 5 KKBARN Cc1c(Cl)cccc1NC(=O)CSc1nc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2s1 ZINC000002935403 552227211 /nfs/dbraw/zinc/22/72/11/552227211.db2.gz JEDFHHDOCPWXFW-UHFFFAOYSA-N 0 0 538.994 5.698 50 5 KKBARN O=C(Nc1cc(Sc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1oc(=O)c2ccccc2c1-c1ccccc1 ZINC000002940135 552227952 /nfs/dbraw/zinc/22/79/52/552227952.db2.gz LPNKPSANWRSZGC-UHFFFAOYSA-N 0 0 512.518 6.911 50 5 KKBARN COc1ccc(CCNC(=O)c2ccc3c4nc5ccccc5n4c(SCc4cccc(Cl)c4)nc3c2)cc1OC ZINC000002959543 552233141 /nfs/dbraw/zinc/23/31/41/552233141.db2.gz WHVAPBQDNBSDJO-UHFFFAOYSA-N 0 0 583.113 6.971 50 5 KKBARN Cc1ccc(Cn2c(SCC(=O)c3ccccc3)nc3c4cc([N+](=O)[O-])ccc4sc3c2=O)cc1 ZINC000002960361 552233436 /nfs/dbraw/zinc/23/34/36/552233436.db2.gz GQXGXWQLTMFZOE-UHFFFAOYSA-N 0 0 501.589 5.851 50 5 KKBARN CCCCCNC(=O)c1ccc(Cn2c(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1 ZINC000002974003 552245955 /nfs/dbraw/zinc/24/59/55/552245955.db2.gz HVZSBWUIUAKMOE-UHFFFAOYSA-N 0 0 516.623 5.565 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000002996976 552251581 /nfs/dbraw/zinc/25/15/81/552251581.db2.gz OUNMUNPODGFZSS-SUAMDDGLSA-N 0 0 589.695 5.305 50 5 KKBARN COc1ccccc1OC[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003006427 552252915 /nfs/dbraw/zinc/25/29/15/552252915.db2.gz MPJYXUMTALJWSU-NRFANRHFSA-N 0 0 512.946 5.093 50 5 KKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(Br)cc1)CC2 ZINC000003006712 552253622 /nfs/dbraw/zinc/25/36/22/552253622.db2.gz QSGZITLKDGLQQI-QFIPXVFZSA-N 0 0 527.371 5.193 50 5 KKBARN COc1cc2c(cc1OC)[C@H](COc1cccc(C(F)(F)F)c1)N(C(=O)c1cccc([N+](=O)[O-])c1)CC2 ZINC000003006850 552254312 /nfs/dbraw/zinc/25/43/12/552254312.db2.gz CKWCAZOZIKLENW-QFIPXVFZSA-N 0 0 516.472 5.449 50 5 KKBARN COc1ccc(-n2c(=O)c3sc(=S)n(-c4ccc(Cl)c(C)c4)c3nc2SCc2cccc([N+](=O)[O-])c2)cc1 ZINC000003034506 552269657 /nfs/dbraw/zinc/26/96/57/552269657.db2.gz HAMRWFKVTZFCJR-UHFFFAOYSA-N 0 0 583.116 7.138 50 5 KKBARN CC(C)OC(=O)c1c2c(sc1NC(=O)c1cc3nc(-c4ccc([N+](=O)[O-])cc4)cc(C(F)(F)F)n3n1)CCCC2 ZINC000003038192 552272341 /nfs/dbraw/zinc/27/23/41/552272341.db2.gz MUIWXZJPYGESSZ-UHFFFAOYSA-N 0 0 573.553 6.081 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)c1cccc2ccccc21)C(Cl)(Cl)Cl ZINC000003051429 552277393 /nfs/dbraw/zinc/27/73/93/552277393.db2.gz XWBCMQGOFGYZEP-LJQANCHMSA-N 0 0 527.817 5.169 50 5 KKBARN O=[N+]([O-])c1ccc(C(F)(F)F)cc1Sc1nnc(-c2cccc(Br)c2)n1-c1ccccc1 ZINC000003094664 552287265 /nfs/dbraw/zinc/28/72/65/552287265.db2.gz UZNJWXCZWGIALV-UHFFFAOYSA-N 0 0 521.318 6.775 50 5 KKBARN COc1ccc(-c2nc(NC(=O)c3ccc(Cl)cc3Cl)sc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003117580 552290679 /nfs/dbraw/zinc/29/06/79/552290679.db2.gz UZZYGALYOVZNCP-UHFFFAOYSA-N 0 0 500.363 6.953 50 5 KKBARN Cc1ccc(S(=O)(=O)Nc2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)cc1 ZINC000003134744 552292964 /nfs/dbraw/zinc/29/29/64/552292964.db2.gz GAXOYAJMEWFQCY-UHFFFAOYSA-N 0 0 531.852 6.077 50 5 KKBARN COc1ccc(S(=O)(=O)Nc2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)cc1 ZINC000003134749 552293033 /nfs/dbraw/zinc/29/30/33/552293033.db2.gz CMTFOQJFWCQWAN-UHFFFAOYSA-N 0 0 547.851 5.777 50 5 KKBARN O=[N+]([O-])c1ccc(CSc2nnc(CSCc3c(Cl)cccc3Cl)n2-c2ccccc2)cc1 ZINC000003134839 552293254 /nfs/dbraw/zinc/29/32/54/552293254.db2.gz HSDWJZMEMRAFCF-UHFFFAOYSA-N 0 0 517.463 7.208 50 5 KKBARN Cc1cc(-c2nnc(CSc3nnc(NC(=O)c4ccc(C(C)(C)C)cc4)s3)o2)ccc1[N+](=O)[O-] ZINC000003138576 552293980 /nfs/dbraw/zinc/29/39/80/552293980.db2.gz ZIZHUKPOIDEYJK-UHFFFAOYSA-N 0 0 510.601 5.647 50 5 KKBARN O=c1oc(-c2ccccc2[N+](=O)[O-])nc2ccc(-c3ccc4nc(-c5ccccc5[N+](=O)[O-])oc(=O)c4c3)cc21 ZINC000003143021 552295439 /nfs/dbraw/zinc/29/54/39/552295439.db2.gz YZJLAGRAPHPKIM-UHFFFAOYSA-N 0 0 534.440 5.507 50 5 KKBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O ZINC000003143022 552295448 /nfs/dbraw/zinc/29/54/48/552295448.db2.gz PKRJDTVEXGIIIT-UHFFFAOYSA-N 0 0 540.513 5.707 50 5 KKBARN Cc1c(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc2c(=O)c(Oc3ccc([N+](=O)[O-])cc3)c(C(F)(F)F)oc12 ZINC000003173142 552299512 /nfs/dbraw/zinc/29/95/12/552299512.db2.gz JFARQHXVKYMGKL-UHFFFAOYSA-N 0 0 564.812 6.602 50 5 KKBARN Cc1ccc(S(=O)(=O)Nc2ccc(C(OC(=O)c3ccccc3[N+](=O)[O-])(C(F)(F)F)C(F)(F)F)cc2)cc1 ZINC000003179199 552300293 /nfs/dbraw/zinc/30/02/93/552300293.db2.gz XDJWAOUGFANZTF-UHFFFAOYSA-N 0 0 562.444 5.881 50 5 KKBARN O=C(c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1 ZINC000003179761 552300354 /nfs/dbraw/zinc/30/03/54/552300354.db2.gz PPJFLBRNHWSAHL-UHFFFAOYSA-N 0 0 502.523 6.461 50 5 KKBARN O=C(Nc1ccc(C(OC(=O)c2cccc([N+](=O)[O-])c2)(C(F)(F)F)C(F)(F)F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000003182875 552300828 /nfs/dbraw/zinc/30/08/28/552300828.db2.gz RJTVTJOKTAPTTO-UHFFFAOYSA-N 0 0 557.359 5.932 50 5 KKBARN O=[N+]([O-])c1ccccc1SNc1ccc(Cc2ccc(NSc3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000003182393 552300858 /nfs/dbraw/zinc/30/08/58/552300858.db2.gz OALWQRPHGLFHRU-UHFFFAOYSA-N 0 0 504.593 7.332 50 5 KKBARN CCCCCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003216793 552308048 /nfs/dbraw/zinc/30/80/48/552308048.db2.gz PACVFHZWESUHGG-UHFFFAOYSA-N 0 0 520.502 5.020 50 5 KKBARN COC(=O)c1cc(Sc2ccccc2[N+](=O)[O-])c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)s1 ZINC000003227252 552313697 /nfs/dbraw/zinc/31/36/97/552313697.db2.gz KEGGBEUYMFILJA-MDZDMXLPSA-N 0 0 530.580 5.272 50 5 KKBARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)c1 ZINC000003259989 552326022 /nfs/dbraw/zinc/32/60/22/552326022.db2.gz DAETVWFPPAUXNC-UHFFFAOYSA-N 0 0 523.640 5.165 50 5 KKBARN Cc1cc(C(=O)NCC(=O)O[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)ccc1[N+](=O)[O-] ZINC000003285653 552337458 /nfs/dbraw/zinc/33/74/58/552337458.db2.gz FHYGFHQBXJYJHC-JOCHJYFZSA-N 0 0 549.889 5.228 50 5 aggregator KKBARN Cc1cc(C(=O)NCC(=O)O[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)ccc1[N+](=O)[O-] ZINC000003285650 552337465 /nfs/dbraw/zinc/33/74/65/552337465.db2.gz FHYGFHQBXJYJHC-QFIPXVFZSA-N 0 0 549.889 5.228 50 5 aggregator KKBARN CS(=O)(=O)c1ccc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)cc1[N+](=O)[O-] ZINC000003297912 552344404 /nfs/dbraw/zinc/34/44/04/552344404.db2.gz BWJFASWEHATFHU-FQEVSTJZSA-N 0 0 556.902 5.207 50 5 KKBARN O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000003301350 552346161 /nfs/dbraw/zinc/34/61/61/552346161.db2.gz HXYXDZNVHWWEGU-LFIBNONCSA-N 0 0 517.603 5.268 50 5 KKBARN Cc1c(-c2ccccc2)sc2[nH]c(SCC(=O)Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)nc(=O)c12 ZINC000003304641 552348080 /nfs/dbraw/zinc/34/80/80/552348080.db2.gz OKJSDBGXVAJOLC-UHFFFAOYSA-N 0 0 535.632 5.723 50 5 KKBARN CCCc1ccc(-c2nn(-c3ccccc3)c3c2[C@H](c2ccc([N+](=O)[O-])cc2)N2C=C(Cl)C=C(Cl)C2=N3)cc1 ZINC000003309925 552351033 /nfs/dbraw/zinc/35/10/33/552351033.db2.gz CQVGLFRCDVGBOS-NDEPHWFRSA-N 0 0 556.453 8.052 50 5 KKBARN COC(=O)c1ccc([C@@H]2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)cc1 ZINC000003309727 552351098 /nfs/dbraw/zinc/35/10/98/552351098.db2.gz HEOLQAGEPCSZFV-HSZRJFAPSA-N 0 0 508.494 5.117 50 5 KKBARN Cc1ccc(-c2cc(C(=O)O[C@H](C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3)c3ccccc3n2)o1 ZINC000003310888 552351727 /nfs/dbraw/zinc/35/17/27/552351727.db2.gz FXCCXZGVEBAANW-MHZLTWQESA-N 0 0 541.947 6.902 50 5 KKBARN Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@H](C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3)cc12 ZINC000003311753 552352195 /nfs/dbraw/zinc/35/21/95/552352195.db2.gz UNYMPZVKFINECE-DEOSSOPVSA-N 0 0 546.992 6.494 50 5 KKBARN Cc1cccc(N(C(=O)COc2ccc(Br)cc2)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000003344560 552364186 /nfs/dbraw/zinc/36/41/86/552364186.db2.gz OMSMLRWRTKLXFF-UHFFFAOYSA-N 0 0 524.396 6.533 50 5 KKBARN CCCc1nc2ccccc2c(C(=O)O[C@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1CC ZINC000003346465 552364651 /nfs/dbraw/zinc/36/46/51/552364651.db2.gz XSYZXXGRXCCBCJ-MRXNPFEDSA-N 0 0 518.595 5.965 50 5 KKBARN O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1F)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1 ZINC000003353778 552367940 /nfs/dbraw/zinc/36/79/40/552367940.db2.gz OXOGWYHPSHVKBD-UHFFFAOYSA-N 0 0 506.942 7.022 50 5 KKBARN O=c1cc(CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCC4)c2c(ccc3ccccc32)o1 ZINC000003355034 552368518 /nfs/dbraw/zinc/36/85/18/552368518.db2.gz HUNXPQKLBKJABL-UHFFFAOYSA-N 0 0 522.651 6.547 50 5 KKBARN Cc1cc2oc(=O)cc(COC(=O)c3ccccc3Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2cc1C(C)C ZINC000003362256 552371764 /nfs/dbraw/zinc/37/17/64/552371764.db2.gz NKWHCHXRHNXJEJ-UHFFFAOYSA-N 0 0 557.546 7.660 50 5 KKBARN Cc1csc(Sc2ccc(C(=O)OCC(=O)NC(c3ccccc3)c3ccccc3)cc2[N+](=O)[O-])n1 ZINC000003362760 552371951 /nfs/dbraw/zinc/37/19/51/552371951.db2.gz YQMUIZLTIIQIIK-UHFFFAOYSA-N 0 0 519.604 5.574 50 5 KKBARN CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)c1 ZINC000003367617 552374151 /nfs/dbraw/zinc/37/41/51/552374151.db2.gz XISMAUHUYAMRIR-UHFFFAOYSA-N 0 0 533.989 5.782 50 5 KKBARN O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1 ZINC000003368005 552374311 /nfs/dbraw/zinc/37/43/11/552374311.db2.gz HVFHHQYGBXYBJX-LJQANCHMSA-N 0 0 523.945 7.349 50 5 KKBARN C[C@H](OC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NCCC1=CCCCC1 ZINC000003369559 552375067 /nfs/dbraw/zinc/37/50/67/552375067.db2.gz YPBFCMVYXWASDD-INIZCTEOSA-N 0 0 522.545 6.317 50 5 KKBARN CCC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)cc2)cc1 ZINC000003417304 552382904 /nfs/dbraw/zinc/38/29/04/552382904.db2.gz YBRUGTDFIBUNHG-UHFFFAOYSA-N 0 0 517.611 6.607 50 5 KKBARN Cc1nc(SCC(=O)Nc2nc(Br)sc2Cc2ccc([N+](=O)[O-])cc2)sc1Cc1ccccc1 ZINC000003434857 552386348 /nfs/dbraw/zinc/38/63/48/552386348.db2.gz RCWINWZUWBVSJV-UHFFFAOYSA-N 0 0 575.535 6.491 50 5 KKBARN COc1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N(Cc2ccccc2)c2ccccc2)cc1 ZINC000003614471 552392149 /nfs/dbraw/zinc/39/21/49/552392149.db2.gz YOPRBCPQUHEFCK-MUUNZHRXSA-N 0 0 511.534 5.719 50 5 KKBARN 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ZINC000008455226 553071728 /nfs/dbraw/zinc/07/17/28/553071728.db2.gz VDOZOFKAWRBVLU-QLKAYGNNSA-N 0 0 609.860 8.043 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccccc4OC)CCC[C@H]3[C@H]2c2ccccc2OC)n1 ZINC000008455461 553072563 /nfs/dbraw/zinc/07/25/63/553072563.db2.gz RQZOHTMFBHCNSE-FFNXTVQMSA-N 0 0 515.570 5.265 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(Br)cc4)CCC[C@H]3[C@H]2c2ccc(Br)cc2)n1 ZINC000008455471 553072565 /nfs/dbraw/zinc/07/25/65/553072565.db2.gz DNGFGJMCBHNZBM-YORRSOOJSA-N 0 0 613.310 6.773 50 5 KKBARN COc1ccc([C@@H]2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)n(-c4ccc(C)c(C)c4)c3C2)cc1 ZINC000008592732 553084468 /nfs/dbraw/zinc/08/44/68/553084468.db2.gz OSOREASEXBNJAZ-QHCPKHFHSA-N 0 0 577.662 7.074 50 5 KKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](C[N+](=O)[O-])c1ccccc1 ZINC000008739520 553131336 /nfs/dbraw/zinc/13/13/36/553131336.db2.gz VAMMHMBTLSBKCE-FPKJORFWSA-N 0 0 507.652 8.152 50 5 KKBARN CC(C)(C)c1ccc2[nH]c3c(cc(NCCN4CCCC(C)(C)C4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000008742722 553133241 /nfs/dbraw/zinc/13/32/41/553133241.db2.gz XFTIXBACGCONGF-UHFFFAOYSA-N 0 0 523.677 6.772 50 5 KKBARN CCCc1nc2sc3c(ncn4c(SCC(=O)Nc5ccccc5Cl)nnc34)c2c2c1CCCC2 ZINC000008744279 553134147 /nfs/dbraw/zinc/13/41/47/553134147.db2.gz LUZGQRFAJCOYNL-UHFFFAOYSA-N 0 0 523.087 6.103 50 5 KKBARN O=[N+]([O-])c1ccc(CSc2nnc(-c3cnn(-c4ccccc4)c3-n3cccc3)n2-c2ccccc2)cc1 ZINC000008763012 553137838 /nfs/dbraw/zinc/13/78/38/553137838.db2.gz LMSDJYYAXYIMPO-UHFFFAOYSA-N 0 0 519.590 6.111 50 5 KKBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(Sc4cccc5cccnc54)c3)CC2)cc1 ZINC000008781026 553144176 /nfs/dbraw/zinc/14/41/76/553144176.db2.gz QGKJJKJDCYTRQU-UHFFFAOYSA-N 0 0 520.636 5.114 50 5 KKBARN Cc1ccc2nc(-c3ccc(-c4ccccc4)cc3)cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c2c1 ZINC000008843232 553165243 /nfs/dbraw/zinc/16/52/43/553165243.db2.gz CJVPNZNGRINJBX-UHFFFAOYSA-N 0 0 502.526 6.825 50 5 KKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(C(=S)Nc2cc(C(F)(F)F)ccc2Cl)CC1 ZINC000008856108 553167261 /nfs/dbraw/zinc/16/72/61/553167261.db2.gz XSMHEQLRUOPJJF-UHFFFAOYSA-N 0 0 512.863 5.805 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c(=O)n1Cc1ccc(Cl)cc1 ZINC000008871117 553171729 /nfs/dbraw/zinc/17/17/29/553171729.db2.gz CIDJUJBFXJZKLN-UHFFFAOYSA-N 0 0 509.953 5.065 50 5 KKBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cc([N+](=O)[O-])ccc4Cl)o2)N3)C1 ZINC000008921680 553189728 /nfs/dbraw/zinc/18/97/28/553189728.db2.gz XCGXXSFVSQJOSL-LJQANCHMSA-N 0 0 502.936 5.513 50 5 KKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3cccc(F)c3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000008984570 553196400 /nfs/dbraw/zinc/19/64/00/553196400.db2.gz ZJGZIICLBHTMIW-HFESIUDZSA-N 0 0 506.622 5.713 50 5 KKBARN CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4C5CC6CC(C5)CC4C6)c3)CC2)cc1 ZINC000009046225 553203773 /nfs/dbraw/zinc/20/37/73/553203773.db2.gz AUDBWWMVTRWXQS-UHFFFAOYSA-N 0 0 502.659 5.917 50 5 KKBARN COc1ccc(CSc2nnc3c4sc5nc(-c6ccccc6)c6c(c5c4ncn23)CCCC6)cc1 ZINC000009129178 553213198 /nfs/dbraw/zinc/21/31/98/553213198.db2.gz UAQAPWNUFQZWSD-UHFFFAOYSA-N 0 0 509.660 6.734 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c(=O)n1C1CCCCC1 ZINC000009158122 553214949 /nfs/dbraw/zinc/21/49/49/553214949.db2.gz XJPORUHAVRESTE-UHFFFAOYSA-N 0 0 515.617 7.144 50 5 KKBARN O=C1S/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000009232806 553224071 /nfs/dbraw/zinc/22/40/71/553224071.db2.gz YAMMNABAPRGIEU-SSDVNMTOSA-N 0 0 515.374 6.717 50 5 KKBARN O=C(C1=C2C(O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000009330103 553242461 /nfs/dbraw/zinc/24/24/61/553242461.db2.gz FIYSBLSOTYOTCA-VIJSPRBVSA-N 0 0 515.525 5.146 50 5 KKBARN Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Sc3ccc(Cl)cc3)cc2)cc1[N+](=O)[O-] ZINC000009371728 553250302 /nfs/dbraw/zinc/25/03/02/553250302.db2.gz CVKOHCIYZZQTGE-UHFFFAOYSA-N 0 0 512.971 5.853 50 5 KKBARN COc1cccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nnc2-c2c[nH]c3ccccc32)c1 ZINC000009382500 553253140 /nfs/dbraw/zinc/25/31/40/553253140.db2.gz INAUFHOHGHLZIP-UHFFFAOYSA-N 0 0 500.540 5.063 50 5 KKBARN CCOc1ccc(-n2c(=S)sc3c4nc5ccccc5n4c(SCC(=O)N4CCCC4)nc32)cc1 ZINC000009474069 553271379 /nfs/dbraw/zinc/27/13/79/553271379.db2.gz QCRZSMZYSHQZKS-UHFFFAOYSA-N 0 0 521.693 5.731 50 5 KKBARN Cc1ccccc1-n1c(=S)sc2c3nc4ccccc4n3c(SCc3ccccc3Cl)nc21 ZINC000009474152 553271564 /nfs/dbraw/zinc/27/15/64/553271564.db2.gz PJQPAZIQPBRYEL-UHFFFAOYSA-N 0 0 505.093 7.872 50 5 KKBARN Cc1cc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3C)c3nc4ccccc4n32)n[nH]1 ZINC000009474170 553271598 /nfs/dbraw/zinc/27/15/98/553271598.db2.gz LCWBUZGJGRMLSH-UHFFFAOYSA-N 0 0 517.665 5.688 50 5 KKBARN CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000009489273 553273110 /nfs/dbraw/zinc/27/31/10/553273110.db2.gz YWHUKCYXMFNFIM-ZQFKLAOWSA-N 0 0 503.352 5.318 50 5 KKBARN O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21)c1ccc([N+](=O)[O-])cc1 ZINC000009614460 553290064 /nfs/dbraw/zinc/29/00/64/553290064.db2.gz WCIUZSQTHOOKBO-HSZRJFAPSA-N 0 0 515.747 5.018 50 5 KKBARN O=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)N1CCC(Cc2ccccc2)CC1 ZINC000009860257 553313787 /nfs/dbraw/zinc/31/37/87/553313787.db2.gz LBSZUNFKJABIST-UHFFFAOYSA-N 0 0 529.648 5.396 50 5 KKBARN COc1ccc(C2=NN(c3nc4ccc(C)cc4c(-c4ccccc4)n3)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000011617453 553339897 /nfs/dbraw/zinc/33/98/97/553339897.db2.gz VROWNPVGBYXREU-GDLZYMKVSA-N 0 0 515.573 6.878 50 5 KKBARN CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(CC)cc3)cc21 ZINC000011852764 553345657 /nfs/dbraw/zinc/34/56/57/553345657.db2.gz JZBJNJALCCJFGC-UHFFFAOYSA-N 0 0 536.562 5.424 50 5 KKBARN CCOc1ccc(Oc2c(C)oc3cc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])ccc3c2=O)cc1 ZINC000011865506 553346668 /nfs/dbraw/zinc/34/66/68/553346668.db2.gz OSUOVMDOTOJGKI-UHFFFAOYSA-N 0 0 501.413 7.012 50 5 KKBARN Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)Nc3ccc4sc5ccccc5c(=O)c4c3)cc2)n1C ZINC000012372078 553360697 /nfs/dbraw/zinc/36/06/97/553360697.db2.gz POMYGXPHRZNMND-UHFFFAOYSA-N 0 0 519.648 5.137 50 5 KKBARN CC1CCN(c2c(F)c3sc4nc5cc(F)c(F)cc5n4c(=O)c3c(N3CCC(C)CC3)c2F)CC1 ZINC000012417814 553365444 /nfs/dbraw/zinc/36/54/44/553365444.db2.gz ZQNMFCFEUNCTBT-UHFFFAOYSA-N 0 0 518.580 6.091 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 ZINC000012524405 553383565 /nfs/dbraw/zinc/38/35/65/553383565.db2.gz DMPUUBXDPAHJAF-OBHVEFGISA-N 0 0 502.527 5.054 50 5 KKBARN COc1cc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc32)c(C)cc1[N+](=O)[O-] ZINC000012542077 553390051 /nfs/dbraw/zinc/39/00/51/553390051.db2.gz GTLZCKAEXCVIIQ-UHFFFAOYSA-N 0 0 511.943 5.637 50 5 KKBARN COc1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)c(C)cc1[N+](=O)[O-] ZINC000012542376 553390474 /nfs/dbraw/zinc/39/04/74/553390474.db2.gz KCZLKPDDZPASOQ-UHFFFAOYSA-N 0 0 507.547 5.089 50 5 KKBARN Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(N3C[C@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)cs1 ZINC000012546797 553391948 /nfs/dbraw/zinc/39/19/48/553391948.db2.gz WZTHJISSGXVCIZ-HDICACEKSA-N 0 0 522.627 5.380 50 5 KKBARN C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCc3cc(F)cc4c3O[C@H](c3ccccc3)OC4)cc2[N+](=O)[O-])C1 ZINC000012546870 553391968 /nfs/dbraw/zinc/39/19/68/553391968.db2.gz FYYVHDDLHRDNTP-VAVDGXSSSA-N 0 0 520.557 6.181 50 5 KKBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2cccc(C(F)(F)F)c2)NC(=S)N1c1ccccc1 ZINC000012546734 553392043 /nfs/dbraw/zinc/39/20/43/553392043.db2.gz YCFLSZFDRPDDRL-JOCHJYFZSA-N 0 0 512.513 5.962 50 5 aggregator KKBARN CCN(CC)[P@@]1(=Nc2cccc([N+](=O)[O-])c2)c2cc(C(=O)OC)sc2C=C(c2ccccc2)N1C ZINC000012560191 553394352 /nfs/dbraw/zinc/39/43/52/553394352.db2.gz AAJDBYQOVDDVTE-UUWRZZSWSA-N 0 0 510.556 6.216 50 5 KKBARN CSc1ncccc1C(=O)O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000012581743 553399265 /nfs/dbraw/zinc/39/92/65/553399265.db2.gz ODFOXUOQYXRQMO-GOSISDBHSA-N 0 0 502.346 5.011 50 5 KKBARN COc1ccc(/C=C/C(=O)O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)cc1 ZINC000012581730 553399285 /nfs/dbraw/zinc/39/92/85/553399285.db2.gz VZAXVHZLEWAUKQ-VTJDKEBTSA-N 0 0 511.328 5.302 50 5 KKBARN Cc1ccc(N(CC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000012587085 553399897 /nfs/dbraw/zinc/39/98/97/553399897.db2.gz INBSKBUAAJTFLE-HGHGUNKESA-N 0 0 508.040 5.001 50 5 KKBARN CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)c(C(C)(C)CC)c1 ZINC000012589580 553399979 /nfs/dbraw/zinc/39/99/79/553399979.db2.gz XZXRHCGCYOUJSW-UHFFFAOYSA-N 0 0 519.480 7.530 50 5 KKBARN Cc1ccc(-n2c(Cc3cccc4ccccc43)nnc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000012617930 553403094 /nfs/dbraw/zinc/40/30/94/553403094.db2.gz PZEOMCVUMLNMLP-UHFFFAOYSA-N 0 0 523.618 6.267 50 5 KKBARN COc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000012618107 553403117 /nfs/dbraw/zinc/40/31/17/553403117.db2.gz OPKIJBPMXJHGTH-UHFFFAOYSA-N 0 0 517.611 5.879 50 5 KKBARN COc1ccc2c(Cl)c(C(=O)O[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)sc2c1Cl ZINC000012623373 553404300 /nfs/dbraw/zinc/40/43/00/553404300.db2.gz YMRXCJLDANPXOF-QMMMGPOBSA-N 0 0 503.747 5.962 50 5 KKBARN Cc1nn(CC(=O)Nc2cc(Oc3ccc4oc5c(c4c3)CCCC5)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-] ZINC000012844330 553421556 /nfs/dbraw/zinc/42/15/56/553421556.db2.gz QXAQRSXPDMPIPV-UHFFFAOYSA-N 0 0 505.487 5.372 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(CN4CCCCC4)n3-c3ccc(Cl)cc3)o2)cc1 ZINC000013099098 553447502 /nfs/dbraw/zinc/44/75/02/553447502.db2.gz VRUTYGPDPUSCJB-UHFFFAOYSA-N 0 0 511.995 5.157 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 ZINC000013304331 553458137 /nfs/dbraw/zinc/45/81/37/553458137.db2.gz HDHSGVRQCONKDG-ZMZJTNPCSA-N 0 0 507.924 6.963 50 5 KKBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl ZINC000013304916 553458248 /nfs/dbraw/zinc/45/82/48/553458248.db2.gz RZLYXQONXZOJTN-UHFFFAOYSA-N 0 0 510.753 5.064 50 5 KKBARN CCOC(=O)/N=C(\C)[C@H]1[C@H]([C@H](C)[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000013362154 553458641 /nfs/dbraw/zinc/45/86/41/553458641.db2.gz CBORQCYIAPPBLT-QMHQBVBLSA-N 0 0 502.652 6.006 50 5 biogenic KKBARN CCOc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)cc2)cc1 ZINC000013644057 553479479 /nfs/dbraw/zinc/47/94/79/553479479.db2.gz LMKPBXCCAUMLHA-UHFFFAOYSA-N 0 0 517.561 6.778 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccccc6Cl)cc5)nc34)c21 ZINC000013644219 553479692 /nfs/dbraw/zinc/47/96/92/553479692.db2.gz LUGYOUWJJQTNJX-UHFFFAOYSA-N 0 0 507.953 7.033 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cccc(COc6ccccc6Cl)c5)nc34)c21 ZINC000013644493 553479711 /nfs/dbraw/zinc/47/97/11/553479711.db2.gz HRCUHQKTKQNZBH-UHFFFAOYSA-N 0 0 507.953 7.033 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cccc(COc6ccc(F)cc6F)c5)nc34)c21 ZINC000013644195 553479728 /nfs/dbraw/zinc/47/97/28/553479728.db2.gz ZVAOOOFDKAIXKP-UHFFFAOYSA-N 0 0 509.488 6.657 50 5 KKBARN O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013898250 553495037 /nfs/dbraw/zinc/49/50/37/553495037.db2.gz UFBMPHOSIYFAJT-LZKSSZAGSA-N 0 0 516.941 6.593 50 5 KKBARN O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013898244 553495072 /nfs/dbraw/zinc/49/50/72/553495072.db2.gz UFBMPHOSIYFAJT-KBNXYMMQSA-N 0 0 516.941 6.593 50 5 KKBARN O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013898247 553495082 /nfs/dbraw/zinc/49/50/82/553495082.db2.gz UFBMPHOSIYFAJT-ODMWCWQSSA-N 0 0 516.941 6.593 50 5 KKBARN Cc1cc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000014945396 553522141 /nfs/dbraw/zinc/52/21/41/553522141.db2.gz IXAKJCGVWSBLAF-UHFFFAOYSA-N 0 0 500.005 5.905 50 5 KKBARN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCCCCC3)c2C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000015946708 553544695 /nfs/dbraw/zinc/54/46/95/553544695.db2.gz ZLCGDTDDENPRLI-SFHVURJKSA-N 0 0 512.676 5.874 50 5 KKBARN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc2Cl)c1 ZINC000015979105 553548139 /nfs/dbraw/zinc/54/81/39/553548139.db2.gz ULVZWBDOJXQPCE-UHFFFAOYSA-N 0 0 506.194 6.604 50 5 KKBARN O=C(N[C@H](NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 ZINC000016052819 553555182 /nfs/dbraw/zinc/55/51/82/553555182.db2.gz HLCDNLNLQNYZTK-OAQYLSRUSA-N 0 0 555.846 5.665 50 5 in-vitro KKBARN CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 ZINC000016138903 553555548 /nfs/dbraw/zinc/55/55/48/553555548.db2.gz HQGZUOMEQXGVEY-VWLOTQADSA-N 0 0 503.971 5.838 50 5 KKBARN CCCCN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1C)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000016529959 553567291 /nfs/dbraw/zinc/56/72/91/553567291.db2.gz QUSAJEXKXOUERE-HHHXNRCGSA-N 0 0 505.640 5.690 50 5 KKBARN COc1cc2c3ccccc3c(=O)c3ccc4c5ccc6c7ccccc7c(=O)c7cc(OC)c(c1c4c32)c5c67 ZINC000016662516 553571395 /nfs/dbraw/zinc/57/13/95/553571395.db2.gz WCCAIOHBDYTCQC-UHFFFAOYSA-N 0 0 516.552 7.963 50 5 KKBARN Cc1ccc(NC(=O)c2ccccc2NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C(=O)c2ccccc2)c1 ZINC000017025759 553586579 /nfs/dbraw/zinc/58/65/79/553586579.db2.gz AYRRXZIVXSDARM-UHFFFAOYSA-N 0 0 513.937 6.292 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)cc1 ZINC000017192152 553590272 /nfs/dbraw/zinc/59/02/72/553590272.db2.gz RRVAZOSRXSGAIM-UHFFFAOYSA-N 0 0 510.985 5.976 50 5 KKBARN Cc1cccc(C)c1N(C(=O)c1ccc(Cl)cc1)C(=O)[C@@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000020123663 553591047 /nfs/dbraw/zinc/59/10/47/553591047.db2.gz FGTNQBUVJFZLPJ-RUZDIDTESA-N 0 0 507.974 5.112 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl ZINC000017306833 553592880 /nfs/dbraw/zinc/59/28/80/553592880.db2.gz NQMJALLIYYSGLL-JOCHJYFZSA-N 0 0 567.882 5.534 50 5 KKBARN O=C(N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000017320775 553593379 /nfs/dbraw/zinc/59/33/79/553593379.db2.gz VAKBSJSQKQOLBN-AWEZNQCLSA-N 0 0 516.621 5.314 50 5 KKBARN CCOc1cccc(/N=c2\oc3ccc([N+](=O)[O-])cc3cc2-c2nc(-c3ccc(Cl)cc3)cs2)c1 ZINC000017481261 553596799 /nfs/dbraw/zinc/59/67/99/553596799.db2.gz GIWJXDZQEZATON-FVDSYPCUSA-N 0 0 503.967 7.416 50 5 KKBARN O=C1c2n[nH]c(-c3ccc(Br)cc3)c2[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(Cl)cc1 ZINC000020212812 553611692 /nfs/dbraw/zinc/61/16/92/553611692.db2.gz NTXYRKJYHZPOBV-QFIPXVFZSA-N 0 0 509.747 6.151 50 5 KKBARN CCc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccc(Cl)c(C)c3n2)cc1 ZINC000020212694 553611734 /nfs/dbraw/zinc/61/17/34/553611734.db2.gz DAVCNHHGRHOLDT-UHFFFAOYSA-N 0 0 515.013 6.297 50 5 KKBARN CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4ccc(OCC)cc4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000020212964 553612067 /nfs/dbraw/zinc/61/20/67/553612067.db2.gz KUOQUELIEONXSX-SANMLTNESA-N 0 0 512.522 5.310 50 5 KKBARN O=C(Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000020283343 553631659 /nfs/dbraw/zinc/63/16/59/553631659.db2.gz ZXHWJNLOFLAPNA-UHFFFAOYSA-N 0 0 520.589 5.395 50 5 KKBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 ZINC000020438110 553648615 /nfs/dbraw/zinc/64/86/15/553648615.db2.gz OJVUCUSAZYXOPY-UHFFFAOYSA-N 0 0 505.600 5.357 50 5 KKBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCCC2)cc(OC)c1OC ZINC000079192606 553668670 /nfs/dbraw/zinc/66/86/70/553668670.db2.gz HJSWWINUELNKII-UHFFFAOYSA-N 0 0 517.582 6.308 50 5 biogenic KKBARN Cc1c(OCC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)ccc2c3ccccc3c(=O)oc12 ZINC000079204368 553669601 /nfs/dbraw/zinc/66/96/01/553669601.db2.gz VDLDQAOJUODQEB-FVQSQUBJSA-N 0 0 652.916 10.587 50 5 biogenic KKBARN COc1ccc2cc(-c3c4oc5cc(O)ccc5c4nc4c3c(=O)[nH]n4C3CCCCCC3)c(=O)n(C)c2c1 ZINC000079481481 553672827 /nfs/dbraw/zinc/67/28/27/553672827.db2.gz WUHRNFRQOIBCDM-UHFFFAOYSA-N 0 0 524.577 5.752 50 5 KKBARN COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2CN2CCN(C(=O)C3CCC3)CC2)cc1 ZINC000085422706 553681362 /nfs/dbraw/zinc/68/13/62/553681362.db2.gz NPFOGJHPTDYAAO-UHFFFAOYSA-N 0 0 525.609 5.029 50 5 KKBARN CCOc1ccc(N2C(=O)/C(=C\c3cccc4ccccc34)S(=O)(=O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020662727 553685485 /nfs/dbraw/zinc/68/54/85/553685485.db2.gz VANHFKHUYXEMLT-RYOBIWAXSA-N 0 0 514.559 5.648 50 5 KKBARN CC(=O)N1N=C(c2cc(Br)ccc2OCc2ccccc2)O[C@H]1c1ccc([N+](=O)[O-])s1 ZINC000021091224 553706255 /nfs/dbraw/zinc/70/62/55/553706255.db2.gz JQWALGXBQQIJRC-NRFANRHFSA-N 0 0 502.346 5.237 50 5 KKBARN CC(=O)N1N=C(c2c3ccccc3cc3ccccc32)O[C@@H]1c1cccc(NC(=O)c2ccccc2Cl)c1 ZINC000021092687 553706418 /nfs/dbraw/zinc/70/64/18/553706418.db2.gz ZPBJLYSXMQRGEA-WJOKGBTCSA-N 0 0 519.988 7.138 50 5 KKBARN CC(=O)Oc1cc2ccccc2cc1C1=NN(C(C)=O)[C@H](c2ccccc2Oc2ccccc2[N+](=O)[O-])O1 ZINC000021091721 553706443 /nfs/dbraw/zinc/70/64/43/553706443.db2.gz FIJRZFGMLUMQEA-NDEPHWFRSA-N 0 0 511.490 5.705 50 5 KKBARN O=c1/c(=C\c2cccc([N+](=O)[O-])c2)sc2n1[C@@H](c1ccc(Cl)cc1)C1=C(N=2)/C(=C/c2ccc(Cl)cc2)CCC1 ZINC000096022479 553721293 /nfs/dbraw/zinc/72/12/93/553721293.db2.gz ONWYJRIGTWYJEU-SWHJVKCGSA-N 0 0 574.489 6.698 50 5 KKBARN CCCn1nc2ccccc2c1[P@](=Nc1cc([N+](=O)[O-])ccc1OC)(Oc1cccc(Br)c1)C(C)(C)C ZINC000096022516 553721554 /nfs/dbraw/zinc/72/15/54/553721554.db2.gz SEBRMAOAYITIGA-QNGWXLTQSA-N 0 0 585.439 8.076 50 5 KKBARN O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccc(Cl)cc2)c1)N1CCOCC1 ZINC000096276626 553733457 /nfs/dbraw/zinc/73/34/57/553733457.db2.gz JHXALELBNREXEA-HSZRJFAPSA-N 0 0 505.958 5.903 50 5 KKBARN COc1ccc(Cn2cc([C@@H](CC(=O)NCc3ccccc3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000096278718 553735444 /nfs/dbraw/zinc/73/54/44/553735444.db2.gz VARMPDIJWKPLKC-LJAQVGFWSA-N 0 0 519.601 6.445 50 5 KKBARN Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)CC(C)C)CC4)n3c2)c1 ZINC000096292432 553746159 /nfs/dbraw/zinc/74/61/59/553746159.db2.gz UURYRRRAAJUPAH-UHFFFAOYSA-N 0 0 511.626 5.575 50 5 KKBARN CC[C@H](C)c1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)c3ccccc3Cl)CC2)n1 ZINC000096317106 553749772 /nfs/dbraw/zinc/74/97/72/553749772.db2.gz OXCBDIFWRVUIBM-SFHVURJKSA-N 0 0 508.022 5.413 50 5 KKBARN Cc1c(Br)c(C(F)F)nn1Cc1nc2c3sc4nc(C(F)(F)F)cc(C)c4c3ncn2n1 ZINC000097945587 553773341 /nfs/dbraw/zinc/77/33/41/553773341.db2.gz LLZBCPJYICSKPW-UHFFFAOYSA-N 0 0 532.296 5.468 50 5 KKBARN O=[N+]([O-])c1ccn(Cn2nc(-c3ccc(Br)cc3)c(Cl)c2-c2ccc(Br)cc2)n1 ZINC000097945845 553775192 /nfs/dbraw/zinc/77/51/92/553775192.db2.gz NTHYYHPBAMASOJ-UHFFFAOYSA-N 0 0 537.599 6.006 50 5 KKBARN CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1cccc(OCC(F)(F)C(F)F)c1 ZINC000097947979 553790226 /nfs/dbraw/zinc/79/02/26/553790226.db2.gz FHJLXFIMVKDMMB-UHFFFAOYSA-N 0 0 547.918 5.537 50 5 KKBARN CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1 ZINC000097948266 553792648 /nfs/dbraw/zinc/79/26/48/553792648.db2.gz NDBSKXXEXCGVRM-UHFFFAOYSA-N 0 0 560.467 5.772 50 5 KKBARN Cc1sc2nc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C ZINC000097951486 553809348 /nfs/dbraw/zinc/80/93/48/553809348.db2.gz KDNZHQQBRQFBNV-UHFFFAOYSA-N 0 0 535.434 6.010 50 5 KKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025576883 553810683 /nfs/dbraw/zinc/81/06/83/553810683.db2.gz VSORIHJBWAZUSX-AHKZPQOWSA-N 0 0 514.379 6.927 50 5 KKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000025579307 553811474 /nfs/dbraw/zinc/81/14/74/553811474.db2.gz IXXFCMNQJWZOJB-HYBUGGRVSA-N 0 0 500.338 6.161 50 5 KKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000025579301 553811483 /nfs/dbraw/zinc/81/14/83/553811483.db2.gz IXXFCMNQJWZOJB-GBXCKJPGSA-N 0 0 500.338 6.161 50 5 KKBARN CCC1=NN(c2ccccc2)[C@@]2(SC(C(=O)c3ccccc3)=NN2c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000097951892 553811997 /nfs/dbraw/zinc/81/19/97/553811997.db2.gz PGNGVMNBMGTXFJ-PMERELPUSA-N 0 0 533.613 6.789 50 5 KKBARN COC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 ZINC000097951919 553812057 /nfs/dbraw/zinc/81/20/57/553812057.db2.gz SZTVBADVPQSJOP-RUZDIDTESA-N 0 0 519.970 5.422 50 5 KKBARN CC[C@@H](C)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](C)CC)cc1 ZINC000025783406 553813856 /nfs/dbraw/zinc/81/38/56/553813856.db2.gz BKZHWPNOWRKQDR-BGYRXZFFSA-N 0 0 518.570 6.394 50 5 KKBARN O=C(CSc1nnc2c3sc4nc(-c5ccccc5)c5c(c4c3ncn12)CCC5)Nc1ccc(Cl)cc1 ZINC000097952642 553817414 /nfs/dbraw/zinc/81/74/14/553817414.db2.gz FMRBTAJFEGSHMT-UHFFFAOYSA-N 0 0 543.077 6.427 50 5 KKBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(Cl)cc3Cl)N3C=Cc4ccccc4[C@@H]23)C1O ZINC000097954247 553822595 /nfs/dbraw/zinc/82/25/95/553822595.db2.gz BFCHFVQHFQCYDZ-NDBXHCKUSA-N 0 0 548.382 5.608 50 5 KKBARN O=[N+]([O-])c1ccc(-c2cc(-c3cc(-c4ccccc4)c4ccccc4n3)nc3ccc4ccccc4c32)cc1 ZINC000027468152 553825612 /nfs/dbraw/zinc/82/56/12/553825612.db2.gz YVVVJAVKCBGPCO-UHFFFAOYSA-N 0 0 503.561 8.845 50 5 KKBARN COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2cccc(Cl)c2C)c(Cl)c1 ZINC000027521504 553827690 /nfs/dbraw/zinc/82/76/90/553827690.db2.gz OKZOJONGEPXDIB-WSDLNYQXSA-N 0 0 500.338 5.628 50 5 KKBARN COc1ccc(Br)c(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2cccc(C)c2)c1 ZINC000027521660 553828150 /nfs/dbraw/zinc/82/81/50/553828150.db2.gz UKKDCZCIVBXSHE-LPYMAVHISA-N 0 0 510.344 5.084 50 5 KKBARN O=C(Nc1ccccc1Cl)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br ZINC000027521663 553828177 /nfs/dbraw/zinc/82/81/77/553828177.db2.gz BVOAAJYWRAKYKD-DEDYPNTBSA-N 0 0 500.736 5.420 50 5 KKBARN O=C(Nc1ccc(Br)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Cl)c1 ZINC000027522016 553828461 /nfs/dbraw/zinc/82/84/61/553828461.db2.gz LFQRWCXNOYQCJD-NDENLUEZSA-N 0 0 500.736 5.420 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(C)cc1 ZINC000027522200 553828800 /nfs/dbraw/zinc/82/88/00/553828800.db2.gz VPXKRCPIRSRZSO-BKUYFWCQSA-N 0 0 510.344 5.084 50 5 KKBARN Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C(=O)C3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5ccccc5)C[C@H]43)C2=O)cc1 ZINC000097956983 553843595 /nfs/dbraw/zinc/84/35/95/553843595.db2.gz NJNHXZNWJDRKPE-HKBQPEDESA-N 0 0 601.663 5.649 50 5 KKBARN Cc1ccc(-c2nn(-c3cc(N4CCN(C(=O)c5ccc(Cl)cc5)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1 ZINC000029491422 553845083 /nfs/dbraw/zinc/84/50/83/553845083.db2.gz LJMXASFFALUEPW-UHFFFAOYSA-N 0 0 580.044 5.885 50 5 KKBARN CCc1sc(NC(=O)c2cc3c(ccc4ccccc43)o/c2=N\c2cccc(C)c2)nc1-c1ccc(Oc2ccccc2)cc1 ZINC000097959249 553862045 /nfs/dbraw/zinc/86/20/45/553862045.db2.gz IQVGEZXVZVACMP-XENYIEROSA-N 0 0 607.735 9.857 50 5 KKBARN CC(C)CNC(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(CCc1ccccc1)c2=O ZINC000033076915 553906091 /nfs/dbraw/zinc/90/60/91/553906091.db2.gz ZXXJYWQIRJBEGW-UHFFFAOYSA-N 0 0 516.623 5.226 50 5 KKBARN CC(C)CNC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(-c1cccc(F)c1)c2=O ZINC000033077614 553906738 /nfs/dbraw/zinc/90/67/38/553906738.db2.gz UEGHXHXBNKYDKN-UHFFFAOYSA-N 0 0 506.559 5.111 50 5 KKBARN O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)[C@]3(S2)c2ccccc2C(c2ccc(Cl)cc2)=NN3c2ccccc2)cc1 ZINC000033353239 553923826 /nfs/dbraw/zinc/92/38/26/553923826.db2.gz FNVNKAZVSCHEFN-XIFFEERXSA-N 0 0 588.092 8.246 50 5 KKBARN COc1ccc(C2=NN(c3nc4ccc(Cl)cc4c(-c4ccccc4)n3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000033353419 553925105 /nfs/dbraw/zinc/92/51/05/553925105.db2.gz XEUHWBYJVWPJPD-MUUNZHRXSA-N 0 0 535.991 7.223 50 5 KKBARN Cc1ccc(C(C)C)c(OCCNC(=O)c2cc(C(=O)NCCOc3cc(C)ccc3C(C)C)cc([N+](=O)[O-])c2)c1 ZINC000033354651 553930842 /nfs/dbraw/zinc/93/08/42/553930842.db2.gz JFGYJMGTPPGUBC-UHFFFAOYSA-N 0 0 561.679 6.076 50 5 KKBARN CCCCCn1c(=O)c2ccc(C(=O)NCCC3=CCCCC3)cc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000033356556 553942416 /nfs/dbraw/zinc/94/24/16/553942416.db2.gz FHMMDRDVOYVLHC-UHFFFAOYSA-N 0 0 534.682 6.408 50 5 KKBARN O=c1c2sc(=S)n(-c3ccc(Cl)cc3)c2nc(SCc2cccc([N+](=O)[O-])c2)n1-c1ccccc1 ZINC000033356578 553942574 /nfs/dbraw/zinc/94/25/74/553942574.db2.gz PERKTCLLWNNTMR-UHFFFAOYSA-N 0 0 539.063 6.821 50 5 KKBARN O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1ccc(N2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000033357501 553948612 /nfs/dbraw/zinc/94/86/12/553948612.db2.gz FEKLVPWSEBHLHN-TVYHQMJKSA-N 0 0 580.479 5.686 50 5 KKBARN CCOc1ccc(-n2c3nc(SCC(=O)Nc4ccc(OC)cc4OC)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000033357922 553951936 /nfs/dbraw/zinc/95/19/36/553951936.db2.gz VFWWYAIHULKLJY-UHFFFAOYSA-N 0 0 603.751 6.764 50 5 KKBARN O=c1/c(=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)sc2nc3ccccc3n12 ZINC000033358236 553953987 /nfs/dbraw/zinc/95/39/87/553953987.db2.gz WEZAWGOBRNTDEZ-BRPDVVIDSA-N 0 0 540.604 6.490 50 5 KKBARN COc1ccc(C2=NN(C(=O)c3ccc(Nc4nc5ccc(Cl)cc5c(-c5ccccc5)n4)cc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000033358324 553954584 /nfs/dbraw/zinc/95/45/84/553954584.db2.gz DYKUDGCKCRJJHC-UUWRZZSWSA-N 0 0 655.114 8.602 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F ZINC000033358558 553956595 /nfs/dbraw/zinc/95/65/95/553956595.db2.gz WXELPYPMLCMPQP-HKUYNNGSSA-N 0 0 626.386 7.459 50 5 KKBARN COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccc(N4CCOCC4)c([N+](=O)[O-])c2)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000097971204 553961337 /nfs/dbraw/zinc/96/13/37/553961337.db2.gz PNLLOSCXBMKJBK-IJBFMVJYSA-N 0 0 582.657 5.885 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 ZINC000097971202 553961341 /nfs/dbraw/zinc/96/13/41/553961341.db2.gz UVMLGXOHJPBVFH-UITCBPOKSA-N 0 0 558.585 6.146 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 ZINC000097971216 553961384 /nfs/dbraw/zinc/96/13/84/553961384.db2.gz BKOYERJOPBZSCY-ZSHBASPPSA-N 0 0 534.663 5.991 50 5 KKBARN O=c1oc2ccc(Br)cc2cc1-c1cnc(N2N=C3/C(=C\c4ccc([N+](=O)[O-])cc4)CCC[C@@H]3[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000097971249 553962078 /nfs/dbraw/zinc/96/20/78/553962078.db2.gz IXVSSQSPYOQCNA-KFRHYKGYSA-N 0 0 684.528 8.296 50 5 KKBARN CCCC[C@H](CC)Cn1c(=O)c2ccc3c4c(Br)cc5c6c(ccc(c7c(Br)cc(c2c37)c1=O)c46)c(=O)n(C[C@@H](CC)CCCC)c5=O ZINC000097972208 553966433 /nfs/dbraw/zinc/96/64/33/553966433.db2.gz YGQFUAOYYKZQKI-VXKWHMMOSA-N 0 0 772.578 9.921 50 5 KKBARN CC(C)(C)[C@H]1Cc2c(nc3ccccc3c2C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)/C(=C\c2cccs2)C1 ZINC000097979675 553981348 /nfs/dbraw/zinc/98/13/48/553981348.db2.gz WLKDTOGASWHFIL-XWMMGPHDSA-N 0 0 555.656 7.149 50 5 KKBARN COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)[C@H]3c2ccc(OC)cc2)cc1 ZINC000097979958 553983872 /nfs/dbraw/zinc/98/38/72/553983872.db2.gz CDKATGCAQCFDAJ-GZTAVFCOSA-N 0 0 590.032 6.245 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000097980168 553985935 /nfs/dbraw/zinc/98/59/35/553985935.db2.gz RVJNPKVPCKOEAF-OXMMHQGISA-N 0 0 540.834 7.992 50 5 KKBARN Cc1ccc(C(=O)Nc2cc(N3CCCN(Cc4cccc(Cl)c4)C3=O)ccc2Cl)cc1[N+](=O)[O-] ZINC000034739662 553998768 /nfs/dbraw/zinc/99/87/68/553998768.db2.gz POEBRUOVWZSUCX-UHFFFAOYSA-N 0 0 513.381 6.295 50 5 KKBARN Cc1nn(-c2cccc(C(F)(F)F)c2)c2c1C(c1ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c1)c1c(C)nn(-c3cccc(C(F)(F)F)c3)c1O2 ZINC000097982473 554002820 /nfs/dbraw/zinc/00/28/20/554002820.db2.gz IARVZRJUIZWGRA-UHFFFAOYSA-N 0 0 721.683 10.366 50 5 KKBARN CCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000097983545 554009978 /nfs/dbraw/zinc/00/99/78/554009978.db2.gz DMGUHELCQUBQIA-POPUVSTASA-N 0 0 551.643 7.229 50 5 KKBARN O=[N+]([O-])c1ccc(-c2csc(N[P@](=O)(/C=C(/Cl)c3ccccc3)/C=C(\Cl)c3ccccc3)n2)cc1 ZINC000097983627 554010656 /nfs/dbraw/zinc/01/06/56/554010656.db2.gz ZYQGGQZCWKJUEZ-XRBXDRSNSA-N 0 0 542.384 8.883 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccc(Br)cc3)CCC[C@@H]2[C@@H]1c1ccc(Br)cc1 ZINC000097983852 554012364 /nfs/dbraw/zinc/01/23/64/554012364.db2.gz ZOESZJOOIKSZAE-AGOSLVPCSA-N 0 0 680.397 7.393 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccc4c(c3)OCO4)CCC[C@@H]2[C@H]1c1ccc2c(c1)OCO2 ZINC000097983838 554012387 /nfs/dbraw/zinc/01/23/87/554012387.db2.gz VXGNXCVRIIXHSM-WFZRYHFFSA-N 0 0 610.623 5.326 50 5 KKBARN O=C(COc1ccccc1F)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097984286 554015340 /nfs/dbraw/zinc/01/53/40/554015340.db2.gz WCWIJPQJVBGTJF-NSMNXUMOSA-N 0 0 530.512 5.844 50 5 KKBARN O=C1Oc2c3c4c(cc2[P@@](=Nc2ccc([N+](=O)[O-])cc2)(N2CCOCC2)N1c1ccc(Cl)c(Cl)c1)CCCN4CCC3 ZINC000097984320 554015790 /nfs/dbraw/zinc/01/57/90/554015790.db2.gz HQIASFGTDDPKDK-HUESYALOSA-N 0 0 628.453 6.940 50 5 KKBARN CCn1c2ccccc2c2cc([P@@](/C=C3/N(C)c4ccccc4C3(C)C)(=NC(=O)c3ccc([N+](=O)[O-])cc3)N3CCOCC3)ccc21 ZINC000097984627 554017446 /nfs/dbraw/zinc/01/74/46/554017446.db2.gz JSWDPUZYEKFLDI-DXMBPHHXSA-N 0 0 647.716 7.906 50 5 KKBARN CC[C@H](C)N(CC(=O)N(Cc1sccc1C)Cc1ccc(F)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000034846930 554021062 /nfs/dbraw/zinc/02/10/62/554021062.db2.gz CBZRFCDNRAZSQN-PBAKHKOTSA-N 0 0 523.630 5.973 50 5 KKBARN O=C1c2c(c(Br)c(Br)c(Br)c2Br)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000097994390 554031501 /nfs/dbraw/zinc/03/15/01/554031501.db2.gz AVSIRAVBEGUOSU-UHFFFAOYSA-N 0 0 583.812 5.445 50 5 KKBARN O=C(N[C@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000097995382 554034524 /nfs/dbraw/zinc/03/45/24/554034524.db2.gz AXAJNPVHJRIIRB-XOKUBGGDSA-N 0 0 538.644 6.147 50 5 KKBARN O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCNc1ccc([N+](=O)[O-])cn1)Nc1ccc(Cl)c(Cl)c1 ZINC000097995808 554037773 /nfs/dbraw/zinc/03/77/73/554037773.db2.gz XMMUCJLXQIXUTD-HXUWFJFHSA-N 0 0 593.880 5.393 50 5 KKBARN O=C(Nc1ccc(Oc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)cc1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 ZINC000097997094 554039431 /nfs/dbraw/zinc/03/94/31/554039431.db2.gz LHYUVXDTXXHTBN-UHFFFAOYSA-N 0 0 612.524 7.555 50 5 KKBARN CC(C)c1ccc(C2=NN(c3ccccc3)[C@@]3(SC(C(=O)c4ccccc4)=NN3c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000097999493 554043477 /nfs/dbraw/zinc/04/34/77/554043477.db2.gz KRVFBFVWRSWXIT-QNGWXLTQSA-N 0 0 623.738 8.551 50 5 KKBARN COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc6c(c5)CCC6)cc([N+](=O)[O-])c4)c(Cl)c3N2)cc1OC ZINC000097999612 554044745 /nfs/dbraw/zinc/04/47/45/554044745.db2.gz WFXYOFDUQQANJC-ZEQKJWHPSA-N 0 0 658.033 7.656 50 5 KKBARN Cc1oc2cc(OC(=O)C3CCC(CNC(=O)OCc4ccccc4)CC3)ccc2c(=O)c1-c1ccc([N+](=O)[O-])cc1 ZINC000098000365 554050425 /nfs/dbraw/zinc/05/04/25/554050425.db2.gz FUSAIACDDFQJTJ-UHFFFAOYSA-N 0 0 570.598 6.315 50 5 KKBARN O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000098003561 554055064 /nfs/dbraw/zinc/05/50/64/554055064.db2.gz GTQQFDKTGPNILA-UHFFFAOYSA-N 0 0 544.496 6.478 50 5 KKBARN COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccccc5)cc([N+](=O)[O-])c4)c(Br)c3n2)cc1 ZINC000098006779 554062036 /nfs/dbraw/zinc/06/20/36/554062036.db2.gz HFLAOTHTBVBUHD-UHFFFAOYSA-N 0 0 628.361 7.139 50 5 KKBARN COc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C(C)C)cc1 ZINC000035700027 554063694 /nfs/dbraw/zinc/06/36/94/554063694.db2.gz OTGRAQWPFZWITK-UHFFFAOYSA-N 0 0 527.581 5.254 50 5 KKBARN CCCN1C(=O)N[C@@H](c2cccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)C(C(=O)OCC(C)C)=C1C ZINC000035712167 554066825 /nfs/dbraw/zinc/06/68/25/554066825.db2.gz HYHFKMFCPPQSKA-QHCPKHFHSA-N 0 0 509.563 5.188 50 5 KKBARN Cc1ccc(S(=O)(=O)N2CC3=Cc4cc(I)cc(I)c4Oc4cc([N+](=O)[O-])cc2c43)cc1 ZINC000098008268 554067174 /nfs/dbraw/zinc/06/71/74/554067174.db2.gz ZIKJIYAPHPGCSO-UHFFFAOYSA-N 0 0 672.238 5.968 50 5 KKBARN O=C(c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1cccc(Cl)c1)N1CCC(Cc2ccccc2)CC1 ZINC000035727334 554068730 /nfs/dbraw/zinc/06/87/30/554068730.db2.gz CJZZNEWWIPYQNE-UHFFFAOYSA-N 0 0 500.986 6.196 50 5 KKBARN CC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000035767933 554071930 /nfs/dbraw/zinc/07/19/30/554071930.db2.gz OEAQANWMIGVCHJ-VWLOTQADSA-N 0 0 512.031 5.582 50 5 KKBARN O=C(Nc1ccc(-n2nc(OCc3ccc(F)cc3)nc2-c2ccccc2F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000098009924 554072607 /nfs/dbraw/zinc/07/26/07/554072607.db2.gz IVGJCUXCAUCVRE-UHFFFAOYSA-N 0 0 527.487 5.952 50 5 KKBARN CCOCCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)n1 ZINC000035806495 554075702 /nfs/dbraw/zinc/07/57/02/554075702.db2.gz YXXGBTNIEOATCI-UHFFFAOYSA-N 0 0 521.961 5.472 50 5 KKBARN C[C@@H](NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)c1ccccc1 ZINC000035872577 554087074 /nfs/dbraw/zinc/08/70/74/554087074.db2.gz XVMHVVMWSVYNJP-DFHRPNOPSA-N 0 0 521.592 7.136 50 5 KKBARN CCN1CCN(C(=O)C[C@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2cccc(F)c2)CC1 ZINC000035872636 554087291 /nfs/dbraw/zinc/08/72/91/554087291.db2.gz SFWFDROSAZIOSL-SANMLTNESA-N 0 0 514.601 5.423 50 5 KKBARN CCN1CCN(C(=O)C[C@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccc(F)cc2)CC1 ZINC000035872586 554087361 /nfs/dbraw/zinc/08/73/61/554087361.db2.gz YIFHAJYIMWCRAX-SANMLTNESA-N 0 0 514.601 5.423 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCc1ccncc1 ZINC000035872668 554087673 /nfs/dbraw/zinc/08/76/73/554087673.db2.gz LKSCNDXBGMNHNN-SANMLTNESA-N 0 0 508.553 5.970 50 5 KKBARN CCCCCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872661 554087713 /nfs/dbraw/zinc/08/77/13/554087713.db2.gz WYTHJZRDQYJXFV-AREMUKBSSA-N 0 0 501.602 6.955 50 5 KKBARN CC[C@@H](C)c1nc2sc3c(c2c(N2CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)CC2)n1)CCCCC3 ZINC000035892418 554091174 /nfs/dbraw/zinc/09/11/74/554091174.db2.gz XZKARMIKJXLYJL-QGZVFWFLSA-N 0 0 507.660 5.653 50 5 KKBARN Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000098017743 554109963 /nfs/dbraw/zinc/10/99/63/554109963.db2.gz XEAAAEWJKXVSPZ-UHFFFAOYSA-N 0 0 540.664 6.063 50 5 KKBARN CCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000098019672 554113792 /nfs/dbraw/zinc/11/37/92/554113792.db2.gz FJDCIDUAPHJMJM-VWLOTQADSA-N 0 0 548.086 5.193 50 5 KKBARN Cc1ccccc1[C@@H]1c2ccsc2CCN1C(=O)CN(Cc1ccco1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000098019764 554114459 /nfs/dbraw/zinc/11/44/59/554114459.db2.gz KMJYOODIQSXTHA-MUUNZHRXSA-N 0 0 529.618 5.683 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCc1cccc(C(F)(F)F)c1 ZINC000098021374 554118392 /nfs/dbraw/zinc/11/83/92/554118392.db2.gz ZRNLLXUMJIMSSJ-MHZLTWQESA-N 0 0 575.562 7.594 50 5 KKBARN CCOC(=O)[C@@H]1CCCN(C(=O)C[C@@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccc(F)cc2)C1 ZINC000098021484 554118966 /nfs/dbraw/zinc/11/89/66/554118966.db2.gz FZFWFVXVVUMXAM-SHQCIBLASA-N 0 0 557.622 6.061 50 5 KKBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000098021531 554119197 /nfs/dbraw/zinc/11/91/97/554119197.db2.gz LTOXXRJKCVOXBK-UHFFFAOYSA-N 0 0 572.463 5.676 50 5 KKBARN C[C@@H](CCc1ccccc1)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000098022839 554119509 /nfs/dbraw/zinc/11/95/09/554119509.db2.gz KSGHRRVXMADZOO-NGQVCNFZSA-N 0 0 549.646 7.396 50 5 KKBARN O=C(C1=C2C(O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000036006806 554131664 /nfs/dbraw/zinc/13/16/64/554131664.db2.gz FIYSBLSOTYOTCA-PUHABZHSSA-N 0 0 515.525 5.146 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccccc6Cl)o5)nc34)c21 ZINC000098046134 554136146 /nfs/dbraw/zinc/13/61/46/554136146.db2.gz CMFVXTNJYPOHED-UHFFFAOYSA-N 0 0 515.904 6.707 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(Cl)cc6C)o5)nc34)c21 ZINC000098046174 554136416 /nfs/dbraw/zinc/13/64/16/554136416.db2.gz XQSNPSDGGLVKND-UHFFFAOYSA-N 0 0 529.931 7.015 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc([C@H]5CCCN(S(=O)(=O)c6ccc(Cl)cc6)C5)nc34)c21 ZINC000098046163 554136460 /nfs/dbraw/zinc/13/64/60/554136460.db2.gz IJZBKXXFQISSDQ-ZDUSSCGKSA-N 0 0 567.018 5.436 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6c(F)c(F)cc(F)c6F)cc5)nc34)c21 ZINC000098046169 554136466 /nfs/dbraw/zinc/13/64/66/554136466.db2.gz QPHBKNPCHAZQON-UHFFFAOYSA-N 0 0 545.468 6.936 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(C5CCN(S(=O)(=O)c6ccc(Cl)cc6)CC5)nc34)c21 ZINC000098046178 554136474 /nfs/dbraw/zinc/13/64/74/554136474.db2.gz DBRPJOFWBMYSBO-UHFFFAOYSA-N 0 0 549.028 5.355 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6cccc(Cl)c6Cl)o5)nc34)c21 ZINC000098046190 554136744 /nfs/dbraw/zinc/13/67/44/554136744.db2.gz OPCAPEQGCPWFBB-UHFFFAOYSA-N 0 0 550.349 7.360 50 5 KKBARN COc1ccc(Br)cc1[C@H]1[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(C)c(Cl)c1 ZINC000098049882 554169709 /nfs/dbraw/zinc/16/97/09/554169709.db2.gz KOUNAHGNXJFINO-VXKWHMMOSA-N 0 0 570.783 5.080 50 5 KKBARN CCOc1ccc([C@@H]2[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000098049929 554170402 /nfs/dbraw/zinc/17/04/02/554170402.db2.gz YYMWWJMYHPCEGX-YADHBBJMSA-N 0 0 526.332 5.053 50 5 KKBARN COc1ccc(Br)cc1[C@H]1[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cccc(Cl)c1C ZINC000098049992 554170811 /nfs/dbraw/zinc/17/08/11/554170811.db2.gz KNZABRBTVXEQDG-VXKWHMMOSA-N 0 0 570.783 5.080 50 5 KKBARN COc1ccc(Br)cc1[C@@H]1[C@@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Br)c(C)c1 ZINC000098050033 554171307 /nfs/dbraw/zinc/17/13/07/554171307.db2.gz CIKCSRCSDVAMRD-FGZHOGPDSA-N 0 0 615.234 5.190 50 5 KKBARN COc1ccc(Br)cc1[C@H]1[C@@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Br)c(C)c1 ZINC000098050034 554171320 /nfs/dbraw/zinc/17/13/20/554171320.db2.gz CIKCSRCSDVAMRD-FCHUYYIVSA-N 0 0 615.234 5.190 50 5 KKBARN COc1ccc(Br)cc1[C@H]1[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Cl)cc1C ZINC000098050076 554171803 /nfs/dbraw/zinc/17/18/03/554171803.db2.gz FRHOXTYGBAFIBA-VXKWHMMOSA-N 0 0 570.783 5.080 50 5 KKBARN C[C@@H]1C[C@@H](N(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c2ccccc2)c2ccccc2N1C(=O)Cc1ccccc1 ZINC000098050197 554172873 /nfs/dbraw/zinc/17/28/73/554172873.db2.gz IIIBMFAXUHDFLR-LYZGTLIUSA-N 0 0 596.108 8.219 50 5 KKBARN Cc1cc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c(C)c2)ccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100009829 554180653 /nfs/dbraw/zinc/18/06/53/554180653.db2.gz AJJPENRHJFFDGY-UHFFFAOYSA-N 0 0 600.500 6.108 50 5 KKBARN CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000100013130 554181001 /nfs/dbraw/zinc/18/10/01/554181001.db2.gz BMGQWWVMWDBQGC-IIFHNQTCSA-N 0 0 570.649 5.907 50 5 fda KKBARN O=[N+]([O-])c1ccc(-c2[nH]c(-c3cccc(-c4nc(-c5ccccc5)c(-c5ccc([N+](=O)[O-])cc5)[nH]4)c3)nc2-c2ccccc2)cc1 ZINC000100024165 554183020 /nfs/dbraw/zinc/18/30/20/554183020.db2.gz VRQKUZPQOOOJQV-UHFFFAOYSA-N 0 0 604.626 8.951 50 5 KKBARN Cc1cc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)ccc1NC(=O)c1cc2ccccc2o1 ZINC000100024659 554183314 /nfs/dbraw/zinc/18/33/14/554183314.db2.gz KDELCJWXVSBKCF-UHFFFAOYSA-N 0 0 540.557 6.289 50 5 KKBARN CCCc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3)C[C@H]2C)cc1 ZINC000100112668 554222171 /nfs/dbraw/zinc/22/21/71/554222171.db2.gz OIAHKRFFTUUJSB-PDYDUYQGSA-N 0 0 559.666 7.774 50 5 KKBARN CCCCOc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NCCc2c(C)[nH]c3ccccc32)cc1 ZINC000100116950 554223816 /nfs/dbraw/zinc/22/38/16/554223816.db2.gz HDXUQCFMNSMOLE-BRPDVVIDSA-N 0 0 540.620 5.693 50 5 KKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000036372933 554224694 /nfs/dbraw/zinc/22/46/94/554224694.db2.gz AMHLHGDZHMQRIQ-AZGAKELHSA-N 0 0 500.352 6.753 50 5 KKBARN C[C@@H]1C[C@H](N(C(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000100131350 554225862 /nfs/dbraw/zinc/22/58/62/554225862.db2.gz NHSJVHMTUNJUEZ-WRHNGFHOSA-N 0 0 605.434 7.637 50 5 KKBARN CCOc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(C)cc2C)c([N+](=O)[O-])c1 ZINC000100135116 554226287 /nfs/dbraw/zinc/22/62/87/554226287.db2.gz DBVGYHOREQEZAF-UHFFFAOYSA-N 0 0 533.610 5.501 50 5 KKBARN Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(Br)cc3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000100157258 554233156 /nfs/dbraw/zinc/23/31/56/554233156.db2.gz LFOYCWSVGHYJCC-MHWRWJLKSA-N 0 0 530.356 5.323 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000100198058 554246180 /nfs/dbraw/zinc/24/61/80/554246180.db2.gz OPIMHWFSNWGFGD-PRLWALMFSA-N 0 0 587.654 5.099 50 5 KKBARN Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(COc4c(C)cccc4Cl)o3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000100202360 554247230 /nfs/dbraw/zinc/24/72/30/554247230.db2.gz MOWSNXIQAJCAJF-XDHOZWIPSA-N 0 0 596.017 6.695 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100221363 554251805 /nfs/dbraw/zinc/25/18/05/554251805.db2.gz BRVCJWWDYCPWBG-AOXVDABRSA-N 0 0 559.132 5.776 50 5 KKBARN CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000100231737 554257341 /nfs/dbraw/zinc/25/73/41/554257341.db2.gz MPLQMJMHIQJOBQ-ZVHZXABRSA-N 0 0 551.552 5.387 50 5 KKBARN CCOc1ccc(N2C(=O)/C(=C\c3cc(Br)cs3)S(=O)(=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000100242009 554260712 /nfs/dbraw/zinc/26/07/12/554260712.db2.gz MNUJOJTYJMCWOF-PZDOZLBDSA-N 0 0 549.424 5.319 50 5 KKBARN C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)OC)c(CCC(=O)OC)c4C)c(C)c3C=C ZINC000100288512 554281541 /nfs/dbraw/zinc/28/15/41/554281541.db2.gz XNCGCBXDDMJCKW-UHFFFAOYSA-N 0 0 590.724 7.601 50 5 KKBARN O=C(c1ccc(Cl)cc1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000040487496 554287405 /nfs/dbraw/zinc/28/74/05/554287405.db2.gz LJIUBPVRISHRAV-KUGBTKRJSA-N 0 0 516.941 6.593 50 5 KKBARN O=C(NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1cccc2c(Br)cccc12 ZINC000100307072 554295469 /nfs/dbraw/zinc/29/54/69/554295469.db2.gz ZGPAHLAXSAZJEG-UHFFFAOYSA-N 0 0 567.387 5.366 50 5 KKBARN CC(C)[C@@H]1Cc2c(sc3c2c2nnc(SCc4ccc5c(c4)OCO5)n2c2nnc(SCc4ccc5c(c4)OCO5)n23)CO1 ZINC000044459991 554302099 /nfs/dbraw/zinc/30/20/99/554302099.db2.gz NYPISHFWNHEWMJ-NRFANRHFSA-N 0 0 646.776 6.126 50 5 KKBARN CSCC[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1nc(-c2ccc(Cl)s2)cs1 ZINC000044670685 554302412 /nfs/dbraw/zinc/30/24/12/554302412.db2.gz HRELTWISDRPGBX-CYBMUJFWSA-N 0 0 531.468 5.577 50 5 KKBARN CCOc1ccccc1Cn1c(SCc2cccc([N+](=O)[O-])c2)nc2c3cccnc3sc2c1=O ZINC000045924036 554315690 /nfs/dbraw/zinc/31/56/90/554315690.db2.gz KQMWEXUUJPROLS-UHFFFAOYSA-N 0 0 504.593 5.654 50 5 KKBARN Cc1c(C(=O)Nc2cc(Oc3ccc(I)cc3)cc([N+](=O)[O-])c2)c(-c2ccccc2)nn1-c1ccccc1 ZINC000100337002 554320354 /nfs/dbraw/zinc/32/03/54/554320354.db2.gz YWBCVMZQQZBFMU-UHFFFAOYSA-N 0 0 616.415 7.405 50 5 KKBARN CCOc1ccc(-n2c3nc(SCC(=O)NCc4ccccc4)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000050861844 554328098 /nfs/dbraw/zinc/32/80/98/554328098.db2.gz OCBQHQNFHCLJLM-UHFFFAOYSA-N 0 0 557.726 6.425 50 5 KKBARN CCOc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccc(OCC)cc3)c3nc4ccccc4n32)cc1 ZINC000050861849 554328136 /nfs/dbraw/zinc/32/81/36/554328136.db2.gz VIKKEWHDXXNJPE-UHFFFAOYSA-N 0 0 587.752 7.146 50 5 KKBARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C2=O)cc1 ZINC000100342963 554328294 /nfs/dbraw/zinc/32/82/94/554328294.db2.gz CFTPSBBJIHMGSI-RGVLZGJSSA-N 0 0 542.367 5.601 50 5 KKBARN COc1cccc(-n2c3nc(SCC(=O)c4cc5ccccc5oc4=O)n4c5ccccc5nc4c3sc2=S)c1 ZINC000050861876 554328334 /nfs/dbraw/zinc/32/83/34/554328334.db2.gz JSDYZAHZZLCBTI-UHFFFAOYSA-N 0 0 582.688 6.707 50 5 KKBARN CCOC(=O)c1ccc(-n2c(=S)sc3c4nc5ccccc5n4c(SCC(=O)N4CCCC4)nc32)cc1 ZINC000050861859 554328339 /nfs/dbraw/zinc/32/83/39/554328339.db2.gz JWKBEEFRHZDICM-UHFFFAOYSA-N 0 0 549.703 5.509 50 5 KKBARN CCOC(=O)c1ccc(-n2c3nc(SCC(=O)NCc4ccccc4)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000050861858 554328348 /nfs/dbraw/zinc/32/83/48/554328348.db2.gz GKRLOFJBDBBRCW-UHFFFAOYSA-N 0 0 585.736 6.203 50 5 KKBARN O=[N+]([O-])c1ccc2c(c1)nc(SCc1cc([N+](=O)[O-])cc3c1OCOC3)n2-c1cccc(C(F)(F)F)c1 ZINC000051103596 554329056 /nfs/dbraw/zinc/32/90/56/554329056.db2.gz MYLFLCOURGKBQT-UHFFFAOYSA-N 0 0 532.456 6.020 50 5 KKBARN O=C(COC(=O)c1cccc(-c2cccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000100354290 554333603 /nfs/dbraw/zinc/33/36/03/554333603.db2.gz IZJSKIBMZIUMRN-UHFFFAOYSA-N 0 0 568.494 5.249 50 5 KKBARN O=C(Oc1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c(Cl)c1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000100356223 554336767 /nfs/dbraw/zinc/33/67/67/554336767.db2.gz KXEQLOUHCSSHNK-UHFFFAOYSA-N 0 0 600.559 6.120 50 5 KKBARN COc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000053319431 554337885 /nfs/dbraw/zinc/33/78/85/554337885.db2.gz AHHQFPRHVQDPTB-NDEPHWFRSA-N 0 0 556.586 6.288 50 5 KKBARN O=C1S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000100361712 554345594 /nfs/dbraw/zinc/34/55/94/554345594.db2.gz HCLOYSNQKJWACV-WSDLNYQXSA-N 0 0 559.825 6.826 50 5 KKBARN O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)c2)CC1 ZINC000100365123 554351139 /nfs/dbraw/zinc/35/11/39/554351139.db2.gz ICGICDUYODCYFK-UHFFFAOYSA-N 0 0 555.978 5.170 50 5 KKBARN Cc1ccc(-c2nn(-c3cc(N4CCN(C(=O)c5cccs5)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1 ZINC000100370702 554356090 /nfs/dbraw/zinc/35/60/90/554356090.db2.gz MDJPDSBHRHOTCZ-UHFFFAOYSA-N 0 0 551.628 5.293 50 5 KKBARN CC(C)Oc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1 ZINC000100374708 554359266 /nfs/dbraw/zinc/35/92/66/554359266.db2.gz XKNJUEPROJHYJR-MGIIHASJSA-N 0 0 546.712 6.361 50 5 KKBARN COc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccc(OC(=O)c5ccc([N+](=O)[O-])cc5)cc4)CC3=O)cc2)cc1 ZINC000100397974 554371733 /nfs/dbraw/zinc/37/17/33/554371733.db2.gz PUDKMHCGCZVGKQ-HSZRJFAPSA-N 0 0 610.575 5.394 50 5 KKBARN CC(=O)Sc1ccc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccc(SC(C)=O)cc4)c4ccc(cc5ccc2n5)[nH]4)n3)cc1 ZINC000100427412 554389825 /nfs/dbraw/zinc/38/98/25/554389825.db2.gz JSKJFJJAGCDRPM-UHFFFAOYSA-N 0 0 610.764 9.481 50 5 KKBARN O=c1c2ccccc2nc(/C=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000100477923 554401132 /nfs/dbraw/zinc/40/11/32/554401132.db2.gz KQYANVBNSOXFDC-LZYBPNLTSA-N 0 0 544.394 7.350 50 5 KKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cs3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000100477884 554401163 /nfs/dbraw/zinc/40/11/63/554401163.db2.gz OELNXZVKXHKYJA-GDLZYMKVSA-N 0 0 603.726 5.712 50 5 KKBARN O=C(Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Br)cc1)c1ccc(Br)cc1 ZINC000059514589 554401566 /nfs/dbraw/zinc/40/15/66/554401566.db2.gz YKEXHUFHQWJJTI-UHFFFAOYSA-N 0 0 519.149 5.624 50 5 KKBARN COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(Br)cc3)cc21 ZINC000059524407 554405655 /nfs/dbraw/zinc/40/56/55/554405655.db2.gz LPHLTDMAAKRXOO-UHFFFAOYSA-N 0 0 573.377 5.234 50 5 KKBARN Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)cc1[N+](=O)[O-] ZINC000100540123 554412815 /nfs/dbraw/zinc/41/28/15/554412815.db2.gz UFSWFBQNTPCJNX-UHFFFAOYSA-N 0 0 531.706 6.288 50 5 KKBARN COc1ccc(NC(=O)COc2ccc3c(c2)oc(C(F)(F)F)c(-c2ccc(OC)c(OC)c2)c3=O)c([N+](=O)[O-])c1 ZINC000059616825 554412959 /nfs/dbraw/zinc/41/29/59/554412959.db2.gz YESZUDLBKKZSPS-UHFFFAOYSA-N 0 0 574.464 5.430 50 5 KKBARN O=C(c1cccc(-c2cc3ccccc3oc2=O)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000059617026 554413350 /nfs/dbraw/zinc/41/33/50/554413350.db2.gz HPFDBRQEZHPSSR-UHFFFAOYSA-N 0 0 538.604 5.321 50 5 KKBARN O=C(Nc1cc(Sc2ccccc2)cc([N+](=O)[O-])c1)c1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000100542838 554413406 /nfs/dbraw/zinc/41/34/06/554413406.db2.gz JEDSFOMILDUCRL-UHFFFAOYSA-N 0 0 532.490 6.607 50 5 KKBARN O=c1c2cc(Nc3ccccc3)c3c(=O)n(-c4ccccc4)c(=O)c4cc(Nc5ccccc5)c(c(=O)n1-c1ccccc1)c2c43 ZINC000100558256 554417293 /nfs/dbraw/zinc/41/72/93/554417293.db2.gz DHCHNLDAEGYMJT-UHFFFAOYSA-N 0 0 600.634 6.531 50 5 KKBARN O=C(Nc1cc(Cl)cc(Cl)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000100563284 554418873 /nfs/dbraw/zinc/41/88/73/554418873.db2.gz BIZYDVOZMJPGIB-UKWGHVSLSA-N 0 0 535.181 6.074 50 5 KKBARN COc1ccccc1NC(=O)c1c(C)c(-c2ccccc2)sc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000100565545 554419771 /nfs/dbraw/zinc/41/97/71/554419771.db2.gz PYYKXKNGLSUZDN-UHFFFAOYSA-N 0 0 521.982 6.798 50 5 KKBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(Cl)ccc1Br ZINC000100567517 554420576 /nfs/dbraw/zinc/42/05/76/554420576.db2.gz CAJCVYGUCQQRSE-JMIUGGIZSA-N 0 0 565.207 6.082 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cc1C ZINC000100569513 554421356 /nfs/dbraw/zinc/42/13/56/554421356.db2.gz OXKNHBBEXIXDCE-MTJSOVHGSA-N 0 0 544.789 5.737 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1Br ZINC000100569497 554421372 /nfs/dbraw/zinc/42/13/72/554421372.db2.gz RFQUPSVJJXHIPX-NDENLUEZSA-N 0 0 575.213 5.538 50 5 KKBARN COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Br)cc3s2)c([N+](=O)[O-])c1 ZINC000059768550 554428575 /nfs/dbraw/zinc/42/85/75/554428575.db2.gz VAOWUWHUTXGSBM-UHFFFAOYSA-N 0 0 573.450 5.959 50 5 KKBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl ZINC000059778524 554429314 /nfs/dbraw/zinc/42/93/14/554429314.db2.gz PWVPCJWXISUMQO-ZDUSSCGKSA-N 0 0 537.429 5.043 50 5 KKBARN O=C(Nc1ccccc1[N+](=O)[O-])c1c2ccccc2ncc1-c1cnc2ccccc2c1C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000059824479 554431816 /nfs/dbraw/zinc/43/18/16/554431816.db2.gz VQWHFXNALWDPSV-UHFFFAOYSA-N 0 0 584.548 6.771 50 5 KKBARN COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000100640543 554435998 /nfs/dbraw/zinc/43/59/98/554435998.db2.gz UYLSEPLMPOXJFY-UHFFFAOYSA-N 0 0 528.926 5.125 50 5 KKBARN COc1ccc([C@H]2CC(c3ccc4c(=O)n5c6ccccc6nc5c5cccc3c54)=NN2c2ccc3ccccc3c2)cc1 ZINC000100654399 554437333 /nfs/dbraw/zinc/43/73/33/554437333.db2.gz NRJWLWMYNPVLGP-PGUFJCEWSA-N 0 0 570.652 8.109 50 5 KKBARN CCCCc1ccc(-c2nc3ccccc3c(Nc3cc(Oc4ccc(F)cc4F)cc([N+](=O)[O-])c3)n2)cc1 ZINC000100651876 554437397 /nfs/dbraw/zinc/43/73/97/554437397.db2.gz UFAJGZFIMIDHOD-UHFFFAOYSA-N 0 0 526.543 8.362 50 5 KKBARN COc1cc(-c2nc3ccccc3c(Nc3cc(Sc4ccc(F)cc4)cc([N+](=O)[O-])c3)n2)cc(OC)c1OC ZINC000100664346 554439635 /nfs/dbraw/zinc/43/96/35/554439635.db2.gz PRQXNESHKRLKKG-UHFFFAOYSA-N 0 0 558.591 7.265 50 5 KKBARN CC1=C(C(=O)OCC(C)C)C(c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C(C(=O)OCC(C)C)=C(C)N1 ZINC000100738159 554461874 /nfs/dbraw/zinc/46/18/74/554461874.db2.gz CGWQGGJIZDWRRE-UHFFFAOYSA-N 0 0 572.662 6.081 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000100746074 554464431 /nfs/dbraw/zinc/46/44/31/554464431.db2.gz AQNHUPUJBBPFMH-MFCBUNOESA-N 0 0 592.073 5.743 50 5 KKBARN CCOC(=O)c1c(NC(=O)/C=C\c2cccc(Oc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)sc2c1CCCC2 ZINC000100782712 554472530 /nfs/dbraw/zinc/47/25/30/554472530.db2.gz SEUNMLVUNCBRKA-KHPPLWFESA-N 0 0 537.550 6.064 50 5 KKBARN Cc1c(C(=O)NCc2nnc(SCc3ccc(Br)cc3)n2-c2ccc(F)cc2)cccc1[N+](=O)[O-] ZINC000100816770 554476767 /nfs/dbraw/zinc/47/67/67/554476767.db2.gz MFOWLSUFBQPJJV-UHFFFAOYSA-N 0 0 556.417 5.608 50 5 KKBARN CCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc23)sc2c1CCC2 ZINC000100820168 554479348 /nfs/dbraw/zinc/47/93/48/554479348.db2.gz NXKVSWSFHOPSQL-UHFFFAOYSA-N 0 0 592.699 5.437 50 5 KKBARN Cc1nn(-c2ccccc2)c(OC(=O)COc2ccc(Cl)cc2Cl)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000100824124 554481767 /nfs/dbraw/zinc/48/17/67/554481767.db2.gz NCNCENHNJUPMEK-UHFFFAOYSA-N 0 0 562.387 5.213 50 5 KKBARN O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NN(C(=S)Nc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000100838542 554486263 /nfs/dbraw/zinc/48/62/63/554486263.db2.gz RUANDARYORJCAJ-HHHXNRCGSA-N 0 0 580.069 7.717 50 5 KKBARN O=C(NC(=S)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000100843283 554490324 /nfs/dbraw/zinc/49/03/24/554490324.db2.gz DJWBQTLWVMFVNO-UHFFFAOYSA-N 0 0 532.628 6.852 50 5 KKBARN COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000100849225 554492111 /nfs/dbraw/zinc/49/21/11/554492111.db2.gz ZMIHIEGLVVBBGF-CLWMVSBGSA-N 0 0 571.589 5.460 50 5 KKBARN CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 ZINC000066157591 554529405 /nfs/dbraw/zinc/52/94/05/554529405.db2.gz QTAHMRXRMVHHTC-UHFFFAOYSA-N 0 0 527.002 5.459 50 5 KKBARN O=c1/c(=C\c2c3ccccc3cc3ccccc32)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000100954059 554538307 /nfs/dbraw/zinc/53/83/07/554538307.db2.gz VGQQPUVZNWSLKA-DUCIMOQJSA-N 0 0 565.654 6.533 50 5 KKBARN COc1cc(N/C=C(\N)c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)c(OC)cc1Cl ZINC000100958412 554541394 /nfs/dbraw/zinc/54/13/94/554541394.db2.gz BEICZMGCUWDXOW-UNOMPAQXSA-N 0 0 505.983 6.110 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1ccc2ccccc2c1 ZINC000100975022 554546467 /nfs/dbraw/zinc/54/64/67/554546467.db2.gz PGAYZKOBUHPNHL-DHZHZOJOSA-N 0 0 535.297 5.815 50 5 KKBARN Cc1c(C(c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C ZINC000101018233 554561151 /nfs/dbraw/zinc/56/11/51/554561151.db2.gz MVSIUYLACGRNTI-UHFFFAOYSA-N 0 0 575.625 5.631 50 5 KKBARN CC(=O)N1N=C(c2cccc(Br)c2)O[C@H]1c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000101100371 554587427 /nfs/dbraw/zinc/58/74/27/554587427.db2.gz NCFWCBKBJPUKCC-QFIPXVFZSA-N 0 0 527.287 5.297 50 5 KKBARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1[N+](=O)[O-] ZINC000101129637 554648653 /nfs/dbraw/zinc/64/86/53/554648653.db2.gz VRFCZMBYBZTJOT-YZSQISJMSA-N 0 0 578.654 5.433 50 5 KKBARN Cc1csc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2cccc(C(F)(F)F)c2)n1 ZINC000101139963 554652466 /nfs/dbraw/zinc/65/24/66/554652466.db2.gz NSDRIWLFZVOSSK-UHFFFAOYSA-N 0 0 519.530 5.962 50 5 KKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)F)cc1)Nc1ccc(Cl)cc1 ZINC000101140489 554652999 /nfs/dbraw/zinc/65/29/99/554652999.db2.gz NDGNTLGZKIFGPE-UHFFFAOYSA-N 0 0 530.940 6.433 50 5 KKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)F)cc1)Nc1cccc(Cl)c1 ZINC000101140483 554653006 /nfs/dbraw/zinc/65/30/06/554653006.db2.gz ATYOSRIEDQILII-UHFFFAOYSA-N 0 0 530.940 6.433 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000101157257 554659109 /nfs/dbraw/zinc/65/91/09/554659109.db2.gz PSQFWVFXXVDHGV-UUQNIDNHSA-N 0 0 541.563 5.451 50 5 KKBARN CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000101180449 554666883 /nfs/dbraw/zinc/66/68/83/554666883.db2.gz XQHVYYBQSRWDOI-UKTHLTGXSA-N 0 0 563.010 5.039 50 5 KKBARN COc1ccccc1-n1c2nc(SCc3cccc([N+](=O)[O-])c3)n(-c3ccccc3)c(=O)c2sc1=S ZINC000101180174 554666890 /nfs/dbraw/zinc/66/68/90/554666890.db2.gz XXBUIWOEGNVUBD-UHFFFAOYSA-N 0 0 534.644 6.176 50 5 KKBARN CCN(C(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21)c1cccc(C)c1 ZINC000101307908 554715546 /nfs/dbraw/zinc/71/55/46/554715546.db2.gz BRQNBQSACLPHGO-UHFFFAOYSA-N 0 0 558.620 5.324 50 5 KKBARN COc1cc2nc(SCC(=O)c3ccc(Br)cc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000101307879 554715549 /nfs/dbraw/zinc/71/55/49/554715549.db2.gz KXZBBKFRHDFNOC-UHFFFAOYSA-N 0 0 580.420 5.607 50 5 KKBARN COc1cc2nc(SCc3ccc([N+](=O)[O-])cc3)n3nc(CCn4c(C)nc5ccccc54)nc3c2cc1OC ZINC000101308266 554716348 /nfs/dbraw/zinc/71/63/48/554716348.db2.gz DQVORACENWSLBX-UHFFFAOYSA-N 0 0 555.620 5.396 50 5 KKBARN O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1cccc(C(F)(F)F)c1 ZINC000101337057 554734368 /nfs/dbraw/zinc/73/43/68/554734368.db2.gz LEDBOKOXPRJOOM-FQEVSTJZSA-N 0 0 532.862 5.263 50 5 KKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCC(=O)Nc1ccccc1C ZINC000101346900 554737342 /nfs/dbraw/zinc/73/73/42/554737342.db2.gz MDCWBANDSYQTJH-MYYYXRDXSA-N 0 0 547.589 5.556 50 5 KKBARN O=C1S/C(=C\c2cc(Br)ccc2OCc2ccccc2F)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000101346874 554737370 /nfs/dbraw/zinc/73/73/70/554737370.db2.gz FKHUEKPAIQNTBW-UUYOSTAYSA-N 0 0 543.370 6.312 50 5 KKBARN Cc1ccc(CSc2nnc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@H]3c3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000101349384 554737808 /nfs/dbraw/zinc/73/78/08/554737808.db2.gz CAQXGYYPPQNJMD-HSZRJFAPSA-N 0 0 556.625 6.212 50 5 KKBARN CCc1ccc(NC(=O)[C@@H](CC)Sc2nc3cc(OC)c(OC)cc3c3nc(-c4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000101421223 554767120 /nfs/dbraw/zinc/76/71/20/554767120.db2.gz GCEHMXRTTHYIOU-RUZDIDTESA-N 0 0 572.647 5.942 50 5 KKBARN CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)COc5ccc(Cl)cc5)CC4)n3c2)cc1 ZINC000101619929 554807988 /nfs/dbraw/zinc/80/79/88/554807988.db2.gz DFAXIZCOZHLYMH-UHFFFAOYSA-N 0 0 624.097 6.156 50 5 KKBARN CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)c5ccc(F)cc5)CC4)n3c2)cc1 ZINC000101619938 554808039 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CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1-c1ccc(F)cc1)CCCCC2 ZINC000150390242 571472530 /nfs/dbraw/zinc/47/25/30/571472530.db2.gz IWMQYWYQBOHEBY-UHFFFAOYSA-N 0 0 652.730 5.483 50 5 KKBARN O=[N+]([O-])c1ccc(CSc2nnc(CCc3nnc(SCc4ccc([N+](=O)[O-])cc4)n3-c3ccccc3)n2-c2ccccc2)cc1 ZINC000150390768 571472959 /nfs/dbraw/zinc/47/29/59/571472959.db2.gz LFZRLPOLBMFGMM-UHFFFAOYSA-N 0 0 650.746 7.034 50 5 KKBARN CCCN1C(=O)/C(=C\c2nc3ccc(I)cc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc21 ZINC000150402424 571478518 /nfs/dbraw/zinc/47/85/18/571478518.db2.gz CBSGROSIXDLEHM-ZHZULCJRSA-N 0 0 657.262 5.958 50 5 KKBARN COc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2ccc([N+](=O)[O-])cc2)c1OC ZINC000150407850 571480482 /nfs/dbraw/zinc/48/04/82/571480482.db2.gz QOIZPAIKWYNRCI-AREMUKBSSA-N 0 0 683.772 5.654 50 5 KKBARN O=C(Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3)c2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000150407810 571480488 /nfs/dbraw/zinc/48/04/88/571480488.db2.gz QTFPTQMJTVRZEM-UHFFFAOYSA-N 0 0 680.542 7.409 50 5 KKBARN COc1ccccc1-n1c(CNC(=O)c2cccc([N+](=O)[O-])c2C)nnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 ZINC000150408978 571481421 /nfs/dbraw/zinc/48/14/21/571481421.db2.gz OUFISBLEEMEOLI-HHHXNRCGSA-N 0 0 685.763 6.093 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)COc4ccccc4)n3-c3ccc([N+](=O)[O-])cc3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000150410149 571482579 /nfs/dbraw/zinc/48/25/79/571482579.db2.gz LWTCMKMBYOUULB-WJOKGBTCSA-N 0 0 695.733 5.488 50 5 KKBARN Cc1c(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2Cc2ccccc2)cccc1[N+](=O)[O-] ZINC000150410283 571482611 /nfs/dbraw/zinc/48/26/11/571482611.db2.gz GGMPBHBEGVVMIL-MUUNZHRXSA-N 0 0 669.764 6.144 50 5 KKBARN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)cc1 ZINC000150410294 571482686 /nfs/dbraw/zinc/48/26/86/571482686.db2.gz LEVVVJQFSINOOS-UHFFFAOYSA-N 0 0 700.663 7.487 50 5 KKBARN Cc1cccc(-n2c(CNC(=O)c3ccc([N+](=O)[O-])cc3)nnc2SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)c1C ZINC000150411019 571483414 /nfs/dbraw/zinc/48/34/14/571483414.db2.gz YVQQGHOTDPMEAL-NDEPHWFRSA-N 0 0 669.764 6.393 50 5 KKBARN Cc1cccc(-n2c(CNC(=O)c3ccc([N+](=O)[O-])cc3)nnc2SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)c1C ZINC000150411024 571483423 /nfs/dbraw/zinc/48/34/23/571483423.db2.gz YVQQGHOTDPMEAL-MUUNZHRXSA-N 0 0 669.764 6.393 50 5 KKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2cc(C)ccc2C)cc1 ZINC000150411059 571483526 /nfs/dbraw/zinc/48/35/26/571483526.db2.gz LHLTZOGWFMRBQP-LJAQVGFWSA-N 0 0 681.800 6.262 50 5 KKBARN CCOc1ccc(-n2c(CNC(=O)c3ccc([N+](=O)[O-])cc3)nnc2SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)cc1 ZINC000150411296 571483644 /nfs/dbraw/zinc/48/36/44/571483644.db2.gz URRFWYCIRZKNRK-MUUNZHRXSA-N 0 0 685.763 6.175 50 5 KKBARN Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2ccccc2)cc1 ZINC000150411327 571483739 /nfs/dbraw/zinc/48/37/39/571483739.db2.gz YZFZIZIIHKYGNX-MUUNZHRXSA-N 0 0 651.774 6.254 50 5 KKBARN Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)cc1 ZINC000150411585 571483904 /nfs/dbraw/zinc/48/39/04/571483904.db2.gz GLAUZBBRWOOLGV-NDEPHWFRSA-N 0 0 651.774 6.005 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2cn(Cc3ccccc3)c3ccccc23)n1-c1ccc([N+](=O)[O-])cc1 ZINC000150411663 571483981 /nfs/dbraw/zinc/48/39/81/571483981.db2.gz NJDRTAXKNHAKNM-LICLKQGHSA-N 0 0 624.438 7.072 50 5 KKBARN COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000150413907 571484965 /nfs/dbraw/zinc/48/49/65/571484965.db2.gz PTJSQLMMPYEKSG-AMQCUNCASA-N 0 0 636.129 6.468 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccccc12)c1cccc(Oc2ccccc2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000150415516 571485559 /nfs/dbraw/zinc/48/55/59/571485559.db2.gz RJNQRZQXEZIVMF-DIPNUNPCSA-N 0 0 636.752 8.261 50 5 KKBARN O=C(C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)SC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccccc12)c1ccccc1 ZINC000150417515 571486304 /nfs/dbraw/zinc/48/63/04/571486304.db2.gz FSRNHVNMLJWPJM-UMSFTDKQSA-N 0 0 654.600 9.500 50 5 KKBARN CC[C@]1(C)Cc2c(sc3c2c2nnc(SCC(=O)c4ccc(Br)cc4)n2c2nnc(SCC(=O)c4ccc(Br)cc4)n23)CO1 ZINC000150424762 571489344 /nfs/dbraw/zinc/48/93/44/571489344.db2.gz MWLJCRPTQSFOGZ-SSEXGKCCSA-N 0 0 772.570 7.703 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3cc(OC)cc(OC)c3)n1-c1ccc([N+](=O)[O-])cc1)CCCCC2 ZINC000150424900 571489522 /nfs/dbraw/zinc/48/95/22/571489522.db2.gz VMUODTJRSZPWTH-UHFFFAOYSA-N 0 0 694.792 5.361 50 5 KKBARN COc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150427368 571491527 /nfs/dbraw/zinc/49/15/27/571491527.db2.gz WOXRFKZVLSDKHG-MHZLTWQESA-N 0 0 671.736 5.785 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N(C)C(c1ccccc1F)=N2 ZINC000150430710 571493247 /nfs/dbraw/zinc/49/32/47/571493247.db2.gz AKCPVJHQPOMSSK-RWYGWLOXSA-N 0 0 638.438 6.335 50 5 KKBARN COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN32)cc1Br ZINC000150430754 571493311 /nfs/dbraw/zinc/49/33/11/571493311.db2.gz KHLJOYIAPCVLOW-GGKJBDKJSA-N 0 0 650.485 6.348 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2ccc(Cl)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)C ZINC000150432022 571493785 /nfs/dbraw/zinc/49/37/85/571493785.db2.gz BEZFYBZNYNYLQK-UHFFFAOYSA-N 0 0 666.078 6.418 50 5 KKBARN O=C(N[C@@H](Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1 ZINC000150434271 571494897 /nfs/dbraw/zinc/49/48/97/571494897.db2.gz SEMWOBJJHRLULC-MHZLTWQESA-N 0 0 622.509 7.628 50 5 KKBARN COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)c(OCc6ccc([N+](=O)[O-])cc6)c(Br)c5)c(=O)n42)c2ccccc2CC3)c1 ZINC000150436904 571496355 /nfs/dbraw/zinc/49/63/55/571496355.db2.gz DHHIACLQAYFGJC-XDYZZPCYSA-N 0 0 759.476 7.340 50 5 KKBARN CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(CN4CCN(S(=O)(=O)c5cc([N+](=O)[O-])ccc5Cl)CC4)n3c2)cc1 ZINC000150439348 571497171 /nfs/dbraw/zinc/49/71/71/571497171.db2.gz PUTGFNVABPODGR-UHFFFAOYSA-N 0 0 630.126 5.939 50 5 KKBARN O=c1c2ccccc2nc(SCc2cccc([N+](=O)[O-])c2)n1CCCn1c(=O)c2ccccc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000150442313 571499008 /nfs/dbraw/zinc/49/90/08/571499008.db2.gz KFUAGJJQWOEJRY-UHFFFAOYSA-N 0 0 666.741 6.598 50 5 KKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4cc(Br)ccc4OCC(=O)OC(C)C)cs3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000150444985 571499995 /nfs/dbraw/zinc/49/99/95/571499995.db2.gz ZXICZNZKYLSAQY-MUUNZHRXSA-N 0 0 649.567 7.784 50 5 KKBARN O=C(COc1ccccc1)NCc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000150447568 571501503 /nfs/dbraw/zinc/50/15/03/571501503.db2.gz HGCAMEUNSVUWFY-MHZLTWQESA-N 0 0 671.736 5.541 50 5 KKBARN Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2-c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-] ZINC000150455233 571504322 /nfs/dbraw/zinc/50/43/22/571504322.db2.gz OWMJPJJIVINKOE-UHFFFAOYSA-N 0 0 639.443 6.470 50 5 KKBARN COc1cc([C@H]2c3c(C)nn(-c4ccc(C)cc4)c3N=C3C(Cl)=CC(Cl)=CN32)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000150464142 571507720 /nfs/dbraw/zinc/50/77/20/571507720.db2.gz PUDNKYVOESALKE-NDEPHWFRSA-N 0 0 652.516 6.825 50 5 KKBARN O=[N+]([O-])c1ccc(C2N(Cc3cn(-c4ccccc4)nc3-c3cccnc3)CCN2Cc2cn(-c3ccccc3)nc2-c2cccnc2)cc1 ZINC000150471819 571509666 /nfs/dbraw/zinc/50/96/66/571509666.db2.gz ILVWFKDAIRCCME-UHFFFAOYSA-N 0 0 659.754 7.107 50 5 KKBARN COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2CN2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c1 ZINC000150471624 571509708 /nfs/dbraw/zinc/50/97/08/571509708.db2.gz TUVPRSPFTDPXHI-UHFFFAOYSA-N 0 0 632.142 6.053 50 5 KKBARN O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000150479647 571511816 /nfs/dbraw/zinc/51/18/16/571511816.db2.gz OHAFTIWTFWEBAK-UQAREAAPSA-N 0 0 650.113 6.133 50 5 KKBARN COc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)cc1 ZINC000150479631 571511820 /nfs/dbraw/zinc/51/18/20/571511820.db2.gz USBKYXMUGIPJRB-UHFFFAOYSA-N 0 0 634.592 6.864 50 5 KKBARN COc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)cc(OC)c1OC ZINC000150484683 571515164 /nfs/dbraw/zinc/51/51/64/571515164.db2.gz QZOKCCQWDLRLBL-ZSWKDXAVSA-N 0 0 682.711 5.454 50 5 KKBARN O=C(Nc1cccc(S[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000150484952 571515417 /nfs/dbraw/zinc/51/54/17/571515417.db2.gz AAQQQTOZXXZUKP-WAWVYTBHSA-N 0 0 637.630 5.337 50 5 KKBARN Cc1ccccc1Cn1c2ccccc2c2nnc(SCCCC(=O)N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)[C@@H](C)C3)nc21 ZINC000150512698 571520019 /nfs/dbraw/zinc/52/00/19/571520019.db2.gz UMPPDJLPZYPDLR-QFIPXVFZSA-N 0 0 658.184 6.143 50 5 KKBARN CCCCCCc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccc(F)cc3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150522846 571520113 /nfs/dbraw/zinc/52/01/13/571520113.db2.gz VVXSITZPHHGTBI-XIFFEERXSA-N 0 0 637.781 8.444 50 5 KKBARN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=Cc1ccc(OC[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 ZINC000150554707 571520953 /nfs/dbraw/zinc/52/09/53/571520953.db2.gz OJUBLVLPQAQEAN-HSZRJFAPSA-N 0 0 673.594 7.437 50 5 KKBARN O=c1/c(=C\c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000150634700 571524265 /nfs/dbraw/zinc/52/42/65/571524265.db2.gz KSQULDNYTGSKQM-SOJUGJLBSA-N 0 0 868.447 6.923 50 5 KKBARN O=c1/c(=C\c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000150634702 571524344 /nfs/dbraw/zinc/52/43/44/571524344.db2.gz KSQULDNYTGSKQM-ZMTYCLHQSA-N 0 0 868.447 6.923 50 5 KKBARN O=C1S/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000150645097 571525000 /nfs/dbraw/zinc/52/50/00/571525000.db2.gz FAJOAQGMVNXDKX-NHDPSOOVSA-N 0 0 622.266 7.074 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000150646123 571525081 /nfs/dbraw/zinc/52/50/81/571525081.db2.gz TWYKXYROSADKOE-YVNNLAQVSA-N 0 0 624.296 7.488 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@H](Oc1ccccc1O[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl ZINC000150651292 571525492 /nfs/dbraw/zinc/52/54/92/571525492.db2.gz JQHWOJUIKDHTCJ-PMACEKPBSA-N 0 0 731.160 7.297 50 5 KKBARN CCCCOCCOc1cc2c(=O)c3nsnc3c(=O)c2c2c1ccc1ccc3c(OCCOCCCC)cc4c(=O)c5nsnc5c(=O)c4c3c12 ZINC000150662175 571527679 /nfs/dbraw/zinc/52/76/79/571527679.db2.gz HQKHIYZJBBHZKN-UHFFFAOYSA-N 0 0 736.828 6.169 50 5 KKBARN O=C(Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1ccc(Cl)cc1C(F)(F)F ZINC000198750741 571568877 /nfs/dbraw/zinc/56/88/77/571568877.db2.gz QTCMPNPZEKDPNJ-UHFFFAOYSA-N 0 0 512.853 6.970 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](c3ccc(Cl)cc3)[C@@H]2C1 ZINC000225138039 571650934 /nfs/dbraw/zinc/65/09/34/571650934.db2.gz NBKGSHHTNLCTFW-CSYUXVGKSA-N 0 0 565.413 7.493 50 5 KKBARN O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000225220145 571659298 /nfs/dbraw/zinc/65/92/98/571659298.db2.gz SXJKNKYNYILGKE-YGGCMVMVSA-N 0 0 620.459 6.213 50 5 KKBARN O=[N+]([O-])c1ccccc1[C@@H]1CC(c2ccccc2)=NN1c1nc2cc(Cl)ccc2c(-c2ccccc2)n1 ZINC000225497297 571866705 /nfs/dbraw/zinc/86/67/05/571866705.db2.gz DPAKUBRIZPCWMJ-MHZLTWQESA-N 0 0 505.965 7.214 50 5 KKBARN O=[N+]([O-])c1cccc([C@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c1 ZINC000226480969 572138325 /nfs/dbraw/zinc/13/83/25/572138325.db2.gz VWNOZGKGURHWBE-IFMALSPDSA-N 0 0 563.633 7.016 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000227070380 572149024 /nfs/dbraw/zinc/14/90/24/572149024.db2.gz VFDJNELIPCLBFQ-CCDWMCETSA-N 0 0 550.354 6.213 50 5 KKBARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccc([N+](=O)[O-])cc4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000227234262 572151736 /nfs/dbraw/zinc/15/17/36/572151736.db2.gz WHORAWYKUZATPJ-HZFUHODCSA-N 0 0 549.539 5.174 50 5 KKBARN Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1 ZINC000229604642 572155721 /nfs/dbraw/zinc/15/57/21/572155721.db2.gz LFXOAIZPQLAAIT-IDFSYQMWSA-N 0 0 555.590 5.885 50 5 KKBARN O=C(C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2C=Cc3ccc(Cl)cc3N12)c1ccc(Br)cc1 ZINC000229781622 572159979 /nfs/dbraw/zinc/15/99/79/572159979.db2.gz PVQXMHMJFXHCEH-RBVMOCNTSA-N 0 0 578.806 5.283 50 5 KKBARN O=C(c1ccc(Br)cc1)[C@@H]1N2c3ccccc3C=C[C@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000229826562 572161110 /nfs/dbraw/zinc/16/11/10/572161110.db2.gz WBXVQSYZJIZOMV-RWNSGJDNSA-N 0 0 620.459 6.213 50 5 KKBARN 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Cc1c(C(=O)Nc2cc(Oc3cc(C)ccc3C(C)C)cc([N+](=O)[O-])c2)c(-c2ccccc2)nn1-c1ccccc1 ZINC000002070182 551746684 /nfs/dbraw/zinc/74/66/84/551746684.db2.gz YIPGEODBIKCUFU-UHFFFAOYSA-N 0 0 546.627 8.232 50 5 KKBARN O=C(Nc1cc(Oc2cncc(Cl)c2)cc([N+](=O)[O-])c1)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000002070193 551746940 /nfs/dbraw/zinc/74/69/40/551746940.db2.gz PVSBFZAQZVDVNK-UHFFFAOYSA-N 0 0 531.355 7.556 50 5 KKBARN O=C(c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1)c1cccc(C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000002072666 551747847 /nfs/dbraw/zinc/74/78/47/551747847.db2.gz KQHJEDKEQNHNSC-UHFFFAOYSA-N 0 0 560.518 7.550 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 ZINC000002076739 551750210 /nfs/dbraw/zinc/75/02/10/551750210.db2.gz IZWINJARDHMDOE-JUJAOGAQSA-N 0 0 568.221 5.313 50 5 KKBARN CC(C)C[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N1C(=O)c2c(c(Cl)c(Cl)c(Cl)c2Cl)C1=O ZINC000002078947 551750579 /nfs/dbraw/zinc/75/05/79/551750579.db2.gz RUVOBMOESYDWCS-NSHDSACASA-N 0 0 519.168 5.858 50 5 KKBARN O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\c1ccc(OCc2ccccc2)cc1OCc1ccccc1 ZINC000002081001 551751263 /nfs/dbraw/zinc/75/12/63/551751263.db2.gz ISZYIRDKSDNYOQ-PKAZHMFMSA-N 0 0 506.514 6.097 50 5 KKBARN CCOc1cc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc(Cl)c1OCc1cccc(Cl)c1 ZINC000002084785 551754494 /nfs/dbraw/zinc/75/44/94/551754494.db2.gz OPHJMCMVISOTNU-CIAFOILYSA-N 0 0 513.333 6.224 50 5 KKBARN O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=N/C1=C\c1ccccc1OCc1ccccc1Br ZINC000002084774 551754548 /nfs/dbraw/zinc/75/45/48/551754548.db2.gz OQENJTBFXHBTAS-JAIQZWGSSA-N 0 0 513.731 5.934 50 5 KKBARN CCOc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(Br)c1OCc1cccc(Cl)c1 ZINC000002084852 551754660 /nfs/dbraw/zinc/75/46/60/551754660.db2.gz JLLOOKPFBHJHTL-JMIUGGIZSA-N 0 0 592.229 6.986 50 5 KKBARN Cc1cccc(N2C(=O)c3cc(I)ccc3N[C@@H]2c2cc(Cl)ccc2[N+](=O)[O-])c1 ZINC000002085558 551755340 /nfs/dbraw/zinc/75/53/40/551755340.db2.gz CVLYQLOMQDVKGZ-FQEVSTJZSA-N 0 0 519.726 5.932 50 5 KKBARN O=C1c2cc(I)ccc2N[C@@H](c2ccc([N+](=O)[O-])s2)N1c1ccc(Cl)cc1 ZINC000002085848 551755733 /nfs/dbraw/zinc/75/57/33/551755733.db2.gz BBLZYAOITYHMLV-QGZVFWFLSA-N 0 0 511.728 5.685 50 5 KKBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NCCSCc1ccc(Cl)cc1Cl ZINC000002089094 551758363 /nfs/dbraw/zinc/75/83/63/551758363.db2.gz DXOYWHCYCLLBJZ-UHFFFAOYSA-N 0 0 554.477 5.147 50 5 KKBARN COc1ccc2c3ccc(OC(=O)[C@H](Cc4ccccc4)NS(=O)(=O)c4ccc(C)cc4)c(C)c3oc(=O)c2c1 ZINC000002092074 551759157 /nfs/dbraw/zinc/75/91/57/551759157.db2.gz LWUBMMKZXDMQSS-MHZLTWQESA-N 0 0 557.624 5.067 50 5 biogenic KKBARN COc1cc(-c2cc3c(cc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]2)ccc1Cn1nc(C)c(Br)c1C ZINC000002100390 551762290 /nfs/dbraw/zinc/76/22/90/551762290.db2.gz GRTMFIANTKQLKH-UHFFFAOYSA-N 0 0 500.309 5.284 50 5 KKBARN Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(Oc5ccc6c(c5)CCC6)cc([N+](=O)[O-])c4)c3n2)cc1 ZINC000002110272 551766952 /nfs/dbraw/zinc/76/69/52/551766952.db2.gz LMWWSPCXAZXLEV-UHFFFAOYSA-N 0 0 555.541 7.084 50 5 KKBARN Cc1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)OC(C)C)c1-c1ccc(C2CCCCC2)cc1 ZINC000002110704 551767083 /nfs/dbraw/zinc/76/70/83/551767083.db2.gz WVXLSUWGXAYZPG-UHFFFAOYSA-N 0 0 506.624 7.497 50 5 KKBARN Cc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc32)cc1 ZINC000002150164 551777913 /nfs/dbraw/zinc/77/79/13/551777913.db2.gz DDWNKEWOBBYLQU-MUUNZHRXSA-N 0 0 552.608 5.231 50 5 KKBARN O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(-c2ccn(S(=O)(=O)c3ccc(Cl)cc3)n2)c1 ZINC000002151011 551778135 /nfs/dbraw/zinc/77/81/35/551778135.db2.gz DQAKOMHORKJOKF-UHFFFAOYSA-N 0 0 506.392 6.153 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@@H]1c1cccc(OC)c1OCC ZINC000002176877 551783456 /nfs/dbraw/zinc/78/34/56/551783456.db2.gz VVBNXVNRDWDPIQ-WWWKDLBZSA-N 0 0 578.690 5.512 50 5 KKBARN Clc1ccc2sc3ccccc3c3c(oc4c3c3cc(Cl)ccc3sc3ccccc43)c2c1 ZINC000002187338 551787992 /nfs/dbraw/zinc/78/79/92/551787992.db2.gz ZOLCIKCIHOULJM-UHFFFAOYSA-N 0 0 501.459 10.753 50 5 KKBARN CCOc1cc(-c2cc(-c3ccc(Br)cc3)c3c(ccc4ccccc43)n2)cc(Br)c1O ZINC000002191687 551790103 /nfs/dbraw/zinc/79/01/03/551790103.db2.gz REBFBZAWBRFGEY-UHFFFAOYSA-N 0 0 549.262 8.351 50 5 KKBARN Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2ccc3oc4c(c3c2)CCCC4)cc([N+](=O)[O-])c1 ZINC000002197927 551792313 /nfs/dbraw/zinc/79/23/13/551792313.db2.gz XWLUPYYUVLFEMR-UHFFFAOYSA-N 0 0 514.460 6.175 50 5 KKBARN CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1[N+](=O)[O-] ZINC000002209683 551793992 /nfs/dbraw/zinc/79/39/92/551793992.db2.gz VLOWDIZULVWTJR-UHFFFAOYSA-N 0 0 537.417 5.015 50 5 KKBARN O=C(CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1)NCCOc1ccc(Cl)cc1 ZINC000002240614 551799162 /nfs/dbraw/zinc/79/91/62/551799162.db2.gz VDPHHAMCQFCXSX-UHFFFAOYSA-N 0 0 543.026 5.398 50 5 KKBARN COc1cc(OC)cc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(Cl)cc2)c3=O)c1 ZINC000002246764 551800068 /nfs/dbraw/zinc/80/00/68/551800068.db2.gz JUPBXOORNYBYHR-UHFFFAOYSA-N 0 0 511.969 5.311 50 5 KKBARN O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002254261 551802511 /nfs/dbraw/zinc/80/25/11/551802511.db2.gz CSPJAMSRUOFNTP-HXUWFJFHSA-N 0 0 541.782 6.455 50 5 KKBARN COc1ccc2c3ccc(OC(=O)[C@@H](NC(=O)OCc4ccccc4)c4ccccc4)cc3oc(=O)c2c1 ZINC000002264412 551804361 /nfs/dbraw/zinc/80/43/61/551804361.db2.gz VLUNEHIAOXVAIW-MHZLTWQESA-N 0 0 509.514 5.528 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Cl)cc21)c1ccc([N+](=O)[O-])cc1 ZINC000002317912 551809224 /nfs/dbraw/zinc/80/92/24/551809224.db2.gz RGKYUFMHCJOIDA-UHFFFAOYSA-N 0 0 525.742 6.266 50 5 KKBARN Cc1ccc2c(c1)[C@](C)(c1ccccc1)CC(C)(C)N2C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000002268801 552085758 /nfs/dbraw/zinc/08/57/58/552085758.db2.gz JHWZSBRSBBTCNL-NDEPHWFRSA-N 0 0 505.039 7.906 50 5 KKBARN CCCCCOC(=O)c1c2nc3ccccc3nc2n(-c2ccccc2)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000002281368 552086940 /nfs/dbraw/zinc/08/69/40/552086940.db2.gz PWKBUEUHKGCCSO-ISLYRVAYSA-N 0 0 549.587 6.481 50 5 KKBARN CCOC(=O)C1=C(n2cnc3c(c4nc5ccccc5nc4n3Cc3ccccc3)c2=O)S[C@@H]2CCCC[C@H]12 ZINC000002310752 552090995 /nfs/dbraw/zinc/09/09/95/552090995.db2.gz WAOKOPMMMKSWFQ-SIKLNZKXSA-N 0 0 537.645 5.380 50 5 KKBARN CC(C)(C)c1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002544678 552128852 /nfs/dbraw/zinc/12/88/52/552128852.db2.gz PINVDRKNMPVRIR-UHFFFAOYSA-N 0 0 502.596 6.027 50 5 KKBARN O=C(COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N[C@H]1CCCc2ccccc21 ZINC000002637802 552141777 /nfs/dbraw/zinc/14/17/77/552141777.db2.gz ZTIABFYOFXBAJF-FQEVSTJZSA-N 0 0 530.524 6.115 50 5 KKBARN O=C(OC[C@H]1[C@H](COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1(Cl)Cl)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002665392 552151231 /nfs/dbraw/zinc/15/12/31/552151231.db2.gz FGJGHSIDLZJXNM-RYUDHWBXSA-N 0 0 538.123 5.244 50 5 KKBARN O=C(OC[C@@H]1[C@@H](COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1(Cl)Cl)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002665391 552151318 /nfs/dbraw/zinc/15/13/18/552151318.db2.gz FGJGHSIDLZJXNM-VXGBXAGGSA-N 0 0 538.123 5.244 50 5 KKBARN CCOC(=O)c1c(N[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000002672874 552153867 /nfs/dbraw/zinc/15/38/67/552153867.db2.gz QOYDQIOVIFWNGT-IBGZPJMESA-N 0 0 520.822 5.250 50 5 KKBARN CCOC(=O)c1c(-c2ccccc2)csc1N[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000002682651 552155724 /nfs/dbraw/zinc/15/57/24/552155724.db2.gz WNNQIKYXYUNXIZ-NRFANRHFSA-N 0 0 542.828 6.038 50 5 KKBARN COc1cc(C(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2C(C)(C)C)cc(OC)c1OC ZINC000002718607 552163432 /nfs/dbraw/zinc/16/34/32/552163432.db2.gz SYKPXXKBQDPKJH-UHFFFAOYSA-N 0 0 501.561 5.251 50 5 KKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1cccc([N+](=O)[O-])c1C)CC2 ZINC000002722634 552164925 /nfs/dbraw/zinc/16/49/25/552164925.db2.gz RUGNZMSPHVMRFD-RUZDIDTESA-N 0 0 544.560 5.154 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cc(Cl)ccc1Cl ZINC000002728739 552167602 /nfs/dbraw/zinc/16/76/02/552167602.db2.gz PVORHVGSEZTTDS-UHFFFAOYSA-N 0 0 529.119 6.604 50 5 KKBARN O=[N+]([O-])c1cc(N(S(=O)(=O)c2cc(Cl)ccc2Cl)S(=O)(=O)c2cc(Cl)ccc2Cl)ccc1F ZINC000002752573 552176418 /nfs/dbraw/zinc/17/64/18/552176418.db2.gz MWLAANFSSVOAAP-UHFFFAOYSA-N 0 0 574.222 5.932 50 5 KKBARN Cc1cccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4cccc(C)c4)cc3[N+](=O)[O-])c([N+](=O)[O-])c2)c1 ZINC000002766176 552183509 /nfs/dbraw/zinc/18/35/09/552183509.db2.gz MZGUZRYKWIYFCK-UHFFFAOYSA-N 0 0 524.533 6.215 50 5 KKBARN Cc1ccc(Sc2cc(Oc3ccc(C(=O)Nc4cccc(Cl)c4C)cc3)cc([N+](=O)[O-])c2)cc1 ZINC000002766336 552183545 /nfs/dbraw/zinc/18/35/45/552183545.db2.gz AUIQWHACHSEPGX-UHFFFAOYSA-N 0 0 504.995 8.061 50 5 KKBARN O=C(Nc1ccc(Oc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)cc1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000002765713 552183558 /nfs/dbraw/zinc/18/35/58/552183558.db2.gz VQWQIKFPQUDBDQ-UHFFFAOYSA-N 0 0 553.574 8.647 50 5 KKBARN O=[N+]([O-])c1ccc(-c2ccc(/C=C3\Sc4nnc(C(F)F)n4N=C3c3ccc(F)cc3F)o2)c(Cl)c1 ZINC000002771137 552184157 /nfs/dbraw/zinc/18/41/57/552184157.db2.gz 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C[C@H](Nc1cc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000006177232 552560032 /nfs/dbraw/zinc/56/00/32/552560032.db2.gz TWSIHHOLEDLUNX-ZBBKGZSWSA-N 0 0 569.684 5.031 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000006227680 552571254 /nfs/dbraw/zinc/57/12/54/552571254.db2.gz WHMUITSGJVENTP-RGDUZTMSSA-N 0 0 595.633 5.128 50 5 KKBARN O=C(c1ccccc1)c1cccc(-c2[nH]c(-c3ccc(Br)c([N+](=O)[O-])c3)nc2-c2ccccc2)c1 ZINC000006446745 552589509 /nfs/dbraw/zinc/58/95/09/552589509.db2.gz CYUKIRGZORXBIH-UHFFFAOYSA-N 0 0 524.374 7.312 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc(-c3ccc(Sc4ccccc4)cc3)c(-c3ccc(Sc4ccccc4)cc3)[nH]2)cc1 ZINC000006460644 552590246 /nfs/dbraw/zinc/59/02/46/552590246.db2.gz LKGWQXAHNBYTKV-UHFFFAOYSA-N 0 0 557.700 9.621 50 5 KKBARN O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1 ZINC000006475631 552593567 /nfs/dbraw/zinc/59/35/67/552593567.db2.gz 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ZINC000008386937 552993194 /nfs/dbraw/zinc/99/31/94/552993194.db2.gz NTPVQYCBCNLQHY-USYZEHPZSA-N 0 0 656.826 10.421 50 5 KKBARN Cc1ccc2nc(NC(=O)[C@H](Cc3ccc([N+](=O)[O-])cc3)NC(=O)C(c3ccccc3)c3ccccc3)sc2c1 ZINC000008424968 553014648 /nfs/dbraw/zinc/01/46/48/553014648.db2.gz GYZULYYZZCMAMG-SANMLTNESA-N 0 0 550.640 6.011 50 5 KKBARN COc1ccc(C2=NN(c3nc4ccc(Br)cc4c(-c4ccccc4)n3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000008425678 553016286 /nfs/dbraw/zinc/01/62/86/553016286.db2.gz DOCMJCAFVPGMOB-NDEPHWFRSA-N 0 0 580.442 7.332 50 5 KKBARN O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000008426141 553017779 /nfs/dbraw/zinc/01/77/79/553017779.db2.gz QFNUMOYWXUNSHZ-PKNHVDRJSA-N 0 0 637.442 5.538 50 5 KKBARN O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc(C3(c4ccc(OS(=O)(=O)c5ccc([N+](=O)[O-])cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1 ZINC000008427077 553019419 /nfs/dbraw/zinc/01/94/19/553019419.db2.gz PYKRTOBJOREIME-UHFFFAOYSA-N 0 0 720.737 7.402 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cnn4c3nc(-c3ccc(Br)cc3)cc4C(F)(F)F)cc([N+](=O)[O-])c2)cc1 ZINC000008430267 553021316 /nfs/dbraw/zinc/02/13/16/553021316.db2.gz UPKJGZXADBYQDF-UHFFFAOYSA-N 0 0 642.388 7.529 50 5 KKBARN COc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C/c5ccc(-c6ccc(C)cc6[N+](=O)[O-])o5)c(=O)n42)c2ccccc2CC3)c1 ZINC000008437156 553031566 /nfs/dbraw/zinc/03/15/66/553031566.db2.gz LESPFEIPOGGDHQ-DXUGRCAZSA-N 0 0 605.672 5.813 50 5 KKBARN O=C(c1ccc(Cl)cc1Cl)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008440019 553036410 /nfs/dbraw/zinc/03/64/10/553036410.db2.gz HZXKVIALBLYYJA-HHHXNRCGSA-N 0 0 662.327 8.164 50 5 KKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCCCC5)cc4)cs3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000008442587 553043947 /nfs/dbraw/zinc/04/39/47/553043947.db2.gz UFVIHOHSUQULRF-SSEXGKCCSA-N 0 0 601.754 6.865 50 5 KKBARN Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C12C[C@H]3C[C@@H](C1)CC(n1nc([N+](=O)[O-])nc1Br)(C3)C2 ZINC000008444585 553050831 /nfs/dbraw/zinc/05/08/31/553050831.db2.gz TXTKSYWEIBDFEN-MEYXOBLXSA-N 0 0 623.339 6.051 50 5 KKBARN COc1cc(NC(=O)c2nn3c(c2Br)N[C@@H](c2ccc(Br)o2)C[C@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000008444708 553051495 /nfs/dbraw/zinc/05/14/95/553051495.db2.gz JVXVKHYIEATKMT-YPMHNXCESA-N 0 0 609.153 5.831 50 5 KKBARN O=[N+]([O-])c1ccc([C@@H](Nc2nnc(C(F)(F)F)s2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 ZINC000008453408 553065734 /nfs/dbraw/zinc/06/57/34/553065734.db2.gz VWRBQTKVMBADMG-IBGZPJMESA-N 0 0 536.428 6.927 50 5 KKBARN CCOc1ccc(Oc2cc(Oc3ccc(NC(=O)c4cnn5c4nc(-c4ccccc4)cc5C(F)F)cc3)cc([N+](=O)[O-])c2)cc1 ZINC000008454751 553069547 /nfs/dbraw/zinc/06/95/47/553069547.db2.gz ZHFFXMKWQZOLCW-UHFFFAOYSA-N 0 0 637.599 8.478 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cnn4c3N[C@H](c3ccc(Br)cc3)C[C@H]4C(F)(F)F)cc([N+](=O)[O-])c2)cc1 ZINC000008454769 553069848 /nfs/dbraw/zinc/06/98/48/553069848.db2.gz NTQKTWWDRZBYKG-DQEYMECFSA-N 0 0 646.420 7.657 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3ccc(Br)cc3)N4)cc([N+](=O)[O-])c2)c1 ZINC000008454774 553069867 /nfs/dbraw/zinc/06/98/67/553069867.db2.gz BAFSQCGZTPIZEJ-RPLLCQBOSA-N 0 0 658.475 8.691 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc([N+](=O)[O-])cc4)CCC[C@H]3[C@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000008455428 553072354 /nfs/dbraw/zinc/07/23/54/553072354.db2.gz IDZVZPIAZPZAGG-YORRSOOJSA-N 0 0 545.512 5.064 50 5 KKBARN CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C/c6cccc([N+](=O)[O-])c6)CCC[C@H]5[C@H]4c4cccc([N+](=O)[O-])c4)cc3n2)cc1 ZINC000008455493 553072823 /nfs/dbraw/zinc/07/28/23/553072823.db2.gz MBSGEDBJNZKSIR-QPFVZRBNSA-N 0 0 709.685 8.792 50 5 KKBARN COc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)c3cc(Br)ccc3n2)cc1 ZINC000008456001 553074275 /nfs/dbraw/zinc/07/42/75/553074275.db2.gz SDIOBQGNUZZAHK-UHFFFAOYSA-N 0 0 508.328 5.842 50 5 KKBARN CCc1ccc2oc(-c3cc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)ccc3Cl)nc2c1 ZINC000008590645 553082026 /nfs/dbraw/zinc/08/20/26/553082026.db2.gz MMXQQFBIKRWYEZ-UHFFFAOYSA-N 0 0 506.946 5.708 50 5 aggregator KKBARN Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000008590653 553082048 /nfs/dbraw/zinc/08/20/48/553082048.db2.gz IHEJEZFUMCXEJK-UHFFFAOYSA-N 0 0 500.555 5.924 50 5 KKBARN COc1ccc([C@H]2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)n(-c4ccc(C)c(C)c4)c3C2)cc1 ZINC000008592730 553084471 /nfs/dbraw/zinc/08/44/71/553084471.db2.gz OSOREASEXBNJAZ-HSZRJFAPSA-N 0 0 577.662 7.074 50 5 KKBARN O=c1nc2n(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccc(Cl)cc3Cl)n2nc1Cc1ccc(Cl)cc1 ZINC000008636845 553105675 /nfs/dbraw/zinc/10/56/75/553105675.db2.gz JQCGTLSVFCQRSZ-UHFFFAOYSA-N 0 0 527.755 5.401 50 5 KKBARN CCCC(=O)Oc1cn(-c2ccc3c(c2)c2ccccc2n3CC)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000008638522 553106163 /nfs/dbraw/zinc/10/61/63/553106163.db2.gz PFAIZLVFHHECPQ-UHFFFAOYSA-N 0 0 529.644 7.612 50 5 KKBARN O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)C[C@]3(O)C(F)(F)F)n2)cc1 ZINC000008711536 553125848 /nfs/dbraw/zinc/12/58/48/553125848.db2.gz DHFNEAYYCWQICW-SFHVURJKSA-N 0 0 513.295 5.346 50 5 KKBARN CC12c3ccccc3C(C)(c3ccccc31)[C@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000008722266 553129922 /nfs/dbraw/zinc/12/99/22/553129922.db2.gz PPBYQEBXORGYAT-URFUVCHWSA-N 0 0 503.352 5.102 50 5 KKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3ccc(Cl)cc3)cc21 ZINC000008765776 553138418 /nfs/dbraw/zinc/13/84/18/553138418.db2.gz HCDRTZLSRZYLNW-UHFFFAOYSA-N 0 0 512.927 5.541 50 5 KKBARN CC(C)c1ccc(CNc2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])cc1 ZINC000008781111 553144538 /nfs/dbraw/zinc/14/45/38/553144538.db2.gz DGQPLNUQKLBGAW-UHFFFAOYSA-N 0 0 529.062 5.495 50 5 KKBARN O=C(Nc1ccc(Cl)cc1Cl)OCc1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 ZINC000008781537 553144595 /nfs/dbraw/zinc/14/45/95/553144595.db2.gz HVFOQKXHAZLWNC-UHFFFAOYSA-N 0 0 506.392 7.411 50 5 KKBARN O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 ZINC000008816341 553151863 /nfs/dbraw/zinc/15/18/63/553151863.db2.gz TUGADZLWLNPMDV-YRNVUSSQSA-N 0 0 525.436 5.918 50 5 KKBARN CCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1 ZINC000008818288 553153423 /nfs/dbraw/zinc/15/34/23/553153423.db2.gz JGGSKXNWZQAAPO-PLOUNDIBSA-N 0 0 516.686 6.136 50 5 KKBARN Cc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000008827418 553156575 /nfs/dbraw/zinc/15/65/75/553156575.db2.gz YDFWGPAESQXZIW-GOSISDBHSA-N 0 0 512.341 5.287 50 5 KKBARN Cc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000008827416 553156674 /nfs/dbraw/zinc/15/66/74/553156674.db2.gz CEKOURLIPNGACD-GOSISDBHSA-N 0 0 512.341 5.287 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(CCC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1 ZINC000008837411 553164052 /nfs/dbraw/zinc/16/40/52/553164052.db2.gz YVCGPSZAYSNACY-MUUNZHRXSA-N 0 0 513.623 6.532 50 5 KKBARN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cc([N+](=O)[O-])ccc4Cl)o2)N3)C1 ZINC000008920366 553189235 /nfs/dbraw/zinc/18/92/35/553189235.db2.gz LZYGAOYWDMSBJF-MCMMXHMISA-N 0 0 500.020 7.540 50 5 KKBARN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc([N+](=O)[O-])cc4Cl)o2)N3)C1 ZINC000008920800 553189468 /nfs/dbraw/zinc/18/94/68/553189468.db2.gz ARQISLFCDLMEBJ-MCMMXHMISA-N 0 0 500.020 7.540 50 5 KKBARN COc1ccc(-c2cc(-c3ccc(F)cc3)c3c(N)c(C(=O)Nc4ccc([N+](=O)[O-])cc4)sc3n2)cc1 ZINC000008974675 553195747 /nfs/dbraw/zinc/19/57/47/553195747.db2.gz PMIZJOZIDYDBQW-UHFFFAOYSA-N 0 0 514.538 6.521 50 5 KKBARN O=C(c1ccc(Cl)cc1)[C@H]1[C@H](c2ccc(Br)cc2)[C@@H]([N+](=O)[O-])[C@H]2C=Cc3ccccc3N21 ZINC000009019485 553200994 /nfs/dbraw/zinc/20/09/94/553200994.db2.gz BVJVHLGHIWYVMX-JLLPCOHGSA-N 0 0 509.787 5.999 50 5 KKBARN O=C(c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1)N(Cc1ccccc1)c1ccccc1 ZINC000009041864 553202390 /nfs/dbraw/zinc/20/23/90/553202390.db2.gz NMBUNIHUQIIHQN-UHFFFAOYSA-N 0 0 517.467 6.170 50 5 KKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000009046497 553204033 /nfs/dbraw/zinc/20/40/33/553204033.db2.gz PNHRAWOZZOWLIK-GBXCKJPGSA-N 0 0 500.338 6.161 50 5 KKBARN O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccc(F)cc4)[C@H](c4ccc(F)cc4)N23)c1 ZINC000009085824 553208047 /nfs/dbraw/zinc/20/80/47/553208047.db2.gz ILHZLQNEHBIFME-HACONHBVSA-N 0 0 513.569 7.853 50 5 KKBARN O=C1S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)N1Cc1ccc(F)cc1 ZINC000009295762 553235679 /nfs/dbraw/zinc/23/56/79/553235679.db2.gz ZUEKHSUQGBCWFU-GRSHGNNSSA-N 0 0 503.305 5.993 50 5 KKBARN Cc1nn2c(nc(C(C)(C)C)cc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c1-c1ccc(Cl)cc1 ZINC000009347745 553244354 /nfs/dbraw/zinc/24/43/54/553244354.db2.gz AHVRKPDFNUFEBO-UHFFFAOYSA-N 0 0 510.019 6.295 50 5 KKBARN CN(C(=O)c1ccc(C(=O)N(C)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000009371634 553250323 /nfs/dbraw/zinc/25/03/23/553250323.db2.gz AYKGATHBELAMHH-UHFFFAOYSA-N 0 0 510.506 5.723 50 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COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000009986223 553323645 /nfs/dbraw/zinc/32/36/45/553323645.db2.gz LXKKTVBIJJRMSN-AREMUKBSSA-N 0 0 517.973 5.890 50 5 KKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1C(F)(F)F)CC2 ZINC000011726274 553340579 /nfs/dbraw/zinc/34/05/79/553340579.db2.gz MCXPSISGWWIFPM-JOCHJYFZSA-N 0 0 516.472 5.449 50 5 KKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)C=Cc3ccccc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc21 ZINC000011852758 553345675 /nfs/dbraw/zinc/34/56/75/553345675.db2.gz HUSZNDUUSBZNAB-MDWZMJQESA-N 0 0 538.965 5.941 50 5 KKBARN CCOc1ccc(N=[P@]2(N(CC)CC)/C(=C3/N(C)c4ccccc4C3(C)C)C=NN2C)c([N+](=O)[O-])c1 ZINC000012524676 553383753 /nfs/dbraw/zinc/38/37/53/553383753.db2.gz WSYLXTKGAQJFAR-QBJHBMGUSA-N 0 0 510.579 6.568 50 5 KKBARN Cc1cc(NC(=O)COC(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)c([N+](=O)[O-])cc1C ZINC000012540544 553388855 /nfs/dbraw/zinc/38/88/55/553388855.db2.gz WFUXQKCLZMSJLN-UHFFFAOYSA-N 0 0 501.511 6.065 50 5 KKBARN O=C1OC(c2ccccc2)=N/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012558294 553393573 /nfs/dbraw/zinc/39/35/73/553393573.db2.gz STHNPQDZMKSADU-ULJHMMPZSA-N 0 0 502.486 6.052 50 5 KKBARN O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012563345 553395571 /nfs/dbraw/zinc/39/55/71/553395571.db2.gz INNWQKJIPMWIHP-UHFFFAOYSA-N 0 0 520.969 5.117 50 5 KKBARN CCn1c2ccccc2c2cc([P@](=Nc3cccc([N+](=O)[O-])c3)(Oc3ccccc3)C(C)(C)C)ccc21 ZINC000012580888 553399025 /nfs/dbraw/zinc/39/90/25/553399025.db2.gz JZKKSSZSERXPAO-QNGWXLTQSA-N 0 0 511.562 8.673 50 5 KKBARN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(N2C[C@@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000012590010 553400201 /nfs/dbraw/zinc/40/02/01/553400201.db2.gz QZKSKBRQQAKYDW-ROUUACIJSA-N 0 0 507.612 6.235 50 5 KKBARN COc1cccc(-n2c(=O)c3ccccc3nc2S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000012619918 553403384 /nfs/dbraw/zinc/40/33/84/553403384.db2.gz BYPFIBZGRFBHBW-CQSZACIVSA-N 0 0 510.959 5.075 50 5 KKBARN CC(C)Oc1cc(NC(=O)c2sccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl ZINC000012856513 553422395 /nfs/dbraw/zinc/42/23/95/553422395.db2.gz XOXKQOUFFJWCTJ-UHFFFAOYSA-N 0 0 535.327 7.814 50 5 KKBARN C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012918138 553427326 /nfs/dbraw/zinc/42/73/26/553427326.db2.gz SFQRAAHDIFBZJJ-ZDUSSCGKSA-N 0 0 507.478 5.475 50 5 KKBARN CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)c1 ZINC000013016851 553433011 /nfs/dbraw/zinc/43/30/11/553433011.db2.gz WBHSDOFOHKISBE-UHFFFAOYSA-N 0 0 516.579 5.284 50 5 KKBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)Nc1ccccc1C(=O)Nc1cccc(Cl)c1 ZINC000013017549 553433206 /nfs/dbraw/zinc/43/32/06/553433206.db2.gz GOLMXQYRRHVGQU-ZDUSSCGKSA-N 0 0 506.868 5.958 50 5 KKBARN COc1ccc(NS(=O)(=O)c2ccc(Oc3ccc(OCc4ccccc4)cc3)c([N+](=O)[O-])c2)cc1 ZINC000013063423 553443783 /nfs/dbraw/zinc/44/37/83/553443783.db2.gz DNLQDBTVBBBLSX-UHFFFAOYSA-N 0 0 506.536 5.776 50 5 KKBARN CN(Cc1cccc(Cl)c1Cl)C(=O)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1 ZINC000013150079 553456486 /nfs/dbraw/zinc/45/64/86/553456486.db2.gz HYCMFIUUJOLGHN-UHFFFAOYSA-N 0 0 512.437 6.633 50 5 KKBARN Cc1ccccc1Oc1cc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)cc([N+](=O)[O-])c1 ZINC000013600756 553477440 /nfs/dbraw/zinc/47/74/40/553477440.db2.gz WLOLHRGDABZGEN-LJQDGHHOSA-N 0 0 507.978 5.875 50 5 KKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccccc4Br)cc3)nc12 ZINC000013643631 553479459 /nfs/dbraw/zinc/47/94/59/553479459.db2.gz BKFPMUQTOVVBOW-UHFFFAOYSA-N 0 0 516.424 6.513 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cccc(COc6ccc(Cl)cc6)c5)nc34)c21 ZINC000013644212 553479705 /nfs/dbraw/zinc/47/97/05/553479705.db2.gz HTTVJFPWPDUEPV-UHFFFAOYSA-N 0 0 507.953 7.033 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6cccc(Cl)c6)cc5)nc34)c21 ZINC000013644178 553479742 /nfs/dbraw/zinc/47/97/42/553479742.db2.gz LENHTRAHJSZSDX-UHFFFAOYSA-N 0 0 507.953 7.033 50 5 KKBARN Cc1ccc(Nc2nc(Nc3ccc(C)cc3C)nc(N[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)n2)c(C)c1 ZINC000013838385 553493068 /nfs/dbraw/zinc/49/30/68/553493068.db2.gz NKQGZXRUWXNUCR-HXUWFJFHSA-N 0 0 526.601 5.940 50 5 KKBARN COc1ccc(C(=O)[C@H](OC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1 ZINC000013857798 553493491 /nfs/dbraw/zinc/49/34/91/553493491.db2.gz RNBQZRYMVZHUPQ-HHHXNRCGSA-N 0 0 510.502 5.637 50 5 KKBARN CCc1cc(C)cc(OCCOc2ccc([N+](=O)[O-])cc2-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 ZINC000013942596 553496868 /nfs/dbraw/zinc/49/68/68/553496868.db2.gz MRPAPWRRLJHNMK-UHFFFAOYSA-N 0 0 505.596 5.767 50 5 KKBARN Cc1cc([N+](=O)[O-])nn1Cn1nc(-c2ccc(Cl)c(Cl)c2)c(C)c1-c1ccc(Cl)c(Cl)c1 ZINC000013960679 553498265 /nfs/dbraw/zinc/49/82/65/553498265.db2.gz YPDOGLLUGKOACK-UHFFFAOYSA-N 0 0 511.196 7.058 50 5 KKBARN CCc1c(-c2ccc(OC)c(OC)c2)nn(Cc2cccc([N+](=O)[O-])c2)c1-c1ccc(OC)c(OC)c1 ZINC000013960815 553498474 /nfs/dbraw/zinc/49/84/74/553498474.db2.gz NQZHYZBGCUMVBA-UHFFFAOYSA-N 0 0 503.555 5.770 50 5 KKBARN O=[N+]([O-])c1ccn(Cn2nc(-c3cccc(Br)c3)cc2-c2cccc(Br)c2)n1 ZINC000013960802 553498484 /nfs/dbraw/zinc/49/84/84/553498484.db2.gz YFQLPUYIYHEYLJ-UHFFFAOYSA-N 0 0 503.154 5.353 50 5 KKBARN Cc1nn(Cc2ccc(-c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)cc2)c(C)c1Br ZINC000013961093 553498524 /nfs/dbraw/zinc/49/85/24/553498524.db2.gz QVULLONQXIVPTJ-UHFFFAOYSA-N 0 0 518.444 5.795 50 5 KKBARN CCOc1ccc(NC(=O)c2ccc(NC(=O)CNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 ZINC000014356895 553512202 /nfs/dbraw/zinc/51/22/02/553512202.db2.gz VBWBDSXXDYNGTK-UHFFFAOYSA-N 0 0 502.449 5.315 50 5 KKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccccc1C(F)(F)F ZINC000015982296 553549031 /nfs/dbraw/zinc/54/90/31/553549031.db2.gz NMUGMMVZVKMTGE-UHFFFAOYSA-N 0 0 502.474 5.692 50 5 KKBARN O=C(c1ccc(Cl)cc1)[C@@H]1[C@H](c2ccc(Br)cc2)[C@@H]([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21 ZINC000016037154 553552350 /nfs/dbraw/zinc/55/23/50/553552350.db2.gz BVJVHLGHIWYVMX-KIHHCIJBSA-N 0 0 509.787 5.999 50 5 KKBARN CCOc1cc2c(cc1OCC)[C@H]1[C@@H](C(=O)Nc3cccc([N+](=O)[O-])c3C)c3ccccc3C(=O)N1CC2 ZINC000020155594 553599755 /nfs/dbraw/zinc/59/97/55/553599755.db2.gz YNCBMUPEVCQXKI-SVBPBHIXSA-N 0 0 515.566 5.176 50 5 KKBARN O=C1c2n[nH]c(-c3ccc(Br)cc3)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(Cl)cc1 ZINC000020212814 553611701 /nfs/dbraw/zinc/61/17/01/553611701.db2.gz NTXYRKJYHZPOBV-JOCHJYFZSA-N 0 0 509.747 6.151 50 5 KKBARN CCCOc1ccc([C@H]2CN3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OCC ZINC000070701341 553621435 /nfs/dbraw/zinc/62/14/35/553621435.db2.gz BIENOZAXCPQCLM-IPBJYNAHSA-N 0 0 554.603 6.093 50 5 biogenic KKBARN COc1ccc(-n2nc(C(=O)Nc3cccc([N+](=O)[O-])c3C)c3c4ccccc4n(C)c3c2=O)cc1Cl ZINC000020238441 553624302 /nfs/dbraw/zinc/62/43/02/553624302.db2.gz CRLJUGAGAANUGG-UHFFFAOYSA-N 0 0 517.929 5.008 50 5 KKBARN CCC(C)(C)c1ccc(OCCCCNS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C(C)(C)CC)c1 ZINC000019894180 553631819 /nfs/dbraw/zinc/63/18/19/553631819.db2.gz RJZTYSNIANZWGT-UHFFFAOYSA-N 0 0 520.692 6.116 50 5 KKBARN O=[N+]([O-])c1ccc(/[S@](=N\S(=O)(=O)c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000019926622 553634084 /nfs/dbraw/zinc/63/40/84/553634084.db2.gz RUUFKMLNZXVDEB-UMSFTDKQSA-N 0 0 505.621 5.762 50 5 KKBARN CCc1cccc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000020320859 553637896 /nfs/dbraw/zinc/63/78/96/553637896.db2.gz UQPNVMUWKGSKMQ-UHFFFAOYSA-N 0 0 519.602 5.710 50 5 KKBARN COc1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCC2)c(OC)c1OC ZINC000079189469 553667270 /nfs/dbraw/zinc/66/72/70/553667270.db2.gz ZUEXMRLPMKVKHU-UHFFFAOYSA-N 0 0 503.555 5.918 50 5 biogenic KKBARN Cc1ccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000020574977 553675133 /nfs/dbraw/zinc/67/51/33/553675133.db2.gz HVHNRJQTLPYFPF-RUZDIDTESA-N 0 0 508.538 5.280 50 5 KKBARN Cc1cccc(-n2ncc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000020575972 553675619 /nfs/dbraw/zinc/67/56/19/553675619.db2.gz BEJBDZCGKKCIRU-UHFFFAOYSA-N 0 0 523.565 5.595 50 5 KKBARN O=[N+]([O-])c1ccc([C@H]2N(c3ccccc3)N=C(c3ccccc3)N2c2ccc(N3CCOCC3)cc2)cc1 ZINC000020076372 553676397 /nfs/dbraw/zinc/67/63/97/553676397.db2.gz CLXROLOHZKVPLM-SSEXGKCCSA-N 0 0 505.578 5.819 50 5 KKBARN CCn1cc([C@H]2CC(c3ccc(I)cc3)=NN2c2ccc([N+](=O)[O-])cc2)c(C)n1 ZINC000020602370 553677581 /nfs/dbraw/zinc/67/75/81/553677581.db2.gz LJSBXHZYSFGTPC-OAQYLSRUSA-N 0 0 501.328 5.080 50 5 KKBARN Cc1ccccc1-n1c2nc(SCc3cccc([N+](=O)[O-])c3)n3c4ccccc4nc3c2sc1=S ZINC000020645093 553685033 /nfs/dbraw/zinc/68/50/33/553685033.db2.gz YLIGRTIPABBUGW-UHFFFAOYSA-N 0 0 515.645 7.126 50 5 KKBARN COc1ccccc1NC(=O)c1ccc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000020664226 553686059 /nfs/dbraw/zinc/68/60/59/553686059.db2.gz FZRZVMUPLLVTLQ-UHFFFAOYSA-N 0 0 519.623 5.429 50 5 KKBARN O=C1CCCC(=O)N1c1ccc(N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000020740713 553694898 /nfs/dbraw/zinc/69/48/98/553694898.db2.gz CYKYAKIFCIAOJV-NDEPHWFRSA-N 0 0 519.001 5.203 50 5 KKBARN Cc1nnc(S[C@@H](C[N+](=O)[O-])c2ccccc2OCc2ccc(Cl)cc2Cl)n1-c1ccccc1 ZINC000095471411 553701458 /nfs/dbraw/zinc/70/14/58/553701458.db2.gz CUVMQECXSKIGNR-QHCPKHFHSA-N 0 0 515.422 6.572 50 5 KKBARN O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1Sc1ncc([N+](=O)[O-])cc1C(F)(F)F ZINC000095703710 553708706 /nfs/dbraw/zinc/70/87/06/553708706.db2.gz KWFLJDBQPKFGRS-UHFFFAOYSA-N 0 0 518.395 6.702 50 5 KKBARN O=[N+]([O-])c1cc(Br)cnc1Sc1nnc(SCc2c(Cl)cccc2Cl)s1 ZINC000095703716 553708749 /nfs/dbraw/zinc/70/87/49/553708749.db2.gz LNKCEUNSBRZPEH-UHFFFAOYSA-N 0 0 510.247 6.354 50 5 KKBARN O=C(Nc1ccccc1Sc1ccc([N+](=O)[O-])c(Sc2ccccc2NC(=O)C(Cl)(Cl)Cl)n1)C(Cl)(Cl)Cl ZINC000095704649 553709370 /nfs/dbraw/zinc/70/93/70/553709370.db2.gz TVVOVAYEEIIXNL-UHFFFAOYSA-N 0 0 661.203 7.910 50 5 KKBARN Cc1ccc(N(CCN2C(=O)c3cccc4cccc(c43)C2=O)C(=O)COc2ccccc2[N+](=O)[O-])c(C)c1 ZINC000021487087 553710167 /nfs/dbraw/zinc/71/01/67/553710167.db2.gz SHMGVRNJGZMXSE-UHFFFAOYSA-N 0 0 523.545 5.073 50 5 KKBARN O=[N+]([O-])c1cccc(/C=C2\CCC[C@@H]3C2=NN(c2nc(-c4ccc(Br)cc4)cs2)[C@@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000096022664 553722039 /nfs/dbraw/zinc/72/20/39/553722039.db2.gz OLXHDERNBBFXMA-DTKUUYAJSA-N 0 0 616.497 8.190 50 5 KKBARN CCn1c2ccccc2c2cc([P@](=Nc3cc([N+](=O)[O-])ccc3C)(Oc3ccc(Br)cc3Br)C(C)(C)C)ccc21 ZINC000096022703 553722268 /nfs/dbraw/zinc/72/22/68/553722268.db2.gz RCRBTMHLSWBFPX-FAIXQHPJSA-N 0 0 683.381 10.507 50 5 KKBARN CCN1CCN(C(=O)C[C@@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2cccc(OCc3ccccc3)c2)CC1 ZINC000096276802 553733847 /nfs/dbraw/zinc/73/38/47/553733847.db2.gz SHTDDFKLUQKWJC-AREMUKBSSA-N 0 0 512.610 5.341 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc([N+](=O)[O-])cc1)NCc1ccncc1 ZINC000096277527 553734404 /nfs/dbraw/zinc/73/44/04/553734404.db2.gz QVMSOGUFHPZZIY-HHHXNRCGSA-N 0 0 508.553 5.970 50 5 KKBARN CC(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000096292285 553745945 /nfs/dbraw/zinc/74/59/45/553745945.db2.gz WKBNFACVKHMHKP-UHFFFAOYSA-N 0 0 523.515 5.259 50 5 KKBARN Cc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)O[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1 ZINC000097656558 553759206 /nfs/dbraw/zinc/75/92/06/553759206.db2.gz GGXWDECWDSOBPD-AJNNJPABSA-N 0 0 507.546 6.122 50 5 KKBARN COc1cc(NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)ccc1NC(=O)c1cc2ccccc2o1 ZINC000097945310 553771188 /nfs/dbraw/zinc/77/11/88/553771188.db2.gz XPBOCBUOSOBIQK-UHFFFAOYSA-N 0 0 521.938 6.722 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F ZINC000097949277 553801157 /nfs/dbraw/zinc/80/11/57/553801157.db2.gz YDWSGPVEJKCFPS-NHCUHLMSSA-N 0 0 715.708 8.675 50 5 KKBARN O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCCCC1 ZINC000097951190 553807582 /nfs/dbraw/zinc/80/75/82/553807582.db2.gz RDBATOLYKLRLGJ-UHFFFAOYSA-N 0 0 536.415 8.090 50 5 KKBARN CC(=O)c1ccc(NC(=O)CSc2nnc3c4sc5nc(CC(C)C)c6c(c5c4ncn23)CCCC6)cc1 ZINC000097951464 553809028 /nfs/dbraw/zinc/80/90/28/553809028.db2.gz ZQPHSHALJVHQBU-UHFFFAOYSA-N 0 0 544.706 5.898 50 5 KKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000025579132 553811500 /nfs/dbraw/zinc/81/15/00/553811500.db2.gz OVODMNZEXGRHSF-GBXCKJPGSA-N 0 0 510.344 5.617 50 5 KKBARN CCOc1ccc(C[C@@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2ccc([N+](=O)[O-])o2)cc1OCC ZINC000097952058 553812976 /nfs/dbraw/zinc/81/29/76/553812976.db2.gz CQASUEWVQMEZMY-JOCHJYFZSA-N 0 0 538.597 5.765 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000097952418 553815714 /nfs/dbraw/zinc/81/57/14/553815714.db2.gz ITHYJZTURXOKBD-LWFYKLESSA-N 0 0 543.579 5.037 50 5 KKBARN CC(C)(C)c1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc(C(C)(C)C)c1O ZINC000097954375 553822523 /nfs/dbraw/zinc/82/25/23/553822523.db2.gz DIIJGUKJVOJOLH-WEWMWRJBSA-N 0 0 543.620 5.947 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000097954250 553822533 /nfs/dbraw/zinc/82/25/33/553822533.db2.gz GUCSZVFFEVMVRB-DSNGMDLFSA-N 0 0 533.899 5.698 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000097954249 553822648 /nfs/dbraw/zinc/82/26/48/553822648.db2.gz GUCSZVFFEVMVRB-UBFVSLLYSA-N 0 0 533.899 5.698 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000097954705 553824981 /nfs/dbraw/zinc/82/49/81/553824981.db2.gz WVLGEHNEHBKCGS-DSNGMDLFSA-N 0 0 550.354 6.213 50 5 KKBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cc1C ZINC000027522004 553828446 /nfs/dbraw/zinc/82/84/46/553828446.db2.gz RRSRFTQEWCQRQV-MTJSOVHGSA-N 0 0 500.338 5.628 50 5 KKBARN O=C(Nc1cc(Cl)cc(Cl)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000027521966 553828468 /nfs/dbraw/zinc/82/84/68/553828468.db2.gz AEZURRTXEBBZDB-SCDVKCJHSA-N 0 0 508.720 6.104 50 5 KKBARN Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1 ZINC000029491340 553844863 /nfs/dbraw/zinc/84/48/63/553844863.db2.gz OEQSVVOJBUEBAH-UHFFFAOYSA-N 0 0 545.599 5.232 50 5 KKBARN O=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc1)c1ccccc1-2 ZINC000029492266 553845750 /nfs/dbraw/zinc/84/57/50/553845750.db2.gz WPJWXJJYLBLRMO-PRPIGUFTSA-N 0 0 519.604 8.520 50 5 KKBARN CC(C)CNC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(CCc1ccccc1)c2=O ZINC000033076911 553906123 /nfs/dbraw/zinc/90/61/23/553906123.db2.gz NCEVVZIDZUAXGE-UHFFFAOYSA-N 0 0 516.623 5.226 50 5 KKBARN CC(C)CNC(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(-c1cccc(F)c1)c2=O ZINC000033077620 553906734 /nfs/dbraw/zinc/90/67/34/553906734.db2.gz XTGXSKYIBGQJOB-UHFFFAOYSA-N 0 0 506.559 5.111 50 5 KKBARN O=[N+]([O-])c1cccc(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCCCC5)cc4)cs3)[C@H](c3ccc(F)cc3)C2)c1 ZINC000097966073 553906989 /nfs/dbraw/zinc/90/69/89/553906989.db2.gz AWSXJYQYMKLULM-NDEPHWFRSA-N 0 0 591.690 6.388 50 5 KKBARN O=C(Nc1cc(Oc2ccc(I)cc2)cc([N+](=O)[O-])c1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 ZINC000033353150 553923470 /nfs/dbraw/zinc/92/34/70/553923470.db2.gz YCNDEWDXXONFOP-UHFFFAOYSA-N 0 0 646.323 6.368 50 5 KKBARN CCn1c2ccccc2c(=Nc2ccc(-c3ccc(N=c4c5ccccc5n(CC)c5ccccc54)cc3)cc2)c2ccccc21 ZINC000033353334 553924415 /nfs/dbraw/zinc/92/44/15/553924415.db2.gz JTTBMAWBILUKRC-UHFFFAOYSA-N 0 0 594.762 10.074 50 5 KKBARN O=C(Nc1ccc(Cl)c(C(=O)c2ccccc2)c1)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000033353350 553924773 /nfs/dbraw/zinc/92/47/73/553924773.db2.gz HTHVTUKDQBVWQN-AREMUKBSSA-N 0 0 553.958 5.325 50 5 KKBARN C[C@H](C(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@H]1C)N1C(=O)c2ccccc2C1=O ZINC000033353888 553927497 /nfs/dbraw/zinc/92/74/97/553927497.db2.gz KGWGLPOUBLASOV-NPKFRGRUSA-N 0 0 588.620 5.793 50 5 KKBARN O=C(Nc1cc(Sc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3ccc(F)cc3)cc2C(F)(F)F)c1Cl ZINC000033354217 553929019 /nfs/dbraw/zinc/92/90/19/553929019.db2.gz MNOJYXIVQQVROY-UHFFFAOYSA-N 0 0 666.838 8.282 50 5 KKBARN CC(=O)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033354528 553930246 /nfs/dbraw/zinc/93/02/46/553930246.db2.gz GKRNERMLJRRUKE-QHCPKHFHSA-N 0 0 531.366 5.563 50 5 KKBARN CC(=O)N1N=C(c2ccc(OCc3ccccc3Cl)cc2)O[C@@H]1Cn1c2ccccc2c(=O)c2ccccc21 ZINC000033355865 553937616 /nfs/dbraw/zinc/93/76/16/553937616.db2.gz KGAVMUKOVWUMGX-GDLZYMKVSA-N 0 0 538.003 5.954 50 5 KKBARN CCCCCn1c(=O)c2ccc(C(=O)Nc3cccc(Cl)c3)cc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000033356554 553942439 /nfs/dbraw/zinc/94/24/39/553942439.db2.gz JLZOAFNGCGSETK-UHFFFAOYSA-N 0 0 537.041 6.693 50 5 KKBARN COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(Sc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)n1 ZINC000033356889 553945464 /nfs/dbraw/zinc/94/54/64/553945464.db2.gz JWHZTOGQTRSEJT-UHFFFAOYSA-N 0 0 667.087 7.076 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)COc3ccc(Cl)cc3)n1-c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000033357988 553952441 /nfs/dbraw/zinc/95/24/41/553952441.db2.gz CVVLTHBDIYPZMA-UHFFFAOYSA-N 0 0 685.184 5.372 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Br)cc3)CC2)cc1 ZINC000033358001 553952806 /nfs/dbraw/zinc/95/28/06/553952806.db2.gz RDSQTNRSDCFQPD-UHFFFAOYSA-N 0 0 555.436 6.085 50 5 KKBARN COc1ccccc1N1CCN(C(=O)c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)CC1 ZINC000033358215 553953670 /nfs/dbraw/zinc/95/36/70/553953670.db2.gz RRQMYCYEGQBHKD-UHFFFAOYSA-N 0 0 528.428 5.480 50 5 KKBARN COc1cc(NC(=O)c2nn3c(nc(-c4ccc(Br)o4)cc3C(F)(F)F)c2Br)cc([N+](=O)[O-])c1 ZINC000033358363 553954758 /nfs/dbraw/zinc/95/47/58/553954758.db2.gz WLYRCPDTYWJHBB-UHFFFAOYSA-N 0 0 605.121 5.702 50 5 KKBARN O=C1[C@@H](N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)[C@@H](c2cccs2)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000033358465 553956127 /nfs/dbraw/zinc/95/61/27/553956127.db2.gz MGRKCPLHHTWILX-MSOLQXFVSA-N 0 0 591.643 6.676 50 5 KKBARN Clc1c2ccccc2c(-c2nc(-c3ccccc3)c(-c3ccc4sc5ccccc5c4c3)[nH]2)c2ccccc12 ZINC000033358546 553956529 /nfs/dbraw/zinc/95/65/29/553956529.db2.gz PEXTWJIQZIWIKP-UHFFFAOYSA-N 0 0 537.087 10.738 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F ZINC000033358554 553956570 /nfs/dbraw/zinc/95/65/70/553956570.db2.gz DBKXALWMUYNSQD-LEWJYISDSA-N 0 0 557.916 7.150 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F ZINC000033358561 553956862 /nfs/dbraw/zinc/95/68/62/553956862.db2.gz MPRBNOGEPWPRBO-UNMCSNQZSA-N 0 0 604.010 7.700 50 5 KKBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000097971193 553961357 /nfs/dbraw/zinc/96/13/57/553961357.db2.gz POAIZWYNQTWSIP-WRSGHTTQSA-N 0 0 551.386 7.247 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000097971203 553961374 /nfs/dbraw/zinc/96/13/74/553961374.db2.gz UVMLGXOHJPBVFH-MCIGQYRZSA-N 0 0 558.585 6.146 50 5 KKBARN O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000097971242 553961649 /nfs/dbraw/zinc/96/16/49/553961649.db2.gz KVXLJZCGSZZNQV-LVGVEFSGSA-N 0 0 562.582 6.858 50 5 KKBARN COc1ccc(/C=C2/N=C(SCC(=O)Nc3cccc([N+](=O)[O-])c3)N(c3cc(C)cc(C)c3)C2=O)cc1 ZINC000033607873 553964356 /nfs/dbraw/zinc/96/43/56/553964356.db2.gz DJQXBWURKFFHEP-ZVHZXABRSA-N 0 0 516.579 5.336 50 5 KKBARN O=C(COC(=O)c1c2c(nc3ccccc31)/C(=C\c1cccc(Oc3ccccc3)c1)CC2)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000097979832 553982599 /nfs/dbraw/zinc/98/25/99/553982599.db2.gz JXAJXBRFCOQPRV-XLNRJJMWSA-N 0 0 606.034 7.871 50 5 KKBARN CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000097981579 553995408 /nfs/dbraw/zinc/99/54/08/553995408.db2.gz UVNKWTAIAGLABK-UHFFFAOYSA-N 0 0 543.045 5.223 50 5 KKBARN Cn1ccnc1Sc1ccc(/C=C(/C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3[nH]2)cc1[N+](=O)[O-] ZINC000097981623 553995697 /nfs/dbraw/zinc/99/56/97/553995697.db2.gz OLXJMBHSIHAFIP-XSFVSMFZSA-N 0 0 545.024 5.866 50 5 KKBARN COc1cc(/C=C/c2ccc3c(cccc3[N+](=O)[O-])n2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000097981635 553995982 /nfs/dbraw/zinc/99/59/82/553995982.db2.gz YYRQDNDPHIHSRO-CSKARUKUSA-N 0 0 523.467 6.358 50 5 KKBARN COc1cc(CN2CCCN(c3ccc(C)cc3NC(=O)c3ccc(C)c([N+](=O)[O-])c3)C2=O)cc(OC)c1 ZINC000034736478 553998224 /nfs/dbraw/zinc/99/82/24/553998224.db2.gz FOXVTSZAYQSXBC-UHFFFAOYSA-N 0 0 518.570 5.313 50 5 KKBARN CCCCn1c2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)n(CCC(C)C)c2c(=O)[nH]c1=O ZINC000097982539 554003439 /nfs/dbraw/zinc/00/34/39/554003439.db2.gz NDEPYTTWRKMLAV-UHFFFAOYSA-N 0 0 544.406 5.330 50 5 KKBARN CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000034782213 554004116 /nfs/dbraw/zinc/00/41/16/554004116.db2.gz AFVPYWGJMQRFGG-UHFFFAOYSA-N 0 0 527.625 5.982 50 5 KKBARN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(C3CCCCC3)c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000097982711 554005168 /nfs/dbraw/zinc/00/51/68/554005168.db2.gz FFHVLRYAFBFKOW-UHFFFAOYSA-N 0 0 604.088 7.045 50 5 KKBARN Cc1ccc([C@@]2(C)CC(C)(C)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3cc(C(c4ccccc4)(c4ccccc4)c4ccccc4)ccc32)cc1 ZINC000097983132 554007711 /nfs/dbraw/zinc/00/77/11/554007711.db2.gz AVSLOOWDONEKLE-USYZEHPZSA-N 0 0 656.826 10.421 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1/C=NN(c2ccccc2)[P@]1(=Nc1ccc([N+](=O)[O-])cc1Br)N1CCOCC1 ZINC000097983271 554008482 /nfs/dbraw/zinc/00/84/82/554008482.db2.gz GCOSVBFZONZSQN-WEGXNMAGSA-N 0 0 621.476 7.497 50 5 KKBARN Cc1ccc([P@](=Nc2cc([N+](=O)[O-])ccc2Br)(Oc2cccc(Br)c2)C(C)(C)C)o1 ZINC000097983417 554009345 /nfs/dbraw/zinc/00/93/45/554009345.db2.gz CXGIHEXCNSVYDF-PMERELPUSA-N 0 0 556.191 7.972 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F ZINC000097983617 554010331 /nfs/dbraw/zinc/01/03/31/554010331.db2.gz YKGZYQXDJYKKEY-UHFFFAOYSA-N 0 0 577.415 5.549 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000097983827 554011943 /nfs/dbraw/zinc/01/19/43/554011943.db2.gz UVMLGXOHJPBVFH-AGOSLVPCSA-N 0 0 558.585 6.146 50 5 KKBARN CCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2ccc(N4CCOCC4)c([N+](=O)[O-])c2)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000097983833 554012345 /nfs/dbraw/zinc/01/23/45/554012345.db2.gz ZELOBQMLMCXUFI-OHVHUJDQSA-N 0 0 610.711 6.666 50 5 KKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](OC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1cccnc1 ZINC000097984081 554013865 /nfs/dbraw/zinc/01/38/65/554013865.db2.gz UWJZZKYOTLHWCO-XZFKAGBCSA-N 0 0 711.881 10.374 50 5 KKBARN O=C(OC(c1ccc(N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000097984184 554014646 /nfs/dbraw/zinc/01/46/46/554014646.db2.gz VFWBGWZKCMZFSN-UHFFFAOYSA-N 0 0 787.516 6.532 50 5 KKBARN CCn1c2ccccc2c2cc([P@@](=Nc3ccc([N+](=O)[O-])cc3)(Oc3ccc(Br)cc3)C(C)(C)C)ccc21 ZINC000097984384 554016153 /nfs/dbraw/zinc/01/61/53/554016153.db2.gz DQOBAMBZLKXWNG-KXQOOQHDSA-N 0 0 590.458 9.436 50 5 KKBARN C[C@@H]1N(C)c2cc3c(cc2C1(C)C)[P@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)OC(c1ccco1)=N3 ZINC000097984728 554018202 /nfs/dbraw/zinc/01/82/02/554018202.db2.gz JWPDOGMRBRYFKW-CDSRAENBSA-N 0 0 614.437 6.495 50 5 KKBARN O=C(CN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC1)N(Cc1cccs1)Cc1ccc(F)cc1 ZINC000034846926 554021108 /nfs/dbraw/zinc/02/11/08/554021108.db2.gz DFXSAXSPFPXGRY-UHFFFAOYSA-N 0 0 501.967 5.282 50 5 KKBARN Cc1cc(C)cc(OCc2nc(C(=O)N[C@@H]3CCCC[C@H]3NC(=O)Nc3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000034906231 554026870 /nfs/dbraw/zinc/02/68/70/554026870.db2.gz KGPCFFWZIDMSQX-FGZHOGPDSA-N 0 0 523.615 5.110 50 5 KKBARN CN(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1CN(Cc1ccco1)C(=O)c1cccs1 ZINC000034921542 554031695 /nfs/dbraw/zinc/03/16/95/554031695.db2.gz CCKMNSAQBZSMAN-UHFFFAOYSA-N 0 0 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CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000035761060 554070923 /nfs/dbraw/zinc/07/09/23/554070923.db2.gz DEYVQLUAWULGCQ-SAPNQHFASA-N 0 0 524.621 5.599 50 5 KKBARN Cc1ccc(C(=O)N2CCN(Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5ccccc5)cn43)CC2)cc1 ZINC000098009888 554072044 /nfs/dbraw/zinc/07/20/44/554072044.db2.gz SXVNZKHQLZZYAL-UHFFFAOYSA-N 0 0 531.616 5.843 50 5 KKBARN O=C(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000098009887 554072067 /nfs/dbraw/zinc/07/20/67/554072067.db2.gz MZUXGJPSXMZAMB-UHFFFAOYSA-N 0 0 585.586 6.553 50 5 KKBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5ccccc5)cn43)CC2)cc1 ZINC000098009899 554072226 /nfs/dbraw/zinc/07/22/26/554072226.db2.gz WRCQVGMEQYNASN-UHFFFAOYSA-N 0 0 610.696 5.041 50 5 KKBARN CCN1CCN(C(=O)c2ccc(CSc3nnc(-c4ccc([N+](=O)[O-])cc4)n3-c3ccc(F)cc3)cc2)CC1 ZINC000098010659 554073178 /nfs/dbraw/zinc/07/31/78/554073178.db2.gz 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559.057 6.506 50 5 KKBARN C[C@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100221358 554251817 /nfs/dbraw/zinc/25/18/17/554251817.db2.gz BRVCJWWDYCPWBG-ZBBKGZSWSA-N 0 0 559.132 5.776 50 5 KKBARN CCOc1cc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000100227762 554254041 /nfs/dbraw/zinc/25/40/41/554254041.db2.gz LQJBEXOGOJJWMV-CIAFOILYSA-N 0 0 604.784 6.175 50 5 KKBARN O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000100231020 554256771 /nfs/dbraw/zinc/25/67/71/554256771.db2.gz YUESFRFTHSNGMU-GRSHGNNSSA-N 0 0 551.886 6.202 50 5 KKBARN O=C1S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000100260282 554265295 /nfs/dbraw/zinc/26/52/95/554265295.db2.gz ZTNIEYGQOIRHTG-UUYOSTAYSA-N 0 0 543.370 6.312 50 5 KKBARN O=C(CSc1nnc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000100286846 554280523 /nfs/dbraw/zinc/28/05/23/554280523.db2.gz QQBDXPDLBLQOKP-UHFFFAOYSA-N 0 0 612.756 6.243 50 5 KKBARN O=C(c1ccc(Cl)cc1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000040487493 554287484 /nfs/dbraw/zinc/28/74/84/554287484.db2.gz UFTUCCWNURIMLI-FNRKQHGDSA-N 0 0 516.941 6.593 50 5 KKBARN O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000100300492 554290859 /nfs/dbraw/zinc/29/08/59/554290859.db2.gz LXSAQWCXWNJRSP-UHFFFAOYSA-N 0 0 523.304 6.115 50 5 KKBARN COC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000100305281 554293576 /nfs/dbraw/zinc/29/35/76/554293576.db2.gz BDEYEQBGBLWNON-UNDLXJOSSA-N 0 0 532.665 5.838 50 5 KKBARN C[C@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000100308816 554297876 /nfs/dbraw/zinc/29/78/76/554297876.db2.gz BLAKCWSWWVXMHK-KRWDZBQOSA-N 0 0 535.453 5.586 50 5 KKBARN Cc1cc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2cccc(C(F)(F)F)c2)no1 ZINC000044087827 554300923 /nfs/dbraw/zinc/30/09/23/554300923.db2.gz CVBONPVYVLDUOJ-UHFFFAOYSA-N 0 0 503.462 5.494 50 5 KKBARN COc1cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(I)c1OCc1ccccc1 ZINC000100321527 554305843 /nfs/dbraw/zinc/30/58/43/554305843.db2.gz ULSAMKAWNWAAQW-JAIQZWGSSA-N 0 0 570.339 5.440 50 5 KKBARN O=[N+]([O-])c1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 ZINC000045068107 554310968 /nfs/dbraw/zinc/31/09/68/554310968.db2.gz QJJRVBMFXFQIPL-HXUWFJFHSA-N 0 0 501.420 7.442 50 5 KKBARN Cc1nn(CC(=O)Nc2ccc3c(c2)nc2c4ccccc4c(-c4ccc(Cl)cc4)nn32)c(=O)c2ccccc12 ZINC000050860275 554327539 /nfs/dbraw/zinc/32/75/39/554327539.db2.gz FJNPGQJZAGBJDV-UHFFFAOYSA-N 0 0 545.002 6.013 50 5 KKBARN CCOc1ccc(-n2c3nc(SCC(=O)c4ccccc4)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000050861840 554328144 /nfs/dbraw/zinc/32/81/44/554328144.db2.gz FTJVVBIIHSSDGW-UHFFFAOYSA-N 0 0 528.684 6.991 50 5 KKBARN CCOC(=O)c1ccc(-n2c3nc(SCC(=O)N(CC)CC)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000050861855 554328321 /nfs/dbraw/zinc/32/83/21/554328321.db2.gz ZRNJYAXCWHDORF-UHFFFAOYSA-N 0 0 551.719 5.755 50 5 KKBARN CCc1cc2c(cc1OC(=O)c1ccc([N+](=O)[O-])cc1)oc(-c1ccc([N+](=O)[O-])cc1)c(-c1nc3ccccc3n1C)c2=O ZINC000051011827 554328599 /nfs/dbraw/zinc/32/85/99/554328599.db2.gz PMNIMLAHIOCZGA-UHFFFAOYSA-N 0 0 590.548 6.612 50 5 KKBARN O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C1=O)Nc1ccccc1 ZINC000100350234 554330931 /nfs/dbraw/zinc/33/09/31/554330931.db2.gz QCNHEJZNVUVTAR-YBFXNURJSA-N 0 0 528.340 5.292 50 5 KKBARN CC(C)Oc1ccc(CSc2nnc3c4sc5nc(-c6ccccc6)c6c(c5c4ncn23)CCCC6)cc1 ZINC000053319318 554337231 /nfs/dbraw/zinc/33/72/31/554337231.db2.gz XSUMIEPTVAFJHV-UHFFFAOYSA-N 0 0 537.714 7.513 50 5 KKBARN O=C1S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000100358851 554339444 /nfs/dbraw/zinc/33/94/44/554339444.db2.gz KMNJFJKVFLCLRN-SRZZPIQSSA-N 0 0 522.451 5.440 50 5 KKBARN O=C1S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C(=O)N1Cc1c(Cl)cccc1Cl ZINC000100359993 554341991 /nfs/dbraw/zinc/34/19/91/554341991.db2.gz VWNMMLFKBRLOTG-UFFVCSGVSA-N 0 0 546.344 6.839 50 5 KKBARN COc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000100360601 554343512 /nfs/dbraw/zinc/34/35/12/554343512.db2.gz MZVYJKRWLWSDMH-WSDLNYQXSA-N 0 0 589.851 6.835 50 5 KKBARN COc1ccc([C@H]2[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1Br ZINC000059515033 554402046 /nfs/dbraw/zinc/40/20/46/554402046.db2.gz PEPWIGNJMMPUFF-FCHUYYIVSA-N 0 0 570.783 5.080 50 5 KKBARN CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)c2)CC1 ZINC000059587035 554407750 /nfs/dbraw/zinc/40/77/50/554407750.db2.gz FDDRGFKLRDIZQJ-UHFFFAOYSA-N 0 0 546.027 5.309 50 5 KKBARN O=C(Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1cc([N+](=O)[O-])ccc1Br ZINC000100539547 554412789 /nfs/dbraw/zinc/41/27/89/554412789.db2.gz KBBRVRUSCLJLAX-UHFFFAOYSA-N 0 0 567.193 7.334 50 5 KKBARN O=C1OC(c2ccccc2)=N/C1=C/c1ccc(-c2c(Br)cc([N+](=O)[O-])cc2Br)o1 ZINC000100540654 554413144 /nfs/dbraw/zinc/41/31/44/554413144.db2.gz DUZFZJHTERNYMK-MHWRWJLKSA-N 0 0 518.117 5.724 50 5 KKBARN CCOC(=O)c1c(/N=c2\oc3ccc4ccccc4c3cc2C(=O)Nc2ccc(C)cc2)sc2c1CCCC2 ZINC000100554353 554415788 /nfs/dbraw/zinc/41/57/88/554415788.db2.gz QCHOQURSFIPBQO-BVNFUTIRSA-N 0 0 536.653 7.496 50 5 KKBARN Cc1ccc(C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 ZINC000100558046 554416798 /nfs/dbraw/zinc/41/67/98/554416798.db2.gz FGOFISIUOVTBPP-SSEXGKCCSA-N 0 0 527.584 6.747 50 5 KKBARN COc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000059651247 554418324 /nfs/dbraw/zinc/41/83/24/554418324.db2.gz GRIGCHLBPWKKOU-UHFFFAOYSA-N 0 0 531.590 5.413 50 5 KKBARN COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(Br)cc2)c(Cl)c1 ZINC000100566396 554419779 /nfs/dbraw/zinc/41/97/79/554419779.db2.gz YRCRWOBGCOQWAZ-CIAFOILYSA-N 0 0 530.762 5.429 50 5 KKBARN O=C(Nc1ccc(Br)cc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br ZINC000100566434 554420079 /nfs/dbraw/zinc/42/00/79/554420079.db2.gz MHPZPBJUAAZGNT-DEDYPNTBSA-N 0 0 545.187 5.529 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1Cl ZINC000100567479 554420367 /nfs/dbraw/zinc/42/03/67/554420367.db2.gz WFLVLDKZAKDVSN-NDENLUEZSA-N 0 0 530.762 5.429 50 5 KKBARN COc1ccc(Br)c(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(OC)c(Cl)c2)c1 ZINC000100567366 554420371 /nfs/dbraw/zinc/42/03/71/554420371.db2.gz JVDQMKQOOIFFHT-NHDPSOOVSA-N 0 0 560.788 5.438 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(C)cc2Br)cc1Br ZINC000100567386 554420435 /nfs/dbraw/zinc/42/04/35/554420435.db2.gz JJWXPNWKABWDBB-MTJSOVHGSA-N 0 0 589.240 5.846 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1Br ZINC000100567476 554420443 /nfs/dbraw/zinc/42/04/43/554420443.db2.gz SUDBSEIMYVKRCR-NDENLUEZSA-N 0 0 575.213 5.538 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000100567497 554420697 /nfs/dbraw/zinc/42/06/97/554420697.db2.gz ZPVJPWRTOHTCHZ-JMIUGGIZSA-N 0 0 548.752 5.568 50 5 KKBARN O=C(Nc1ccccc1Br)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000100567539 554420710 /nfs/dbraw/zinc/42/07/10/554420710.db2.gz NYBYDSDTJXTOPE-JAIQZWGSSA-N 0 0 545.733 5.329 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2cc(Cl)ccc2Cl)cc1Br ZINC000100569556 554421318 /nfs/dbraw/zinc/42/13/18/554421318.db2.gz FZRHQQAVFVSQBY-JMIUGGIZSA-N 0 0 565.207 6.082 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccc(OC)cc21 ZINC000100590864 554428602 /nfs/dbraw/zinc/42/86/02/554428602.db2.gz RMKMWHFVWWJVME-OGEXXFCLSA-N 0 0 625.659 5.137 50 5 KKBARN Cc1cc(Oc2cc(NC(=O)CCCn3c4ccccc4c(=O)c4ccccc43)cc([N+](=O)[O-])c2)ccc1Cl ZINC000100659920 554438203 /nfs/dbraw/zinc/43/82/03/554438203.db2.gz SIYRSITVOFQSRS-UHFFFAOYSA-N 0 0 541.991 7.236 50 5 KKBARN O=[N+]([O-])c1cc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)ccc1Cl ZINC000100670928 554441263 /nfs/dbraw/zinc/44/12/63/554441263.db2.gz JTRXNWOACPEASY-UGKGYDQZSA-N 0 0 519.182 6.906 50 5 KKBARN CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(Br)cc3)n2Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000100681638 554447789 /nfs/dbraw/zinc/44/77/89/554447789.db2.gz IGATVVSCXINPPU-UHFFFAOYSA-N 0 0 598.479 5.706 50 5 KKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3c(Br)cc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 ZINC000100684097 554449276 /nfs/dbraw/zinc/44/92/76/554449276.db2.gz NCFCNLDUFKRJEB-AHWVRZQESA-N 0 0 579.248 7.515 50 5 KKBARN CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OC(C)C)=C(C)NC(C)=C2C(=O)OC(C)C)cc1[N+](=O)[O-] ZINC000100738109 554461608 /nfs/dbraw/zinc/46/16/08/554461608.db2.gz HJFJIJSLANKFBB-UHFFFAOYSA-N 0 0 588.661 5.984 50 5 KKBARN O=[N+]([O-])c1ccc(C2=NN(c3nc4ccc(Br)cc4c(-c4ccccc4)n3)[C@H](c3ccccc3Cl)C2)cc1 ZINC000100814410 554475532 /nfs/dbraw/zinc/47/55/32/554475532.db2.gz JWWAJIIEXINAQD-MHZLTWQESA-N 0 0 584.861 7.977 50 5 KKBARN COc1cc(-c2ccc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])c(OC)c2)ccc1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000100813314 554475585 /nfs/dbraw/zinc/47/55/85/554475585.db2.gz UHFYNNGDXCQIGO-UHFFFAOYSA-N 0 0 611.394 6.999 50 5 KKBARN O=C(Nc1ncc(-c2cc([N+](=O)[O-])cs2)s1)c1cccc(C(=O)Nc2nc(-c3cc([N+](=O)[O-])cs3)cs2)n1 ZINC000100815946 554476490 /nfs/dbraw/zinc/47/64/90/554476490.db2.gz TVZSSZQJUFUACC-UHFFFAOYSA-N 0 0 585.630 5.773 50 5 KKBARN O=[N+]([O-])c1cccc([C@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)c1 ZINC000100816580 554476779 /nfs/dbraw/zinc/47/67/79/554476779.db2.gz ZWRJAGWJJWZENT-IFMALSPDSA-N 0 0 529.188 6.362 50 5 KKBARN O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)s1 ZINC000100816467 554476790 /nfs/dbraw/zinc/47/67/90/554476790.db2.gz UZVMYJJHPWATOL-UHFFFAOYSA-N 0 0 578.613 6.316 50 5 KKBARN CCCCn1c(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)nnc1S[C@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CCC2 ZINC000100817339 554477713 /nfs/dbraw/zinc/47/77/13/554477713.db2.gz RBLGRDZOMCLJNX-QGZVFWFLSA-N 0 0 614.750 5.071 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1C1CCCCC1)CCC2 ZINC000100817310 554477794 /nfs/dbraw/zinc/47/77/94/554477794.db2.gz ARKCKBSXBBIZJN-QGZVFWFLSA-N 0 0 626.761 5.468 50 5 KKBARN CCOc1cc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2COc2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCC ZINC000100819005 554478728 /nfs/dbraw/zinc/47/87/28/554478728.db2.gz BKZAUIPHARZIDI-VWLOTQADSA-N 0 0 580.634 5.627 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000100830918 554482458 /nfs/dbraw/zinc/48/24/58/554482458.db2.gz ARFPDNHPVKDBPQ-UHLQNUQBSA-N 0 0 541.563 5.451 50 5 KKBARN Cc1ccc2oc3cc(NCCN4CCN(Cc5ccccc5)CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000100921030 554521312 /nfs/dbraw/zinc/52/13/12/554521312.db2.gz IKRLFDJRQAEMJG-UHFFFAOYSA-N 0 0 544.655 5.479 50 5 KKBARN CCCCOc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4c5ccccc5C=C[C@@H]34)C2O)cc1 ZINC000101026559 554563843 /nfs/dbraw/zinc/56/38/43/554563843.db2.gz CMICDHUVEMGCEC-LAJGZZDBSA-N 0 0 537.572 5.046 50 5 KKBARN C[C@H]1CN(CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C[C@H](C)O1 ZINC000101025699 554563860 /nfs/dbraw/zinc/56/38/60/554563860.db2.gz ZPTUJUIJPSRSCZ-PMACEKPBSA-N 0 0 539.676 6.150 50 5 KKBARN CCCc1c(OCCCCOc2ccc(Sc3ccc(C(=O)OC)cc3[N+](=O)[O-])cc2)ccc(C(C)=O)c1O ZINC000101041836 554567551 /nfs/dbraw/zinc/56/75/51/554567551.db2.gz OEIKSQPXXLWFGT-UHFFFAOYSA-N 0 0 553.633 6.631 50 5 KKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc21 ZINC000101057320 554569714 /nfs/dbraw/zinc/56/97/14/554569714.db2.gz ANFIHVDJMCYAMB-UHFFFAOYSA-N 0 0 547.372 6.195 50 5 KKBARN COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)c([C@H](C)O)c4C)c([C@H](C)O)c3C ZINC000101098564 554585409 /nfs/dbraw/zinc/58/54/09/554585409.db2.gz IPZCRVPHNHUAAF-VXKWHMMOSA-N 0 0 626.754 6.421 50 5 KKBARN Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=CN2[C@@H]3C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000101127732 554646251 /nfs/dbraw/zinc/64/62/51/554646251.db2.gz QJTICNCAZQDWIA-QYOOZWMWSA-N 0 0 542.979 5.019 50 5 KKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)(F)F)cc1)Nc1cccc(Cl)c1 ZINC000101140177 554652750 /nfs/dbraw/zinc/65/27/50/554652750.db2.gz VIFRLUZFSRNVSR-UHFFFAOYSA-N 0 0 548.930 6.730 50 5 KKBARN CN(Cc1ccccc1)C(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(-c1ccccc1)c2=O ZINC000101179553 554666022 /nfs/dbraw/zinc/66/60/22/554666022.db2.gz WYELGXGMLONOHW-UHFFFAOYSA-N 0 0 536.613 5.858 50 5 KKBARN O=C(NCc1ccccc1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(CCc1ccccc1)c2=O ZINC000101179743 554666223 /nfs/dbraw/zinc/66/62/23/554666223.db2.gz XXMDSVQTRWCYAP-UHFFFAOYSA-N 0 0 550.640 5.770 50 5 KKBARN CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101201072 554672751 /nfs/dbraw/zinc/67/27/51/554672751.db2.gz AOALKDZKDYFDQM-ZRBLBEILSA-N 0 0 512.349 5.515 50 5 KKBARN Cc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccccc4Cl)nn3[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000101288038 554706657 /nfs/dbraw/zinc/70/66/57/554706657.db2.gz SCDAPCBOUFGZJJ-RUZDIDTESA-N 0 0 561.067 6.676 50 5 KKBARN Cc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccccc4Cl)nn3[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000101288041 554706666 /nfs/dbraw/zinc/70/66/66/554706666.db2.gz SCDAPCBOUFGZJJ-VWLOTQADSA-N 0 0 561.067 6.676 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(S1)c1ccccc1C(c1ccc(C(C)(C)C)cc1)=NN2c1ccccc1 ZINC000101406732 554761722 /nfs/dbraw/zinc/76/17/22/554761722.db2.gz TWQDCCNMLMMNQD-XIFFEERXSA-N 0 0 575.694 7.431 50 5 KKBARN CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(S1)c1ccccc1C(c1ccc(C(C)(C)C)cc1)=NN2c1ccccc1 ZINC000101406728 554761760 /nfs/dbraw/zinc/76/17/60/554761760.db2.gz JIRKDNAFBODYCH-MGBGTMOVSA-N 0 0 575.694 7.431 50 5 KKBARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101420730 554767093 /nfs/dbraw/zinc/76/70/93/554767093.db2.gz KPSKIVXMDNISPX-CHJDUVSTSA-N 0 0 509.606 7.462 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)N1CCC(Cc2ccccc2)CC1 ZINC000101446476 554774016 /nfs/dbraw/zinc/77/40/16/554774016.db2.gz NAUWKQYMAWNUHN-YTTGMZPUSA-N 0 0 557.694 7.601 50 5 KKBARN Cc1ccc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1Cl ZINC000101481107 554783854 /nfs/dbraw/zinc/78/38/54/554783854.db2.gz SOOZBRWATTVPFP-UHFFFAOYSA-N 0 0 540.020 6.109 50 5 KKBARN CCOc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(CC)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000101539895 554795790 /nfs/dbraw/zinc/79/57/90/554795790.db2.gz PWBCNOWNLUBNBZ-OYRHQHFDSA-N 0 0 582.407 5.075 50 5 KKBARN CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(CN4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)n3c2)cc1 ZINC000101620155 554808772 /nfs/dbraw/zinc/80/87/72/554808772.db2.gz KEEBWXRVUJKKTC-UHFFFAOYSA-N 0 0 595.681 5.286 50 5 KKBARN CC[C@@H](C)Oc1c(I)cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000101632543 554811999 /nfs/dbraw/zinc/81/19/99/554811999.db2.gz AIJBKCXITMIZMY-LPXFMOJISA-N 0 0 568.389 5.622 50 5 KKBARN O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1 ZINC000101639871 554814282 /nfs/dbraw/zinc/81/42/82/554814282.db2.gz XCXCQIIAHLTAPD-ROUUACIJSA-N 0 0 549.933 5.211 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN32)c1 ZINC000101672277 554825847 /nfs/dbraw/zinc/82/58/47/554825847.db2.gz AFMJNMFGJOBXNT-GGKJBDKJSA-N 0 0 571.589 5.585 50 5 KKBARN CC(C)Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000101674045 554827596 /nfs/dbraw/zinc/82/75/96/554827596.db2.gz WKIVEZKDGCBOBQ-JMNGKNCGSA-N 0 0 597.671 6.649 50 5 KKBARN O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000101895234 554846936 /nfs/dbraw/zinc/84/69/36/554846936.db2.gz ZROFMDBZHNTQJE-MCIGQYRZSA-N 0 0 575.496 7.939 50 5 KKBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 ZINC000101900079 554847158 /nfs/dbraw/zinc/84/71/58/554847158.db2.gz LFEKVEBQJCSWKO-UHFFFAOYSA-N 0 0 525.582 5.050 50 5 KKBARN COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2C(=O)NC2CCCCC2)CC1 ZINC000101912282 554849857 /nfs/dbraw/zinc/84/98/57/554849857.db2.gz LYHSCATUFSZCAQ-UHFFFAOYSA-N 0 0 572.666 5.637 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2nn(CC)cc2[N+](=O)[O-])[C@H]3c2ccc(OCC)cc2)cc1 ZINC000101994372 554864622 /nfs/dbraw/zinc/86/46/22/554864622.db2.gz JIZBZIOCNVYPER-QOVBDYBJSA-N 0 0 543.624 6.045 50 5 KKBARN CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000102028656 554867639 /nfs/dbraw/zinc/86/76/39/554867639.db2.gz XBPSNSFDNUXYMS-GTNSWQLSSA-N 0 0 552.838 5.312 50 5 KKBARN CC[C@H](C)NC(=O)c1nn(-c2cc(C)ccc2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N[C@@H](C)CC)c1C ZINC000102033254 554868265 /nfs/dbraw/zinc/86/82/65/554868265.db2.gz MYFLQHMGTCBYTH-OALUTQOASA-N 0 0 557.673 5.103 50 5 KKBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)Nc2cccc(C)c2)nn1-c1ccc(F)cc1 ZINC000102034199 554868839 /nfs/dbraw/zinc/86/88/39/554868839.db2.gz GBKVKBMAHFNQJU-GOSISDBHSA-N 0 0 581.626 5.658 50 5 KKBARN CC(C)CN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000102089243 554877271 /nfs/dbraw/zinc/87/72/71/554877271.db2.gz NFWXXVNRLSVKEI-LICLKQGHSA-N 0 0 541.583 5.723 50 5 KKBARN COc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4cccc(C)c4)cnn3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102120428 554883569 /nfs/dbraw/zinc/88/35/69/554883569.db2.gz TUKVJWINUGNZMR-AREMUKBSSA-N 0 0 538.564 5.288 50 5 KKBARN CCOC(=O)c1ccccc1NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000102132399 554886372 /nfs/dbraw/zinc/88/63/72/554886372.db2.gz JRQPEUWYGSBPME-UHFFFAOYSA-N 0 0 563.611 5.324 50 5 KKBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OCC)c2)N3)C1 ZINC000102156479 554889879 /nfs/dbraw/zinc/88/98/79/554889879.db2.gz SCTXPQQEQVFLMR-QHCPKHFHSA-N 0 0 583.579 5.699 50 5 KKBARN O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1c(F)c(F)c(F)c(F)c1F ZINC000102168258 554890551 /nfs/dbraw/zinc/89/05/51/554890551.db2.gz AMLNKXPQXAVPIY-UHFFFAOYSA-N 0 0 570.279 5.431 50 5 KKBARN O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CC1)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1 ZINC000102269915 554905626 /nfs/dbraw/zinc/90/56/26/554905626.db2.gz ILWZJPAHQMJIJW-UHFFFAOYSA-N 0 0 549.002 5.745 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(S1)c1ccccc1C(c1ccc(Cl)cc1)=NN2c1ccccc1 ZINC000102417528 554925120 /nfs/dbraw/zinc/92/51/20/554925120.db2.gz XGKNNTDLIPBGJC-LJAQVGFWSA-N 0 0 554.031 6.787 50 5 KKBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(Br)cc3)N3c4cc(Cl)ccc4C=C[C@H]23)C1O ZINC000102429477 554926650 /nfs/dbraw/zinc/92/66/50/554926650.db2.gz DENCGNQTUBKZOH-DFXJHMEVSA-N 0 0 592.833 5.592 50 5 KKBARN CCc1ccc(N=C2Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000102431393 554927026 /nfs/dbraw/zinc/92/70/26/554927026.db2.gz RCFNDUWZWRLRES-PMERELPUSA-N 0 0 553.626 7.447 50 5 KKBARN O=C(CSc1nnc2c3c4c(sc3n3c(SCC(=O)Nc5ccccc5)nnc3n12)CCCC4)Nc1ccccc1 ZINC000102433200 554927274 /nfs/dbraw/zinc/92/72/74/554927274.db2.gz OACSCPZTYSPVGA-UHFFFAOYSA-N 0 0 600.755 5.327 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000102439945 554929215 /nfs/dbraw/zinc/92/92/15/554929215.db2.gz ALPBRAWMIUYVDR-UHLQNUQBSA-N 0 0 559.553 5.590 50 5 KKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000102453436 554933614 /nfs/dbraw/zinc/93/36/14/554933614.db2.gz HLSYQYZNTNQQBK-DEOSSOPVSA-N 0 0 525.483 7.210 50 5 KKBARN O=C(c1ccccc1Cl)N1N=C(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102464845 554935748 /nfs/dbraw/zinc/93/57/48/554935748.db2.gz QQYONQKGNGBWLB-HHHXNRCGSA-N 0 0 583.431 7.402 50 5 KKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000102532662 554954441 /nfs/dbraw/zinc/95/44/41/554954441.db2.gz DKMJTUAQYUCHDF-NDEPHWFRSA-N 0 0 515.997 7.283 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1ccc(Cl)cc1Cl ZINC000102550350 554961283 /nfs/dbraw/zinc/96/12/83/554961283.db2.gz FDPJXHLIOLEFFV-XVNBXDOJSA-N 0 0 554.127 5.969 50 5 KKBARN CCCN1C(=O)/C(=C\c2nc3ccc(I)cc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000102551429 554961998 /nfs/dbraw/zinc/96/19/98/554961998.db2.gz GXZQKPLOOCLENM-HKWRFOASSA-N 0 0 578.366 5.196 50 5 KKBARN COc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000102552923 554962812 /nfs/dbraw/zinc/96/28/12/554962812.db2.gz ACLRLJGUEXBKQE-NYYWCZLTSA-N 0 0 559.747 5.731 50 5 KKBARN COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000102555939 554964340 /nfs/dbraw/zinc/96/43/40/554964340.db2.gz SOBMLYLWTNXPKK-CYXNTTPDSA-N 0 0 574.387 5.570 50 5 KKBARN O=[N+]([O-])c1ccccc1SN[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl ZINC000102580733 554972574 /nfs/dbraw/zinc/97/25/74/554972574.db2.gz PLTSYXHZTYPKPH-ZDUSSCGKSA-N 0 0 577.684 5.479 50 5 KKBARN Cc1ccc(N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H]2C[C@@H](C)N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3cc(C)ccc32)cc1 ZINC000102599705 554977693 /nfs/dbraw/zinc/97/76/93/554977693.db2.gz GPINBUBEJZOIEY-AUROJBMCSA-N 0 0 616.674 7.746 50 5 KKBARN Cc1c(Cl)cccc1-n1ncc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000102608092 554980072 /nfs/dbraw/zinc/98/00/72/554980072.db2.gz DCPLENXWSJDTPB-UHFFFAOYSA-N 0 0 609.127 5.819 50 5 KKBARN CC(C)CC(=O)N[C@@H](Oc1ccc2oc(=O)sc2c1-c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000102619034 554985810 /nfs/dbraw/zinc/98/58/10/554985810.db2.gz CYNHBZFRAGTGLJ-SFHVURJKSA-N 0 0 519.790 5.667 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3)[C@H]2C1 ZINC000102632123 554989630 /nfs/dbraw/zinc/98/96/30/554989630.db2.gz PPNVQVKTXJOTAB-RVKKDDDSSA-N 0 0 565.413 7.493 50 5 KKBARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(Cl)cc1 ZINC000102646512 554992742 /nfs/dbraw/zinc/99/27/42/554992742.db2.gz SBJYTCGSPSXMOJ-HMILPKGGSA-N 0 0 501.970 7.208 50 5 KKBARN COc1ccc(-n2c(=O)c3ccc(C(=O)N4CCCCC4)cc3nc2SCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000102682067 555006179 /nfs/dbraw/zinc/00/61/79/555006179.db2.gz JYCPOPSVCZXDSH-UHFFFAOYSA-N 0 0 530.606 5.221 50 5 KKBARN Cc1ccc(CNC(=O)CCCCCn2c(=O)c3sccc3nc2SCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000102740434 555029384 /nfs/dbraw/zinc/02/93/84/555029384.db2.gz SRPKSHCODTWVHH-UHFFFAOYSA-N 0 0 536.679 5.844 50 5 KKBARN CC[C@H](Sc1nc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2c2nc3ccccc3n21)C(=O)NCCCOC ZINC000102744577 555035736 /nfs/dbraw/zinc/03/57/36/555035736.db2.gz RQRODDWDZQJUQB-LJAQVGFWSA-N 0 0 615.756 5.049 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102754675 555046724 /nfs/dbraw/zinc/04/67/24/555046724.db2.gz WVLGEHNEHBKCGS-ISJGIBHGSA-N 0 0 550.354 6.213 50 5 KKBARN CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102761299 555052497 /nfs/dbraw/zinc/05/24/97/555052497.db2.gz AOALKDZKDYFDQM-DNVJHFABSA-N 0 0 512.349 5.515 50 5 KKBARN CCCN1C(=O)N[C@H](c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C(C(=O)OCC)=C1c1ccccc1 ZINC000102780908 555066044 /nfs/dbraw/zinc/06/60/44/555066044.db2.gz AJXCOJKXJVRZJK-RUZDIDTESA-N 0 0 528.565 5.298 50 5 KKBARN O=C(c1ccc(Br)cc1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102783722 555066940 /nfs/dbraw/zinc/06/69/40/555066940.db2.gz 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CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)C5CCCC5)CC4)n3c2)c1 ZINC000103065782 555246310 /nfs/dbraw/zinc/24/63/10/555246310.db2.gz GZPHCMCIZIMEOU-UHFFFAOYSA-N 0 0 553.663 5.810 50 5 KKBARN O=C(/C=C/c1ccc(Br)o1)O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000103073019 555252658 /nfs/dbraw/zinc/25/26/58/555252658.db2.gz ZXHRJZQBWRSTCN-ZBWUASRJSA-N 0 0 550.159 5.649 50 5 KKBARN CN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000103073479 555253214 /nfs/dbraw/zinc/25/32/14/555253214.db2.gz QOYZFHXOJJYHIJ-HSZRJFAPSA-N 0 0 528.462 5.203 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](OC(=O)c1ccccc1C(F)(F)F)c1ccccc1 ZINC000103074611 555254298 /nfs/dbraw/zinc/25/42/98/555254298.db2.gz ATKJDSBKLIHYRU-IBGZPJMESA-N 0 0 523.261 5.913 50 5 KKBARN O=C(CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 ZINC000103081234 555259897 /nfs/dbraw/zinc/25/98/97/555259897.db2.gz RGENHGIXTJSBJA-NRFANRHFSA-N 0 0 536.755 5.208 50 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6.024 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1 ZINC000103112790 555286117 /nfs/dbraw/zinc/28/61/17/555286117.db2.gz NRAMWKLWKDXFLT-QHCPKHFHSA-N 0 0 578.430 5.223 50 5 KKBARN O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 ZINC000103117301 555288892 /nfs/dbraw/zinc/28/88/92/555288892.db2.gz OKFBKUZRCISHQN-RNRUVHHNSA-N 0 0 537.403 5.887 50 5 KKBARN CCOc1ccc(NC(=O)CSC2=N/C(=C\c3ccco3)C(=O)N2c2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1 ZINC000103129335 555297949 /nfs/dbraw/zinc/29/79/49/555297949.db2.gz XECLHXMYSZMEDX-NDENLUEZSA-N 0 0 558.519 5.304 50 5 KKBARN C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000103129705 555298213 /nfs/dbraw/zinc/29/82/13/555298213.db2.gz NYNCJUJDDXZMDU-CQSZACIVSA-N 0 0 557.510 5.709 50 5 KKBARN COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)c(Cl)c2)c(C)cc1[N+](=O)[O-] ZINC000103133844 555303525 /nfs/dbraw/zinc/30/35/25/555303525.db2.gz 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O=C(C1CC1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103371892 555367433 /nfs/dbraw/zinc/36/74/33/555367433.db2.gz QMDOBFPXACKIFM-UHFFFAOYSA-N 0 0 549.553 5.650 50 5 KKBARN O=C(COCc1ccccc1)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103372987 555368098 /nfs/dbraw/zinc/36/80/98/555368098.db2.gz CHTKKWPFLXANGE-UHFFFAOYSA-N 0 0 561.642 5.438 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc([N+](=O)[O-])c1)NCc1ccccc1 ZINC000103377724 555370397 /nfs/dbraw/zinc/37/03/97/555370397.db2.gz WHFWVWCDKXGBHV-MHZLTWQESA-N 0 0 534.572 6.344 50 5 KKBARN Cc1nn(-c2ccc(F)cc2)c2nc(Cc3ccc(C)cc3)nc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)CC3)c12 ZINC000103391236 555376321 /nfs/dbraw/zinc/37/63/21/555376321.db2.gz IBNPMDAQZOFJSZ-UHFFFAOYSA-N 0 0 600.054 5.686 50 5 KKBARN CCCN(C)C(=O)c1nn(-c2cccc(Cl)c2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N[C@H](C)CC)c1C ZINC000103403955 555390316 /nfs/dbraw/zinc/39/03/16/555390316.db2.gz 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Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)c5ccccc5)CC4)n3c2)c1 ZINC000103434653 555417077 /nfs/dbraw/zinc/41/70/77/555417077.db2.gz HKPRUJCEYGLJII-UHFFFAOYSA-N 0 0 545.643 6.151 50 5 KKBARN O=C(C1CCCC1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103434671 555417114 /nfs/dbraw/zinc/41/71/14/555417114.db2.gz KIPLKJOKSUCLMP-UHFFFAOYSA-N 0 0 577.607 6.430 50 5 KKBARN COCCCN1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)C1=O ZINC000103439438 555419461 /nfs/dbraw/zinc/41/94/61/555419461.db2.gz DIYKVJNGASFAOK-UHFFFAOYSA-N 0 0 611.474 5.431 50 5 KKBARN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1Br ZINC000103540260 555438124 /nfs/dbraw/zinc/43/81/24/555438124.db2.gz SKBFYJCKVOADAM-QYOOZWMWSA-N 0 0 588.414 5.073 50 5 KKBARN CCOc1ccc2nc3cc([N+](=O)[O-])ccc3c(Sc3c4ccc([N+](=O)[O-])cc4nc4ccc(OCC)cc43)c2c1 ZINC000103541745 555438656 /nfs/dbraw/zinc/43/86/56/555438656.db2.gz 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O=C(Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 ZINC000150368925 571465487 /nfs/dbraw/zinc/46/54/87/571465487.db2.gz LFBPLLNEBNRHFM-UHFFFAOYSA-N 0 0 621.881 8.040 50 5 KKBARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150387769 571470385 /nfs/dbraw/zinc/47/03/85/571470385.db2.gz QDBARBRNONRUCU-HHHXNRCGSA-N 0 0 671.736 5.785 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1-c1cc(C)ccc1C)CCCC2 ZINC000150389935 571472188 /nfs/dbraw/zinc/47/21/88/571472188.db2.gz JCHUXXHIAIUIIV-UHFFFAOYSA-N 0 0 648.767 5.570 50 5 KKBARN CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2cc(C)ccc2C)c(C(=O)OCC)c1C ZINC000150389943 571472194 /nfs/dbraw/zinc/47/21/94/571472194.db2.gz GYRVMZSYCLTTTA-UHFFFAOYSA-N 0 0 680.765 5.176 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1-c1cccc(C)c1)CCCC2 ZINC000150390230 571472489 /nfs/dbraw/zinc/47/24/89/571472489.db2.gz NNCCDUISGPLUNP-UHFFFAOYSA-N 0 0 648.767 5.570 50 5 KKBARN CCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)c(C(=O)OCC)c1C ZINC000150391018 571473276 /nfs/dbraw/zinc/47/32/76/571473276.db2.gz LDMYFXHIIZESRY-LJQANCHMSA-N 0 0 680.765 5.007 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1-c1ccc(F)cc1)CCC2 ZINC000150391110 571473448 /nfs/dbraw/zinc/47/34/48/571473448.db2.gz GCNKGWZJDRTVLS-QGZVFWFLSA-N 0 0 652.730 5.399 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1Cc1ccccc1)CCC2 ZINC000150391280 571473548 /nfs/dbraw/zinc/47/35/48/571473548.db2.gz FFMSLKMYWUXGJI-IBGZPJMESA-N 0 0 648.767 5.319 50 5 KKBARN O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1 ZINC000150407952 571480378 /nfs/dbraw/zinc/48/03/78/571480378.db2.gz QVSNNFQXJWIZPS-UHFFFAOYSA-N 0 0 690.222 6.597 50 5 KKBARN O=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)c4cccc(Oc5ccc([N+](=O)[O-])cc5)c4)cc3)nc2)cc1)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1 ZINC000150408554 571480878 /nfs/dbraw/zinc/48/08/78/571480878.db2.gz NAYSOLSXZBRCJB-UHFFFAOYSA-N 0 0 744.720 9.716 50 5 KKBARN Cc1c(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2Cc2ccccc2)cccc1[N+](=O)[O-] ZINC000150410280 571482614 /nfs/dbraw/zinc/48/26/14/571482614.db2.gz GGMPBHBEGVVMIL-NDEPHWFRSA-N 0 0 669.764 6.144 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccco4)n3-c3ccc([N+](=O)[O-])cc3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000150410572 571483057 /nfs/dbraw/zinc/48/30/57/571483057.db2.gz PFEWEVGVYQLFCG-MUUNZHRXSA-N 0 0 667.704 5.186 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccc([N+](=O)[O-])cc4)n3-c3ccc(F)cc3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000150410740 571483094 /nfs/dbraw/zinc/48/30/94/571483094.db2.gz KFFHLQPYLCWLMU-WJOKGBTCSA-N 0 0 695.733 5.732 50 5 KKBARN COc1cccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)c1OC ZINC000150410871 571483345 /nfs/dbraw/zinc/48/33/45/571483345.db2.gz JPEDLMZMKMCGHT-MHZLTWQESA-N 0 0 697.799 5.713 50 5 KKBARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2OC)cc1 ZINC000150411005 571483429 /nfs/dbraw/zinc/48/34/29/571483429.db2.gz BNFXPYWEYXNSAH-HHHXNRCGSA-N 0 0 683.772 5.654 50 5 KKBARN Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2CCc2ccccc2)cc1 ZINC000150410929 571483499 /nfs/dbraw/zinc/48/34/99/571483499.db2.gz MNMXVVJCRBTSJY-PMERELPUSA-N 0 0 679.828 6.507 50 5 KKBARN O=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O ZINC000150410974 571483532 /nfs/dbraw/zinc/48/35/32/571483532.db2.gz IJPFGKAHBDVQQU-UHFFFAOYSA-N 0 0 648.678 7.858 50 5 KKBARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2CCc2ccccc2)cc1 ZINC000150411371 571483713 /nfs/dbraw/zinc/48/37/13/571483713.db2.gz LOERNWFLPWNXES-SSEXGKCCSA-N 0 0 695.827 6.208 50 5 KKBARN O=C1c2cc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)cc2[N+](=O)[O-] ZINC000150411377 571483766 /nfs/dbraw/zinc/48/37/66/571483766.db2.gz ATCIRBHVTQMFEM-UHFFFAOYSA-N 0 0 788.860 7.497 50 5 KKBARN Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2ccc(F)cc2)cc1 ZINC000150411503 571483860 /nfs/dbraw/zinc/48/38/60/571483860.db2.gz XEGRCDKUWMMGKJ-MUUNZHRXSA-N 0 0 669.764 6.393 50 5 KKBARN Cc1cccc(-n2c(CNC(=O)c3cccc([N+](=O)[O-])c3C)nnc2SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)c1 ZINC000150411535 571483872 /nfs/dbraw/zinc/48/38/72/571483872.db2.gz WLQOWJYNBKWBQV-MUUNZHRXSA-N 0 0 669.764 6.393 50 5 KKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2ccc(F)cc2)cc1 ZINC000150411509 571483926 /nfs/dbraw/zinc/48/39/26/571483926.db2.gz JWMDZQOADNKHSL-NDEPHWFRSA-N 0 0 685.763 6.093 50 5 KKBARN Cc1c(C(=O)NCc2nnc(SCC(=O)N3N=C(c4ccc(Br)cc4)C[C@@H]3c3ccc(F)cc3)n2C)cccc1[N+](=O)[O-] ZINC000150411693 571484024 /nfs/dbraw/zinc/48/40/24/571484024.db2.gz YYDLDJFQSXYMSN-RUZDIDTESA-N 0 0 666.533 5.333 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Br)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000150420362 571487330 /nfs/dbraw/zinc/48/73/30/571487330.db2.gz WBXVQSYZJIZOMV-KFOQYBEHSA-N 0 0 620.459 6.213 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc(Br)c1)N1c3ccccc3N=C(Nc3ccc(Cl)c([N+](=O)[O-])c3)C1=N2 ZINC000150422074 571488085 /nfs/dbraw/zinc/48/80/85/571488085.db2.gz AKOASNINSMGBEZ-MUUNZHRXSA-N 0 0 638.913 8.300 50 5 KKBARN Cc1ccc([P@@](/C=C2\N(C)c3ccccc3C2(C)C)(=NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2Br)o1 ZINC000150423028 571488643 /nfs/dbraw/zinc/48/86/43/571488643.db2.gz PXZVVROGUUQINO-KREHPSRISA-N 0 0 735.391 8.500 50 5 KKBARN Cc1ccc(NC(=O)CSc2nnc3c4c5c(sc4n4c(SCC(=O)Nc6ccc(C)cc6)nnc4n23)CCCC5)cc1 ZINC000150426005 571490237 /nfs/dbraw/zinc/49/02/37/571490237.db2.gz FCGXZHZUASFVBW-UHFFFAOYSA-N 0 0 628.809 5.944 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N(C1CC1)C(c1ccccc1)=N2 ZINC000150431303 571493465 /nfs/dbraw/zinc/49/34/65/571493465.db2.gz ZPKYBILEBDSOLQ-HUESYALOSA-N 0 0 646.486 6.728 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000150431462 571493726 /nfs/dbraw/zinc/49/37/26/571493726.db2.gz PLWAGWUWIABAMB-UHFFFAOYSA-N 0 0 635.596 5.656 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1cccc(OC)c1OC ZINC000150434270 571494927 /nfs/dbraw/zinc/49/49/27/571494927.db2.gz JRSDLHVQEKGRLT-POKSHJSXSA-N 0 0 651.697 5.429 50 5 KKBARN COc1cccc([C@H]2C3=C(N=c4s/c(=C\c5cc(Br)c(OCc6ccc([N+](=O)[O-])cc6)c(Br)c5)c(=O)n42)c2ccccc2CC3)c1 ZINC000150436858 571496395 /nfs/dbraw/zinc/49/63/95/571496395.db2.gz DHHIACLQAYFGJC-PNQAETMRSA-N 0 0 759.476 7.340 50 5 KKBARN Cc1ccc([P@@](/C=C2\N(C)c3ccccc3C2(C)C)(=NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)c(Br)c2)o1 ZINC000150439590 571497369 /nfs/dbraw/zinc/49/73/69/571497369.db2.gz UHIPSSRRVIPIFI-KREHPSRISA-N 0 0 735.391 8.500 50 5 KKBARN COc1ccc(OC)c([C@@H]2C3=C(N=c4s/c(=C\c5ccc(-c6cc(Cl)c([N+](=O)[O-])cc6Cl)o5)c(=O)n42)c2ccccc2CC3)c1 ZINC000150449071 571501847 /nfs/dbraw/zinc/50/18/47/571501847.db2.gz OTCBKFQQCRTQAU-UUGOHJJBSA-N 0 0 660.535 6.811 50 5 KKBARN COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN32)cc1Br ZINC000150450895 571502757 /nfs/dbraw/zinc/50/27/57/571502757.db2.gz KHLJOYIAPCVLOW-FVYOSNSJSA-N 0 0 650.485 6.348 50 5 KKBARN CC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 ZINC000150460014 571505880 /nfs/dbraw/zinc/50/58/80/571505880.db2.gz PVUXFFOPFLWTMC-UHSQPCAPSA-N 0 0 674.802 5.892 50 5 KKBARN COc1cc([C@H]2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000150467730 571508272 /nfs/dbraw/zinc/50/82/72/571508272.db2.gz WLGMOQQFYNHBCT-PMERELPUSA-N 0 0 695.670 6.323 50 5 KKBARN O=[N+]([O-])c1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000150476137 571510870 /nfs/dbraw/zinc/51/08/70/571510870.db2.gz JLERYMCHHWJFPN-UHFFFAOYSA-N 0 0 639.631 6.241 50 5 KKBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1cc(C)ccc1C ZINC000150479649 571511801 /nfs/dbraw/zinc/51/18/01/571511801.db2.gz LSXAXJCOUMVJLG-FQEVSTJZSA-N 0 0 659.687 6.524 50 5 KKBARN Cc1c2c(c(C)n1-c1ccc(C)cc1)[P@@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N(c1ccccc1)N=C2 ZINC000150480641 571512109 /nfs/dbraw/zinc/51/21/09/571512109.db2.gz ADFFHNWMJNMECF-VQJSHJPSSA-N 0 0 633.487 7.248 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(S(=O)(=O)c3ccccc3OC(F)(F)F)CC2)cc1 ZINC000150482134 571512969 /nfs/dbraw/zinc/51/29/69/571512969.db2.gz WPKGZMVRBUIBFZ-UHFFFAOYSA-N 0 0 637.640 5.982 50 5 KKBARN COc1cc([C@H]2c3c(C)nn(-c4ccc(S(=O)(=O)c5ccc(C(C)C)cc5)cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000150482796 571513447 /nfs/dbraw/zinc/51/34/47/571513447.db2.gz ZHWWFMUSRAUIRN-LHEWISCISA-N 0 0 818.890 8.063 50 5 KKBARN Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(SCC(=O)Nc4nc(-c5ccc([N+](=O)[O-])cc5)cs4)cc3)o2)cc1 ZINC000150483282 571513967 /nfs/dbraw/zinc/51/39/67/571513967.db2.gz BRYISOHVZXHFMS-QXPFVDMISA-N 0 0 715.813 8.427 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1C1CCCCC1)CCCC2 ZINC000150483654 571514236 /nfs/dbraw/zinc/51/42/36/571514236.db2.gz CDKPSYZUUKGLDH-UHFFFAOYSA-N 0 0 640.788 5.778 50 5 KKBARN O=C(Nc1cccc(S[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)C(=Cc1cc(Br)ccc1F)NC(=O)c1ccccc1 ZINC000150484514 571514879 /nfs/dbraw/zinc/51/48/79/571514879.db2.gz ZJMFBGQZPLVKJD-PCLOCDPPSA-N 0 0 689.519 6.330 50 5 KKBARN O=C(Nc1cccc(S[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000150484690 571515152 /nfs/dbraw/zinc/51/51/52/571515152.db2.gz PVGWETICMNLIJU-QICARQTCSA-N 0 0 661.523 6.735 50 5 KKBARN COc1ccc(Br)cc1C=C(NC(=O)c1ccccc1)C(=O)Nc1cccc(S[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000150484949 571515490 /nfs/dbraw/zinc/51/54/90/571515490.db2.gz VGURGTWPCRZLPX-USDTVRPUSA-N 0 0 701.555 6.200 50 5 KKBARN COc1cccc(-c2csc(-n3ncc(C(=O)N4CCN(S(=O)(=O)c5ccc(Cl)c([N+](=O)[O-])c5)[C@H](C)C4)c3C(C)C)n2)c1 ZINC000150496991 571518036 /nfs/dbraw/zinc/51/80/36/571518036.db2.gz MIBSUGSKCORJBK-GOSISDBHSA-N 0 0 645.163 5.225 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2ccc(C)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000150506872 571519217 /nfs/dbraw/zinc/51/92/17/571519217.db2.gz NZKKXWBROPCCHU-UHFFFAOYSA-N 0 0 659.643 5.159 50 5 KKBARN O=C1S/C(=C\c2cc(Br)c(OCc3ccccc3F)c(Br)c2)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000150572777 571521336 /nfs/dbraw/zinc/52/13/36/571521336.db2.gz ROVBRPVMEXBEMK-NHDPSOOVSA-N 0 0 622.266 7.074 50 5 KKBARN COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000150579705 571521736 /nfs/dbraw/zinc/52/17/36/571521736.db2.gz YZVBDKSNARAFSN-KOHOJCOXSA-N 0 0 762.025 7.073 50 5 KKBARN O=C1S/C(=C\c2cc(I)c(OCc3ccc(Cl)c(Cl)c3)c(I)c2)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000150638532 571524421 /nfs/dbraw/zinc/52/44/21/571524421.db2.gz PAZSSCYLAAOMPM-FBHDLOMBSA-N 0 0 767.166 7.926 50 5 KKBARN CC(C)(C)c1ccc(-c2nn3c(SCC(=O)N4N=C(c5ccccc5)C[C@H]4c4cccs4)nc4ccccc4c3nc2=O)cc1 ZINC000170614856 571562092 /nfs/dbraw/zinc/56/20/92/571562092.db2.gz HUCCFXXXOYCFPG-NDEPHWFRSA-N 0 0 630.799 7.134 50 5 KKBARN O=[N+]([O-])c1cccc([C@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4cccs4)=NN32)c1 ZINC000216143138 571593207 /nfs/dbraw/zinc/59/32/07/571593207.db2.gz RSJWNQIHNYGAIO-YLJYHZDGSA-N 0 0 535.217 6.424 50 5 KKBARN COc1ccc(C2=NN(c3nc4ccc(Br)cc4c(-c4ccccc4)n3)[C@@H](c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000225781620 572067051 /nfs/dbraw/zinc/06/70/51/572067051.db2.gz YWFCCSCVLYRPNY-MUUNZHRXSA-N 0 0 580.442 7.332 50 5 KKBARN O=C(CNC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)n1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1)OCc1ccccc1 ZINC000261492094 572110315 /nfs/dbraw/zinc/11/03/15/572110315.db2.gz LPKBZYZXILQWEV-YTTGMZPUSA-N 0 0 678.723 5.791 50 5 KKBARN COc1cc2ccc3c(CCN(C)C(=O)c4cc(OC)c5c(c4)OCCO5)cc(OC)c(OC)c3c2cc1OC ZINC000263585629 572119187 /nfs/dbraw/zinc/11/91/87/572119187.db2.gz KWLYSOSNSOCWOB-UHFFFAOYSA-N 0 0 547.604 5.122 50 5 KKBARN O=C(Nc1c(-c2ccccc2)c2ccc([N+](=O)[O-])cc2n1C(=O)OCc1ccccc1)OCc1ccccc1 ZINC000263623996 572132468 /nfs/dbraw/zinc/13/24/68/572132468.db2.gz MMDUYJNRXJLCRN-UHFFFAOYSA-N 0 0 521.529 7.150 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000226833771 572143357 /nfs/dbraw/zinc/14/33/57/572143357.db2.gz HYBUQLUCDVUQJM-CCDWMCETSA-N 0 0 515.909 5.559 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000226833839 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KKBARN O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229857124 572161396 /nfs/dbraw/zinc/16/13/96/572161396.db2.gz YPPHDLHIAYXVKH-GYPIRZFJSA-N 0 0 576.008 6.230 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229868678 572163165 /nfs/dbraw/zinc/16/31/65/572163165.db2.gz DYEXHBYXRFDPOE-CILKRHGOSA-N 0 0 576.008 6.104 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000229924505 572170287 /nfs/dbraw/zinc/17/02/87/572170287.db2.gz SHEJUFCNSNOQPC-IIVVFBBSSA-N 0 0 611.698 7.040 50 5 KKBARN O=C(C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2C=Cc3ccc(Cl)cc3N12)c1ccc(Br)cc1 ZINC000230018030 572179263 /nfs/dbraw/zinc/17/92/63/572179263.db2.gz PVQXMHMJFXHCEH-XGAJZPNHSA-N 0 0 578.806 5.283 50 5 KKBARN O=C(NC[C@H]1CC[C@H](C(=O)Oc2cc3oc(=O)c4ccccc4c3cc2Cl)CC1)OCc1ccccc1 ZINC000238923579 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O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]12 ZINC000247326085 572241372 /nfs/dbraw/zinc/24/13/72/572241372.db2.gz NMHDINZUWSXCHF-GCXHJFECSA-N 0 0 500.554 6.345 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247340164 572241608 /nfs/dbraw/zinc/24/16/08/572241608.db2.gz SBACVMWRUYNGQB-GGVMLGSCSA-N 0 0 585.572 5.305 50 5 KKBARN O=C(C1=C2C(O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000247357910 572242028 /nfs/dbraw/zinc/24/20/28/572242028.db2.gz YLFWWWSZUVYERX-LWSSLDFYSA-N 0 0 533.462 5.012 50 5 KKBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Br)cc3)N3c4cc(Cl)ccc4C=C[C@@H]23)C1O ZINC000248081663 572253253 /nfs/dbraw/zinc/25/32/53/572253253.db2.gz DENCGNQTUBKZOH-BELIEFIBSA-N 0 0 592.833 5.592 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Br)cc3)N3c4cc(Cl)ccc4C=C[C@@H]23)C1O ZINC000248133730 572254754 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6.494 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C(=O)c1ccccc1)[C@]21C(=O)Nc2ccccc21 ZINC000248342416 572258556 /nfs/dbraw/zinc/25/85/56/572258556.db2.gz YEKSFGXTSXPVKO-CTMYTVLESA-N 0 0 555.590 5.841 50 5 KKBARN COc1ccc(OC)c([C@H]2C3=C(N=c4sc(=Cc5ccc(OCc6ccc([N+](=O)[O-])cc6)c(Br)c5)c(=O)n42)c2ccccc2CC3)c1 ZINC000252674422 572278591 /nfs/dbraw/zinc/27/85/91/572278591.db2.gz SBSHUTWPBWBMOO-UUWRZZSWSA-N 0 0 710.606 6.586 50 5 KKBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000252674435 572278599 /nfs/dbraw/zinc/27/85/99/572278599.db2.gz SCQMNFDZMOSBFM-DEOSSOPVSA-N 0 0 584.437 5.273 50 5 KKBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3c4ccccc4cc4ccccc43)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000252677076 572280533 /nfs/dbraw/zinc/28/05/33/572280533.db2.gz YBJFSKXVVZDOFZ-LJAQVGFWSA-N 0 0 518.638 5.413 50 5 KKBARN CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN32)cc1 ZINC000253374792 572282365 /nfs/dbraw/zinc/28/23/65/572282365.db2.gz NNMUSNAJXQOONC-XKEBTDTJSA-N 0 0 599.643 6.364 50 5 KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5ccc6c(c5)oc(=O)c5ccccc65)CC[C@]4(C)[C@H]3CC[C@]2(C)C1 ZINC000253387739 572282646 /nfs/dbraw/zinc/28/26/46/572282646.db2.gz HCSFRBRVRMVEBY-DCJOUHGHSA-N 0 0 652.916 10.668 50 5 KKBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000253388837 572283014 /nfs/dbraw/zinc/28/30/14/572283014.db2.gz JYOSOMWBKBZHGP-CZAAIQMYSA-N 0 0 531.531 5.027 50 5 KKBARN Cc1ccc2c(c1)N1[C@@H](C=C2)[C@@]2(C(=O)Nc3ccccc32)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)c1ccccc1 ZINC000253487870 572290909 /nfs/dbraw/zinc/29/09/09/572290909.db2.gz SETJNAPNEKCWEW-CTMYTVLESA-N 0 0 555.590 5.759 50 5 KKBARN Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)c2ccccc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000253488068 572291324 /nfs/dbraw/zinc/29/13/24/572291324.db2.gz 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KKBARN COc1ccc(CCOc2ccc(-c3c4cnn(C)c4[nH]c4c3oc3cc(O)cc(=O)c34)cc2OC)cc1 ZINC000524731068 1069832850 /nfs/dbraw/zinc/83/28/50/1069832850.db2.gz JGERYBVOJJABIG-UHFFFAOYSA-N 0 0 511.534 5.585 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C/C=C/C=C/C=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] ZINC000685944377 1070940454 /nfs/dbraw/zinc/94/04/54/1070940454.db2.gz GBCWJCWBTVCZPF-VDZQRUMBSA-N 0 0 581.541 7.155 50 5 KKBARN COCCn1c(C)cc(C(=O)COC(=O)c2c3ccccc3nc3c2CCCC3=Cc2cccc([N+](=O)[O-])c2)c1C ZINC000103083654 1070936438 /nfs/dbraw/zinc/93/64/38/1070936438.db2.gz WBJWXDLDAXZFTQ-QJOMJCCJSA-N 0 0 553.615 6.124 50 5 KKBARN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=CC=C1N(c2ccccc2)c2ccccc2N1c1ccccc1 ZINC000685944570 1070943780 /nfs/dbraw/zinc/94/37/80/1070943780.db2.gz NGPNQDSDTFZISI-UHFFFAOYSA-N 0 0 640.568 8.563 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 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VKYTWHXBCQEGSV-UHFFFAOYSA-N 0 0 544.585 5.981 50 5 KKBARN COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1C ZINC000003411971 552382163 /nfs/dbraw/zinc/38/21/63/552382163.db2.gz PTUOIMVMLNMKPV-MRXNPFEDSA-N 0 0 550.555 6.430 50 5 KKBARN Cc1ccc2c(COC(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc(=O)oc2c1C ZINC000003427868 552384764 /nfs/dbraw/zinc/38/47/64/552384764.db2.gz FSWXFWFPEJTBRI-UHFFFAOYSA-N 0 0 506.898 5.581 50 5 KKBARN Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1 ZINC000003619397 552392905 /nfs/dbraw/zinc/39/29/05/552392905.db2.gz FFPDGWFVGIOYHU-MYYYXRDXSA-N 0 0 547.409 5.277 50 5 KKBARN O=C(Nc1cc(-c2nnc(-c3ccccc3)o2)cc(-c2nnc(-c3ccccc3)o2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000003663492 552407747 /nfs/dbraw/zinc/40/77/47/552407747.db2.gz MVTVPUYENLHTMN-UHFFFAOYSA-N 0 0 530.500 6.281 50 5 KKBARN COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)c1 ZINC000003671691 552412480 /nfs/dbraw/zinc/41/24/80/552412480.db2.gz XGXGOMSTKGDEBK-UHFFFAOYSA-N 0 0 530.377 6.694 50 5 KKBARN CCOc1ccccc1NC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c1CCCCC2 ZINC000003671688 552412489 /nfs/dbraw/zinc/41/24/89/552412489.db2.gz RUYQCJDWJDPFKY-UHFFFAOYSA-N 0 0 514.003 6.482 50 5 KKBARN CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)c(C)cc4o3)c2C)cc1[N+](=O)[O-] ZINC000003770817 552416147 /nfs/dbraw/zinc/41/61/47/552416147.db2.gz WKOWIBKGTSOJKT-UHFFFAOYSA-N 0 0 504.568 5.854 50 5 KKBARN O=C(Nc1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(Cc1ccccc1)Cc1ccccc1 ZINC000004014462 552426269 /nfs/dbraw/zinc/42/62/69/552426269.db2.gz ZTDDDYGEUNGSNG-UHFFFAOYSA-N 0 0 551.386 7.269 50 5 KKBARN CC(C)(c1cc(Cl)c(OC(=O)c2cccc([N+](=O)[O-])c2)c(Cl)c1)c1cc(Cl)c(OC(=O)c2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000004016348 552427273 /nfs/dbraw/zinc/42/72/73/552427273.db2.gz JKTSSZRNECOVQM-UHFFFAOYSA-N 0 0 664.281 8.881 50 5 KKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000004081318 552433652 /nfs/dbraw/zinc/43/36/52/552433652.db2.gz NDDIJDFNYGSQHK-HFESIUDZSA-N 0 0 523.077 6.227 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1NCc1ccccc1 ZINC000004081277 552433668 /nfs/dbraw/zinc/43/36/68/552433668.db2.gz SLSPEMZWIILTTK-UHFFFAOYSA-N 0 0 538.608 6.054 50 5 KKBARN O=C(c1ccccc1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004417849 552459760 /nfs/dbraw/zinc/45/97/60/552459760.db2.gz YXQFNZKRHRLICH-MHZLTWQESA-N 0 0 593.437 6.857 50 5 KKBARN COC(=O)c1c2ccc3ccc4cccnc4c3n2c(C(=O)c2ccc(-c3ccccc3)cc2)c1C(=O)OC ZINC000004542216 552464853 /nfs/dbraw/zinc/46/48/53/552464853.db2.gz RTPSMKBCYFTVFA-UHFFFAOYSA-N 0 0 514.537 6.112 50 5 KKBARN CCOC(=O)c1c2ccc3ccc4cccnc4c3n2c(C(=O)c2ccc([N+](=O)[O-])cc2)c1C(=O)OCC ZINC000004543099 552465249 /nfs/dbraw/zinc/46/52/49/552465249.db2.gz HCVMHZVEFVSRPJ-UHFFFAOYSA-N 0 0 511.490 5.133 50 5 KKBARN COc1c2cc3c(cc2c(OC)c2cc4c(cc21)C1c2ccccc2C4c2ccccc21)C1c2ccccc2C3c2ccccc21 ZINC000004566008 552467669 /nfs/dbraw/zinc/46/76/69/552467669.db2.gz BXLKTZNSACXIRZ-UHFFFAOYSA-N 0 0 590.722 9.985 50 5 KKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccc(Br)c(C)c1 ZINC000006016914 552519974 /nfs/dbraw/zinc/51/99/74/552519974.db2.gz RWIJAFPEYWEBJC-UHFFFAOYSA-N 0 0 527.400 5.744 50 5 KKBARN COc1ccc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)c([N+](=O)[O-])c1 ZINC000006164080 552556433 /nfs/dbraw/zinc/55/64/33/552556433.db2.gz YMFYLOWYYBCFMR-ZDUSSCGKSA-N 0 0 607.230 5.410 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000006227720 552571233 /nfs/dbraw/zinc/57/12/33/552571233.db2.gz SCQMNFDZMOSBFM-LYRGBEMXSA-N 0 0 584.437 5.273 50 5 KKBARN Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 ZINC000006270356 552575787 /nfs/dbraw/zinc/57/57/87/552575787.db2.gz HQSXFWJJYWXUPZ-UHFFFAOYSA-N 0 0 530.562 5.209 50 5 aggregator KKBARN O=C1c2cc(-c3[nH]c(-c4ccc(Br)cc4)nc3-c3ccccc3)ccc2-c2ccc([N+](=O)[O-])cc21 ZINC000006460683 552590286 /nfs/dbraw/zinc/59/02/86/552590286.db2.gz HGXZDAQYFPSBQF-UHFFFAOYSA-N 0 0 522.358 7.293 50 5 KKBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccc(C)c(Cl)c2)sc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000006599486 552601115 /nfs/dbraw/zinc/60/11/15/552601115.db2.gz RGBMUJYYVNBSBA-UHFFFAOYSA-N 0 0 515.975 5.916 50 5 KKBARN C[C@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000008385459 552990853 /nfs/dbraw/zinc/99/08/53/552990853.db2.gz FPZBTYFOFVBFQI-KMRWNETISA-N 0 0 574.747 6.276 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000008386252 552991898 /nfs/dbraw/zinc/99/18/98/552991898.db2.gz VVXNRVWJSOMAKL-UHFFFAOYSA-N 0 0 536.176 6.228 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Cl)cc2C2CCCCC2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 ZINC000008399617 553001634 /nfs/dbraw/zinc/00/16/34/553001634.db2.gz RIYRKPLIAGOZBS-UHSQPCAPSA-N 0 0 718.958 9.960 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccccc1OC ZINC000008401029 553005825 /nfs/dbraw/zinc/00/58/25/553005825.db2.gz LRAGYXRGNKCFFK-ORVZPOCUSA-N 0 0 718.504 6.289 50 5 KKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4cccc(N5C(=O)c6ccccc6C5=O)c4)cs3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000008404419 553006875 /nfs/dbraw/zinc/00/68/75/553006875.db2.gz AZFYDAOYYQFZAN-WJOKGBTCSA-N 0 0 599.672 7.491 50 5 KKBARN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](C[N+](=O)[O-])[C@H](C(C)N=Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])[C@@]4(C)CC[C@@H]32)C1 ZINC000008406370 553007399 /nfs/dbraw/zinc/00/73/99/553007399.db2.gz UCEHKNHPQSKYBD-PXNQYNJWSA-N 0 0 597.669 6.304 50 5 biogenic KKBARN Cc1ccc2nc(NC(=O)[C@@H](Cc3ccc([N+](=O)[O-])cc3)NC(=O)C(c3ccccc3)c3ccccc3)sc2c1 ZINC000008424964 553014689 /nfs/dbraw/zinc/01/46/89/553014689.db2.gz GYZULYYZZCMAMG-AREMUKBSSA-N 0 0 550.640 6.011 50 5 KKBARN O=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1cc(I)cc(I)c1I ZINC000008427104 553019558 /nfs/dbraw/zinc/01/95/58/553019558.db2.gz YLGXCLSYFILOPQ-UHFFFAOYSA-N 0 0 785.164 7.422 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cnn2c1nc(-c1ccc(Br)cc1)cc2C(F)(F)F ZINC000008430246 553021285 /nfs/dbraw/zinc/02/12/85/553021285.db2.gz VELMNJQTCQNQCA-UHFFFAOYSA-N 0 0 677.231 7.893 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 ZINC000008432502 553026265 /nfs/dbraw/zinc/02/62/65/553026265.db2.gz KZRBEASXDOMJFR-UHFFFAOYSA-N 0 0 667.225 8.437 50 5 KKBARN O=C(Oc1ccc(C(c2ccc(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000008432548 553026408 /nfs/dbraw/zinc/02/64/08/553026408.db2.gz VEYBDSHYENOLKA-UHFFFAOYSA-N 0 0 703.331 8.659 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc3ccccc3c(-c3ccc(-c4nc(-c5ccc([N+](=O)[O-])c([N+](=O)[O-])c5)nc5ccccc54)cc3)n2)cc1[N+](=O)[O-] ZINC000008434982 553029600 /nfs/dbraw/zinc/02/96/00/553029600.db2.gz QDZCSJYSFJNAJP-UHFFFAOYSA-N 0 0 666.566 7.874 50 5 KKBARN COc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C/c5ccc(OCc6ccc([N+](=O)[O-])cc6)c(Br)c5)c(=O)n42)c2ccccc2CC3)c1 ZINC000008437177 553031589 /nfs/dbraw/zinc/03/15/89/553031589.db2.gz SBSHUTWPBWBMOO-ZTLWMONSSA-N 0 0 710.606 6.586 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000008443044 553045405 /nfs/dbraw/zinc/04/54/05/553045405.db2.gz KKYKETVAZABVDI-YULRPQQCSA-N 0 0 524.687 5.123 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3c4ccccc4cc4ccccc43)c(=O)n2[C@H]1c1ccccc1OCC ZINC000008452269 553063356 /nfs/dbraw/zinc/06/33/56/553063356.db2.gz QEOIZHWGMBHBBB-XGLKJEJJSA-N 0 0 548.664 5.503 50 5 KKBARN O=C1[C@H]2[C@H](C(=O)N1c1ccccc1[N+](=O)[O-])[C@@]1(c3ccc(Cl)cc3)C(=O)[C@]2(c2ccc(Cl)cc2)C(c2ccccc2)=C1c1ccccc1 ZINC000008454067 553067574 /nfs/dbraw/zinc/06/75/74/553067574.db2.gz HWZRPGBWKZHHJF-PNJIRECESA-N 0 0 671.536 8.091 50 5 KKBARN O=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000008454529 553069019 /nfs/dbraw/zinc/06/90/19/553069019.db2.gz OTPDIVOXMXODPM-UHFFFAOYSA-N 0 0 515.401 5.521 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(OC)cc4)CCC[C@@H]3[C@H]2c2ccc(OC)cc2)n1 ZINC000008455296 553071988 /nfs/dbraw/zinc/07/19/88/553071988.db2.gz AZJLFQLGQOQLTN-ABGVWBOCSA-N 0 0 515.570 5.265 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCC[C@H]3[C@@H]2c2ccc(Cl)cc2)n1 ZINC000008455594 553073038 /nfs/dbraw/zinc/07/30/38/553073038.db2.gz UAYJPLCMXFVGAD-ZMPHDFLXSA-N 0 0 524.408 6.555 50 5 KKBARN CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C(c5ccccc5)C[C@H]4c4ccc([N+](=O)[O-])cc4)cc3n2)cc1 ZINC000008455614 553073308 /nfs/dbraw/zinc/07/33/08/553073308.db2.gz BFUBJCYFXGOKNT-NDEPHWFRSA-N 0 0 598.585 7.438 50 5 KKBARN CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C/c6ccc([N+](=O)[O-])cc6)CCC[C@H]5[C@H]4c4ccc([N+](=O)[O-])cc4)cc3n2)cc1 ZINC000008455616 553073334 /nfs/dbraw/zinc/07/33/34/553073334.db2.gz VALAPNAAWFXJFH-LNZWHBNGSA-N 0 0 709.685 8.792 50 5 KKBARN COc1ccc([C@@H]2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)n(-c4cccc(C)c4)c3C2)cc1 ZINC000008592723 553084214 /nfs/dbraw/zinc/08/42/14/553084214.db2.gz PZXUWCMHRZAPLW-QFIPXVFZSA-N 0 0 563.635 6.766 50 5 aggregator KKBARN Cc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000008595416 553088853 /nfs/dbraw/zinc/08/88/53/553088853.db2.gz PUKNPAIYJMMTGC-AREMUKBSSA-N 0 0 540.555 5.727 50 5 KKBARN O=C(Nc1nnn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1)Nc1nnn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000008616523 553102456 /nfs/dbraw/zinc/10/24/56/553102456.db2.gz CCKPYEANGDGOLW-UHFFFAOYSA-N 0 0 588.544 5.642 50 5 KKBARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCS[C@H]1COc1ccc(C)cc1[N+](=O)[O-] ZINC000008618071 553102787 /nfs/dbraw/zinc/10/27/87/553102787.db2.gz CFZFUZNYHYHBBJ-SFHVURJKSA-N 0 0 508.383 5.768 50 5 KKBARN COc1c(Cl)cc(Br)c(OC)c1C(=O)NC(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000008626781 553104196 /nfs/dbraw/zinc/10/41/96/553104196.db2.gz MBLMTQGELNTOEK-UHFFFAOYSA-N 0 0 527.542 5.297 50 5 KKBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4cccc5ccccc54)nc3c2)cc1[N+](=O)[O-] ZINC000008721684 553129529 /nfs/dbraw/zinc/12/95/29/553129529.db2.gz OGEODFQOXJSHPV-UHFFFAOYSA-N 0 0 512.551 5.007 50 5 KKBARN O=C(C[S@](=O)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-])Nc1cc(C(F)(F)F)ccc1Cl ZINC000008741817 553132973 /nfs/dbraw/zinc/13/29/73/553132973.db2.gz XYUSQHCUMWBNLK-WJOKGBTCSA-N 0 0 506.833 5.625 50 5 KKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000008816337 553151782 /nfs/dbraw/zinc/15/17/82/553151782.db2.gz MVIYGNOQZCHHLR-SFHVURJKSA-N 0 0 509.404 5.493 50 5 KKBARN CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)c4ccccc4)c3)CC2)cc1[N+](=O)[O-] ZINC000008817365 553152568 /nfs/dbraw/zinc/15/25/68/553152568.db2.gz MJLCPBFFGYBPAE-LJQANCHMSA-N 0 0 519.558 5.037 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 ZINC000008817722 553152842 /nfs/dbraw/zinc/15/28/42/553152842.db2.gz WQCRKOVDEMFECT-RUZDIDTESA-N 0 0 503.971 5.838 50 5 KKBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4oc3nc2-c2ccc(C(C)(C)C)cc2)cc1OC ZINC000008836290 553163140 /nfs/dbraw/zinc/16/31/40/553163140.db2.gz XQEJALVHANIWEN-UHFFFAOYSA-N 0 0 510.590 5.727 50 5 KKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](C[N+](=O)[O-])c1ccc(N(C)C)cc1 ZINC000008836574 553163167 /nfs/dbraw/zinc/16/31/67/553163167.db2.gz VFILCUMPYXSAII-ZDWKDTRSSA-N 0 0 550.721 8.218 50 5 KKBARN CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1 ZINC000008838127 553165010 /nfs/dbraw/zinc/16/50/10/553165010.db2.gz YPSIHNMZHPUNKW-MGIIHASJSA-N 0 0 530.713 6.697 50 5 KKBARN CCCCCC[C@H]1Oc2ccc([N+](=O)[O-])cc2[C@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 ZINC000008854851 553167058 /nfs/dbraw/zinc/16/70/58/553167058.db2.gz JUEZFFDZINZSQV-ROJLCIKYSA-N 0 0 520.629 8.111 50 5 KKBARN CCCCOc1ccc(-n2cc(OC(=O)CCCC)c3c4nc5ccccc5n4c(CCCC)nc32)cc1 ZINC000008871246 553171724 /nfs/dbraw/zinc/17/17/24/553171724.db2.gz KDCDJUJZHNTTTG-UHFFFAOYSA-N 0 0 512.654 7.444 50 5 KKBARN O=C(c1ccc(Cl)cc1)[C@@H]1[C@H](c2ccc(Br)cc2)[C@H]([N+](=O)[O-])[C@H]2C=Cc3ccccc3N21 ZINC000008971492 553195258 /nfs/dbraw/zinc/19/52/58/553195258.db2.gz BVJVHLGHIWYVMX-YCAMKHIRSA-N 0 0 509.787 5.999 50 5 KKBARN Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc([N+](=O)[O-])cc4Cl)c(Cl)c3n2)cc1 ZINC000009035790 553202074 /nfs/dbraw/zinc/20/20/74/553202074.db2.gz GHVCQYLBLLQJJN-UHFFFAOYSA-N 0 0 510.259 6.191 50 5 KKBARN CCCCCOC(=O)c1c2nc3ccccc3nc2n(CCCC)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000009330599 553242671 /nfs/dbraw/zinc/24/26/71/553242671.db2.gz MGXYTIBAUBOETH-FOCLMDBBSA-N 0 0 529.597 6.292 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000009349624 553245022 /nfs/dbraw/zinc/24/50/22/553245022.db2.gz XROAXZMEDVJKCF-NJDAHSKKSA-N 0 0 502.285 5.092 50 5 KKBARN CC1CCN(CCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1 ZINC000009375519 553251370 /nfs/dbraw/zinc/25/13/70/553251370.db2.gz UWFMYMJQYSBKMP-UHFFFAOYSA-N 0 0 509.650 6.382 50 5 KKBARN Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3[C@@H]2c2cccc(OCc3ccccc3)c2)no1 ZINC000009449086 553265700 /nfs/dbraw/zinc/26/57/00/553265700.db2.gz LWTDVDJCEYGYNM-NDEPHWFRSA-N 0 0 514.537 6.571 50 5 KKBARN CC[C@]1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)c5ccc([N+](=O)[O-])cc5)nnc4c23)CO1 ZINC000009453257 553266176 /nfs/dbraw/zinc/26/61/76/553266176.db2.gz ROOMVTFEJZPEKB-JOCHJYFZSA-N 0 0 515.642 5.186 50 5 KKBARN CC1(C)Cc2c(sc3nc(SCC(=O)c4ccc([N+](=O)[O-])cc4)n(-c4ccccc4)c(=O)c23)CO1 ZINC000009488394 553273103 /nfs/dbraw/zinc/27/31/03/553273103.db2.gz QBROZUYYXYMGQL-UHFFFAOYSA-N 0 0 507.593 5.182 50 5 KKBARN O=C(CCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000009543559 553277973 /nfs/dbraw/zinc/27/79/73/553277973.db2.gz GHVWRKLYFGBLKJ-UHFFFAOYSA-N 0 0 517.321 5.839 50 5 KKBARN CCOc1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000009543572 553278142 /nfs/dbraw/zinc/27/81/42/553278142.db2.gz BZHAGXLNFCUXIN-UHFFFAOYSA-N 0 0 506.511 5.321 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009601713 553286794 /nfs/dbraw/zinc/28/67/94/553286794.db2.gz ZMXHFIWEYLGTRJ-OAQYLSRUSA-N 0 0 516.623 5.432 50 5 KKBARN COc1c(C)cccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000009934608 553318030 /nfs/dbraw/zinc/31/80/30/553318030.db2.gz CKYWOUQKWSDISI-DJVZTSSTSA-N 0 0 532.685 5.891 50 5 KKBARN CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3ccc(Br)cc3)cc21 ZINC000011852760 553345671 /nfs/dbraw/zinc/34/56/71/553345671.db2.gz DIMUYHUWPHAIOR-UHFFFAOYSA-N 0 0 587.404 5.624 50 5 KKBARN Cc1cc(OC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc2oc(=O)c3ccccc3c12 ZINC000011865698 553346766 /nfs/dbraw/zinc/34/67/66/553346766.db2.gz MXYHDTKLOSYDAU-SANMLTNESA-N 0 0 507.542 5.698 50 5 KKBARN O=C(COC(=O)c1c2ccccc2cc2ccccc21)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000012312208 553358061 /nfs/dbraw/zinc/35/80/61/553358061.db2.gz OTDPJFIPWKBSLW-SANMLTNESA-N 0 0 508.961 6.774 50 5 KKBARN O=C(NCCCCCCCCCCNC(=O)Nc1cccc([N+](=O)[O-])c1)Nc1cccc([N+](=O)[O-])c1 ZINC000012428902 553366280 /nfs/dbraw/zinc/36/62/80/553366280.db2.gz GTPPVQKUTPZRKZ-UHFFFAOYSA-N 0 0 500.556 5.567 50 5 KKBARN O=C(COC(=O)c1ccccc1NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000012524370 553383381 /nfs/dbraw/zinc/38/33/81/553383381.db2.gz LEOGOJPWBIZCFI-UHFFFAOYSA-N 0 0 501.539 5.267 50 5 KKBARN CCn1c2ccccc2c2cc([P@@](=Nc3cc([N+](=O)[O-])ccc3C)(N3CCCCC3)C(C)(C)C)ccc21 ZINC000012524750 553383696 /nfs/dbraw/zinc/38/36/96/553383696.db2.gz YNVMDAYCACUVTR-DIPNUNPCSA-N 0 0 516.626 8.389 50 5 KKBARN Cc1nn(C)c(Nc2ccccc2)c1C(c1c(C)nn(C)c1Nc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000012555474 553393303 /nfs/dbraw/zinc/39/33/03/553393303.db2.gz MHHWBQDVZGLOIH-UHFFFAOYSA-N 0 0 507.598 6.346 50 5 KKBARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cc(-c2ccc(Br)cc2)nc2ccccc21 ZINC000012584085 553399502 /nfs/dbraw/zinc/39/95/02/553399502.db2.gz YIPZGCHDWXYUFP-UHFFFAOYSA-N 0 0 505.353 6.435 50 5 KKBARN Cc1ccc(NC(=O)[C@H](OC(=O)c2cc(-c3ccncc3)nc3ccccc32)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012620215 553403375 /nfs/dbraw/zinc/40/33/75/553403375.db2.gz BNBZEQHIRVHMBG-MUUNZHRXSA-N 0 0 518.529 6.050 50 5 KKBARN C[C@H](Sc1nnc(-c2c[nH]c3ccccc32)n1-c1ccc(Cl)cc1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000012749270 553420578 /nfs/dbraw/zinc/42/05/78/553420578.db2.gz RAVPQDJFEQMYBS-HNNXBMFYSA-N 0 0 518.986 6.097 50 5 KKBARN Cc1ccc(NC(=O)N2[C@@H](c3ccccc3)COC23CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC3)cc1 ZINC000012954852 553429374 /nfs/dbraw/zinc/42/93/74/553429374.db2.gz LZRPHMIOPCZCDG-XMMPIXPASA-N 0 0 585.539 6.432 50 5 KKBARN O=C(Nc1cc(OCc2ccccc2)c(Cl)cc1Cl)c1sccc1Oc1ccc([N+](=O)[O-])cc1F ZINC000012960067 553430534 /nfs/dbraw/zinc/43/05/34/553430534.db2.gz WPPVYMVBPNEULI-UHFFFAOYSA-N 0 0 533.364 7.726 50 5 KKBARN Cc1ccccc1N1CCN([C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)CC1 ZINC000013098811 553447351 /nfs/dbraw/zinc/44/73/51/553447351.db2.gz LEOGLHJSBZGYCG-XMMPIXPASA-N 0 0 509.404 5.168 50 5 KKBARN O=C(CSc1ncnc2sccc21)O[C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000013101489 553447707 /nfs/dbraw/zinc/44/77/07/553447707.db2.gz YGAKGYOYBFINPP-IBGZPJMESA-N 0 0 514.972 5.268 50 5 KKBARN CC(C)(C)c1ccc(N(CCN2C(=O)c3cccc4cccc(c43)C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000013301859 553457845 /nfs/dbraw/zinc/45/78/45/553457845.db2.gz YZTLDKVMLSUFTH-UHFFFAOYSA-N 0 0 521.573 5.989 50 5 KKBARN Cc1cccc2c(=O)c3c(O)cc(OC(=O)[C@@H](NC(=O)OCc4ccccc4)c4ccccc4)cc3oc12 ZINC000013591439 553477018 /nfs/dbraw/zinc/47/70/18/553477018.db2.gz VEABXIZFGGXKBL-SANMLTNESA-N 0 0 509.514 5.533 50 5 KKBARN Cc1c(-c2cc(C(F)(F)F)nc3sc4c5nc(COc6ccccc6C)nn5cnc4c32)cnn1C ZINC000013644626 553479736 /nfs/dbraw/zinc/47/97/36/553479736.db2.gz KJLZPDBRGCAURT-UHFFFAOYSA-N 0 0 509.517 5.502 50 5 KKBARN Oc1c2c(c(O)n1-c1ccc(Cl)cc1)[C@H](c1c3ccccc3cc3ccccc31)N(c1ccccc1)O2 ZINC000013758547 553488505 /nfs/dbraw/zinc/48/85/05/553488505.db2.gz XOGFVUWLFDJLNB-SSBOKUKZSA-N 0 0 504.973 6.698 50 5 KKBARN CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@]2(CCC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1 ZINC000013785492 553490434 /nfs/dbraw/zinc/49/04/34/553490434.db2.gz MKNSIIRBWFEISX-MUUNZHRXSA-N 0 0 513.623 6.532 50 5 KKBARN Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)OCC(=O)Nc3ccc(C)cc3[N+](=O)[O-])c12 ZINC000014359347 553513422 /nfs/dbraw/zinc/51/34/22/553513422.db2.gz XAPZOXYXTXUUIH-UHFFFAOYSA-N 0 0 521.533 5.408 50 5 KKBARN CC(C)CCNC(=O)C(=Cc1ccc(Oc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1)C(=O)NCCC(C)C ZINC000014359849 553513618 /nfs/dbraw/zinc/51/36/18/553513618.db2.gz YROLMZYVJHBETI-UHFFFAOYSA-N 0 0 523.674 6.393 50 5 KKBARN Cc1ccc(OCc2nnc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n2Cc2ccccc2)cc1C ZINC000015231411 553530107 /nfs/dbraw/zinc/53/01/07/553530107.db2.gz FFIYKUAGOZJOBI-UHFFFAOYSA-N 0 0 514.529 6.600 50 5 KKBARN O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000015945970 553544154 /nfs/dbraw/zinc/54/41/54/553544154.db2.gz MFRBCPSCIRWOGG-UHFFFAOYSA-N 0 0 513.881 5.101 50 5 KKBARN CC1CCN(CC(=O)Nc2sc3c(c2C(=O)Nc2cccc([N+](=O)[O-])c2)CC[C@@H](C(C)(C)C)C3)CC1 ZINC000015946696 553544707 /nfs/dbraw/zinc/54/47/07/553544707.db2.gz OOEBAISIBCNEQL-GOSISDBHSA-N 0 0 512.676 5.730 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](OC(=O)C1(c2ccc(Cl)cc2)CCCC1)c1ccccc1 ZINC000015979134 553548179 /nfs/dbraw/zinc/54/81/79/553548179.db2.gz DDYOAVASRJBZRB-QHCPKHFHSA-N 0 0 513.377 6.637 50 5 KKBARN O=C(N[C@@H](NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 ZINC000016052820 553555211 /nfs/dbraw/zinc/55/52/11/553555211.db2.gz HLCDNLNLQNYZTK-NRFANRHFSA-N 0 0 555.846 5.665 50 5 in-vitro KKBARN CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016433020 553563530 /nfs/dbraw/zinc/56/35/30/553563530.db2.gz QYPHRJQONFBGBN-UHFFFAOYSA-N 0 0 515.545 5.468 50 5 KKBARN Cc1nn(-c2ccccc2)c(OC(=O)C23CC4CC(CC(C4)C2)C3)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016976812 553585845 /nfs/dbraw/zinc/58/58/45/553585845.db2.gz ABAYWAXAERSDTL-UHFFFAOYSA-N 0 0 521.595 5.044 50 5 KKBARN Cc1cccc(C)c1N(C(=O)c1ccc(Cl)cc1)C(=O)[C@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000020123662 553590945 /nfs/dbraw/zinc/59/09/45/553590945.db2.gz FGTNQBUVJFZLPJ-VWLOTQADSA-N 0 0 507.974 5.112 50 5 KKBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc(F)cc3Cl)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020133935 553592601 /nfs/dbraw/zinc/59/26/01/553592601.db2.gz RPQTWTBRSHNUHX-IBGZPJMESA-N 0 0 503.943 5.123 50 5 KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)COc5ccc6c(c5)oc(=O)c5ccccc65)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1 ZINC000070665224 553596086 /nfs/dbraw/zinc/59/60/86/553596086.db2.gz HCSFRBRVRMVEBY-RVWIWHEQSA-N 0 0 652.916 10.668 50 5 biogenic KKBARN CC1CCC2(CC1)N=C(c1ccc(Cl)cc1Cl)C(=S)N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000020152353 553596248 /nfs/dbraw/zinc/59/62/48/553596248.db2.gz RTDMMMYYBOJAGJ-UHFFFAOYSA-N 0 0 510.830 6.734 50 5 KKBARN CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000070666063 553597971 /nfs/dbraw/zinc/59/79/71/553597971.db2.gz MCSXGHLTXBACQB-NPFYMRIQSA-N 0 0 535.769 9.162 50 5 biogenic KKBARN CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12C(c1ccc([N+](=O)[O-])cc1)[C@@]21C(C)=NN(c2ccc(C)cc2)C1=O ZINC000017993324 553601339 /nfs/dbraw/zinc/60/13/39/553601339.db2.gz COQYXQQDYVMWJJ-LNFXKIIUSA-N 0 0 507.550 5.127 50 5 KKBARN COc1cc2ncc3c(-c4cccc(Br)c4)nn(-c4cccc([N+](=O)[O-])c4)c3c2cc1OC ZINC000020183640 553605334 /nfs/dbraw/zinc/60/53/34/553605334.db2.gz JRBHUHVVOXVLQU-UHFFFAOYSA-N 0 0 505.328 5.929 50 5 KKBARN CC1(C)Cc2c3c(nc(N4CCOCC4)c2CO1)sc1c3ncnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000020266354 553630396 /nfs/dbraw/zinc/63/03/96/553630396.db2.gz WFRXHOYEYMXIAW-UHFFFAOYSA-N 0 0 523.640 5.128 50 5 KKBARN CN1CCc2c(sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2-c2nc3ccccc3s2)C1 ZINC000019942367 553645818 /nfs/dbraw/zinc/64/58/18/553645818.db2.gz LFXWOVCYMBOCPQ-UHFFFAOYSA-N 0 0 506.634 6.388 50 5 KKBARN COc1cc(-c2c3oc4c(ccc(O)c4C)c3nc3c2c(=O)[nH]n3C2CCCCCCC2)cc2c1OCCO2 ZINC000079502102 553672861 /nfs/dbraw/zinc/67/28/61/553672861.db2.gz QDCHIDGQDCVHIC-UHFFFAOYSA-N 0 0 529.593 6.783 50 5 KKBARN Cc1ccc(-n2ncc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000020575947 553675535 /nfs/dbraw/zinc/67/55/35/553675535.db2.gz MKILONRFUZGJCL-UHFFFAOYSA-N 0 0 523.565 5.595 50 5 KKBARN O=C(NC1CCCCC1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(C1CCCCC1)c2=O ZINC000020102114 553687299 /nfs/dbraw/zinc/68/72/99/553687299.db2.gz UJNLIJQOSUWHLK-UHFFFAOYSA-N 0 0 520.655 6.165 50 5 KKBARN COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000020108201 553691154 /nfs/dbraw/zinc/69/11/54/553691154.db2.gz LJJRQTOIMINIMH-LJAQVGFWSA-N 0 0 525.561 5.714 50 5 KKBARN CCN=c1cc2oc3cc(NCC)c(C)cc3c(CCC(=O)NCCCCCNC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@@H]34)c-2cc1C ZINC000087515668 553693256 /nfs/dbraw/zinc/69/32/56/553693256.db2.gz VWNYWMQTGMMBAE-XEXOTAAQSA-N 0 0 676.928 5.568 50 5 in-vitro KKBARN Cc1cccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccccc2)[C@@H]3c2ccccc2[N+](=O)[O-])c1 ZINC000020940609 553704660 /nfs/dbraw/zinc/70/46/60/553704660.db2.gz UWJGRLPHMMMIDF-VWLOTQADSA-N 0 0 508.538 5.280 50 5 KKBARN Cc1cc(C)cc(-n2c(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)c2=O)c57)c(=O)n(-c2cc(C)cc(C)c2)c6=O)c1 ZINC000095618164 553705982 /nfs/dbraw/zinc/70/59/82/553705982.db2.gz FDXVHZCFTCIKDD-UHFFFAOYSA-N 0 0 598.658 7.175 50 5 endogenous,in-man KKBARN Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@@H](N(Cc1ccccc1)Cc1ccccc1)C(Cl)(Cl)Cl ZINC000095681901 553707963 /nfs/dbraw/zinc/70/79/63/553707963.db2.gz FEELVKXQLZRVSE-NRFANRHFSA-N 0 0 540.835 5.225 50 5 KKBARN CCCCCCOc1ccc(C=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000095682053 553708239 /nfs/dbraw/zinc/70/82/39/553708239.db2.gz FPYFDRLVJKETIJ-UHFFFAOYSA-N 0 0 534.481 6.848 50 5 KKBARN CCOc1ccc(N=[P@](Oc2cccc(Br)c2)(c2ccc(C)o2)C(C)(C)C)c([N+](=O)[O-])c1 ZINC000021487137 553710199 /nfs/dbraw/zinc/71/01/99/553710199.db2.gz GYXJJLSMDMRONT-YTTGMZPUSA-N 0 0 521.348 7.608 50 5 KKBARN COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095747869 553712631 /nfs/dbraw/zinc/71/26/31/553712631.db2.gz FYQSGYSOFLQAGA-UHFFFAOYSA-N 0 0 560.201 5.374 50 5 KKBARN O=C(O/C(=C1/CCC(Sc2ccccc2[N+](=O)[O-])=C1N1CCOCC1)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000096022416 553721304 /nfs/dbraw/zinc/72/13/04/553721304.db2.gz BRZSPFGFESZFQV-NFFVHWSESA-N 0 0 604.597 6.109 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccc(Br)cc3)CCC[C@@H]2[C@H]1c1ccc(Br)cc1 ZINC000096022817 553722779 /nfs/dbraw/zinc/72/27/79/553722779.db2.gz ZDNBRCBWQVHZMF-UCNGGQBMSA-N 0 0 629.736 8.210 50 5 KKBARN O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccc(Cl)cc2)c1)NCc1ccco1 ZINC000096278169 553734597 /nfs/dbraw/zinc/73/45/97/553734597.db2.gz ARTZEBFUPHMUGF-DEOSSOPVSA-N 0 0 515.953 6.953 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1)NCc1ccncc1 ZINC000096277936 553734601 /nfs/dbraw/zinc/73/46/01/553734601.db2.gz CJRVREZBLFCOTR-HHHXNRCGSA-N 0 0 508.553 5.970 50 5 KKBARN Cc1ccc(C(=O)N2CCc3nc(N4CCC(C)CC4)nc(Oc4ccc(F)c(F)c4)c3C2)cc1[N+](=O)[O-] ZINC000096281915 553737809 /nfs/dbraw/zinc/73/78/09/553737809.db2.gz BZVOQNYIRNEIMY-UHFFFAOYSA-N 0 0 523.540 5.199 50 5 KKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl ZINC000096286805 553737829 /nfs/dbraw/zinc/73/78/29/553737829.db2.gz WIABXWRYZWPBRD-GIJQJNRQSA-N 0 0 500.294 5.040 50 5 KKBARN CC(C)C(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000096288685 553740562 /nfs/dbraw/zinc/74/05/62/553740562.db2.gz BBXMEYPGZKIVER-UHFFFAOYSA-N 0 0 518.017 5.530 50 5 KKBARN Cc1ccc(C)c(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)C5CC5)CC4)n3c2)c1 ZINC000096293682 553747042 /nfs/dbraw/zinc/74/70/42/553747042.db2.gz HKDCOGYBFZYCJE-UHFFFAOYSA-N 0 0 509.610 5.248 50 5 KKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cnn4c3N[C@H](c3ccccc3)C[C@@H]4C(F)F)nc12 ZINC000022825583 553752824 /nfs/dbraw/zinc/75/28/24/553752824.db2.gz LWXWOEDQRNVEOK-DLBZAZTESA-N 0 0 502.554 5.731 50 5 KKBARN Cc1ccccc1Oc1cc(NC(=O)Cn2cc([N+](=O)[O-])nc2[N+](=O)[O-])cc(Oc2ccccc2C)c1 ZINC000096592449 553756387 /nfs/dbraw/zinc/75/63/87/553756387.db2.gz FITABMAGJOOWEP-UHFFFAOYSA-N 0 0 503.471 5.540 50 5 KKBARN Cc1c(Cl)ccc2c(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc(-c3ccc(Br)cc3)nc12 ZINC000097945959 553775665 /nfs/dbraw/zinc/77/56/65/553775665.db2.gz HQISVISWCCAKTM-UHFFFAOYSA-N 0 0 539.769 6.574 50 5 KKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)c3cc(Br)ccc3n2)cc1 ZINC000097948899 553797608 /nfs/dbraw/zinc/79/76/08/553797608.db2.gz ANBBJCZVOLXABK-UHFFFAOYSA-N 0 0 613.420 7.413 50 5 KKBARN O=c1cc(Cl)c2cc(Oc3ccc(Br)cc3)c3c(=O)cc(Cl)c4cc(Oc5ccc(Br)cc5)c1c2c43 ZINC000097950562 553804785 /nfs/dbraw/zinc/80/47/85/553804785.db2.gz SYAMINPEKDBFQU-UHFFFAOYSA-N 0 0 643.114 9.159 50 5 KKBARN CCc1ccc(C2=NN(c3ccccc3)[C@@]3(C=C2)SC(c2ccc([N+](=O)[O-])cc2)=NN3c2ccccc2)cc1 ZINC000097951135 553807211 /nfs/dbraw/zinc/80/72/11/553807211.db2.gz RGXFWOACSYKXFI-WJOKGBTCSA-N 0 0 531.641 7.207 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1 ZINC000097951121 553807259 /nfs/dbraw/zinc/80/72/59/553807259.db2.gz VFRGDNPQURWOIZ-VWLOTQADSA-N 0 0 548.422 5.948 50 5 KKBARN O=[N+]([O-])c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000025576860 553810671 /nfs/dbraw/zinc/81/06/71/553810671.db2.gz AMHLHGDZHMQRIQ-AOYPEHQESA-N 0 0 500.352 6.753 50 5 KKBARN CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@]2(CCC(c3cc(C)ccc3C)=NN2c2ccccc2)S1 ZINC000097951754 553811152 /nfs/dbraw/zinc/81/11/52/553811152.db2.gz HEKFVSFGBWYDGC-MUUNZHRXSA-N 0 0 529.622 6.000 50 5 KKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000025579138 553811470 /nfs/dbraw/zinc/81/14/70/553811470.db2.gz OVODMNZEXGRHSF-HYBUGGRVSA-N 0 0 510.344 5.617 50 5 KKBARN CCCCc1nc2sc3c4nnc(SCc5ccc(Br)cc5)n4cnc3c2c2c1CCC2 ZINC000097952257 553814411 /nfs/dbraw/zinc/81/44/11/553814411.db2.gz QMRWARIWFILTFK-UHFFFAOYSA-N 0 0 524.513 6.773 50 5 KKBARN O=C(O/C(=C/c1nccn1Cc1ccccc1Cl)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000027519873 553826649 /nfs/dbraw/zinc/82/66/49/553826649.db2.gz DWGIHXLZZUUVLO-HZHRSRAPSA-N 0 0 504.886 5.756 50 5 KKBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(F)c(Cl)c2)c(Cl)c1 ZINC000027521596 553827651 /nfs/dbraw/zinc/82/76/51/553827651.db2.gz JOCLGTSDPQEMEX-UFFVCSGVSA-N 0 0 504.301 5.459 50 5 KKBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C)cc1Br ZINC000027522008 553828448 /nfs/dbraw/zinc/82/84/48/553828448.db2.gz LTXDWPMCEGCBOS-STZFKDTASA-N 0 0 510.344 5.084 50 5 KKBARN O=C(Nn1c(=O)c2ccccc2nc1-c1cccc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000027527328 553830017 /nfs/dbraw/zinc/83/00/17/553830017.db2.gz VONNKAQHHSCYRX-UHFFFAOYSA-N 0 0 513.513 5.571 50 5 KKBARN O=C(CCCn1c2ccccc2c(=O)c2ccccc21)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1 ZINC000027534149 553832623 /nfs/dbraw/zinc/83/26/23/553832623.db2.gz AYJOYXWXWQBOKF-UHFFFAOYSA-N 0 0 511.509 6.413 50 5 KKBARN CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000097956695 553840787 /nfs/dbraw/zinc/84/07/87/553840787.db2.gz OHJHEUVFWKIZNW-QFIPXVFZSA-N 0 0 527.514 5.237 50 5 KKBARN Cc1ccc(-c2nn(-c3cc(N4CCN(C(=O)c5cccc(F)c5)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1 ZINC000029492452 553845777 /nfs/dbraw/zinc/84/57/77/553845777.db2.gz QPUYFUKDZINVHS-UHFFFAOYSA-N 0 0 563.589 5.371 50 5 KKBARN O=c1c2ccc3c4ccc5c6ccc(Cl)cc6c(=O)c6ccc(c7ccc(c8ccc(Cl)cc18)c2c37)c4c65 ZINC000029493172 553846370 /nfs/dbraw/zinc/84/63/70/553846370.db2.gz DCRJAUKEOAHQJI-UHFFFAOYSA-N 0 0 525.390 9.253 50 5 KKBARN CCN(CC)S(=O)(=O)c1ccc(-c2csc(N3N=C(c4cccc([N+](=O)[O-])c4)C[C@H]3c3ccc(F)cc3)n2)cc1 ZINC000097966071 553906782 /nfs/dbraw/zinc/90/67/82/553906782.db2.gz XATWFXXWAHWBCK-MHZLTWQESA-N 0 0 579.679 6.244 50 5 KKBARN Cc1cc(C)cc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nc3cc(C(=O)NC(C)C)ccc3c2=O)c1 ZINC000033077666 553906884 /nfs/dbraw/zinc/90/68/84/553906884.db2.gz JXFPYJAOUUHBCU-UHFFFAOYSA-N 0 0 502.596 5.341 50 5 KKBARN O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)[C@@]3(S2)c2ccccc2C(c2ccc(Br)cc2)=NN3c2ccccc2)cc1 ZINC000033353244 553923800 /nfs/dbraw/zinc/92/38/00/553923800.db2.gz ZTUUNUDRSMHZMK-MGBGTMOVSA-N 0 0 632.543 8.355 50 5 KKBARN CC(=O)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033354525 553930274 /nfs/dbraw/zinc/93/02/74/553930274.db2.gz GKRNERMLJRRUKE-HSZRJFAPSA-N 0 0 531.366 5.563 50 5 KKBARN O=C1c2ccccc2C(=O)N1c1cccc(-c2csc(N3N=C(c4cccc([N+](=O)[O-])c4)C[C@@H]3c3ccc(F)cc3)n2)c1 ZINC000033355106 553933200 /nfs/dbraw/zinc/93/32/00/553933200.db2.gz IFXXQWWGWVONDK-GDLZYMKVSA-N 0 0 589.608 7.014 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)c1ccccc1C(c1ccc(Cl)cc1)=NN2c1ccccc1 ZINC000033355200 553933774 /nfs/dbraw/zinc/93/37/74/553933774.db2.gz XXAJFFPWRNSKLM-LJAQVGFWSA-N 0 0 554.031 6.787 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)c1ccccc1C(c1ccc(Cl)cc1)=NN2c1ccccc1 ZINC000033355201 553933783 /nfs/dbraw/zinc/93/37/83/553933783.db2.gz XXAJFFPWRNSKLM-GDLZYMKVSA-N 0 0 554.031 6.787 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000033355539 553935312 /nfs/dbraw/zinc/93/53/12/553935312.db2.gz DDONAZSYZANWSZ-FWESEHMYSA-N 0 0 702.608 6.588 50 5 KKBARN CC(=O)N1N=C(c2ccc(OCc3ccccc3Cl)cc2)O[C@H]1Cn1c2ccccc2c(=O)c2ccccc21 ZINC000033355866 553937574 /nfs/dbraw/zinc/93/75/74/553937574.db2.gz KGAVMUKOVWUMGX-LJAQVGFWSA-N 0 0 538.003 5.954 50 5 KKBARN O=C(c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@]2=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000033356411 553941124 /nfs/dbraw/zinc/94/11/24/553941124.db2.gz ZUJXLBFPBCBPFZ-WBCKFURZSA-N 0 0 601.084 5.538 50 5 KKBARN O=C(NCc1ccccc1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(-c1ccccc1)c2=O ZINC000033356520 553942352 /nfs/dbraw/zinc/94/23/52/553942352.db2.gz RGUDOMOKUBHGIT-UHFFFAOYSA-N 0 0 522.586 5.516 50 5 KKBARN Cc1c(C(=O)Nc2ccccc2C(F)(F)F)sc2nc(SCc3cccc([N+](=O)[O-])c3)n(Cc3ccccc3)c(=O)c12 ZINC000033356559 553942426 /nfs/dbraw/zinc/94/24/26/553942426.db2.gz YSLOMCFMELWLLC-UHFFFAOYSA-N 0 0 610.639 7.286 50 5 KKBARN O=C(Nc1c2ccccc2nc2ccccc21)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O ZINC000033356596 553942818 /nfs/dbraw/zinc/94/28/18/553942818.db2.gz MLPAGYMFKAHKRP-UHFFFAOYSA-N 0 0 604.087 6.709 50 5 KKBARN Cc1nn(CCCC(=O)Nc2cc(Oc3ccc4oc5c(c4c3)CCCC5)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-] ZINC000033357425 553948071 /nfs/dbraw/zinc/94/80/71/553948071.db2.gz YHTJUOTZFPVHCZ-UHFFFAOYSA-N 0 0 533.541 6.153 50 5 KKBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc(-c4nnc(-c5ccccc5)o4)cc3)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033357618 553949691 /nfs/dbraw/zinc/94/96/91/553949691.db2.gz YQUNWNFCVFMSCD-RUZDIDTESA-N 0 0 595.641 6.048 50 5 KKBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc(-c4ccccc4)cc3)nn2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000033357614 553949748 /nfs/dbraw/zinc/94/97/48/553949748.db2.gz KCUYTQOYVPXSFY-RUZDIDTESA-N 0 0 527.606 5.998 50 5 KKBARN CCOC(=O)CC(=O)CSc1nc2c(sc(=S)n2-c2ccc(OCC)cc2)c2nc3ccccc3n21 ZINC000033357921 553951909 /nfs/dbraw/zinc/95/19/09/553951909.db2.gz HDSCXZAEOLMIHS-UHFFFAOYSA-N 0 0 538.676 5.630 50 5 KKBARN Cc1c(Cl)cccc1N1C(=O)[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H]1c1cccc(Br)c1 ZINC000033358491 553956105 /nfs/dbraw/zinc/95/61/05/553956105.db2.gz WGCBPMYDURRHFO-NHCUHLMSSA-N 0 0 540.757 5.072 50 5 KKBARN Cc1c(Cl)cccc1N1C(=O)[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H]1c1cccc(Br)c1 ZINC000033358492 553956178 /nfs/dbraw/zinc/95/61/78/553956178.db2.gz WGCBPMYDURRHFO-SFTDATJTSA-N 0 0 540.757 5.072 50 5 KKBARN O=[N+]([O-])c1ccc2nc(Nc3ccc(Br)cc3)c(Nc3ccc(Br)cc3)nc2c1 ZINC000033358518 553956266 /nfs/dbraw/zinc/95/62/66/553956266.db2.gz DHAUSORYMSJREF-UHFFFAOYSA-N 0 0 515.165 6.550 50 5 KKBARN O=C(c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097971280 553962046 /nfs/dbraw/zinc/96/20/46/553962046.db2.gz GONMSONKEHLAPM-CCDXSZQJSA-N 0 0 657.104 7.426 50 5 KKBARN O=C(COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1cccc([N+](=O)[O-])c1)NCc1cccs1 ZINC000033538247 553962056 /nfs/dbraw/zinc/96/20/56/553962056.db2.gz RDBPJYXIQAUVRI-RGEXLXHISA-N 0 0 513.575 5.555 50 5 KKBARN O=C(c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097971278 553962058 /nfs/dbraw/zinc/96/20/58/553962058.db2.gz GONMSONKEHLAPM-LQMYPEKXSA-N 0 0 657.104 7.426 50 5 KKBARN O=C(COC(=O)c1ccc([N+](=O)[O-])o1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000097979937 553983620 /nfs/dbraw/zinc/98/36/20/553983620.db2.gz LWMNBOFUVOGBED-ORKZNYJLSA-N 0 0 521.476 5.446 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C\c3ccc(Br)cc3)CCC[C@@H]2[C@@H]1c1ccc(Br)cc1 ZINC000097982716 554005148 /nfs/dbraw/zinc/00/51/48/554005148.db2.gz OOCCWTBJFYDRNB-OXMMHQGISA-N 0 0 629.736 8.210 50 5 KKBARN O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097983843 554012302 /nfs/dbraw/zinc/01/23/02/554012302.db2.gz XXUYTCZNLKJVAE-PAIRRJQHSA-N 0 0 562.582 6.858 50 5 KKBARN O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097983844 554012425 /nfs/dbraw/zinc/01/24/25/554012425.db2.gz XXUYTCZNLKJVAE-OSBLPRQJSA-N 0 0 562.582 6.858 50 5 KKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](OC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cccnc1 ZINC000097984026 554013633 /nfs/dbraw/zinc/01/36/33/554013633.db2.gz PKTFPGQPPNKCBQ-ZJPZMDMLSA-N 0 0 699.826 8.830 50 5 KKBARN Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Sc5ccc(Br)cc5)cc([N+](=O)[O-])c4)c3N2)cc1 ZINC000097985356 554023126 /nfs/dbraw/zinc/02/31/26/554023126.db2.gz ZLGYBQFQIRSPMG-BJKOFHAPSA-N 0 0 632.462 7.926 50 5 KKBARN O=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000097994465 554031773 /nfs/dbraw/zinc/03/17/73/554031773.db2.gz XZFHOMDCLAEUPF-UHFFFAOYSA-N 0 0 527.444 5.219 50 5 KKBARN CCOc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1[N+](=O)[O-] ZINC000097995577 554036091 /nfs/dbraw/zinc/03/60/91/554036091.db2.gz ZSCILBMIGYCPRW-UHFFFAOYSA-N 0 0 522.517 6.306 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000097998474 554041757 /nfs/dbraw/zinc/04/17/57/554041757.db2.gz FAKLIXKZEZPFMC-UHFFFAOYSA-N 0 0 574.818 8.271 50 5 KKBARN COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)ccc2N(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1(C)C ZINC000097999690 554044866 /nfs/dbraw/zinc/04/48/66/554044866.db2.gz JXDFWRPWRCZAKO-UHFFFAOYSA-N 0 0 747.225 5.788 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F ZINC000097999675 554044891 /nfs/dbraw/zinc/04/48/91/554044891.db2.gz UJVLNYRBWUCZLT-ZEQRLZLVSA-N 0 0 615.971 7.777 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](c3ccc5c(c3)OCO5)N4)cc([N+](=O)[O-])c2)cc1 ZINC000097999847 554046207 /nfs/dbraw/zinc/04/62/07/554046207.db2.gz HUUKEYFCAKUFAJ-ATIYNZHBSA-N 0 0 611.533 6.624 50 5 KKBARN COc1c(Br)cc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000097999915 554047137 /nfs/dbraw/zinc/04/71/37/554047137.db2.gz WSXPUFFQKUOVSS-VVNKCDPRSA-N 0 0 653.352 5.761 50 5 KKBARN COc1cc2nc(-c3ccc4c(c3)C(=O)N(c3ccc(Sc5ccc([N+](=O)[O-])cc5)cc3)C4=O)oc(=O)c2cc1OC ZINC000098002556 554053330 /nfs/dbraw/zinc/05/33/30/554053330.db2.gz CXOYRIYHBOBHGP-UHFFFAOYSA-N 0 0 581.562 5.732 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3ccc(Br)o3)cc2C(F)(F)F)c1Br ZINC000098002702 554054225 /nfs/dbraw/zinc/05/42/25/554054225.db2.gz FGDHCPYWQHMFPH-UHFFFAOYSA-N 0 0 685.182 7.625 50 5 KKBARN COc1cccc(NC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2c3ccccc3cc3ccccc32)c1 ZINC000035686757 554063129 /nfs/dbraw/zinc/06/31/29/554063129.db2.gz VZLQTSYEGVYMCM-UHFFFAOYSA-N 0 0 520.629 7.296 50 5 KKBARN Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000035699985 554063672 /nfs/dbraw/zinc/06/36/72/554063672.db2.gz CSFYXIZTTFWSAD-UHFFFAOYSA-N 0 0 505.619 5.432 50 5 KKBARN O=C(c1ccc(Sc2nnc(CSCc3ccccc3)n2-c2ccccc2)c([N+](=O)[O-])c1)c1ccccn1 ZINC000098008009 554065362 /nfs/dbraw/zinc/06/53/62/554065362.db2.gz NYXRZULHHWPEJF-UHFFFAOYSA-N 0 0 539.642 6.386 50 5 KKBARN O=C(CSc1nnc(-c2ccco2)n1-c1cc(C(F)(F)F)ccc1Cl)Nc1ccc([N+](=O)[O-])cc1 ZINC000098008158 554066645 /nfs/dbraw/zinc/06/66/45/554066645.db2.gz QVYXTFWTGFRYRN-UHFFFAOYSA-N 0 0 523.880 5.839 50 5 KKBARN Cc1ccc(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)N2CCN(c3ccccc3Cl)CC2)c(C)c1 ZINC000035727635 554068793 /nfs/dbraw/zinc/06/87/93/554068793.db2.gz DQXHJJQURIWPAR-UHFFFAOYSA-N 0 0 516.001 5.680 50 5 KKBARN COc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000098009879 554072119 /nfs/dbraw/zinc/07/21/19/554072119.db2.gz QTTYAPDAFFXMJB-UHFFFAOYSA-N 0 0 547.615 5.543 50 5 KKBARN COc1ccc(CCOc2nc(-c3ccco3)n(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)n2)cc1 ZINC000098009930 554072713 /nfs/dbraw/zinc/07/27/13/554072713.db2.gz KQRWUDPKYIHRHX-UHFFFAOYSA-N 0 0 525.521 5.318 50 5 KKBARN COc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccc([N+](=O)[O-])cc4)n3-c3ccccc3OC)cc2)cc1 ZINC000098010661 554073216 /nfs/dbraw/zinc/07/32/16/554073216.db2.gz MGWWMDVXSXKGOU-UHFFFAOYSA-N 0 0 567.627 6.404 50 5 KKBARN COc1ccc2c(c1)sc1nc(-c3ccc(C)cc3)c(CN3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)n21 ZINC000098010781 554074292 /nfs/dbraw/zinc/07/42/92/554074292.db2.gz ZNCOOIIPFUYGSF-UHFFFAOYSA-N 0 0 541.633 5.399 50 5 KKBARN CC(C)Oc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000035778002 554074364 /nfs/dbraw/zinc/07/43/64/554074364.db2.gz OEPZFDDYKJVGKE-UHFFFAOYSA-N 0 0 511.460 5.901 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)N(CCc1csc2nc(-c3ccc(Cl)cc3)cn12)Cc1ccco1 ZINC000035838639 554080097 /nfs/dbraw/zinc/08/00/97/554080097.db2.gz HWVRWBAXMLPVCW-UHFFFAOYSA-N 0 0 506.971 6.103 50 5 KKBARN C[C@@H](CCc1ccccc1)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872527 554087028 /nfs/dbraw/zinc/08/70/28/554087028.db2.gz LCUIMOACHFXQOV-SETSBSEESA-N 0 0 531.656 7.257 50 5 KKBARN C[C@H](CCc1ccccc1)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000035872526 554087068 /nfs/dbraw/zinc/08/70/68/554087068.db2.gz LCUIMOACHFXQOV-RNAHPLFWSA-N 0 0 531.656 7.257 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)N1CCC2(CC1)OCCO2 ZINC000035872517 554087086 /nfs/dbraw/zinc/08/70/86/554087086.db2.gz BANMDTUKYRVDHB-SANMLTNESA-N 0 0 525.605 5.485 50 5 KKBARN O=C(C[C@H](c1c[nH]c2ccccc21)c1cccc(C(F)(F)F)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035888567 554089400 /nfs/dbraw/zinc/08/94/00/554089400.db2.gz UGTODKBDYPSKCB-DEOSSOPVSA-N 0 0 522.527 5.966 50 5 KKBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000098016513 554102097 /nfs/dbraw/zinc/10/20/97/554102097.db2.gz JZCQKEFDLZLQFC-UHFFFAOYSA-N 0 0 528.012 5.567 50 5 KKBARN CCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(OC)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000098017005 554105565 /nfs/dbraw/zinc/10/55/65/554105565.db2.gz FDHYXGXDXFXDHA-UHFFFAOYSA-N 0 0 541.608 5.564 50 5 KKBARN CCOC(=O)[C@H]1CCCN(C(=O)C[C@@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2cccc(F)c2)C1 ZINC000098021386 554118461 /nfs/dbraw/zinc/11/84/61/554118461.db2.gz RBVOUJRNSYIGFW-RPLLCQBOSA-N 0 0 557.622 6.061 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2 ZINC000098021576 554119501 /nfs/dbraw/zinc/11/95/01/554119501.db2.gz XMGMOAZLECITOG-AREMUKBSSA-N 0 0 551.574 6.304 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NCc1cccc(C(F)(F)F)c1 ZINC000098022851 554119702 /nfs/dbraw/zinc/11/97/02/554119702.db2.gz LXLCTJOXWOCHBO-MHZLTWQESA-N 0 0 557.572 7.455 50 5 KKBARN C[C@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc4oc5ccccc5c4c3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000098043327 554126720 /nfs/dbraw/zinc/12/67/20/554126720.db2.gz MBEXQGHGNGMBSR-NRFANRHFSA-N 0 0 556.644 6.178 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6cc(C)c(Cl)c(C)c6)o5)nc34)c21 ZINC000098046186 554136447 /nfs/dbraw/zinc/13/64/47/554136447.db2.gz SEXOFPLUQNNVCE-UHFFFAOYSA-N 0 0 525.968 7.242 50 5 KKBARN COc1ccc(-c2nc3c4sc5nc(C(F)F)cc(C)c5c4ncn3n2)cc1COc1ccccc1Cl ZINC000098046260 554137322 /nfs/dbraw/zinc/13/73/22/554137322.db2.gz KQECKHFPHSHBDY-UHFFFAOYSA-N 0 0 537.979 7.041 50 5 KKBARN Cc1cc([N+](=O)[O-])nn1[C@H](C)c1nc2c3sc4nc(C(F)(F)F)cc(-c5ccco5)c4c3ncn2n1 ZINC000098046264 554137365 /nfs/dbraw/zinc/13/73/65/554137365.db2.gz KYOKUGUZAUCTOR-SNVBAGLBSA-N 0 0 514.449 5.188 50 5 KKBARN COc1ccc(Br)cc1[C@@H]1[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(C)c(Cl)c1 ZINC000098049883 554169847 /nfs/dbraw/zinc/16/98/47/554169847.db2.gz KOUNAHGNXJFINO-FGZHOGPDSA-N 0 0 570.783 5.080 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1-c1ccc(Cl)cc1Cl ZINC000100023470 554182795 /nfs/dbraw/zinc/18/27/95/554182795.db2.gz JPHIFKROCZUWQN-RUDMXATFSA-N 0 0 564.166 6.376 50 5 KKBARN COc1ccc2[nH]cc(/C=C/c3nc4ccc(I)cc4c(=O)n3-c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000100023886 554183040 /nfs/dbraw/zinc/18/30/40/554183040.db2.gz WRMANIVVZHPRHK-BIIKFXOESA-N 0 0 564.339 5.559 50 5 KKBARN O=c1c2ccccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1-c1cc(Br)ccc1Br ZINC000100026050 554183641 /nfs/dbraw/zinc/18/36/41/554183641.db2.gz BYLYENUKMJAWJF-DHZHZOJOSA-N 0 0 527.172 5.989 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1-n1c(=O)c2cc(I)ccc2nc1/C=C/c1ccc(Br)cc1 ZINC000100026509 554183844 /nfs/dbraw/zinc/18/38/44/554183844.db2.gz NSGQXVOAYSAUBO-VZUCSPMQSA-N 0 0 588.199 6.140 50 5 KKBARN O=C(Nc1ccc(Br)cc1)c1cc([N+](=O)[O-])c(Nc2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000100065595 554199789 /nfs/dbraw/zinc/19/97/89/554199789.db2.gz QZVHFSSRHCFEKX-UHFFFAOYSA-N 0 0 549.337 7.054 50 5 KKBARN Cc1ccc(N2C(=O)/C(=C\c3ccc(Br)cc3)S(=O)(=O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000100101894 554219915 /nfs/dbraw/zinc/21/99/15/554219915.db2.gz WMKOJWPGWDXIQM-LYRGBEMXSA-N 0 0 527.396 5.475 50 5 KKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3cccc(Br)c3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100134344 554226301 /nfs/dbraw/zinc/22/63/01/554226301.db2.gz WQANEFMAUXUJTE-HFESIUDZSA-N 0 0 567.528 6.337 50 5 KKBARN COc1ccc(CSc2nnc3c4c5c(sc4n4c(SCc6ccc(OC)cc6)nnc4n23)CO[C@@H](C(C)C)C5)cc1 ZINC000100158777 554233814 /nfs/dbraw/zinc/23/38/14/554233814.db2.gz ZUHKHWRBQWQDHD-HSZRJFAPSA-N 0 0 618.810 6.686 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000100189944 554244162 /nfs/dbraw/zinc/24/41/62/554244162.db2.gz KSJSHCABMFLGNC-ZGOFBEGVSA-N 0 0 557.628 5.090 50 5 KKBARN Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(COc4ccc(F)cc4F)o3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000100202491 554247204 /nfs/dbraw/zinc/24/72/04/554247204.db2.gz PAVWZMVCIPKGGW-LICLKQGHSA-N 0 0 583.525 6.011 50 5 KKBARN Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)cc2Br)cc1 ZINC000100236582 554258610 /nfs/dbraw/zinc/25/86/10/554258610.db2.gz GMUWUWASWHVOER-YDZHTSKRSA-N 0 0 582.432 5.920 50 5 KKBARN C[C@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100308349 554296961 /nfs/dbraw/zinc/29/69/61/554296961.db2.gz OLOPHTOKWFJOFF-CBKZDSQWSA-N 0 0 593.577 6.429 50 5 KKBARN O=C(c1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1 ZINC000100315235 554302698 /nfs/dbraw/zinc/30/26/98/554302698.db2.gz VDPSYGQWNHECRC-UHFFFAOYSA-N 0 0 529.822 5.585 50 5 KKBARN Nc1ccc(-c2c3ccc(n3)c(-c3ccc(N)cc3)c3ccc([nH]3)c(-c3ccc(N)cc3)c3ccc(n3)c(-c3ccc(N)cc3)c3ccc2[nH]3)cc1 ZINC000049778158 554325908 /nfs/dbraw/zinc/32/59/08/554325908.db2.gz REPFNYFEIOZRLM-UHFFFAOYSA-N 0 0 674.812 9.867 50 5 KKBARN Cc1ccc(-c2nn3c4ccc(NC(=O)CSc5nc6ccccc6s5)cc4nc3c3ccccc32)cc1 ZINC000050861495 554328068 /nfs/dbraw/zinc/32/80/68/554328068.db2.gz QMRAQTDEDVZJIL-UHFFFAOYSA-N 0 0 531.666 7.352 50 5 KKBARN CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000100343135 554328738 /nfs/dbraw/zinc/32/87/38/554328738.db2.gz AXQJTUVFSRRVIM-MFKUBSTISA-N 0 0 547.589 5.556 50 5 KKBARN Cc1cc(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2cccc(C(F)(F)F)c2)c(C)n1CCC(C)C ZINC000051103534 554329124 /nfs/dbraw/zinc/32/91/24/554329124.db2.gz QZJUPRANOVNLSE-UHFFFAOYSA-N 0 0 544.599 7.392 50 5 KKBARN O=C(Oc1ccccc1-c1ccccc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100347314 554330424 /nfs/dbraw/zinc/33/04/24/554330424.db2.gz DKXFUCWKILMVPM-UHFFFAOYSA-N 0 0 574.414 5.425 50 5 KKBARN CCCc1nc2sc3c(ncn4c(SCC(=O)Nc5ccc(Br)cc5)nnc34)c2c2c1CCCC2 ZINC000053306342 554334074 /nfs/dbraw/zinc/33/40/74/554334074.db2.gz MZXXZZWNNYEUNO-UHFFFAOYSA-N 0 0 567.538 6.212 50 5 KKBARN O=C1S/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000100358986 554339829 /nfs/dbraw/zinc/33/98/29/554339829.db2.gz HXYULFQIHZPWQT-WSDLNYQXSA-N 0 0 559.825 6.826 50 5 KKBARN CC(C)Oc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)c1 ZINC000100374715 554359313 /nfs/dbraw/zinc/35/93/13/554359313.db2.gz REMPQDLGZLRQSZ-KMRWNETISA-N 0 0 546.712 6.361 50 5 KKBARN Cc1ccc(-c2nn(-c3cc(N4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1 ZINC000100375217 554359446 /nfs/dbraw/zinc/35/94/46/554359446.db2.gz IQYXGDWTKOXQKX-UHFFFAOYSA-N 0 0 616.099 5.434 50 5 KKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)c3cc(C)ccc3n2)cc1 ZINC000100396991 554370762 /nfs/dbraw/zinc/37/07/62/554370762.db2.gz OSCLHRVEXDNURD-UHFFFAOYSA-N 0 0 548.551 6.959 50 5 KKBARN O=C(CCCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000100397037 554370876 /nfs/dbraw/zinc/37/08/76/554370876.db2.gz XNVWJXQNQLRRFK-UHFFFAOYSA-N 0 0 531.348 6.229 50 5 KKBARN Cc1cc(Br)cc2c(C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc(-c3ccccc3)nc12 ZINC000100397015 554370878 /nfs/dbraw/zinc/37/08/78/554370878.db2.gz GJXQNVKYJCLLME-UHFFFAOYSA-N 0 0 597.421 7.713 50 5 KKBARN Brc1c2ccccc2c(-c2c3ccccc3c(Br)c3ccccc32)c2ccccc12 ZINC000059075519 554371824 /nfs/dbraw/zinc/37/18/24/554371824.db2.gz NPNNLGXEAGTSRN-UHFFFAOYSA-N 0 0 512.244 9.491 50 5 KKBARN COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(-c5ccccc5)nc5ccccc54)nc3c2)cc1[N+](=O)[O-] ZINC000059211843 554385412 /nfs/dbraw/zinc/38/54/12/554385412.db2.gz CVSZPUYVMVWYKP-UHFFFAOYSA-N 0 0 575.606 6.754 50 5 KKBARN Cc1cc(N2C(=O)[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2cccc(Br)c2)ccc1Br ZINC000059523146 554404199 /nfs/dbraw/zinc/40/41/99/554404199.db2.gz WRCXULXDBPGGAV-SFTDATJTSA-N 0 0 585.208 5.181 50 5 KKBARN O=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)c2)CC1 ZINC000059596254 554408751 /nfs/dbraw/zinc/40/87/51/554408751.db2.gz HFQDLLKCMXADCA-UHFFFAOYSA-N 0 0 572.046 5.638 50 5 KKBARN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[P@@](=O)([O-])OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000059606225 554410201 /nfs/dbraw/zinc/41/02/01/554410201.db2.gz MWEZHNCHKXEIBJ-RWFZIKKDSA-O 0 0 552.801 8.236 50 5 biogenic KKBARN O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000059608576 554411570 /nfs/dbraw/zinc/41/15/70/554411570.db2.gz FOXPBOZQXSSIMC-UHFFFAOYSA-N 0 0 548.043 5.453 50 5 KKBARN O=C(Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100540282 554412792 /nfs/dbraw/zinc/41/27/92/554412792.db2.gz LAHZRBSNEXYHFF-UHFFFAOYSA-N 0 0 554.127 6.567 50 5 KKBARN CCOC(=O)c1c(/N=c2\oc3ccc4ccccc4c3cc2C(=O)Nc2cccc(C)c2)sc2c1CCCC2 ZINC000100554360 554415793 /nfs/dbraw/zinc/41/57/93/554415793.db2.gz SLPAJHCSNJGFQN-BVNFUTIRSA-N 0 0 536.653 7.496 50 5 KKBARN COc1ccc(C2=NN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](c3ccc(Br)cc3)C2)cc1 ZINC000100562283 554418364 /nfs/dbraw/zinc/41/83/64/554418364.db2.gz XXRPIMQQACYWKT-QFIPXVFZSA-N 0 0 525.315 5.266 50 5 KKBARN O=C(Nc1ccc(F)c(Cl)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000100563280 554418940 /nfs/dbraw/zinc/41/89/40/554418940.db2.gz GVJFKASYMQQEIX-JAIQZWGSSA-N 0 0 518.726 5.559 50 5 KKBARN COc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000059652167 554419553 /nfs/dbraw/zinc/41/95/53/554419553.db2.gz JRSFFFZVZODJLQ-UHFFFAOYSA-N 0 0 573.933 5.118 50 5 KKBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Br)c(C)c2)c(Cl)c1 ZINC000100566413 554419719 /nfs/dbraw/zinc/41/97/19/554419719.db2.gz FPVQAGYYJXRWFS-WSDLNYQXSA-N 0 0 544.789 5.737 50 5 KKBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(Cl)ccc1Cl ZINC000100567609 554420583 /nfs/dbraw/zinc/42/05/83/554420583.db2.gz GUPJDNVVMVUQQL-JMIUGGIZSA-N 0 0 520.756 5.973 50 5 KKBARN CCN(CC)C(=O)c1sc(NC(=S)Nc2cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c2)c(C(=O)OC)c1C ZINC000059758384 554428204 /nfs/dbraw/zinc/42/82/04/554428204.db2.gz MQPUZLCBQOEBKO-UHFFFAOYSA-N 0 0 580.582 5.321 50 5 KKBARN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000100656013 554437688 /nfs/dbraw/zinc/43/76/88/554437688.db2.gz LMAQIYCMSJFVFQ-BIAIOAHNSA-N 0 0 543.579 5.037 50 5 KKBARN COc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3)C[C@@H]2C)cc1 ZINC000100693811 554450520 /nfs/dbraw/zinc/45/05/20/554450520.db2.gz UKNXJQNIZVYFFY-GGECPBJPSA-N 0 0 547.611 6.830 50 5 KKBARN O=C(N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl)c1cccc(Br)c1 ZINC000100694304 554450522 /nfs/dbraw/zinc/45/05/22/554450522.db2.gz GPEFNKKFVGBUJB-AWEZNQCLSA-N 0 0 561.072 5.423 50 5 KKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 ZINC000100702635 554452269 /nfs/dbraw/zinc/45/22/69/554452269.db2.gz UPVKGOKZHABMRN-JTHBVZDNSA-N 0 0 533.209 7.081 50 5 KKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4cccs4)=NN32)c1 ZINC000100739198 554462152 /nfs/dbraw/zinc/46/21/52/554462152.db2.gz RSJWNQIHNYGAIO-XLIONFOSSA-N 0 0 535.217 6.424 50 5 KKBARN COc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OC(C)C)=C(C)NC(C)=C2C(=O)OC(C)C)cc1[N+](=O)[O-] ZINC000100740680 554462886 /nfs/dbraw/zinc/46/28/86/554462886.db2.gz WEQKCFSFSYTRGZ-UHFFFAOYSA-N 0 0 574.634 5.594 50 5 KKBARN O=C(C1=C2C(O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]2[C@H]2C=Cc3c4ccccc4ccc3N12)c1ccccc1 ZINC000100777586 554472182 /nfs/dbraw/zinc/47/21/82/554472182.db2.gz QHFYVXFTSTVDLU-SATIQFTFSA-N 0 0 549.970 5.674 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1-c1cccc(Cl)c1)N1CCCc2ccccc21 ZINC000100816737 554476784 /nfs/dbraw/zinc/47/67/84/554476784.db2.gz JSQSKCQTZVVABJ-UHFFFAOYSA-N 0 0 597.484 5.484 50 5 KKBARN CCCCn1c(CNC(=O)c2ccc([N+](=O)[O-])cc2)nnc1S[C@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 ZINC000100817301 554477721 /nfs/dbraw/zinc/47/77/21/554477721.db2.gz BHVJEVAEKZWQAQ-QGZVFWFLSA-N 0 0 614.750 5.153 50 5 KKBARN C[C@@H]1CC2=C(N=C3SC=C(c4cccc([N+](=O)[O-])c4)N3[C@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1 ZINC000100817571 554477934 /nfs/dbraw/zinc/47/79/34/554477934.db2.gz GWLCTGUEUKEYNQ-TVYMILRESA-N 0 0 527.596 8.099 50 5 KKBARN CCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc23)sc2c1CCCC2 ZINC000100820166 554479341 /nfs/dbraw/zinc/47/93/41/554479341.db2.gz OIVUXRDYQCNVDU-UHFFFAOYSA-N 0 0 606.726 5.827 50 5 KKBARN O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccc(Cl)cc4)[C@H](c4ccc(Cl)cc4)N23)c1 ZINC000100820779 554479679 /nfs/dbraw/zinc/47/96/79/554479679.db2.gz LOARZKMMQFPHFV-HACONHBVSA-N 0 0 546.479 8.881 50 5 KKBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N/C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000100823299 554481377 /nfs/dbraw/zinc/48/13/77/554481377.db2.gz YRUCXOYORNPTPK-KEIPNQJHSA-N 0 0 566.458 5.186 50 5 KKBARN CC(C)(C)c1ccc(C(=O)N2N=C(c3c(=O)[nH]c4ccc(Cl)cc4c3-c3ccccc3)C[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000100838560 554486146 /nfs/dbraw/zinc/48/61/46/554486146.db2.gz VJSVCHNNBHXECR-PMERELPUSA-N 0 0 605.094 8.046 50 5 KKBARN O=C1C(Nc2cccc(C(F)(F)F)c2)=C[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1cccc(C(F)(F)F)c1 ZINC000100879019 554506133 /nfs/dbraw/zinc/50/61/33/554506133.db2.gz ICHYRDRHEMHZHD-NRFANRHFSA-N 0 0 507.390 6.716 50 5 KKBARN Brc1ccc2c(c1)c(-c1ccc3ccccc3c1)c1ccccc1c2-c1ccc2ccccc2c1 ZINC000064033156 554510341 /nfs/dbraw/zinc/51/03/41/554510341.db2.gz NNVPXSAMRFIMLP-UHFFFAOYSA-N 0 0 509.446 10.396 50 5 KKBARN O=C(C1=C2C(O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000100892605 554512626 /nfs/dbraw/zinc/51/26/26/554512626.db2.gz DUONHBGHQMEVTO-KEZOAJOQSA-N 0 0 534.355 5.300 50 5 KKBARN Cc1ccccc1C(=O)CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2cccc([N+](=O)[O-])c2C)C1=O ZINC000100947537 554536012 /nfs/dbraw/zinc/53/60/12/554536012.db2.gz RRNODGQZDXOKOO-PMERELPUSA-N 0 0 561.598 5.426 50 5 KKBARN COc1ccc([C@@H]2CC(c3ccccc3)=Nc3nc(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)nn32)cc1 ZINC000100998395 554551565 /nfs/dbraw/zinc/55/15/65/554551565.db2.gz LYLVPPXHHOJXOG-NRFANRHFSA-N 0 0 502.918 5.157 50 5 KKBARN O=[N+]([O-])c1c(-c2ccccc2)cc([C@@H](c2ccccc2)C2C=C(c3ccccc3)OC(c3ccccc3)=C2)cc1-c1ccccc1 ZINC000101021807 554561499 /nfs/dbraw/zinc/56/14/99/554561499.db2.gz SBABIRCNIIUDEL-VQJSHJPSSA-N 0 0 597.714 10.789 50 5 KKBARN O=C1Nc2ccc(Br)cc2/C1=C/c1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1Cl ZINC000101040428 554567527 /nfs/dbraw/zinc/56/75/27/554567527.db2.gz MCQZEBFEROORCM-WJDWOHSUSA-N 0 0 523.730 5.203 50 5 KKBARN CCCc1c(OCCCCOc2ccc(Sc3ccc([N+](=O)[O-])cc3C(=O)OC)cc2)ccc(C(C)=O)c1O ZINC000101041846 554567604 /nfs/dbraw/zinc/56/76/04/554567604.db2.gz KVERNBUPXDVPIT-UHFFFAOYSA-N 0 0 553.633 6.631 50 5 KKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Br)cc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000101065936 554573073 /nfs/dbraw/zinc/57/30/73/554573073.db2.gz VBHQXDCUONYMSJ-AREMUKBSSA-N 0 0 546.421 7.464 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](OC(=O)c1ccc(Br)o1)c1ccccc1 ZINC000101088472 554581171 /nfs/dbraw/zinc/58/11/71/554581171.db2.gz DFEDSMMRBWAIEY-KRWDZBQOSA-N 0 0 524.121 5.250 50 5 KKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(C(F)(F)F)c1)Nc1cccc(Cl)c1 ZINC000101139951 554652440 /nfs/dbraw/zinc/65/24/40/554652440.db2.gz WHGFFUIFKMPOMF-UHFFFAOYSA-N 0 0 532.931 6.851 50 5 KKBARN O=C(NCc1ccccc1Cl)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(Cc1ccccc1)c2=O ZINC000101179666 554665978 /nfs/dbraw/zinc/66/59/78/554665978.db2.gz WIOWPXWZDHEXBW-UHFFFAOYSA-N 0 0 571.058 6.229 50 5 KKBARN O=C(Nc1cccc(Cl)c1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(-c1ccccc1)c2=O ZINC000101179556 554666032 /nfs/dbraw/zinc/66/60/32/554666032.db2.gz CLPJOTUNNSKLDJ-UHFFFAOYSA-N 0 0 543.004 6.492 50 5 KKBARN O=c1c2sc(=S)n(-c3cccc(C(F)(F)F)c3)c2nc(SCc2cccc([N+](=O)[O-])c2)n1-c1ccccc1 ZINC000101180165 554666895 /nfs/dbraw/zinc/66/68/95/554666895.db2.gz TUSJRUWUZOTIBA-UHFFFAOYSA-N 0 0 572.615 7.187 50 5 KKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)Nc1ccccc1C ZINC000101346878 554737278 /nfs/dbraw/zinc/73/72/78/554737278.db2.gz UFKGMYQGNGEPHM-MYYYXRDXSA-N 0 0 547.589 5.556 50 5 KKBARN O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000101416611 554765471 /nfs/dbraw/zinc/76/54/71/554765471.db2.gz BQFLMWZLAJFRCK-WBCKFURZSA-N 0 0 584.629 5.023 50 5 KKBARN O=C(c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2(=O)=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000101416950 554766006 /nfs/dbraw/zinc/76/60/06/554766006.db2.gz ZGLVXFXKWXALMG-UHFFFAOYSA-N 0 0 617.083 5.204 50 5 KKBARN O=C(Oc1cccc([C@H]2Sc3ccccc3N=C3c4ccccc4C(=O)C32)c1)c1ccc([N+](=O)[O-])cc1 ZINC000101423312 554767745 /nfs/dbraw/zinc/76/77/45/554767745.db2.gz YMJMOBUDRRYOBW-MUUNZHRXSA-N 0 0 506.539 7.065 50 5 KKBARN CC(C)Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000101514064 554793665 /nfs/dbraw/zinc/79/36/65/554793665.db2.gz NOYOEFCLXORAPK-JMNGKNCGSA-N 0 0 597.671 6.649 50 5 KKBARN Cc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000101584127 554801432 /nfs/dbraw/zinc/80/14/32/554801432.db2.gz UVIAEMJQENZALW-SANMLTNESA-N 0 0 540.555 5.727 50 5 KKBARN CC(=O)Oc1ccc2ccccc2c1C1=NN(C(C)=O)[C@@H](c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)O1 ZINC000101596608 554803308 /nfs/dbraw/zinc/80/33/08/554803308.db2.gz FTLZZTGQUJKFAF-GDLZYMKVSA-N 0 0 538.516 5.165 50 5 KKBARN CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)c5ccccc5Cl)CC4)n3c2)cc1 ZINC000101619959 554808368 /nfs/dbraw/zinc/80/83/68/554808368.db2.gz GUAKJANQNJTKMX-UHFFFAOYSA-N 0 0 594.071 6.391 50 5 KKBARN CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CNc3ccc(N4C(=O)C[C@H](c5ccccc5)C4=O)cc3[N+](=O)[O-])CCC[C@@]21C ZINC000101638930 554813837 /nfs/dbraw/zinc/81/38/37/554813837.db2.gz CFTRUGIZQGOWFR-VVXTVULYSA-N 0 0 579.741 7.888 50 5 KKBARN CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CNc3ccc(N4C(=O)[C@@H]5CC=CC[C@@H]5C4=O)cc3[N+](=O)[O-])CCC[C@@]21C ZINC000101639654 554814059 /nfs/dbraw/zinc/81/40/59/554814059.db2.gz OQUHGENJVBUBLZ-PNKQRAKXSA-N 0 0 555.719 7.296 50 5 biogenic KKBARN COc1ccc(CCNC(=O)CCCCCn2c(=O)c3sccc3nc2SCc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000101649886 554816686 /nfs/dbraw/zinc/81/66/86/554816686.db2.gz KOOHRLWVEFPILP-UHFFFAOYSA-N 0 0 596.731 5.595 50 5 KKBARN O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN21 ZINC000101672618 554826347 /nfs/dbraw/zinc/82/63/47/554826347.db2.gz SBACVMWRUYNGQB-GGKJBDKJSA-N 0 0 585.572 5.305 50 5 KKBARN O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 ZINC000101895220 554846969 /nfs/dbraw/zinc/84/69/69/554846969.db2.gz ZROFMDBZHNTQJE-JWABDOFGSA-N 0 0 575.496 7.939 50 5 KKBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N[C@@H](C)CC)nn1-c1cccc(C)c1C ZINC000102033313 554868284 /nfs/dbraw/zinc/86/82/84/554868284.db2.gz GTTDTNHVLFDKDE-ZWKOTPCHSA-N 0 0 557.673 5.103 50 5 KKBARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3cccc(C)c3)cnn2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102120234 554883303 /nfs/dbraw/zinc/88/33/03/554883303.db2.gz WFZLFOJDNVTSCZ-SANMLTNESA-N 0 0 538.564 5.288 50 5 KKBARN Cc1cccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccc(C)cc2C)[C@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000102120533 554883533 /nfs/dbraw/zinc/88/35/33/554883533.db2.gz COGNTJGRJHIQQT-HHHXNRCGSA-N 0 0 536.592 5.896 50 5 KKBARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(C)cc3)cnn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102120722 554883561 /nfs/dbraw/zinc/88/35/61/554883561.db2.gz YBWHMIQWOHQHOG-AREMUKBSSA-N 0 0 538.564 5.288 50 5 KKBARN CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1 ZINC000102216666 554898490 /nfs/dbraw/zinc/89/84/90/554898490.db2.gz ZKCOGZWVEOPFAB-UHFFFAOYSA-N 0 0 571.019 5.027 50 5 KKBARN O=C(c1cc(Cl)ccc1[N+](=O)[O-])N(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1C(F)(F)F ZINC000102233284 554900742 /nfs/dbraw/zinc/90/07/42/554900742.db2.gz ULVAUIYMDMHAQF-UHFFFAOYSA-N 0 0 528.226 6.316 50 5 KKBARN CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)c1C ZINC000102407288 554922019 /nfs/dbraw/zinc/92/20/19/554922019.db2.gz YENWNRAARLTSFD-UHFFFAOYSA-N 0 0 551.191 5.334 50 5 KKBARN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(Cc3ccccc3)c2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000102411979 554923825 /nfs/dbraw/zinc/92/38/25/554923825.db2.gz ZBZXLLVHVGLFKI-KNTRCKAVSA-N 0 0 603.660 6.334 50 5 KKBARN COc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000102439545 554929234 /nfs/dbraw/zinc/92/92/34/554929234.db2.gz XDJLKWOOFBJNQF-GDLZYMKVSA-N 0 0 555.598 6.893 50 5 KKBARN CCOC(=O)c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccc(I)cc3c2=O)cc1 ZINC000102460559 554935021 /nfs/dbraw/zinc/93/50/21/554935021.db2.gz UVJFUGBIVLXGDK-LHHJGKSTSA-N 0 0 567.339 5.246 50 5 KKBARN COc1ccc2c3ccc(OC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)OCc4ccccc4)cc3oc(=O)c2c1 ZINC000102497642 554941267 /nfs/dbraw/zinc/94/12/67/554941267.db2.gz ZLNJVIKFWHLMLD-GDLZYMKVSA-N 0 0 562.578 5.879 50 5 KKBARN O=C(c1ccccc1)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1 ZINC000102527533 554952772 /nfs/dbraw/zinc/95/27/72/554952772.db2.gz OMNFCTJKSGXYMP-LGGPFLRQSA-N 0 0 505.530 7.052 50 5 KKBARN Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000102560007 554967505 /nfs/dbraw/zinc/96/75/05/554967505.db2.gz ZJYJLYAGGWEYIV-ZXFZPVEDSA-N 0 0 569.617 6.149 50 5 KKBARN O=[N+]([O-])c1ccccc1SN[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl ZINC000102580480 554972241 /nfs/dbraw/zinc/97/22/41/554972241.db2.gz HZKAJNZYDCANRU-CYBMUJFWSA-N 0 0 530.684 5.637 50 5 KKBARN O=c1/c(=C/c2c3ccccc3cc3ccccc32)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000102660314 555000249 /nfs/dbraw/zinc/00/02/49/555000249.db2.gz VGQQPUVZNWSLKA-ACHQHTMYSA-N 0 0 565.654 6.533 50 5 KKBARN COc1cccc(-n2c(=O)c3ccc(C(=O)NC4CCCC4)cc3nc2SCc2cccc([N+](=O)[O-])c2)c1 ZINC000102681713 555005810 /nfs/dbraw/zinc/00/58/10/555005810.db2.gz BQBCAKSNQZXJFX-UHFFFAOYSA-N 0 0 530.606 5.267 50 5 KKBARN CC(C)c1nc2sc3c(c2c(N2CCN(S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC2)n1)CC[C@H](C)C3 ZINC000102706374 555014835 /nfs/dbraw/zinc/01/48/35/555014835.db2.gz MFSKTHKKXWSRHE-HNNXBMFYSA-N 0 0 550.106 5.012 50 5 KKBARN CC(C)(C)c1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(C(C)(C)C)c1O ZINC000102745893 555037950 /nfs/dbraw/zinc/03/79/50/555037950.db2.gz DIIJGUKJVOJOLH-ZWEKWIFMSA-N 0 0 543.620 5.947 50 5 KKBARN Cc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)c1 ZINC000102749041 555043436 /nfs/dbraw/zinc/04/34/36/555043436.db2.gz KEIOUNZRSOINTR-OZNIXHKMSA-N 0 0 549.539 5.174 50 5 KKBARN O=C(CN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C1CC1)N1c2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1 ZINC000102753973 555046023 /nfs/dbraw/zinc/04/60/23/555046023.db2.gz KNCQIPJPALDSAH-MUUNZHRXSA-N 0 0 541.995 6.171 50 5 KKBARN O=C(c1ccc(Br)cc1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102783731 555066858 /nfs/dbraw/zinc/06/68/58/555066858.db2.gz FZQIRBYDDAMJJN-KUGBTKRJSA-N 0 0 561.392 6.702 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102788761 555068500 /nfs/dbraw/zinc/06/85/00/555068500.db2.gz GBHQVSUWGZIPLU-CSJROMOCSA-N 0 0 571.655 5.264 50 5 KKBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1-c1cccc(C)c1C ZINC000102835994 555080269 /nfs/dbraw/zinc/08/02/69/555080269.db2.gz JFPDAKDUSFUMMR-GOSISDBHSA-N 0 0 581.651 5.098 50 5 KKBARN CCOC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1=O ZINC000102861400 555091661 /nfs/dbraw/zinc/09/16/61/555091661.db2.gz NDDWDIUNRULTLD-FDFHNCONSA-N 0 0 555.996 5.154 50 5 KKBARN O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000102869520 555098863 /nfs/dbraw/zinc/09/88/63/555098863.db2.gz DYEXHBYXRFDPOE-UUQNIDNHSA-N 0 0 576.008 6.104 50 5 KKBARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(OC)c(OC)c1 ZINC000102875246 555105285 /nfs/dbraw/zinc/10/52/85/555105285.db2.gz DSCIVNJGQHNIGS-FLASPHMUSA-N 0 0 569.658 7.742 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(S1)SC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccccc12 ZINC000102890951 555126483 /nfs/dbraw/zinc/12/64/83/555126483.db2.gz JBFMTCIQWXOVAM-GDLZYMKVSA-N 0 0 592.529 8.207 50 5 KKBARN C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000102900483 555139938 /nfs/dbraw/zinc/13/99/38/555139938.db2.gz FPMDCDYIGNVTGG-CQSZACIVSA-N 0 0 537.504 5.799 50 5 KKBARN Cc1ccc([C@H]2C3C(=O)C[C@@H](c4cccc([N+](=O)[O-])c4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000102927490 555152244 /nfs/dbraw/zinc/15/22/44/555152244.db2.gz PTPKKFCTHJXSIY-UKJJDJLKSA-N 0 0 529.596 7.767 50 5 KKBARN Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c2cccc(C(F)(F)F)c2)c1 ZINC000102927619 555152444 /nfs/dbraw/zinc/15/24/44/555152444.db2.gz MTODYQQVMYSOAW-UHFFFAOYSA-N 0 0 575.487 6.083 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(Cc1ccccc1)C[C@@H](O)COc1ccc2oc3ccccc3c2c1 ZINC000102929435 555155285 /nfs/dbraw/zinc/15/52/85/555155285.db2.gz SUHAOCWMJQQSJU-HSZRJFAPSA-N 0 0 546.601 5.433 50 5 KKBARN CCOC(=O)c1c(C)c(C)sc1NC(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C(=O)OCC)c([N+](=O)[O-])c1 ZINC000102930731 555157556 /nfs/dbraw/zinc/15/75/56/555157556.db2.gz IJLTZLQRYFZZEH-UHFFFAOYSA-N 0 0 573.649 5.809 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@](=Nc1ccccc1[N+](=O)[O-])(N1CCOCC1)N(C)C(c1cccs1)=N2 ZINC000102940867 555169626 /nfs/dbraw/zinc/16/96/26/555169626.db2.gz UPXACLPKZJGZHD-DIPNUNPCSA-N 0 0 547.581 5.495 50 5 KKBARN COc1ccc(Oc2ccc([C@@H]3CC(c4ccc(F)cc4)=Nc4nc(C(F)(F)F)nn43)cc2[N+](=O)[O-])cc1 ZINC000102950033 555172724 /nfs/dbraw/zinc/17/27/24/555172724.db2.gz KQTGVHSNZZBLHF-FQEVSTJZSA-N 0 0 527.434 6.201 50 5 KKBARN O=[N+]([O-])c1cc(S(=O)(=O)N(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl ZINC000102973917 555183797 /nfs/dbraw/zinc/18/37/97/555183797.db2.gz JFELFLNYZSCLDO-UHFFFAOYSA-N 0 0 521.787 5.139 50 5 KKBARN COc1ccc(/C=C2\N=C(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)N(c3ccc(Cl)c(OC)c3)C2=O)cc1 ZINC000102988580 555191915 /nfs/dbraw/zinc/19/19/15/555191915.db2.gz PWZAXWZSSKRCOU-YOBACFSGSA-N 0 0 597.049 5.778 50 5 KKBARN COc1ccc(Oc2ccc(/C=C(/c3nc4ccccc4[nH]3)c3nc4ccccc4s3)cc2[N+](=O)[O-])cc1 ZINC000102989396 555191993 /nfs/dbraw/zinc/19/19/93/555191993.db2.gz OMNOYPJDZHTPCQ-PGMHBOJBSA-N 0 0 520.570 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ZINC000103059988 555240559 /nfs/dbraw/zinc/24/05/59/555240559.db2.gz CSPGXBDTBLRFPC-QHCPKHFHSA-N 0 0 533.046 5.574 50 5 KKBARN CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 ZINC000103059991 555240657 /nfs/dbraw/zinc/24/06/57/555240657.db2.gz CSPGXBDTBLRFPC-HSZRJFAPSA-N 0 0 533.046 5.574 50 5 KKBARN CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103064078 555244698 /nfs/dbraw/zinc/24/46/98/555244698.db2.gz ZVHWUXLDZIZHCK-QGOAFFKASA-N 0 0 568.674 5.998 50 5 KKBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccccc1[N+](=O)[O-] ZINC000103065786 555246263 /nfs/dbraw/zinc/24/62/63/555246263.db2.gz KNLCTXPVSMQVAS-UHFFFAOYSA-N 0 0 528.012 5.567 50 5 KKBARN Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000103071011 555251676 /nfs/dbraw/zinc/25/16/76/555251676.db2.gz IJJPWVAVAKUSNR-VNDWYCCKSA-N 0 0 537.787 5.692 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](OC(=O)C1(c2ccc(F)cc2)CCCC1)c1ccccc1 ZINC000103073492 555253123 /nfs/dbraw/zinc/25/31/23/555253123.db2.gz XQOFOUFLIAABOB-HSZRJFAPSA-N 0 0 541.373 6.231 50 5 KKBARN CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOC)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000103074436 555254100 /nfs/dbraw/zinc/25/41/00/555254100.db2.gz XEASGIVGUHOKMV-UHFFFAOYSA-N 0 0 599.526 5.515 50 5 KKBARN Cc1cc(NC(=O)COC(=O)c2ccccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1C ZINC000103078414 555257000 /nfs/dbraw/zinc/25/70/00/555257000.db2.gz QBBAWGQGNJLDGV-UHFFFAOYSA-N 0 0 545.470 5.043 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1c2ccccc2nc2c1C[C@H](C(C)(C)C)C/C2=C/c1cccs1 ZINC000103082015 555261115 /nfs/dbraw/zinc/26/11/15/555261115.db2.gz XFUTULXEMAAZEY-UZSKZZQDSA-N 0 0 599.709 7.546 50 5 KKBARN C[C@@H](OC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000103083957 555262832 /nfs/dbraw/zinc/26/28/32/555262832.db2.gz CLYJPFVBNIGUAG-GFCCVEGCSA-N 0 0 516.362 6.362 50 5 KKBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)c1Cc1ccc(Cl)cc1 ZINC000103084203 555263142 /nfs/dbraw/zinc/26/31/42/555263142.db2.gz RIXRAJDIGLFYFX-UHFFFAOYSA-N 0 0 562.457 6.220 50 5 KKBARN COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2CN2CCN(C(=O)[C@@H]3CCC[C@@H](OC)C3)CC2)cc1 ZINC000103087253 555265883 /nfs/dbraw/zinc/26/58/83/555265883.db2.gz GBUACEOITCHEQV-VAVYLYDRSA-N 0 0 583.689 5.435 50 5 KKBARN COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2CN2CCN(C(=O)c3ccccc3F)CC2)cc1 ZINC000103087395 555266111 /nfs/dbraw/zinc/26/61/11/555266111.db2.gz AFEGORFSXYDHLR-UHFFFAOYSA-N 0 0 565.605 5.682 50 5 KKBARN CC(C)(C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000103091112 555269905 /nfs/dbraw/zinc/26/99/05/555269905.db2.gz LXNWANBIFCJMCZ-UHFFFAOYSA-N 0 0 550.464 5.924 50 5 KKBARN CCCCN1C(=O)N[C@H](c2cccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)c2)C(C(=O)OCC)=C1c1ccccc1 ZINC000103091666 555270480 /nfs/dbraw/zinc/27/04/80/555270480.db2.gz GPAMISSCBZOOCF-UBPRFZKSSA-N 0 0 568.630 6.088 50 5 KKBARN CCCCN1C(=O)N[C@H](c2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)C(C(=O)OCC)=C1c1ccccc1 ZINC000103091892 555270978 /nfs/dbraw/zinc/27/09/78/555270978.db2.gz KJFQGAXVSDGVJG-HHHXNRCGSA-N 0 0 556.619 5.996 50 5 KKBARN COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000103092125 555271125 /nfs/dbraw/zinc/27/11/25/555271125.db2.gz VXPRQHLBBRKDCD-UHFFFAOYSA-N 0 0 557.651 5.526 50 5 KKBARN C[C@H](OC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000103092295 555271416 /nfs/dbraw/zinc/27/14/16/555271416.db2.gz BHLLDUXRXSANNV-AWEZNQCLSA-N 0 0 554.784 6.410 50 5 KKBARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O[C@H](C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)cc1 ZINC000103095577 555273735 /nfs/dbraw/zinc/27/37/35/555273735.db2.gz GGLXZFJFUDHEIR-WJXKJRLOSA-N 0 0 588.620 6.701 50 5 KKBARN CCOC(=O)c1c(NC(=O)[C@@H](OC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c2ccccc2)sc2c1CC[C@@H](C)C2 ZINC000103100777 555278269 /nfs/dbraw/zinc/27/82/69/555278269.db2.gz YKOQWNOSOANRTO-GYCJOSAFSA-N 0 0 552.605 5.503 50 5 KKBARN Cc1nn(-c2ccccc2)c2nc(Cc3ccccc3)nc(N3CCCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)CC3)c12 ZINC000103119490 555289505 /nfs/dbraw/zinc/28/95/05/555289505.db2.gz WRYFCDSZXVYXMI-UHFFFAOYSA-N 0 0 561.646 5.284 50 5 KKBARN CCCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(C(C)(C)C)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103125713 555294137 /nfs/dbraw/zinc/29/41/37/555294137.db2.gz DMGFWKXQQGRCCY-LTFAQVQWSA-N 0 0 545.705 6.380 50 5 KKBARN CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1 ZINC000103129166 555297516 /nfs/dbraw/zinc/29/75/16/555297516.db2.gz XAOOWXIRMXOVLH-UHFFFAOYSA-N 0 0 542.635 5.978 50 5 KKBARN O=C1/C(=C/c2ccc(Cl)cc2Cl)N=C(SCc2ccc([N+](=O)[O-])cc2)N1c1ccc(OC(F)F)cc1 ZINC000103129313 555297722 /nfs/dbraw/zinc/29/77/22/555297722.db2.gz DVWZNYUQDSRYNT-NHDPSOOVSA-N 0 0 550.370 7.180 50 5 KKBARN C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000103129702 555298183 /nfs/dbraw/zinc/29/81/83/555298183.db2.gz NYNCJUJDDXZMDU-AWEZNQCLSA-N 0 0 557.510 5.709 50 5 KKBARN C[C@@H](OC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000103132678 555302451 /nfs/dbraw/zinc/30/24/51/555302451.db2.gz FSNQCEQXHQLBPV-CQSZACIVSA-N 0 0 578.364 6.039 50 5 KKBARN COc1ccc(/C=C2/N=C(S[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)N(c3ccc(Cl)c(OC)c3)C2=O)cc1 ZINC000103133840 555303586 /nfs/dbraw/zinc/30/35/86/555303586.db2.gz PWZAXWZSSKRCOU-DXRSZSRVSA-N 0 0 597.049 5.778 50 5 KKBARN COc1cc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3-c2ccccc2)c(C)cc1[N+](=O)[O-] ZINC000103134110 555303785 /nfs/dbraw/zinc/30/37/85/555303785.db2.gz UJJKDVLEUMCJDG-UHFFFAOYSA-N 0 0 551.559 5.417 50 5 KKBARN COc1ccc(Cl)cc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc([N+](=O)[O-])cc1 ZINC000103139101 555308909 /nfs/dbraw/zinc/30/89/09/555308909.db2.gz OREOCZTUAMTNSB-CYVLTUHYSA-N 0 0 557.990 6.477 50 5 KKBARN COc1ccc(CCN(Cc2sccc2C)C(=O)CN(CC(C)C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000103170785 555324899 /nfs/dbraw/zinc/32/48/99/555324899.db2.gz KFRJQQKKWMKJNI-UKTHLTGXSA-N 0 0 579.719 5.751 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2nc(C3CCCCC3)nc3sc4c(c32)CCCCC4)CC1 ZINC000103174319 555326757 /nfs/dbraw/zinc/32/67/57/555326757.db2.gz KYVIBPOIPSRJLX-UHFFFAOYSA-N 0 0 554.116 6.532 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=C2SCCCN2[C@H]1c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000103185397 555331032 /nfs/dbraw/zinc/33/10/32/555331032.db2.gz GZIHNERCKPWVKD-SANMLTNESA-N 0 0 577.062 6.325 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)N1CCN(c2ccccc2Cl)CC1 ZINC000103192742 555334107 /nfs/dbraw/zinc/33/41/07/555334107.db2.gz SJJILJYFTLCOEQ-NDEPHWFRSA-N 0 0 579.100 7.122 50 5 KKBARN Cc1cccc(CSc2nnc([C@@H](C)NC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000103197643 555335684 /nfs/dbraw/zinc/33/56/84/555335684.db2.gz PETAPGFXTROWOX-GOSISDBHSA-N 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Cc1ccc([P@](/C=C2\N(C)c3ccccc3C2(C)C)(=NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2Br)o1 ZINC000150423024 571488683 /nfs/dbraw/zinc/48/86/83/571488683.db2.gz PXZVVROGUUQINO-OJNUKUGJSA-N 0 0 735.391 8.500 50 5 KKBARN COc1ccc(NC(=O)CSc2nnc3c4c5c(sc4n4c(SCC(=O)Nc6ccc(OC)cc6)nnc4n23)C[C@H](C(C)(C)C)CC5)cc1 ZINC000150425485 571489756 /nfs/dbraw/zinc/48/97/56/571489756.db2.gz ZNYMSXLFDCTKHH-LJQANCHMSA-N 0 0 716.915 6.617 50 5 KKBARN CC[C@]1(C)Cc2c(sc3c2c2nnc(SCC(=O)Nc4ccc(OC)cc4)n2c2nnc(SCC(=O)Nc4ccc(OC)cc4)n23)CO1 ZINC000150425768 571490086 /nfs/dbraw/zinc/49/00/86/571490086.db2.gz YQUOYWGNCAUTTE-JGCGQSQUSA-N 0 0 704.860 5.707 50 5 KKBARN COc1ccc(CCNC(=O)CCCCCn2c(=O)c3cc4c(cc3nc2SCc2cccc([N+](=O)[O-])c2)OCO4)cc1OC ZINC000150429278 571492654 /nfs/dbraw/zinc/49/26/54/571492654.db2.gz PGFVYOFXZXHUJP-UHFFFAOYSA-N 0 0 634.711 5.262 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1C[C@@H](C)O[C@@H](C)C1)N(C)C(c1ccccc1F)=N2 ZINC000150430562 571493115 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O=C1[C@@H](N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000150453476 571503592 /nfs/dbraw/zinc/50/35/92/571503592.db2.gz DUTOCUBHOHBWPB-RTWAWAEBSA-N 0 0 629.623 6.343 50 5 KKBARN CCOc1cccc2c1N(C(=O)c1cccc([N+](=O)[O-])c1)C(C)(C)C1=C2C2(SC(C(=O)OC)=C(C(=O)OC)S2)C(C(=O)OC)=C(C(=O)OC)S1 ZINC000150472970 571510167 /nfs/dbraw/zinc/51/01/67/571510167.db2.gz PQHMBDWINPFGLD-UHFFFAOYSA-N 0 0 742.806 5.224 50 5 KKBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)cc1 ZINC000150476140 571510896 /nfs/dbraw/zinc/51/08/96/571510896.db2.gz KITKAZLZIKQGAD-UHFFFAOYSA-N 0 0 666.638 6.010 50 5 KKBARN O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C4=O)cc2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000150475968 571510908 /nfs/dbraw/zinc/51/09/08/571510908.db2.gz WXVZRQLHJINKIF-UHFFFAOYSA-N 0 0 619.329 6.203 50 5 KKBARN O=C(c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000150476611 571511024 /nfs/dbraw/zinc/51/10/24/571511024.db2.gz SUFDACWJDQXKOH-DEOSSOPVSA-N 0 0 717.876 7.327 50 5 KKBARN COc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000150481650 571512768 /nfs/dbraw/zinc/51/27/68/571512768.db2.gz AOYVRUQHHCREIZ-XDYZZPCYSA-N 0 0 772.577 6.327 50 5 KKBARN O=C(Nc1ccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(Cc3ccco3)C2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000150482827 571513437 /nfs/dbraw/zinc/51/34/37/571513437.db2.gz UXVPDTJXEUTCLL-UHFFFAOYSA-N 0 0 619.453 6.187 50 5 KKBARN COc1cc([C@@H]2c3c(C)nn(-c4ccccc4)c3N=C3C(N4CCN(c5ccc(F)cc5)CC4)=Nc4ccccc4N32)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000150482806 571513533 /nfs/dbraw/zinc/51/35/33/571513533.db2.gz NQOFQLSSTPDNDD-RRHRGVEJSA-N 0 0 812.884 7.818 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccc(NC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)NC(=O)c2ccccc2)cc1 ZINC000150483342 571513938 /nfs/dbraw/zinc/51/39/38/571513938.db2.gz VOKVDLLSRZKBLG-GTWSWNCMSA-N 0 0 711.594 8.066 50 5 KKBARN Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)o2)cc1 ZINC000150483605 571514289 /nfs/dbraw/zinc/51/42/89/571514289.db2.gz SDGCVQKBTDJEHL-YQYKVWLJSA-N 0 0 632.698 7.304 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc3ccc(-c4cccc(Cl)c4)cn3c2CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000150484750 571515039 /nfs/dbraw/zinc/51/50/39/571515039.db2.gz WFDJEJRDQHQXTG-UHFFFAOYSA-N 0 0 633.086 5.645 50 5 KKBARN O=C(Nc1cccc(S[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)C(=Cc1c(F)cccc1Br)NC(=O)c1ccccc1 ZINC000150484700 571515085 /nfs/dbraw/zinc/51/50/85/571515085.db2.gz CCIYQWMALUUZJL-VBSNSAIWSA-N 0 0 689.519 6.330 50 5 KKBARN O=C(Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000150484688 571515096 /nfs/dbraw/zinc/51/50/96/571515096.db2.gz PVGWETICMNLIJU-OYBDOCOOSA-N 0 0 661.523 6.735 50 5 KKBARN Cc1ccc2c(c1)c1nnc(SCCCC(=O)N3CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)[C@H](C)C3)nc1n2Cc1ccccc1 ZINC000150495155 571517748 /nfs/dbraw/zinc/51/77/48/571517748.db2.gz BUFLLWIDOYEUPJ-XMMPIXPASA-N 0 0 637.766 5.798 50 5 KKBARN CC1=CC(C)(C)N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2cc([C@]3(C)CC(C)(C)N(C(=O)/C=C\c4ccc([N+](=O)[O-])cc4)c4ccccc43)ccc21 ZINC000150552466 571520816 /nfs/dbraw/zinc/52/08/16/571520816.db2.gz HASRDAZXPOIOEE-UZXYVJCBSA-N 0 0 696.804 9.280 50 5 KKBARN O=C(Nc1cccc([N+](=O)[O-])c1)N[C@H](Oc1ccccc1O[C@H](NC(=O)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl ZINC000150583657 571521897 /nfs/dbraw/zinc/52/18/97/571521897.db2.gz KSYBQWZFMYFXTF-BGYRXZFFSA-N 0 0 731.160 7.297 50 5 KKBARN O=[N+]([O-])c1ccc(-c2cc(I)c(-c3ccc([N+](=O)[O-])cc3I)cc2I)c(I)c1 ZINC000150632916 571524132 /nfs/dbraw/zinc/52/41/32/571524132.db2.gz VUETUWGIQJLSEF-UHFFFAOYSA-N 0 0 823.888 7.255 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000150648534 571525220 /nfs/dbraw/zinc/52/52/20/571525220.db2.gz WHUILLXMHGBPRO-ZONZVBGPSA-N 0 0 650.463 5.176 50 5 KKBARN C[C@@H]1N(C)c2cc(NC(=O)c3ccc(F)cc3)c([P@](=O)(Nc3ccc([N+](=O)[O-])cc3Br)N3CCOCC3)cc2C1(C)C ZINC000150682193 571529051 /nfs/dbraw/zinc/52/90/51/571529051.db2.gz BMTFUVKAGQZJFL-MIRGRRQUSA-N 0 0 660.481 6.127 50 5 KKBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc([N+](=O)[O-])cc1 ZINC000158658327 571529763 /nfs/dbraw/zinc/52/97/63/571529763.db2.gz TWLXATQGOYEXDY-QQTULTPQSA-N 0 0 666.731 6.449 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccc(Sc4ccc(-c5[nH]c(-c6ccc([N+](=O)[O-])cc6)nc5-c5ccccc5)cc4)cc3)[nH]2)cc1 ZINC000159655022 571530620 /nfs/dbraw/zinc/53/06/20/571530620.db2.gz BZGWSFXKKXXBOW-UHFFFAOYSA-N 0 0 712.791 11.102 50 5 KKBARN O=c1c2cc(Cl)c3c(=O)n(-c4ccc(N5CCCCC5)cc4)c(=O)c4cc(Cl)c(c(=O)n1-c1ccc(N5CCCCC5)cc1)c2c43 ZINC000164124491 571544276 /nfs/dbraw/zinc/54/42/76/571544276.db2.gz QBVPFFBLTYSQSG-UHFFFAOYSA-N 0 0 653.566 6.331 50 5 KKBARN O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccc(S(=O)(=O)c3ccc([N-]c4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1 ZINC000169715662 571559136 /nfs/dbraw/zinc/55/91/36/571559136.db2.gz UVKHBEXPZGDPBX-UHFFFAOYSA-N 0 0 670.485 5.456 50 5 KKBARN Cc1cccc2c1nc(SCC(=O)N1N=C(c3ccccc3)C[C@H]1c1ccccc1)n1nc(-c3ccccc3)c(=O)nc21 ZINC000170614858 571562072 /nfs/dbraw/zinc/56/20/72/571562072.db2.gz NSMPQBWZGKEAER-NDEPHWFRSA-N 0 0 582.689 6.083 50 5 KKBARN CC(C)(C)c1ccc(-c2nn3c(SCC(=O)N4N=C(c5ccccc5)C[C@H]4c4ccccc4)nc4ccccc4c3nc2=O)cc1 ZINC000170614822 571562086 /nfs/dbraw/zinc/56/20/86/571562086.db2.gz WRBBCHMDSKFZLM-HKBQPEDESA-N 0 0 624.770 7.072 50 5 KKBARN Cc1cccc2c1nc(SCC(=O)N1N=C(c3ccccc3)C[C@@H]1c1ccccc1)n1nc(-c3ccccc3)c(=O)nc21 ZINC000170614859 571562149 /nfs/dbraw/zinc/56/21/49/571562149.db2.gz NSMPQBWZGKEAER-MUUNZHRXSA-N 0 0 582.689 6.083 50 5 KKBARN Cc1c(C(=O)Nc2cc3nc4ccccc4nc3cc2NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000196425571 571564113 /nfs/dbraw/zinc/56/41/13/571564113.db2.gz SMHKWYWOTXIFBO-UHFFFAOYSA-N 0 0 626.498 5.537 50 5 KKBARN CCOC(=O)c1c2cc(Cc3ccc([N+](=O)[O-])cc3)ccn2c(C(=O)c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000198692465 571568391 /nfs/dbraw/zinc/56/83/91/571568391.db2.gz JZBRBJWLJSBYPR-UHFFFAOYSA-N 0 0 538.987 7.166 50 5 KKBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000225219861 571659284 /nfs/dbraw/zinc/65/92/84/571659284.db2.gz BSYIHBQFXRTASG-MPFGFTFXSA-N 0 0 579.565 5.182 50 5 KKBARN COc1ccc(C(=O)N(C)CCc2cc(OC)c(OC)c3c2ccc2cc(OC)c(OC)cc23)c(OC)c1 ZINC000263585265 572117715 /nfs/dbraw/zinc/11/77/15/572117715.db2.gz GWLDMOQHDQLWNI-UHFFFAOYSA-N 0 0 519.594 5.359 50 5 KKBARN COc1cc2ccc3c(CCN(C)C(=O)c4cc5ccccc5cc4OC)cc(OC)c(OC)c3c2cc1OC ZINC000263586821 572125402 /nfs/dbraw/zinc/12/54/02/572125402.db2.gz YICALJDRFNPGOD-UHFFFAOYSA-N 0 0 539.628 6.504 50 5 KKBARN CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC ZINC000227028695 572148322 /nfs/dbraw/zinc/14/83/22/572148322.db2.gz JUHLQQJCOCXAQM-OYUWMTPXSA-N 0 0 531.565 5.224 50 5 KKBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000227245312 572152779 /nfs/dbraw/zinc/15/27/79/572152779.db2.gz LBNYTRPIGAZBEM-ZGIBFIJWSA-N 0 0 579.565 5.182 50 5 KKBARN O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000227243186 572152973 /nfs/dbraw/zinc/15/29/73/572152973.db2.gz BWYFQTHFDLOHJB-OJDZSJEKSA-N 0 0 585.572 6.018 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229596428 572154669 /nfs/dbraw/zinc/15/46/69/572154669.db2.gz GKACDUHCMJDVPI-YQQRZDPSSA-N 0 0 571.589 5.460 50 5 KKBARN O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229602580 572155323 /nfs/dbraw/zinc/15/53/23/572155323.db2.gz SXJKNKYNYILGKE-CILKRHGOSA-N 0 0 620.459 6.213 50 5 KKBARN O=C(C1=C2C(O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N12)c1cccc([N+](=O)[O-])c1 ZINC000229615637 572156906 /nfs/dbraw/zinc/15/69/06/572156906.db2.gz UHWKOJZFHIODKF-KEZOAJOQSA-N 0 0 534.355 5.174 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)c1 ZINC000229624334 572157793 /nfs/dbraw/zinc/15/77/93/572157793.db2.gz AFMJNMFGJOBXNT-IDFSYQMWSA-N 0 0 571.589 5.585 50 5 KKBARN CCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229865693 572162381 /nfs/dbraw/zinc/16/23/81/572162381.db2.gz RTWWHVYTDFRGAQ-BQFNBOMDSA-N 0 0 625.725 7.574 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000229885364 572165183 /nfs/dbraw/zinc/16/51/83/572165183.db2.gz HKAFWWXDHNSTMU-JIMJEQGWSA-N 0 0 529.936 5.555 50 5 KKBARN Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4cc(C)ccc4N32)cc1 ZINC000229933980 572171046 /nfs/dbraw/zinc/17/10/46/572171046.db2.gz XLAZJFUBGHRGIC-BSYZOHBLSA-N 0 0 583.644 6.458 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)N2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229992761 572177224 /nfs/dbraw/zinc/17/72/24/572177224.db2.gz CZIWASWPOFICDG-CKPORNQBSA-N 0 0 576.008 6.230 50 5 KKBARN Oc1c2c(c(O)n1-c1ccc(Cl)cc1)[C@@H](c1c3ccccc3cc3ccccc31)N(c1ccccc1)O2 ZINC000230004287 572177802 /nfs/dbraw/zinc/17/78/02/572177802.db2.gz XOGFVUWLFDJLNB-ZGIBFIJWSA-N 0 0 504.973 6.698 50 5 KKBARN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000230201428 572185407 /nfs/dbraw/zinc/18/54/07/572185407.db2.gz NFHSKALYPBNTGN-ZPBGSLHZSA-N 0 0 549.627 5.882 50 5 KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000245227721 572204629 /nfs/dbraw/zinc/20/46/29/572204629.db2.gz MCSXGHLTXBACQB-GQYIMDIZSA-N 0 0 535.769 9.162 50 5 KKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](OC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cccnc1 ZINC000245283976 572225155 /nfs/dbraw/zinc/22/51/55/572225155.db2.gz PKTFPGQPPNKCBQ-GYWGLWKWSA-N 0 0 699.826 8.830 50 5 KKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000245285572 572226091 /nfs/dbraw/zinc/22/60/91/572226091.db2.gz XRNAPTJIDRDNAA-HCQZIDFSSA-N 0 0 727.073 11.014 50 5 KKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000245285573 572226293 /nfs/dbraw/zinc/22/62/93/572226293.db2.gz XRNAPTJIDRDNAA-KHJGHBQCSA-N 0 0 727.073 11.014 50 5 KKBARN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)c2ccccc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000245309453 572227504 /nfs/dbraw/zinc/22/75/04/572227504.db2.gz DALZFEOJMMDWHB-DDWAFBAVSA-N 0 0 569.617 6.149 50 5 KKBARN O=C(c1ccccc1)[C@H]1[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1 ZINC000247326114 572241362 /nfs/dbraw/zinc/24/13/62/572241362.db2.gz NMHDINZUWSXCHF-RYTSNQFKSA-N 0 0 500.554 6.345 50 5 KKBARN O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247331428 572241641 /nfs/dbraw/zinc/24/16/41/572241641.db2.gz OYDUHNVBJBYTNM-UPOHCCNUSA-N 0 0 620.459 6.339 50 5 KKBARN O=C(C1=C2C(O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000247333498 572241649 /nfs/dbraw/zinc/24/16/49/572241649.db2.gz PQCZGDMCCXFVTA-LWSSLDFYSA-N 0 0 534.355 5.300 50 5 KKBARN O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247358551 572241964 /nfs/dbraw/zinc/24/19/64/572241964.db2.gz YPPHDLHIAYXVKH-UPOHCCNUSA-N 0 0 576.008 6.230 50 5 KKBARN O=C(C1=C2C(O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12)c1ccc([N+](=O)[O-])cc1 ZINC000247360872 572242228 /nfs/dbraw/zinc/24/22/28/572242228.db2.gz ZKUCCZHPJRVQSP-YCAMKHIRSA-N 0 0 533.462 5.012 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccccc3)N3c4ccc5ccccc5c4C=C[C@H]23)C1O ZINC000248079874 572253221 /nfs/dbraw/zinc/25/32/21/572253221.db2.gz CORKNRFVHAWXMO-ZIZDPRJYSA-N 0 0 529.552 5.329 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Br)cc3)N3c4ccc(Cl)cc4C=C[C@H]23)C1O ZINC000248078244 572253285 /nfs/dbraw/zinc/25/32/85/572253285.db2.gz CASFWPMBCHBMJZ-DDKRZIBASA-N 0 0 592.833 5.592 50 5 KKBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Br)cc3)N3c4cc(Cl)ccc4C=C[C@@H]23)C1O ZINC000248081684 572253290 /nfs/dbraw/zinc/25/32/90/572253290.db2.gz DENCGNQTUBKZOH-LFBFJMOVSA-N 0 0 592.833 5.592 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(Br)cc3)N3C=Cc4ccccc4[C@H]23)C1O ZINC000248120324 572254153 /nfs/dbraw/zinc/25/41/53/572254153.db2.gz RETAXBVUKMOBNA-ZYQDXHPFSA-N 0 0 558.388 5.064 50 5 KKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000248137585 572255121 /nfs/dbraw/zinc/25/51/21/572255121.db2.gz OVODMNZEXGRHSF-YKSBVNFPSA-N 0 0 510.344 5.617 50 5 KKBARN Cc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248176584 572256245 /nfs/dbraw/zinc/25/62/45/572256245.db2.gz ZJYJLYAGGWEYIV-OLBUMSFYSA-N 0 0 569.617 6.149 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C(=O)c1cccs1)[C@]21C(=O)Nc2ccccc21 ZINC000248334049 572258334 /nfs/dbraw/zinc/25/83/34/572258334.db2.gz KUEKYYDBCBGJPW-CKXMCULTSA-N 0 0 561.619 5.903 50 5 KKBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)[C@H]2C1=O ZINC000252441308 572260944 /nfs/dbraw/zinc/26/09/44/572260944.db2.gz OUSQTBGMORHWRY-XHPANXIASA-N 0 0 585.616 5.626 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 ZINC000252670166 572275697 /nfs/dbraw/zinc/27/56/97/572275697.db2.gz JTRFRJSSTALKDH-UUWRZZSWSA-N 0 0 695.750 5.910 50 5 KKBARN COc1ccc(OC)c([C@H]2C3=C(N=c4sc(=Cc5ccc(-c6ccc(C)cc6[N+](=O)[O-])o5)c(=O)n42)c2ccccc2CC3)c1 ZINC000252670628 572276240 /nfs/dbraw/zinc/27/62/40/572276240.db2.gz LESPFEIPOGGDHQ-JGCGQSQUSA-N 0 0 605.672 5.813 50 5 KKBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000252672099 572277469 /nfs/dbraw/zinc/27/74/69/572277469.db2.gz PGBMRVNWWUOCNX-NDEPHWFRSA-N 0 0 669.634 5.535 50 5 KKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C=C/c5c6ccccc6cc6ccccc65)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253502974 572295727 /nfs/dbraw/zinc/29/57/27/572295727.db2.gz HWPKACQLFFCDBD-RPHOBQKTSA-N 0 0 616.930 11.959 50 5 KKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5[N+](=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253537468 572300124 /nfs/dbraw/zinc/30/01/24/572300124.db2.gz BFGLROMYSSJNRI-KKGADHBJSA-N 0 0 535.769 9.162 50 5 KKBARN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@@]4(C)[C@@H]3CC[C@@]21C ZINC000257347932 572321061 /nfs/dbraw/zinc/32/10/61/572321061.db2.gz ZLVWWOPHWGBVTH-UQBKCNDSSA-N 0 0 590.761 9.012 50 5 KKBARN c1cc2cccc3c4ccc5c6c(ccc(c(c1)c23)c46)C1=CC=c2c3cccc4cccc(c6c2[C@@H]1[C@H]5C=C6)c43 ZINC000257354852 572321806 /nfs/dbraw/zinc/32/18/06/572321806.db2.gz BWASZFNXSFVOCT-RUCSKDCOSA-N 0 0 502.616 9.848 50 5 KKBARN COc1cc2c(c(OC)c1Oc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1)CC[C@H]1[C@@H]3CC[C@@H](OC(C)=O)[C@@]3(C)CC[C@H]21 ZINC000257357528 572322060 /nfs/dbraw/zinc/32/20/60/572322060.db2.gz ONMYCKQWGKHACE-KSLLFDHGSA-N 0 0 599.680 7.423 50 5 KKBARN CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(Oc5ccc([N+](=O)[O-])cc5C(=O)c5ccccc5)c(O)cc4[C@H]3CC[C@@]12C ZINC000257359035 572322122 /nfs/dbraw/zinc/32/21/22/572322122.db2.gz XZJHCOJNVJPBDL-SHNUAUSSSA-N 0 0 555.627 7.112 50 5 KKBARN CSc1ccc(-c2nc3c([nH]2)c2cc(I)ccc2c2ccc(I)cc32)cc1 ZINC000100310135 1069732742 /nfs/dbraw/zinc/73/27/42/1069732742.db2.gz HTSYISSABUAJHY-UHFFFAOYSA-N 0 0 592.243 7.467 50 5 KKBARN CC(C)(C)[C@H]1Cc2c(nc3ccccc3c2C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)/C(=C/c2ccc(Cl)cc2)C1 ZINC000102998495 1069852689 /nfs/dbraw/zinc/85/26/89/1069852689.db2.gz BFUKFPHQBVPDRX-JCZXDDDQSA-N 0 0 618.517 8.394 50 5 KKBARN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C/C=C/C=C1C=C(c2ccccc2)OC(c2ccccc2)=C1 ZINC000685944483 1070941839 /nfs/dbraw/zinc/94/18/39/1070941839.db2.gz QWBFCCXONCRIGM-BQYQJAHWSA-N 0 0 628.553 8.327 50 5 KKBARN O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C/C=c1\c2cccc3cccc(c23)n1Cc1ccccc1 ZINC000685944765 1070946284 /nfs/dbraw/zinc/94/62/84/1070946284.db2.gz VZAVLIONBDQIRV-UVHMKAGCSA-N 0 0 613.542 7.087 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1\C=NN(c2ccccc2)[P@]1(=Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102943716 1070981028 /nfs/dbraw/zinc/98/10/28/1070981028.db2.gz QOLMVMFRUHRHJQ-QHGAFFLDSA-N 0 0 533.572 7.813 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1\C=NN(c2ccccc2)[P@]1(=Nc1ccc([N+](=O)[O-])cc1Br)N1CCOCC1 ZINC000102945952 1070982404 /nfs/dbraw/zinc/98/24/04/1070982404.db2.gz GCOSVBFZONZSQN-MUBMCHHZSA-N 0 0 621.476 7.497 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 ZINC000084429307 1071166476 /nfs/dbraw/zinc/16/64/76/1071166476.db2.gz DMPUUBXDPAHJAF-UPEQZEQLSA-N 0 0 502.527 5.054 50 5 KKBARN CCOC(=O)c1c2nc3ccccc3nc2n(-c2ccccc2C)c1NC(=O)/C=C\c1ccc([N+](=O)[O-])cc1 ZINC000033575081 1071200058 /nfs/dbraw/zinc/20/00/58/1071200058.db2.gz HAGNJFLWQOCIMN-VKAVYKQESA-N 0 0 521.533 5.619 50 5 KKBARN O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12 ZINC000229647973 1071252609 /nfs/dbraw/zinc/25/26/09/1071252609.db2.gz QLVSTNCGMUSMBH-XLCRYHPNSA-N 0 0 547.592 5.638 50 5 KKBARN COc1ccc(-c2noc(C3=Cc4c(c5ccc6cc(OC)c(OC)cc6c5c(OC)c4OC)CCN3C)n2)cc1 ZINC000824693018 1071286166 /nfs/dbraw/zinc/28/61/66/1071286166.db2.gz LVJJNXABVYVMHX-UHFFFAOYSA-N 0 0 553.615 6.072 50 5 KKBARN O=C(CN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)SC1Cc1nc2ccccc2s1)c1ccc(Cl)cc1 ZINC000886016172 1071315727 /nfs/dbraw/zinc/31/57/27/1071315727.db2.gz YAWWVHJVUBGELQ-QRVIBDJDSA-N 0 0 535.026 6.596 50 5 KKBARN COC(=O)c1cc(Sc2ccccc2[N+](=O)[O-])c(NC(=O)/C=C\c2cc(OC)c(OC)c(OC)c2)s1 ZINC000102935899 1071321187 /nfs/dbraw/zinc/32/11/87/1071321187.db2.gz KEGGBEUYMFILJA-KTKRTIGZSA-N 0 0 530.580 5.272 50 5 KKBARN CC(C)(C)[C@H]1Cc2c(nc3ccccc3c2C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)/C(=C/c2ccc3c(c2)OCO3)C1 ZINC000103079312 1071330806 /nfs/dbraw/zinc/33/08/06/1071330806.db2.gz 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CNC(=O)c1sc(N2N=C3/C(=C/c4ccc([N+](=O)[O-])cc4)CCC[C@@H]3[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000112370549 1071341950 /nfs/dbraw/zinc/34/19/50/1071341950.db2.gz OQNSSUDHRTWNRK-CVJPFTKRSA-N 0 0 532.582 5.429 50 5 KKBARN CCOc1ccccc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1ccc([N+](=O)[O-])cc1 ZINC000097979014 1072837376 /nfs/dbraw/zinc/83/73/76/1072837376.db2.gz XCEXQAFKKNGHHQ-DYTRJAOYSA-N 0 0 537.572 6.214 50 5 KKBARN O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000097984231 1072840713 /nfs/dbraw/zinc/84/07/13/1072840713.db2.gz ZYWWWHFAYPPQST-HNUILPQMSA-N 0 0 672.119 7.394 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccc4oc5ccc(-c6[nH]c(-c7ccc([N+](=O)[O-])cc7)nc6-c6ccccc6)cc5c4c3)[nH]2)cc1 ZINC000150416975 1072902753 /nfs/dbraw/zinc/90/27/53/1072902753.db2.gz MAPGHYWPTKAQPD-UHFFFAOYSA-N 0 0 694.707 10.851 50 5 KKBARN COc1cc(C(=O)NC(=S)NCCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccc(Cl)cc1 ZINC000100365896 193903080 /nfs/dbraw/zinc/90/30/80/193903080.db2.gz JKMWQTFDFQTRME-UHFFFAOYSA-N 0 0 563.463 5.596 50 5 KKBARN O=C(N[C@@H](Cc1ccccc1)C(=O)O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccco1 ZINC000102760338 193919330 /nfs/dbraw/zinc/91/93/30/193919330.db2.gz HMZQBUMNJGDSGX-ZCYQVOJMSA-N 0 0 592.402 5.215 50 5 KKBARN COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccccc5)cc([N+](=O)[O-])c4)cc3n2)cc1 ZINC000000666516 551517462 /nfs/dbraw/zinc/51/74/62/551517462.db2.gz IVTHOOAEYBYTIK-UHFFFAOYSA-N 0 0 549.465 6.377 50 5 KKBARN COc1ccc(-c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c3cc(Br)ccc3n2)cc1 ZINC000000673595 551520073 /nfs/dbraw/zinc/52/00/73/551520073.db2.gz JIEUHEJQSPWYGZ-UHFFFAOYSA-N 0 0 508.328 5.842 50 5 KKBARN CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)N(C(=O)CC)c1ccccc1-2 ZINC000000684613 551525415 /nfs/dbraw/zinc/52/54/15/551525415.db2.gz YQSUAWWUBWCXAM-XMMPIXPASA-N 0 0 503.540 5.653 50 5 KKBARN COc1ccc(-c2cc(C(=O)Nc3cc(Oc4cncc(Cl)c4)cc([N+](=O)[O-])c3)c3ccccc3n2)cc1 ZINC000000711792 551533410 /nfs/dbraw/zinc/53/34/10/551533410.db2.gz CHCCODCILUGOPC-UHFFFAOYSA-N 0 0 526.936 6.912 50 5 KKBARN Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccco2)C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000000738966 551539959 /nfs/dbraw/zinc/53/99/59/551539959.db2.gz VDRHLLZJTRKTSE-UHFFFAOYSA-N 0 0 529.597 5.569 50 5 KKBARN Cc1nn(-c2ccc(C)cc2)c(NC(=O)CN(CC(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000000738909 551539963 /nfs/dbraw/zinc/53/99/63/551539963.db2.gz HKKRUAXWAPPJGE-UHFFFAOYSA-N 0 0 525.609 5.801 50 5 KKBARN Cc1ccc(C(=O)N(CC(=O)N(Cc2cccs2)Cc2ccccc2)C2CCCCC2)cc1[N+](=O)[O-] ZINC000000742512 551540776 /nfs/dbraw/zinc/54/07/76/551540776.db2.gz WKHWNPVOBXDCCP-UHFFFAOYSA-N 0 0 505.640 5.969 50 5 KKBARN Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CCc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000743759 551541072 /nfs/dbraw/zinc/54/10/72/551541072.db2.gz PEIJNUBZZKXTOR-UHFFFAOYSA-N 0 0 539.636 5.710 50 5 KKBARN Cc1cc(-c2ccccc2)nc2cc(C(=O)Nc3cc(Oc4ccc5c(c4)CCC5)cc([N+](=O)[O-])c3)nn21 ZINC000000829544 551545814 /nfs/dbraw/zinc/54/58/14/551545814.db2.gz AOGKTJNXUQPERD-UHFFFAOYSA-N 0 0 505.534 6.146 50 5 KKBARN COc1cc(NC(=O)c2cnn3c2nc(-c2ccc(Br)cc2)cc3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000000845253 551548613 /nfs/dbraw/zinc/54/86/13/551548613.db2.gz NTOWJILYIOLMOA-UHFFFAOYSA-N 0 0 536.264 5.347 50 5 KKBARN COc1ccccc1N1C(=O)c2ccccc2N[C@]12c1ccccc1N(Cc1cccc([N+](=O)[O-])c1)C2=O ZINC000001088848 551606962 /nfs/dbraw/zinc/60/69/62/551606962.db2.gz VZYGTGSGRUMRPS-GDLZYMKVSA-N 0 0 506.518 5.076 50 5 KKBARN COc1ccccc1N1C(=O)c2ccccc2N[C@@]12c1ccccc1N(Cc1cccc([N+](=O)[O-])c1)C2=O ZINC000001088849 551607060 /nfs/dbraw/zinc/60/70/60/551607060.db2.gz VZYGTGSGRUMRPS-LJAQVGFWSA-N 0 0 506.518 5.076 50 5 KKBARN CC(=O)c1c(C)oc2ccc(N(C(=O)c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3cccc4cccnc43)cc21 ZINC000001121384 551612975 /nfs/dbraw/zinc/61/29/75/551612975.db2.gz UMKYHBXYEWJRTH-UHFFFAOYSA-N 0 0 529.530 5.436 50 5 KKBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1 ZINC000001207379 551624816 /nfs/dbraw/zinc/62/48/16/551624816.db2.gz PFBFFYPTQCOJHZ-UHFFFAOYSA-N 0 0 502.708 5.836 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F ZINC000001307713 551639404 /nfs/dbraw/zinc/63/94/04/551639404.db2.gz YAVFPELZYVJJBL-ISKFKSNPSA-N 0 0 553.497 6.578 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000001311686 551639556 /nfs/dbraw/zinc/63/95/56/551639556.db2.gz WVLGEHNEHBKCGS-UBFVSLLYSA-N 0 0 550.354 6.213 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3cccs3)N4)cc([N+](=O)[O-])c2)c1 ZINC000001309757 551639640 /nfs/dbraw/zinc/63/96/40/551639640.db2.gz IUUDJLOPKKTQAY-SQJMNOBHSA-N 0 0 585.608 7.990 50 5 KKBARN CCOC(=O)COc1cc(NC(=O)c2sccc2Oc2ccc([N+](=O)[O-])cc2F)c(Cl)cc1Cl ZINC000001397970 551661261 /nfs/dbraw/zinc/66/12/61/551661261.db2.gz ROCGIHQSVDAYCU-UHFFFAOYSA-N 0 0 529.329 6.089 50 5 KKBARN C[C@@H]1C[C@@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)c2ccccc2N1C(=O)c1ccc(F)cc1 ZINC000001738906 551691216 /nfs/dbraw/zinc/69/12/16/551691216.db2.gz HANABMJWDVGGJE-PIIWDFAUSA-N 0 0 509.537 6.561 50 5 KKBARN O=C(OC[C@H]1[C@@H](COC(=O)c2cc([N+](=O)[O-])ccc2Cl)C1(Cl)Cl)c1cc([N+](=O)[O-])ccc1Cl ZINC000001751540 551693390 /nfs/dbraw/zinc/69/33/90/551693390.db2.gz FICJIEWNSLPRSI-OKILXGFUSA-N 0 0 538.123 5.244 50 5 KKBARN Cc1nc2sc(C(=O)c3cccc([N+](=O)[O-])c3)c(N)c2c(-c2ccco2)c1C(=O)Nc1ccc(Cl)cc1 ZINC000001763023 551694715 /nfs/dbraw/zinc/69/47/15/551694715.db2.gz RVVMNGQLJFNENZ-UHFFFAOYSA-N 0 0 532.965 6.492 50 5 KKBARN C[C@@H]1C[C@@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)c2ccccc2N1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000001784080 551698796 /nfs/dbraw/zinc/69/87/96/551698796.db2.gz ZWYADODLGKHDSA-PIIWDFAUSA-N 0 0 536.544 6.330 50 5 KKBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 ZINC000001812073 551706688 /nfs/dbraw/zinc/70/66/88/551706688.db2.gz VDEMNTRHQWJILL-XYOKQWHBSA-N 0 0 548.780 7.624 50 5 KKBARN O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 ZINC000001813738 551706976 /nfs/dbraw/zinc/70/69/76/551706976.db2.gz MCVZKMASUDQWFF-UHFFFAOYSA-N 0 0 506.914 7.925 50 5 KKBARN O=C(Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)c2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000001837394 551712814 /nfs/dbraw/zinc/71/28/14/551712814.db2.gz WMBIXLMZNAHRSP-UHFFFAOYSA-N 0 0 590.548 7.592 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3cccs3)N4)cc([N+](=O)[O-])c2)cc1 ZINC000001838693 551713010 /nfs/dbraw/zinc/71/30/10/551713010.db2.gz NMLODEOFSUUBKS-OFNKIYASSA-N 0 0 573.553 6.956 50 5 KKBARN CC1(C)Cc2c(sc3nc(SCc4ccccc4)nc(SCc4ccc([N+](=O)[O-])cc4)c23)CO1 ZINC000001849302 551715360 /nfs/dbraw/zinc/71/53/60/551715360.db2.gz SAWCUVRKLOVICG-UHFFFAOYSA-N 0 0 509.678 7.035 50 5 KKBARN Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc32)cc1[N+](=O)[O-] ZINC000001860191 551716919 /nfs/dbraw/zinc/71/69/19/551716919.db2.gz JCPXIYJWNCUOST-UHFFFAOYSA-N 0 0 505.324 5.921 50 5 KKBARN Cc1cc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1 ZINC000001864103 551717528 /nfs/dbraw/zinc/71/75/28/551717528.db2.gz USUPOLSOGGNKFK-UHFFFAOYSA-N 0 0 580.141 5.775 50 5 KKBARN Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2sc3c(c21)C[C@H](c1ccccc1)S[C@H]3c1ccccc1 ZINC000001865635 551718048 /nfs/dbraw/zinc/71/80/48/551718048.db2.gz JUNFLXCNDTUBEI-VWNXMTODSA-N 0 0 542.711 7.594 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cnn4c3N[C@H](c3cccs3)C[C@H]4C(F)(F)F)cc([N+](=O)[O-])c2)cc1 ZINC000001867700 551718394 /nfs/dbraw/zinc/71/83/94/551718394.db2.gz AEIBMPISDLXFEC-GMAHTHKFSA-N 0 0 573.553 6.956 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3ccc(Cl)cc3)C1=N2 ZINC000001876720 551722751 /nfs/dbraw/zinc/72/27/51/551722751.db2.gz YFEJKRRAHOWEOP-MUUNZHRXSA-N 0 0 560.017 7.538 50 5 KKBARN COc1ccc(/C=C2\CCCC3=C2N=c2s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n2[C@H]3c2ccc(OC)cc2)cc1 ZINC000002049076 551737096 /nfs/dbraw/zinc/73/70/96/551737096.db2.gz JJCOIPWPCWJDCS-YDRBULEKSA-N 0 0 565.651 5.408 50 5 KKBARN O=C(Nc1ccc(-c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])c(Cl)c2)cc1Cl)c1ccccc1[N+](=O)[O-] ZINC000002054292 551739413 /nfs/dbraw/zinc/73/94/13/551739413.db2.gz RDOAJWUSRBEITC-UHFFFAOYSA-N 0 0 551.342 6.981 50 5 KKBARN CCOc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000002084798 551754609 /nfs/dbraw/zinc/75/46/09/551754609.db2.gz IBGFWTOIUTYXFS-XKZIYDEJSA-N 0 0 537.366 5.988 50 5 KKBARN Cc1cccc(N2C(=O)c3cc(I)ccc3N[C@H]2c2cc(Cl)ccc2[N+](=O)[O-])c1 ZINC000002085559 551755349 /nfs/dbraw/zinc/75/53/49/551755349.db2.gz CVLYQLOMQDVKGZ-HXUWFJFHSA-N 0 0 519.726 5.932 50 5 KKBARN O=[N+]([O-])c1ccc(-c2cs/c(=N\c3cccc(Br)c3)n2-c2cccc(Br)c2)cc1 ZINC000002088059 551757548 /nfs/dbraw/zinc/75/75/48/551757548.db2.gz SNVXROVFDROTMM-FLFQWRMESA-N 0 0 531.229 6.871 50 5 KKBARN CCCOC(=O)c1c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc(C)c1-c1ccc(C2CCCCC2)cc1 ZINC000002090900 551758643 /nfs/dbraw/zinc/75/86/43/551758643.db2.gz DLADXGMNDJHKPG-UHFFFAOYSA-N 0 0 520.651 7.807 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cnn4c3nc(-c3ccccc3)cc4C(F)F)cc([N+](=O)[O-])c2)cc1 ZINC000002110276 551766927 /nfs/dbraw/zinc/76/69/27/551766927.db2.gz VGXHODWSTFQECK-UHFFFAOYSA-N 0 0 545.502 6.685 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)c1cccc(COc2ccc(Cl)cc2)c1 ZINC000002113270 551768506 /nfs/dbraw/zinc/76/85/06/551768506.db2.gz PSGJQGNLMNXHEW-UHFFFAOYSA-N 0 0 509.345 7.525 50 5 KKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 ZINC000002162582 551780991 /nfs/dbraw/zinc/78/09/91/551780991.db2.gz NALZTKJVOPWHKL-UHFFFAOYSA-N 0 0 564.394 8.792 50 5 KKBARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Oc1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000002162525 551781021 /nfs/dbraw/zinc/78/10/21/551781021.db2.gz ZXGOUZBLDZJEJA-UHFFFAOYSA-N 0 0 536.821 7.381 50 5 KKBARN CC(C)(C)CC(C)(C)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2NC(=O)c2ccc3ccccc3c2O)cc1 ZINC000002163973 551781576 /nfs/dbraw/zinc/78/15/76/551781576.db2.gz YLLOZNGBTSDGQM-UHFFFAOYSA-N 0 0 556.659 7.878 50 5 KKBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3c4ccccc4cc4ccccc43)sc2=N1 ZINC000002174274 551783071 /nfs/dbraw/zinc/78/30/71/551783071.db2.gz HXQVPMDEVYIMCO-IMMOAUGXSA-N 0 0 593.752 7.304 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cc(Cl)cc(Cl)c2)c(=O)n1Cc1ccc(Cl)cc1 ZINC000002235706 551798368 /nfs/dbraw/zinc/79/83/68/551798368.db2.gz YSSHSHAFMBAWJI-UHFFFAOYSA-N 0 0 520.807 6.601 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(F)c(Cl)c2)c(=O)n1Cc1ccc(Cl)cc1 ZINC000002253440 551801939 /nfs/dbraw/zinc/80/19/39/551801939.db2.gz IPYRUQUHPPSYBL-UHFFFAOYSA-N 0 0 504.352 6.086 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3ccccc3C)C1=N2 ZINC000002317881 551809226 /nfs/dbraw/zinc/80/92/26/551809226.db2.gz GOEOIRGYQOBJBL-LJAQVGFWSA-N 0 0 539.599 7.193 50 5 KKBARN c1ccc(CSc2nnc3c4c5c(sc4n4c(SCc6ccccc6)nnc4n23)CCCC5)cc1 ZINC000002266469 552085406 /nfs/dbraw/zinc/08/54/06/552085406.db2.gz PCIATNYONKYYEW-UHFFFAOYSA-N 0 0 514.705 6.450 50 5 KKBARN O=c1c2ccccc2nc(-c2ccc([N+](=O)[O-])cc2)n1-c1cc(Br)ccc1Br ZINC000002276415 552086663 /nfs/dbraw/zinc/08/66/63/552086663.db2.gz CVQZQXOVSIOROA-UHFFFAOYSA-N 0 0 501.134 5.486 50 5 KKBARN CC1=CC(C)(C)N(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc21 ZINC000002286053 552087609 /nfs/dbraw/zinc/08/76/09/552087609.db2.gz ZSZOHMSKZVHTQF-UHFFFAOYSA-N 0 0 521.913 6.218 50 5 KKBARN COc1ccccc1NC(=O)c1c(C)c(-c2ccccc2)sc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002290356 552088129 /nfs/dbraw/zinc/08/81/29/552088129.db2.gz JVPXVSHUPDTYMR-UHFFFAOYSA-N 0 0 532.534 6.053 50 5 KKBARN Cc1ccc(C(C)C)c(OCCOc2ccc([N+](=O)[O-])cc2-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 ZINC000002296820 552089499 /nfs/dbraw/zinc/08/94/99/552089499.db2.gz ZKCFYCLIQRPTMB-UHFFFAOYSA-N 0 0 519.623 6.328 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc21)c1cccc([N+](=O)[O-])c1 ZINC000002312801 552091128 /nfs/dbraw/zinc/09/11/28/552091128.db2.gz KHRZMUBPLLDUKI-UHFFFAOYSA-N 0 0 525.742 6.266 50 5 KKBARN COc1cccc(Oc2c(C)oc3cc(Oc4c([N+](=O)[O-])cc(C(F)(F)F)cc4[N+](=O)[O-])ccc3c2=O)c1 ZINC000002317041 552092958 /nfs/dbraw/zinc/09/29/58/552092958.db2.gz IHSQCVGPJPAWKO-UHFFFAOYSA-N 0 0 532.383 6.530 50 5 KKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H](c1ccc(Cl)cc1)N1c3ccccc3N=C(Cl)C1=N2 ZINC000002318217 552093231 /nfs/dbraw/zinc/09/32/31/552093231.db2.gz AZAASXFXGYFGSV-JOCHJYFZSA-N 0 0 503.349 6.664 50 5 KKBARN CC[C@H]1CCc2c(sc3nc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)n(-c4ccccc4)c(=O)c23)C1 ZINC000002352140 552100218 /nfs/dbraw/zinc/10/02/18/552100218.db2.gz DUVAEBKYQUAELV-INIZCTEOSA-N 0 0 520.636 5.601 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccccc1 ZINC000002381346 552107601 /nfs/dbraw/zinc/10/76/01/552107601.db2.gz QMQAKIGNOMCMLA-UHFFFAOYSA-N 0 0 500.389 6.201 50 5 KKBARN COc1ccc(-c2cc(-c3nnc(COC(=O)/C=C/c4cccc([N+](=O)[O-])c4)o3)c3ccccc3n2)cc1OC ZINC000002622469 552138409 /nfs/dbraw/zinc/13/84/09/552138409.db2.gz MBZLUGYFIPKYMJ-JLHYYAGUSA-N 0 0 538.516 5.634 50 5 KKBARN CCOC(=O)c1c(-c2ccccc2)csc1N[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000002682652 552155719 /nfs/dbraw/zinc/15/57/19/552155719.db2.gz WNNQIKYXYUNXIZ-OAQYLSRUSA-N 0 0 542.828 6.038 50 5 KKBARN Cc1ccc2nc(NC(=O)CSc3nc4c5ccccc5[nH]c4c(=O)n3-c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000002720973 552164075 /nfs/dbraw/zinc/16/40/75/552164075.db2.gz JZGXXEZSVAGBJW-UHFFFAOYSA-N 0 0 542.602 5.424 50 5 KKBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccc(C)c(Cl)c2)sc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002735281 552169847 /nfs/dbraw/zinc/16/98/47/552169847.db2.gz BEQRKOLDJXPGEH-UHFFFAOYSA-N 0 0 501.948 5.608 50 5 KKBARN O=C(Nc1ccc(-c2ccc(NC(=O)c3ccc(F)c([N+](=O)[O-])c3)c(Cl)c2)cc1Cl)c1ccc(F)c([N+](=O)[O-])c1 ZINC000002738532 552171003 /nfs/dbraw/zinc/17/10/03/552171003.db2.gz ROEAZESUBULZNO-UHFFFAOYSA-N 0 0 587.322 7.260 50 5 KKBARN O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000002746968 552174270 /nfs/dbraw/zinc/17/42/70/552174270.db2.gz ILKGYSKBWSSJOU-UHFFFAOYSA-N 0 0 567.341 7.107 50 5 KKBARN CCCCOc1ccc(C(=O)NN2C(=O)c3cc(Br)ccc3N[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002747251 552174495 /nfs/dbraw/zinc/17/44/95/552174495.db2.gz LQHQKATUPNFDQU-QHCPKHFHSA-N 0 0 539.386 5.448 50 5 KKBARN O=C1c2cc(I)ccc2N[C@H](c2c3ccccc3cc3ccccc32)N1c1ccc(Cl)cc1 ZINC000002748936 552175202 /nfs/dbraw/zinc/17/52/02/552175202.db2.gz JXMHPTYDEALUHC-MHZLTWQESA-N 0 0 560.822 8.022 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1Cl)N(C(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1C(F)(F)F ZINC000002759314 552181761 /nfs/dbraw/zinc/18/17/61/552181761.db2.gz QKAPHONWWKOYDS-UHFFFAOYSA-N 0 0 528.226 6.316 50 5 KKBARN O=C(COC(=O)c1c2ccccc2nc2c1CCCC2)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000002773129 552185461 /nfs/dbraw/zinc/18/54/61/552185461.db2.gz SPWJPFFZXPUTNN-UHFFFAOYSA-N 0 0 516.937 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CCOc1ccccc1-n1c2nc(SCc3cccc([N+](=O)[O-])c3)n(-c3ccc(F)cc3)c(=O)c2sc1=S ZINC000003034611 552270057 /nfs/dbraw/zinc/27/00/57/552270057.db2.gz OCUJGTOAKVWYGS-UHFFFAOYSA-N 0 0 566.661 6.706 50 5 KKBARN Cc1ccccc1-n1c2nc(SCc3cccc([N+](=O)[O-])c3)n(-c3ccccc3)c(=O)c2sc1=S ZINC000003034837 552270843 /nfs/dbraw/zinc/27/08/43/552270843.db2.gz NOLMNVNEOQWWKU-UHFFFAOYSA-N 0 0 518.645 6.476 50 5 KKBARN O=C(Nc1ccc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000003090134 552286686 /nfs/dbraw/zinc/28/66/86/552286686.db2.gz YRIMUGZOARGDNA-UHFFFAOYSA-N 0 0 551.342 6.981 50 5 KKBARN O=C1OC(c2cc(I)ccc2Cl)=N/C1=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000003108846 552289231 /nfs/dbraw/zinc/28/92/31/552289231.db2.gz GVUJJTXOTUSRPI-GIJQJNRQSA-N 0 0 591.701 5.898 50 5 KKBARN O=C(c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1cccc(C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000003123043 552291151 /nfs/dbraw/zinc/29/11/51/552291151.db2.gz ZNNBACJVUMMILB-UHFFFAOYSA-N 0 0 560.518 7.550 50 5 KKBARN CC(=O)c1cccc(NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc(C(=O)Nc3cccc(C(C)=O)c3)c2)c1 ZINC000003142869 552295308 /nfs/dbraw/zinc/29/53/08/552295308.db2.gz PMQUPOHGXLLMRF-UHFFFAOYSA-N 0 0 564.554 5.757 50 5 KKBARN Cc1ccccc1N(C(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1)c1ccc2ccccc2c1 ZINC000003143274 552295961 /nfs/dbraw/zinc/29/59/61/552295961.db2.gz OFGJMIPYRALHPG-UHFFFAOYSA-N 0 0 527.536 6.836 50 5 KKBARN O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Cl)cc1Cl ZINC000003149035 552297466 /nfs/dbraw/zinc/29/74/66/552297466.db2.gz ABBUTFPCNKGWIT-UHFFFAOYSA-N 0 0 504.782 7.598 50 5 KKBARN O=C(Nc1ccc(C(OC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000003180177 552300260 /nfs/dbraw/zinc/30/02/60/552300260.db2.gz CGFZPNKCAYEKCD-UHFFFAOYSA-N 0 0 512.362 6.024 50 5 KKBARN Cc1cccc(Nc2cc3c(=O)n(-c4cccc(C)c4)c(=O)c4ccc5c(=O)n(-c6cccc(C)c6)c(=O)c2c5c43)c1 ZINC000003186853 552301419 /nfs/dbraw/zinc/30/14/19/552301419.db2.gz 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O=C(c1cccc([N+](=O)[O-])c1)N(CCCN1C(=O)c2cccc3cccc(c32)C1=O)c1ccc(Oc2ccccc2)cc1 ZINC000004256957 552453128 /nfs/dbraw/zinc/45/31/28/552453128.db2.gz FOQCKJNCYFDKAB-UHFFFAOYSA-N 0 0 571.589 6.873 50 5 KKBARN O=Nc1c(Br)cc(Br)c2ccc3c(Br)cc(Br)c(N=O)c3c21 ZINC000005538821 552504129 /nfs/dbraw/zinc/50/41/29/552504129.db2.gz FUQLZUUMTOPJPU-UHFFFAOYSA-N 0 0 551.814 7.839 50 5 KKBARN CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2NCCCc2ccccc2)sc2c1CCCC2 ZINC000006089557 552532289 /nfs/dbraw/zinc/53/22/89/552532289.db2.gz LIBAGGTUCCCXIR-UHFFFAOYSA-N 0 0 507.612 6.009 50 5 KKBARN O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2-c2cccc(I)c2)cc([N+](=O)[O-])c1 ZINC000006143781 552545498 /nfs/dbraw/zinc/54/54/98/552545498.db2.gz JBFNILRZURRUCU-UHFFFAOYSA-N 0 0 538.261 5.057 50 5 KKBARN Cc1cc(-n2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)ccc1Br ZINC000006148277 552549347 /nfs/dbraw/zinc/54/93/47/552549347.db2.gz XSCYITIBWCCWDU-UHFFFAOYSA-N 0 0 505.288 5.523 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1 ZINC000006190771 552563811 /nfs/dbraw/zinc/56/38/11/552563811.db2.gz CMPOBWCZZJJMGI-JGCGQSQUSA-N 0 0 561.667 7.257 50 5 KKBARN COc1ccc(-c2nc3c([nH]2)c2cc(I)ccc2c2ccc(I)cc32)cc1 ZINC000006240005 552573176 /nfs/dbraw/zinc/57/31/76/552573176.db2.gz FPONBCMLRPTLBP-UHFFFAOYSA-N 0 0 576.175 6.754 50 5 KKBARN C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)N3c4ccccc4Sc4ccccc43)cc2[N+](=O)[O-])C1 ZINC000006298915 552580000 /nfs/dbraw/zinc/58/00/00/552580000.db2.gz HBSJCHRYYQZXGZ-GOSISDBHSA-N 0 0 503.580 5.817 50 5 KKBARN Oc1cccc(-c2nc3c([nH]2)c2cc(I)ccc2c2ccc(I)cc32)c1 ZINC000006445394 552587922 /nfs/dbraw/zinc/58/79/22/552587922.db2.gz MFBFCIKEPJIKGQ-UHFFFAOYSA-N 0 0 562.148 6.451 50 5 KKBARN Fc1ccc(-c2nc3c([nH]2)c2cc(I)ccc2c2ccc(I)cc32)cc1 ZINC000006445700 552588284 /nfs/dbraw/zinc/58/82/84/552588284.db2.gz PBWKSCQCAHKKMI-UHFFFAOYSA-N 0 0 564.139 6.885 50 5 KKBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccc(C)c(Cl)c2)sc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000006599487 552601202 /nfs/dbraw/zinc/60/12/02/552601202.db2.gz YWFXMKBQUBQSJS-UHFFFAOYSA-N 0 0 536.393 6.261 50 5 KKBARN CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)c([N+](=O)[O-])c1 ZINC000006600702 552602664 /nfs/dbraw/zinc/60/26/64/552602664.db2.gz SGHQSAMMOFLAGK-URFUVCHWSA-N 0 0 598.247 5.403 50 5 KKBARN CCOc1ccc(C(=O)Nc2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)cc1[N+](=O)[O-] ZINC000006601913 552606338 /nfs/dbraw/zinc/60/63/38/552606338.db2.gz OQWISHFATXTPFG-UHFFFAOYSA-N 0 0 563.735 6.312 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1NCc1ccccc1 ZINC000008384651 552989801 /nfs/dbraw/zinc/98/98/01/552989801.db2.gz OSWFOMBYTLNBGC-UHFFFAOYSA-N 0 0 501.465 5.461 50 5 KKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC1CCC(CC2CCC(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000008399313 553000797 /nfs/dbraw/zinc/00/07/97/553000797.db2.gz BQNMUGQSJSSPJH-JYFOCSDGSA-N 0 0 560.651 5.970 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000008401275 553006280 /nfs/dbraw/zinc/00/62/80/553006280.db2.gz PGBMRVNWWUOCNX-UPWSPCOFSA-N 0 0 669.634 5.535 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1ccc(OC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc1 ZINC000008424380 553013519 /nfs/dbraw/zinc/01/35/19/553013519.db2.gz TURKKULFCVSNRJ-UHFFFAOYSA-N 0 0 639.546 7.587 50 5 KKBARN O=C(CSc1nc2ccc(NC(=O)c3ccc(Br)cc3)cc2s1)Nc1ccccc1[N+](=O)[O-] ZINC000008424642 553014032 /nfs/dbraw/zinc/01/40/32/553014032.db2.gz KDMGSRMALPDSKG-UHFFFAOYSA-N 0 0 543.424 5.950 50 5 KKBARN O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(I)cc1)C(c1ccccc1)c1ccccc1 ZINC000008425146 553015022 /nfs/dbraw/zinc/01/50/22/553015022.db2.gz SWMOFAUJGCJSNN-SANMLTNESA-N 0 0 605.432 5.698 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Cl)cc2C2CCCCC2)cc([N+](=O)[O-])c1)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 ZINC000008432498 553026222 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Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCCC5)cc4)cs3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000008442589 553043928 /nfs/dbraw/zinc/04/39/28/553043928.db2.gz FWKDCNDSFUVKCN-GDLZYMKVSA-N 0 0 587.727 6.475 50 5 KKBARN CC1(C)C[C@@H](NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])C[C@](C)(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1 ZINC000008444510 553050621 /nfs/dbraw/zinc/05/06/21/553050621.db2.gz HSHUTCIVSWXNTR-GYCJOSAFSA-N 0 0 537.400 5.555 50 5 KKBARN CC(C)[C@@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 ZINC000008449508 553057326 /nfs/dbraw/zinc/05/73/26/553057326.db2.gz HROWTBLKVBYFHV-PXXGELSRSA-N 0 0 696.348 5.251 50 5 KKBARN CC(C)[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 ZINC000008449507 553057356 /nfs/dbraw/zinc/05/73/56/553057356.db2.gz HROWTBLKVBYFHV-MLXIPFCNSA-N 0 0 696.348 5.251 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 ZINC000008451624 553061748 /nfs/dbraw/zinc/06/17/48/553061748.db2.gz JTRFRJSSTALKDH-ADUBFANXSA-N 0 0 695.750 5.910 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(OC)cc4)CCC[C@@H]3[C@@H]2c2ccc(OC)cc2)n1 ZINC000008455297 553072006 /nfs/dbraw/zinc/07/20/06/553072006.db2.gz AZJLFQLGQOQLTN-VKPYTJFWSA-N 0 0 515.570 5.265 50 5 KKBARN Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008455421 553072406 /nfs/dbraw/zinc/07/24/06/553072406.db2.gz ATLXYDPAHQITJW-QXCHSPKTSA-N 0 0 503.540 5.705 50 5 KKBARN Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008455419 553072421 /nfs/dbraw/zinc/07/24/21/553072421.db2.gz ATLXYDPAHQITJW-AFTIPQHOSA-N 0 0 503.540 5.705 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4cccc([N+](=O)[O-])c4)CCC[C@@H]3[C@@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000008455458 553072525 /nfs/dbraw/zinc/07/25/25/553072525.db2.gz VYXMSYOEPBOPMV-YOVHSLHWSA-N 0 0 545.512 5.064 50 5 KKBARN CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccc([N+](=O)[O-])c4)CCC[C@@H]3[C@@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000008455439 553072539 /nfs/dbraw/zinc/07/25/39/553072539.db2.gz MKHOQEPBUQNZRU-YOVHSLHWSA-N 0 0 534.960 5.810 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(Br)cc4)CCC[C@@H]3[C@H]2c2ccc(Br)cc2)n1 ZINC000008455473 553072554 /nfs/dbraw/zinc/07/25/54/553072554.db2.gz DNGFGJMCBHNZBM-PJFBIYSNSA-N 0 0 613.310 6.773 50 5 KKBARN COc1ccc([C@@H]2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)n(-c4ccccc4)c3C2)cc1 ZINC000008592715 553084178 /nfs/dbraw/zinc/08/41/78/553084178.db2.gz NIYKVTDMCXVTOM-NRFANRHFSA-N 0 0 549.608 6.458 50 5 KKBARN COc1ccc([C@@H]2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)n(-c4ccccc4N)c3C2)cc1 ZINC000008592767 553084464 /nfs/dbraw/zinc/08/44/64/553084464.db2.gz XTMMJZBCZOJBNM-FQEVSTJZSA-N 0 0 564.623 6.040 50 5 aggregator KKBARN Cc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000008595418 553088894 /nfs/dbraw/zinc/08/88/94/553088894.db2.gz PUKNPAIYJMMTGC-SANMLTNESA-N 0 0 540.555 5.727 50 5 KKBARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008626533 553103783 /nfs/dbraw/zinc/10/37/83/553103783.db2.gz LVMXSTRRKOIEBF-UHFFFAOYSA-N 0 0 529.302 5.846 50 5 KKBARN CC(C)(C)c1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C(C)(C)C)cc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000008626758 553104190 /nfs/dbraw/zinc/10/41/90/553104190.db2.gz CCHPWHQANFFJQQ-UHFFFAOYSA-N 0 0 600.512 9.720 50 5 KKBARN O=C(Nc1ccc(N2C(=O)c3cccc4cccc(c43)C2=O)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000008688014 553117033 /nfs/dbraw/zinc/11/70/33/553117033.db2.gz LCIUHJNDXFCGLP-UHFFFAOYSA-N 0 0 520.545 5.791 50 5 KKBARN O=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc43)nc2c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000008721690 553129494 /nfs/dbraw/zinc/12/94/94/553129494.db2.gz BTWGWSLAVAMYDS-UHFFFAOYSA-N 0 0 502.943 5.262 50 5 KKBARN CC(C)(C)c1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1 ZINC000008816629 553152143 /nfs/dbraw/zinc/15/21/43/553152143.db2.gz WCXHGUWJHKKEBM-UHFFFAOYSA-N 0 0 502.615 5.232 50 5 KKBARN Cc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000008827417 553156753 /nfs/dbraw/zinc/15/67/53/553156753.db2.gz CEKOURLIPNGACD-SFHVURJKSA-N 0 0 512.341 5.287 50 5 KKBARN O=C(Nc1cc(OCc2ccccc2)c(Cl)cc1Cl)c1sccc1Oc1ccc([N+](=O)[O-])cc1 ZINC000008855318 553167294 /nfs/dbraw/zinc/16/72/94/553167294.db2.gz UUYWUQBHXAYDFO-UHFFFAOYSA-N 0 0 515.374 7.587 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1 ZINC000009045453 553203259 /nfs/dbraw/zinc/20/32/59/553203259.db2.gz UYLMYQFDWWXYKM-GDLZYMKVSA-N 0 0 519.586 6.134 50 5 KKBARN COc1ccccc1NC(=O)CSc1nnc2c3sc4nc(CC(C)C)c5c(c4c3ncn12)CCC5 ZINC000009076615 553207965 /nfs/dbraw/zinc/20/79/65/553207965.db2.gz ZGCPLFQEVNYZTK-UHFFFAOYSA-N 0 0 518.668 5.314 50 5 KKBARN CCCCCC(=O)Oc1cn(Cc2ccc(F)cc2)c2nc(CCCCC)n3c4ccccc4nc3c12 ZINC000009124539 553212828 /nfs/dbraw/zinc/21/28/28/553212828.db2.gz PWFQULWLZZPEAV-UHFFFAOYSA-N 0 0 500.618 7.243 50 5 KKBARN Cc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2cccc([N+](=O)[O-])c2)cc1 ZINC000009235601 553225402 /nfs/dbraw/zinc/22/54/02/553225402.db2.gz KTSBDWNLLWKWLD-FMIVXFBMSA-N 0 0 509.303 5.377 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(C=CC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1 ZINC000009310084 553238731 /nfs/dbraw/zinc/23/87/31/553238731.db2.gz WRBBLJZICAELSM-MUUNZHRXSA-N 0 0 511.607 6.308 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)Cc3ccccc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000009312135 553240068 /nfs/dbraw/zinc/24/00/68/553240068.db2.gz AQSIZOBBFWXYCY-QOHRDKRTSA-N 0 0 502.659 5.503 50 5 KKBARN O=C(C1=C2C(O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000009330105 553242667 /nfs/dbraw/zinc/24/26/67/553242667.db2.gz FIYSBLSOTYOTCA-HPQIJTKRSA-N 0 0 515.525 5.146 50 5 KKBARN Cc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009379788 553251592 /nfs/dbraw/zinc/25/15/92/553251592.db2.gz FEPXKFQISQSSKZ-AWNIVKPZSA-N 0 0 509.303 5.377 50 5 KKBARN COc1ccc(C2=NN(c3nc4ccccc4c(-c4ccc(C)cc4)n3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000009446249 553265525 /nfs/dbraw/zinc/26/55/25/553265525.db2.gz NYSFCESTSIHLOY-LJAQVGFWSA-N 0 0 515.573 6.878 50 5 KKBARN CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1 ZINC000009601665 553286848 /nfs/dbraw/zinc/28/68/48/553286848.db2.gz FDZUMADPECTZDJ-PDAMRLRISA-N 0 0 532.685 5.973 50 5 KKBARN C[C@H](Nc1cc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000009720326 553300499 /nfs/dbraw/zinc/30/04/99/553300499.db2.gz FVHKPAJQDJBJHU-LXALWNMISA-N 0 0 514.670 5.974 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000009720327 553300511 /nfs/dbraw/zinc/30/05/11/553300511.db2.gz FVHKPAJQDJBJHU-XKNFUDGMSA-N 0 0 514.670 5.974 50 5 KKBARN CCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)c1 ZINC000009892495 553315109 /nfs/dbraw/zinc/31/51/09/553315109.db2.gz XMGXBUNUMRRHKJ-DJVZTSSTSA-N 0 0 532.685 5.973 50 5 KKBARN Cc1cc(C)cc(Nc2nc(Nc3cc(C)cc(C)c3)nc(N[C@@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)n2)c1 ZINC000009933784 553317283 /nfs/dbraw/zinc/31/72/83/553317283.db2.gz OYBGTKAQMPYIDV-FQEVSTJZSA-N 0 0 526.601 5.940 50 5 KKBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1Cl ZINC000009971713 553322659 /nfs/dbraw/zinc/32/26/59/553322659.db2.gz UKOLTBLWHVBRKY-PWHYTNLZSA-N 0 0 537.104 6.536 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1NC(=O)c1ccccc1I ZINC000011758407 553342409 /nfs/dbraw/zinc/34/24/09/553342409.db2.gz MSDZQELPFWPRCH-UHFFFAOYSA-N 0 0 527.274 5.450 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 ZINC000012524400 553383358 /nfs/dbraw/zinc/38/33/58/553383358.db2.gz HXVRMIWYMBDCEM-KHKPTBRFSA-N 0 0 522.605 5.868 50 5 KKBARN O=C(Nc1ncc(Cc2ccc(SC(F)F)cc2)s1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012524602 553383569 /nfs/dbraw/zinc/38/35/69/553383569.db2.gz XDDFVKFGUYNXEH-UHFFFAOYSA-N 0 0 506.556 5.046 50 5 KKBARN COc1cc(NC(=O)COC(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)c(C)cc1[N+](=O)[O-] ZINC000012542228 553390238 /nfs/dbraw/zinc/39/02/38/553390238.db2.gz RYNNOJJPYAAGKH-UHFFFAOYSA-N 0 0 517.510 5.766 50 5 KKBARN Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(N3C[C@@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)cs1 ZINC000012546798 553391983 /nfs/dbraw/zinc/39/19/83/553391983.db2.gz WZTHJISSGXVCIZ-ROUUACIJSA-N 0 0 522.627 5.380 50 5 KKBARN Cc1cccc(N(C(=O)COc2c(C)cc(Cl)cc2C)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000012549259 553392538 /nfs/dbraw/zinc/39/25/38/553392538.db2.gz UICWJRAARLAYIO-UHFFFAOYSA-N 0 0 507.999 7.041 50 5 KKBARN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(N2C[C@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000012590017 553400193 /nfs/dbraw/zinc/40/01/93/553400193.db2.gz QZKSKBRQQAKYDW-HDICACEKSA-N 0 0 507.612 6.235 50 5 KKBARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc1OC ZINC000012618203 553403098 /nfs/dbraw/zinc/40/30/98/553403098.db2.gz ZAOXKJAUJFMKSE-HMAPJEAMSA-N 0 0 510.506 5.118 50 5 KKBARN CCCc1ccc(-c2ccc(-c3nc(SCc4ccc([N+](=O)[O-])cc4)ncc3-c3ccc(Cl)cc3)cc2)c(F)c1 ZINC000012858607 553422612 /nfs/dbraw/zinc/42/26/12/553422612.db2.gz NCULBBRQXJLUFB-UHFFFAOYSA-N 0 0 570.089 9.423 50 5 KKBARN COCCOc1cc(NC(=O)c2sccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl ZINC000012951295 553428554 /nfs/dbraw/zinc/42/85/54/553428554.db2.gz CILLOKPSJDIZAC-UHFFFAOYSA-N 0 0 551.326 7.052 50 5 KKBARN O=C(Nc1cc(OCc2ccccc2)c(Cl)cc1Cl)c1sccc1Oc1ccccc1[N+](=O)[O-] ZINC000012960076 553430563 /nfs/dbraw/zinc/43/05/63/553430563.db2.gz PLMPWQVPFFBOQN-UHFFFAOYSA-N 0 0 515.374 7.587 50 5 KKBARN CCN(c1ccc(NC(=O)c2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)C(C)C ZINC000013096874 553446626 /nfs/dbraw/zinc/44/66/26/553446626.db2.gz GNKVMWAWWRNQJO-UHFFFAOYSA-N 0 0 503.546 7.252 50 5 KKBARN O=C(NC[C@@H](c1cccs1)c1c[nH]c2ccccc21)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000013098886 553447491 /nfs/dbraw/zinc/44/74/91/553447491.db2.gz PNKVGVKZSIVNCK-JOCHJYFZSA-N 0 0 517.607 6.990 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(F)cc6)cc5)nc34)c21 ZINC000013644125 553479428 /nfs/dbraw/zinc/47/94/28/553479428.db2.gz NRFFFJXZLBJEAA-UHFFFAOYSA-N 0 0 509.488 6.600 50 5 KKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccc(Br)cc4)o3)nc12 ZINC000013643562 553479452 /nfs/dbraw/zinc/47/94/52/553479452.db2.gz IBSVSFYLVKOLTR-UHFFFAOYSA-N 0 0 506.385 6.106 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc3c4c(ncn3n2)OC2=C(CCC/C2=C\c2ccccc2)[C@H]4c2ccccc2)cc1 ZINC000013643622 553479457 /nfs/dbraw/zinc/47/94/57/553479457.db2.gz RHVUYCUACUDVRW-JNCGISBCSA-N 0 0 513.557 6.745 50 5 KKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cccc(COc4ccccc4Br)c3)nc12 ZINC000013643698 553479464 /nfs/dbraw/zinc/47/94/64/553479464.db2.gz WCZFLENCXXERST-UHFFFAOYSA-N 0 0 516.424 6.513 50 5 KKBARN Cc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)cc2)c(C)c1 ZINC000013644098 553479488 /nfs/dbraw/zinc/47/94/88/553479488.db2.gz MAAFGWFBNLVRCQ-UHFFFAOYSA-N 0 0 501.562 6.996 50 5 KKBARN Cc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)c2)cc1 ZINC000013856539 553493487 /nfs/dbraw/zinc/49/34/87/553493487.db2.gz SVPUMLOFRPBOAD-UHFFFAOYSA-N 0 0 510.502 5.988 50 5 KKBARN O=[N+]([O-])c1ccn(Cn2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)n1 ZINC000013960670 553498254 /nfs/dbraw/zinc/49/82/54/553498254.db2.gz KWXVRGYQFRXEEQ-UHFFFAOYSA-N 0 0 503.154 5.353 50 5 KKBARN CCCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccc(Br)cc1-2 ZINC000015015766 553525929 /nfs/dbraw/zinc/52/59/29/553525929.db2.gz FZVLNJZKSSPJKY-WHWKNOJMSA-N 0 0 504.366 5.538 50 5 KKBARN COc1ccc2[nH]c3c(c2c1)CCN(S(=O)(=O)c1ccc(C)cc1)[C@@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000015022577 553526813 /nfs/dbraw/zinc/52/68/13/553526813.db2.gz FNLGRKJGNSNLJU-RUZDIDTESA-N 0 0 511.987 5.383 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(c3nc(-c4cccc5ccccc54)cs3)CC2)cc1NCc1ccccc1 ZINC000015276992 553530584 /nfs/dbraw/zinc/53/05/84/553530584.db2.gz IIEPNFPKAYUMOV-UHFFFAOYSA-N 0 0 521.646 6.810 50 5 KKBARN CC1(C)CC2=NN(c3ccccc3)[P@@](=Nc3ccccc3[N+](=O)[O-])(N3CCCC3)C2=C(N2CCCC2)C1 ZINC000015906615 553540514 /nfs/dbraw/zinc/54/05/14/553540514.db2.gz WAUDEXCYOVUHOM-QNGWXLTQSA-N 0 0 518.602 7.357 50 5 KKBARN CCc1cccc(CC)c1-n1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1cccnc1 ZINC000015980233 553548492 /nfs/dbraw/zinc/54/84/92/553548492.db2.gz YMYOEVZIPHVJPF-UHFFFAOYSA-N 0 0 518.599 5.102 50 5 KKBARN Cc1cc2nc(-c3cc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)ccc3Cl)oc2c(C)c1 ZINC000016268716 553558028 /nfs/dbraw/zinc/55/80/28/553558028.db2.gz FXOINMSAZJVLBP-UHFFFAOYSA-N 0 0 506.946 5.762 50 5 KKBARN Cc1cccc(CNc2ccc3c4ccc(NC(=O)c5cccc(C)c5)cc4nc(-c4ccccc4)c3c2)c1 ZINC000016349224 553560825 /nfs/dbraw/zinc/56/08/25/553560825.db2.gz SOUOPNZOHOLETH-UHFFFAOYSA-N 0 0 507.637 8.536 50 5 KKBARN CC(C)(C)N(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000016486500 553566015 /nfs/dbraw/zinc/56/60/15/553566015.db2.gz BBWNVEZLYIDDPE-XMMPIXPASA-N 0 0 512.031 5.725 50 5 KKBARN Cc1cc2c(cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2Cc2ccc(C(F)(F)F)cc2)o1 ZINC000016566999 553567770 /nfs/dbraw/zinc/56/77/70/553567770.db2.gz QXTFQGKDLVCAFL-UHFFFAOYSA-N 0 0 512.488 5.480 50 5 KKBARN CC[C@H](C(=O)Oc1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1)c1ccccc1 ZINC000017269296 553591811 /nfs/dbraw/zinc/59/18/11/553591811.db2.gz XWWXMHBPFCHTKL-QHCPKHFHSA-N 0 0 505.552 5.021 50 5 KKBARN CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)Nc3cccc([N+](=O)[O-])c3C)c3ccccc3C(=O)N1CC2 ZINC000020155596 553599792 /nfs/dbraw/zinc/59/97/92/553599792.db2.gz YNCBMUPEVCQXKI-KAYWLYCHSA-N 0 0 515.566 5.176 50 5 KKBARN CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000017859121 553600176 /nfs/dbraw/zinc/60/01/76/553600176.db2.gz AOALKDZKDYFDQM-ZLNRFVROSA-N 0 0 512.349 5.515 50 5 KKBARN COc1ccc(-c2[nH]nc3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000020212849 553611679 /nfs/dbraw/zinc/61/16/79/553611679.db2.gz MRUFJBDKRYLCAZ-HSZRJFAPSA-N 0 0 505.328 5.506 50 5 KKBARN COc1cc2nc(SCc3cccc(Cl)c3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000020216189 553614045 /nfs/dbraw/zinc/61/40/45/553614045.db2.gz TVHAOVLMGUIWNX-UHFFFAOYSA-N 0 0 507.959 5.816 50 5 KKBARN COc1cccc(CSc2nc3cc(OC)c(OC)cc3c3nc(-c4ccc([N+](=O)[O-])cc4)nn32)c1 ZINC000020216218 553614073 /nfs/dbraw/zinc/61/40/73/553614073.db2.gz PRBLNDFFPHHVJW-UHFFFAOYSA-N 0 0 503.540 5.171 50 5 KKBARN CCOC(=O)/C(=C\c1ccccc1[N+](=O)[O-])c1cccc(/C(=C/c2ccccc2[N+](=O)[O-])C(=O)OCC)c1 ZINC000071785257 553637055 /nfs/dbraw/zinc/63/70/55/553637055.db2.gz JBIQDFLMUCCVJQ-BOYKQRMESA-N 0 0 516.506 5.710 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cnn(-c2ccccc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000020576053 553675736 /nfs/dbraw/zinc/67/57/36/553675736.db2.gz KACFWCVJMIXGKS-UHFFFAOYSA-N 0 0 521.574 5.156 50 5 KKBARN CCOC(=O)C1CCN(C(=O)CCc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000085410360 553680334 /nfs/dbraw/zinc/68/03/34/553680334.db2.gz STZLSFFHRVXNIK-UHFFFAOYSA-N 0 0 526.593 5.311 50 5 KKBARN COc1ccccc1/C=C\C=C1\C(=O)N(c2cc(C)cc(C)c2)[C@H](c2cccc([N+](=O)[O-])c2)S1(=O)=O ZINC000020662749 553685534 /nfs/dbraw/zinc/68/55/34/553685534.db2.gz NRWGNCDBOHSHDZ-NONLARJESA-N 0 0 504.564 5.278 50 5 KKBARN CCOc1ccc(N2C(=O)/C(=C\c3cccc4ccccc34)S(=O)(=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020662729 553685541 /nfs/dbraw/zinc/68/55/41/553685541.db2.gz VANHFKHUYXEMLT-IAOUMNOZSA-N 0 0 514.559 5.648 50 5 KKBARN CCCCn1c(=O)c2sc(=S)n(CCc3ccccc3)c2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000020102211 553687295 /nfs/dbraw/zinc/68/72/95/553687295.db2.gz CSARFPQBPSLWLJ-UHFFFAOYSA-N 0 0 512.682 6.232 50 5 KKBARN CCN(CCCNc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-])c1cccc(C)c1 ZINC000020677614 553687756 /nfs/dbraw/zinc/68/77/56/553687756.db2.gz LEMQYCBVZGNSFL-UHFFFAOYSA-N 0 0 500.521 6.503 50 5 KKBARN CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCC(Cc3ccccc3)CC2)cc1 ZINC000020108248 553691191 /nfs/dbraw/zinc/69/11/91/553691191.db2.gz RCNNCAQSTYZETF-GDLZYMKVSA-N 0 0 515.610 6.081 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)cc([N+](=O)[O-])c2)c1 ZINC000020767533 553697826 /nfs/dbraw/zinc/69/78/26/553697826.db2.gz WXXIIEVECHWUPI-AREMUKBSSA-N 0 0 517.582 6.559 50 5 KKBARN Cc1cccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccccc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000020940624 553704679 /nfs/dbraw/zinc/70/46/79/553704679.db2.gz MNIBTCKCENNIBE-VWLOTQADSA-N 0 0 508.538 5.280 50 5 KKBARN COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)cc1 ZINC000095704600 553709213 /nfs/dbraw/zinc/70/92/13/553709213.db2.gz KYHFSPNYZYYZQV-UHFFFAOYSA-N 0 0 525.361 7.150 50 5 KKBARN O=C(COC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000095722727 553710142 /nfs/dbraw/zinc/71/01/42/553710142.db2.gz DMVZMCUDPCYDIA-UHFFFAOYSA-N 0 0 713.356 7.350 50 5 KKBARN O=C(Nc1cc2c3cc(NC(=O)c4ccccc4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c2c(=O)c3ccccc3c(=O)c12)c1ccccc1 ZINC000095811119 553713743 /nfs/dbraw/zinc/71/37/43/553713743.db2.gz OXEFCDNMUKTKDV-UHFFFAOYSA-N 0 0 665.661 6.755 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1[N+](=O)[O-])N1c3ccccc3N=C(N3CCN(c4ccc(F)cc4)CC3)C1=N2 ZINC000096022064 553719170 /nfs/dbraw/zinc/71/91/70/553719170.db2.gz OTXVKVYOYPLEHG-JGCGQSQUSA-N 0 0 612.669 6.733 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc([N+](=O)[O-])cc1)N1c3ccccc3N=C(N3CCN(c4ccc(F)cc4)CC3)C1=N2 ZINC000096022095 553719324 /nfs/dbraw/zinc/71/93/24/553719324.db2.gz RPTKKVWNNHKNCV-YTTGMZPUSA-N 0 0 612.669 6.733 50 5 KKBARN O=[N+]([O-])c1ccc(/C=C2/CCC[C@@H]3C2=NN(c2nc(-c4ccc(-c5ccccc5)cc4)cs2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000096022668 553722170 /nfs/dbraw/zinc/72/21/70/553722170.db2.gz NRERLGVASAWBHW-IVBOPPASSA-N 0 0 613.699 9.095 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000096022733 553722328 /nfs/dbraw/zinc/72/23/28/553722328.db2.gz ZXSCXSAJACHKSR-XUNZLQEVSA-N 0 0 612.599 5.685 50 5 KKBARN O=C(c1ccc(C(F)(F)F)cc1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)CCc1ccccc1 ZINC000096276236 553732968 /nfs/dbraw/zinc/73/29/68/553732968.db2.gz NJRSGQGLSFTWPV-UHFFFAOYSA-N 0 0 510.472 5.591 50 5 KKBARN C[C@@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000096277053 553734052 /nfs/dbraw/zinc/73/40/52/553734052.db2.gz PQQHZNSSTWYQSJ-KRWDZBQOSA-N 0 0 510.472 6.110 50 5 KKBARN Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)C5CC5)CC4)n3c2)c1 ZINC000096288321 553739481 /nfs/dbraw/zinc/73/94/81/553739481.db2.gz LUKCMZCVZRBZMP-UHFFFAOYSA-N 0 0 509.610 5.248 50 5 KKBARN CC(C)CN1C(=O)C(Nc2ccccc2)=C(Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C1=O ZINC000096291165 553744806 /nfs/dbraw/zinc/74/48/06/553744806.db2.gz PPGPWHMSCZBLSR-UHFFFAOYSA-N 0 0 516.579 5.288 50 5 KKBARN CC(C)(C)c1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000096398721 553753121 /nfs/dbraw/zinc/75/31/21/553753121.db2.gz XGOLNSANPVCWDN-NMWGTECJSA-N 0 0 506.602 7.674 50 5 KKBARN Cc1ccc(C(=O)OC[C@@H]2O[C@@H](n3ccc4cc([N+](=O)[O-])ccc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000096592597 553756355 /nfs/dbraw/zinc/75/63/55/553756355.db2.gz KABXSTONSVBGHP-GMQQYTKMSA-N 0 0 514.534 5.536 50 5 KKBARN O=[N+]([O-])c1cccc(Cn2nc(-c3cccc(Br)c3)cc2-c2cccc(Br)c2)c1 ZINC000022837361 553757424 /nfs/dbraw/zinc/75/74/24/553757424.db2.gz JEKKZAQYHWKZLV-UHFFFAOYSA-N 0 0 513.189 6.699 50 5 KKBARN COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(Sc5ccc(Br)cc5)cc([N+](=O)[O-])c4)c(Cl)c3n2)cc1OC ZINC000096913822 553757877 /nfs/dbraw/zinc/75/78/77/553757877.db2.gz MLSPYJOIGUIHIT-UHFFFAOYSA-N 0 0 708.900 8.160 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(Cn5nc(C(F)(F)F)c(Cl)c5C5CC5)nc34)c21 ZINC000097945233 553770633 /nfs/dbraw/zinc/77/06/33/553770633.db2.gz SONBBXRSBPPJOY-UHFFFAOYSA-N 0 0 513.883 5.928 50 5 KKBARN CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1 ZINC000097948267 553792617 /nfs/dbraw/zinc/79/26/17/553792617.db2.gz RCFIKWZALXLRCX-UHFFFAOYSA-N 0 0 560.467 5.772 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](c3ccc(Br)cc3)N4)cc([N+](=O)[O-])c2)cc1 ZINC000097949104 553799315 /nfs/dbraw/zinc/79/93/15/553799315.db2.gz PHBMBQWMQCLGQQ-ZCYQVOJMSA-N 0 0 646.420 7.657 50 5 KKBARN COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc(Br)cc5)cc([N+](=O)[O-])c4)c(Cl)c3N2)cc1 ZINC000097949204 553800334 /nfs/dbraw/zinc/80/03/34/553800334.db2.gz BETFYNBAUVZZSY-FGZHOGPDSA-N 0 0 666.838 7.921 50 5 KKBARN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc([N+](=O)[O-])o1)[C@@H]3c1cc(Br)cs1 ZINC000025159684 553801365 /nfs/dbraw/zinc/80/13/65/553801365.db2.gz UKGNYGZPLVFRMT-HXUWFJFHSA-N 0 0 502.346 5.290 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(S1)c1ccccc1C(c1ccc(C)cc1)=NN2c1ccccc1 ZINC000097950972 553806497 /nfs/dbraw/zinc/80/64/97/553806497.db2.gz RZANEAVKQLRIMM-PMERELPUSA-N 0 0 533.613 6.442 50 5 KKBARN O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000097951106 553807013 /nfs/dbraw/zinc/80/70/13/553807013.db2.gz LQTBGJNRQJUKSY-UHFFFAOYSA-N 0 0 538.387 6.936 50 5 KKBARN CCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(C=CC(c3ccc(CC)cc3)=NN2c2ccccc2)S1 ZINC000097951197 553807590 /nfs/dbraw/zinc/80/75/90/553807590.db2.gz ASBROZSMOZBREZ-NDEPHWFRSA-N 0 0 527.606 5.722 50 5 KKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)N(C1CCCCC1)C1CCCCC1 ZINC000025396062 553808119 /nfs/dbraw/zinc/80/81/19/553808119.db2.gz GXKMBKAKJCOGMI-UHFFFAOYSA-N 0 0 522.671 6.528 50 5 KKBARN O=[N+]([O-])c1cc(CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)c2c(c1)COCO2 ZINC000025397073 553808349 /nfs/dbraw/zinc/80/83/49/553808349.db2.gz FJBGZVOASIVYSC-UHFFFAOYSA-N 0 0 501.486 6.170 50 5 KKBARN O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCCCCC1 ZINC000097951406 553808884 /nfs/dbraw/zinc/80/88/84/553808884.db2.gz GQBBFXLUYDFUMQ-UHFFFAOYSA-N 0 0 539.082 7.642 50 5 KKBARN CC(C)Oc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2OC(C)C)c1 ZINC000025560863 553810376 /nfs/dbraw/zinc/81/03/76/553810376.db2.gz YXDAQOZHKKBBPN-UHFFFAOYSA-N 0 0 522.514 5.582 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000097952012 553812527 /nfs/dbraw/zinc/81/25/27/553812527.db2.gz ACWZLUCEXNVHEH-UBFVSLLYSA-N 0 0 531.977 6.028 50 5 KKBARN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000025783448 553814159 /nfs/dbraw/zinc/81/41/59/553814159.db2.gz NJCMHHBRVSAXBG-NFBKMPQASA-N 0 0 514.763 6.262 50 5 KKBARN COc1ccc(NC(=O)CSc2nnc3c4sc5nc(-c6ccccc6)c6c(c5c4ncn23)CCC6)cc1 ZINC000097952610 553817417 /nfs/dbraw/zinc/81/74/17/553817417.db2.gz LQZGDUAGIRSLLN-UHFFFAOYSA-N 0 0 538.658 5.782 50 5 KKBARN CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(S1)c1ccccc1C(c1cc(C)ccc1C)=NN2c1ccccc1 ZINC000097953130 553819462 /nfs/dbraw/zinc/81/94/62/553819462.db2.gz YMRLJSHHQUAYLS-WJOKGBTCSA-N 0 0 547.640 6.750 50 5 KKBARN Oc1c2c(c(O)n1-c1ccc(Cl)c(Cl)c1)[C@H](c1c3ccccc3cc3ccccc31)N(c1ccccc1)O2 ZINC000097954138 553821589 /nfs/dbraw/zinc/82/15/89/553821589.db2.gz JWHXOMINVDSPGA-SSBOKUKZSA-N 0 0 539.418 7.351 50 5 KKBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(Cl)cc3Cl)N3C=Cc4ccccc4[C@H]23)C1O ZINC000097954248 553822581 /nfs/dbraw/zinc/82/25/81/553822581.db2.gz BFCHFVQHFQCYDZ-LIONHTAISA-N 0 0 548.382 5.608 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@@H]1c1ccccc1 ZINC000027499961 553826401 /nfs/dbraw/zinc/82/64/01/553826401.db2.gz DSJKBYOLWRBFOG-FHMSYZJOSA-N 0 0 504.611 5.105 50 5 KKBARN Cc1ccc(Cl)cc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000027521084 553827376 /nfs/dbraw/zinc/82/73/76/553827376.db2.gz LVYCAHPNTNNOEC-MTJSOVHGSA-N 0 0 514.763 5.729 50 5 KKBARN Cc1cc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Cl)ccc1Br ZINC000027521556 553827714 /nfs/dbraw/zinc/82/77/14/553827714.db2.gz YXIUJXDBIVPERU-FYJGNVAPSA-N 0 0 514.763 5.729 50 5 KKBARN COc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cc(Cl)ccc2OC)cc1Cl ZINC000027521980 553828455 /nfs/dbraw/zinc/82/84/55/553828455.db2.gz UCQRVMYHKDWWER-JAIQZWGSSA-N 0 0 516.337 5.328 50 5 KKBARN Cc1ccc(-c2nn(-c3cc(N4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1 ZINC000029491908 553845233 /nfs/dbraw/zinc/84/52/33/553845233.db2.gz NQUWTQZMCZIKFR-UHFFFAOYSA-N 0 0 595.681 5.089 50 5 KKBARN Cc1cc(C)c(NC(=S)NC(=O)c2cc(-c3cccc(OCC(C)C)c3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000097959349 553862861 /nfs/dbraw/zinc/86/28/61/553862861.db2.gz ULQVRKPYVNCVML-UHFFFAOYSA-N 0 0 528.634 6.588 50 5 KKBARN CCN(CC)C(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(-c1ccc(F)cc1)c2=O ZINC000033077909 553907759 /nfs/dbraw/zinc/90/77/59/553907759.db2.gz ZMVHQMSBHJJZEA-UHFFFAOYSA-N 0 0 506.559 5.207 50 5 KKBARN O=C(Nc1ccc(Cl)c(C(=O)c2ccccc2)c1)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000033353353 553924725 /nfs/dbraw/zinc/92/47/25/553924725.db2.gz HTHVTUKDQBVWQN-SANMLTNESA-N 0 0 553.958 5.325 50 5 KKBARN CCN(CC)C(=S)SCC(=O)Nc1ccc2nc(SCc3cc([N+](=O)[O-])ccc3OC)sc2c1 ZINC000033353624 553926177 /nfs/dbraw/zinc/92/61/77/553926177.db2.gz ZVKMFNUUOCOMIS-UHFFFAOYSA-N 0 0 536.726 5.804 50 5 KKBARN COc1cc(-c2nc3ccccc3c(=O)n2NCc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc(OC)c1OC ZINC000033353881 553927255 /nfs/dbraw/zinc/92/72/55/553927255.db2.gz HAXXDUHWFCAGTI-UHFFFAOYSA-N 0 0 528.521 5.001 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000033355402 553934459 /nfs/dbraw/zinc/93/44/59/553934459.db2.gz DIJGRMVXOWVTRU-UHFFFAOYSA-N 0 0 699.506 5.122 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Cl)cc2C2CCCCC2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl ZINC000033355903 553937936 /nfs/dbraw/zinc/93/79/36/553937936.db2.gz UOBJMBZZBSQVRS-UHFFFAOYSA-N 0 0 676.504 9.784 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1S2(=O)=O ZINC000033356589 553942492 /nfs/dbraw/zinc/94/24/92/553942492.db2.gz HQBKDSDHVWLISW-UHFFFAOYSA-N 0 0 571.611 5.466 50 5 KKBARN COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cc(OCC(F)(F)F)cc([N+](=O)[O-])c3)n2)cc1OC ZINC000033356904 553945455 /nfs/dbraw/zinc/94/54/55/553945455.db2.gz YSDPYABSAWIYPQ-UHFFFAOYSA-N 0 0 652.526 5.222 50 5 KKBARN CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CNc3ccc(N4C(=O)[C@@H]5CC=CC[C@@H]5C4=O)cc3[N+](=O)[O-])CCC[C@]21C ZINC000033357492 553948623 /nfs/dbraw/zinc/94/86/23/553948623.db2.gz OQUHGENJVBUBLZ-NSFFZQNVSA-N 0 0 555.719 7.296 50 5 biogenic KKBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc(-c4nnc(-c5ccccc5)o4)cc3)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033357619 553949716 /nfs/dbraw/zinc/94/97/16/553949716.db2.gz YQUNWNFCVFMSCD-VWLOTQADSA-N 0 0 595.641 6.048 50 5 KKBARN CCOc1ccc(-n2c3nc(SCc4cc(=O)n5cc(Cl)ccc5n4)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000033357923 553951917 /nfs/dbraw/zinc/95/19/17/553951917.db2.gz GLIQOGABUNRUKZ-UHFFFAOYSA-N 0 0 603.154 6.970 50 5 KKBARN CCOC(=O)c1ccc(-n2c3nc(SCC(=O)Nc4nccs4)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000033357924 553951994 /nfs/dbraw/zinc/95/19/94/553951994.db2.gz ZFONMKZUXUFTDB-UHFFFAOYSA-N 0 0 578.726 5.981 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000033358243 553953979 /nfs/dbraw/zinc/95/39/79/553953979.db2.gz MRRFUPGJFYRRNF-LRUGRNCASA-N 0 0 626.094 5.213 50 5 KKBARN COc1ccc(C2=NN(C(=O)c3ccc(Nc4nc5ccc(Cl)cc5c(-c5ccccc5)n4)cc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000033358325 553954462 /nfs/dbraw/zinc/95/44/62/553954462.db2.gz DYKUDGCKCRJJHC-UMSFTDKQSA-N 0 0 655.114 8.602 50 5 KKBARN O=C1[C@H](N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)[C@H](c2cccs2)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000033358462 553956089 /nfs/dbraw/zinc/95/60/89/553956089.db2.gz MGRKCPLHHTWILX-ZWKOTPCHSA-N 0 0 591.643 6.676 50 5 KKBARN O=C1[C@@H](N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)[C@H](c2cccs2)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000033358464 553956165 /nfs/dbraw/zinc/95/61/65/553956165.db2.gz MGRKCPLHHTWILX-ROUUACIJSA-N 0 0 591.643 6.676 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F ZINC000033358557 553956534 /nfs/dbraw/zinc/95/65/34/553956534.db2.gz WXELPYPMLCMPQP-PKOBYXMFSA-N 0 0 626.386 7.459 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1cccs1 ZINC000033358536 553956589 /nfs/dbraw/zinc/95/65/89/553956589.db2.gz INLFRRYAVGJZQC-VEOZPNHKSA-N 0 0 583.647 5.165 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000097971212 553961361 /nfs/dbraw/zinc/96/13/61/553961361.db2.gz ZXSCXSAJACHKSR-GDYHXJAUSA-N 0 0 612.599 5.685 50 5 KKBARN O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000097971243 553961629 /nfs/dbraw/zinc/96/16/29/553961629.db2.gz KVXLJZCGSZZNQV-OSOVADFLSA-N 0 0 562.582 6.858 50 5 KKBARN O=C(c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097971281 553962015 /nfs/dbraw/zinc/96/20/15/553962015.db2.gz GONMSONKEHLAPM-YNXMOZLXSA-N 0 0 657.104 7.426 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097971276 553962049 /nfs/dbraw/zinc/96/20/49/553962049.db2.gz CSEVLRDDKRAYBV-UITCBPOKSA-N 0 0 612.599 5.685 50 5 KKBARN COc1ccc(-c2nn3c(SCC(=O)NCc4ccc(C(F)(F)F)cc4)nc4ccc(Cl)cc4c3nc2=O)cc1 ZINC000097971428 553962238 /nfs/dbraw/zinc/96/22/38/553962238.db2.gz NORXFWHFJDUGAT-UHFFFAOYSA-N 0 0 585.995 5.394 50 5 KKBARN O=C(c1cc2occc2n1Cc1cccc([N+](=O)[O-])c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000033675682 553967353 /nfs/dbraw/zinc/96/73/53/553967353.db2.gz ROVOEGNIUHZXDC-UHFFFAOYSA-N 0 0 520.589 5.738 50 5 KKBARN O=C(OC[C@H]1[C@@H](COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1(Cl)Cl)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000097976813 553972828 /nfs/dbraw/zinc/97/28/28/553972828.db2.gz FGJGHSIDLZJXNM-TXEJJXNPSA-N 0 0 538.123 5.244 50 5 KKBARN COc1ccc(/C=C2/N=C(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)N(c3cccc(OC)c3)C2=O)cc1 ZINC000097979165 553976883 /nfs/dbraw/zinc/97/68/83/553976883.db2.gz WVQNGPZRYDXTHB-FSJBWODESA-N 0 0 552.996 5.381 50 5 KKBARN CC(C)(C)[C@@H]1Cc2c(nc3ccccc3c2C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)/C(=C\c2cccs2)C1 ZINC000097979674 553981368 /nfs/dbraw/zinc/98/13/68/553981368.db2.gz WLKDTOGASWHFIL-IZBXUMLASA-N 0 0 555.656 7.149 50 5 KKBARN Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)NCCc3ccccn3)c2)cc1 ZINC000034686562 553988409 /nfs/dbraw/zinc/98/84/09/553988409.db2.gz JFIRMUDVWQRUMZ-UHFFFAOYSA-N 0 0 508.578 5.047 50 5 KKBARN Cc1ccc(Sc2ccc(/C=C(/C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4s3)cc2[N+](=O)[O-])cc1 ZINC000097981379 553993550 /nfs/dbraw/zinc/99/35/50/553993550.db2.gz MHUZPAIPQHVJJC-KQWNVCNZSA-N 0 0 558.084 8.497 50 5 KKBARN Cc1ccc(C(=O)N2CCc3nc(N4CCC(C)CC4)nc(Oc4ccccc4F)c3C2)cc1[N+](=O)[O-] ZINC000034759442 554001018 /nfs/dbraw/zinc/00/10/18/554001018.db2.gz GHUHIZSSESDYRT-UHFFFAOYSA-N 0 0 505.550 5.059 50 5 KKBARN Cc1ccc(-c2csc(NC(=O)COC(=O)[C@H](C)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n2)cc1C ZINC000097982324 554001244 /nfs/dbraw/zinc/00/12/44/554001244.db2.gz SOSQVIIUMFHAHF-AWEZNQCLSA-N 0 0 522.505 5.336 50 5 KKBARN CC(C)c1ccc(-[n+]2c([O-])c(C(=O)c3ccc(F)cc3)c3c4sc5ccccc5n4c(-c4ccc(F)cc4)nc2-3)cc1 ZINC000097982671 554004676 /nfs/dbraw/zinc/00/46/76/554004676.db2.gz PSRQGAWESKNIKN-UHFFFAOYSA-O 0 0 576.648 7.984 50 5 KKBARN CCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)[C@H]3c2ccc(OCC)cc2)cc1 ZINC000097983328 554008807 /nfs/dbraw/zinc/00/88/07/554008807.db2.gz OVEBLQBUPDIOPA-ZHPYGUFWSA-N 0 0 560.050 7.482 50 5 KKBARN O=C(Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)c2cccc3nc4ccccc4nc32)c1)c1cccc2nc3ccccc3nc21 ZINC000097983443 554009463 /nfs/dbraw/zinc/00/94/63/554009463.db2.gz RFQSCLIVJQIDGY-UHFFFAOYSA-N 0 0 636.565 7.621 50 5 KKBARN CCCC[C@@H](CC)Cn1c2nc3ccccc3nc2c(C(=O)OCC)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000097983748 554011300 /nfs/dbraw/zinc/01/13/00/554011300.db2.gz FNEYCBWDDXVRKJ-QGZVFWFLSA-N 0 0 562.583 6.046 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1/C=NN(c2ccccc2)[P@]1(=Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000097983991 554013457 /nfs/dbraw/zinc/01/34/57/554013457.db2.gz QOLMVMFRUHRHJQ-XWJARFHNSA-N 0 0 533.572 7.813 50 5 KKBARN CCn1c2ccccc2c2cc([P@](=Nc3ccc([N+](=O)[O-])cc3)(Oc3cccc(Br)c3)C(C)(C)C)ccc21 ZINC000097984155 554014612 /nfs/dbraw/zinc/01/46/12/554014612.db2.gz OJRGVPFZNJEIKB-LHEWISCISA-N 0 0 590.458 9.436 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1/C=NN(c2ccccc2)[P@]1(=Nc1ccc([N+](=O)[O-])cc1)N1CCCCC1 ZINC000097984491 554017151 /nfs/dbraw/zinc/01/71/51/554017151.db2.gz DCALBCSWPZTKGH-QBARFHAVSA-N 0 0 540.608 7.889 50 5 KKBARN O=C(Oc1ccc2c(c1)oc(C(F)(F)F)c(Oc1ccccc1)c2=O)c1cccc2nc3ccccc3nc21 ZINC000097984676 554017916 /nfs/dbraw/zinc/01/79/16/554017916.db2.gz YKROMJJSYVYILP-UHFFFAOYSA-N 0 0 528.442 6.920 50 5 KKBARN C[C@H]1N(C)c2cc3c(cc2C1(C)C)[P@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)OC(c1ccco1)=N3 ZINC000097984727 554018226 /nfs/dbraw/zinc/01/82/26/554018226.db2.gz JWPDOGMRBRYFKW-VROVETCOSA-N 0 0 614.437 6.495 50 5 KKBARN CCN(CC)[P@](/C=C1\N(C)c2ccccc2C1(C)C)(=Nc1ccccc1[N+](=O)[O-])c1ccc2c(c1)c1ccccc1n2CC ZINC000097984706 554018252 /nfs/dbraw/zinc/01/82/52/554018252.db2.gz SRXINHHOJLVBFX-JVGRDJGZSA-N 0 0 605.723 9.407 50 5 KKBARN C[C@@H]1N(C)c2cc(NC(=O)c3ccc(F)cc3)c([P@@](=O)(Nc3ccc([N+](=O)[O-])cc3Br)N3CCOCC3)cc2C1(C)C ZINC000097984799 554018540 /nfs/dbraw/zinc/01/85/40/554018540.db2.gz BMTFUVKAGQZJFL-FGGXYXRSSA-N 0 0 660.481 6.127 50 5 KKBARN C[C@H]1N(C)c2cc(NC(=O)c3ccc(F)cc3)c([P@@](=O)(Nc3ccccc3[N+](=O)[O-])N3CCOCC3)cc2C1(C)C ZINC000097984796 554018586 /nfs/dbraw/zinc/01/85/86/554018586.db2.gz QTENFBVHLJQTCL-DVDOHLQOSA-N 0 0 581.585 5.365 50 5 KKBARN COc1ccc(C(=O)Nc2cc3c(cc2[P@@](=O)(Nc2ccc([N+](=O)[O-])cc2Br)N2CCOCC2)C(C)(C)[C@@H](C)N3C)cc1OC ZINC000097984787 554018599 /nfs/dbraw/zinc/01/85/99/554018599.db2.gz QSBWAVKAUZRQKC-KKOFHSDPSA-N 0 0 702.543 6.005 50 5 KKBARN C[C@H](c1ccccc1)N(Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1N(C)C)C(=O)C(C)(C)C ZINC000034921572 554031601 /nfs/dbraw/zinc/03/16/01/554031601.db2.gz ANYOKWNQXWGLAY-HXUWFJFHSA-N 0 0 502.615 6.049 50 5 KKBARN O=C(COC(=O)c1cccc([N+](=O)[O-])c1C(=O)OCC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000097994449 554031858 /nfs/dbraw/zinc/03/18/58/554031858.db2.gz JXDJFTPLZWOMMX-UHFFFAOYSA-N 0 0 605.191 5.199 50 5 KKBARN O=C(c1ccccc1[N+](=O)[O-])n1nc(NCc2cccc(Br)c2)nc1NCc1cccc(Br)c1 ZINC000097995286 554033491 /nfs/dbraw/zinc/03/34/91/554033491.db2.gz RJOJGSMYHIQGPR-UHFFFAOYSA-N 0 0 586.244 5.624 50 5 KKBARN O=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3cc(Br)cs3)cc2C(F)(F)F)c1Br ZINC000097997093 554039557 /nfs/dbraw/zinc/03/95/57/554039557.db2.gz DJKQIEUJTKMDBX-UHFFFAOYSA-N 0 0 684.248 7.349 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000097997126 554039878 /nfs/dbraw/zinc/03/98/78/554039878.db2.gz QKABGZQGQRBMMY-UHFFFAOYSA-N 0 0 605.352 6.587 50 5 KKBARN CCCCCCc1cc2cc(-c3cc4c5cc(CCCCCC)c(O)cc5oc(=O)c4c(C)n3)c(=O)oc2cc1O ZINC000097998446 554041413 /nfs/dbraw/zinc/04/14/13/554041413.db2.gz YSLGONBBOHSYOT-UHFFFAOYSA-N 0 0 555.671 8.080 50 5 biogenic KKBARN Cc1ccc(-c2nn3c4ccc(NC(=O)Cn5nc(-c6ccc(Cl)cc6)c6ccccc6c5=O)cc4nc3c3ccccc32)cc1 ZINC000097999499 554043500 /nfs/dbraw/zinc/04/35/00/554043500.db2.gz HXQYMDOMLDUFRX-UHFFFAOYSA-N 0 0 621.100 7.680 50 5 KKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3c(Br)cc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c1 ZINC000097999540 554043738 /nfs/dbraw/zinc/04/37/38/554043738.db2.gz VWNOZGKGURHWBE-UNMCSNQZSA-N 0 0 563.633 7.016 50 5 KKBARN CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1 ZINC000097999565 554044060 /nfs/dbraw/zinc/04/40/60/554044060.db2.gz QDQXTWULCRQEGG-SANMLTNESA-N 0 0 578.448 5.922 50 5 KKBARN O=C(C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(CCC(c3ccc(Br)cc3)=NN2c2ccccc2)S1)c1ccccc1 ZINC000097999615 554044753 /nfs/dbraw/zinc/04/47/53/554044753.db2.gz KZVJKNUIEMUGGQ-SSEXGKCCSA-N 0 0 612.509 7.465 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3ccc5c(c3)OCO5)N4)cc([N+](=O)[O-])c2)cc1 ZINC000097999846 554046246 /nfs/dbraw/zinc/04/62/46/554046246.db2.gz HUUKEYFCAKUFAJ-GJZUVCINSA-N 0 0 611.533 6.624 50 5 KKBARN CC1(C)Cc2c3c(nc(N4CCOCC4)c2CO1)sc1c3ncn2c(SCC(=O)Nc3ccc(Br)cc3)nnc12 ZINC000097999896 554046726 /nfs/dbraw/zinc/04/67/26/554046726.db2.gz XFFCLHFAIBDNHO-UHFFFAOYSA-N 0 0 640.589 5.068 50 5 KKBARN CCN(CC)c1cccc(Oc2cc(NC(=O)c3cc(I)cc(I)c3I)cc([N+](=O)[O-])c2)c1 ZINC000098001241 554051849 /nfs/dbraw/zinc/05/18/49/554051849.db2.gz OLLLDWCIBHXHJB-UHFFFAOYSA-N 0 0 783.142 7.299 50 5 KKBARN O=C1c2cc(Cl)c(Cl)cc2C(=O)N1c1ccc(C(c2cccc([N+](=O)[O-])c2)c2ccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)c(Cl)c2)cc1Cl ZINC000098002564 554053320 /nfs/dbraw/zinc/05/33/20/554053320.db2.gz ZFFLASJQZZMBNR-UHFFFAOYSA-N 0 0 786.238 10.297 50 5 KKBARN Cc1ccc(C)c(C2=NN(c3ccccc3)[C@]3(SC(c4ccccc4)=NN3c3ccc([N+](=O)[O-])cc3)c3ccccc32)c1 ZINC000098002722 554054392 /nfs/dbraw/zinc/05/43/92/554054392.db2.gz XYVIVOCDTMZBEJ-PGUFJCEWSA-N 0 0 581.701 8.210 50 5 KKBARN O=C(Nc1ccc2c(c1)ncn2C1CCCCC1)c1cc(C(=O)Nc2ccc3c(c2)ncn3C2CCCCC2)cc([N+](=O)[O-])c1 ZINC000098005195 554057484 /nfs/dbraw/zinc/05/74/84/554057484.db2.gz RFOQPNZJHWYOKY-UHFFFAOYSA-N 0 0 605.699 7.809 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3nn4c(nc(-c5cccs5)cc4C(F)(F)F)c3Br)cc([N+](=O)[O-])c2)c1 ZINC000098006811 554062432 /nfs/dbraw/zinc/06/24/32/554062432.db2.gz YBDJHGGEBIFUGK-UHFFFAOYSA-N 0 0 660.472 8.624 50 5 KKBARN Cc1cccc(CSc2nnc([C@H](C)NC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000035704043 554064484 /nfs/dbraw/zinc/06/44/84/554064484.db2.gz UZNZRQFYMQTGAT-KRWDZBQOSA-N 0 0 518.555 5.175 50 5 KKBARN Cc1cccc([C@H]2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C2CC2)c1 ZINC000035707162 554064924 /nfs/dbraw/zinc/06/49/24/554064924.db2.gz BGKHKCSOORUOFQ-LJAQVGFWSA-N 0 0 521.577 5.826 50 5 KKBARN Cc1ccc(C(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NC3CC3)c2)cc1[N+](=O)[O-] ZINC000035713196 554067086 /nfs/dbraw/zinc/06/70/86/554067086.db2.gz LVSVVGIRRBGHIC-UHFFFAOYSA-N 0 0 512.610 5.507 50 5 KKBARN Cc1ccc(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)c1 ZINC000035727637 554068802 /nfs/dbraw/zinc/06/88/02/554068802.db2.gz RSJKTDRCWISNMW-UHFFFAOYSA-N 0 0 516.001 5.680 50 5 KKBARN O=C1CS[C@@]2(C(=O)N(CN3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)c3ccccc32)N1c1cccc(Cl)c1 ZINC000098009056 554069142 /nfs/dbraw/zinc/06/91/42/554069142.db2.gz BEPGGLLYXQUHLC-MHZLTWQESA-N 0 0 618.037 5.326 50 5 KKBARN CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000035767934 554072016 /nfs/dbraw/zinc/07/20/16/554072016.db2.gz OEAQANWMIGVCHJ-RUZDIDTESA-N 0 0 512.031 5.582 50 5 KKBARN O=C(COc1ccc(Cl)cc1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000098009889 554072188 /nfs/dbraw/zinc/07/21/88/554072188.db2.gz KHHZDMXOUCZZFB-UHFFFAOYSA-N 0 0 582.060 5.953 50 5 KKBARN CCOCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000098009939 554072638 /nfs/dbraw/zinc/07/26/38/554072638.db2.gz WRCNUJRORWKPDG-UHFFFAOYSA-N 0 0 541.486 5.529 50 5 KKBARN COc1ccc(CCOc2nc(-c3ccco3)n(-c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3)n2)cc1 ZINC000098009929 554072664 /nfs/dbraw/zinc/07/26/64/554072664.db2.gz FUOPSNAHUCCXPV-UHFFFAOYSA-N 0 0 525.521 5.318 50 5 KKBARN COc1ccc(CCOc2nc(-c3cccc(F)c3)n(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)n2)cc1 ZINC000098009941 554072693 /nfs/dbraw/zinc/07/26/93/554072693.db2.gz QORBDEFXSMODDN-UHFFFAOYSA-N 0 0 553.550 5.864 50 5 KKBARN COc1ccc(-n2c(SCc3ccc(C(=O)NCc4ccco4)cc3)nnc2-c2ccccc2[N+](=O)[O-])cc1 ZINC000098010704 554073832 /nfs/dbraw/zinc/07/38/32/554073832.db2.gz SCILPVDBNSLJKF-UHFFFAOYSA-N 0 0 541.589 5.666 50 5 KKBARN COCCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)n1 ZINC000035793354 554074624 /nfs/dbraw/zinc/07/46/24/554074624.db2.gz VXSMGHCCSMVOQA-UHFFFAOYSA-N 0 0 507.934 5.082 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCCc1ccccc1 ZINC000035872573 554087009 /nfs/dbraw/zinc/08/70/09/554087009.db2.gz URHHUDTZBRYZHW-MUUNZHRXSA-N 0 0 521.592 6.618 50 5 KKBARN C[C@@H](NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)c1ccccc1 ZINC000035872579 554087014 /nfs/dbraw/zinc/08/70/14/554087014.db2.gz XVMHVVMWSVYNJP-SKCUWOTOSA-N 0 0 521.592 7.136 50 5 KKBARN CCN1CCN(C(=O)C[C@@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccc(F)cc2)CC1 ZINC000035872587 554087397 /nfs/dbraw/zinc/08/73/97/554087397.db2.gz YIFHAJYIMWCRAX-AREMUKBSSA-N 0 0 514.601 5.423 50 5 KKBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)CCc3ccccc3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000035887947 554089124 /nfs/dbraw/zinc/08/91/24/554089124.db2.gz DBUYTEMJVUNKMQ-UHFFFAOYSA-N 0 0 521.621 5.232 50 5 KKBARN Cc1ccc(C(=O)N2CCN(c3nc(C4CCCCC4)nc4sc5c(c43)CCCCC5)CC2)cc1[N+](=O)[O-] ZINC000035892274 554090839 /nfs/dbraw/zinc/09/08/39/554090839.db2.gz GUBDOJRSVKJJLB-UHFFFAOYSA-N 0 0 533.698 6.187 50 5 KKBARN COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000098017803 554110543 /nfs/dbraw/zinc/11/05/43/554110543.db2.gz CZDQGUWPWJQFDV-UHFFFAOYSA-N 0 0 587.677 5.855 50 5 KKBARN CC[C@H](C(=O)N1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 ZINC000098021409 554118670 /nfs/dbraw/zinc/11/86/70/554118670.db2.gz XAQSELJUAKZZRG-NDEPHWFRSA-N 0 0 535.648 5.793 50 5 KKBARN CC[C@@H](C(=O)N1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 ZINC000098021410 554118700 /nfs/dbraw/zinc/11/87/00/554118700.db2.gz XAQSELJUAKZZRG-MUUNZHRXSA-N 0 0 535.648 5.793 50 5 KKBARN C[C@H](CCc1ccccc1)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000098022840 554119498 /nfs/dbraw/zinc/11/94/98/554119498.db2.gz KSGHRRVXMADZOO-HLADLETHSA-N 0 0 549.646 7.396 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2 ZINC000098021575 554119531 /nfs/dbraw/zinc/11/95/31/554119531.db2.gz XMGMOAZLECITOG-SANMLTNESA-N 0 0 551.574 6.304 50 5 KKBARN CCCCCc1ccc(C(=O)N2CCN(c3nc(-c4ccccc4)nc(C)c3Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000098022891 554119717 /nfs/dbraw/zinc/11/97/17/554119717.db2.gz XWCTTWQYOHMIDG-UHFFFAOYSA-N 0 0 563.702 6.646 50 5 KKBARN O=C(Nc1cc(C(=O)Nc2cccc(I)c2)cc(C(=O)Nc2cccc(I)c2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000098043301 554126475 /nfs/dbraw/zinc/12/64/75/554126475.db2.gz HRLFBFGJYSIMOR-UHFFFAOYSA-N 0 0 732.272 6.561 50 5 KKBARN Cc1ccc([C@@H](CC(=O)NCc2ccncc2)c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1 ZINC000036000433 554127824 /nfs/dbraw/zinc/12/78/24/554127824.db2.gz CEQPTOGYXVYZLW-HHHXNRCGSA-N 0 0 504.590 6.140 50 5 KKBARN Cc1ccc([C@H](CC(=O)NCCc2ccccn2)c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1 ZINC000036000314 554127891 /nfs/dbraw/zinc/12/78/91/554127891.db2.gz RABCJDWGGYYGQS-NDEPHWFRSA-N 0 0 518.617 6.182 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000098047139 554147064 /nfs/dbraw/zinc/14/70/64/554147064.db2.gz KMNRJKDKOMKXGF-UHFFFAOYSA-N 0 0 544.537 6.341 50 5 KKBARN CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(Br)cc3)cc21 ZINC000098048384 554161572 /nfs/dbraw/zinc/16/15/72/554161572.db2.gz FNQUNAGPICOOOR-UHFFFAOYSA-N 0 0 587.404 5.624 50 5 KKBARN c1cc2nc1c(-c1ccncc1)c1ccc([nH]1)c(-c1ccncc1)c1ccc(n1)c(-c1ccncc1)c1ccc([nH]1)c2-c1ccncc1 ZINC000100010339 554180579 /nfs/dbraw/zinc/18/05/79/554180579.db2.gz DNZSHSJERXNJGX-UHFFFAOYSA-N 0 0 618.704 9.118 50 5 biogenic KKBARN C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)OC)c(CCC(=O)OC)c4C)c(C)c3C=C ZINC000100045922 554193495 /nfs/dbraw/zinc/19/34/95/554193495.db2.gz WASRLAPXOHTNAX-UHFFFAOYSA-N 0 0 590.724 7.601 50 5 endogenous,in-man KKBARN O=C(COC(=O)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000100050031 554194296 /nfs/dbraw/zinc/19/42/96/554194296.db2.gz VMWXZJNQNWPTEF-UHFFFAOYSA-N 0 0 605.191 5.199 50 5 KKBARN O=C(Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3ccco3)cc2C(F)(F)F)c1Cl ZINC000100087837 554209749 /nfs/dbraw/zinc/20/97/49/554209749.db2.gz DHFUCTJCZPDZQY-UHFFFAOYSA-N 0 0 611.842 7.633 50 5 KKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCSc2nnc(-c3ccccc3)n2Cc2ccccc2)CC1 ZINC000100091091 554211380 /nfs/dbraw/zinc/21/13/80/554211380.db2.gz VDHIRWIAHYSGJU-UHFFFAOYSA-N 0 0 568.625 5.835 50 5 KKBARN C[C@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100097722 554218876 /nfs/dbraw/zinc/21/88/76/554218876.db2.gz UEHIQHAGEMILKQ-ZBBKGZSWSA-N 0 0 603.583 5.885 50 5 KKBARN C[C@@H]1C[C@H](N(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)c2ccccc2)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000100112860 554222241 /nfs/dbraw/zinc/22/22/41/554222241.db2.gz LWLXBSZSSOASIX-WRHNGFHOSA-N 0 0 605.434 7.637 50 5 KKBARN Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)N[C@H](C)c3ccccc3)c2)cc1 ZINC000037280388 554233676 /nfs/dbraw/zinc/23/36/76/554233676.db2.gz FPASSIKLTIRTSR-HSZRJFAPSA-N 0 0 507.590 6.170 50 5 KKBARN COc1ccc(CSc2nnc3c4c5c(sc4n4c(SCc6ccc(OC)cc6)nnc4n23)CO[C@H](C(C)C)C5)cc1 ZINC000100158775 554233816 /nfs/dbraw/zinc/23/38/16/554233816.db2.gz ZUHKHWRBQWQDHD-QHCPKHFHSA-N 0 0 618.810 6.686 50 5 KKBARN COc1ccc(Cl)cc1N(CC(=O)Nc1cccc2ccccc21)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000100183970 554242494 /nfs/dbraw/zinc/24/24/94/554242494.db2.gz DLIZLMDUPAUOQH-UHFFFAOYSA-N 0 0 539.997 5.552 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000100190016 554244386 /nfs/dbraw/zinc/24/43/86/554244386.db2.gz KWFMNDQSRCLFNK-PRLWALMFSA-N 0 0 587.654 5.099 50 5 KKBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccc(OC)c(OC)c4)c3)CC2)cc1Br ZINC000100233222 554257466 /nfs/dbraw/zinc/25/74/66/554257466.db2.gz WLFDRZLNBYBMIM-UHFFFAOYSA-N 0 0 599.482 5.000 50 5 KKBARN O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1 ZINC000100233297 554257488 /nfs/dbraw/zinc/25/74/88/554257488.db2.gz XPIBXKCIGOHNGN-UHFFFAOYSA-N 0 0 521.351 5.754 50 5 KKBARN CC(C)(C)[C@H]1CCc2c(sc3nc(SCC(=O)Nc4ccccc4[N+](=O)[O-])n(-c4ccccc4)c(=O)c23)C1 ZINC000100284245 554277858 /nfs/dbraw/zinc/27/78/58/554277858.db2.gz UMGIJBADTVVQPS-KRWDZBQOSA-N 0 0 548.690 6.237 50 5 KKBARN O=C(c1ccc(Cl)cc1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000040487497 554287482 /nfs/dbraw/zinc/28/74/82/554287482.db2.gz LJIUBPVRISHRAV-DZMUVZMFSA-N 0 0 516.941 6.593 50 5 KKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 ZINC000100297135 554288783 /nfs/dbraw/zinc/28/87/83/554288783.db2.gz CFHSMNDZEVFYRP-JLHYYAGUSA-N 0 0 528.977 6.736 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3Cl)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100310510 554300346 /nfs/dbraw/zinc/30/03/46/554300346.db2.gz WQQXAWDFKNFVOZ-VNTGEEESSA-N 0 0 583.560 7.280 50 5 KKBARN O=c1/c(=C\c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)sc2nc3ccccc3n12 ZINC000050860282 554327571 /nfs/dbraw/zinc/32/75/71/554327571.db2.gz KEMRQCWNABCAMM-KEBDBYFISA-N 0 0 517.872 5.830 50 5 KKBARN Cc1ccc(CNC(=O)CSc2nc3cc(C(=O)NCc4ccccc4)ccc3c3nc4ccccc4n32)cc1 ZINC000050861770 554328120 /nfs/dbraw/zinc/32/81/20/554328120.db2.gz QYFITZMYRIAYII-UHFFFAOYSA-N 0 0 545.668 5.683 50 5 KKBARN COc1cccc(-n2c3nc(SCC(=O)Nc4ccc(N(C)C)cc4)n4c5ccccc5nc4c3sc2=S)c1 ZINC000050861869 554328322 /nfs/dbraw/zinc/32/83/22/554328322.db2.gz FCGBHYPPYIHMOT-UHFFFAOYSA-N 0 0 572.741 6.423 50 5 KKBARN COc1cccc(-n2c3nc(SCc4cc(=O)n5cc(Cl)ccc5n4)n4c5ccccc5nc4c3sc2=S)c1 ZINC000050861874 554328332 /nfs/dbraw/zinc/32/83/32/554328332.db2.gz NWVLBVNBVNRHEE-UHFFFAOYSA-N 0 0 589.127 6.580 50 5 KKBARN O=C(COC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000100355990 554336563 /nfs/dbraw/zinc/33/65/63/554336563.db2.gz FHGXJNOAUBXLBY-UHFFFAOYSA-N 0 0 616.029 8.357 50 5 KKBARN COc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000100358809 554339438 /nfs/dbraw/zinc/33/94/38/554339438.db2.gz SCPPWOKERWOOMB-WSDLNYQXSA-N 0 0 573.396 6.321 50 5 KKBARN O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-] ZINC000100360860 554344087 /nfs/dbraw/zinc/34/40/87/554344087.db2.gz MCZMPWBKMHMIPA-UHFFFAOYSA-N 0 0 602.072 5.125 50 5 KKBARN O=C(c1cccc(F)c1)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1 ZINC000100365160 554351131 /nfs/dbraw/zinc/35/11/31/554351131.db2.gz HBVAYTSLWZIJOD-UHFFFAOYSA-N 0 0 549.562 5.062 50 5 KKBARN COC(=O)CCc1c(C)c2cc3cc(C)c(cc4cc(C)c(cc5nc(cc1n2)c(CCC(=O)OC)c5C)[nH]4)[nH]3 ZINC000100393588 554367931 /nfs/dbraw/zinc/36/79/31/554367931.db2.gz MTXRVEYQSPRYBW-UHFFFAOYSA-N 0 0 538.648 6.315 50 5 KKBARN Cc1ccc2nc(-c3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c2c1 ZINC000100395966 554369333 /nfs/dbraw/zinc/36/93/33/554369333.db2.gz PACCGPUMUMRRQJ-DQEYMECFSA-N 0 0 575.577 5.614 50 5 KKBARN Cc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1 ZINC000100396999 554370866 /nfs/dbraw/zinc/37/08/66/554370866.db2.gz MTVNKWODCQLNET-UHFFFAOYSA-N 0 0 532.552 7.259 50 5 KKBARN CCc1ccc(C2=NN(c3ccccc3)[C@]3(SC(C(=O)c4ccccc4)=NN3c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000059092614 554377591 /nfs/dbraw/zinc/37/75/91/554377591.db2.gz WVZWHAUCQAUVNI-PSXMRANNSA-N 0 0 609.711 7.990 50 5 KKBARN Cc1cccc(N(CCN2C(=O)c3cccc4c(Br)ccc(c43)C2=O)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000100483883 554402090 /nfs/dbraw/zinc/40/20/90/554402090.db2.gz QYGLDROEHWOJIV-UHFFFAOYSA-N 0 0 603.385 5.670 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2s1 ZINC000059515218 554403069 /nfs/dbraw/zinc/40/30/69/554403069.db2.gz HSZRFJYBKKKYNZ-QZTJIDSGSA-N 0 0 592.699 6.007 50 5 KKBARN CC(C)c1ccc(C2=NN(c3ccccc3)[C@@]3(SC(c4ccc([N+](=O)[O-])cc4)=NN3c3ccccc3)c3ccccc32)cc1 ZINC000100508793 554408345 /nfs/dbraw/zinc/40/83/45/554408345.db2.gz UHFGUGZJLORBPE-BHVANESWSA-N 0 0 595.728 8.716 50 5 KKBARN CCOC(=O)c1c(/N=c2\oc3ccc4ccccc4c3cc2C(=O)Nc2ccc(OC)cc2)sc2c1CCCC2 ZINC000100556498 554416337 /nfs/dbraw/zinc/41/63/37/554416337.db2.gz OEZMSSNLXMMUEA-BVNFUTIRSA-N 0 0 552.652 7.196 50 5 KKBARN COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3Cl)S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000100556842 554416642 /nfs/dbraw/zinc/41/66/42/554416642.db2.gz BILQLVQQWSOCBH-UHFFFAOYSA-N 0 0 528.926 5.125 50 5 KKBARN CCCCOc1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1 ZINC000100563254 554418920 /nfs/dbraw/zinc/41/89/20/554418920.db2.gz PROMOYPLERHJMD-JLPGSUDCSA-N 0 0 568.424 5.954 50 5 KKBARN COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2cc(Cl)cc(Cl)c2)c(Cl)c1 ZINC000100566393 554419783 /nfs/dbraw/zinc/41/97/83/554419783.db2.gz HHTMQAPWTKTNKQ-ODCIPOBUSA-N 0 0 520.756 5.973 50 5 KKBARN COc1ccc(Br)c(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(F)c(Cl)c2)c1 ZINC000100566456 554420012 /nfs/dbraw/zinc/42/00/12/554420012.db2.gz VYWLIXSXRKZWNW-UFFVCSGVSA-N 0 0 548.752 5.568 50 5 KKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(Br)c1 ZINC000100567524 554420678 /nfs/dbraw/zinc/42/06/78/554420678.db2.gz PQMDZHVQFRFZCL-NHDPSOOVSA-N 0 0 559.760 5.637 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cc1 ZINC000100569445 554420982 /nfs/dbraw/zinc/42/09/82/554420982.db2.gz KGHVSXKHXHELCY-NDENLUEZSA-N 0 0 530.762 5.429 50 5 KKBARN CCOc1ccc([C@@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000100577673 554423665 /nfs/dbraw/zinc/42/36/65/554423665.db2.gz IBBVYFAYGFJVTB-YADHBBJMSA-N 0 0 526.332 5.053 50 5 KKBARN O=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c(=O)n1-c1ccccc1)c46)c(=O)n(-c1ccccc1)c5=O ZINC000059706076 554425681 /nfs/dbraw/zinc/42/56/81/554425681.db2.gz OGEZSLXPCKHGKO-UHFFFAOYSA-N 0 0 542.550 5.941 50 5 KKBARN COc1ccc([C@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1Br ZINC000100584767 554426365 /nfs/dbraw/zinc/42/63/65/554426365.db2.gz ABFRQPCDVATCFO-VXKWHMMOSA-N 0 0 615.234 5.190 50 5 KKBARN COc1ccc([C@@H]2[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1Br ZINC000100584770 554426487 /nfs/dbraw/zinc/42/64/87/554426487.db2.gz ABFRQPCDVATCFO-FGZHOGPDSA-N 0 0 615.234 5.190 50 5 KKBARN O=C(CCCn1c2ccccc2c(=O)c2ccccc21)Nc1cc(Oc2ccc(F)cc2F)cc([N+](=O)[O-])c1 ZINC000100659832 554438182 /nfs/dbraw/zinc/43/81/82/554438182.db2.gz FGVZXMJGHSGMBI-UHFFFAOYSA-N 0 0 529.499 6.552 50 5 KKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3c(Br)cc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000100683998 554448911 /nfs/dbraw/zinc/44/89/11/554448911.db2.gz HECQFDQZVLRLCQ-AHWVRZQESA-N 0 0 579.248 7.515 50 5 KKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c1 ZINC000100684102 554449353 /nfs/dbraw/zinc/44/93/53/554449353.db2.gz NCFCNLDUFKRJEB-RSXGOPAZSA-N 0 0 579.248 7.515 50 5 KKBARN O=C(N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl)c1cccc(Br)c1 ZINC000100694308 554450737 /nfs/dbraw/zinc/45/07/37/554450737.db2.gz GPEFNKKFVGBUJB-CQSZACIVSA-N 0 0 561.072 5.423 50 5 KKBARN CC1=C(C(=O)OCC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC(C)C)=C(C)N1 ZINC000100738184 554461876 /nfs/dbraw/zinc/46/18/76/554461876.db2.gz CVUMNAPBWQRIJM-UHFFFAOYSA-N 0 0 572.662 6.081 50 5 KKBARN CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cc([N+](=O)[O-])ccc3Cl)n2-c2cccc(C)c2)cc1 ZINC000100816743 554476714 /nfs/dbraw/zinc/47/67/14/554476714.db2.gz OFPMVEMJJVVIEJ-UHFFFAOYSA-N 0 0 581.054 5.197 50 5 KKBARN CCCCn1c(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 ZINC000100817243 554477440 /nfs/dbraw/zinc/47/74/40/554477440.db2.gz UELANGHEKVRMDS-UHFFFAOYSA-N 0 0 614.750 5.073 50 5 KKBARN CCCCn1c(CNC(=O)c2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCCC2 ZINC000100817231 554477459 /nfs/dbraw/zinc/47/74/59/554477459.db2.gz HZFHTRWDLQAZNH-UHFFFAOYSA-N 0 0 614.750 5.154 50 5 KKBARN C[C@H]1CC2=C(N=C3SC=C(c4cccc([N+](=O)[O-])c4)N3[C@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1 ZINC000100817569 554477906 /nfs/dbraw/zinc/47/79/06/554477906.db2.gz GWLCTGUEUKEYNQ-SGMNXRSMSA-N 0 0 527.596 8.099 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000100830915 554482583 /nfs/dbraw/zinc/48/25/83/554482583.db2.gz ARFPDNHPVKDBPQ-VGBJTSDXSA-N 0 0 541.563 5.451 50 5 KKBARN COc1ccc(CCNC(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)NC(=O)c2ccc(C)cc2)cc1OC ZINC000100841999 554489497 /nfs/dbraw/zinc/48/94/97/554489497.db2.gz FUWOMZIENLNFHA-PLRJNAJWSA-N 0 0 555.587 5.310 50 5 KKBARN COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000100849220 554492158 /nfs/dbraw/zinc/49/21/58/554492158.db2.gz ZMIHIEGLVVBBGF-YQQRZDPSSA-N 0 0 571.589 5.460 50 5 KKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000062556269 554506615 /nfs/dbraw/zinc/50/66/15/554506615.db2.gz WWKZNABFUABKEP-HSZRJFAPSA-N 0 0 518.923 5.769 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccc(F)cc1 ZINC000100889394 554510753 /nfs/dbraw/zinc/51/07/53/554510753.db2.gz QYCFXUKOTCZKNL-OAQYLSRUSA-N 0 0 518.726 5.334 50 5 KKBARN O=c1/c(=C\c2ccc([N+](=O)[O-])cc2)sc2n1[C@@H](c1ccccc1)C1=C(N=2)/C(=C/c2ccccc2)CCC1 ZINC000067191222 554530200 /nfs/dbraw/zinc/53/02/00/554530200.db2.gz XEDBYECHYHTNLN-XWJKQBQJSA-N 0 0 505.599 5.391 50 5 KKBARN Cc1ccccc1C(=O)CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)C1=O ZINC000100947357 554535523 /nfs/dbraw/zinc/53/55/23/554535523.db2.gz BMDQASUGDTWQGO-LJAQVGFWSA-N 0 0 582.016 5.771 50 5 KKBARN O=c1/c(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000100958384 554541424 /nfs/dbraw/zinc/54/14/24/554541424.db2.gz RTWLAKSOYPEURA-NULZLWRNSA-N 0 0 599.590 6.506 50 5 KKBARN CC[C@@H](Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101022812 554562265 /nfs/dbraw/zinc/56/22/65/554562265.db2.gz JZBBGLIVMSNIAR-MUUNZHRXSA-N 0 0 581.046 6.456 50 5 KKBARN O=C(c1ccccc1)[C@@H]1[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1 ZINC000101024778 554563035 /nfs/dbraw/zinc/56/30/35/554563035.db2.gz NMHDINZUWSXCHF-ATIZSFMBSA-N 0 0 500.554 6.345 50 5 KKBARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000101027604 554564419 /nfs/dbraw/zinc/56/44/19/554564419.db2.gz NUVYHXHYJBQFGQ-SANMLTNESA-N 0 0 501.587 6.336 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(Br)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000101064621 554572466 /nfs/dbraw/zinc/57/24/66/554572466.db2.gz WBXVQSYZJIZOMV-GAACBODTSA-N 0 0 620.459 6.213 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1Cl ZINC000101075495 554577241 /nfs/dbraw/zinc/57/72/41/554577241.db2.gz KPCXMJQIWLKIDQ-IZZDOVSWSA-N 0 0 529.721 5.722 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Br)cc4)o3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000101084565 554580339 /nfs/dbraw/zinc/58/03/39/554580339.db2.gz HLZGPFAMGMVLRE-UBFVSLLYSA-N 0 0 560.360 5.668 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccccc2[N+](=O)[O-])n1-c1ccc(Br)cc1 ZINC000101086413 554580751 /nfs/dbraw/zinc/58/07/51/554580751.db2.gz WOYOUZNQQUILGE-LFYBBSHMSA-N 0 0 574.172 5.831 50 5 KKBARN O=c1c2ccc3c(=O)n(-c4ccc(Br)cc4)c(=O)c4c(Cl)cc(c(=O)n1-c1ccc(Br)cc1)c2c34 ZINC000101086416 554580759 /nfs/dbraw/zinc/58/07/59/554580759.db2.gz XKKJQIUHFFQCEP-UHFFFAOYSA-N 0 0 610.645 5.222 50 5 KKBARN CCCCCOC(=O)c1c2nc3ccccc3nc2n(C2CCCCC2)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000101130750 554649989 /nfs/dbraw/zinc/64/99/89/554649989.db2.gz NHBULKFINMFXIP-ISLYRVAYSA-N 0 0 555.635 6.997 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3coc(-c4ccccc4[N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000101131105 554650272 /nfs/dbraw/zinc/65/02/72/554650272.db2.gz OIOQSIMNSWTPFD-QPJBPQEWSA-N 0 0 571.655 5.264 50 5 KKBARN C=C(/N=c1/c(C(=O)OCC)cc2c(nc3ccccn3c2=O)n1CCCOCC)c1ccc(C(C)(C)C)cc1 ZINC000101153603 554658120 /nfs/dbraw/zinc/65/81/20/554658120.db2.gz YHPTXIMVDOQIST-BLCKFSMSSA-N 0 0 528.653 5.122 50 5 KKBARN O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(C1CCCCC1)c2=O ZINC000101179900 554666419 /nfs/dbraw/zinc/66/64/19/554666419.db2.gz VEFMWZJDDSYABL-UHFFFAOYSA-N 0 0 563.079 6.686 50 5 KKBARN COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000101183979 554668648 /nfs/dbraw/zinc/66/86/48/554668648.db2.gz VWETZNZOVZGSBZ-UHFFFAOYSA-N 0 0 579.053 5.098 50 5 KKBARN CCn1c(CCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2CC)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000101196768 554672302 /nfs/dbraw/zinc/67/23/02/554672302.db2.gz ZCQSKIYEAIOPAP-UHFFFAOYSA-N 0 0 554.658 5.096 50 5 KKBARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nc(SCc3ccccc3Cl)nc2N1 ZINC000101239488 554692924 /nfs/dbraw/zinc/69/29/24/554692924.db2.gz VQZYMJOHQOOLAF-QFIPXVFZSA-N 0 0 534.001 5.455 50 5 KKBARN CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2ncc(C(=O)Nc3ccccc3)c2N1 ZINC000101290650 554708008 /nfs/dbraw/zinc/70/80/08/554708008.db2.gz KHWLAHRETKOWLU-XMMPIXPASA-N 0 0 528.956 5.625 50 5 KKBARN COc1cc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000101307957 554715552 /nfs/dbraw/zinc/71/55/52/554715552.db2.gz BFYLNSOVVALLTC-UHFFFAOYSA-N 0 0 558.620 5.724 50 5 KKBARN COc1ccc(NC(=O)CSc2nc3cc(OC)c(OC)cc3c3nc(-c4ccc([N+](=O)[O-])cc4)nn32)cc1Cl ZINC000101307973 554715573 /nfs/dbraw/zinc/71/55/73/554715573.db2.gz SLRXJMYHEXPZPI-UHFFFAOYSA-N 0 0 581.010 5.263 50 5 KKBARN O=C(NCCc1ccccc1)C1CCC(Cn2c(=O)c3ccccc3nc2SCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000101311327 554719622 /nfs/dbraw/zinc/71/96/22/554719622.db2.gz CJMPPPBXGOAEED-UHFFFAOYSA-N 0 0 556.688 5.762 50 5 KKBARN CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@]2(S1)c1ccccc1C(c1ccc(C(C)(C)C)cc1)=NN2c1ccccc1 ZINC000101406729 554761711 /nfs/dbraw/zinc/76/17/11/554761711.db2.gz JIRKDNAFBODYCH-XIFFEERXSA-N 0 0 575.694 7.431 50 5 KKBARN O=c1[nH]n(C2CCCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3cc4cccc5c4n(c3=O)CCC5)c12 ZINC000101409778 554763332 /nfs/dbraw/zinc/76/33/32/554763332.db2.gz OMIZULXNPKBAKO-UHFFFAOYSA-N 0 0 534.616 6.955 50 5 KKBARN Cc1ccc(C)c(CN2c3cc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)ccc3S(=O)(=O)c3ccccc3C2=O)c1 ZINC000101416152 554765023 /nfs/dbraw/zinc/76/50/23/554765023.db2.gz FRBXOPDZLBROAT-UHFFFAOYSA-N 0 0 610.692 5.167 50 5 KKBARN O=C(Oc1cccc([C@@H]2Sc3ccccc3N=C3c4ccccc4C(=O)C32)c1)c1ccc([N+](=O)[O-])cc1 ZINC000101423314 554767734 /nfs/dbraw/zinc/76/77/34/554767734.db2.gz YMJMOBUDRRYOBW-NDEPHWFRSA-N 0 0 506.539 7.065 50 5 KKBARN CCN(CCCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)c1cccc(C)c1 ZINC000101501508 554788689 /nfs/dbraw/zinc/78/86/89/554788689.db2.gz JZRGTHVUWMDCCO-UHFFFAOYSA-N 0 0 546.679 5.256 50 5 KKBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000101513168 554793370 /nfs/dbraw/zinc/79/33/70/554793370.db2.gz ODVUFQBIYPEETO-NLDZOOGBSA-N 0 0 579.565 5.182 50 5 KKBARN CCOc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000101519653 554793990 /nfs/dbraw/zinc/79/39/90/554793990.db2.gz SEYMZTBNRWSFSB-OCBJUFRSSA-N 0 0 565.582 5.624 50 5 KKBARN CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)c5ccc(C)cc5)CC4)n3c2)cc1 ZINC000101619935 554807998 /nfs/dbraw/zinc/80/79/98/554807998.db2.gz LHVBMLLWYDYOGS-UHFFFAOYSA-N 0 0 573.653 6.046 50 5 KKBARN CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)c5ccccc5)CC4)n3c2)cc1 ZINC000101619955 554808389 /nfs/dbraw/zinc/80/83/89/554808389.db2.gz YEWHUTGNAUTSDK-UHFFFAOYSA-N 0 0 559.626 5.737 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000101631705 554811736 /nfs/dbraw/zinc/81/17/36/554811736.db2.gz CADVJEXUNDDBFV-OYKKKHCWSA-N 0 0 533.562 5.166 50 5 KKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000101632509 554811932 /nfs/dbraw/zinc/81/19/32/554811932.db2.gz CNQBNUZONADGHI-QRVIBDJDSA-N 0 0 603.878 7.225 50 5 KKBARN O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1 ZINC000101639641 554814072 /nfs/dbraw/zinc/81/40/72/554814072.db2.gz NAXGDXOCKFVDFO-QZTJIDSGSA-N 0 0 551.949 5.435 50 5 KKBARN CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CNc3ccc(N4C(=O)[C@@H]5CCCC[C@@H]5C4=O)cc3[N+](=O)[O-])CCC[C@]21C ZINC000101639088 554814074 /nfs/dbraw/zinc/81/40/74/554814074.db2.gz CSTVIYZLCZCYCM-NSFFZQNVSA-N 0 0 557.735 7.520 50 5 biogenic KKBARN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccc3c(c1)OCO3)[C@]21C(=O)Nc2ccccc21 ZINC000101672269 554825815 /nfs/dbraw/zinc/82/58/15/554825815.db2.gz XHWJKRPGZBPKRW-ZXFZPVEDSA-N 0 0 599.599 5.570 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000101673226 554826595 /nfs/dbraw/zinc/82/65/95/554826595.db2.gz TWEYRJRCWKGVMN-WFPUBZAHSA-N 0 0 585.572 5.180 50 5 KKBARN CCCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1[N+](=O)[O-] ZINC000101720902 554832493 /nfs/dbraw/zinc/83/24/93/554832493.db2.gz RQKQGSKGJFWZCU-CVXGXVHTSA-N 0 0 537.641 5.406 50 5 KKBARN CC(C)CC(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000101810863 554839498 /nfs/dbraw/zinc/83/94/98/554839498.db2.gz RPDGTKLJMZWXFL-UHFFFAOYSA-N 0 0 532.044 5.920 50 5 KKBARN Cc1c2cc(Br)ccc2oc1C(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000101870133 554845438 /nfs/dbraw/zinc/84/54/38/554845438.db2.gz NQTXPDRDBWSOTB-JTQLQIEISA-N 0 0 515.238 5.615 50 5 KKBARN Cc1ccc(C(=O)Nc2sc(-c3cc4c(nc5ccccn5c4=O)n(C4CCCC4)c3=N)nc2-c2ccc(C)cc2)cc1 ZINC000101903599 554847846 /nfs/dbraw/zinc/84/78/46/554847846.db2.gz HUBIPZYBSFMBPG-UHFFFAOYSA-N 0 0 586.721 6.903 50 5 KKBARN CC(C)CN1C(=O)C(Nc2ccc(C(C)C)cc2)=C(Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)C1=O ZINC000101977477 554863171 /nfs/dbraw/zinc/86/31/71/554863171.db2.gz OEXQVGGOLSLYBR-UHFFFAOYSA-N 0 0 558.660 6.411 50 5 KKBARN CCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3C2=O)cc1 ZINC000102074650 554874345 /nfs/dbraw/zinc/87/43/45/554874345.db2.gz CBBOYBJJOKYAOK-UHFFFAOYSA-N 0 0 564.934 5.045 50 5 KKBARN CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000102108461 554882408 /nfs/dbraw/zinc/88/24/08/554882408.db2.gz MFXXFYOTDRTOJE-RUZDIDTESA-N 0 0 548.086 5.131 50 5 KKBARN COc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4cccc(C)c4)cnn3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102120414 554883328 /nfs/dbraw/zinc/88/33/28/554883328.db2.gz ZMLIQPDLKRJEHK-SANMLTNESA-N 0 0 538.564 5.288 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cnn(-c2ccc(C)c(C)c2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000102131683 554885775 /nfs/dbraw/zinc/88/57/75/554885775.db2.gz CFKLBIXQQBEGGQ-UHFFFAOYSA-N 0 0 549.628 5.773 50 5 KKBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000102132364 554886455 /nfs/dbraw/zinc/88/64/55/554886455.db2.gz GZMOWPHGOJRWSU-UHFFFAOYSA-N 0 0 595.100 5.511 50 5 KKBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccc(F)cc3Cl)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000102132417 554886626 /nfs/dbraw/zinc/88/66/26/554886626.db2.gz OUVWKSBYMGIAJF-UHFFFAOYSA-N 0 0 543.983 5.940 50 5 KKBARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OCC)c2)N3)C1 ZINC000102156484 554889857 /nfs/dbraw/zinc/88/98/57/554889857.db2.gz SCTXPQQEQVFLMR-HSZRJFAPSA-N 0 0 583.579 5.699 50 5 KKBARN CC(C)COc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000102178356 554893417 /nfs/dbraw/zinc/89/34/17/554893417.db2.gz BBQGFBWQQOPJHE-UHFFFAOYSA-N 0 0 526.380 6.436 50 5 KKBARN Cc1nn(-c2ccccc2)c2nc(CC(C)C)nc(N3CCCN(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)c12 ZINC000102202497 554895591 /nfs/dbraw/zinc/89/55/91/554895591.db2.gz LXBSXXHDLAKGPX-UHFFFAOYSA-N 0 0 548.047 5.237 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(S1)c1ccccc1C(c1ccc(Cl)cc1)=NN2c1ccccc1 ZINC000102417526 554925104 /nfs/dbraw/zinc/92/51/04/554925104.db2.gz XGKNNTDLIPBGJC-GDLZYMKVSA-N 0 0 554.031 6.787 50 5 KKBARN CCOC(=O)c1sc(NC(=O)/C=C\c2cccc(Oc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)c(C(=O)OCC)c1C ZINC000102420196 554925408 /nfs/dbraw/zinc/92/54/08/554925408.db2.gz RYKWHWPARBRCGI-KTKRTIGZSA-N 0 0 569.548 5.671 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3N=C(Nc3ccc4c(c3)OCO4)C1=N2 ZINC000102437986 554928923 /nfs/dbraw/zinc/92/89/23/554928923.db2.gz UZYUUHYFLCTZEH-GDLZYMKVSA-N 0 0 569.581 6.613 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(C(C)(C)C)cc1)N1c3ccccc3N=C(Nc3ccc(Cl)c([N+](=O)[O-])c3)C1=N2 ZINC000102443556 554930317 /nfs/dbraw/zinc/93/03/17/554930317.db2.gz BQYOEARIDZSTLY-HKBQPEDESA-N 0 0 616.125 8.835 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(Cl)c([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000102450486 554931504 /nfs/dbraw/zinc/93/15/04/554931504.db2.gz DZKLALZBEYYUJL-XFBBMMLJSA-N 0 0 602.427 5.412 50 5 KKBARN CCOc1ccc(C[C@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1OCC ZINC000102457137 554934621 /nfs/dbraw/zinc/93/46/21/554934621.db2.gz NTYULADATGELOC-SANMLTNESA-N 0 0 583.081 6.825 50 5 KKBARN O=C(Nc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000102507762 554945199 /nfs/dbraw/zinc/94/51/99/554945199.db2.gz HVRZFPORCVKITO-UHFFFAOYSA-N 0 0 570.474 5.168 50 5 KKBARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000102520634 554949611 /nfs/dbraw/zinc/94/96/11/554949611.db2.gz SIZOYRUQLNGWSY-SSEXGKCCSA-N 0 0 527.621 8.228 50 5 KKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000102532491 554954406 /nfs/dbraw/zinc/95/44/06/554954406.db2.gz PITWRMYPYMZHGT-PMERELPUSA-N 0 0 533.584 7.961 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1Cl ZINC000102552258 554962578 /nfs/dbraw/zinc/96/25/78/554962578.db2.gz FXKSHPPPZXGTLA-XCVCLJGOSA-N 0 0 564.166 6.376 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000102552807 554962769 /nfs/dbraw/zinc/96/27/69/554962769.db2.gz IODFOBPZJQDETA-UUQNIDNHSA-N 0 0 559.553 5.590 50 5 KKBARN O=[N+]([O-])c1ccccc1SN[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl ZINC000102580731 554972568 /nfs/dbraw/zinc/97/25/68/554972568.db2.gz PLTSYXHZTYPKPH-CYBMUJFWSA-N 0 0 577.684 5.479 50 5 KKBARN O=C(N[C@@H](Oc1cc2sc(=O)oc2c(-c2cccc([N+](=O)[O-])c2)c1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000102616770 554984490 /nfs/dbraw/zinc/98/44/90/554984490.db2.gz GGQSNNQHBOMINF-FQEVSTJZSA-N 0 0 584.777 5.843 50 5 KKBARN O=c1/c(=C/c2c3ccccc3cc3ccccc32)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000102660317 555000154 /nfs/dbraw/zinc/00/01/54/555000154.db2.gz VGQQPUVZNWSLKA-WXKAHTKJSA-N 0 0 565.654 6.533 50 5 KKBARN CCCCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000102707918 555015657 /nfs/dbraw/zinc/01/56/57/555015657.db2.gz WNUSWKUQRMNRRP-GMQQYTKMSA-N 0 0 515.566 5.605 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@H]2C(=O)N1Cc1ccccc1 ZINC000102711343 555016854 /nfs/dbraw/zinc/01/68/54/555016854.db2.gz FYJZSTHYPIYGTO-TWJOJJKGSA-N 0 0 511.559 5.370 50 5 KKBARN COc1cc(OC)c(OC)cc1/C=C/c1nc2cc3ccccc3cc2c(=O)n1-c1ccc(I)cc1OC ZINC000102735793 555026216 /nfs/dbraw/zinc/02/62/16/555026216.db2.gz DLOYOQKJGBXNAQ-FMIVXFBMSA-N 0 0 620.443 6.348 50 5 KKBARN Cc1cc(-c2c(C)nc3c(OCc4ccc([N+](=O)[O-])cc4)cccn3c2=O)nn1-c1ccc(Cl)c(Cl)c1 ZINC000102741507 555030259 /nfs/dbraw/zinc/03/02/59/555030259.db2.gz QBPWOAMPWANKLI-UHFFFAOYSA-N 0 0 536.375 5.958 50 5 KKBARN COc1ccc(CCNC(=O)c2ccc3c4nc5ccccc5n4c(SCc4cc(=O)n5ccccc5n4)nc3c2)cc1OC ZINC000102744560 555035731 /nfs/dbraw/zinc/03/57/31/555035731.db2.gz CEYMEIUFTKHREQ-UHFFFAOYSA-N 0 0 616.703 5.326 50 5 KKBARN COc1ccc(CCNC(=O)c2ccc3c4nc5ccccc5n4c(SCC(=O)NCc4ccco4)nc3c2)cc1OC ZINC000102744550 555035781 /nfs/dbraw/zinc/03/57/81/555035781.db2.gz WBBDHAMYWIQRRV-UHFFFAOYSA-N 0 0 595.681 5.027 50 5 KKBARN CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC ZINC000102748570 555042811 /nfs/dbraw/zinc/04/28/11/555042811.db2.gz JUHLQQJCOCXAQM-ZONZVBGPSA-N 0 0 531.565 5.224 50 5 KKBARN Cc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)c1 ZINC000102749036 555043360 /nfs/dbraw/zinc/04/33/60/555043360.db2.gz KEIOUNZRSOINTR-HZFUHODCSA-N 0 0 549.539 5.174 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000102767783 555055838 /nfs/dbraw/zinc/05/58/38/555055838.db2.gz NOMWOLSPSJFZEY-KMDXXIMOSA-N 0 0 507.930 5.088 50 5 KKBARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(OC)c(OC)c1 ZINC000102794833 555071196 /nfs/dbraw/zinc/07/11/96/555071196.db2.gz LTBUDRMEDWGJDI-PRAQEBQASA-N 0 0 527.577 6.572 50 5 KKBARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(OC)c(OC)c1 ZINC000102794830 555071252 /nfs/dbraw/zinc/07/12/52/555071252.db2.gz LTBUDRMEDWGJDI-WENCNXQZSA-N 0 0 527.577 6.572 50 5 KKBARN COC(=O)c1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000102825699 555077462 /nfs/dbraw/zinc/07/74/62/555077462.db2.gz HGRSRGZQVKKPJX-UHFFFAOYSA-N 0 0 534.977 7.231 50 5 KKBARN CC[C@@]1(C)Cc2c(sc3c2c2nnc(SCc4ccc(OC)cc4)n2c2nnc(SCc4ccc(OC)cc4)n23)CO1 ZINC000102836127 555080261 /nfs/dbraw/zinc/08/02/61/555080261.db2.gz SKDMVCOXNBUITF-PMERELPUSA-N 0 0 618.810 6.830 50 5 KKBARN CCCc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000102870546 555100776 /nfs/dbraw/zinc/10/07/76/555100776.db2.gz RPAXCEFFCPZUKA-JMNGKNCGSA-N 0 0 597.671 6.794 50 5 KKBARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102875235 555105324 /nfs/dbraw/zinc/10/53/24/555105324.db2.gz DSCIVNJGQHNIGS-WYOOIXGGSA-N 0 0 569.658 7.742 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C\c2ccc([N+](=O)[O-])o2)n1-c1ccc(Cl)cc1 ZINC000102883163 555111631 /nfs/dbraw/zinc/11/16/31/555111631.db2.gz YTNAZQJJTSHCBB-TWGQIWQCSA-N 0 0 519.682 5.315 50 5 KKBARN CC[C@]1(C)Cc2c(sc3c2c2nnc(SCC(=O)c4ccccc4)n2c2nnc(SCC(=O)c4ccccc4)n23)CO1 ZINC000102911654 555142976 /nfs/dbraw/zinc/14/29/76/555142976.db2.gz DPRFJCRQYCFCFB-SSEXGKCCSA-N 0 0 614.778 6.178 50 5 KKBARN CC[C@@]1(C)Cc2c(sc3c2c2nnc(SCC(=O)c4ccccc4)n2c2nnc(SCC(=O)c4ccccc4)n23)CO1 ZINC000102911656 555143005 /nfs/dbraw/zinc/14/30/05/555143005.db2.gz DPRFJCRQYCFCFB-PMERELPUSA-N 0 0 614.778 6.178 50 5 KKBARN O=[N+]([O-])c1cccc(C2C(c3nc4ccccc4[nH]3)=C(c3ccccc3)NC(c3ccccc3)=C2c2nc3ccccc3[nH]2)c1 ZINC000102919257 555144926 /nfs/dbraw/zinc/14/49/26/555144926.db2.gz MQBCXWHGQABBOJ-UHFFFAOYSA-N 0 0 586.655 8.171 50 5 KKBARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2c(Sc3ccccc3[N+](=O)[O-])c(C)nn2-c2ccccc2)cc1 ZINC000102919419 555145034 /nfs/dbraw/zinc/14/50/34/555145034.db2.gz RQTXRYHETLBUHB-UHFFFAOYSA-N 0 0 566.661 5.490 50 5 KKBARN Cc1ccc([C@H]2C3C(=O)C[C@H](c4cccc([N+](=O)[O-])c4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000102927484 555152227 /nfs/dbraw/zinc/15/22/27/555152227.db2.gz PTPKKFCTHJXSIY-GOXGLGGOSA-N 0 0 529.596 7.767 50 5 KKBARN CN1CCN(c2ccc(C(=O)N3N=C4/C(=C/c5ccc(F)cc5)CCC[C@H]4[C@@H]3c3ccc(F)cc3)cc2[N+](=O)[O-])CC1 ZINC000102928616 555154225 /nfs/dbraw/zinc/15/42/25/555154225.db2.gz KNKXBQHWWCJXGZ-OJQCNIHLSA-N 0 0 571.628 6.062 50 5 KKBARN Cc1ccc(NC(=O)c2sc(NC3CCCCC3)c(C(=O)Nc3ccc(Cl)cc3Cl)c2N)c([N+](=O)[O-])c1 ZINC000102930220 555156772 /nfs/dbraw/zinc/15/67/72/555156772.db2.gz IDGOBCAWGPZIDR-JOCHJYFZSA-N 0 0 562.479 6.056 50 5 KKBARN O=C(/C=C\c1cccc([N+](=O)[O-])c1)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCc1ccccc1 ZINC000102930411 555157088 /nfs/dbraw/zinc/15/70/88/555157088.db2.gz SANRUDDVELAGGO-HNENSFHCSA-N 0 0 603.660 6.220 50 5 KKBARN Cc1ccc([P@@](=Nc2ccc([N+](=O)[O-])cc2Br)(Oc2cccc3cccnc32)C(C)(C)C)o1 ZINC000102936863 555164650 /nfs/dbraw/zinc/16/46/50/555164650.db2.gz HEXCOTKSAITLHE-MGBGTMOVSA-N 0 0 528.343 7.758 50 5 KKBARN Cc1c2c(c(C)n1-c1ccc(C)cc1)[P@](=Nc1cc([N+](=O)[O-])ccc1C)(N1CCOCC1)N(c1ccccc1)N=C2 ZINC000102937882 555165960 /nfs/dbraw/zinc/16/59/60/555165960.db2.gz VGXQHMYLPRLVSF-RWYGWLOXSA-N 0 0 568.618 6.794 50 5 KKBARN Cc1c2c(c(C)n1-c1ccc(C)cc1)[P@@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(c1ccccc1)N=C2 ZINC000102937909 555166005 /nfs/dbraw/zinc/16/60/05/555166005.db2.gz FQCUIZRGPFCAAZ-RRHRGVEJSA-N 0 0 554.591 6.485 50 5 KKBARN Cc1c2c(c(C)n1-c1ccc(C)cc1)[P@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(c1ccccc1)N=C2 ZINC000102937907 555166007 /nfs/dbraw/zinc/16/60/07/555166007.db2.gz FQCUIZRGPFCAAZ-FAIXQHPJSA-N 0 0 554.591 6.485 50 5 KKBARN COC(=O)c1cc2c(s1)N=C(c1ccc(F)cc1)N(C)[P@@]2(=Nc1ccc([N+](=O)[O-])cc1)N1CCCCC1 ZINC000102940392 555168945 /nfs/dbraw/zinc/16/89/45/555168945.db2.gz TWXKOBYUGHYNOP-PSXMRANNSA-N 0 0 541.545 6.080 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C/[P@](=Nc1ccccc1[N+](=O)[O-])(OC1CCCCC1)c1ccccc1 ZINC000102941103 555169852 /nfs/dbraw/zinc/16/98/52/555169852.db2.gz SZUAEOQBZLIJQJ-JNIBXDKDSA-N 0 0 515.594 8.286 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N(C)C(c1ccccc1)=N2 ZINC000102940957 555169926 /nfs/dbraw/zinc/16/99/26/555169926.db2.gz KLKDDJICTHXZLQ-RRHRGVEJSA-N 0 0 620.448 6.196 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000102955978 555173963 /nfs/dbraw/zinc/17/39/63/555173963.db2.gz RVJNPKVPCKOEAF-ZMZJTNPCSA-N 0 0 540.834 7.992 50 5 KKBARN O=C(COc1ccc2c(=O)c(Oc3ccccc3F)coc2c1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000102960912 555176087 /nfs/dbraw/zinc/17/60/87/555176087.db2.gz MVRXFBQGTCNFGL-UHFFFAOYSA-N 0 0 518.375 5.669 50 5 KKBARN COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)cc1)Cc1ccccc1[N+](=O)[O-] ZINC000102971526 555181758 /nfs/dbraw/zinc/18/17/58/555181758.db2.gz VDUIWNUQUPHDAS-UHFFFAOYSA-N 0 0 549.071 5.840 50 5 KKBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000102989083 555191911 /nfs/dbraw/zinc/19/19/11/555191911.db2.gz NMBHNAYFXNHPQJ-UHFFFAOYSA-N 0 0 537.638 5.941 50 5 KKBARN Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc43)cc2)cc1[N+](=O)[O-] ZINC000102994351 555194553 /nfs/dbraw/zinc/19/45/53/555194553.db2.gz UNKQNTUTINOWMU-UHFFFAOYSA-N 0 0 573.030 6.825 50 5 KKBARN COC(=O)c1cc(CNC(=O)c2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OC ZINC000103014662 555208519 /nfs/dbraw/zinc/20/85/19/555208519.db2.gz JXAQAKKNTQRRIC-UHFFFAOYSA-N 0 0 520.485 5.490 50 5 KKBARN CCc1cccc2c([C@H](CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3C(F)(F)F)c[nH]c21 ZINC000103050689 555232988 /nfs/dbraw/zinc/23/29/88/555232988.db2.gz WLTRAJWWYKPEFK-RUZDIDTESA-N 0 0 550.581 6.528 50 5 KKBARN Cc1csc(Sc2ccc(C(=O)OCC(=O)N3c4ccccc4Sc4ccccc43)cc2[N+](=O)[O-])n1 ZINC000103057637 555238668 /nfs/dbraw/zinc/23/86/68/555238668.db2.gz ACPLYQBLEKZEHL-UHFFFAOYSA-N 0 0 535.628 6.497 50 5 KKBARN CCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103060446 555241567 /nfs/dbraw/zinc/24/15/67/555241567.db2.gz RTWWHVYTDFRGAQ-ZYDSRVDWSA-N 0 0 625.725 7.574 50 5 KKBARN Cc1ccc(C(=O)N2CCN(Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(C)c5)cn43)CC2)cc1 ZINC000103065691 555246125 /nfs/dbraw/zinc/24/61/25/555246125.db2.gz HCLOQDJPOODCEJ-UHFFFAOYSA-N 0 0 545.643 6.151 50 5 KKBARN COc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc42)/C(=C/c2cccc(Oc4ccccc4)c2)CC3)c([N+](=O)[O-])c1 ZINC000103079598 555258118 /nfs/dbraw/zinc/25/81/18/555258118.db2.gz ADLYPUIDXPFZJO-PTGBLXJZSA-N 0 0 601.615 7.226 50 5 KKBARN C[C@@H](OC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000103079816 555258362 /nfs/dbraw/zinc/25/83/62/555258362.db2.gz MGXXJKCYRCFGDD-KETZHDHUSA-N 0 0 551.555 5.933 50 5 KKBARN C[C@H](OC(=O)c1c2c(nc3ccccc31)/C(=C\c1ccc(Cl)c(Cl)c1)CC2)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000103081581 555260394 /nfs/dbraw/zinc/26/03/94/555260394.db2.gz HLBROJSPCYTYNN-IYWFSZBXSA-N 0 0 562.409 7.121 50 5 KKBARN CCOC(=O)c1c(C)c(C)sc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1cccc([N+](=O)[O-])c1 ZINC000103083638 555262612 /nfs/dbraw/zinc/26/26/12/555262612.db2.gz 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555303544 /nfs/dbraw/zinc/30/35/44/555303544.db2.gz PWZAXWZSSKRCOU-OHHQFBAHSA-N 0 0 597.049 5.778 50 5 KKBARN Cc1ccc(C2=NN(C(=O)COC(=O)[C@@H](C)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])[C@@H](c3ccco3)C2)cc1 ZINC000103137233 555307397 /nfs/dbraw/zinc/30/73/97/555307397.db2.gz ZPYUTFTYUANONS-OPAMFIHVSA-N 0 0 544.486 5.237 50 5 KKBARN COC(=O)c1cc(COC(=O)c2c3ccccc3nc3c2CCC/C3=C\c2ccc([N+](=O)[O-])cc2)oc1C ZINC000103139137 555309111 /nfs/dbraw/zinc/30/91/11/555309111.db2.gz DFCXWUQUKWODGY-XMHGGMMESA-N 0 0 512.518 6.065 50 5 KKBARN COc1ccc(OC)c(NC(=O)COC(=O)c2c3ccccc3nc3c2CCC/C3=C/c2ccc([N+](=O)[O-])cc2)c1 ZINC000103139115 555309128 /nfs/dbraw/zinc/30/91/28/555309128.db2.gz OFHDZXFFJSCIRJ-SILNSSARSA-N 0 0 553.571 5.833 50 5 KKBARN Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)NCc3ccc4c(c3)OCO4)c2)cc1 ZINC000103153214 555318836 /nfs/dbraw/zinc/31/88/36/555318836.db2.gz ZSEPNBZAGUMTHE-UHFFFAOYSA-N 0 0 537.572 5.338 50 5 KKBARN 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O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103540842 555438433 /nfs/dbraw/zinc/43/84/33/555438433.db2.gz JOLGNNANNAVUIK-KCIBBDPESA-N 0 0 586.560 5.359 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4cc(C)ccc4N32)c1 ZINC000103547614 555441685 /nfs/dbraw/zinc/44/16/85/555441685.db2.gz VRNRUJWSUQUVEG-BSYZOHBLSA-N 0 0 599.643 6.158 50 5 KKBARN O=[N+]([O-])c1cc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)ccc1Cl ZINC000104033159 571371464 /nfs/dbraw/zinc/37/14/64/571371464.db2.gz JTRXNWOACPEASY-DENIHFKCSA-N 0 0 519.182 6.906 50 5 KKBARN CN1CCN(c2ccc(C(=O)N3N=C4/C(=C/c5ccc(F)cc5)CCC[C@@H]4[C@@H]3c3ccc(F)cc3)cc2[N+](=O)[O-])CC1 ZINC000104051052 571371849 /nfs/dbraw/zinc/37/18/49/571371849.db2.gz KNKXBQHWWCJXGZ-SMKNWGRASA-N 0 0 571.628 6.062 50 5 KKBARN O=C(NC1CCC(CC2CCC(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])CC2)CC1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000104136511 571374559 /nfs/dbraw/zinc/37/45/59/571374559.db2.gz UMWNJVQMZURIMO-UHFFFAOYSA-N 0 0 577.465 6.477 50 5 KKBARN CCCCCOc1ccc(N2C(=O)CS[C@@]23c2ccccc2N(CN2CCN(c4ccc([N+](=O)[O-])cc4)CC2)C3=O)cc1 ZINC000104164445 571375815 /nfs/dbraw/zinc/37/58/15/571375815.db2.gz VEYLUNCXYALWFP-JGCGQSQUSA-N 0 0 601.729 5.223 50 5 KKBARN Cc1c(NC(=O)Nc2cccc([N+](=O)[O-])c2)ccc(Br)c1NC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000104239902 571377715 /nfs/dbraw/zinc/37/77/15/571377715.db2.gz MQIOYDDJFWBQRC-UHFFFAOYSA-N 0 0 529.307 5.862 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1c2ccccc2nc2c1C[C@@H](C(C)(C)C)C/C2=C/c1cccs1 ZINC000104587691 571381589 /nfs/dbraw/zinc/38/15/89/571381589.db2.gz XFUTULXEMAAZEY-XKHWWQQASA-N 0 0 599.709 7.546 50 5 KKBARN O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC12CC3CC(CC(C3)C1)C2 ZINC000104828823 571386688 /nfs/dbraw/zinc/38/66/88/571386688.db2.gz WQAFSDGBFUXMMM-UHFFFAOYSA-N 0 0 572.005 5.547 50 5 KKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000105643590 571408031 /nfs/dbraw/zinc/40/80/31/571408031.db2.gz RECOHYIBMHLQSI-CFRMEGHHSA-N 0 0 542.972 6.602 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(-c5ccc([N+](=O)[O-])cc5)s4)[C@@H]3C2=O)cc1 ZINC000105790780 571408556 /nfs/dbraw/zinc/40/85/56/571408556.db2.gz XSUMLPOZXOCJPB-HZFUHODCSA-N 0 0 555.612 6.163 50 5 KKBARN CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4cc(Br)c(O)c(OC)c4)[C@@H]3C2=O)cc1 ZINC000105796332 571408718 /nfs/dbraw/zinc/40/87/18/571408718.db2.gz DUUSPZHFETZJQF-KYPHJKQUSA-N 0 0 612.433 5.302 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000105968918 571409620 /nfs/dbraw/zinc/40/96/20/571409620.db2.gz BLMZWCZJMVJXDF-FMCGGJTJSA-N 0 0 558.565 5.055 50 5 KKBARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000106021082 571410808 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O=C1S/C(=C\c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000150386363 571469236 /nfs/dbraw/zinc/46/92/36/571469236.db2.gz GQACZFFFPAHQEG-NHDPSOOVSA-N 0 0 716.266 6.759 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccc(F)c4)n3-c3ccc([N+](=O)[O-])cc3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000150387779 571470408 /nfs/dbraw/zinc/47/04/08/571470408.db2.gz YHKURWCHCTTZLY-WJOKGBTCSA-N 0 0 695.733 5.732 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2cccc(F)c2)n1-c1ccc([N+](=O)[O-])cc1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 ZINC000150387775 571470429 /nfs/dbraw/zinc/47/04/29/571470429.db2.gz PVCMXHHQDDEWEC-AREMUKBSSA-N 0 0 659.700 5.915 50 5 KKBARN CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2cccc(C)c2C)c(C(=O)OCC)c1C ZINC000150389932 571472221 /nfs/dbraw/zinc/47/22/21/571472221.db2.gz JHFJBNIQPIPXFY-UHFFFAOYSA-N 0 0 680.765 5.176 50 5 KKBARN CCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2Cc2ccccc2)c(C(=O)OCC)c1C ZINC000150391282 571473473 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COc1ccccc1-n1c(CNC(=O)c2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(C)cc1 ZINC000150408871 571481242 /nfs/dbraw/zinc/48/12/42/571481242.db2.gz SGQJWFDLRBJSKF-MHZLTWQESA-N 0 0 667.773 5.954 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccc(OC)c4)n3-c3ccc([N+](=O)[O-])cc3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000150409635 571481979 /nfs/dbraw/zinc/48/19/79/571481979.db2.gz LWQGRPDXMZQYJG-HKBQPEDESA-N 0 0 695.733 5.732 50 5 KKBARN O=C(Nc1nnc2n1C(=O)C(C(C(=O)c1cccc([N+](=O)[O-])c1Cl)=c1[nH]c3nnc(NC(=O)Nc4ccc(Cl)cc4)n3c1=O)=N2)Nc1ccc(Cl)cc1 ZINC000150409784 571482139 /nfs/dbraw/zinc/48/21/39/571482139.db2.gz DAOCBFUDVXXTII-UHFFFAOYSA-N 0 0 776.901 5.678 50 5 KKBARN O=C(Nc1ccccc1[N+](=O)[O-])c1ccc2c(c1)C(=O)N(c1cccc3c1cccc3N1C(=O)c3ccc(C(=O)Nc4ccccc4[N+](=O)[O-])cc3C1=O)C2=O ZINC000150410026 571482415 /nfs/dbraw/zinc/48/24/15/571482415.db2.gz AFEQMNGUPZUFRA-UHFFFAOYSA-N 0 0 746.648 6.762 50 5 KKBARN 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O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000150420475 571487349 /nfs/dbraw/zinc/48/73/49/571487349.db2.gz OQEXTTZVEQGMPZ-UHFFFAOYSA-N 0 0 634.693 6.799 50 5 KKBARN COc1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000150423482 571488782 /nfs/dbraw/zinc/48/87/82/571488782.db2.gz HSNVDERTCKDEPP-UHFFFAOYSA-N 0 0 662.566 5.854 50 5 KKBARN CC(C)(C)[C@@H]1CCc2c(sc3c2c2nnc(SCc4ccc5c(c4)OCO5)n2c2nnc(SCc4ccc5c(c4)OCO5)n23)C1 ZINC000150424994 571489503 /nfs/dbraw/zinc/48/95/03/571489503.db2.gz BFLYUMFMGMKBTK-LJQANCHMSA-N 0 0 658.831 7.180 50 5 KKBARN CC[C@@]1(C)Cc2c(sc3c2c2nnc(SCC(=O)Nc4ccc(OC)cc4)n2c2nnc(SCC(=O)Nc4ccc(OC)cc4)n23)CO1 ZINC000150425770 571490060 /nfs/dbraw/zinc/49/00/60/571490060.db2.gz YQUOYWGNCAUTTE-YTTGMZPUSA-N 0 0 704.860 5.707 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1 ZINC000150425923 571490228 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COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)ccc2N(C(=O)c2ccc([N+](=O)[O-])cc2)C1(C)C ZINC000150442388 571498974 /nfs/dbraw/zinc/49/89/74/571498974.db2.gz SVJPLEKHDHRQKR-UHFFFAOYSA-N 0 0 712.780 5.134 50 5 KKBARN COc1ccc(CCNC(=O)CSc2nc3cc(C(=O)NCCc4ccc(OC)c(OC)c4)ccc3c3nc4ccccc4n32)cc1OC ZINC000150443204 571499178 /nfs/dbraw/zinc/49/91/78/571499178.db2.gz ZGFFAXGOLWLJLD-UHFFFAOYSA-N 0 0 679.799 5.494 50 5 KKBARN O=c1/c(=C\c2cc(I)cc(I)c2O)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000150445288 571500402 /nfs/dbraw/zinc/50/04/02/571500402.db2.gz BTTUDEKMLJVGSQ-XOBACGFXSA-N 0 0 733.325 5.142 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 ZINC000150447017 571501148 /nfs/dbraw/zinc/50/11/48/571501148.db2.gz JTRFRJSSTALKDH-FUAQWRKOSA-N 0 0 695.750 5.910 50 5 KKBARN O=C(COc1ccccc1)NCc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000150447572 571501445 /nfs/dbraw/zinc/50/14/45/571501445.db2.gz HGCAMEUNSVUWFY-HHHXNRCGSA-N 0 0 671.736 5.541 50 5 KKBARN O=C(NC1CCC(CC2CCC(NC(=O)c3ccc(N4CCCCCC4)c([N+](=O)[O-])c3)CC2)CC1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000150454971 571504090 /nfs/dbraw/zinc/50/40/90/571504090.db2.gz LOGVVJKYMLCMPD-UHFFFAOYSA-N 0 0 702.897 7.931 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2cccc(C)c2C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000150462817 571506729 /nfs/dbraw/zinc/50/67/29/571506729.db2.gz LIBOVMZNOUNLBY-UHFFFAOYSA-N 0 0 657.671 6.231 50 5 KKBARN COc1cc([C@@H]2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OS(=O)(=O)c1cc(C)ccc1C ZINC000150467803 571508319 /nfs/dbraw/zinc/50/83/19/571508319.db2.gz QQNJPDOGIDYWEW-WJOKGBTCSA-N 0 0 664.700 6.723 50 5 KKBARN COc1ccc2c(Cl)c(C(=O)OCC(=O)Nc3c(Br)cc([N+](=O)[O-])cc3Br)sc2c1Cl ZINC000150477362 571511216 /nfs/dbraw/zinc/51/12/16/571511216.db2.gz QYLCCRLBGASCCI-UHFFFAOYSA-N 0 0 613.067 6.445 50 5 KKBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1cccc(C)c1C ZINC000150479671 571511831 /nfs/dbraw/zinc/51/18/31/571511831.db2.gz ZHKWFTUVPRAACR-LJQANCHMSA-N 0 0 659.687 6.524 50 5 KKBARN O=C(Nc1ccc(C2(c3ccc(NC(=O)c4ccc(N5CCCCCC5)c([N+](=O)[O-])c4)cc3)CCCCC2)cc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000150480977 571512308 /nfs/dbraw/zinc/51/23/08/571512308.db2.gz ZYVOSTAMFBBROW-UHFFFAOYSA-N 0 0 758.920 10.019 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc3ccc(-c4cccc(Cl)c4)cn3c2CN2CCN(S(=O)(=O)c3cccc4cccnc43)CC2)cc1 ZINC000150482131 571512970 /nfs/dbraw/zinc/51/29/70/571512970.db2.gz CWVOOFRDUMLPPI-UHFFFAOYSA-N 0 0 639.137 6.285 50 5 KKBARN Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(S[C@@H](C(=O)Nc4ccc([N+](=O)[O-])cc4)c4ccccc4)cc3)o2)cc1 ZINC000150483259 571514007 /nfs/dbraw/zinc/51/40/07/571514007.db2.gz WEAVAUKNFJBWMH-RNCYYTJHSA-N 0 0 708.796 9.045 50 5 KKBARN O=C(CSc1ccc(NC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)NC(=O)c2ccccc2)cc1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000150483686 571514336 /nfs/dbraw/zinc/51/43/36/571514336.db2.gz NVKIZMOTLUCPCE-GTWSWNCMSA-N 0 0 780.682 8.881 50 5 KKBARN COc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)ccc1Br ZINC000150484793 571515329 /nfs/dbraw/zinc/51/53/29/571515329.db2.gz IVZFXLPEQIKWJN-YVBHXKDBSA-N 0 0 701.555 6.200 50 5 KKBARN O=C(Nc1cccc(S[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000150484951 571515378 /nfs/dbraw/zinc/51/53/78/571515378.db2.gz AAQQQTOZXXZUKP-VBSNSAIWSA-N 0 0 637.630 5.337 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2ccc(F)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000150490322 571517087 /nfs/dbraw/zinc/51/70/87/571517087.db2.gz ZVOMWFDMAQMIGY-UHFFFAOYSA-N 0 0 649.623 6.046 50 5 KKBARN O=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)Nc1ccccc1Sc1ccc(Cl)cc1 ZINC000150506064 571519199 /nfs/dbraw/zinc/51/91/99/571519199.db2.gz GFUUTRIZNVUCNW-UHFFFAOYSA-N 0 0 624.524 5.635 50 5 KKBARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1[N+](=O)[O-] ZINC000150546880 571520824 /nfs/dbraw/zinc/52/08/24/571520824.db2.gz SOJBZAMFAGOKRP-MJASDKGPSA-N 0 0 679.755 5.355 50 5 KKBARN O=[N+]([O-])c1ccc(C(I)(I)C(I)(I)c2ccccc2)cc1 ZINC000150637524 571524490 /nfs/dbraw/zinc/52/44/90/571524490.db2.gz HOJKQTAESXRYEQ-UHFFFAOYSA-N 0 0 730.847 6.341 50 5 KKBARN CCOC(=O)c1sc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@@H]3C2=O)c(C(=O)OC)c1C ZINC000150657829 571527207 /nfs/dbraw/zinc/52/72/07/571527207.db2.gz FXZOKGRNFKHJRE-HZFUHODCSA-N 0 0 715.693 5.207 50 5 KKBARN CCCCOCCOc1cc2c(=O)c3nsnc3c(=O)c2c2c1ccc1c(OCCOCCCC)cc3c(=O)c4nsnc4c(=O)c3c12 ZINC000150662164 571527668 /nfs/dbraw/zinc/52/76/68/571527668.db2.gz YGSMUPCKXFCVTM-UHFFFAOYSA-N 0 0 686.768 5.016 50 5 KKBARN CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C\c6cccc([N+](=O)[O-])c6)CCC[C@@H]5[C@H]4c4cccc([N+](=O)[O-])c4)cc3n2)cc1 ZINC000159649614 571530499 /nfs/dbraw/zinc/53/04/99/571530499.db2.gz MBSGEDBJNZKSIR-NCXJKSCSSA-N 0 0 709.685 8.792 50 5 KKBARN CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C\c6cccc([N+](=O)[O-])c6)CCC[C@@H]5[C@@H]4c4cccc([N+](=O)[O-])c4)cc3n2)cc1 ZINC000159649854 571530520 /nfs/dbraw/zinc/53/05/20/571530520.db2.gz MBSGEDBJNZKSIR-NDMRBUIPSA-N 0 0 709.685 8.792 50 5 KKBARN CC(C)(C)c1ccc(-c2nn3c(SCC(=O)N4N=C(c5ccccc5)C[C@@H]4c4cccs4)nc4ccccc4c3nc2=O)cc1 ZINC000170614857 571562073 /nfs/dbraw/zinc/56/20/73/571562073.db2.gz HUCCFXXXOYCFPG-MUUNZHRXSA-N 0 0 630.799 7.134 50 5 KKBARN O=[N+]([O-])c1cccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)c1 ZINC000216104420 571592661 /nfs/dbraw/zinc/59/26/61/571592661.db2.gz XUBLYXQIPNKDTL-IFMALSPDSA-N 0 0 519.182 6.906 50 5 KKBARN COc1cc2ccc3c(CCN(C)C(=O)c4ccc(F)c(F)c4F)cc(OC)c(OC)c3c2cc1OC ZINC000263585444 572118697 /nfs/dbraw/zinc/11/86/97/572118697.db2.gz IQQQHALGBWYHBS-UHFFFAOYSA-N 0 0 513.512 5.759 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccccc1 ZINC000226833855 572143340 /nfs/dbraw/zinc/14/33/40/572143340.db2.gz DWUDWRLVTZJRNQ-CCDWMCETSA-N 0 0 515.909 5.559 50 5 KKBARN O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C(c3ccc4ccccc4n3)[C@@H]12 ZINC000226874705 572144727 /nfs/dbraw/zinc/14/47/27/572144727.db2.gz NYXWOKXMYHHPEP-KSLZXYGFSA-N 0 0 599.690 8.910 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Br)cc4)o3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000227021673 572147466 /nfs/dbraw/zinc/14/74/66/572147466.db2.gz HLZGPFAMGMVLRE-CCDWMCETSA-N 0 0 560.360 5.668 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000227083056 572149599 /nfs/dbraw/zinc/14/95/99/572149599.db2.gz VOSIDTGGCYSXFF-PCCBWWKXSA-N 0 0 518.740 5.606 50 5 KKBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000227076604 572149931 /nfs/dbraw/zinc/14/99/31/572149931.db2.gz SUUFERUYZMLAHJ-ZGIBFIJWSA-N 0 0 614.010 5.836 50 5 KKBARN COc1ccc(Br)cc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1cccc([N+](=O)[O-])c1 ZINC000227230370 572151139 /nfs/dbraw/zinc/15/11/39/572151139.db2.gz ZTBXZOFYYWFZSK-BHDDXSALSA-N 0 0 558.772 5.070 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)N2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229610134 572156502 /nfs/dbraw/zinc/15/65/02/572156502.db2.gz UYWKKVIQGBEANC-GYPIRZFJSA-N 0 0 559.553 5.716 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)N2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229619391 572156910 /nfs/dbraw/zinc/15/69/10/572156910.db2.gz FKWLUXZNSYSCKD-CKPORNQBSA-N 0 0 576.008 6.230 50 5 KKBARN C[C@]1(OC(=O)c2ccc([N+](=O)[O-])cc2)CO[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000229862858 572162089 /nfs/dbraw/zinc/16/20/89/572162089.db2.gz MUIYIOFPLUSVHU-OCPDXHKRSA-N 0 0 604.656 6.596 50 5 KKBARN Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229911901 572169118 /nfs/dbraw/zinc/16/91/18/572169118.db2.gz UBLRONAYKDNJFH-CLWMVSBGSA-N 0 0 555.590 5.759 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)N2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229977792 572176022 /nfs/dbraw/zinc/17/60/22/572176022.db2.gz UYWKKVIQGBEANC-CKPORNQBSA-N 0 0 559.553 5.716 50 5 KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C=C/c5c6ccccc6cc6ccccc65)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000245226097 572203384 /nfs/dbraw/zinc/20/33/84/572203384.db2.gz HWPKACQLFFCDBD-YMRSDWIWSA-N 0 0 616.930 11.959 50 5 KKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](OC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1cccnc1 ZINC000245284911 572225610 /nfs/dbraw/zinc/22/56/10/572225610.db2.gz UWJZZKYOTLHWCO-KDGPEKFPSA-N 0 0 711.881 10.374 50 5 KKBARN CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CNc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3[N+](=O)[O-])CCC[C@]21C ZINC000245289571 572226114 /nfs/dbraw/zinc/22/61/14/572226114.db2.gz CSTVIYZLCZCYCM-SCVYQCSHSA-N 0 0 557.735 7.520 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3)[C@H]2C1 ZINC000245309979 572228026 /nfs/dbraw/zinc/22/80/26/572228026.db2.gz GOKJLWIMMWFKNK-CSDHSRQUSA-N 0 0 520.416 7.584 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccccc1F ZINC000245327248 572233597 /nfs/dbraw/zinc/23/35/97/572233597.db2.gz NSKVQDNPYBRCIR-PWRODBHTSA-N 0 0 502.285 5.092 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccccc2F)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247313858 572241216 /nfs/dbraw/zinc/24/12/16/572241216.db2.gz JGNJRRHOXRHTNS-CILKRHGOSA-N 0 0 559.553 5.590 50 5 KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5[N+](=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000248233265 572256685 /nfs/dbraw/zinc/25/66/85/572256685.db2.gz BFGLROMYSSJNRI-CNWNDHCASA-N 0 0 535.769 9.162 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccc(F)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000248329629 572258145 /nfs/dbraw/zinc/25/81/45/572258145.db2.gz DPAPWPGRWVQXGD-YUAOJYLXSA-N 0 0 573.580 5.980 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C(=O)c1ccco1)[C@]21C(=O)Nc2ccccc21 ZINC000248332141 572258155 /nfs/dbraw/zinc/25/81/55/572258155.db2.gz IIGHFBBSFNYSHR-CKXMCULTSA-N 0 0 545.551 5.434 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C(=O)c1ccc(CC(C)C)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000248339012 572258445 /nfs/dbraw/zinc/25/84/45/572258445.db2.gz 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ZINC000002565218 291912173 /nfs/dbraw/zinc/91/21/73/291912173.db2.gz HWWNKOPGLSAYEI-AESKLMAPSA-N 0 0 535.769 9.162 50 5 biogenic,in-vitro KKBARN CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000000684429 551525276 /nfs/dbraw/zinc/52/52/76/551525276.db2.gz UZPAEGHVFRTENU-XMMPIXPASA-N 0 0 503.540 5.571 50 5 KKBARN COc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(CC(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000738933 551540055 /nfs/dbraw/zinc/54/00/55/551540055.db2.gz QOWCGBOJRDWPHV-UHFFFAOYSA-N 0 0 541.608 5.501 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)cc([N+](=O)[O-])c2)cc1 ZINC000000826992 551545223 /nfs/dbraw/zinc/54/52/23/551545223.db2.gz MNZXCSSBSFTYTI-UHFFFAOYSA-N 0 0 569.521 6.828 50 5 KKBARN Cc1cccc(Oc2cc(NC(=O)c3cc4nc(-c5ccco5)cc(C(F)(F)F)n4n3)cc([N+](=O)[O-])c2)c1 ZINC000000827106 551545418 /nfs/dbraw/zinc/54/54/18/551545418.db2.gz YOJBVLVXWATCHM-UHFFFAOYSA-N 0 0 523.427 6.269 50 5 KKBARN COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccccc5)cc([N+](=O)[O-])c4)cc3N2)cc1OC ZINC000000999468 551595385 /nfs/dbraw/zinc/59/53/85/551595385.db2.gz QSURYZRNYGKARA-OFVILXPXSA-N 0 0 583.523 6.513 50 5 KKBARN O=C1Nc2ccccc2Oc2cc([N+](=O)[O-])cc(Oc3ccc(Br)cc3Br)c21 ZINC000001097582 551607853 /nfs/dbraw/zinc/60/78/53/551607853.db2.gz BYSPHKNFXWBMQH-UHFFFAOYSA-N 0 0 506.106 6.270 50 5 KKBARN COc1cc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(OC)c(OC)c2)C[C@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000001215355 551626516 /nfs/dbraw/zinc/62/65/16/551626516.db2.gz NYRDZZLRQAZWFC-QAPCUYQASA-N 0 0 555.897 5.383 50 5 KKBARN O=C(N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000001232103 551629172 /nfs/dbraw/zinc/62/91/72/551629172.db2.gz QFYRJMAZVAVRIC-AWEZNQCLSA-N 0 0 516.621 5.314 50 5 KKBARN Cc1cccc(Oc2cc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3cccs3)N4)cc([N+](=O)[O-])c2)c1 ZINC000001299897 551637939 /nfs/dbraw/zinc/63/79/39/551637939.db2.gz RWGFMHOLNXVREQ-KNQAVFIVSA-N 0 0 543.527 6.866 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F ZINC000001307668 551639382 /nfs/dbraw/zinc/63/93/82/551639382.db2.gz KFXBECWPPMHJFR-IEBWSBKVSA-N 0 0 563.945 7.211 50 5 KKBARN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)c2cccs2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000001311091 551639619 /nfs/dbraw/zinc/63/96/19/551639619.db2.gz KSFYBRZTBGDRCL-AGKKXDHOSA-N 0 0 575.646 6.211 50 5 KKBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000001315476 551640423 /nfs/dbraw/zinc/64/04/23/551640423.db2.gz ODVUFQBIYPEETO-NHKHRBQYSA-N 0 0 579.565 5.182 50 5 KKBARN CCOC(=O)COc1cc(NC(=O)c2sccc2Oc2ccc([N+](=O)[O-])cc2)c(Cl)cc1Cl ZINC000001397949 551661237 /nfs/dbraw/zinc/66/12/37/551661237.db2.gz IGPQZOKBOPRXIW-UHFFFAOYSA-N 0 0 511.339 5.950 50 5 KKBARN O=C1S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 ZINC000001411690 551664933 /nfs/dbraw/zinc/66/49/33/551664933.db2.gz GJCITKYVAPKIMU-IFRROFPPSA-N 0 0 563.769 6.236 50 5 KKBARN O=C(COC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001807271 551704810 /nfs/dbraw/zinc/70/48/10/551704810.db2.gz KCGBIECOJGCKQE-UHFFFAOYSA-N 0 0 523.932 6.565 50 5 KKBARN CC(C)OC(=O)c1c2c(sc1NC(=O)c1cc3n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc([N+](=O)[O-])cc1)N3)CCCC2 ZINC000001811158 551705961 /nfs/dbraw/zinc/70/59/61/551705961.db2.gz UYTIPFIXSXUXHB-YLJYHZDGSA-N 0 0 577.585 6.209 50 5 KKBARN Cc1ccc(-c2ccc(/C=c3/sc4n(c3=O)[C@H](c3ccccc3Cl)C3=C(N=4)c4ccccc4CC3)o2)cc1[N+](=O)[O-] ZINC000001815430 551707419 /nfs/dbraw/zinc/70/74/19/551707419.db2.gz FJARCURRMDMBNY-ITNPZBTBSA-N 0 0 580.065 6.449 50 5 KKBARN O=C1CS[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(N2C(=O)CS[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001822954 551709076 /nfs/dbraw/zinc/70/90/76/551709076.db2.gz RJNLCBIEBIMOFL-PSWAGMNNSA-N 0 0 522.564 5.060 50 5 KKBARN O=c1/c(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000001862160 551717365 /nfs/dbraw/zinc/71/73/65/551717365.db2.gz RTWLAKSOYPEURA-USDTVRPUSA-N 0 0 599.590 6.506 50 5 KKBARN Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2ccc3c(c2)occ(-c2ccc([N+](=O)[O-])cc2)c3=O)cc1 ZINC000001899005 551729831 /nfs/dbraw/zinc/72/98/31/551729831.db2.gz SPKLRHGXKJKXES-UHFFFAOYSA-N 0 0 550.589 5.121 50 5 KKBARN Cc1cc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c(C)c2)ccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000002029737 551736662 /nfs/dbraw/zinc/73/66/62/551736662.db2.gz OQGSGWXGHXJXGY-UHFFFAOYSA-N 0 0 579.396 7.598 50 5 KKBARN O=[N+]([O-])c1cccc(-c2ccc([C@@H]3Nc4ccccc4-c4nnc(SCc5ccccc5)nc4O3)o2)c1 ZINC000002073825 551748271 /nfs/dbraw/zinc/74/82/71/551748271.db2.gz YBXLWYIUEISVGQ-RUZDIDTESA-N 0 0 509.547 6.502 50 5 KKBARN COc1ccc(-c2nc(NC(=O)c3cccc(Br)c3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002075718 551749918 /nfs/dbraw/zinc/74/99/18/551749918.db2.gz UJIBHFRPDZDZAF-UHFFFAOYSA-N 0 0 510.369 6.409 50 5 KKBARN CC[C@@H](C)Oc1c(I)cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000002084972 551754925 /nfs/dbraw/zinc/75/49/25/551754925.db2.gz AIJBKCXITMIZMY-OTGIAGGSSA-N 0 0 568.389 5.622 50 5 KKBARN O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc12)OCc1ccccc1 ZINC000002090775 551758529 /nfs/dbraw/zinc/75/85/29/551758529.db2.gz LAAFWHSSCNSQAW-MUUNZHRXSA-N 0 0 532.552 5.871 50 5 biogenic KKBARN COc1ccc2c3ccc(OC(=O)[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)c(C)c3oc(=O)c2c1 ZINC000002093919 551760074 /nfs/dbraw/zinc/76/00/74/551760074.db2.gz DSZKYENRUIUNGK-QHCPKHFHSA-N 0 0 503.551 5.305 50 5 biogenic KKBARN CCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3Cl)o1)N(C(C)=O)c1ccccc1-2 ZINC000002094460 551760444 /nfs/dbraw/zinc/76/04/44/551760444.db2.gz AOIQEUPIBKKLNR-VWLOTQADSA-N 0 0 552.012 6.697 50 5 KKBARN COc1ccc2c3ccc(OC(=O)[C@H](Cc4ccccc4)NC(=O)OCc4ccccc4)c(C)c3oc(=O)c2c1 ZINC000002095626 551761189 /nfs/dbraw/zinc/76/11/89/551761189.db2.gz HVKCJEDTUPVSAT-MHZLTWQESA-N 0 0 537.568 5.706 50 5 biogenic KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3cnn4c3nc(-c3ccccc3)cc4C(F)F)cc([N+](=O)[O-])c2)c1 ZINC000002110292 551767046 /nfs/dbraw/zinc/76/70/46/551767046.db2.gz JFLXVLJXQHOCOB-UHFFFAOYSA-N 0 0 557.557 7.719 50 5 KKBARN Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccc(COc4ccc(Cl)cc4Cl)o3)cc([N+](=O)[O-])c2)c1 ZINC000002112578 551768263 /nfs/dbraw/zinc/76/82/63/551768263.db2.gz GDQKDULGYNMIAF-UHFFFAOYSA-N 0 0 541.387 8.043 50 5 KKBARN Cc1cc(Oc2cc(NC(=O)c3ccc(COc4cc(Cl)ccc4Cl)o3)cc([N+](=O)[O-])c2)ccc1Cl ZINC000002114562 551769015 /nfs/dbraw/zinc/76/90/15/551769015.db2.gz WGKXQWBGARHMOX-UHFFFAOYSA-N 0 0 547.778 8.080 50 5 KKBARN CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3ccc(OC)cc3c(=O)oc2c1C ZINC000002147784 551776538 /nfs/dbraw/zinc/77/65/38/551776538.db2.gz JQBYQHSTUUAWQB-XMMPIXPASA-N 0 0 523.607 5.014 50 5 biogenic KKBARN O=c1c2ccccc2nc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccc(F)cc1 ZINC000002151795 551778799 /nfs/dbraw/zinc/77/87/99/551778799.db2.gz NDJOBTNVIBFTCC-UHFFFAOYSA-N 0 0 506.393 5.511 50 5 KKBARN O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)Nc3ccc(F)cc3F)cc2Cl)c(Cl)c1 ZINC000002157864 551780124 /nfs/dbraw/zinc/78/01/24/551780124.db2.gz MRAJHWVQCDWFPB-UHFFFAOYSA-N 0 0 509.701 6.426 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@H]1c1ccccc1Cl ZINC000002237927 551798601 /nfs/dbraw/zinc/79/86/01/551798601.db2.gz ZPZXYSMSIUIMEH-ASZNLBCTSA-N 0 0 539.056 5.758 50 5 KKBARN CCCCc1ccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2Cl)c3=O)cc1 ZINC000002246036 551799717 /nfs/dbraw/zinc/79/97/17/551799717.db2.gz QJOASYFHCFUXMY-UHFFFAOYSA-N 0 0 508.025 6.636 50 5 KKBARN CCOC(=O)c1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2Cl)c3=O)c1 ZINC000002249343 551801168 /nfs/dbraw/zinc/80/11/68/551801168.db2.gz XKQHTVFDCMIILB-UHFFFAOYSA-N 0 0 523.980 5.470 50 5 KKBARN CCOC(=O)c1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(Cl)cc2)c3=O)c1 ZINC000002252739 551801692 /nfs/dbraw/zinc/80/16/92/551801692.db2.gz GHNJLTYUBJCVRG-UHFFFAOYSA-N 0 0 523.980 5.470 50 5 KKBARN COc1cc(OC)cc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccccc2Cl)c3=O)c1 ZINC000002254117 551802333 /nfs/dbraw/zinc/80/23/33/551802333.db2.gz ZWRHSOZEMNDBHB-UHFFFAOYSA-N 0 0 511.969 5.311 50 5 KKBARN Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc32)cc1[N+](=O)[O-] ZINC000002284851 551806786 /nfs/dbraw/zinc/80/67/86/551806786.db2.gz NRYDBXWTCSIPQJ-UHFFFAOYSA-N 0 0 539.769 6.574 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3ccccc3C)C1=N2 ZINC000002317880 551809250 /nfs/dbraw/zinc/80/92/50/551809250.db2.gz GOEOIRGYQOBJBL-GDLZYMKVSA-N 0 0 539.599 7.193 50 5 KKBARN CCOC(=O)c1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(C)cc2)c3=O)c1 ZINC000002251934 552083249 /nfs/dbraw/zinc/08/32/49/552083249.db2.gz ACJSGDRWJWIIBG-UHFFFAOYSA-N 0 0 503.562 5.125 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c(=O)n1Cc1ccccc1Cl ZINC000002251261 552083257 /nfs/dbraw/zinc/08/32/57/552083257.db2.gz QNKOWXUFTJYNAG-UHFFFAOYSA-N 0 0 509.953 5.065 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3cccc(C)c3)C1=N2 ZINC000002313198 552091496 /nfs/dbraw/zinc/09/14/96/552091496.db2.gz FVJSDGAESYHBOB-LJAQVGFWSA-N 0 0 539.599 7.193 50 5 KKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3cc(Br)ccc3n2)cc1 ZINC000002346052 552098817 /nfs/dbraw/zinc/09/88/17/552098817.db2.gz CTXODCSTDSRJAC-UHFFFAOYSA-N 0 0 521.323 5.621 50 5 KKBARN O=C(COC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000002365785 552103797 /nfs/dbraw/zinc/10/37/97/552103797.db2.gz HFAVNMHNMXHBLG-UHFFFAOYSA-N 0 0 515.905 6.704 50 5 KKBARN Cc1cc(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c(C)c2)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002485748 552124626 /nfs/dbraw/zinc/12/46/26/552124626.db2.gz HMYHAJXWQTXNLG-UHFFFAOYSA-N 0 0 510.506 6.291 50 5 KKBARN Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3cc(Br)ccc3n2)cc1 ZINC000002578184 552130534 /nfs/dbraw/zinc/13/05/34/552130534.db2.gz NLNJHMBQCFGZFC-UHFFFAOYSA-N 0 0 539.769 6.574 50 5 KKBARN COc1ccc(-c2cc(-c3nnc(COC(=O)c4cccc([N+](=O)[O-])c4C)o3)c3ccccc3n2)cc1OC ZINC000002634421 552140557 /nfs/dbraw/zinc/14/05/57/552140557.db2.gz AWHDOPZZUHIEHD-UHFFFAOYSA-N 0 0 526.505 5.543 50 5 KKBARN O=C1c2cc(I)ccc2N[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)N1c1ccc(Cl)cc1 ZINC000002746130 552173659 /nfs/dbraw/zinc/17/36/59/552173659.db2.gz HQCLKIGGYARMNO-HSZRJFAPSA-N 0 0 571.758 6.884 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3cnn4c3N[C@H](c3cccs3)C[C@@H]4C(F)(F)F)cc([N+](=O)[O-])c2)c1 ZINC000002755283 552177314 /nfs/dbraw/zinc/17/73/14/552177314.db2.gz ULWAOZOHXJLMQM-WIOPSUGQSA-N 0 0 585.608 7.990 50 5 KKBARN COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3)c3ccccc3n2)cc1 ZINC000002765695 552183534 /nfs/dbraw/zinc/18/35/34/552183534.db2.gz UUEASNYQEVXQLN-UHFFFAOYSA-N 0 0 536.500 6.771 50 5 KKBARN Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccc(C)cc2[N+](=O)[O-])o1 ZINC000002785283 552189891 /nfs/dbraw/zinc/18/98/91/552189891.db2.gz ZPBCHNWAYMMBCN-UHFFFAOYSA-N 0 0 550.440 5.885 50 5 KKBARN CCOC(=O)c1c(C)c(C(=O)Nc2cccc(Cl)c2C)sc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002788702 552191475 /nfs/dbraw/zinc/19/14/75/552191475.db2.gz UXWSEEFHDBSFKT-UHFFFAOYSA-N 0 0 501.948 5.608 50 5 KKBARN CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6cc([N+](=O)[O-])cn6)cc5)nc4c23)C1 ZINC000002798706 552193187 /nfs/dbraw/zinc/19/31/87/552193187.db2.gz MRJBHJUOKQGTQO-SFHVURJKSA-N 0 0 501.616 5.700 50 5 KKBARN COc1ccc(C(F)(F)F)cc1NC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000002814278 552196884 /nfs/dbraw/zinc/19/68/84/552196884.db2.gz XZQLNPUYTOVDBG-UHFFFAOYSA-N 0 0 500.351 6.686 50 5 KKBARN O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3o2)cc1)c1ccccc1[N+](=O)[O-] ZINC000002820030 552196919 /nfs/dbraw/zinc/19/69/19/552196919.db2.gz RVUZCBXRLIGBEL-UHFFFAOYSA-N 0 0 523.461 5.816 50 5 KKBARN O=[N+]([O-])c1cccc(NC(=S)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)c1 ZINC000002856156 552202408 /nfs/dbraw/zinc/20/24/08/552202408.db2.gz KVDDRLWYADZRNB-UHFFFAOYSA-N 0 0 501.193 5.718 50 5 KKBARN Cc1cc(=O)oc2cc(NC(=S)N3CCN(C(=O)c4sc5cc([N+](=O)[O-])ccc5c4Cl)CC3)ccc12 ZINC000002857402 552202708 /nfs/dbraw/zinc/20/27/08/552202708.db2.gz XKPQGJVJSWCLGS-UHFFFAOYSA-N 0 0 543.026 5.033 50 5 KKBARN COc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1[N+](=O)[O-] ZINC000002872103 552206858 /nfs/dbraw/zinc/20/68/58/552206858.db2.gz FAFLFOUQUHRFQC-UHFFFAOYSA-N 0 0 509.927 5.157 50 5 KKBARN O=C(NCc1cc(Br)cc(Br)c1OC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000002885467 552209342 /nfs/dbraw/zinc/20/93/42/552209342.db2.gz KVTSJJFCJFGUGK-UHFFFAOYSA-N 0 0 534.160 5.269 50 5 aggregator KKBARN O=C(Oc1c(Br)cc(Br)cc1Br)c1ccc([N+](=O)[O-])cc1Cl ZINC000002897591 552212218 /nfs/dbraw/zinc/21/22/18/552212218.db2.gz AYFBADQZYIPVIT-UHFFFAOYSA-N 0 0 514.351 5.755 50 5 KKBARN O=C1c2c(c(Cl)c(Cl)c(Cl)c2Cl)C(=O)N1c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002906805 552213004 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552218887 /nfs/dbraw/zinc/21/88/87/552218887.db2.gz YBJFSKXVVZDOFZ-HDFSHUSISA-N 0 0 518.638 5.413 50 5 KKBARN O=C1CS[C@H](c2ccccc2[N+](=O)[O-])N1c1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1 ZINC000002949345 552228737 /nfs/dbraw/zinc/22/87/37/552228737.db2.gz PBRUNNFSJGXIKN-RUZDIDTESA-N 0 0 511.386 7.626 50 5 KKBARN O=C(NCc1nnc(SCc2cccc(C(F)(F)F)c2)n1-c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000002965801 552235888 /nfs/dbraw/zinc/23/58/88/552235888.db2.gz HNBMJXLWOLPISO-UHFFFAOYSA-N 0 0 592.397 6.179 50 5 KKBARN O=C(CSc1nc2ccccc2c2nc(-c3cccc([N+](=O)[O-])c3)nn21)c1ccc(Br)cc1 ZINC000002969057 552242212 /nfs/dbraw/zinc/24/22/12/552242212.db2.gz XNTADOCJFSDKMS-UHFFFAOYSA-N 0 0 520.368 5.590 50 5 KKBARN COc1ccccc1OC[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003006428 552252947 /nfs/dbraw/zinc/25/29/47/552252947.db2.gz MPJYXUMTALJWSU-OAQYLSRUSA-N 0 0 512.946 5.093 50 5 KKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)COc1ccc(Cl)cc1Cl)CC2 ZINC000003006847 552253997 /nfs/dbraw/zinc/25/39/97/552253997.db2.gz NDHLEESQRBSKOS-JOCHJYFZSA-N 0 0 547.391 5.503 50 5 KKBARN CCOC(=O)c1sc2nc(SCc3cccc([N+](=O)[O-])c3)n(Cc3ccc(OC)cc3)c(=O)c2c1C ZINC000003010716 552257103 /nfs/dbraw/zinc/25/71/03/552257103.db2.gz KLNURBHOZAPBNM-UHFFFAOYSA-N 0 0 525.608 5.201 50 5 KKBARN COc1ccccc1CNC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-] ZINC000003020736 552263622 /nfs/dbraw/zinc/26/36/22/552263622.db2.gz ZDQDYUSTIHWGMZ-UHFFFAOYSA-N 0 0 503.939 5.057 50 5 KKBARN O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000003021424 552263860 /nfs/dbraw/zinc/26/38/60/552263860.db2.gz XAAMLRCWCULUQL-UHFFFAOYSA-N 0 0 512.212 6.745 50 5 KKBARN O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1sc(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000003069842 552285062 /nfs/dbraw/zinc/28/50/62/552285062.db2.gz HZASOXXAWXUKLZ-UHFFFAOYSA-N 0 0 503.889 7.310 50 5 KKBARN O=C(Oc1ccc(Oc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000003129977 552292119 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O=C(/C=C/c1ccccc1)Nc1ccc(C(OC(=O)c2cccc([N+](=O)[O-])c2)(C(F)(F)F)C(F)(F)F)cc1 ZINC000003181365 552300631 /nfs/dbraw/zinc/30/06/31/552300631.db2.gz QZJWGYXFKLBHRV-NTEUORMPSA-N 0 0 538.400 6.424 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1c2ccccc2N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1 ZINC000003184126 552301118 /nfs/dbraw/zinc/30/11/18/552301118.db2.gz TZHRTHXFBYXBTA-SANMLTNESA-N 0 0 560.835 7.923 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 ZINC000003224246 552311806 /nfs/dbraw/zinc/31/18/06/552311806.db2.gz UYWHXFDUTGRVJJ-SPQRHKFCSA-N 0 0 591.418 5.802 50 5 KKBARN COc1ccc(C(=O)c2c([O-])[n+](-c3ccc(C(C)C)cc3)c3nc(-c4ccc(OC)cc4)n4c5ccccc5sc4c2-3)cc1 ZINC000003236441 552317090 /nfs/dbraw/zinc/31/70/90/552317090.db2.gz AZGMCACHOQYUJS-UHFFFAOYSA-O 0 0 600.720 7.723 50 5 KKBARN CC(=O)Nc1ccc(-n2c(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc3sc4c(c3c2=O)CCCC4)cc1 ZINC000003251503 552322465 /nfs/dbraw/zinc/32/24/65/552322465.db2.gz AXZWYEHHRSFFMU-UHFFFAOYSA-N 0 0 537.579 5.252 50 5 KKBARN O=c1c2c(nc(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n1-c1ccc(Br)cc1)sc1c2CCC1 ZINC000003251991 552322829 /nfs/dbraw/zinc/32/28/29/552322829.db2.gz NLIGJZABRCNARM-UHFFFAOYSA-N 0 0 545.396 5.666 50 5 KKBARN O=C(Oc1ccc2ccccc2c1Sc1ccccc1[N+](=O)[O-])C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl ZINC000003252012 552322834 /nfs/dbraw/zinc/32/28/34/552322834.db2.gz HDMFVTPLIFVAAJ-UHFFFAOYSA-N 0 0 574.096 8.161 50 5 KKBARN CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2c3ccccc3cc3ccccc32)nc1C ZINC000003279137 552335309 /nfs/dbraw/zinc/33/53/09/552335309.db2.gz OWCPOJGBYHLNHX-UHFFFAOYSA-N 0 0 538.625 6.325 50 5 KKBARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cc(=O)oc4ccc5ccccc5c34)n2C)c1 ZINC000003298046 552344417 /nfs/dbraw/zinc/34/44/17/552344417.db2.gz PTAVNMCDRNBBQY-UHFFFAOYSA-N 0 0 534.663 5.065 50 5 KKBARN COc1ccc(S(=O)(=O)NCCCCCc2nc3ccccc3c(-c3ccccc3)c2[N+](=O)[O-])cc1 ZINC000003300748 552345843 /nfs/dbraw/zinc/34/58/43/552345843.db2.gz NJZXEBPISQLLOW-UHFFFAOYSA-N 0 0 505.596 5.510 50 5 KKBARN COc1ccc(Br)cc1[C@@H]1c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2N=C2C(=O)Nc3ccccc3N21 ZINC000003309745 552351043 /nfs/dbraw/zinc/35/10/43/552351043.db2.gz BNFMUDHHZJHYBX-HSZRJFAPSA-N 0 0 559.380 6.101 50 5 KKBARN C[C@H](OC(=O)c1cc(Br)ccc1Cl)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000003336585 552361313 /nfs/dbraw/zinc/36/13/13/552361313.db2.gz CLLUNBADRJABJO-JTQLQIEISA-N 0 0 510.753 5.318 50 5 KKBARN C[C@H](OC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)Nc1ccc2ccccc2c1 ZINC000003356465 552369262 /nfs/dbraw/zinc/36/92/62/552369262.db2.gz HNIOSCVLAZVGCG-INIZCTEOSA-N 0 0 540.519 7.102 50 5 KKBARN O=C1/C(=C/c2ccco2)N=C(SCc2cc([N+](=O)[O-])cc3c2OCOC3)N1c1ccc(OC(F)F)cc1 ZINC000003364987 552373084 /nfs/dbraw/zinc/37/30/84/552373084.db2.gz BPIVWSRCTGMPMN-JMIUGGIZSA-N 0 0 529.477 5.333 50 5 KKBARN COc1ccc2cc(-c3cc(C(=O)OCC(=O)Nc4cccc([N+](=O)[O-])c4)c4ccccc4n3)ccc2c1 ZINC000003378970 552377390 /nfs/dbraw/zinc/37/73/90/552377390.db2.gz KCWKDXRMXYNHAE-UHFFFAOYSA-N 0 0 507.502 5.767 50 5 KKBARN CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N(Cc2ccccc2)c2ccccc2)cc1 ZINC000003614563 552392085 /nfs/dbraw/zinc/39/20/85/552392085.db2.gz DQSFGILNNUFODR-SSEXGKCCSA-N 0 0 523.589 6.834 50 5 KKBARN O=C(Nc1ccc(-c2ccnc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)n2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000003659026 552405517 /nfs/dbraw/zinc/40/55/17/552405517.db2.gz IQCAUPXMVUIIPD-UHFFFAOYSA-N 0 0 560.526 6.132 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(NC(=O)c3ccc(Br)cc3)cc2s1 ZINC000003669541 552410719 /nfs/dbraw/zinc/41/07/19/552410719.db2.gz TZWZFMLYHHEXIY-UHFFFAOYSA-N 0 0 530.425 6.520 50 5 KKBARN CCOc1cc(Oc2ccc(C(F)(F)F)cc2Oc2ccc([N+](=O)[O-])c(OCC)c2)ccc1[N+](=O)[O-] ZINC000003670048 552410924 /nfs/dbraw/zinc/41/09/24/552410924.db2.gz PZRDQYPAJNVMSW-UHFFFAOYSA-N 0 0 508.405 6.904 50 5 KKBARN O=C(Nc1c(Br)cc(Br)cc1Br)c1cc(I)cc([N+](=O)[O-])c1 ZINC000004015646 552426798 /nfs/dbraw/zinc/42/67/98/552426798.db2.gz NTSZQQBJILWYLL-UHFFFAOYSA-N 0 0 604.818 5.739 50 5 KKBARN CC(=O)c1cc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)ccc1OC(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000004017325 552428319 /nfs/dbraw/zinc/42/83/19/552428319.db2.gz USBJXUFFSRNAOT-UHFFFAOYSA-N 0 0 608.151 5.669 50 5 KKBARN O=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccc(Br)c([N+](=O)[O-])c4)cc3)CCCC2)cc1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000004017321 552428380 /nfs/dbraw/zinc/42/83/80/552428380.db2.gz UIPONIQDVMYLGK-UHFFFAOYSA-N 0 0 710.331 8.327 50 5 KKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(I)cc4)cs3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000004090998 552435196 /nfs/dbraw/zinc/43/51/96/552435196.db2.gz SJGJDRACJMBORH-VWLOTQADSA-N 0 0 580.451 7.295 50 5 KKBARN Cc1ccc(C(=O)N2c3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3[C@](C)(c3ccc([N+](=O)[O-])cc3)CC2(C)C)cc1 ZINC000004182177 552446909 /nfs/dbraw/zinc/44/69/09/552446909.db2.gz VUDNEBVJJALWRL-SJARJILFSA-N 0 0 656.826 10.421 50 5 KKBARN O=C(c1ccccc1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000004257652 552453388 /nfs/dbraw/zinc/45/33/88/552453388.db2.gz RDJLCNQDWNDFNH-GDLZYMKVSA-N 0 0 513.557 6.439 50 5 KKBARN CCN1c2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc([N+](=O)[O-])c2N(CC)[C@@]1(C)c1ccccc1 ZINC000004433676 552460954 /nfs/dbraw/zinc/46/09/54/552460954.db2.gz DGMQMJARJPBXLN-BHVANESWSA-N 0 0 553.706 8.517 50 5 KKBARN CCOC(=O)c1c2ccc3ccc4cccnc4c3n2c(C(=O)c2ccc(Br)cc2)c1C(=O)OCC ZINC000004542537 552464881 /nfs/dbraw/zinc/46/48/81/552464881.db2.gz NAKPASJVTGLLGL-UHFFFAOYSA-N 0 0 545.389 5.988 50 5 KKBARN COc1cc2c3ccccc3c(=O)c3ccc4c5ccc6c(=O)c7ccccc7c7cc(OC)c(c1c4c32)c5c67 ZINC000004551893 552465849 /nfs/dbraw/zinc/46/58/49/552465849.db2.gz JXUKQCUPTNLTCS-UHFFFAOYSA-N 0 0 516.552 7.963 50 5 KKBARN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000006093207 552533892 /nfs/dbraw/zinc/53/38/92/552533892.db2.gz QFNKGIWVXOMVJB-SFHVURJKSA-N 0 0 539.610 5.186 50 5 KKBARN CCc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3cc(Cl)ccc3n2)s1 ZINC000006284293 552578323 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C[C@@H](Sc1ncnc2sc(-c3ccccc3)cc21)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000012530258 553386053 /nfs/dbraw/zinc/38/60/53/553386053.db2.gz YLOHQTJDGIKJLZ-GFCCVEGCSA-N 0 0 504.515 6.405 50 5 KKBARN COc1cc(NC(=O)COC(=O)c2c3c(nc4ccccc42)/C(=C\c2ccccc2)CC3)c(C)cc1[N+](=O)[O-] ZINC000012542416 553390613 /nfs/dbraw/zinc/39/06/13/553390613.db2.gz XIUZBCSSVRBPOW-HKWRFOASSA-N 0 0 523.545 5.742 50 5 KKBARN Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(N3C[C@H](C)C[C@@H](C)C3)c([N+](=O)[O-])c2)cs1 ZINC000012546795 553392029 /nfs/dbraw/zinc/39/20/29/553392029.db2.gz WZTHJISSGXVCIZ-QZTJIDSGSA-N 0 0 522.627 5.380 50 5 KKBARN CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 ZINC000012599928 553400991 /nfs/dbraw/zinc/40/09/91/553400991.db2.gz JEGLJHZZUUSEOF-UHFFFAOYSA-N 0 0 509.569 5.032 50 5 KKBARN COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2-c2ccc(F)c(Cl)c2)cc1 ZINC000012600594 553401414 /nfs/dbraw/zinc/40/14/14/553401414.db2.gz DIPXOBVZJDLGKI-UHFFFAOYSA-N 0 0 513.938 5.374 50 5 KKBARN COc1ccccc1-c1nnc2n1N[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](C(=O)c1ccccc1)S2 ZINC000012624722 553404907 /nfs/dbraw/zinc/40/49/07/553404907.db2.gz MDFSTKPXRFELEW-UNMCSNQZSA-N 0 0 507.959 5.157 50 5 KKBARN O=C(Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000012651184 553409606 /nfs/dbraw/zinc/40/96/06/553409606.db2.gz BMXFJPHEXWDPMQ-UHFFFAOYSA-N 0 0 513.337 5.799 50 5 KKBARN Cc1ccc(NC(=O)[C@H](OC(=O)c2c3ccccc3nc3c2CCCCC3)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012660887 553411894 /nfs/dbraw/zinc/41/18/94/553411894.db2.gz HAXZRUAUTNCPLT-MUUNZHRXSA-N 0 0 509.562 6.257 50 5 KKBARN COc1ccc2c3ccc(OC(=O)C4CCC(CNC(=O)OCc5ccccc5)CC4)cc3oc(=O)c2c1 ZINC000012864176 553423290 /nfs/dbraw/zinc/42/32/90/553423290.db2.gz XYCNLYQRSMYPOC-UHFFFAOYSA-N 0 0 515.562 5.593 50 5 biogenic KKBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1-n1ccc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1 ZINC000012956199 553429778 /nfs/dbraw/zinc/42/97/78/553429778.db2.gz WRIBERIOZVUKQI-UHFFFAOYSA-N 0 0 536.825 6.746 50 5 KKBARN O=C(CSc1ncnc2sccc21)O[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000013101491 553447673 /nfs/dbraw/zinc/44/76/73/553447673.db2.gz YGAKGYOYBFINPP-LJQANCHMSA-N 0 0 514.972 5.268 50 5 KKBARN O=C(COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000013523857 553468680 /nfs/dbraw/zinc/46/86/80/553468680.db2.gz RCYZAPFTTZOFKA-UHFFFAOYSA-N 0 0 519.541 6.707 50 5 KKBARN Cc1ccc(C(C)C)c(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)c1 ZINC000013644070 553479462 /nfs/dbraw/zinc/47/94/62/553479462.db2.gz KOJTUOORJWFUAY-UHFFFAOYSA-N 0 0 519.577 7.404 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(C)c(C)c6)o5)nc34)c21 ZINC000013644210 553479713 /nfs/dbraw/zinc/47/97/13/553479713.db2.gz CBCGPQCNSOOUMH-UHFFFAOYSA-N 0 0 509.513 6.670 50 5 KKBARN CCOc1ccc(NC(=S)N2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)cc1 ZINC000013784363 553490441 /nfs/dbraw/zinc/49/04/41/553490441.db2.gz ORIOQEVTSGDKST-UHFFFAOYSA-N 0 0 505.021 5.016 50 5 KKBARN O=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1cc(C2CC2)nc2c1c(C1CC1)nn2-c1ccccc1 ZINC000013960992 553498466 /nfs/dbraw/zinc/49/84/66/553498466.db2.gz SJMUKIDEFFNCCB-UHFFFAOYSA-N 0 0 519.508 5.980 50 5 KKBARN CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@H]12 ZINC000015746807 553536053 /nfs/dbraw/zinc/53/60/53/553536053.db2.gz BHONOTYTOSFBKK-ZQFKLAOWSA-N 0 0 503.352 5.318 50 5 KKBARN O=C(OCc1ccccc1)c1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000015911331 553541084 /nfs/dbraw/zinc/54/10/84/553541084.db2.gz VVSSUDPHBSDKQG-UHFFFAOYSA-N 0 0 502.548 5.347 50 5 KKBARN CC[C@H]1CCCCN1CC(=O)Nc1sc2c(c1C(=O)Nc1cccc([N+](=O)[O-])c1)CC[C@H](C(C)(C)C)C2 ZINC000015946692 553544612 /nfs/dbraw/zinc/54/46/12/553544612.db2.gz KMIRVBGIUYWYKN-ICSRJNTNSA-N 0 0 526.703 6.263 50 5 KKBARN CC[C@@H]1CCCCN1CC(=O)Nc1sc2c(c1C(=O)Nc1cccc([N+](=O)[O-])c1)CC[C@H](C(C)(C)C)C2 ZINC000015946690 553544689 /nfs/dbraw/zinc/54/46/89/553544689.db2.gz KMIRVBGIUYWYKN-AZUAARDMSA-N 0 0 526.703 6.263 50 5 KKBARN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015982126 553548969 /nfs/dbraw/zinc/54/89/69/553548969.db2.gz ZOLSUBBQPNKUSF-HSZRJFAPSA-N 0 0 518.923 5.769 50 5 KKBARN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015982124 553549057 /nfs/dbraw/zinc/54/90/57/553549057.db2.gz ZOLSUBBQPNKUSF-QHCPKHFHSA-N 0 0 518.923 5.769 50 5 KKBARN O=C(C1=C2C(O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000016037591 553552563 /nfs/dbraw/zinc/55/25/63/553552563.db2.gz FIYSBLSOTYOTCA-HFLBTKGNSA-N 0 0 515.525 5.146 50 5 KKBARN Cc1nn(-c2ccc(C)cc2)c(NC(=O)CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C(C)C)c1-c1ccccc1 ZINC000016435721 553563577 /nfs/dbraw/zinc/56/35/77/553563577.db2.gz OMFATJVECVJLGV-UHFFFAOYSA-N 0 0 525.609 5.862 50 5 KKBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)C1CC1 ZINC000016487357 553566334 /nfs/dbraw/zinc/56/63/34/553566334.db2.gz WCSADSXUMGUXPW-OFUGTEJWSA-N 0 0 522.026 5.488 50 5 KKBARN Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000016648193 553570895 /nfs/dbraw/zinc/57/08/95/553570895.db2.gz GGPKRARLBKJYQK-UHFFFAOYSA-N 0 0 526.637 5.754 50 5 KKBARN Cc1ccc(C(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccccc2)C(C)C)cc1[N+](=O)[O-] ZINC000016647908 553570916 /nfs/dbraw/zinc/57/09/16/553570916.db2.gz MLCQTHDZFZDPOV-UHFFFAOYSA-N 0 0 512.610 5.507 50 5 KKBARN CC[C@@H](C(=O)Oc1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1)c1ccccc1 ZINC000017269291 553591802 /nfs/dbraw/zinc/59/18/02/553591802.db2.gz XWWXMHBPFCHTKL-HSZRJFAPSA-N 0 0 505.552 5.021 50 5 KKBARN Cc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccccc4)cnn3[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000020134859 553593265 /nfs/dbraw/zinc/59/32/65/553593265.db2.gz PVCBOZMEEFFKEO-SANMLTNESA-N 0 0 522.565 5.588 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccccc1 ZINC000018099701 553604155 /nfs/dbraw/zinc/60/41/55/553604155.db2.gz DWUDWRLVTZJRNQ-DSNGMDLFSA-N 0 0 515.909 5.559 50 5 KKBARN CC(=O)Nc1nc(-c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)nc2c3ccccc3oc(=O)c12 ZINC000018196598 553608653 /nfs/dbraw/zinc/60/86/53/553608653.db2.gz SZJQURMVVSNLIY-UHFFFAOYSA-N 0 0 514.925 5.033 50 5 KKBARN Cn1nccc1C(=O)Nc1sc2c(c1C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)CC[C@@H](C(C)(C)C)C2 ZINC000020467890 553657099 /nfs/dbraw/zinc/65/70/99/553657099.db2.gz OWEABGDRISWENJ-CYBMUJFWSA-N 0 0 516.023 5.699 50 5 KKBARN COc1ccc2[nH]c(=O)c(-c3c4oc5cc(O)ccc5c4nc4c3c(=O)[nH]n4C3CCCCCC3)cc2c1 ZINC000079490716 553672720 /nfs/dbraw/zinc/67/27/20/553672720.db2.gz ROERZOCEWVNRPM-UHFFFAOYSA-N 0 0 510.550 5.742 50 5 KKBARN Cc1cccc(-n2ncc(C(=O)Nc3cc([N+](=O)[O-])ccc3F)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000020575970 553675457 /nfs/dbraw/zinc/67/54/57/553675457.db2.gz SIQVTQGYGQIVDH-UHFFFAOYSA-N 0 0 523.565 5.595 50 5 KKBARN c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c14 ZINC000085548520 553683719 /nfs/dbraw/zinc/68/37/19/553683719.db2.gz XMWRBQBLMFGWIX-UHFFFAOYSA-N 0 0 720.660 17.730 50 5 in-vitro KKBARN CCOc1ccc(N2C(=O)/C(=C\C(C)=C\c3ccccc3)S(=O)(=O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020662711 553685493 /nfs/dbraw/zinc/68/54/93/553685493.db2.gz APYGVDWHRSLLNX-WKLWEPLTSA-N 0 0 504.564 5.441 50 5 KKBARN CCOc1ccc(N2C(=O)/C(=C\C(C)=C\c3ccccc3)S(=O)(=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020662713 553685508 /nfs/dbraw/zinc/68/55/08/553685508.db2.gz APYGVDWHRSLLNX-YIZOKKFDSA-N 0 0 504.564 5.441 50 5 KKBARN O=[N+]([O-])c1ccc(C2=C(c3ccccc3)C(c3ccccc3)=C(c3ccc([N+](=O)[O-])cc3)S2(=O)=O)cc1 ZINC000020096323 553686325 /nfs/dbraw/zinc/68/63/25/553686325.db2.gz RSVAQDFZDJPHRE-UHFFFAOYSA-N 0 0 510.527 6.368 50 5 KKBARN c1ccc2c(c1)ccc1op(N3c4ccccc4C=Cc4ccccc43)oc3ccc4ccccc4c3c12 ZINC000086002974 553692933 /nfs/dbraw/zinc/69/29/33/553692933.db2.gz KOVOHCVLXRKTGN-UHFFFAOYSA-N 0 0 507.529 10.682 50 5 KKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)n2ncc(C(=O)Nc3ccc(F)cc3)c2N1 ZINC000020940721 553704932 /nfs/dbraw/zinc/70/49/32/553704932.db2.gz ZEYMJBYSQBAIOD-DEOSSOPVSA-N 0 0 512.501 5.110 50 5 KKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccc(N2CCN(c3cccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c3)CC2)c1 ZINC000095747949 553712652 /nfs/dbraw/zinc/71/26/52/553712652.db2.gz HVCIDZVGMAWWAX-UHFFFAOYSA-N 0 0 648.516 8.452 50 5 KKBARN Cc1ccc([N+](=O)[O-])c(OP(=O)(Oc2cc(C)ccc2[N+](=O)[O-])Oc2cc(C)ccc2[N+](=O)[O-])c1 ZINC000095803233 553713648 /nfs/dbraw/zinc/71/36/48/553713648.db2.gz STACPXMRQXVFEV-UHFFFAOYSA-N 0 0 503.360 5.981 50 5 KKBARN O=[N+]([O-])c1cccc(-c2csc(NP(=O)(/C=C(\Cl)c3ccccc3)/C=C(\Cl)c3ccccc3)n2)c1 ZINC000096022217 553720130 /nfs/dbraw/zinc/72/01/30/553720130.db2.gz ASHJIQWIEXLXKS-OZKZUFLSSA-N 0 0 542.384 8.883 50 5 KKBARN O=[N+]([O-])c1ccc(/C=C2\CCC[C@@H]3C2=NN(c2nc(-c4ccc(-c5ccccc5)cc4)cs2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000096022669 553722021 /nfs/dbraw/zinc/72/20/21/553722021.db2.gz NRERLGVASAWBHW-HRPUESBKSA-N 0 0 613.699 9.095 50 5 KKBARN CCOC(=O)c1c(C)nc2c3c(noc4ccc(cc4)c4c(C(=O)OCC)c(C)nc5c4c(noc4ccc(cc4)c13)CC(C)(C)C5)CC(C)(C)C2 ZINC000096022776 553722584 /nfs/dbraw/zinc/72/25/84/553722584.db2.gz SBTBGIJAFCSRSJ-UHFFFAOYSA-N 0 0 700.836 9.096 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@H]2[C@H]1c1ccc(Br)cc1 ZINC000096022816 553722794 /nfs/dbraw/zinc/72/27/94/553722794.db2.gz ZDNBRCBWQVHZMF-ZFEPTCRASA-N 0 0 629.736 8.210 50 5 KKBARN CCN1CCN(C(=O)C[C@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2cccc(OCc3ccccc3)c2)CC1 ZINC000096276801 553733725 /nfs/dbraw/zinc/73/37/25/553733725.db2.gz SHTDDFKLUQKWJC-SANMLTNESA-N 0 0 512.610 5.341 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(C(F)(F)F)cc1)N1CCCC1 ZINC000096278592 553735173 /nfs/dbraw/zinc/73/51/73/553735173.db2.gz FBHPQXPTEDNGBW-XMMPIXPASA-N 0 0 521.539 6.761 50 5 KKBARN COc1ccc(Cn2cc([C@H](CC(=O)NCc3ccccc3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000096278719 553735454 /nfs/dbraw/zinc/73/54/54/553735454.db2.gz VARMPDIJWKPLKC-GDLZYMKVSA-N 0 0 519.601 6.445 50 5 KKBARN O=C(c1ccccc1)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000096288343 553739712 /nfs/dbraw/zinc/73/97/12/553739712.db2.gz BXJVSJCWKISLFY-UHFFFAOYSA-N 0 0 517.589 5.535 50 5 KKBARN Cc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2CN2CCN(C(=O)C3CCC3)CC2)cc1 ZINC000096291262 553745087 /nfs/dbraw/zinc/74/50/87/553745087.db2.gz BRCDPPJDXGWKCJ-UHFFFAOYSA-N 0 0 509.610 5.329 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)C5CC5)CC4)n3c2)c1 ZINC000096292309 553746168 /nfs/dbraw/zinc/74/61/68/553746168.db2.gz QKDCORHFTVKYGX-UHFFFAOYSA-N 0 0 525.609 5.029 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1Cl)NCc1ccco1 ZINC000096292316 553746213 /nfs/dbraw/zinc/74/62/13/553746213.db2.gz ICJDBBAVBKBFMI-XMMPIXPASA-N 0 0 513.981 6.683 50 5 KKBARN Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)c5ccco5)CC4)n3c2)c1 ZINC000096292436 553746281 /nfs/dbraw/zinc/74/62/81/553746281.db2.gz QRRDRNNVWFJTJJ-UHFFFAOYSA-N 0 0 521.577 5.436 50 5 KKBARN COc1ccc(N(C(=O)c2cc(Cl)ccc2Cl)C(=O)c2cc(Cl)ccc2Cl)c([N+](=O)[O-])c1 ZINC000097945234 553770687 /nfs/dbraw/zinc/77/06/87/553770687.db2.gz SRBBDMSHNNJFKK-UHFFFAOYSA-N 0 0 514.148 6.704 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5nn(C)c(C(F)(F)F)c5Br)nc34)c21 ZINC000097945256 553770884 /nfs/dbraw/zinc/77/08/84/553770884.db2.gz KSQXERPBHCOTLF-UHFFFAOYSA-N 0 0 518.269 5.315 50 5 KKBARN CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cc(Br)c(Br)s1 ZINC000097947957 553790027 /nfs/dbraw/zinc/79/00/27/553790027.db2.gz XVCOJFXBXMRZQF-UHFFFAOYSA-N 0 0 547.254 5.191 50 5 KKBARN Cc1ccc(-c2csc(NC(=O)CN3CCN(C(=O)c4sc5cc([N+](=O)[O-])ccc5c4Cl)CC3)n2)cc1 ZINC000097948178 553791711 /nfs/dbraw/zinc/79/17/11/553791711.db2.gz VYBJVJCITQATKH-UHFFFAOYSA-N 0 0 556.069 5.291 50 5 KKBARN CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1 ZINC000097948418 553793561 /nfs/dbraw/zinc/79/35/61/553793561.db2.gz UZUXFWKXBWFTEC-UHFFFAOYSA-N 0 0 568.586 5.246 50 5 KKBARN Cn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1cc(Br)c(Br)s1 ZINC000097948409 553793629 /nfs/dbraw/zinc/79/36/29/553793629.db2.gz UPUUZPZKIOXKFE-UHFFFAOYSA-N 0 0 567.672 5.361 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 ZINC000097948751 553796299 /nfs/dbraw/zinc/79/62/99/553796299.db2.gz BKMHVIQLZFUYSX-GGAORHGYSA-N 0 0 602.367 7.259 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 ZINC000097949084 553799361 /nfs/dbraw/zinc/79/93/61/553799361.db2.gz VAVPYYZCKUMCKD-AZGAKELHSA-N 0 0 642.432 7.747 50 5 KKBARN CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)c(-c2ccc(OC)c(OC)c2)cn1Cc1ccccc1 ZINC000025161594 553802790 /nfs/dbraw/zinc/80/27/90/553802790.db2.gz KRMQOLWLMGKOCT-UHFFFAOYSA-N 0 0 519.510 5.151 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)c1ccccc1C(c1ccc(C)cc1)=NN2c1ccccc1 ZINC000097950425 553804300 /nfs/dbraw/zinc/80/43/00/553804300.db2.gz OTXKOWCSBFGVDN-PMERELPUSA-N 0 0 533.613 6.442 50 5 KKBARN CCc1ccc(C2=NN(c3ccccc3)[C@]3(C=C2)SC(c2ccc([N+](=O)[O-])cc2)=NN3c2ccccc2)cc1 ZINC000097951134 553807301 /nfs/dbraw/zinc/80/73/01/553807301.db2.gz RGXFWOACSYKXFI-HKBQPEDESA-N 0 0 531.641 7.207 50 5 KKBARN O=[N+]([O-])c1cccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c1 ZINC000025576872 553810677 /nfs/dbraw/zinc/81/06/77/553810677.db2.gz GVKKHEYCFAORLP-AOYPEHQESA-N 0 0 500.352 6.753 50 5 KKBARN CCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(C=CC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1 ZINC000097951753 553811070 /nfs/dbraw/zinc/81/10/70/553811070.db2.gz PTGFEBBVXMWZJD-LJAQVGFWSA-N 0 0 541.633 6.283 50 5 KKBARN CCC1=NN(c2ccccc2)[C@]2(SC(C(=O)c3ccccc3)=NN2c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000097951893 553811966 /nfs/dbraw/zinc/81/19/66/553811966.db2.gz PGNGVMNBMGTXFJ-SSEXGKCCSA-N 0 0 533.613 6.789 50 5 KKBARN CCOc1ccc(C[C@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2ccc([N+](=O)[O-])o2)cc1OCC ZINC000097952059 553813026 /nfs/dbraw/zinc/81/30/26/553813026.db2.gz CQASUEWVQMEZMY-QFIPXVFZSA-N 0 0 538.597 5.765 50 5 KKBARN CC[C@H](C)N(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)CC)cc1 ZINC000025783342 553813879 /nfs/dbraw/zinc/81/38/79/553813879.db2.gz UFSGGAMGRSTKLK-PMACEKPBSA-N 0 0 518.570 6.394 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cc(Cl)cc(Cl)c2)c(=O)n1Cc1ccccc1Cl ZINC000097952334 553815195 /nfs/dbraw/zinc/81/51/95/553815195.db2.gz CKBMLLQUAXNGGL-UHFFFAOYSA-N 0 0 520.807 6.601 50 5 KKBARN COc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(F)cc2Cl)cc1Cl ZINC000027521994 553828403 /nfs/dbraw/zinc/82/84/03/553828403.db2.gz ABAZQVBZEMWXNF-JMIUGGIZSA-N 0 0 504.301 5.459 50 5 KKBARN CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2cc(Cl)ccc2Cl)cc1 ZINC000027522251 553828724 /nfs/dbraw/zinc/82/87/24/553828724.db2.gz HTOQWUZXGARJQO-UCQKPKSFSA-N 0 0 512.393 6.609 50 5 KKBARN O=[N+]([O-])c1ccc2c(c1)/C(=C\c1ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc1)c1ccccc1-2 ZINC000029492262 553845768 /nfs/dbraw/zinc/84/57/68/553845768.db2.gz WPJWXJJYLBLRMO-IQPMGOHCSA-N 0 0 519.604 8.520 50 5 KKBARN O=C1S/C(=C\c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C(=O)N1Cc1c(F)cccc1Cl ZINC000029503410 553846650 /nfs/dbraw/zinc/84/66/50/553846650.db2.gz ADFWDYKBRHCOKS-NHDPSOOVSA-N 0 0 535.405 7.428 50 5 KKBARN CC(/C=C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C ZINC000030730528 553855659 /nfs/dbraw/zinc/85/56/59/553855659.db2.gz QABFXOMOOYWZLZ-GDBZIMIPSA-N 0 0 536.888 12.318 50 5 in-vitro KKBARN C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000032578453 553869351 /nfs/dbraw/zinc/86/93/51/553869351.db2.gz WACWKDQGVQIMCZ-OAHLLOKOSA-N 0 0 500.577 5.073 50 5 KKBARN CCOc1ccc(N=[P@]2(N(CC)CC)/C(=C3\N(C)c4ccccc4C3(C)C)C=NN2C)c([N+](=O)[O-])c1 ZINC000032693763 553873459 /nfs/dbraw/zinc/87/34/59/553873459.db2.gz WSYLXTKGAQJFAR-LVRZHGIBSA-N 0 0 510.579 6.568 50 5 KKBARN O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000032967231 553882791 /nfs/dbraw/zinc/88/27/91/553882791.db2.gz LNVMERNJPZMIRT-FQEVSTJZSA-N 0 0 519.545 6.315 50 5 KKBARN CC(=O)Nc1ccc(Nc2cc(Sc3ccc([N+](=O)[O-])cc3)c(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000033353203 553923869 /nfs/dbraw/zinc/92/38/69/553923869.db2.gz DSKNPHUTOBGZIA-UHFFFAOYSA-N 0 0 556.500 5.650 50 5 KKBARN O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 ZINC000033353528 553925658 /nfs/dbraw/zinc/92/56/58/553925658.db2.gz ZWFNHRXHSZBWOE-UHFFFAOYSA-N 0 0 520.592 5.112 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2s1 ZINC000033353631 553926122 /nfs/dbraw/zinc/92/61/22/553926122.db2.gz IZEXTWDAUUGWPM-UHFFFAOYSA-N 0 0 522.520 5.214 50 5 KKBARN O=[N+]([O-])c1ccc(NCCCCCCNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1 ZINC000033354483 553929984 /nfs/dbraw/zinc/92/99/84/553929984.db2.gz TWYKOUFMVQUCDY-UHFFFAOYSA-N 0 0 505.837 6.168 50 5 KKBARN O=C(C[C@H](c1ccccc1)[C@H](C(=O)c1ccccc1)[C@@H](Nc1ccccc1[N+](=O)[O-])c1ccccc1)c1ccccc1 ZINC000033355110 553933212 /nfs/dbraw/zinc/93/32/12/553933212.db2.gz QFFRUDKBZNZJIJ-DCCHFUKUSA-N 0 0 554.646 8.304 50 5 KKBARN O=C(COC(=O)c1cc2c3c(c1)C(c1ccccc1)(c1ccccc1)CCN3CCC2(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000033355418 553934725 /nfs/dbraw/zinc/93/47/25/553934725.db2.gz PYMUZVXCNGNYND-UHFFFAOYSA-N 0 0 684.792 8.917 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000033355541 553935303 /nfs/dbraw/zinc/93/53/03/553935303.db2.gz DDONAZSYZANWSZ-OINPTKSXSA-N 0 0 702.608 6.588 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cnn(-c2ccc(C(C)C)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000033356514 553942070 /nfs/dbraw/zinc/94/20/70/553942070.db2.gz NAQFQDPAFHKVAC-UHFFFAOYSA-N 0 0 563.655 6.279 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 ZINC000033356628 553943019 /nfs/dbraw/zinc/94/30/19/553943019.db2.gz OAZMONYZBCQRSK-AREMUKBSSA-N 0 0 641.710 5.776 50 5 KKBARN O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1 ZINC000033357497 553948564 /nfs/dbraw/zinc/94/85/64/553948564.db2.gz XCXCQIIAHLTAPD-QZTJIDSGSA-N 0 0 549.933 5.211 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000097971167 553961122 /nfs/dbraw/zinc/96/11/22/553961122.db2.gz OVEBLQBUPDIOPA-JWABDOFGSA-N 0 0 560.050 7.482 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@H]3c2ccc(OCC)cc2)cc1 ZINC000097971239 553961626 /nfs/dbraw/zinc/96/16/26/553961626.db2.gz AKSZYOCCHXPUBR-PWKFOSLKSA-N 0 0 570.602 6.737 50 5 KKBARN O=c1oc2ccc(Br)cc2cc1-c1cnc(N2N=C3/C(=C\c4ccc([N+](=O)[O-])cc4)CCC[C@@H]3[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000097971251 553961982 /nfs/dbraw/zinc/96/19/82/553961982.db2.gz IXVSSQSPYOQCNA-BAJBSVBZSA-N 0 0 684.528 8.296 50 5 KKBARN CC(C)(C)c1cc2nc3[nH]c(cc3C(C)(C)C)nc3[nH]c(cc3C(C)(C)C)nc3nc(cc3C(C)(C)C)nc1n2 ZINC000033594991 553963840 /nfs/dbraw/zinc/96/38/40/553963840.db2.gz DKCJDGYFHWIGBO-UHFFFAOYSA-N 0 0 538.744 7.640 50 5 KKBARN CCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000033741005 553971633 /nfs/dbraw/zinc/97/16/33/553971633.db2.gz WCGHYSOPBKMWBI-UHFFFAOYSA-N 0 0 525.609 6.027 50 5 KKBARN COCCCn1c(=O)c2cc(Nc3cc(C)cc(C)c3)c3c(=O)n(CCCOC)c(=O)c4cc(Nc5cc(C)cc(C)c5)c(c1=O)c2c43 ZINC000097976824 553973069 /nfs/dbraw/zinc/97/30/69/553973069.db2.gz HHPWBDUJBBDJRM-UHFFFAOYSA-N 0 0 648.760 5.859 50 5 KKBARN O=C(COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(Br)c1 ZINC000097979607 553980849 /nfs/dbraw/zinc/98/08/49/553980849.db2.gz OAOHWXXFQJYDHT-RGEXLXHISA-N 0 0 572.415 6.578 50 5 KKBARN COc1cc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc(OC)c1OC ZINC000097979729 553981622 /nfs/dbraw/zinc/98/16/22/553981622.db2.gz AMLPLOGRYUKLMU-PDGQHHTCSA-N 0 0 604.015 6.105 50 5 KKBARN CC(C)(C)c1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000097979818 553982644 /nfs/dbraw/zinc/98/26/44/553982644.db2.gz SQIVIPPHVFJDRR-FXBPSFAMSA-N 0 0 535.600 6.723 50 5 KKBARN O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ncc(Cl)cc1Cl ZINC000097982404 554001823 /nfs/dbraw/zinc/00/18/23/554001823.db2.gz FTWUYBQLDGHCOP-UHFFFAOYSA-N 0 0 550.207 5.437 50 5 KKBARN Cc1ccc(Sc2ccc(-c3nnc(-c4cc(-c5ccc(F)cc5)nc5ccccc54)o3)cc2[N+](=O)[O-])cc1 ZINC000097982541 554003429 /nfs/dbraw/zinc/00/34/29/554003429.db2.gz MPCBHGATHVLNFT-UHFFFAOYSA-N 0 0 534.572 8.126 50 5 KKBARN Cc1ccc([P@@](=Nc2cc([N+](=O)[O-])ccc2Br)(Oc2cccc(Br)c2)C(C)(C)C)o1 ZINC000097983418 554009467 /nfs/dbraw/zinc/00/94/67/554009467.db2.gz CXGIHEXCNSVYDF-SSEXGKCCSA-N 0 0 556.191 7.972 50 5 KKBARN CCCC[C@H](CC)Cn1c2nc3ccccc3nc2c(C(=O)OCC)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000097983749 554011366 /nfs/dbraw/zinc/01/13/66/554011366.db2.gz FNEYCBWDDXVRKJ-KRWDZBQOSA-N 0 0 562.583 6.046 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097983819 554011914 /nfs/dbraw/zinc/01/19/14/554011914.db2.gz CSEVLRDDKRAYBV-AGOSLVPCSA-N 0 0 612.599 5.685 50 5 KKBARN CCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2ccc(N4CCOCC4)c([N+](=O)[O-])c2)[C@H]3c2ccc(OCC)cc2)cc1 ZINC000097983835 554012409 /nfs/dbraw/zinc/01/24/09/554012409.db2.gz ZELOBQMLMCXUFI-COGNAXJHSA-N 0 0 610.711 6.666 50 5 KKBARN CCn1c2ccccc2c2cc([P@](=Nc3ccc([N+](=O)[O-])cc3)(Oc3ccc(Br)cc3)C(C)(C)C)ccc21 ZINC000097984383 554016081 /nfs/dbraw/zinc/01/60/81/554016081.db2.gz DQOBAMBZLKXWNG-LHEWISCISA-N 0 0 590.458 9.436 50 5 KKBARN CCn1c2ccccc2c2cc([P@](=Nc3cc([N+](=O)[O-])ccc3Br)(Oc3cccc(Br)c3)C(C)(C)C)ccc21 ZINC000097984387 554016574 /nfs/dbraw/zinc/01/65/74/554016574.db2.gz RQGNWOASRBPCCA-KDXMTYKHSA-N 0 0 669.354 10.198 50 5 KKBARN C[C@H]1N(C)c2cc(NC(=O)c3ccc(F)cc3)c([P@@](=O)(Nc3ccc([N+](=O)[O-])cc3)N3CCOCC3)cc2C1(C)C ZINC000097984802 554018554 /nfs/dbraw/zinc/01/85/54/554018554.db2.gz XARKRFDPAWSMRI-DVDOHLQOSA-N 0 0 581.585 5.365 50 5 KKBARN COc1ccc(C(=O)Nc2cc3c(cc2[P@@](=O)(Nc2ccccc2[N+](=O)[O-])N2CCOCC2)C(C)(C)[C@@H](C)N3C)cc1OC ZINC000097984783 554018626 /nfs/dbraw/zinc/01/86/26/554018626.db2.gz ZRBSCHOKDSRFGB-OFJKMLNTSA-N 0 0 623.647 5.243 50 5 KKBARN Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Sc5ccc(Br)cc5)cc([N+](=O)[O-])c4)c3N2)cc1 ZINC000097985359 554023173 /nfs/dbraw/zinc/02/31/73/554023173.db2.gz ZLGYBQFQIRSPMG-RPWUZVMVSA-N 0 0 632.462 7.926 50 5 KKBARN O=C(OCc1ccc([N+](=O)[O-])cc1)c1cccc(N2C(=O)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3C2=O)c1 ZINC000097995606 554036413 /nfs/dbraw/zinc/03/64/13/554036413.db2.gz ITIFXBJTCIDONY-UHFFFAOYSA-N 0 0 536.584 6.220 50 5 KKBARN O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Br)ccc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000097996965 554038887 /nfs/dbraw/zinc/03/88/87/554038887.db2.gz SRFGFBLZDUNENE-UHFFFAOYSA-N 0 0 579.643 6.371 50 5 KKBARN O=C(NC1CCCCC1)[C@@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N(Cc1ccccc1)Cc1ccccc1 ZINC000035317928 554043092 /nfs/dbraw/zinc/04/30/92/554043092.db2.gz AONQRUMEUODXJK-MUUNZHRXSA-N 0 0 501.583 5.516 50 5 KKBARN CCOc1ccc(Oc2cc(Oc3ccc(NC(=O)c4cc5n(n4)[C@@H](C(F)(F)F)C[C@H](c4ccc(C)cc4)N5)cc3)cc([N+](=O)[O-])c2)cc1 ZINC000097999536 554043748 /nfs/dbraw/zinc/04/37/48/554043748.db2.gz BOUNPTJXZZACTC-XLJNKUFUSA-N 0 0 673.648 8.996 50 5 KKBARN CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1 ZINC000097999564 554044046 /nfs/dbraw/zinc/04/40/46/554044046.db2.gz QDQXTWULCRQEGG-AREMUKBSSA-N 0 0 578.448 5.922 50 5 KKBARN COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc6c(c5)CCC6)cc([N+](=O)[O-])c4)c(Cl)c3N2)cc1OC ZINC000097999614 554044656 /nfs/dbraw/zinc/04/46/56/554044656.db2.gz WFXYOFDUQQANJC-BVAGGSTKSA-N 0 0 658.033 7.656 50 5 KKBARN COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc6oc7c(c6c5)CCCC7)cc([N+](=O)[O-])c4)cc3n2)cc1 ZINC000097999635 554044700 /nfs/dbraw/zinc/04/47/00/554044700.db2.gz UGGVSFPXHWDEMP-UHFFFAOYSA-N 0 0 643.578 8.002 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F ZINC000097999673 554044951 /nfs/dbraw/zinc/04/49/51/554044951.db2.gz UJVLNYRBWUCZLT-BJKOFHAPSA-N 0 0 615.971 7.777 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](c3ccc5c(c3)OCO5)N4)cc([N+](=O)[O-])c2)cc1 ZINC000097999848 554046520 /nfs/dbraw/zinc/04/65/20/554046520.db2.gz HUUKEYFCAKUFAJ-NVQXNPDNSA-N 0 0 611.533 6.624 50 5 KKBARN C[C@@H]1CCCCN1c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000098003543 554054782 /nfs/dbraw/zinc/05/47/82/554054782.db2.gz CDJSBTOODNRWPY-MRXNPFEDSA-N 0 0 567.486 8.056 50 5 KKBARN O=C(NCCOc1ccccc1-c1ccccc1)c1cc(C(=O)NCCOc2ccccc2-c2ccccc2)cc([N+](=O)[O-])c1 ZINC000098003673 554055990 /nfs/dbraw/zinc/05/59/90/554055990.db2.gz XKYDNRGOKCLVJE-UHFFFAOYSA-N 0 0 601.659 6.546 50 5 KKBARN CCCN1C(=O)N[C@H](c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)C(C(=O)OCC(C)C)=C1C ZINC000035710939 554066348 /nfs/dbraw/zinc/06/63/48/554066348.db2.gz SKFJTVJRYRVVGX-HSZRJFAPSA-N 0 0 528.993 5.450 50 5 KKBARN Cc1ccccc1N1CCN(C(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)nn2-c2ccc(Cl)cc2)CC1 ZINC000035727318 554068782 /nfs/dbraw/zinc/06/87/82/554068782.db2.gz CODKOYKPHQWHAR-UHFFFAOYSA-N 0 0 501.974 5.372 50 5 KKBARN O=[N+]([O-])c1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000098009881 554072124 /nfs/dbraw/zinc/07/21/24/554072124.db2.gz PVTBILLCISIXDG-UHFFFAOYSA-N 0 0 588.089 5.736 50 5 KKBARN O=C(Nc1ccc(-n2nc(OCc3ccc(F)cc3)nc2-c2cccc(F)c2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000098009940 554072679 /nfs/dbraw/zinc/07/26/79/554072679.db2.gz PIUDFFNRRHOFJK-UHFFFAOYSA-N 0 0 527.487 5.952 50 5 KKBARN CC(C)(C)c1ccc([C@@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C2CC2)cc1 ZINC000035770709 554073109 /nfs/dbraw/zinc/07/31/09/554073109.db2.gz YVSHNKAVCVQWMO-HHHXNRCGSA-N 0 0 517.651 5.733 50 5 KKBARN Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CC(C)C)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000035773951 554073624 /nfs/dbraw/zinc/07/36/24/554073624.db2.gz MEKZXCXDOUEZMW-UHFFFAOYSA-N 0 0 511.619 5.739 50 5 KKBARN C[C@H](NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)c1ccccc1 ZINC000035872578 554087016 /nfs/dbraw/zinc/08/70/16/554087016.db2.gz XVMHVVMWSVYNJP-RBISFHTESA-N 0 0 521.592 7.136 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCc1ccncc1 ZINC000035872670 554087680 /nfs/dbraw/zinc/08/76/80/554087680.db2.gz LKSCNDXBGMNHNN-AREMUKBSSA-N 0 0 508.553 5.970 50 5 KKBARN CCCCCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000035872659 554087684 /nfs/dbraw/zinc/08/76/84/554087684.db2.gz WYTHJZRDQYJXFV-SANMLTNESA-N 0 0 501.602 6.955 50 5 KKBARN Cc1cccc(-c2nc(C)c(Cc3ccccc3)c(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)n2)c1 ZINC000035889816 554089879 /nfs/dbraw/zinc/08/98/79/554089879.db2.gz RGKDTTMOHMYQEW-UHFFFAOYSA-N 0 0 507.594 5.222 50 5 KKBARN CCc1cccc2c([C@H](CC(=O)N3CCN(c4ccccc4OC)CC3)c3cccc([N+](=O)[O-])c3)c[nH]c21 ZINC000035908174 554092705 /nfs/dbraw/zinc/09/27/05/554092705.db2.gz QDCTUWXGQFCEJN-RUZDIDTESA-N 0 0 512.610 5.518 50 5 KKBARN CCCCc1nc2c(c(C)nn2-c2ccccc2)c(N2CCCN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)n1 ZINC000035912814 554096526 /nfs/dbraw/zinc/09/65/26/554096526.db2.gz LVAOCDOBHHCSAV-UHFFFAOYSA-N 0 0 527.629 5.036 50 5 KKBARN C/C=C\Cn1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2c1cccc2OCc1ccccc1 ZINC000035928811 554101503 /nfs/dbraw/zinc/10/15/03/554101503.db2.gz GVUPCYGEARIJOV-IHWYPQMZSA-N 0 0 510.594 5.667 50 5 KKBARN Cc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2cc(Cl)ccc2C)cc1[N+](=O)[O-] ZINC000098016702 554103216 /nfs/dbraw/zinc/10/32/16/554103216.db2.gz AIOHKHHBQPFLIQ-UHFFFAOYSA-N 0 0 525.993 5.807 50 5 KKBARN CCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(OC)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000098017011 554105576 /nfs/dbraw/zinc/10/55/76/554105576.db2.gz FJFWDCIYGKFUSZ-UHFFFAOYSA-N 0 0 541.608 5.646 50 5 KKBARN Cc1ccc(C(=O)N(CCc2csc3nc(-c4ccc(Cl)cc4)cn23)Cc2ccccc2)cc1[N+](=O)[O-] ZINC000098020119 554116825 /nfs/dbraw/zinc/11/68/25/554116825.db2.gz YUSUMRGGQSYXFB-UHFFFAOYSA-N 0 0 531.037 6.818 50 5 KKBARN Cn1c(Sc2ncnc(Sc3nnc(-c4ccc(C(C)(C)C)cc4)n3C)c2[N+](=O)[O-])nnc1-c1ccc(C(C)(C)C)cc1 ZINC000098042780 554122363 /nfs/dbraw/zinc/12/23/63/554122363.db2.gz AXROPVRGUOMRFP-UHFFFAOYSA-N 0 0 615.789 6.873 50 5 KKBARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1[N+](=O)[O-] ZINC000098047043 554146108 /nfs/dbraw/zinc/14/61/08/554146108.db2.gz SOJBZAMFAGOKRP-JESJEVRBSA-N 0 0 679.755 5.355 50 5 KKBARN COc1ccc(Br)cc1[C@@H]1[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(C)c(Cl)c1 ZINC000098049881 554169729 /nfs/dbraw/zinc/16/97/29/554169729.db2.gz KOUNAHGNXJFINO-YADHBBJMSA-N 0 0 570.783 5.080 50 5 KKBARN COc1ccc(Br)cc1[C@@H]1[C@@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000098049935 554170425 /nfs/dbraw/zinc/17/04/25/554170425.db2.gz OLCXXRUAXCGCML-NHCUHLMSSA-N 0 0 591.201 5.425 50 5 KKBARN COc1ccc(Br)cc1[C@@H]1[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cc(Cl)ccc1C ZINC000098050100 554172016 /nfs/dbraw/zinc/17/20/16/554172016.db2.gz HFLDKPDZOWACLC-YADHBBJMSA-N 0 0 570.783 5.080 50 5 KKBARN COc1ccc(Br)cc1[C@H]1[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cc(Cl)ccc1C ZINC000098050101 554172025 /nfs/dbraw/zinc/17/20/25/554172025.db2.gz HFLDKPDZOWACLC-VXKWHMMOSA-N 0 0 570.783 5.080 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Br)cc21)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000098050377 554174446 /nfs/dbraw/zinc/17/44/46/554174446.db2.gz ZHMYSAAAAYYQTF-UHFFFAOYSA-N 0 0 604.638 7.028 50 5 KKBARN Cc1[nH]c2ccccc2c1/C=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000100023416 554182800 /nfs/dbraw/zinc/18/28/00/554182800.db2.gz PAVYMRYATMIOLC-ACCUITESSA-N 0 0 548.340 5.859 50 5 KKBARN O=c1c2ccccc2nc(/C=C/c2ccccc2[N+](=O)[O-])n1-c1cc(Br)ccc1Br ZINC000100026054 554183690 /nfs/dbraw/zinc/18/36/90/554183690.db2.gz BZOAPXOEPZHDKK-FMIVXFBMSA-N 0 0 527.172 5.989 50 5 KKBARN O=c1oc(=O)c2cc(Br)c3c4ccc5c(=O)oc(=O)c6cc(Br)c(c7ccc1c2c73)c4c56 ZINC000100034456 554187665 /nfs/dbraw/zinc/18/76/65/554187665.db2.gz WPBVUAVIGWNDGT-UHFFFAOYSA-N 0 0 550.114 5.071 50 5 KKBARN O=[N+]([O-])c1ccc(N(c2ccc(N(c3ccc([N+](=O)[O-])cc3)c3ccc([N+](=O)[O-])cc3)cc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100041475 554192612 /nfs/dbraw/zinc/19/26/12/554192612.db2.gz XEUNCVYZWDLKKR-UHFFFAOYSA-N 0 0 592.524 8.259 50 5 KKBARN C[C@@H]1C[C@@H](N(C(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000100131358 554225778 /nfs/dbraw/zinc/22/57/78/554225778.db2.gz NHSJVHMTUNJUEZ-KWMCUTETSA-N 0 0 605.434 7.637 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1)NCc1ccccc1 ZINC000037380710 554237551 /nfs/dbraw/zinc/23/75/51/554237551.db2.gz GHTJOEOAXNIFBY-NDEPHWFRSA-N 0 0 507.565 6.575 50 5 KKBARN CC(C)Oc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037384793 554238771 /nfs/dbraw/zinc/23/87/71/554238771.db2.gz LMBGFWWSUCMEIW-UHFFFAOYSA-N 0 0 512.353 6.189 50 5 KKBARN CC(C)Oc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000037385234 554239269 /nfs/dbraw/zinc/23/92/69/554239269.db2.gz XYOLMPIRXYILJN-UHFFFAOYSA-N 0 0 512.353 6.189 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000100190001 554244391 /nfs/dbraw/zinc/24/43/91/554244391.db2.gz HRKYLISZDIZMMX-SUAMDDGLSA-N 0 0 592.073 5.743 50 5 KKBARN CCOc1ccc(N2C(=O)/C(=C\c3ccc(Br)cc3)S(=O)(=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000100242034 554260749 /nfs/dbraw/zinc/26/07/49/554260749.db2.gz OJEAXUHHVLJZEB-XPCGLTFESA-N 0 0 543.395 5.257 50 5 KKBARN CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1 ZINC000038139973 554262240 /nfs/dbraw/zinc/26/22/40/554262240.db2.gz NSVFSAJIGAJDMR-WJOKGBTCSA-N 0 0 631.666 7.303 50 5 world KKBARN CC(C)Oc1ccc(CSc2nnc3c4sc5nc(-c6ccccc6)c6c(c5c4ncn23)CCC6)cc1 ZINC000039327476 554279088 /nfs/dbraw/zinc/27/90/88/554279088.db2.gz YUGGTHXOUJTHLY-UHFFFAOYSA-N 0 0 523.687 7.122 50 5 KKBARN O=[N+]([O-])c1ccc(CSc2nc(SCc3ccc([N+](=O)[O-])cc3)nc(SCc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000100285464 554279389 /nfs/dbraw/zinc/27/93/89/554279389.db2.gz HUGPGLFDUPKSRH-UHFFFAOYSA-N 0 0 582.645 6.473 50 5 KKBARN CC(C)(C)c1ccc(OCc2nnc(Sc3ncc([N+](=O)[O-])cc3Br)n2-c2ccccc2)cc1 ZINC000100287732 554281152 /nfs/dbraw/zinc/28/11/52/554281152.db2.gz QSWQZSCOERSRQC-UHFFFAOYSA-N 0 0 540.443 6.361 50 5 KKBARN COc1cc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000040468754 554286615 /nfs/dbraw/zinc/28/66/15/554286615.db2.gz AFZFXCGWNVCBME-UHFFFAOYSA-N 0 0 506.946 5.566 50 5 KKBARN CC(C)Oc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2OC(C)C)cc1 ZINC000043190782 554297465 /nfs/dbraw/zinc/29/74/65/554297465.db2.gz HPBAUYQKVKAVRW-UHFFFAOYSA-N 0 0 522.514 5.582 50 5 KKBARN CCOC(=O)/C(=C/c1ccccc1[N+](=O)[O-])c1cccc(/C(=C\c2ccccc2[N+](=O)[O-])C(=O)OCC)c1 ZINC000043761406 554299503 /nfs/dbraw/zinc/29/95/03/554299503.db2.gz JBIQDFLMUCCVJQ-GJHDBBOXSA-N 0 0 516.506 5.710 50 5 KKBARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(C(F)(F)F)c1)Nc1nccs1 ZINC000044087825 554300866 /nfs/dbraw/zinc/30/08/66/554300866.db2.gz RAYJXSKTQIDGES-UHFFFAOYSA-N 0 0 505.503 5.654 50 5 KKBARN Cc1ccc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2cccc(C(F)(F)F)c2)cc1 ZINC000044087823 554300919 /nfs/dbraw/zinc/30/09/19/554300919.db2.gz VLWAUNJCKDWHLR-UHFFFAOYSA-N 0 0 512.513 6.506 50 5 KKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100325962 554309995 /nfs/dbraw/zinc/30/99/95/554309995.db2.gz FWEDLPKRGCZCBY-PGGMPKIUSA-N 0 0 557.522 6.881 50 5 KKBARN O=C(Nc1ccc(Br)cn1)c1ccc(Oc2cc(Oc3cccc(Cl)c3)cc([N+](=O)[O-])c2)cc1 ZINC000049722823 554324623 /nfs/dbraw/zinc/32/46/23/554324623.db2.gz JXUOBJQQDROYGR-UHFFFAOYSA-N 0 0 540.757 7.243 50 5 KKBARN COc1cccc(-n2c3nc(SCC(=O)NCc4ccco4)n4c5ccccc5nc4c3sc2=S)c1 ZINC000050861864 554328312 /nfs/dbraw/zinc/32/83/12/554328312.db2.gz ZTBYTVLAPXABQX-UHFFFAOYSA-N 0 0 533.660 5.627 50 5 KKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)Nc1ccccc1C(C)C ZINC000100358251 554338783 /nfs/dbraw/zinc/33/87/83/554338783.db2.gz LXCWOGKTLBYDCD-JVWAILMASA-N 0 0 575.643 6.371 50 5 KKBARN COc1cc(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)[nH]2)ccc1OCc1ccccc1 ZINC000053335970 554341561 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ZINC000100397882 554371713 /nfs/dbraw/zinc/37/17/13/554371713.db2.gz KWTDYHSLAOVNKC-UHFFFAOYSA-N 0 0 534.524 6.656 50 5 KKBARN O=C(CCCC(=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1)Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100397865 554371718 /nfs/dbraw/zinc/37/17/18/554371718.db2.gz FYYKANVIHNUTQB-UHFFFAOYSA-N 0 0 556.527 5.609 50 5 KKBARN O=C(N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl ZINC000100485264 554402386 /nfs/dbraw/zinc/40/23/86/554402386.db2.gz VSQWMMPUGFGWSB-CQSZACIVSA-N 0 0 516.621 5.314 50 5 KKBARN O=[N+]([O-])c1cccc(/C=C2\CCC[C@H]3C2=NN(c2nc(-c4ccccc4)cs2)[C@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000100490249 554402612 /nfs/dbraw/zinc/40/26/12/554402612.db2.gz XLNNSJNPQWTFHX-VCMLEFQMSA-N 0 0 537.601 7.428 50 5 KKBARN CCOC(=O)c1c2cc(OC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc3c2oc1-c1ccccc1 ZINC000100493165 554403376 /nfs/dbraw/zinc/40/33/76/554403376.db2.gz BJUZHGPUPGTPKZ-UHFFFAOYSA-N 0 0 526.457 6.465 50 5 KKBARN O=C(Nc1ccc(Br)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000100563266 554418859 /nfs/dbraw/zinc/41/88/59/554418859.db2.gz GLTIFBBWQRNEJC-MOSHPQCFSA-N 0 0 545.187 5.529 50 5 KKBARN COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(Br)c(C)c2)c(Cl)c1 ZINC000100566367 554419729 /nfs/dbraw/zinc/41/97/29/554419729.db2.gz POWIKXIXAYMWDO-WSDLNYQXSA-N 0 0 544.789 5.737 50 5 KKBARN COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(Cl)c(Cl)c2)c(Cl)c1 ZINC000100566364 554419774 /nfs/dbraw/zinc/41/97/74/554419774.db2.gz MTEJNQUTJFHVTE-UFFVCSGVSA-N 0 0 520.756 5.973 50 5 KKBARN COc1ccc(Br)c(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2cc(C)cc(C)c2)c1 ZINC000100566444 554420092 /nfs/dbraw/zinc/42/00/92/554420092.db2.gz NISBYQUPODRIGL-YDZHTSKRSA-N 0 0 524.371 5.392 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cc(C)cc(C)c1 ZINC000100567549 554420534 /nfs/dbraw/zinc/42/05/34/554420534.db2.gz LSIQAKNPENUTRD-XKZIYDEJSA-N 0 0 524.371 5.392 50 5 KKBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl ZINC000059778519 554429376 /nfs/dbraw/zinc/42/93/76/554429376.db2.gz PWVPCJWXISUMQO-CYBMUJFWSA-N 0 0 537.429 5.043 50 5 KKBARN O=C1CC(c2ccccc2)CC(=O)C1C(c1cccc([N+](=O)[O-])c1)C1C(=O)CC(c2ccccc2)CC1=O ZINC000100672082 554441547 /nfs/dbraw/zinc/44/15/47/554441547.db2.gz HSBGHLFKMSAMLT-UHFFFAOYSA-N 0 0 509.558 5.342 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Br)cc(Cc2ccccc2)c1OC(=O)c1ccccc1 ZINC000100720002 554455171 /nfs/dbraw/zinc/45/51/71/554455171.db2.gz WFLKPZLKWAJVRR-UHFFFAOYSA-N 0 0 565.807 7.073 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)c4ccc(C(=O)OCC(=O)c5ccc([N+](=O)[O-])cc5)cc4C3=O)cc2)c1 ZINC000100744568 554463917 /nfs/dbraw/zinc/46/39/17/554463917.db2.gz OXXSYYATNUWHRB-UHFFFAOYSA-N 0 0 578.577 6.659 50 5 KKBARN COc1ccc(/C=C2\CCCC3=C2N=C2SC=C(c4cccc([N+](=O)[O-])c4)N2[C@@H]3c2ccc(OC)cc2)cc1 ZINC000100816588 554476744 /nfs/dbraw/zinc/47/67/44/554476744.db2.gz XIYQZVIVCWYYNM-WPIIXXKQSA-N 0 0 537.641 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/nfs/dbraw/zinc/54/74/57/554547457.db2.gz YXDOBGOVOYZOFW-KPKJPENVSA-N 0 0 529.721 5.722 50 5 KKBARN O=C(Nc1nc2n(n1)[C@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101006940 554554604 /nfs/dbraw/zinc/55/46/04/554554604.db2.gz ANFSMRLUCISXRA-FQEVSTJZSA-N 0 0 525.327 5.941 50 5 KKBARN COc1ccccc1-n1c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccc(I)cc2c1=O ZINC000101016899 554560439 /nfs/dbraw/zinc/56/04/39/554560439.db2.gz KDDODYAVOXSZAW-JLHYYAGUSA-N 0 0 525.302 5.078 50 5 KKBARN O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101017343 554560815 /nfs/dbraw/zinc/56/08/15/554560815.db2.gz DYKTXDVXONKTDM-HXUWFJFHSA-N 0 0 507.337 5.801 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccccc2[N+](=O)[O-])n1-c1ccc2ccccc2c1 ZINC000101021076 554561490 /nfs/dbraw/zinc/56/14/90/554561490.db2.gz FASIIPMPGPJKRF-GXDHUFHOSA-N 0 0 545.336 6.222 50 5 KKBARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000101027601 554564414 /nfs/dbraw/zinc/56/44/14/554564414.db2.gz NUVYHXHYJBQFGQ-AREMUKBSSA-N 0 0 501.587 6.336 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1cccc2ccccc21 ZINC000101033476 554565307 /nfs/dbraw/zinc/56/53/07/554565307.db2.gz JJFCGVVQZWWAOK-FMIVXFBMSA-N 0 0 535.297 5.815 50 5 KKBARN O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000101064298 554570931 /nfs/dbraw/zinc/57/09/31/554570931.db2.gz CWSVCPDOJGYHEP-KCIBBDPESA-N 0 0 620.459 6.213 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1-c1ccc(Br)cc1 ZINC000101086410 554580706 /nfs/dbraw/zinc/58/07/06/554580706.db2.gz WRYGYZVYGPMPKV-NYYWCZLTSA-N 0 0 574.172 5.831 50 5 KKBARN O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101085960 554580743 /nfs/dbraw/zinc/58/07/43/554580743.db2.gz NZQQTDMGFSPRMD-LJQANCHMSA-N 0 0 586.855 5.509 50 5 KKBARN COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)c([C@@H](C)O)c4C)c([C@H](C)O)c3C ZINC000101098568 554585463 /nfs/dbraw/zinc/58/54/63/554585463.db2.gz IPZCRVPHNHUAAF-FCHUYYIVSA-N 0 0 626.754 6.421 50 5 KKBARN Cc1cc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccc(OC(F)(F)F)cc2)no1 ZINC000101140192 554652734 /nfs/dbraw/zinc/65/27/34/554652734.db2.gz RZBBQJKDWQXCHY-UHFFFAOYSA-N 0 0 519.461 5.373 50 5 KKBARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1 ZINC000101161894 554659847 /nfs/dbraw/zinc/65/98/47/554659847.db2.gz DLONWDCUIAKNKI-JXMROGBWSA-N 0 0 531.322 6.472 50 5 KKBARN O=C(NC1CCCCC1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(Cc1ccccc1)c2=O ZINC000101179670 554666028 /nfs/dbraw/zinc/66/60/28/554666028.db2.gz BSDSBXLOVAMQLY-UHFFFAOYSA-N 0 0 528.634 5.708 50 5 KKBARN CCCCCn1c(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000101179994 554666623 /nfs/dbraw/zinc/66/66/23/554666623.db2.gz YEMDWGSPDALVOY-UHFFFAOYSA-N 0 0 542.661 5.986 50 5 KKBARN O=C(c1cccs1)[C@@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000101196403 554672354 /nfs/dbraw/zinc/67/23/54/554672354.db2.gz HNXUXIGIRRUIAS-ANOKCIKSSA-N 0 0 547.592 5.512 50 5 KKBARN CC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1 ZINC000101195975 554672360 /nfs/dbraw/zinc/67/23/60/554672360.db2.gz WJSUZDOGDSGOPI-WYMLVPIESA-N 0 0 561.664 5.076 50 5 KKBARN c1ccc([C@H]2CC[C@H](c3ccccc3)N2p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1 ZINC000101234313 554690011 /nfs/dbraw/zinc/69/00/11/554690011.db2.gz SQEYSQAZYNQDSV-ROJLCIKYSA-N 0 0 537.599 10.811 50 5 KKBARN COc1cc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000101307876 554715561 /nfs/dbraw/zinc/71/55/61/554715561.db2.gz QXYGHQBABDCORJ-UHFFFAOYSA-N 0 0 584.536 5.620 50 5 KKBARN COc1cc2nc(SCC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000101307986 554715716 /nfs/dbraw/zinc/71/57/16/554715716.db2.gz HJDXPNCTBJLULW-UHFFFAOYSA-N 0 0 550.984 5.254 50 5 KKBARN CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OC(C)(C)C)=C(C)NC(C)=C2C(=O)OC(C)(C)C)cc1[N+](=O)[O-] ZINC000101330856 554731453 /nfs/dbraw/zinc/73/14/53/554731453.db2.gz UQZNVEGWGDPRBT-UHFFFAOYSA-N 0 0 616.715 6.764 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000101341712 554735889 /nfs/dbraw/zinc/73/58/89/554735889.db2.gz AYDZPIGZVFYDLX-QRVIBDJDSA-N 0 0 521.507 5.327 50 5 KKBARN O=C1S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000101346907 554737591 /nfs/dbraw/zinc/73/75/91/554737591.db2.gz USJBVDPWTHSBIL-XKZIYDEJSA-N 0 0 525.380 6.173 50 5 KKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(Cl)c1OCc1ccccc1 ZINC000101346916 554737688 /nfs/dbraw/zinc/73/76/88/554737688.db2.gz OBQTUZMERTUGEI-UCQKPKSFSA-N 0 0 524.982 6.462 50 5 KKBARN COCCn1c(=N)c(-c2nc(-c3ccccc3)c(NC(=O)c3ccc(Cl)cc3)s2)cc2c1nc1ccccn1c2=O ZINC000101349448 554737863 /nfs/dbraw/zinc/73/78/63/554737863.db2.gz ZXBLYXNGDLTRIP-UHFFFAOYSA-N 0 0 583.073 5.471 50 5 KKBARN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)c2ccccc2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000101359821 554741743 /nfs/dbraw/zinc/74/17/43/554741743.db2.gz DALZFEOJMMDWHB-XYIJYTLJSA-N 0 0 569.617 6.149 50 5 KKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(Cl)c1OCc1ccccc1 ZINC000101384081 554749012 /nfs/dbraw/zinc/74/90/12/554749012.db2.gz YTCMZVKJLJTOIT-UCQKPKSFSA-N 0 0 524.982 6.462 50 5 KKBARN CCOc1ccc2nc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4o/c3=N\c3ccc(Cl)cc3)sc2c1 ZINC000101389990 554754018 /nfs/dbraw/zinc/75/40/18/554754018.db2.gz MMUPLGCIRZFBHE-PNHLSOANSA-N 0 0 520.954 6.488 50 5 KKBARN COc1cc2nc(SCc3cccc([N+](=O)[O-])c3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000101421116 554767086 /nfs/dbraw/zinc/76/70/86/554767086.db2.gz DVEJCVZRHOBBDT-UHFFFAOYSA-N 0 0 518.511 5.070 50 5 KKBARN Cc1ccc(-c2ccc(/C=c3\sc4n(c3=O)[C@@H](c3ccccc3Cl)C3=C(N=4)c4ccccc4CC3)o2)cc1[N+](=O)[O-] ZINC000101502188 554789047 /nfs/dbraw/zinc/78/90/47/554789047.db2.gz FJARCURRMDMBNY-SJXDCSIJSA-N 0 0 580.065 6.449 50 5 KKBARN CC(C)Cc1nc2onc(-c3ccc4ccccc4c3)c2c(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1 ZINC000101509222 554792026 /nfs/dbraw/zinc/79/20/26/554792026.db2.gz XIPWWZUFWGBCNE-UHFFFAOYSA-N 0 0 536.592 5.507 50 5 KKBARN Cc1cc(C)cc(N2C(=O)[C@H](C)S[C@]23c2ccccc2N(CN2CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC2)C3=O)c1 ZINC000101514936 554793768 /nfs/dbraw/zinc/79/37/68/554793768.db2.gz MEPMRLKYLAPBKL-JRPXNJEYSA-N 0 0 625.673 5.678 50 5 KKBARN Cc1cc(C)cc(N2C(=O)[C@@H](C)S[C@@]23c2ccccc2N(CN2CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC2)C3=O)c1 ZINC000101514935 554793808 /nfs/dbraw/zinc/79/38/08/554793808.db2.gz MEPMRLKYLAPBKL-IIMAJNMQSA-N 0 0 625.673 5.678 50 5 KKBARN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101648368 554815971 /nfs/dbraw/zinc/81/59/71/554815971.db2.gz DDISXWZZZYTVPI-FWUCURJTSA-N 0 0 537.660 8.098 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN21 ZINC000101670992 554824461 /nfs/dbraw/zinc/82/44/61/554824461.db2.gz YYPROOUPLMEMIX-TVNXZVQQSA-N 0 0 559.553 5.716 50 5 KKBARN COc1ccccc1N(CC(=O)Nc1cc(C)ccc1Cl)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000101762230 554836839 /nfs/dbraw/zinc/83/68/39/554836839.db2.gz MOSZDYLHDVZHIY-UHFFFAOYSA-N 0 0 524.382 5.053 50 5 KKBARN Cc1c2cc(Br)ccc2oc1C(=O)O[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000101870137 554845417 /nfs/dbraw/zinc/84/54/17/554845417.db2.gz NQTXPDRDBWSOTB-SNVBAGLBSA-N 0 0 515.238 5.615 50 5 KKBARN O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000101895230 554846962 /nfs/dbraw/zinc/84/69/62/554846962.db2.gz ZROFMDBZHNTQJE-UITCBPOKSA-N 0 0 575.496 7.939 50 5 KKBARN Cc1c(C(=O)Nc2cccc(C)c2)nn(-c2ccc(F)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000101917790 554851212 /nfs/dbraw/zinc/85/12/12/554851212.db2.gz FUMTZYKWPLZERK-UHFFFAOYSA-N 0 0 567.599 5.268 50 5 KKBARN O=c1/c(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000101938421 554852168 /nfs/dbraw/zinc/85/21/68/554852168.db2.gz CFYZFQWHDUANSE-USDTVRPUSA-N 0 0 599.590 6.506 50 5 KKBARN O=C([C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000101978999 554863388 /nfs/dbraw/zinc/86/33/88/554863388.db2.gz ATJCELYOUQRWTN-KAYWLYCHSA-N 0 0 530.650 5.228 50 5 KKBARN CC(C)[C@H]1Cc2c(sc3c2c2nnc(SCC(=O)c4ccccc4)n2c2nnc(SCC(=O)c4ccccc4)n23)CO1 ZINC000101995216 554864891 /nfs/dbraw/zinc/86/48/91/554864891.db2.gz ZEUAIKHXLCRAIF-HSZRJFAPSA-N 0 0 614.778 6.034 50 5 KKBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)Nc2ccc(F)cc2)nn1-c1ccc(C)cc1 ZINC000102034148 554868568 /nfs/dbraw/zinc/86/85/68/554868568.db2.gz AOVZHXJATSAXPE-GOSISDBHSA-N 0 0 581.626 5.658 50 5 KKBARN CC(C)(C)c1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)OCC(=O)c5cccc([N+](=O)[O-])c5)cc4C3=O)cc2)cc1 ZINC000102078857 554875501 /nfs/dbraw/zinc/87/55/01/554875501.db2.gz ZOZVLHSQILZOKH-UHFFFAOYSA-N 0 0 578.577 6.525 50 5 KKBARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3cccc(C)c3)cnn2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102120239 554883310 /nfs/dbraw/zinc/88/33/10/554883310.db2.gz WFZLFOJDNVTSCZ-AREMUKBSSA-N 0 0 538.564 5.288 50 5 KKBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000102132346 554886364 /nfs/dbraw/zinc/88/63/64/554886364.db2.gz FCTFIQYKIPUDLV-UHFFFAOYSA-N 0 0 595.100 5.511 50 5 KKBARN CC(C)COc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000102178405 554893356 /nfs/dbraw/zinc/89/33/56/554893356.db2.gz JHYCUECQRQIJKY-UHFFFAOYSA-N 0 0 525.487 6.148 50 5 KKBARN CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000102267611 554905356 /nfs/dbraw/zinc/90/53/56/554905356.db2.gz YJFXOGKQLWBLFG-UHFFFAOYSA-N 0 0 566.580 6.217 50 5 KKBARN O=C(OCc1nc2ccccc2c2ccccc12)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000102377479 554918238 /nfs/dbraw/zinc/91/82/38/554918238.db2.gz ZHKVVRLZRUITFT-UHFFFAOYSA-N 0 0 539.997 5.094 50 5 KKBARN CCCCc1c2cc3[nH]c(cc4[nH]c(cc5nc(cc(n2)c1C)c(C)c5CCCC)c(CCCC)c4C)c(C)c3CCCC ZINC000102408834 554923045 /nfs/dbraw/zinc/92/30/45/554923045.db2.gz KBNWAXJWLDRWQP-UHFFFAOYSA-N 0 0 590.900 11.474 50 5 KKBARN O=C(c1ccccc1Cl)N1N=C(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102464841 554935779 /nfs/dbraw/zinc/93/57/79/554935779.db2.gz QQYONQKGNGBWLB-MHZLTWQESA-N 0 0 583.431 7.402 50 5 KKBARN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(-c2cnc(-c3ccc(N4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)cc3)nc2)cc1 ZINC000102507664 554945171 /nfs/dbraw/zinc/94/51/71/554945171.db2.gz YZHGAFMAWLVHNR-UHFFFAOYSA-N 0 0 612.514 5.228 50 5 KKBARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000102532670 554954496 /nfs/dbraw/zinc/95/44/96/554954496.db2.gz DKMJTUAQYUCHDF-MUUNZHRXSA-N 0 0 515.997 7.283 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)c1 ZINC000102547813 554960225 /nfs/dbraw/zinc/96/02/25/554960225.db2.gz XDKVONHITCMNLZ-ZXFZPVEDSA-N 0 0 585.616 5.850 50 5 KKBARN Cc1ccc(-n2c(=O)c3cc(I)ccc3nc2/C=C/c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000102549627 554961116 /nfs/dbraw/zinc/96/11/16/554961116.db2.gz NUVXUXWTNIURJC-VZUCSPMQSA-N 0 0 554.300 5.286 50 5 KKBARN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000102555949 554964337 /nfs/dbraw/zinc/96/43/37/554964337.db2.gz SOBMLYLWTNXPKK-NXCFDTQHSA-N 0 0 574.387 5.570 50 5 KKBARN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1Br ZINC000102557102 554964911 /nfs/dbraw/zinc/96/49/11/554964911.db2.gz SKBFYJCKVOADAM-KEVKATSASA-N 0 0 588.414 5.073 50 5 KKBARN O=[N+]([O-])c1ccccc1SN[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl ZINC000102580484 554972164 /nfs/dbraw/zinc/97/21/64/554972164.db2.gz HZKAJNZYDCANRU-ZDUSSCGKSA-N 0 0 530.684 5.637 50 5 KKBARN COc1cccc(-n2c(=O)c3ccc(C(=O)N4CCCCC4)cc3nc2SCc2ccc([N+](=O)[O-])cc2)c1 ZINC000102681325 555005624 /nfs/dbraw/zinc/00/56/24/555005624.db2.gz OKLQIKCXZDKXQU-UHFFFAOYSA-N 0 0 530.606 5.221 50 5 KKBARN Cc1c(C(=O)NCc2nnc(SCc3ccc(Br)cc3)n2-c2cccc(Cl)c2)cccc1[N+](=O)[O-] ZINC000102745446 555037435 /nfs/dbraw/zinc/03/74/35/555037435.db2.gz MVGOUARPLOLJIJ-UHFFFAOYSA-N 0 0 572.872 6.122 50 5 KKBARN O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)/C(=C/c1ccccc1)S2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000102748429 555042545 /nfs/dbraw/zinc/04/25/45/555042545.db2.gz AGPTYSREHVHTAO-GTWSWNCMSA-N 0 0 594.668 6.376 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000102758590 555050724 /nfs/dbraw/zinc/05/07/24/555050724.db2.gz XPVKFGFAWTVPEG-UBFVSLLYSA-N 0 0 534.355 6.106 50 5 KKBARN O=C(c1ccc(Br)cc1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102783727 555066848 /nfs/dbraw/zinc/06/68/48/555066848.db2.gz UPXAIBKCVDMGMP-JZDUDRCVSA-N 0 0 561.392 6.702 50 5 KKBARN Cc1oc(-c2ccccc2)nc1CN(Cc1nc(-c2ccccc2)oc1C)[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000102787222 555068062 /nfs/dbraw/zinc/06/80/62/555068062.db2.gz VZWYOBMIHGPVQT-VMPREFPWSA-N 0 0 554.603 5.618 50 5 KKBARN CC[C@@H](C)[C@@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000102827139 555077701 /nfs/dbraw/zinc/07/77/01/555077701.db2.gz WVVLYMVXRJXTNZ-GWIHZKBXSA-N 0 0 544.431 5.059 50 5 KKBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1-c1cccc(C)c1C ZINC000102835997 555080264 /nfs/dbraw/zinc/08/02/64/555080264.db2.gz JFPDAKDUSFUMMR-SFHVURJKSA-N 0 0 581.651 5.098 50 5 KKBARN O=C(N[C@@H]1C(=O)n2c3ccccc3nc2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102849545 555084973 /nfs/dbraw/zinc/08/49/73/555084973.db2.gz FXYINVKSSYTPQJ-PFBJBMPXSA-N 0 0 530.540 5.147 50 5 KKBARN CC[C@H](C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000102850743 555085843 /nfs/dbraw/zinc/08/58/43/555085843.db2.gz YJXCMJOISQPAHJ-FQEVSTJZSA-N 0 0 553.681 5.494 50 5 KKBARN CCOC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000102861401 555091543 /nfs/dbraw/zinc/09/15/43/555091543.db2.gz NDDWDIUNRULTLD-BHIFYINESA-N 0 0 555.996 5.154 50 5 KKBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102877571 555107020 /nfs/dbraw/zinc/10/70/20/555107020.db2.gz SUUFERUYZMLAHJ-NHKHRBQYSA-N 0 0 614.010 5.836 50 5 KKBARN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1cccnc1)[C@]21C(=O)Nc2ccccc21 ZINC000102888482 555121913 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CCOC(=O)c1c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCN(Cc1ccccc1)C2 ZINC000102926387 555150701 /nfs/dbraw/zinc/15/07/01/555150701.db2.gz CEEDODZKCDOTFX-UHFFFAOYSA-N 0 0 559.069 5.172 50 5 KKBARN COc1ccccc1/C=C1\CCC[C@@H]2C1=NN(C(=O)c1ccc(N3CCOCC3)c([N+](=O)[O-])c1)[C@@H]2c1ccccc1OC ZINC000102928425 555153711 /nfs/dbraw/zinc/15/37/11/555153711.db2.gz MOAXSUQGWYIMQZ-KSPZDNIJSA-N 0 0 582.657 5.885 50 5 KKBARN O=C(c1cc(-c2ccccc2)nc2ccccc21)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102928442 555153783 /nfs/dbraw/zinc/15/37/83/555153783.db2.gz FIDAJOKZORRRTG-VTOXPCGFSA-N 0 0 609.642 8.155 50 5 KKBARN O=C(COc1ccccc1F)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102928508 555154018 /nfs/dbraw/zinc/15/40/18/555154018.db2.gz CUGWAOBSKLDCJW-UONLNWOVSA-N 0 0 530.512 5.844 50 5 KKBARN CCCCCCNc1sc(C(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)c(N)c1C(=O)Nc1cccc2ccccc21 ZINC000102929679 555155535 /nfs/dbraw/zinc/15/55/35/555155535.db2.gz GHJDFPYJIWGZMW-HHHXNRCGSA-N 0 0 575.691 6.159 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C)C(c1ccccc1F)=N2 ZINC000102940498 555169217 /nfs/dbraw/zinc/16/92/17/555169217.db2.gz DONOBNPTIHBQLS-FAIXQHPJSA-N 0 0 559.542 5.572 50 5 KKBARN O=C(Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1N1CCCCC1)c1ccc([N+](=O)[O-])o1 ZINC000102956495 555173917 /nfs/dbraw/zinc/17/39/17/555173917.db2.gz SBQBIFJNRNVVGO-UHFFFAOYSA-N 0 0 539.397 5.538 50 5 KKBARN O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102968135 555180710 /nfs/dbraw/zinc/18/07/10/555180710.db2.gz XXUYTCZNLKJVAE-CNXLPJHSSA-N 0 0 562.582 6.858 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc4c(c3)OCO4)CCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2 ZINC000102968102 555180720 /nfs/dbraw/zinc/18/07/20/555180720.db2.gz VXGNXCVRIIXHSM-GBVNUPCTSA-N 0 0 610.623 5.326 50 5 KKBARN O=[N+]([O-])c1ccc(/C=C2\CCC[C@H]3C2=NN(c2nc(-c4ccc(-c5ccccc5)cc4)cs2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102971336 555181755 /nfs/dbraw/zinc/18/17/55/555181755.db2.gz NRERLGVASAWBHW-YXMZFDAYSA-N 0 0 613.699 9.095 50 5 KKBARN C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000102984351 555190217 /nfs/dbraw/zinc/19/02/17/555190217.db2.gz IMOMKDBDUCTPGI-INIZCTEOSA-N 0 0 570.502 7.566 50 5 KKBARN C[C@@H](OC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000102992202 555192931 /nfs/dbraw/zinc/19/29/31/555192931.db2.gz JCJSKWMQTNPPQX-CYBMUJFWSA-N 0 0 612.809 6.693 50 5 KKBARN O=C(c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N(Cc1ccco1)Cc1cccs1 ZINC000103010345 555205723 /nfs/dbraw/zinc/20/57/23/555205723.db2.gz RRWXYXYBXCIJNU-UHFFFAOYSA-N 0 0 518.538 7.262 50 5 KKBARN COc1ccc(CCN(Cc2sccc2C)C(=O)CN(CC(C)C)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1OC ZINC000103021370 555212586 /nfs/dbraw/zinc/21/25/86/555212586.db2.gz RJDXULKHLJKGSS-UHFFFAOYSA-N 0 0 598.678 5.260 50 5 KKBARN COc1ccc(OC)c([C@H]2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C2CC2)c1 ZINC000103023989 555214302 /nfs/dbraw/zinc/21/43/02/555214302.db2.gz LYAJFZSMFPRWLR-HKBQPEDESA-N 0 0 566.614 5.452 50 5 KKBARN CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1 ZINC000103048573 555230199 /nfs/dbraw/zinc/23/01/99/555230199.db2.gz GAEQPVXJZJVSPU-UHFFFAOYSA-N 0 0 635.787 5.173 50 5 KKBARN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N(Cc2ccc(Br)cc2F)c2ccccc2Cl)c1 ZINC000103053623 555235205 /nfs/dbraw/zinc/23/52/05/555235205.db2.gz UPUFPZNVKSKKPV-UHFFFAOYSA-N 0 0 534.190 6.199 50 5 KKBARN O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1Br ZINC000103053778 555235687 /nfs/dbraw/zinc/23/56/87/555235687.db2.gz JKOOYBMGAFWSDM-UHFFFAOYSA-N 0 0 592.777 5.864 50 5 KKBARN Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000103057709 555238567 /nfs/dbraw/zinc/23/85/67/555238567.db2.gz LRPOKQDLGBVXTA-UHFFFAOYSA-N 0 0 546.958 7.159 50 5 KKBARN O=C(Nc1ccc(-n2nc(OCc3ccc(F)cc3)nc2-c2cccc(F)c2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000103060382 555241343 /nfs/dbraw/zinc/24/13/43/555241343.db2.gz SMPRBEDHOUZZBU-UHFFFAOYSA-N 0 0 527.487 5.952 50 5 KKBARN COc1cc(NC(=O)COC(=O)c2c3ccccc3nc3c2CCC/C3=C/c2cccs2)c(C)cc1[N+](=O)[O-] ZINC000103083334 555262176 /nfs/dbraw/zinc/26/21/76/555262176.db2.gz QDIJHTFMUIQZRA-JXAWBTAJSA-N 0 0 543.601 6.194 50 5 KKBARN CCOC(=O)c1ccc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc(CSc3ccc([N+](=O)[O-])cn3)cc2)cc1 ZINC000103084596 555263296 /nfs/dbraw/zinc/26/32/96/555263296.db2.gz BCYLQPCDEQUQLE-XZQOPNAISA-N 0 0 547.633 5.673 50 5 KKBARN CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)c2C1 ZINC000103087579 555266310 /nfs/dbraw/zinc/26/63/10/555266310.db2.gz FCCRPBNIIGYLII-OAHLLOKOSA-N 0 0 529.515 6.108 50 5 KKBARN COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000103088086 555266968 /nfs/dbraw/zinc/26/69/68/555266968.db2.gz MDFUAEVLYTZLFK-BAOGPQIGSA-N 0 0 602.043 6.875 50 5 KKBARN CC(C)c1cccc(C(C)C)c1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000103091117 555269866 /nfs/dbraw/zinc/26/98/66/555269866.db2.gz SFPFPRPUECEQFG-UHFFFAOYSA-N 0 0 564.491 6.982 50 5 KKBARN Cc1cc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1Br ZINC000103091086 555269887 /nfs/dbraw/zinc/26/98/87/555269887.db2.gz XOTJFILZGUPSJJ-UHFFFAOYSA-N 0 0 573.252 5.807 50 5 KKBARN Cc1c(Cl)cccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000103091102 555269956 /nfs/dbraw/zinc/26/99/56/555269956.db2.gz DLOTVRXXPYXKIJ-UHFFFAOYSA-N 0 0 528.801 5.697 50 5 KKBARN CCCCN1C(=O)N[C@@H](c2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)C(C(=O)OCC)=C1c1ccccc1 ZINC000103091890 555270982 /nfs/dbraw/zinc/27/09/82/555270982.db2.gz KJFQGAXVSDGVJG-MHZLTWQESA-N 0 0 556.619 5.996 50 5 KKBARN COc1cc(-c2cc(C(=O)OCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])c3ccccc3n2)cc(OC)c1OC ZINC000103101741 555279361 /nfs/dbraw/zinc/27/93/61/555279361.db2.gz DAAZUTOUIKKCIN-UHFFFAOYSA-N 0 0 551.939 5.285 50 5 KKBARN COc1cccc(NC(=O)[C@H](Sc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2ccccc2)c1 ZINC000103104208 555281546 /nfs/dbraw/zinc/28/15/46/555281546.db2.gz YNXMMKYKFTVHFQ-AREMUKBSSA-N 0 0 538.585 5.775 50 5 KKBARN O=C(O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1cc(=O)c2ccccc2o1 ZINC000103108495 555284286 /nfs/dbraw/zinc/28/42/86/555284286.db2.gz ZHAHMBYIYSKUEO-QFIPXVFZSA-N 0 0 523.295 5.001 50 5 KKBARN O=C(CCC(=O)c1ccc(Cl)cc1)O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000103110243 555285049 /nfs/dbraw/zinc/28/50/49/555285049.db2.gz MTRFESYFOUPSRV-HSZRJFAPSA-N 0 0 545.773 5.897 50 5 KKBARN Cc1ccccc1[C@H]1c2ccsc2CCN1C(=O)CN(C(C)C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103111446 555285491 /nfs/dbraw/zinc/28/54/91/555285491.db2.gz NEPNFDPMOMFBTK-VWLOTQADSA-N 0 0 548.086 5.192 50 5 KKBARN COc1ccc(-c2nc(Cn3cccc3CN(Cc3ccccc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000103114568 555287344 /nfs/dbraw/zinc/28/73/44/555287344.db2.gz ULDVQWGVURMEFY-UHFFFAOYSA-N 0 0 574.684 5.968 50 5 KKBARN COc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000103132582 555302156 /nfs/dbraw/zinc/30/21/56/555302156.db2.gz ZEDMVPMBPUKUID-UHFFFAOYSA-N 0 0 596.507 6.642 50 5 KKBARN Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000103148878 555315286 /nfs/dbraw/zinc/31/52/86/555315286.db2.gz YGIRUVBFOBRBOT-UHFFFAOYSA-N 0 0 554.651 6.368 50 5 KKBARN COc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)C(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000103151764 555317199 /nfs/dbraw/zinc/31/71/99/555317199.db2.gz LUZVEMQVZDHDJP-UHFFFAOYSA-N 0 0 584.585 5.984 50 5 KKBARN Cc1nn(-c2ccccc2)c2nc(Cc3ccc(C)cc3)nc(N3CCN(Cc4cccc([N+](=O)[O-])c4)CC3)c12 ZINC000103154997 555319479 /nfs/dbraw/zinc/31/94/79/555319479.db2.gz BJKNXKYJCFCDKK-UHFFFAOYSA-N 0 0 533.636 5.254 50 5 KKBARN CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000103176274 555327223 /nfs/dbraw/zinc/32/72/23/555327223.db2.gz ZAHANGGPPNOLPY-UHFFFAOYSA-N 0 0 552.846 6.139 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCc2ccccc2)c1 ZINC000103180432 555328970 /nfs/dbraw/zinc/32/89/70/555328970.db2.gz XDGQHJQBQGHWHF-UHFFFAOYSA-N 0 0 535.604 5.774 50 5 KKBARN Cc1ccc(C(=O)Nc2cccc(N3CCCN(Cc4cccc(OC(F)(F)F)c4)C3=O)c2)cc1[N+](=O)[O-] ZINC000103182801 555329681 /nfs/dbraw/zinc/32/96/81/555329681.db2.gz CFYLFHMPBBYVRS-UHFFFAOYSA-N 0 0 528.487 5.886 50 5 KKBARN Cc1ccccc1N1CCN(C(=O)C[C@@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccccc2)CC1 ZINC000103192908 555334130 /nfs/dbraw/zinc/33/41/30/555334130.db2.gz WCILHEGJKZZYDT-SSEXGKCCSA-N 0 0 558.682 6.777 50 5 KKBARN Cc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1[N+](=O)[O-] ZINC000103219410 555340842 /nfs/dbraw/zinc/34/08/42/555340842.db2.gz 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CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1-c1cc(C)ccc1C)CCC2 ZINC000150389938 571472190 /nfs/dbraw/zinc/47/21/90/571472190.db2.gz MSTBUQNNKRZKFP-UHFFFAOYSA-N 0 0 634.740 5.180 50 5 KKBARN CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C ZINC000150390174 571472426 /nfs/dbraw/zinc/47/24/26/571472426.db2.gz KUXQFJQXQXXTLC-UHFFFAOYSA-N 0 0 684.728 5.007 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1-c1ccc(OCC)cc1)CCCC2 ZINC000150390244 571472478 /nfs/dbraw/zinc/47/24/78/571472478.db2.gz ZYKZDHCYAVHHFF-UHFFFAOYSA-N 0 0 664.766 5.352 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1-c1cccc(C)c1C)CCC2 ZINC000150390236 571472512 /nfs/dbraw/zinc/47/25/12/571472512.db2.gz XLLQCYHVYSSLHL-UHFFFAOYSA-N 0 0 648.767 5.488 50 5 KKBARN O=C(COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000150390398 571472758 /nfs/dbraw/zinc/47/27/58/571472758.db2.gz SZHNRARFPYGVAR-FCDQGJHFSA-N 0 0 661.136 5.363 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3cccc(OC)c3)n1-c1ccc([N+](=O)[O-])cc1)CCCCC2 ZINC000150390951 571473228 /nfs/dbraw/zinc/47/32/28/571473228.db2.gz ZKSDSHBHLQVYEC-UHFFFAOYSA-N 0 0 664.766 5.352 50 5 KKBARN Cc1c(Cl)c(Br)cc2c(C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc(-c3ccccc3)nc12 ZINC000150391075 571473401 /nfs/dbraw/zinc/47/34/01/571473401.db2.gz BYWLUJLAMUSIBW-UHFFFAOYSA-N 0 0 631.866 8.366 50 5 KKBARN O=[N+]([O-])c1ccc(Nc2cc(Cl)ccc2OCCOc2ccc(Cl)cc2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000150391173 571473409 /nfs/dbraw/zinc/47/34/09/571473409.db2.gz HLVLSVYCOXHWRH-UHFFFAOYSA-N 0 0 645.368 7.571 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nnc(CNC(=O)c3ccc(OC)cc3)n1-c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000150391317 571473573 /nfs/dbraw/zinc/47/35/73/571473573.db2.gz OGPOFDZIMXSSGG-GOSISDBHSA-N 0 0 664.766 5.350 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1-c1ccc(OCC)cc1)CCC2 ZINC000150391445 571473732 /nfs/dbraw/zinc/47/37/32/571473732.db2.gz OMXHIAMAXKHPDH-GOSISDBHSA-N 0 0 664.766 5.350 50 5 KKBARN CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2CCc2ccccc2)c(C(=O)OCC)c1C ZINC000150392636 571474498 /nfs/dbraw/zinc/47/44/98/571474498.db2.gz WEAZQLBUEDQIKG-FQEVSTJZSA-N 0 0 694.792 5.202 50 5 KKBARN CC(C)[C@@H]1Cc2c(sc3c2c2nnc(SCC(=O)c4ccc(Br)cc4)n2c2ccc(SCC(=O)c4ccc(Br)cc4)n23)CO1 ZINC000150406200 571479714 /nfs/dbraw/zinc/47/97/14/571479714.db2.gz GUEQHSCKLMTQTB-VWLOTQADSA-N 0 0 770.594 8.769 50 5 KKBARN COc1cc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3[N+](=O)[O-])c([N+](=O)[O-])c2)cc(OC)c1OC ZINC000150407616 571480239 /nfs/dbraw/zinc/48/02/39/571480239.db2.gz FYWFQWVHCAQRGI-UHFFFAOYSA-N 0 0 676.635 5.650 50 5 KKBARN COc1ccccc1-n1c(CNC(=O)c2cccc([N+](=O)[O-])c2C)nnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(C)cc1 ZINC000150408885 571481228 /nfs/dbraw/zinc/48/12/28/571481228.db2.gz WYRODPJAZIXVGM-MUUNZHRXSA-N 0 0 681.800 6.262 50 5 KKBARN CC(C)(c1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Br)c1)c1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Br)c1 ZINC000150408843 571481235 /nfs/dbraw/zinc/48/12/35/571481235.db2.gz JNOJVBDGFRFQJB-UHFFFAOYSA-N 0 0 876.059 10.280 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccc(OC)c4)n3-c3ccc([N+](=O)[O-])cc3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000150409638 571481923 /nfs/dbraw/zinc/48/19/23/571481923.db2.gz LWQGRPDXMZQYJG-WJOKGBTCSA-N 0 0 695.733 5.732 50 5 KKBARN COc1cccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000150409642 571481966 /nfs/dbraw/zinc/48/19/66/571481966.db2.gz LWKHUMSFTITGIT-MHZLTWQESA-N 0 0 671.736 5.785 50 5 KKBARN O=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)CCCCC2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000150410033 571482314 /nfs/dbraw/zinc/48/23/14/571482314.db2.gz WIMHZLKYKUJISQ-UHFFFAOYSA-N 0 0 656.560 7.008 50 5 KKBARN O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccc(Br)c([N+](=O)[O-])c3)cc2)cc1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000150410055 571482422 /nfs/dbraw/zinc/48/24/22/571482422.db2.gz LIWBOXGSINUOOY-UHFFFAOYSA-N 0 0 706.277 6.299 50 5 KKBARN O=C(Oc1ccc2ccccc2c1Cc1c(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)ccc2ccccc21)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000150410115 571482506 /nfs/dbraw/zinc/48/25/06/571482506.db2.gz AEXAWAHATDZJJX-UHFFFAOYSA-N 0 0 756.359 9.364 50 5 KKBARN O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccc(Br)cc4)[C@H](c4ccc(Br)cc4)N23)c1 ZINC000150410320 571482750 /nfs/dbraw/zinc/48/27/50/571482750.db2.gz DLUAOEHXAQRIAP-HACONHBVSA-N 0 0 635.381 9.100 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccc([N+](=O)[O-])cc4)n3-c3ccccc3OC)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000150410987 571483382 /nfs/dbraw/zinc/48/33/82/571483382.db2.gz GDRGEDGISLNCKO-PMERELPUSA-N 0 0 695.733 5.732 50 5 KKBARN Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2cccc(C)c2C)cc1 ZINC000150411012 571483517 /nfs/dbraw/zinc/48/35/17/571483517.db2.gz SRDYOZQLXOLMBZ-GDLZYMKVSA-N 0 0 665.801 6.562 50 5 KKBARN CCOc1ccc(-n2c(CNC(=O)c3ccc([N+](=O)[O-])cc3)nnc2SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(C)cc2)cc1 ZINC000150411280 571483599 /nfs/dbraw/zinc/48/35/99/571483599.db2.gz BQSGWHVHCYARIJ-GDLZYMKVSA-N 0 0 681.800 6.344 50 5 KKBARN Clc1ccc(CSc2nnc3c4c5c(sc4n4c(SCc6ccc(Cl)c(Cl)c6)nnc4n23)CN(Cc2ccccc2)CC5)cc1Cl ZINC000150411352 571483819 /nfs/dbraw/zinc/48/38/19/571483819.db2.gz PGQNGHDHSMHAIL-UHFFFAOYSA-N 0 0 743.598 9.743 50 5 KKBARN Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2ccc(F)cc2)cc1 ZINC000150411497 571483859 /nfs/dbraw/zinc/48/38/59/571483859.db2.gz XEGRCDKUWMMGKJ-NDEPHWFRSA-N 0 0 669.764 6.393 50 5 KKBARN COc1ccccc1C(=O)NCc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000150411821 571484008 /nfs/dbraw/zinc/48/40/08/571484008.db2.gz HWURPVZCLYMFPN-AREMUKBSSA-N 0 0 671.736 5.785 50 5 KKBARN CC(C)(C)[C@H]1CCc2c(sc3c2c2nnc(SCC(=O)NC(c4ccccc4)c4ccccc4)n2c2nnc(SCC(=O)NC(c4ccccc4)c4ccccc4)n23)C1 ZINC000150412257 571484456 /nfs/dbraw/zinc/48/44/56/571484456.db2.gz YPNASJSTJDFGOE-XIFFEERXSA-N 0 0 837.113 9.134 50 5 KKBARN O=C(c1ccc(-c2[nH]c(-c3cccc([N+](=O)[O-])c3)nc2-c2ccccc2)cc1)c1ccc(-c2[nH]c(-c3cccc([N+](=O)[O-])c3)nc2-c2ccccc2)cc1 ZINC000150413117 571484503 /nfs/dbraw/zinc/48/45/03/571484503.db2.gz QFHCVCPNYLZCSF-UHFFFAOYSA-N 0 0 708.734 10.182 50 5 KKBARN O=C(C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1)c1ccccc1 ZINC000150416795 571486086 /nfs/dbraw/zinc/48/60/86/571486086.db2.gz SNCGARMUSVTZIT-UMSFTDKQSA-N 0 0 660.553 8.190 50 5 KKBARN COc1ccc(N2C(=O)C(Nc3ccc(Br)cc3)=C(Sc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)C2=O)cc1 ZINC000150418507 571486632 /nfs/dbraw/zinc/48/66/32/571486632.db2.gz NUMOKHYDEKMDFQ-UHFFFAOYSA-N 0 0 645.491 6.607 50 5 KKBARN O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cc2ccc(N3C(=O)C[C@H](Sc4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1 ZINC000150419468 571486929 /nfs/dbraw/zinc/48/69/29/571486929.db2.gz YDCUQVYLMJLGEG-ISILISOKSA-N 0 0 668.709 5.942 50 5 KKBARN COc1cc(F)ccc1S(=O)(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000150424197 571489016 /nfs/dbraw/zinc/48/90/16/571489016.db2.gz SVBNQIPXMQZOSI-UHFFFAOYSA-N 0 0 636.105 5.884 50 5 KKBARN COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)ccc5OCc5ccc([N+](=O)[O-])cc5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000150427162 571491381 /nfs/dbraw/zinc/49/13/81/571491381.db2.gz JBQAPADICHJJBM-UDHMSBBDSA-N 0 0 680.580 6.577 50 5 KKBARN COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cc(Br)ccc5OCc5ccc([N+](=O)[O-])cc5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000150427165 571491476 /nfs/dbraw/zinc/49/14/76/571491476.db2.gz JBQAPADICHJJBM-ZPMAPHDVSA-N 0 0 680.580 6.577 50 5 KKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(=O)/c(=C\c3ccccc3OCc3cccc([N+](=O)[O-])c3)sc2=N1 ZINC000150429588 571492847 /nfs/dbraw/zinc/49/28/47/571492847.db2.gz LFCVMBAPPVIDNR-OGMUYLFESA-N 0 0 637.117 6.015 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1C[C@@H](C)O[C@@H](C)C1)N(C)C(c1ccccc1F)=N2 ZINC000150430567 571493155 /nfs/dbraw/zinc/49/31/55/571493155.db2.gz QRHXIVUKFZQGFG-FQTXIKMNSA-N 0 0 666.492 7.112 50 5 KKBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1ccccc1 ZINC000150431767 571493719 /nfs/dbraw/zinc/49/37/19/571493719.db2.gz KSAYUIJZVIJZRM-SFHVURJKSA-N 0 0 631.633 5.907 50 5 KKBARN COc1ccc(-n2nc(C(=O)NCc3cccc(C(F)(F)F)c3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)cc1 ZINC000150431895 571493790 /nfs/dbraw/zinc/49/37/90/571493790.db2.gz LMBHFFRCZFFGJF-UHFFFAOYSA-N 0 0 645.616 5.279 50 5 KKBARN CC(C)[C@H]1Cc2c(sc3c2c2nnc(SCC(=O)c4ccc(Cl)cc4)n2c2nnc(SCC(=O)c4ccc(Cl)cc4)n23)CO1 ZINC000150432673 571494305 /nfs/dbraw/zinc/49/43/05/571494305.db2.gz QNCAPGAMLCSVSB-HSZRJFAPSA-N 0 0 683.668 7.341 50 5 KKBARN CCN(CC)c1cccc(Oc2cc(NC(=O)c3nn4c(nc(-c5cccs5)cc4C(F)(F)F)c3Cl)cc([N+](=O)[O-])c2)c1 ZINC000150438228 571496780 /nfs/dbraw/zinc/49/67/80/571496780.db2.gz RSXUZUKZXQTUHB-UHFFFAOYSA-N 0 0 631.036 7.929 50 5 KKBARN Cc1ccc([P@](/C=C2\N(C)c3ccccc3C2(C)C)(=NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)c(Br)c2)o1 ZINC000150439584 571497346 /nfs/dbraw/zinc/49/73/46/571497346.db2.gz UHIPSSRRVIPIFI-OJNUKUGJSA-N 0 0 735.391 8.500 50 5 KKBARN COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc(C)cc2N(C(=O)c2cccc([N+](=O)[O-])c2)C1(C)C ZINC000150442515 571499001 /nfs/dbraw/zinc/49/90/01/571499001.db2.gz DSKPZOQGSNTQNK-UHFFFAOYSA-N 0 0 712.780 5.134 50 5 KKBARN O=c1/c(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000150445440 571500405 /nfs/dbraw/zinc/50/04/05/571500405.db2.gz KSQULDNYTGSKQM-OKMHPQNISA-N 0 0 868.447 6.923 50 5 KKBARN COc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc([N+](=O)[O-])cc2)c1OC ZINC000150447413 571501314 /nfs/dbraw/zinc/50/13/14/571501314.db2.gz UJKDWLNEQCQPCK-HSZRJFAPSA-N 0 0 673.733 5.247 50 5 KKBARN O=C1[C@@H](N2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000150453478 571503587 /nfs/dbraw/zinc/50/35/87/571503587.db2.gz DUTOCUBHOHBWPB-SFTDATJTSA-N 0 0 629.623 6.343 50 5 KKBARN CCCC[C@@H](CC)Cn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000150456251 571504578 /nfs/dbraw/zinc/50/45/78/571504578.db2.gz XNURPPMMQTZCLV-OAQYLSRUSA-N 0 0 644.710 7.011 50 5 KKBARN O=C(Nc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1cccc(C(F)(F)F)c1 ZINC000150460071 571505902 /nfs/dbraw/zinc/50/59/02/571505902.db2.gz PCJPSTMMMTZMDL-BVAGGSTKSA-N 0 0 686.691 5.614 50 5 KKBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1cccc(C)c1C ZINC000150479674 571511693 /nfs/dbraw/zinc/51/16/93/571511693.db2.gz ZHKWFTUVPRAACR-IBGZPJMESA-N 0 0 659.687 6.524 50 5 KKBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1ccc(C)cc1 ZINC000150479663 571511712 /nfs/dbraw/zinc/51/17/12/571511712.db2.gz VYKSHHCIHVLBMQ-IBGZPJMESA-N 0 0 645.660 6.215 50 5 KKBARN O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000150479654 571511827 /nfs/dbraw/zinc/51/18/27/571511827.db2.gz OHAFTIWTFWEBAK-LRRPYFKBSA-N 0 0 650.113 6.133 50 5 KKBARN Cc1c2c(c(C)n1-c1ccc(C)cc1)[P@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N(c1ccccc1)N=C2 ZINC000150480640 571512140 /nfs/dbraw/zinc/51/21/40/571512140.db2.gz ADFFHNWMJNMECF-RWYGWLOXSA-N 0 0 633.487 7.248 50 5 KKBARN COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc(Br)c1OCc1ccccc1 ZINC000150481654 571512694 /nfs/dbraw/zinc/51/26/94/571512694.db2.gz JBOSKZTVUHWPBT-KOHOJCOXSA-N 0 0 680.580 6.577 50 5 KKBARN COc1ccc(C(=O)Nc2sc(-c3cc4c(nc5ccccn5c4=O)n(CCc4ccccc4)c3=N)nc2-c2ccc(C)cc2)cc1 ZINC000150483006 571513682 /nfs/dbraw/zinc/51/36/82/571513682.db2.gz GPOWPQDMZFCUPH-UHFFFAOYSA-N 0 0 638.753 6.731 50 5 KKBARN COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)c(OC)c1OC ZINC000150484649 571515166 /nfs/dbraw/zinc/51/51/66/571515166.db2.gz MUKQCYIARFOPRA-LAUBZIAYSA-N 0 0 682.711 5.454 50 5 KKBARN COc1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)C(=Cc4ccc([N+](=O)[O-])cc4)NC(=O)c4ccccc4)c3)C2=O)cc1Cl ZINC000150484869 571515448 /nfs/dbraw/zinc/51/54/48/571515448.db2.gz KFFAVHGWXZNRNG-YVBHXKDBSA-N 0 0 657.104 6.091 50 5 KKBARN O=C(Nc1cccc(S[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1 ZINC000150484995 571515568 /nfs/dbraw/zinc/51/55/68/571515568.db2.gz GLAWVWPCQHSZIA-DLJDGCESSA-N 0 0 636.642 5.157 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000150487311 571516613 /nfs/dbraw/zinc/51/66/13/571516613.db2.gz GZVATDIWKDMFSO-ZNRKBWGRSA-N 0 0 626.090 6.066 50 5 KKBARN COc1ccccc1S(=O)(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000150513269 571520011 /nfs/dbraw/zinc/52/00/11/571520011.db2.gz QCMHJPLFADPGGG-UHFFFAOYSA-N 0 0 651.667 6.110 50 5 KKBARN CC[C@]1(C)Cc2c(sc3c2c2nnc(SCC(=O)NC(c4ccccc4)c4ccccc4)n2c2nnc(SCC(=O)NC(c4ccccc4)c4ccccc4)n23)CO1 ZINC000150544134 571520620 /nfs/dbraw/zinc/52/06/20/571520620.db2.gz LFDUJAMHRYWXJB-USYZEHPZSA-N 0 0 825.058 8.224 50 5 KKBARN CC[C@@]1(C)Cc2c(sc3c2c2nnc(SCC(=O)NC(c4ccccc4)c4ccccc4)n2c2nnc(SCC(=O)NC(c4ccccc4)c4ccccc4)n23)CO1 ZINC000150544138 571520656 /nfs/dbraw/zinc/52/06/56/571520656.db2.gz LFDUJAMHRYWXJB-SJARJILFSA-N 0 0 825.058 8.224 50 5 KKBARN CC1=CC(C)(C)N(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)c2cc([C@]3(C)CC(C)(C)N(C(=O)/C=C\c4ccc([N+](=O)[O-])cc4)c4ccccc43)ccc21 ZINC000150552453 571520787 /nfs/dbraw/zinc/52/07/87/571520787.db2.gz HASRDAZXPOIOEE-SHHLQBALSA-N 0 0 696.804 9.280 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc3ccccc3nc2-c2ccc(Oc3ccc(-c4nc5ccccc5nc4-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000150574902 571521472 /nfs/dbraw/zinc/52/14/72/571521472.db2.gz FVYOXNLTMRBYAK-UHFFFAOYSA-N 0 0 668.669 9.850 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(Br)c1OCc1ccc(Br)cc1 ZINC000150581591 571521744 /nfs/dbraw/zinc/52/17/44/571521744.db2.gz OTTPINQHVAVVDV-UUYOSTAYSA-N 0 0 634.302 6.944 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(I)c1OCc1ccccc1Cl ZINC000150646121 571524992 /nfs/dbraw/zinc/52/49/92/571524992.db2.gz JGJINNUUOVZJFC-UUYOSTAYSA-N 0 0 636.851 6.677 50 5 KKBARN O=C(c1ccccc1)N1c2ccccc2N2C(=O)C(c3ccccc3)=C(c3ccccc3)O[C@@]2(c2cccc([N+](=O)[O-])c2)C[C@H]1c1ccccc1 ZINC000158884607 571529922 /nfs/dbraw/zinc/52/99/22/571529922.db2.gz LOWPSQPTPHBSTO-PWPASLGISA-N 0 0 669.737 9.171 50 5 KKBARN COc1cc(C(=O)Nc2cc3nc4ccccc4nc3cc2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000196425592 571564085 /nfs/dbraw/zinc/56/40/85/571564085.db2.gz WCFYEYNKFZVHAJ-UHFFFAOYSA-N 0 0 598.612 5.339 50 5 KKBARN CC(C)Oc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc2nc3ccccc3nc2cc1NC(=O)c1cc([N+](=O)[O-])ccc1OC(C)C ZINC000196425548 571564103 /nfs/dbraw/zinc/56/41/03/571564103.db2.gz HZVNKURCXUXDGT-UHFFFAOYSA-N 0 0 624.610 6.678 50 5 KKBARN COc1ccc(Nc2nc(/C=C\c3ccc(Br)cc3)c([N+](=O)[O-])c(Nc3ccc(OC)cc3)n2)cc1 ZINC000210992987 571575992 /nfs/dbraw/zinc/57/59/92/571575992.db2.gz KPDXYJCZODKOFB-BNCCVWRVSA-N 0 0 548.397 6.822 50 5 KKBARN COc1ccc(OCC(=O)N(C)CCc2cc(OC)c(OC)c3c2ccc2cc(OC)c(OC)cc23)cc1 ZINC000263585156 572116925 /nfs/dbraw/zinc/11/69/25/572116925.db2.gz FQVKBNMLMABKJS-UHFFFAOYSA-N 0 0 519.594 5.116 50 5 KKBARN COc1ccc(C2(CNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 ZINC000263621864 572132536 /nfs/dbraw/zinc/13/25/36/572132536.db2.gz JOKVJNCYOSFDGC-LJAQVGFWSA-N 0 0 569.662 5.836 50 5 in-vitro KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4cc(Cl)ccc4Cl)o3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000227082071 572149916 /nfs/dbraw/zinc/14/99/16/572149916.db2.gz UZEJOLNVKPMBNZ-CCDWMCETSA-N 0 0 550.354 6.213 50 5 KKBARN Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C(=O)C3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@H](C)C[C@@H]43)C2=O)cc1 ZINC000227081435 572149947 /nfs/dbraw/zinc/14/99/47/572149947.db2.gz ZHMPSVRXUUTODJ-KDYSTLNUSA-N 0 0 538.604 5.559 50 5 KKBARN O=C(c1ccccc1F)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229590649 572154376 /nfs/dbraw/zinc/15/43/76/572154376.db2.gz QBNRBOVWXWPHPX-CILKRHGOSA-N 0 0 559.553 5.590 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229597780 572155120 /nfs/dbraw/zinc/15/51/20/572155120.db2.gz JOLGNNANNAVUIK-CILKRHGOSA-N 0 0 586.560 5.359 50 5 KKBARN O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229615361 572157052 /nfs/dbraw/zinc/15/70/52/572157052.db2.gz YYPROOUPLMEMIX-GYPIRZFJSA-N 0 0 559.553 5.716 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229616995 572157064 /nfs/dbraw/zinc/15/70/64/572157064.db2.gz CZIWASWPOFICDG-GYPIRZFJSA-N 0 0 576.008 6.230 50 5 KKBARN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000229856994 572160924 /nfs/dbraw/zinc/16/09/24/572160924.db2.gz LMAQIYCMSJFVFQ-OJTHMWKKSA-N 0 0 543.579 5.037 50 5 KKBARN O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229862057 572161961 /nfs/dbraw/zinc/16/19/61/572161961.db2.gz SUUWPAJIUSSOMG-CILKRHGOSA-N 0 0 576.008 6.104 50 5 KKBARN CCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229873344 572163983 /nfs/dbraw/zinc/16/39/83/572163983.db2.gz ICZJZIATRJSWEA-VIJPYWPYSA-N 0 0 611.698 7.184 50 5 KKBARN C[C@]1(OC(=O)c2ccc([N+](=O)[O-])cc2)CO[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000229892006 572165671 /nfs/dbraw/zinc/16/56/71/572165671.db2.gz MUIYIOFPLUSVHU-PMDMPGTFSA-N 0 0 604.656 6.596 50 5 KKBARN Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)c2ccc(Cl)cc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000229910768 572168444 /nfs/dbraw/zinc/16/84/44/572168444.db2.gz QHKWHOQKDBIHLI-YUAOJYLXSA-N 0 0 590.035 6.413 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@@]21C(=O)Nc2ccccc21 ZINC000229930940 572170916 /nfs/dbraw/zinc/17/09/16/572170916.db2.gz CELMTJHKWOYMKC-DCMQHHMNSA-N 0 0 600.587 5.749 50 5 KKBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000229938527 572171837 /nfs/dbraw/zinc/17/18/37/572171837.db2.gz BSYIHBQFXRTASG-ZGIBFIJWSA-N 0 0 579.565 5.182 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccccc1Cl)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@@]21C(=O)Nc2ccccc21 ZINC000229945731 572172370 /nfs/dbraw/zinc/17/23/70/572172370.db2.gz PWVRXKYEONVPMP-DCMQHHMNSA-N 0 0 590.035 6.494 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1cccs1)[C@@]21C(=O)Nc2ccccc21 ZINC000229948361 572173108 /nfs/dbraw/zinc/17/31/08/572173108.db2.gz KUEKYYDBCBGJPW-OAJQQGRKSA-N 0 0 561.619 5.903 50 5 KKBARN O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C(c3ccc4ccccc4n3)[C@@H]12 ZINC000239165333 572191088 /nfs/dbraw/zinc/19/10/88/572191088.db2.gz NYXWOKXMYHHPEP-XERMPXOXSA-N 0 0 599.690 8.910 50 5 KKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000239321934 572193584 /nfs/dbraw/zinc/19/35/84/572193584.db2.gz IXXFCMNQJWZOJB-RDPSFJRHSA-N 0 0 500.338 6.161 50 5 KKBARN O=[N+]([O-])c1ccc([C@@H]2O[C@H]3C(c4ccc(Br)cc4)=Nc4ccccc4N3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000245246410 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O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000103085044 1071333619 /nfs/dbraw/zinc/33/36/19/1071333619.db2.gz QLYCGAXQOWEJRP-QINSGFPZSA-N 0 0 556.574 6.327 50 5 KKBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)c1=NC(=O)C(C)(C)Oc1ccc(Cl)cc1 ZINC000002722753 1071342210 /nfs/dbraw/zinc/34/22/10/1071342210.db2.gz QYFBEKKPEXAAJA-UHFFFAOYSA-N 0 0 563.054 5.269 50 5 KKBARN O=C(c1cccc(Cl)c1)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000096401690 1072834747 /nfs/dbraw/zinc/83/47/47/1072834747.db2.gz KOSDZVKENJHQKY-SLENMQGLSA-N 0 0 516.941 6.593 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1c2ccccc2nc2c1C[C@@H](C(C)(C)C)C/C2=C\c1cccs1 ZINC000097979636 1072837809 /nfs/dbraw/zinc/83/78/09/1072837809.db2.gz XFUTULXEMAAZEY-CMXCMLBUSA-N 0 0 599.709 7.546 50 5 KKBARN Cc1cc(NC(=O)COC(=O)c2c3ccccc3nc3c2C[C@H](C(C)(C)C)C/C3=C\c2cccs2)c([N+](=O)[O-])cc1C ZINC000097979676 1072837841 /nfs/dbraw/zinc/83/78/41/1072837841.db2.gz LZPANSKBHSXCDT-QEQIRTOISA-N 0 0 583.710 7.766 50 5 KKBARN O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097983912 1072839748 /nfs/dbraw/zinc/83/97/48/1072839748.db2.gz WRWDXTPZIZYFOL-YNXMOZLXSA-N 0 0 672.119 7.394 50 5 KKBARN O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1[N+](=O)[O-])C1(Br)c3ccccc3C2(Br)c2ccccc21 ZINC000068581533 1072901484 /nfs/dbraw/zinc/90/14/84/1072901484.db2.gz MLEVAKZBXQNXQZ-CSKPTYFESA-N 0 0 554.194 5.005 50 5 KKBARN CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(OC)cc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000408720560 1072915095 /nfs/dbraw/zinc/91/50/95/1072915095.db2.gz UMPPQJPQBVNXRY-QKENHZOPSA-N 0 0 522.557 5.319 50 5 KKBARN O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000000651626 551512843 /nfs/dbraw/zinc/51/28/43/551512843.db2.gz ZIKVRKIDXAXNQV-UHFFFAOYSA-N 0 0 504.296 6.678 50 5 KKBARN O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1cccc(-c2nc3ccccc3c(=O)o2)c1 ZINC000000712263 551533385 /nfs/dbraw/zinc/53/33/85/551533385.db2.gz PBRFUCZRKIDULF-UHFFFAOYSA-N 0 0 505.442 5.356 50 5 KKBARN Cc1ccc(N(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)C(c2ccccc2)c2ccccc2)cc1 ZINC000000725050 551538047 /nfs/dbraw/zinc/53/80/47/551538047.db2.gz LHVSFUGDPXCFHQ-UHFFFAOYSA-N 0 0 505.530 5.322 50 5 KKBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl ZINC000000808516 551543344 /nfs/dbraw/zinc/54/33/44/551543344.db2.gz LKYWXRQFOKJHIB-UHFFFAOYSA-N 0 0 510.753 5.064 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 ZINC000000827109 551545483 /nfs/dbraw/zinc/54/54/83/551545483.db2.gz FCBQGVBKRFFDTE-UHFFFAOYSA-N 0 0 527.390 6.100 50 5 KKBARN O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCS[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000855077 551550185 /nfs/dbraw/zinc/55/01/85/551550185.db2.gz WRSRNVXXLCMEAG-SFHVURJKSA-N 0 0 540.189 5.114 50 5 KKBARN COc1cc(NC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000000865954 551552752 /nfs/dbraw/zinc/55/27/52/551552752.db2.gz VAEHUMATXQHLNB-JSGCOSHPSA-N 0 0 501.874 5.427 50 5 KKBARN COc1cc(NC(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000000865842 551552762 /nfs/dbraw/zinc/55/27/62/551552762.db2.gz HKOQTQRDGUVOND-JSGCOSHPSA-N 0 0 546.325 5.537 50 5 KKBARN O=C(Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1)c1cccc([N+](=O)[O-])c1 ZINC000000990666 551593780 /nfs/dbraw/zinc/59/37/80/551593780.db2.gz QXCDUSSKTXRFRJ-PAIGMYNKSA-N 0 0 516.509 5.211 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)F ZINC000001005637 551595929 /nfs/dbraw/zinc/59/59/29/551595929.db2.gz TZAWLZKPHRWXDB-PKTZIBPZSA-N 0 0 505.481 6.199 50 5 KKBARN O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1CCc1ccccc1 ZINC000001120400 551613026 /nfs/dbraw/zinc/61/30/26/551613026.db2.gz JARYMZOWAZPVFG-JOCHJYFZSA-N 0 0 505.324 5.252 50 5 KKBARN COc1cccc(NC(=O)CSc2nnc3c4sc5nc(CC(C)C)c6c(c5c4ncn23)CCCC6)c1 ZINC000001302708 551638541 /nfs/dbraw/zinc/63/85/41/551638541.db2.gz ZPTMIPUVZZTZLV-UHFFFAOYSA-N 0 0 532.695 5.704 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F ZINC000001307667 551639344 /nfs/dbraw/zinc/63/93/44/551639344.db2.gz KFXBECWPPMHJFR-PKOBYXMFSA-N 0 0 563.945 7.211 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F ZINC000001307714 551639411 /nfs/dbraw/zinc/63/94/11/551639411.db2.gz YAVFPELZYVJJBL-LADGPHEKSA-N 0 0 553.497 6.578 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](c3cccs3)N4)cc([N+](=O)[O-])c2)c1 ZINC000001309758 551639594 /nfs/dbraw/zinc/63/95/94/551639594.db2.gz IUUDJLOPKKTQAY-PXDATVDWSA-N 0 0 585.608 7.990 50 5 KKBARN CCOc1ccc(-c2[nH]nc3c2[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404711 551661588 /nfs/dbraw/zinc/66/15/88/551661588.db2.gz VDMLERAVLXWDAE-XMMPIXPASA-N 0 0 519.355 5.896 50 5 KKBARN CCOc1ccc2nc(Sc3nc(Nc4ccc(C)cc4)nc(Nc4cccc([N+](=O)[O-])c4)n3)sc2c1 ZINC000001742490 551691744 /nfs/dbraw/zinc/69/17/44/551691744.db2.gz LJQSQXFBPQQPTE-UHFFFAOYSA-N 0 0 531.623 6.735 50 5 KKBARN O=C(c1cc(Cl)ccc1[N+](=O)[O-])N(CCCCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1F ZINC000001772163 551696693 /nfs/dbraw/zinc/69/66/93/551696693.db2.gz UHODTEOLRKWNPX-UHFFFAOYSA-N 0 0 513.884 5.250 50 5 KKBARN Cc1cc(Oc2coc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4Cl)ccc3c2=O)cc(C)c1Cl ZINC000001775228 551697263 /nfs/dbraw/zinc/69/72/63/551697263.db2.gz BJTJGQJGUAAIHU-UHFFFAOYSA-N 0 0 500.290 6.636 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F ZINC000001787095 551700885 /nfs/dbraw/zinc/70/08/85/551700885.db2.gz YALSAMYVVLKJRV-SFTDATJTSA-N 0 0 575.906 7.289 50 5 KKBARN O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000001807403 551704850 /nfs/dbraw/zinc/70/48/50/551704850.db2.gz FRFHDLWHNBJFLB-UHFFFAOYSA-N 0 0 516.687 6.129 50 5 KKBARN COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccccc5)cc([N+](=O)[O-])c4)c(Cl)c3N2)cc1 ZINC000001818948 551708460 /nfs/dbraw/zinc/70/84/60/551708460.db2.gz SEDJFKVBFJEBFV-VXKWHMMOSA-N 0 0 587.942 7.158 50 5 KKBARN Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2ccc3c(c2)oc(C)c(-c2ccc([N+](=O)[O-])cc2)c3=O)cc1 ZINC000001838152 551713074 /nfs/dbraw/zinc/71/30/74/551713074.db2.gz GDEBHZNIZFOBMN-UHFFFAOYSA-N 0 0 564.616 5.429 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3N=C(Nc3cccc(C(F)(F)F)c3)C1=N2 ZINC000001839799 551713807 /nfs/dbraw/zinc/71/38/07/551713807.db2.gz NXFSIZSYBIIPBH-NDEPHWFRSA-N 0 0 593.569 7.903 50 5 KKBARN COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000001847544 551714912 /nfs/dbraw/zinc/71/49/12/551714912.db2.gz JJLJUXQIWBDWOB-GDLZYMKVSA-N 0 0 590.043 7.546 50 5 KKBARN CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc([N+](=O)[O-])cc2)COC(C)(C)C4)cc1 ZINC000001848877 551715157 /nfs/dbraw/zinc/71/51/57/551715157.db2.gz PLPIHYCYJPPLLI-UHFFFAOYSA-N 0 0 523.636 5.898 50 5 KKBARN COc1ccc(OC)c(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000001859117 551716663 /nfs/dbraw/zinc/71/66/63/551716663.db2.gz RACGIVBNIYXLHM-SSEXGKCCSA-N 0 0 585.624 6.901 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3ccc(C)cc3C)C1=N2 ZINC000001874138 551720728 /nfs/dbraw/zinc/72/07/28/551720728.db2.gz BDDQCWPLLWNVNF-SSEXGKCCSA-N 0 0 553.626 7.501 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3cc(C)cc(C)c3)C1=N2 ZINC000001899053 551729796 /nfs/dbraw/zinc/72/97/96/551729796.db2.gz UXJMFXFSDAMQNG-PMERELPUSA-N 0 0 553.626 7.501 50 5 KKBARN CCOC(=O)c1c2c(sc1-n1c(C)nc3c(c4nc5ccccc5nc4n3-c3ccc(OCC)cc3)c1=O)CCCC2 ZINC000001899725 551730235 /nfs/dbraw/zinc/73/02/35/551730235.db2.gz OGPFYIVFOXOQCA-UHFFFAOYSA-N 0 0 579.682 6.097 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3N=C(Nc3ccc(C)c(Cl)c3)C1=N2 ZINC000001899608 551730254 /nfs/dbraw/zinc/73/02/54/551730254.db2.gz RREKIBMUJDJOLT-LJAQVGFWSA-N 0 0 574.044 7.846 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC)c(Br)c4)[C@@H]3C2=O)cc1 ZINC000001900484 551730633 /nfs/dbraw/zinc/73/06/33/551730633.db2.gz PWBZMRUOQXZBRM-CCDWMCETSA-N 0 0 582.407 5.206 50 5 KKBARN CCCc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3)C[C@@H]2C)cc1 ZINC000001902064 551731522 /nfs/dbraw/zinc/73/15/22/551731522.db2.gz MFBUCWOJBYTUJZ-GTYOFVGBSA-N 0 0 533.628 7.374 50 5 KKBARN Brc1ccc(/C=C/c2cc(-c3ccc(Br)cc3)nc3ccc4ccccc4c23)cc1 ZINC000002030026 551736816 /nfs/dbraw/zinc/73/68/16/551736816.db2.gz ODLJFLVWZAFYBH-VMPITWQZSA-N 0 0 515.248 8.750 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000002059490 551741291 /nfs/dbraw/zinc/74/12/91/551741291.db2.gz 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517.591 5.407 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000002186316 551787436 /nfs/dbraw/zinc/78/74/36/551787436.db2.gz NJIYOIZMWBAETB-HVDVVURSSA-N 0 0 546.692 6.228 50 5 KKBARN COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc6c(c5)CCC6)cc([N+](=O)[O-])c4)cc3n2)cc1 ZINC000002192875 551791345 /nfs/dbraw/zinc/79/13/45/551791345.db2.gz OSMNHLOHGSRGKG-UHFFFAOYSA-N 0 0 589.530 6.865 50 5 KKBARN CCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccc(Cl)cc2)c3=O)cc1 ZINC000002202106 551792894 /nfs/dbraw/zinc/79/28/94/551792894.db2.gz PFCARPOEWUWQAT-UHFFFAOYSA-N 0 0 509.953 5.162 50 5 KKBARN CCn1c2ccccc2c2cc(-n3c(-c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)nc4nc5ccccc5nc43)ccc21 ZINC000002245961 551799698 /nfs/dbraw/zinc/79/96/98/551799698.db2.gz UYXRAPNXEAQLCE-UHFFFAOYSA-N 0 0 529.516 6.580 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccc(Cl)cc1 ZINC000002246051 551799701 /nfs/dbraw/zinc/79/97/01/551799701.db2.gz GDHHRTFYPWDOFF-UHFFFAOYSA-N 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KKBARN Cc1ccc(-c2nc3ccc(Br)cc3c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2C)cc1 ZINC000002318734 552093279 /nfs/dbraw/zinc/09/32/79/552093279.db2.gz ZJLFEIPTQGWUAR-UHFFFAOYSA-N 0 0 519.351 6.229 50 5 KKBARN O=C(c1ccco1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000002327880 552095649 /nfs/dbraw/zinc/09/56/49/552095649.db2.gz WCAMSUCLLGQXNT-ALBQUZEBSA-N 0 0 531.524 5.044 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c(=O)n1C1CCCCC1 ZINC000002415984 552114910 /nfs/dbraw/zinc/11/49/10/552114910.db2.gz HDOGRDGAUZEBEY-UHFFFAOYSA-N 0 0 502.416 6.114 50 5 KKBARN Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3o2)cc1C ZINC000002442223 552119668 /nfs/dbraw/zinc/11/96/68/552119668.db2.gz BWDRDOSNSZEOJJ-UHFFFAOYSA-N 0 0 512.547 6.407 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000002565183 552130007 /nfs/dbraw/zinc/13/00/07/552130007.db2.gz XDABOQGHIZSMEM-UHFFFAOYSA-N 0 0 544.446 5.964 50 5 KKBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002631451 552140043 /nfs/dbraw/zinc/14/00/43/552140043.db2.gz DADWEYCXEZGXEX-UHFFFAOYSA-N 0 0 513.889 6.096 50 5 KKBARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nc(SCc3ccccc3Cl)nc2N1 ZINC000002719040 552163624 /nfs/dbraw/zinc/16/36/24/552163624.db2.gz VQZYMJOHQOOLAF-JOCHJYFZSA-N 0 0 534.001 5.455 50 5 KKBARN Cc1c(-c2ccc(Br)cc2)nn(Cn2ccc([N+](=O)[O-])n2)c1-c1ccc(Br)cc1 ZINC000002733370 552169007 /nfs/dbraw/zinc/16/90/07/552169007.db2.gz NCZXVDRXPLNBIQ-UHFFFAOYSA-N 0 0 517.181 5.661 50 5 KKBARN Cc1nn(Cc2cccc(C(=O)Nc3cc(Oc4ccc(Cl)cc4)cc([N+](=O)[O-])c3)c2)c(C)c1[N+](=O)[O-] ZINC000002735544 552169811 /nfs/dbraw/zinc/16/98/11/552169811.db2.gz GYQQVUDMTFFSAE-UHFFFAOYSA-N 0 0 521.917 6.063 50 5 KKBARN Cc1ccc(OCc2ccc(C(=O)Nc3cc(Oc4ccc(Cl)c(C)c4)cc([N+](=O)[O-])c3)cc2)cc1C ZINC000002752116 552176178 /nfs/dbraw/zinc/17/61/78/552176178.db2.gz USPQBURYNQRAIE-UHFFFAOYSA-N 0 0 516.981 7.797 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3cnn4c3N[C@@H](c3cccs3)C[C@@H]4C(F)(F)F)cc([N+](=O)[O-])c2)c1 ZINC000002754870 552177372 /nfs/dbraw/zinc/17/73/72/552177372.db2.gz ULWAOZOHXJLMQM-RCZVLFRGSA-N 0 0 585.608 7.990 50 5 KKBARN CCOC(=O)c1c(C)c(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)sc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000002757707 552179280 /nfs/dbraw/zinc/17/92/80/552179280.db2.gz DGRLRRDJSUQJDS-UHFFFAOYSA-N 0 0 569.945 6.627 50 5 KKBARN Cc1ccc(Sc2cc(Oc3ccc(C(=O)Nc4ccc(F)c(Cl)c4)cc3)cc([N+](=O)[O-])c2)cc1 ZINC000002766218 552183492 /nfs/dbraw/zinc/18/34/92/552183492.db2.gz YLOFIZKYZNQMIK-UHFFFAOYSA-N 0 0 508.958 7.892 50 5 KKBARN Cc1c([N+](=O)[O-])cc(C(=O)Nc2cc(C(F)(F)F)c(Br)cc2Br)cc1[N+](=O)[O-] ZINC000002771232 552184206 /nfs/dbraw/zinc/18/42/06/552184206.db2.gz SDZWAUAAAOENKG-UHFFFAOYSA-N 0 0 527.047 5.608 50 5 KKBARN O=C(COC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1ccc(OCc2ccccc2)cc1 ZINC000002772680 552185466 /nfs/dbraw/zinc/18/54/66/552185466.db2.gz BSARFWGXIBIUPM-UHFFFAOYSA-N 0 0 551.473 7.025 50 5 KKBARN CC(C)(C)[C@H]1CCc2c(sc3ncn4nc(-c5ccc(COc6ccc([N+](=O)[O-])cc6)o5)nc4c23)C1 ZINC000002798037 552192918 /nfs/dbraw/zinc/19/29/18/552192918.db2.gz UTNIBPAQUWHNBG-HNNXBMFYSA-N 0 0 503.584 6.237 50 5 KKBARN CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6nc(C)c([N+](=O)[O-])c6C)o5)nc4c23)C1 ZINC000002799526 552193889 /nfs/dbraw/zinc/19/38/89/552193889.db2.gz KSAOMVLUQIUFFP-MRXNPFEDSA-N 0 0 519.631 5.910 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 ZINC000002807274 552196395 /nfs/dbraw/zinc/19/63/95/552196395.db2.gz MVCSSDJEQHUZQO-UHFFFAOYSA-N 0 0 520.427 5.763 50 5 KKBARN O=c1oc2ccc3ccccc3c2cc1-c1csc(-c2cc3cc(Br)ccc3oc2=O)n1 ZINC000002826255 552197226 /nfs/dbraw/zinc/19/72/26/552197226.db2.gz FFWSQVJDXHODKL-UHFFFAOYSA-N 0 0 502.345 6.606 50 5 KKBARN Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 ZINC000002851244 552200970 /nfs/dbraw/zinc/20/09/70/552200970.db2.gz XZBOWGCEAMBYJY-UHFFFAOYSA-N 0 0 515.591 5.859 50 5 KKBARN Cc1cc(C)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Sc4ccc([N+](=O)[O-])cc4)cc2)C3=O)c(C)c1 ZINC000002869617 552206365 /nfs/dbraw/zinc/20/63/65/552206365.db2.gz OIRUUELYHWJFCN-UHFFFAOYSA-N 0 0 537.597 6.724 50 5 KKBARN COc1cc2c3c(-c4ccccc4)nn(-c4ccccc4)c3nc(-c3ccccc3[N+](=O)[O-])c2cc1OC ZINC000002869779 552206379 /nfs/dbraw/zinc/20/63/79/552206379.db2.gz PREHJVNMCWTZPK-UHFFFAOYSA-N 0 0 502.530 6.833 50 5 KKBARN O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)Nc1ccc2nc(SCC(=O)Nc3ccccc3F)sc2c1 ZINC000002899806 552212408 /nfs/dbraw/zinc/21/24/08/552212408.db2.gz RRPWMXKTJHPBDW-UHFFFAOYSA-N 0 0 585.689 6.415 50 5 KKBARN Cc1ccc(-c2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000002915086 552216357 /nfs/dbraw/zinc/21/63/57/552216357.db2.gz UEPGRMYYHPVCBJ-UHFFFAOYSA-N 0 0 519.626 7.773 50 5 KKBARN O=C(NC(NC(=O)C(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1)C(c1ccccc1)c1ccccc1 ZINC000002952891 552229965 /nfs/dbraw/zinc/22/99/65/552229965.db2.gz HLQUTEORYNRWKT-UHFFFAOYSA-N 0 0 555.634 6.490 50 5 KKBARN O=c1oc2ccc3ccccc3c2cc1-c1nnc(Nc2ccc(Oc3ccc(Cl)c4ccccc34)c(Cl)c2)s1 ZINC000002956098 552230830 /nfs/dbraw/zinc/23/08/30/552230830.db2.gz IGDBRMZKVGBXOB-UHFFFAOYSA-N 0 0 582.468 9.461 50 5 KKBARN Cc1ccccc1Nc1sc(C(=O)c2ccc([N+](=O)[O-])cc2)c(N)c1C(=O)NCc1ccc(Cl)cc1 ZINC000002962324 552234399 /nfs/dbraw/zinc/23/43/99/552234399.db2.gz AWZIGBKEIMGKKN-UHFFFAOYSA-N 0 0 520.998 6.105 50 5 KKBARN O=C(NCc1nnc(SCc2cccc(C(F)(F)F)c2)n1-c1ccc([N+](=O)[O-])cc1)c1c(F)cccc1Cl ZINC000002965834 552236083 /nfs/dbraw/zinc/23/60/83/552236083.db2.gz XFPFUADYDVZXII-UHFFFAOYSA-N 0 0 565.936 6.209 50 5 KKBARN Cc1c(C(=O)Nc2cc(Oc3cccc(C)c3)cc([N+](=O)[O-])c2)c(-c2ccccc2)nn1-c1ccccc1 ZINC000002995991 552251505 /nfs/dbraw/zinc/25/15/05/552251505.db2.gz AJSPVGWXUDKPKU-UHFFFAOYSA-N 0 0 504.546 7.109 50 5 KKBARN CCN(CC)c1cccc(Oc2cc(NC(=O)c3c(C)n(-c4ccccc4)nc3-c3ccccc3)cc([N+](=O)[O-])c2)c1 ZINC000002996030 552251535 /nfs/dbraw/zinc/25/15/35/552251535.db2.gz BJCCSTVTBVMTGK-UHFFFAOYSA-N 0 0 561.642 7.647 50 5 KKBARN COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000003006590 552253364 /nfs/dbraw/zinc/25/33/64/552253364.db2.gz ZRVZCCQOROHERS-HSZRJFAPSA-N 0 0 512.946 5.093 50 5 KKBARN CCOC(=O)c1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1 ZINC000003006784 552253862 /nfs/dbraw/zinc/25/38/62/552253862.db2.gz JIIJAZLAJGXMHQ-XMMPIXPASA-N 0 0 554.983 5.261 50 5 KKBARN COc1cc2c(cc1OC)[C@H](COc1cccc(C(F)(F)F)c1)N(C(=O)c1ccccc1[N+](=O)[O-])CC2 ZINC000003006812 552254032 /nfs/dbraw/zinc/25/40/32/552254032.db2.gz MKXQYBWAQWKLMC-QFIPXVFZSA-N 0 0 516.472 5.449 50 5 KKBARN CCOC(=O)c1sc2nc(SCc3cccc([N+](=O)[O-])c3)n(Cc3ccccc3OC)c(=O)c2c1C ZINC000003010714 552257136 /nfs/dbraw/zinc/25/71/36/552257136.db2.gz OLALUMWDBAHOBP-UHFFFAOYSA-N 0 0 525.608 5.201 50 5 KKBARN CCOC(=O)c1ccc(CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003028494 552267693 /nfs/dbraw/zinc/26/76/93/552267693.db2.gz XIITUOQGJDPXMC-UHFFFAOYSA-N 0 0 523.394 5.469 50 5 KKBARN CCc1ccc(-n2c3nc(SCc4cccc([N+](=O)[O-])c4)n(-c4ccc(C)cc4)c(=O)c3sc2=S)cc1 ZINC000003034819 552270629 /nfs/dbraw/zinc/27/06/29/552270629.db2.gz KTYOUSXQPOCOCT-UHFFFAOYSA-N 0 0 546.699 7.039 50 5 KKBARN O=C(Nc1ccc(-c2cc(-c3ccccc3)c3c(ccc4ccccc43)n2)cc1)c1cccc(Br)c1 ZINC000003085684 552286034 /nfs/dbraw/zinc/28/60/34/552286034.db2.gz BMAHEPUTDMLJBF-UHFFFAOYSA-N 0 0 529.437 8.737 50 5 KKBARN CC(C)(C)c1ccc(-c2nnc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n2-c2cccc(C(F)(F)F)c2)cc1 ZINC000003119851 552290787 /nfs/dbraw/zinc/29/07/87/552290787.db2.gz PQIWHMBGNCHQBA-UHFFFAOYSA-N 0 0 566.527 8.329 50 5 KKBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl ZINC000003134748 552293061 /nfs/dbraw/zinc/29/30/61/552293061.db2.gz WLAFYBPNVFSZLL-UHFFFAOYSA-N 0 0 552.270 6.422 50 5 KKBARN Cc1cc(-c2nnc(CSc3nnc(NC(=O)c4ccc(F)c(Cl)c4)s3)o2)ccc1[N+](=O)[O-] ZINC000003138578 552293991 /nfs/dbraw/zinc/29/39/91/552293991.db2.gz MLIRGBBSVKBQNE-UHFFFAOYSA-N 0 0 506.928 5.142 50 5 KKBARN O=C(N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 ZINC000003138900 552294192 /nfs/dbraw/zinc/29/41/92/552294192.db2.gz SGBFDNVYDSFQLE-OAQYLSRUSA-N 0 0 537.856 5.526 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 ZINC000003139682 552294537 /nfs/dbraw/zinc/29/45/37/552294537.db2.gz YBGQJBJQACBTFX-UHFFFAOYSA-N 0 0 599.323 6.525 50 5 KKBARN O=C1c2cc3ccccc3c(-c3ccccc3)c2C(=O)N1c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000003142781 552295045 /nfs/dbraw/zinc/29/50/45/552295045.db2.gz QDOVHDZZWATVJU-UHFFFAOYSA-N 0 0 502.551 7.367 50 5 KKBARN O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3o2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000003143333 552295911 /nfs/dbraw/zinc/29/59/11/552295911.db2.gz ACZQBUISXCTDTR-UHFFFAOYSA-N 0 0 523.461 5.816 50 5 KKBARN O=C(Nc1cc(Cl)ccc1O)c1ccc(Oc2cc(Oc3cccc(Cl)c3)cc([N+](=O)[O-])c2)cc1 ZINC000003146087 552297182 /nfs/dbraw/zinc/29/71/82/552297182.db2.gz CIDKBOSTOIVWGH-UHFFFAOYSA-N 0 0 511.317 7.444 50 5 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637.110 6.661 50 5 KKBARN O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000004109839 552438147 /nfs/dbraw/zinc/43/81/47/552438147.db2.gz DYIMIOLDUQEXEF-UHFFFAOYSA-N 0 0 504.490 5.601 50 5 KKBARN O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1cccc(-c2nc3cc4ccccc4cc3[nH]2)c1 ZINC000004142030 552442383 /nfs/dbraw/zinc/44/23/83/552442383.db2.gz BEKOHQTYBWOVEG-UHFFFAOYSA-N 0 0 526.508 6.884 50 5 KKBARN COc1ccc(N(CCCN2C(=O)c3cccc4cccc(c43)C2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004256924 552453103 /nfs/dbraw/zinc/45/31/03/552453103.db2.gz DYTOODCEMLSBNN-UHFFFAOYSA-N 0 0 509.518 5.090 50 5 KKBARN CCCCCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1OCCCCC ZINC000004517692 552462258 /nfs/dbraw/zinc/46/22/58/552462258.db2.gz RZHGWEKNYIPRIT-UHFFFAOYSA-N 0 0 578.622 7.146 50 5 KKBARN O=[N+]([O-])c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)CCCCC3)cc2)cc1 ZINC000004577784 552468935 /nfs/dbraw/zinc/46/89/35/552468935.db2.gz 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CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c(=O)n1CCCOC ZINC000006150722 552551410 /nfs/dbraw/zinc/55/14/10/552551410.db2.gz DYDKSVLOMXPXSD-UHFFFAOYSA-N 0 0 505.578 5.675 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000006177458 552560381 /nfs/dbraw/zinc/56/03/81/552560381.db2.gz TWSIHHOLEDLUNX-AOXVDABRSA-N 0 0 569.684 5.031 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1c2ccccc2nc1SCC(=O)Nc1ccc(C(C)C)cc1 ZINC000006181395 552561646 /nfs/dbraw/zinc/56/16/46/552561646.db2.gz YVDWPDHMBJCALW-UHFFFAOYSA-N 0 0 524.624 5.344 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1 ZINC000006190770 552563832 /nfs/dbraw/zinc/56/38/32/552563832.db2.gz CMPOBWCZZJJMGI-YTTGMZPUSA-N 0 0 561.667 7.257 50 5 KKBARN O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4[nH]c(-c5cccc([N+](=O)[O-])c5)nc4-c4ccccc4)cc3)[nH]2)c1 ZINC000006446732 552589539 /nfs/dbraw/zinc/58/95/39/552589539.db2.gz RANJOAAIEBXABI-UHFFFAOYSA-N 0 0 604.626 8.951 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000006489156 552595265 /nfs/dbraw/zinc/59/52/65/552595265.db2.gz WFSDLAAQYYIEPM-LYRGBEMXSA-N 0 0 584.437 5.273 50 5 KKBARN CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)c([N+](=O)[O-])c1 ZINC000006600698 552602695 /nfs/dbraw/zinc/60/26/95/552602695.db2.gz SGHQSAMMOFLAGK-FPMFRTRJSA-N 0 0 598.247 5.403 50 5 KKBARN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C ZINC000006845076 552974518 /nfs/dbraw/zinc/97/45/18/552974518.db2.gz OENHQHLEOONYIE-JLTXGRSLSA-N 0 0 536.888 12.606 50 5 endogenous,world KKBARN c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1 ZINC000006920393 552978849 /nfs/dbraw/zinc/97/88/49/552978849.db2.gz YYMBJDOZVAITBP-UHFFFAOYSA-N 0 0 532.686 11.814 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 ZINC000008397303 552996476 /nfs/dbraw/zinc/99/64/76/552996476.db2.gz BYVPTNXUGUHMAZ-UHFFFAOYSA-N 0 0 540.683 5.992 50 5 KKBARN COc1cc(-c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c(OC)c2)ccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000008398020 552997958 /nfs/dbraw/zinc/99/79/58/552997958.db2.gz FYQGMYCPGHGMAK-UHFFFAOYSA-N 0 0 611.394 6.999 50 5 KKBARN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(C2(c3ccc(N4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)cc3)c3ccccc3-c3ccccc32)cc1 ZINC000008398546 552999449 /nfs/dbraw/zinc/99/94/49/552999449.db2.gz YMGBWIGKUUESQW-UHFFFAOYSA-N 0 0 698.647 7.467 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Cl)cc2C2CCCCC2)cc([N+](=O)[O-])c1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F ZINC000008399602 553001571 /nfs/dbraw/zinc/00/15/71/553001571.db2.gz BFIPQEGVUPPPLR-PXJZQJOASA-N 0 0 718.958 9.960 50 5 KKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4cccc(N5C(=O)c6ccccc6C5=O)c4)cs3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000008404413 553006840 /nfs/dbraw/zinc/00/68/40/553006840.db2.gz AZFYDAOYYQFZAN-HKBQPEDESA-N 0 0 599.672 7.491 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(S1)SC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccccc12 ZINC000008407396 553008116 /nfs/dbraw/zinc/00/81/16/553008116.db2.gz KPAZXMKPMBKOAA-WJOKGBTCSA-N 0 0 551.693 7.517 50 5 KKBARN O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000008426147 553017791 /nfs/dbraw/zinc/01/77/91/553017791.db2.gz MQLLPVIAZSUWJJ-NMEUQEADSA-N 0 0 637.442 5.538 50 5 KKBARN O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2c2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000008426150 553017814 /nfs/dbraw/zinc/01/78/14/553017814.db2.gz MQLLPVIAZSUWJJ-PKNHVDRJSA-N 0 0 637.442 5.538 50 5 KKBARN O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000008426134 553017824 /nfs/dbraw/zinc/01/78/24/553017824.db2.gz QFNUMOYWXUNSHZ-XVJPVSGASA-N 0 0 637.442 5.538 50 5 KKBARN COc1ccc(OC)c([C@@H]2C3=C(N=c4s/c(=C/c5ccc(OCc6ccc([N+](=O)[O-])cc6)c(Br)c5)c(=O)n42)c2ccccc2CC3)c1 ZINC000008437171 553031611 /nfs/dbraw/zinc/03/16/11/553031611.db2.gz SBSHUTWPBWBMOO-OUPPTFFXSA-N 0 0 710.606 6.586 50 5 KKBARN CCc1ccc(C2=NN(c3ccccc3)[C@]3(SC(C(C)=O)=NN3c3ccccc3[N+](=O)[O-])c3ccccc32)cc1 ZINC000008442577 553043913 /nfs/dbraw/zinc/04/39/13/553043913.db2.gz LYAGCMSDBQOZDY-WJOKGBTCSA-N 0 0 547.640 6.696 50 5 KKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccccc3F)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000008443046 553045387 /nfs/dbraw/zinc/04/53/87/553045387.db2.gz XQIAOKSHUYHPTO-HFESIUDZSA-N 0 0 506.622 5.713 50 5 KKBARN O=C(NC1CCC(CC2CCC(NC(=O)c3ccccc3[N+](=O)[O-])CC2)CC1)c1ccccc1[N+](=O)[O-] ZINC000008443709 553047717 /nfs/dbraw/zinc/04/77/17/553047717.db2.gz WFACITQTCFQXJX-UHFFFAOYSA-N 0 0 508.575 5.171 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12 ZINC000008443923 553048446 /nfs/dbraw/zinc/04/84/46/553048446.db2.gz NINWTFVGAXOBQD-LJAQVGFWSA-N 0 0 681.431 8.425 50 5 KKBARN CC1(C)C[C@H](NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])C[C@](C)(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1 ZINC000008444509 553050617 /nfs/dbraw/zinc/05/06/17/553050617.db2.gz HSHUTCIVSWXNTR-FYSMJZIKSA-N 0 0 537.400 5.555 50 5 KKBARN COc1cc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Oc5ccc(F)cc5)cc([N+](=O)[O-])c4)c3N2)cc(OC)c1OC ZINC000008444565 553050858 /nfs/dbraw/zinc/05/08/58/553050858.db2.gz NXHFAHCBVRIXDA-WIOPSUGQSA-N 0 0 631.539 6.661 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 ZINC000008451623 553061741 /nfs/dbraw/zinc/06/17/41/553061741.db2.gz JTRFRJSSTALKDH-DWLKXISJSA-N 0 0 695.750 5.910 50 5 KKBARN Cc1cc(C2(c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)c(C)c3)OC(=O)c3ccccc32)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000008452161 553062942 /nfs/dbraw/zinc/06/29/42/553062942.db2.gz HCTLFVBOHRJMMZ-UHFFFAOYSA-N 0 0 644.592 7.021 50 5 KKBARN CCCCCCSc1nnc2c(n1)O[C@@H](c1cc(OC)cc([N+](=O)[O-])c1OC(C)=O)N(C(C)=O)c1ccccc1-2 ZINC000008453140 553065695 /nfs/dbraw/zinc/06/56/95/553065695.db2.gz LPCXXPLNOWXHNG-SANMLTNESA-N 0 0 567.624 5.497 50 5 KKBARN COC(=O)c1c2c(sc1NC(=O)c1nn(C34CC5CC(CC(C5)C3)C4)cc1[N+](=O)[O-])C[C@@H](c1ccccc1)CC2 ZINC000008454507 553069035 /nfs/dbraw/zinc/06/90/35/553069035.db2.gz HIHSRILMKHFEGP-XGMLTQACSA-N 0 0 560.676 6.090 50 5 KKBARN CC(C)OC(=O)c1c2c(sc1NC(=O)c1nn(C34CC5CC(CC(C5)C3)C4)cc1[N+](=O)[O-])CCCC2 ZINC000008454502 553069041 /nfs/dbraw/zinc/06/90/41/553069041.db2.gz LNWOWVIFBXHIAH-UHFFFAOYSA-N 0 0 512.632 5.474 50 5 KKBARN Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008455420 553072412 /nfs/dbraw/zinc/07/24/12/553072412.db2.gz ATLXYDPAHQITJW-UBGYBRKNSA-N 0 0 503.540 5.705 50 5 KKBARN COc1ccc([C@H]2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)n(-c4ccccc4)c3C2)cc1 ZINC000008592713 553084174 /nfs/dbraw/zinc/08/41/74/553084174.db2.gz NIYKVTDMCXVTOM-OAQYLSRUSA-N 0 0 549.608 6.458 50 5 KKBARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCS[C@@H]1COc1ccc(C)cc1[N+](=O)[O-] ZINC000008618070 553102657 /nfs/dbraw/zinc/10/26/57/553102657.db2.gz CFZFUZNYHYHBBJ-GOSISDBHSA-N 0 0 508.383 5.768 50 5 KKBARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@H](c1cccc(Br)c1)N1c3ccccc3NC(=O)C1=N2 ZINC000008684731 553113677 /nfs/dbraw/zinc/11/36/77/553113677.db2.gz HYDMFUZHGGQSQC-QFIPXVFZSA-N 0 0 529.354 5.443 50 5 KKBARN COc1ccc(-n2c3ncn(Cc4ccc(Cl)cc4)c(=O)c3c3nc4ccccc4nc32)cc1Cl ZINC000008836729 553163568 /nfs/dbraw/zinc/16/35/68/553163568.db2.gz GPRBIWWYSHDMPO-UHFFFAOYSA-N 0 0 502.361 5.647 50 5 KKBARN Cc1ccccc1/C=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000009019738 553201216 /nfs/dbraw/zinc/20/12/16/553201216.db2.gz GIYVERVUMMRMMP-AWNIVKPZSA-N 0 0 509.303 5.377 50 5 KKBARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000009057774 553204666 /nfs/dbraw/zinc/20/46/66/553204666.db2.gz MOYLPBIFLLZYAV-LJAQVGFWSA-N 0 0 509.562 6.258 50 5 KKBARN CCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 ZINC000009075342 553207338 /nfs/dbraw/zinc/20/73/38/553207338.db2.gz LVCGDTNAKZQUFN-SANMLTNESA-N 0 0 501.568 5.469 50 5 KKBARN CCCC(=O)Oc1cn(CCc2ccc(OC)c(OC)c2)c2nc(CCC)n3c4ccccc4nc3c12 ZINC000009124386 553212900 /nfs/dbraw/zinc/21/29/00/553212900.db2.gz DMHWFPJNGIIFAQ-UHFFFAOYSA-N 0 0 500.599 5.755 50 5 KKBARN Oc1c2c(c(O)n1-c1ccc(Cl)cc1)[C@@H](c1c3ccccc3cc3ccccc31)N(c1ccccc1)O2 ZINC000009192336 553218807 /nfs/dbraw/zinc/21/88/07/553218807.db2.gz XOGFVUWLFDJLNB-MPFGFTFXSA-N 0 0 504.973 6.698 50 5 KKBARN Cc1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccc(I)cc3c2=O)c(C)c1 ZINC000009312444 553240290 /nfs/dbraw/zinc/24/02/90/553240290.db2.gz LUJQWKNCIQTCNW-WEVVVXLNSA-N 0 0 513.291 5.279 50 5 KKBARN O=C(CC(c1ccccc1)c1ccccc1)Nc1c2ccccc2oc1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009344917 553244048 /nfs/dbraw/zinc/24/40/48/553244048.db2.gz MHJJJJCFUHTPME-UHFFFAOYSA-N 0 0 505.530 6.754 50 5 KKBARN Cc1cc(Br)cc2c(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc(-c3ccccc3)nc12 ZINC000009371787 553250470 /nfs/dbraw/zinc/25/04/70/553250470.db2.gz PMZSTDAXWBUZHI-UHFFFAOYSA-N 0 0 505.324 5.921 50 5 KKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc(F)cc1)N(C(=O)c1cc([N+](=O)[O-])ccc1Cl)CC2 ZINC000009391264 553253963 /nfs/dbraw/zinc/25/39/63/553253963.db2.gz UWCPWAJUOHCTMS-JOCHJYFZSA-N 0 0 500.910 5.223 50 5 KKBARN COc1ccc(C2=NN(c3nc4ccccc4c(-c4ccc(C)cc4)n3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000009446250 553265580 /nfs/dbraw/zinc/26/55/80/553265580.db2.gz NYSFCESTSIHLOY-GDLZYMKVSA-N 0 0 515.573 6.878 50 5 KKBARN Cc1ccc(Cl)cc1-n1c2nc3ccccc3nc2c2c1nc(C)n(Cc1ccccc1Cl)c2=O ZINC000009462036 553267928 /nfs/dbraw/zinc/26/79/28/553267928.db2.gz QRCMZANHQUMYHE-UHFFFAOYSA-N 0 0 500.389 6.256 50 5 KKBARN CC[C@@H](Sc1nc2ccc(Br)cc2c2nc3ccccc3n21)C(=O)NCc1cccnc1 ZINC000009473197 553270772 /nfs/dbraw/zinc/27/07/72/553270772.db2.gz VQXHBYCXZUQPOZ-OAQYLSRUSA-N 0 0 506.429 5.380 50 5 KKBARN CCOC(=O)CC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2C)c2nc3ccccc3n21 ZINC000009474137 553271577 /nfs/dbraw/zinc/27/15/77/553271577.db2.gz DXQNPYHEBULDBY-UHFFFAOYSA-N 0 0 508.650 5.540 50 5 KKBARN Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000009720458 553300674 /nfs/dbraw/zinc/30/06/74/553300674.db2.gz CEOFYMDDTTVLJV-GSSZYLCVSA-N 0 0 502.659 5.882 50 5 KKBARN Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)c1 ZINC000009720438 553300774 /nfs/dbraw/zinc/30/07/74/553300774.db2.gz NZHOLOUWOHZTAR-GSSZYLCVSA-N 0 0 502.659 5.882 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009892482 553315139 /nfs/dbraw/zinc/31/51/39/553315139.db2.gz VFHLYEOMSLXLPM-GSSZYLCVSA-N 0 0 502.659 6.023 50 5 KKBARN O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 ZINC000009971676 553322704 /nfs/dbraw/zinc/32/27/04/553322704.db2.gz VDJPOGQHSDUCDW-UHFFFAOYSA-N 0 0 507.015 6.037 50 5 KKBARN O=c1oc2cc(OCc3ccc(Br)cc3)cc(OCc3ccc(Br)cc3)c2c2ccccc12 ZINC000011866765 553347003 /nfs/dbraw/zinc/34/70/03/553347003.db2.gz UQNPNVNKEDAKGC-UHFFFAOYSA-N 0 0 566.245 7.629 50 5 KKBARN CCn1nc([N+](=O)[O-])c2c(-c3nc4ccccc4n3Cc3ccccc3)c(N)n(C3CCCCC3)c2c1=O ZINC000012311417 553357326 /nfs/dbraw/zinc/35/73/26/553357326.db2.gz XYWWXBSPDJEVGI-UHFFFAOYSA-N 0 0 511.586 5.279 50 5 KKBARN O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc21)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000012311554 553357503 /nfs/dbraw/zinc/35/75/03/553357503.db2.gz IPIWAEWVWTVUIZ-UHFFFAOYSA-N 0 0 501.442 5.686 50 5 KKBARN c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1ccccc51)c1ccccc41)-c1ccccc1-3 ZINC000012358610 553359203 /nfs/dbraw/zinc/35/92/03/553359203.db2.gz IEQIEDJGQAUEQZ-UHFFFAOYSA-N 0 0 514.552 6.869 50 5 investigational KKBARN COc1ccccc1-c1nnc(SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)n1-c1ccc(C)cc1 ZINC000012542443 553390644 /nfs/dbraw/zinc/39/06/44/553390644.db2.gz VMOZFROXSHNYLS-UHFFFAOYSA-N 0 0 519.583 5.207 50 5 KKBARN C[C@H](NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000012542878 553390945 /nfs/dbraw/zinc/39/09/45/553390945.db2.gz AHNPNNIVEBOEOI-HNNXBMFYSA-N 0 0 500.502 5.922 50 5 KKBARN CSc1nc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCC(Cc4ccccc4)CC3)cc2s1 ZINC000012542885 553391043 /nfs/dbraw/zinc/39/10/43/553391043.db2.gz RXSGTLKKYSCJLL-UHFFFAOYSA-N 0 0 518.664 6.638 50 5 KKBARN C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)OCc3cc(F)cc4c3O[C@H](c3ccccc3)OC4)cc2[N+](=O)[O-])C1 ZINC000012546872 553392212 /nfs/dbraw/zinc/39/22/12/553392212.db2.gz FYYVHDDLHRDNTP-RMYSCLOFSA-N 0 0 520.557 6.181 50 5 KKBARN O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000012559660 553394184 /nfs/dbraw/zinc/39/41/84/553394184.db2.gz KOSDZVKENJHQKY-MKBYXFKCSA-N 0 0 516.941 6.593 50 5 KKBARN COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000012623692 553404435 /nfs/dbraw/zinc/40/44/35/553404435.db2.gz BROSDMGFADSKDU-CPNJWEJPSA-N 0 0 511.328 5.088 50 5 KKBARN CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)cc1 ZINC000012657717 553410743 /nfs/dbraw/zinc/41/07/43/553410743.db2.gz XBRAOICAFOJPIX-JOCHJYFZSA-N 0 0 530.625 6.173 50 5 KKBARN O=C(Nc1ccc2ccccc2c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000012659411 553411343 /nfs/dbraw/zinc/41/13/43/553411343.db2.gz YILDFDQHJZWNAI-IWIPYMOSSA-N 0 0 516.351 5.920 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1N[P@@]1(=O)C2=C(N3CCCCC3)CC(C)(C)CC2=NN1c1ccccc1 ZINC000013303015 553458141 /nfs/dbraw/zinc/45/81/41/553458141.db2.gz HCMPLAUHZCHTLD-BHVANESWSA-N 0 0 509.547 6.602 50 5 KKBARN O=C(c1ccc(SCc2cccc(Br)c2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1 ZINC000013544478 553469742 /nfs/dbraw/zinc/46/97/42/553469742.db2.gz OCVSXWFHPXHGPQ-UHFFFAOYSA-N 0 0 513.417 5.007 50 5 KKBARN COc1ccc(-c2nc3c4sc5nc(C)cc(C)c5c4ncn3n2)cc1COc1ccc(Cl)c(C)c1 ZINC000013643547 553479336 /nfs/dbraw/zinc/47/93/36/553479336.db2.gz GUHWKYGDZHMJNI-UHFFFAOYSA-N 0 0 516.026 6.720 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6cccc(C)c6C)o5)nc34)c21 ZINC000013644104 553479427 /nfs/dbraw/zinc/47/94/27/553479427.db2.gz KQBSTDKVERLJNJ-UHFFFAOYSA-N 0 0 509.513 6.670 50 5 KKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccccc4Br)o3)nc12 ZINC000013643707 553479483 /nfs/dbraw/zinc/47/94/83/553479483.db2.gz NRRMTFJJNXMYIS-UHFFFAOYSA-N 0 0 506.385 6.106 50 5 KKBARN COc1ccc(C(=O)[C@@H](OC(=O)c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c2ccccc2)cc1 ZINC000013857797 553493456 /nfs/dbraw/zinc/49/34/56/553493456.db2.gz FRZYRPSIDRDUQS-MHZLTWQESA-N 0 0 510.502 5.637 50 5 KKBARN O=c1c2ccccc2nc(-c2cccc([N+](=O)[O-])c2)n1-c1cc(Br)ccc1Br ZINC000013942962 553496909 /nfs/dbraw/zinc/49/69/09/553496909.db2.gz SZOPYMFEVUQOPW-UHFFFAOYSA-N 0 0 501.134 5.486 50 5 KKBARN COc1ccc(-c2csc(/C=C/c3ccc(Oc4ccc(C(C)(C)C)cc4)c([N+](=O)[O-])c3)n2)cc1OC ZINC000014356988 553512191 /nfs/dbraw/zinc/51/21/91/553512191.db2.gz AUAXSHWAHJDDOS-VIZOYTHASA-N 0 0 516.619 7.996 50 5 KKBARN Cc1cc2nc(-c3ccc(Cl)c(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)oc2c(C)c1 ZINC000016268748 553558037 /nfs/dbraw/zinc/55/80/37/553558037.db2.gz XMYYNZDUOPFVOO-UHFFFAOYSA-N 0 0 506.946 5.762 50 5 KKBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CC(=O)N1CCc2sccc2[C@H]1c1ccc(Cl)cc1)C1CC1 ZINC000016487358 553566231 /nfs/dbraw/zinc/56/62/31/553566231.db2.gz WCSADSXUMGUXPW-CXVCVFGXSA-N 0 0 522.026 5.488 50 5 KKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)C13CC4CC(CC(C4)C1)C3)CC2 ZINC000016943878 553584294 /nfs/dbraw/zinc/58/42/94/553584294.db2.gz SUHSRYCLHPYZPU-CHYBTZLKSA-N 0 0 506.599 5.333 50 5 KKBARN CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000017124672 553588448 /nfs/dbraw/zinc/58/84/48/553588448.db2.gz CTAJBOLDMDJLIA-UHFFFAOYSA-N 0 0 507.568 5.295 50 5 KKBARN COc1ccc(OC)c(-c2cc(C(=O)NCc3ccccc3)c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000020135890 553593423 /nfs/dbraw/zinc/59/34/23/553593423.db2.gz GWOSABZAWGUJFD-UHFFFAOYSA-N 0 0 509.522 5.147 50 5 KKBARN CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)Nc3cccc([N+](=O)[O-])c3C)c3ccccc3C(=O)N1CC2 ZINC000020155592 553599721 /nfs/dbraw/zinc/59/97/21/553599721.db2.gz YNCBMUPEVCQXKI-RRPNLBNLSA-N 0 0 515.566 5.176 50 5 KKBARN O=C1c2n[nH]c(-c3ccc(Br)cc3)c2[C@@H](c2ccccc2[N+](=O)[O-])N1c1ccc(Cl)cc1 ZINC000020212820 553611712 /nfs/dbraw/zinc/61/17/12/553611712.db2.gz SNTLLKRGRSDPBQ-JOCHJYFZSA-N 0 0 509.747 6.151 50 5 KKBARN CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc([N+](=O)[O-])cc2)CN(C)CC4)cc1 ZINC000020330112 553639453 /nfs/dbraw/zinc/63/94/53/553639453.db2.gz KCRBYMZLJSERIH-UHFFFAOYSA-N 0 0 508.625 5.034 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCC(CCCC3CCN(c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])CC3)CC2)c([N+](=O)[O-])c1 ZINC000073292062 553652460 /nfs/dbraw/zinc/65/24/60/553652460.db2.gz PESNHXWDXMFKOM-UHFFFAOYSA-N 0 0 542.549 5.623 50 5 KKBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCCC2)cc(OC)c1O ZINC000079193951 553669054 /nfs/dbraw/zinc/66/90/54/553669054.db2.gz URXLPDZHVSVPBS-UHFFFAOYSA-N 0 0 503.555 6.005 50 5 biogenic KKBARN O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020533837 553670915 /nfs/dbraw/zinc/67/09/15/553670915.db2.gz VPLBWKUAPUXHBN-UHFFFAOYSA-N 0 0 517.383 5.535 50 5 KKBARN COc1ccc2cc(-c3c4oc5cc(O)ccc5c4nc4c3c(=O)[nH]n4C3CCCCCCC3)c(=O)[nH]c2c1 ZINC000079487189 553672737 /nfs/dbraw/zinc/67/27/37/553672737.db2.gz GACKGJRRGAAMIM-UHFFFAOYSA-N 0 0 524.577 6.132 50 5 KKBARN COc1ccc2cc(-c3c4oc5c(ccc(O)c5C)c4nc4c3c(=O)[nH]n4C3CCCCC3)c(=O)[nH]c2c1 ZINC000079474954 553672816 /nfs/dbraw/zinc/67/28/16/553672816.db2.gz ZNLZLZHKXKZZTE-UHFFFAOYSA-N 0 0 510.550 5.660 50 5 KKBARN CCCc1sc(N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)nc1-c1ccccc1 ZINC000020595780 553676923 /nfs/dbraw/zinc/67/69/23/553676923.db2.gz BACQBUQQKKNZIS-UHFFFAOYSA-N 0 0 513.667 6.610 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)N1c3ccccc3N=C(N3CCN(c4ccc(F)cc4)CC3)C1=N2 ZINC000096022094 553719385 /nfs/dbraw/zinc/71/93/85/553719385.db2.gz RPTKKVWNNHKNCV-JGCGQSQUSA-N 0 0 612.669 6.733 50 5 KKBARN COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c3cc(Br)ccc3n2)cc1 ZINC000096022246 553720404 /nfs/dbraw/zinc/72/04/04/553720404.db2.gz QBUNTERTLIYIGY-UHFFFAOYSA-N 0 0 521.323 5.621 50 5 KKBARN O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000096022310 553720738 /nfs/dbraw/zinc/72/07/38/553720738.db2.gz SEYVGQDRGSMAHL-UHFFFAOYSA-N 0 0 692.751 5.350 50 5 KKBARN CC(C)(C)[P@](=Nc1ccccc1[N+](=O)[O-])(Oc1ccc(Br)cc1Br)c1ccncc1 ZINC000096022476 553721326 /nfs/dbraw/zinc/72/13/26/553721326.db2.gz KDCGPDCPKIZWEV-SSEXGKCCSA-N 0 0 553.191 7.466 50 5 KKBARN Cc1c(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc2c(=O)c(Oc3ccc([N+](=O)[O-])cc3)c(C(F)(F)F)oc12 ZINC000096022716 553722265 /nfs/dbraw/zinc/72/22/65/553722265.db2.gz VIVUFFCADCHVJS-UHFFFAOYSA-N 0 0 575.364 5.856 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000096022737 553722578 /nfs/dbraw/zinc/72/25/78/553722578.db2.gz CSEVLRDDKRAYBV-IXXPZIILSA-N 0 0 612.599 5.685 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000096022735 553722608 /nfs/dbraw/zinc/72/26/08/553722608.db2.gz CSEVLRDDKRAYBV-JWABDOFGSA-N 0 0 612.599 5.685 50 5 KKBARN Cc1ccc([P@](=Nc2cc([N+](=O)[O-])ccc2Br)(Oc2cccc3cccnc32)C(C)(C)C)o1 ZINC000096022801 553722758 /nfs/dbraw/zinc/72/27/58/553722758.db2.gz KPOWJJRDTXTEIB-XIFFEERXSA-N 0 0 528.343 7.758 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1)NCCc1ccccn1 ZINC000096274851 553731968 /nfs/dbraw/zinc/73/19/68/553731968.db2.gz KIWPGUKJEGVCOU-NDEPHWFRSA-N 0 0 522.580 6.013 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1)NCc1ccncc1 ZINC000096277935 553734593 /nfs/dbraw/zinc/73/45/93/553734593.db2.gz CJRVREZBLFCOTR-MHZLTWQESA-N 0 0 508.553 5.970 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc([N+](=O)[O-])cc1)NCCc1ccccn1 ZINC000096278353 553734891 /nfs/dbraw/zinc/73/48/91/553734891.db2.gz UPXWJKFTBZEDRC-NDEPHWFRSA-N 0 0 522.580 6.013 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1Cl)NCc1ccccc1 ZINC000096292288 553745902 /nfs/dbraw/zinc/74/59/02/553745902.db2.gz FDAANJYTQJAABI-AREMUKBSSA-N 0 0 524.020 7.090 50 5 KKBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cnn4c3N[C@@H](c3ccccc3)C[C@H]4C(F)F)nc12 ZINC000022825598 553752792 /nfs/dbraw/zinc/75/27/92/553752792.db2.gz LWXWOEDQRNVEOK-SJORKVTESA-N 0 0 502.554 5.731 50 5 KKBARN COc1ccc(-c2nn(Cc3cccc([N+](=O)[O-])c3)c(-c3ccc(OC)c(OC)c3)c2Cl)cc1OC ZINC000022834239 553756181 /nfs/dbraw/zinc/75/61/81/553756181.db2.gz GYQRLYGXGFPZCK-UHFFFAOYSA-N 0 0 509.946 5.861 50 5 KKBARN COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000096602423 553756984 /nfs/dbraw/zinc/75/69/84/553756984.db2.gz ANHMONBOQBNDGQ-UHFFFAOYSA-N 0 0 505.270 5.323 50 5 KKBARN Cc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1 ZINC000097656559 553759173 /nfs/dbraw/zinc/75/91/73/553759173.db2.gz GGXWDECWDSOBPD-JUJXNAJKSA-N 0 0 507.546 6.122 50 5 KKBARN O=C(NC(=S)Nc1ccccc1Sc1ncnc2scc(-c3ccccc3)c21)c1ccccc1[N+](=O)[O-] ZINC000097940068 553763545 /nfs/dbraw/zinc/76/35/45/553763545.db2.gz XUKAZLVMNRKQRJ-UHFFFAOYSA-N 0 0 543.655 6.545 50 5 KKBARN Cc1c(Br)c(C(F)(F)F)nn1Cc1nc2c3sc4nc(C(F)F)cc(C)c4c3ncn2n1 ZINC000097945586 553773145 /nfs/dbraw/zinc/77/31/45/553773145.db2.gz CEJDGNWALJROOQ-UHFFFAOYSA-N 0 0 532.296 5.468 50 5 KKBARN COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc(Br)cc5)cc([N+](=O)[O-])c4)c(Cl)c3N2)cc1 ZINC000097949206 553800371 /nfs/dbraw/zinc/80/03/71/553800371.db2.gz BETFYNBAUVZZSY-YADHBBJMSA-N 0 0 666.838 7.921 50 5 KKBARN COc1ccc(-c2cccc(-n3cncc3C(=O)N(C)Cc3c4ccccc4cc4ccccc43)c2)cc1OC ZINC000025166041 553804742 /nfs/dbraw/zinc/80/47/42/553804742.db2.gz ZHQDURRNVUAPLI-UHFFFAOYSA-N 0 0 527.624 7.135 50 5 KKBARN Cc1ccc(-n2c(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)c2=O)c57)c(=O)n(-c2ccc(C)cc2)c6=O)cc1 ZINC000097950560 553804776 /nfs/dbraw/zinc/80/47/76/553804776.db2.gz FLJPTGKMAMMVDC-UHFFFAOYSA-N 0 0 570.604 6.558 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc21)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000025389694 553806957 /nfs/dbraw/zinc/80/69/57/553806957.db2.gz CCTBIEWDKFVPBR-UHFFFAOYSA-N 0 0 502.335 5.974 50 5 KKBARN CCn1c2ccccc2c2cc(-n3c4nc5ccccc5nc4c4c3ncn(CCc3ccccc3)c4=O)ccc21 ZINC000097951091 553807061 /nfs/dbraw/zinc/80/70/61/553807061.db2.gz KSHYQGJTSLWLAX-UHFFFAOYSA-N 0 0 534.623 6.654 50 5 KKBARN CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(C=CC(c3ccc(CC)cc3)=NN2c2ccccc2)S1 ZINC000097951132 553807255 /nfs/dbraw/zinc/80/72/55/553807255.db2.gz AOGVUHMMTPUBGQ-NDEPHWFRSA-N 0 0 527.606 5.722 50 5 KKBARN O=C(c1ccc(F)cc1)c1ccc(-c2[nH]c(-c3ccc(Br)c([N+](=O)[O-])c3)nc2-c2ccccc2)cc1 ZINC000097951174 553807564 /nfs/dbraw/zinc/80/75/64/553807564.db2.gz GSUHZVPBQVSTMD-UHFFFAOYSA-N 0 0 542.364 7.452 50 5 KKBARN CCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(C=CC(c3ccc(CC)cc3)=NN2c2ccccc2)S1 ZINC000097951198 553807599 /nfs/dbraw/zinc/80/75/99/553807599.db2.gz ASBROZSMOZBREZ-MUUNZHRXSA-N 0 0 527.606 5.722 50 5 KKBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1c2c(nc3ccccc31)/C(=C/c1cccs1)CC2 ZINC000025424741 553808903 /nfs/dbraw/zinc/80/89/03/553808903.db2.gz GFAUOYZAYXRHMO-CAPFRKAQSA-N 0 0 515.590 7.400 50 5 KKBARN CCOc1ccc(-n2c(=O)c3c(nc2SCC(=O)Nc2ccccc2[N+](=O)[O-])sc2c3CCCC2)cc1 ZINC000097951633 553810217 /nfs/dbraw/zinc/81/02/17/553810217.db2.gz KYYLJZFKMYZSKS-UHFFFAOYSA-N 0 0 536.635 5.364 50 5 KKBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025576888 553810689 /nfs/dbraw/zinc/81/06/89/553810689.db2.gz VSORIHJBWAZUSX-VPUSJEBWSA-N 0 0 514.379 6.927 50 5 KKBARN CCCC[C@@H](CC)CN(C[C@@H](CC)CCCC)S(=O)(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000025692170 553812446 /nfs/dbraw/zinc/81/24/46/553812446.db2.gz KBWCYWVRWWGMBA-ZRZAMGCNSA-N 0 0 511.729 5.855 50 5 KKBARN CCCC[C@@H](CC)CN(C[C@H](CC)CCCC)S(=O)(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000025692179 553812508 /nfs/dbraw/zinc/81/25/08/553812508.db2.gz KBWCYWVRWWGMBA-DHIUTWEWSA-N 0 0 511.729 5.855 50 5 KKBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2Cl)c3=O)cc1OC ZINC000097952353 553815057 /nfs/dbraw/zinc/81/50/57/553815057.db2.gz FMOSJRGYEUUFAO-UHFFFAOYSA-N 0 0 525.996 5.256 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)c(=O)n1Cc1ccc(Cl)cc1 ZINC000097952415 553815722 /nfs/dbraw/zinc/81/57/22/553815722.db2.gz MPXXKPSBHKFPOU-UHFFFAOYSA-N 0 0 519.914 6.313 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4cc(Cl)ccc4Cl)o3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000097954070 553821205 /nfs/dbraw/zinc/82/12/05/553821205.db2.gz UZEJOLNVKPMBNZ-UBFVSLLYSA-N 0 0 550.354 6.213 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000097954445 553823218 /nfs/dbraw/zinc/82/32/18/553823218.db2.gz VFDJNELIPCLBFQ-DSNGMDLFSA-N 0 0 550.354 6.213 50 5 KKBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12)c1ccc(Cl)cc1Cl ZINC000097954718 553824988 /nfs/dbraw/zinc/82/49/88/553824988.db2.gz OOJBUMXXZRKXGN-KIHHCIJBSA-N 0 0 534.355 5.300 50 5 KKBARN COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(OC)c(Cl)c2)c(Cl)c1 ZINC000027521576 553827700 /nfs/dbraw/zinc/82/77/00/553827700.db2.gz HVXPZEIJDYAFLA-SRZZPIQSSA-N 0 0 516.337 5.328 50 5 KKBARN O=C(Nc1ccc(Br)cc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl ZINC000027521489 553827710 /nfs/dbraw/zinc/82/77/10/553827710.db2.gz WNDJFQKSWCLBHS-DEDYPNTBSA-N 0 0 500.736 5.420 50 5 KKBARN O=C(Nc1ccccc1Br)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Cl)c1 ZINC000027522026 553828425 /nfs/dbraw/zinc/82/84/25/553828425.db2.gz PTWWZWFHKILNGR-NDENLUEZSA-N 0 0 500.736 5.420 50 5 KKBARN CCCC1CCC(c2ccc(C(=O)Nn3c(=O)c4ccccc4nc3-c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000027527366 553830423 /nfs/dbraw/zinc/83/04/23/553830423.db2.gz AMFWRSYOJTWMKD-UHFFFAOYSA-N 0 0 510.594 6.430 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)Cn3c4ccccc4c(=O)c4ccccc43)cc([N+](=O)[O-])c2)cc1 ZINC000027532217 553832046 /nfs/dbraw/zinc/83/20/46/553832046.db2.gz BNWPPSYOKOHAHP-UHFFFAOYSA-N 0 0 509.518 5.893 50 5 KKBARN O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1 ZINC000029501030 553846272 /nfs/dbraw/zinc/84/62/72/553846272.db2.gz REWFHPAQWHRRQY-UHFFFAOYSA-N 0 0 549.562 5.062 50 5 KKBARN CCOc1ccc(N=[P@@]2(N(CC)CC)/C(=C3\N(C)c4ccccc4C3(C)C)C=NN2C)c([N+](=O)[O-])c1 ZINC000032693765 553873558 /nfs/dbraw/zinc/87/35/58/553873558.db2.gz WSYLXTKGAQJFAR-BRYWBPRWSA-N 0 0 510.579 6.568 50 5 KKBARN CCN(CC)C(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(-c1ccc(OC)cc1)c2=O ZINC000033078056 553908536 /nfs/dbraw/zinc/90/85/36/553908536.db2.gz XMNHXGTWIXSGCQ-UHFFFAOYSA-N 0 0 518.595 5.077 50 5 KKBARN O=C1/C(=C\c2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1 ZINC000033148349 553911398 /nfs/dbraw/zinc/91/13/98/553911398.db2.gz AYMASOGYQGXYTC-BWAHOGKJSA-N 0 0 500.514 5.381 50 5 KKBARN O=C(c1ccccc1Cl)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000033353049 553922905 /nfs/dbraw/zinc/92/29/05/553922905.db2.gz YYQYWLHJQBGYRV-HHHXNRCGSA-N 0 0 627.882 7.511 50 5 KKBARN O=C(Nc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3Cl)c2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000033354627 553930438 /nfs/dbraw/zinc/93/04/38/553930438.db2.gz JOVRWLOTZMZMGC-UHFFFAOYSA-N 0 0 713.490 7.819 50 5 KKBARN O=c1c2sc(=S)n(CCc3ccccc3)c2nc(SCc2cccc([N+](=O)[O-])c2)n1-c1ccccc1 ZINC000033356579 553942433 /nfs/dbraw/zinc/94/24/33/553942433.db2.gz UDASPSWSODZAGF-UHFFFAOYSA-N 0 0 532.672 6.421 50 5 KKBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4CCN([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000033357508 553948519 /nfs/dbraw/zinc/94/85/19/553948519.db2.gz LYUCMUZNHRLIFG-DDCZRDCQSA-N 0 0 573.093 6.085 50 5 KKBARN CC[C@H](Sc1nc2ccc(Br)cc2c2nc3ccccc3n21)C(=O)Nc1ccc2c(c1)OCO2 ZINC000033357845 553951383 /nfs/dbraw/zinc/95/13/83/553951383.db2.gz ZDOUGEMQAKJFCT-QFIPXVFZSA-N 0 0 535.423 6.036 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F ZINC000033358559 553956610 /nfs/dbraw/zinc/95/66/10/553956610.db2.gz WXELPYPMLCMPQP-IEBWSBKVSA-N 0 0 626.386 7.459 50 5 KKBARN CC[C@@H](C)CN(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000033379572 553957951 /nfs/dbraw/zinc/95/79/51/553957951.db2.gz KLXPJJMFBCREAN-BRBKRDGESA-N 0 0 519.667 6.082 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 ZINC000097971200 553961350 /nfs/dbraw/zinc/96/13/50/553961350.db2.gz UVMLGXOHJPBVFH-JWABDOFGSA-N 0 0 558.585 6.146 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccc(N4CCOCC4)c([N+](=O)[O-])c2)[C@H]3c2ccc(OCC)cc2)cc1 ZINC000097971211 553961358 /nfs/dbraw/zinc/96/13/58/553961358.db2.gz ZELOBQMLMCXUFI-TYKYSTQSSA-N 0 0 610.711 6.666 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3cccc(OC(F)F)c3)CCC[C@@H]2[C@H]1c1cccc(OC(F)F)c1 ZINC000097971245 553961633 /nfs/dbraw/zinc/96/16/33/553961633.db2.gz YQFWNGPHKLGWOP-XUNZLQEVSA-N 0 0 654.617 7.071 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 ZINC000097971217 553961670 /nfs/dbraw/zinc/96/16/70/553961670.db2.gz BKOYERJOPBZSCY-OBHVEFGISA-N 0 0 534.663 5.991 50 5 KKBARN CCCn1nc2ccccc2c1[P@](=Nc1ccc(OCC)cc1[N+](=O)[O-])(Oc1cccc(Br)c1)C(C)(C)C ZINC000097976780 553972813 /nfs/dbraw/zinc/97/28/13/553972813.db2.gz HLJCQWSTIIRZIV-LHEWISCISA-N 0 0 599.466 8.466 50 5 KKBARN Cc1c(OC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)OCc2ccccc2)ccc2c3ccccc3c(=O)oc12 ZINC000097976831 553973058 /nfs/dbraw/zinc/97/30/58/553973058.db2.gz XWULBCFPMTYLOQ-SANMLTNESA-N 0 0 541.987 6.351 50 5 KKBARN Cc1c(OC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)OCc2ccccc2)ccc2c3ccccc3c(=O)oc12 ZINC000097976830 553973099 /nfs/dbraw/zinc/97/30/99/553973099.db2.gz XWULBCFPMTYLOQ-AREMUKBSSA-N 0 0 541.987 6.351 50 5 KKBARN O=C(COC(=O)c1c2c(nc3ccccc31)/C(=C\c1ccc3c(c1)OCO3)CC2)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000097979709 553981638 /nfs/dbraw/zinc/98/16/38/553981638.db2.gz IHHVXVULHIGDCU-BOPFTXTBSA-N 0 0 557.946 5.807 50 5 KKBARN O=C(COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc2c(c1)OCO2)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000097979797 553982305 /nfs/dbraw/zinc/98/23/05/553982305.db2.gz GYIYEVWDVSUTTB-PDGQHHTCSA-N 0 0 571.973 6.198 50 5 KKBARN CC(C)(C)[C@H]1Cc2c(nc3ccccc3c2C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)/C(=C\c2ccc(Cl)cc2)C1 ZINC000097979916 553983644 /nfs/dbraw/zinc/98/36/44/553983644.db2.gz BFUKFPHQBVPDRX-OKPNHQCWSA-N 0 0 618.517 8.394 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 ZINC000097980166 553985912 /nfs/dbraw/zinc/98/59/12/553985912.db2.gz RVJNPKVPCKOEAF-UCNGGQBMSA-N 0 0 540.834 7.992 50 5 KKBARN O=[N+]([O-])c1ccc(Cl)c(CN2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000034683921 553986354 /nfs/dbraw/zinc/98/63/54/553986354.db2.gz LEIWVUNGYVQHFH-UHFFFAOYSA-N 0 0 521.973 5.386 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1N=[P@]1(N2CCCCC2)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1c1ccccc1 ZINC000097983274 554008416 /nfs/dbraw/zinc/00/84/16/554008416.db2.gz LZKDXWQBJLNERI-YQLXITLBSA-N 0 0 570.634 7.897 50 5 KKBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(C(OC(=O)c2cccc([N+](=O)[O-])c2)(C(F)(F)F)C(F)(F)F)cc1 ZINC000097983282 554008454 /nfs/dbraw/zinc/00/84/54/554008454.db2.gz VPCMOURWLGQNDU-UHFFFAOYSA-N 0 0 587.385 5.697 50 5 KKBARN CCOc1ccc(N=[P@](Oc2ccc(Br)cc2Br)(c2ccc(C)o2)C(C)(C)C)c([N+](=O)[O-])c1 ZINC000097983396 554009109 /nfs/dbraw/zinc/00/91/09/554009109.db2.gz WLWIJAJSIOKBSR-XIFFEERXSA-N 0 0 600.244 8.371 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 ZINC000097983823 554011923 /nfs/dbraw/zinc/01/19/23/554011923.db2.gz BKOYERJOPBZSCY-UPEQZEQLSA-N 0 0 534.663 5.991 50 5 KKBARN COCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000097983964 554013050 /nfs/dbraw/zinc/01/30/50/554013050.db2.gz VCLYJAAHXMFEEA-UHFFFAOYSA-N 0 0 580.022 5.186 50 5 KKBARN CCN(CC)c1ccc2c(c1)OC(=O)N(c1ccc(Cl)c(Cl)c1)[P@@]2(=Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000097984303 554015461 /nfs/dbraw/zinc/01/54/61/554015461.db2.gz NHAABTVOWUJGDQ-FAIXQHPJSA-N 0 0 604.431 7.087 50 5 KKBARN CCN(CC)c1ccc2c(c1)OC(=O)N(c1ccc(Cl)c(Cl)c1)[P@]2(=Nc1ccc([N+](=O)[O-])cc1Br)N1CCOCC1 ZINC000097984314 554015830 /nfs/dbraw/zinc/01/58/30/554015830.db2.gz PDEZXSWSTZSYNY-VQJSHJPSSA-N 0 0 683.327 7.850 50 5 KKBARN CCN(CC)c1ccc2c(c1)OC(=O)N(c1ccc(Cl)c(Cl)c1)[P@]2(=Nc1cc([N+](=O)[O-])ccc1C)N1CCOCC1 ZINC000097984308 554015850 /nfs/dbraw/zinc/01/58/50/554015850.db2.gz UXTANUOUFOSRKN-VQJSHJPSSA-N 0 0 618.458 7.396 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1/C=NN(c2ccccc2)[P@@]1(=Nc1ccc([N+](=O)[O-])cc1)N1CCCCC1 ZINC000097984490 554017185 /nfs/dbraw/zinc/01/71/85/554017185.db2.gz DCALBCSWPZTKGH-SXENRYDHSA-N 0 0 540.608 7.889 50 5 KKBARN CCN(CC)[P@@](/C=C1/N(C)c2ccccc2C1(C)C)(=NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)c1ccccc1n2CC ZINC000097984700 554017918 /nfs/dbraw/zinc/01/79/18/554017918.db2.gz OBIQUUKRGRFVJR-ACVNLRQPSA-N 0 0 633.733 8.915 50 5 KKBARN C[C@@H]1N(C)c2cc(NC(=O)c3ccc(F)cc3)c([P@@](=O)(Nc3ccccc3[N+](=O)[O-])N3CCOCC3)cc2C1(C)C ZINC000097984797 554018596 /nfs/dbraw/zinc/01/85/96/554018596.db2.gz QTENFBVHLJQTCL-VICFCZSZSA-N 0 0 581.585 5.365 50 5 KKBARN CCCn1nc2ccccc2c1[P@@](=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)(Oc1cccc2cccnc21)C(C)(C)C ZINC000097984994 554019705 /nfs/dbraw/zinc/01/97/05/554019705.db2.gz WJNMQAJBHAWIHO-RRHRGVEJSA-N 0 0 591.630 6.911 50 5 KKBARN Cc1cc(C)cc(OCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)Nc3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000034906229 554026926 /nfs/dbraw/zinc/02/69/26/554026926.db2.gz KGPCFFWZIDMSQX-YADHBBJMSA-N 0 0 523.615 5.110 50 5 KKBARN Cc1ccc(C2=Nc3ccccc3N3[C@@H]2O[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000035074958 554034063 /nfs/dbraw/zinc/03/40/63/554034063.db2.gz SMRKYZRESNBWSJ-ZGIBFIJWSA-N 0 0 506.518 6.591 50 5 KKBARN COc1ccc(CCn2c(=O)c3c(=O)c4cc(Br)ccc4oc3nc2-c2ccc(F)cc2)cc1OC ZINC000097998524 554041674 /nfs/dbraw/zinc/04/16/74/554041674.db2.gz BIFMNOGTJFWRLM-UHFFFAOYSA-N 0 0 551.368 5.331 50 5 KKBARN CCOc1ccc(Oc2cc(Oc3ccc(NC(=O)c4cc5n(n4)[C@H](C(F)(F)F)C[C@@H](c4ccc(C)cc4)N5)cc3)cc([N+](=O)[O-])c2)cc1 ZINC000097999537 554043761 /nfs/dbraw/zinc/04/37/61/554043761.db2.gz BOUNPTJXZZACTC-CDZUIXILSA-N 0 0 673.648 8.996 50 5 KKBARN CCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000035363209 554044585 /nfs/dbraw/zinc/04/45/85/554044585.db2.gz AQDRWRQURWJITH-NHDPSOOVSA-N 0 0 617.655 8.238 50 5 KKBARN COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc6c(c5)CCC6)cc([N+](=O)[O-])c4)c(Cl)c3N2)cc1OC ZINC000097999613 554044715 /nfs/dbraw/zinc/04/47/15/554044715.db2.gz WFXYOFDUQQANJC-OZXSUGGESA-N 0 0 658.033 7.656 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3nn4c(c3Br)N[C@@H](c3cccs3)C[C@H]4C(F)(F)F)cc([N+](=O)[O-])c2)c1 ZINC000097999638 554044783 /nfs/dbraw/zinc/04/47/83/554044783.db2.gz LSUWMYCXWOUUCL-OFNKIYASSA-N 0 0 664.504 8.752 50 5 KKBARN O=C(Nc1ccc(N2CCOCC2)c(C(F)(F)F)c1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000098003569 554055180 /nfs/dbraw/zinc/05/51/80/554055180.db2.gz AVMMDUAKTCEZPS-UHFFFAOYSA-N 0 0 546.468 5.324 50 5 KKBARN CC1(C)Cc2c(sc3c2c2nnc(SCc4ccc(Cl)cc4Cl)n2c2nnc(SCc4ccc(Cl)cc4Cl)n23)CO1 ZINC000098007226 554063192 /nfs/dbraw/zinc/06/31/92/554063192.db2.gz HSKIAHZKRMXDQA-UHFFFAOYSA-N 0 0 682.511 9.036 50 5 KKBARN Cc1cccc([C@@H]2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C2CC2)c1 ZINC000035707161 554064955 /nfs/dbraw/zinc/06/49/55/554064955.db2.gz BGKHKCSOORUOFQ-GDLZYMKVSA-N 0 0 521.577 5.826 50 5 KKBARN COc1cc(Br)c(-c2c(-c3ccc([N+](=O)[O-])cc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC ZINC000098008992 554068460 /nfs/dbraw/zinc/06/84/60/554068460.db2.gz HXNRGOQADMCWPQ-UHFFFAOYSA-N 0 0 563.404 7.132 50 5 KKBARN Cc1cccc(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)N[C@H](Cc2ccccc2)c2ccccc2)c1 ZINC000035727647 554068714 /nfs/dbraw/zinc/06/87/14/554068714.db2.gz PVKRZYMXSNQPPY-MUUNZHRXSA-N 0 0 502.574 6.470 50 5 KKBARN O=C(N[C@H](Cc1ccccc1)c1ccccc1)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(Cl)cc1 ZINC000035727312 554068798 /nfs/dbraw/zinc/06/87/98/554068798.db2.gz PVIQYQQADCYRPS-HHHXNRCGSA-N 0 0 522.992 6.815 50 5 KKBARN O=C(Nc1ccc(-n2nc(OCc3ccc(F)cc3)nc2-c2ccc(C(F)(F)F)cc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000098009937 554072700 /nfs/dbraw/zinc/07/27/00/554072700.db2.gz OVCDFQHWTXRXDV-UHFFFAOYSA-N 0 0 577.494 6.832 50 5 KKBARN COc1cccc(-c2nc(OCc3ccc(F)cc3)nn2-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1 ZINC000098009949 554072893 /nfs/dbraw/zinc/07/28/93/554072893.db2.gz UBRSXEPQSBJWTA-UHFFFAOYSA-N 0 0 539.523 5.822 50 5 KKBARN CC(C)Oc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000035777999 554074315 /nfs/dbraw/zinc/07/43/15/554074315.db2.gz DQDUTRXICBDKCN-UHFFFAOYSA-N 0 0 511.460 5.901 50 5 KKBARN COCCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)n1 ZINC000035793408 554074731 /nfs/dbraw/zinc/07/47/31/554074731.db2.gz ZULIRJKNJBZJRR-UHFFFAOYSA-N 0 0 507.934 5.082 50 5 KKBARN Cc1sc2nc(CCc3ccccc3)nc(N3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)c2c1C ZINC000035867727 554084710 /nfs/dbraw/zinc/08/47/10/554084710.db2.gz JIIOHWMTMGHBOY-UHFFFAOYSA-N 0 0 516.627 5.356 50 5 KKBARN CCn1cc([C@H](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccc(F)cc2)c2ccccc21 ZINC000035872180 554086501 /nfs/dbraw/zinc/08/65/01/554086501.db2.gz NWKBVNHAOBVRDL-AREMUKBSSA-N 0 0 500.574 5.579 50 5 KKBARN C[C@@H](NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)c1ccccc1 ZINC000035872627 554087278 /nfs/dbraw/zinc/08/72/78/554087278.db2.gz NQNTYNXQXZRLQC-DFHRPNOPSA-N 0 0 521.592 7.136 50 5 KKBARN Cc1cccc(Cc2c(C)nc(-c3ccccc3)nc2N2CCN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)c1 ZINC000035887852 554089102 /nfs/dbraw/zinc/08/91/02/554089102.db2.gz GMLDEAYJUUOLAT-UHFFFAOYSA-N 0 0 521.621 5.530 50 5 KKBARN Cn1cc([C@@H](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccc(Cl)cc2)c2ccccc21 ZINC000035891404 554090712 /nfs/dbraw/zinc/09/07/12/554090712.db2.gz GWBFPABJCJHBAX-VWLOTQADSA-N 0 0 503.002 5.611 50 5 KKBARN CC[C@H](C)c1nc2sc3c(c2c(N2CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)CC2)n1)CCCCC3 ZINC000035892420 554091235 /nfs/dbraw/zinc/09/12/35/554091235.db2.gz XZKARMIKJXLYJL-KRWDZBQOSA-N 0 0 507.660 5.653 50 5 KKBARN CCC(C)(C)c1ccc2c(c1)N(Cc1cccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c1)C(=O)CO2 ZINC000098016581 554102400 /nfs/dbraw/zinc/10/24/00/554102400.db2.gz RGGZLORLAZYMEE-UHFFFAOYSA-N 0 0 542.636 5.170 50 5 KKBARN CCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000098017094 554106125 /nfs/dbraw/zinc/10/61/25/554106125.db2.gz KHFAWTMDRJBQSC-UHFFFAOYSA-N 0 0 539.636 6.254 50 5 KKBARN CC(C)CN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000098017661 554109743 /nfs/dbraw/zinc/10/97/43/554109743.db2.gz HWSZTSBCLMNDFK-UHFFFAOYSA-N 0 0 539.076 5.881 50 5 KKBARN Cc1ccc(C(=O)Nc2ccc(-n3nc(OC(C)C)nc3-c3cccc(C(F)(F)F)c3)cc2)cc1[N+](=O)[O-] ZINC000098018048 554111825 /nfs/dbraw/zinc/11/18/25/554111825.db2.gz PLNCBTOHKZFCTO-UHFFFAOYSA-N 0 0 525.487 6.209 50 5 KKBARN CC[C@@H](C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000098019935 554115558 /nfs/dbraw/zinc/11/55/58/554115558.db2.gz NCGOKLJBRCYBFY-OAQYLSRUSA-N 0 0 559.594 5.618 50 5 KKBARN C[C@H](CCc1ccccc1)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000098021333 554118016 /nfs/dbraw/zinc/11/80/16/554118016.db2.gz WCEJABBNNJJQKN-HLADLETHSA-N 0 0 549.646 7.396 50 5 KKBARN CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(Cl)cc1Cl)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000098021569 554119538 /nfs/dbraw/zinc/11/95/38/554119538.db2.gz BUBMSXQVLKDTRG-RUZDIDTESA-N 0 0 546.476 6.236 50 5 KKBARN COc1ccc(CCNc2cc(N3CCN(S(=O)(=O)c4ccc5oc6ccccc6c5c4)CC3)ccc2[N+](=O)[O-])cc1OC ZINC000098043323 554126484 /nfs/dbraw/zinc/12/64/84/554126484.db2.gz BOJMVVKAOJDTID-UHFFFAOYSA-N 0 0 616.696 5.677 50 5 KKBARN COc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Sc5ccc([N+](=O)[O-])cc5)cc4)cc3C2=O)cc1 ZINC000098043416 554127119 /nfs/dbraw/zinc/12/71/19/554127119.db2.gz RVRBRFLTFVKUFT-UHFFFAOYSA-N 0 0 525.542 5.808 50 5 KKBARN CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc4ccccc4c3)cc21 ZINC000098045665 554133247 /nfs/dbraw/zinc/13/32/47/554133247.db2.gz VAZIYFQCODYQKT-UHFFFAOYSA-N 0 0 558.568 6.015 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6cccc(C(F)(F)F)c6)o5)nc34)c21 ZINC000098046187 554136429 /nfs/dbraw/zinc/13/64/29/554136429.db2.gz YNMSVGAIYUOFPD-UHFFFAOYSA-N 0 0 531.466 6.991 50 5 KKBARN Cc1ccc(Cl)c(OCc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)c1 ZINC000098046183 554136433 /nfs/dbraw/zinc/13/64/33/554136433.db2.gz QCJBPRYLEDAVHF-UHFFFAOYSA-N 0 0 529.931 7.015 50 5 KKBARN COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(Cl)cc3)cc21 ZINC000098048388 554161621 /nfs/dbraw/zinc/16/16/21/554161621.db2.gz CXHRXRGDOYKRAR-UHFFFAOYSA-N 0 0 528.926 5.125 50 5 KKBARN COc1ccc(Br)cc1[C@H]1[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(C)c(Cl)c1 ZINC000098049884 554169837 /nfs/dbraw/zinc/16/98/37/554169837.db2.gz KOUNAHGNXJFINO-FCHUYYIVSA-N 0 0 570.783 5.080 50 5 KKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000098087296 554176783 /nfs/dbraw/zinc/17/67/83/554176783.db2.gz BDGKJDPALJNTSZ-MFKUBSTISA-N 0 0 504.564 6.117 50 5 KKBARN COc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2[N+](=O)[O-])cc1OC ZINC000100026119 554183609 /nfs/dbraw/zinc/18/36/09/554183609.db2.gz DYPKXSBWRUNVFL-ONNFQVAWSA-N 0 0 589.773 5.740 50 5 KKBARN O=C(NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc(OCc2ccccc2)cc1 ZINC000100055767 554196157 /nfs/dbraw/zinc/19/61/57/554196157.db2.gz ZJMDVRWNFLOPOJ-UHFFFAOYSA-N 0 0 544.555 5.030 50 5 KKBARN COc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Nc2ccc(Oc3ccccc3)cc2)c(OC)cc1Cl ZINC000100065611 554199845 /nfs/dbraw/zinc/19/98/45/554199845.db2.gz PKRUWWOHEBQXOE-UHFFFAOYSA-N 0 0 564.938 6.962 50 5 KKBARN CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CNc3ccc(N4C(=O)CCC4=O)cc3[N+](=O)[O-])CCC[C@@]21C ZINC000036213679 554204681 /nfs/dbraw/zinc/20/46/81/554204681.db2.gz CCWRBESCEBMFRT-POLDFPFKSA-N 0 0 503.643 6.494 50 5 biogenic KKBARN O=C(c1ccccc1Br)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1 ZINC000100102058 554219953 /nfs/dbraw/zinc/21/99/53/554219953.db2.gz BRLDXUXNLVCLNP-UHFFFAOYSA-N 0 0 529.822 5.585 50 5 KKBARN CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccc(Cl)cc4)c3)CC2)cc1[N+](=O)[O-] ZINC000100104709 554220530 /nfs/dbraw/zinc/22/05/30/554220530.db2.gz RSQZVYNWCXNDOE-UHFFFAOYSA-N 0 0 539.976 5.130 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3cccc(Br)c3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100134346 554226359 /nfs/dbraw/zinc/22/63/59/554226359.db2.gz WQANEFMAUXUJTE-HWWKNPRSSA-N 0 0 567.528 6.337 50 5 KKBARN CC(C)CNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc([N+](=O)[O-])c1 ZINC000037381211 554237697 /nfs/dbraw/zinc/23/76/97/554237697.db2.gz MAHIEFTYTGTBTM-XMMPIXPASA-N 0 0 500.555 5.800 50 5 KKBARN CC(C)(C)CC(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037384574 554238503 /nfs/dbraw/zinc/23/85/03/554238503.db2.gz DNUHHLRYVKCMFF-UHFFFAOYSA-N 0 0 511.626 5.657 50 5 KKBARN CCn1c(SCc2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000037398074 554240324 /nfs/dbraw/zinc/24/03/24/554240324.db2.gz SKDZQRMQPALNQH-UHFFFAOYSA-N 0 0 501.612 6.541 50 5 KKBARN Cc1ccc(-n2c(SCc3ccc(C(=O)NCC(C)C)cc3)nnc2-c2ccccc2[N+](=O)[O-])cc1 ZINC000037398470 554240832 /nfs/dbraw/zinc/24/08/32/554240832.db2.gz OTWHIHZDXIHBCN-UHFFFAOYSA-N 0 0 501.612 5.829 50 5 KKBARN CCCN(C)C(=O)c1ccc(CSc2nnc(-c3ccccc3[N+](=O)[O-])n2-c2ccc(C)cc2)cc1 ZINC000037398704 554240903 /nfs/dbraw/zinc/24/09/03/554240903.db2.gz SIZGENJMHCCPJN-UHFFFAOYSA-N 0 0 501.612 5.925 50 5 KKBARN O=C1S/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccc(F)cc1 ZINC000100260302 554265276 /nfs/dbraw/zinc/26/52/76/554265276.db2.gz UFGNWKOBJNBUGK-UUYOSTAYSA-N 0 0 543.370 6.312 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](c3ccc(Cl)cc3)[C@@H]2C1 ZINC000038205182 554274374 /nfs/dbraw/zinc/27/43/74/554274374.db2.gz CGSFBXDSQQPERV-MGVMFVDVSA-N 0 0 520.416 7.584 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C1 ZINC000038205180 554274392 /nfs/dbraw/zinc/27/43/92/554274392.db2.gz CGSFBXDSQQPERV-JDOSTQSUSA-N 0 0 520.416 7.584 50 5 KKBARN O=C(c1ccc(Cl)cc1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000040487492 554287324 /nfs/dbraw/zinc/28/73/24/554287324.db2.gz UFTUCCWNURIMLI-JZDUDRCVSA-N 0 0 516.941 6.593 50 5 KKBARN COC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000100305276 554293585 /nfs/dbraw/zinc/29/35/85/554293585.db2.gz BDEYEQBGBLWNON-JLKMOJGBSA-N 0 0 532.665 5.838 50 5 KKBARN CCOc1ccccc1Cn1c(SCc2ccc([N+](=O)[O-])cc2)nc2c3cccnc3sc2c1=O ZINC000045924039 554315697 /nfs/dbraw/zinc/31/56/97/554315697.db2.gz KTJYOSMAHBQBDP-UHFFFAOYSA-N 0 0 504.593 5.654 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1cccc2ccccc21 ZINC000100338309 554322347 /nfs/dbraw/zinc/32/23/47/554322347.db2.gz AHOTUZZKDGZELW-YUMHPJSZSA-N 0 0 526.570 6.572 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1NC1C2CC3CC(C2)CC1C3 ZINC000100341068 554325430 /nfs/dbraw/zinc/32/54/30/554325430.db2.gz FKOZKEIGGGXGCG-UHFFFAOYSA-N 0 0 546.693 5.496 50 5 KKBARN COc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100342501 554327504 /nfs/dbraw/zinc/32/75/04/554327504.db2.gz QDSBRJCIDBYYGY-LSHDLFTRSA-N 0 0 559.915 6.333 50 5 KKBARN O=C(COC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 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ZINC000066349207 554529678 /nfs/dbraw/zinc/52/96/78/554529678.db2.gz RUQICFLRSLDXDP-UHFFFAOYSA-N 0 0 506.648 11.300 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)c2ccccc2C)C1=O ZINC000100947362 554535496 /nfs/dbraw/zinc/53/54/96/554535496.db2.gz ZNPUNYMULKQAQG-PMERELPUSA-N 0 0 577.597 5.127 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)c2ccccc2C)C1=O ZINC000100947359 554535520 /nfs/dbraw/zinc/53/55/20/554535520.db2.gz ZNPUNYMULKQAQG-SSEXGKCCSA-N 0 0 577.597 5.127 50 5 KKBARN O=C(Cc1cccc(Br)c1)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)c2ccccc2[N+](=O)[O-])C1=O ZINC000100947654 554536229 /nfs/dbraw/zinc/53/62/29/554536229.db2.gz CFPIVPXNHPDGDA-SSEXGKCCSA-N 0 0 611.452 5.109 50 5 KKBARN CCOc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000100951582 554537539 /nfs/dbraw/zinc/53/75/39/554537539.db2.gz ACTPTKGANFSQKI-MOSHPQCFSA-N 0 0 537.322 5.320 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1CCc1ccccc1 ZINC000100968293 554543370 /nfs/dbraw/zinc/54/33/70/554543370.db2.gz BMNJDFBBKUVKAW-MDWZMJQESA-N 0 0 523.330 5.322 50 5 KKBARN O=[N+]([O-])c1ccc(-c2ccc([C@H]3Nc4ccccc4-c4nnc(SCc5ccccc5Cl)nc4O3)o2)cc1 ZINC000101007772 554555713 /nfs/dbraw/zinc/55/57/13/554555713.db2.gz KQOJMORFPWQYHB-VWLOTQADSA-N 0 0 543.992 7.156 50 5 KKBARN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NC(=O)c4cccc([N+](=O)[O-])c4)nn32)cc1 ZINC000101012639 554558425 /nfs/dbraw/zinc/55/84/25/554558425.db2.gz ZOQXWUBNBJAOEP-JOCHJYFZSA-N 0 0 502.918 5.157 50 5 KKBARN O=c1c2ccccc2c(=O)c2c3[nH]c4ccccc4oc3cc(NCCN3CCN(Cc4ccccc4)CC3)c12 ZINC000101015857 554560022 /nfs/dbraw/zinc/56/00/22/554560022.db2.gz ZRCYHEKRRXKKAM-UHFFFAOYSA-N 0 0 530.628 5.171 50 5 KKBARN Cc1ccc2[nH]c3c(cc(NCCN4CCN(c5ccccc5)CC4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000101016835 554560435 /nfs/dbraw/zinc/56/04/35/554560435.db2.gz NVBJBFSRUQPERL-UHFFFAOYSA-N 0 0 530.628 5.483 50 5 KKBARN CCOC(=O)C1CCN(CCCNc2cc3oc4ccc(C)cc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1 ZINC000101032248 554565138 /nfs/dbraw/zinc/56/51/38/554565138.db2.gz OACQXLCYPBXLMM-UHFFFAOYSA-N 0 0 539.632 5.326 50 5 KKBARN O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(-c3ccc([N+](=O)[O-])cc3)cc1)C2=O)c1ccc(Br)cc1 ZINC000101064929 554572686 /nfs/dbraw/zinc/57/26/86/554572686.db2.gz RIYCMGVCSKUWBS-UHFFFAOYSA-N 0 0 585.366 5.865 50 5 KKBARN O=[N+]([O-])c1ccc([C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)O[C@H]3C(c4ccc(Br)cc4)=Nc4ccccc4N23)cc1 ZINC000101070800 554575004 /nfs/dbraw/zinc/57/50/04/554575004.db2.gz KVXGFJVCCUJLAT-PKTNWEFCSA-N 0 0 571.387 7.045 50 5 KKBARN Cc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1[N+](=O)[O-] ZINC000101085958 554580440 /nfs/dbraw/zinc/58/04/40/554580440.db2.gz HLVXMXIUXMAXBY-HXUWFJFHSA-N 0 0 566.437 5.164 50 5 KKBARN Cc1ccc(C(C)C)cc1CN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)C1=O ZINC000101091275 554582539 /nfs/dbraw/zinc/58/25/39/554582539.db2.gz FAQSBFYMTGRQFB-MHZLTWQESA-N 0 0 537.410 5.797 50 5 KKBARN COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)c([C@H](C)O)c4C)c([C@@H](C)O)c3C ZINC000101098566 554585536 /nfs/dbraw/zinc/58/55/36/554585536.db2.gz IPZCRVPHNHUAAF-YADHBBJMSA-N 0 0 626.754 6.421 50 5 KKBARN C[C@@H](c1ccccc1)n1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000101116718 554643150 /nfs/dbraw/zinc/64/31/50/554643150.db2.gz FHRWEQUSBUPGBF-PANRORFQSA-N 0 0 603.660 6.587 50 5 KKBARN O=C(c1ccccc1)n1nc(-c2cccc(Br)c2)o/c(=N/Nc2ccc([N+](=O)[O-])cc2)c1=S ZINC000101127483 554646092 /nfs/dbraw/zinc/64/60/92/554646092.db2.gz WQXZAQBWTNAJOR-LKUDQCMESA-N 0 0 524.356 5.160 50 5 KKBARN O=C(NCc1ccccc1Cl)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(-c1ccccc1)c2=O ZINC000101179562 554666024 /nfs/dbraw/zinc/66/60/24/554666024.db2.gz CRECSZSXQWQEQU-UHFFFAOYSA-N 0 0 557.031 6.170 50 5 KKBARN Cc1cc(C)cc(NC(=O)c2ccc3c(c2)nc(SCc2cccc([N+](=O)[O-])c2)n(CCc2ccccc2)c3=O)c1 ZINC000101179772 554666190 /nfs/dbraw/zinc/66/61/90/554666190.db2.gz YNTPHADIZQDSIJ-UHFFFAOYSA-N 0 0 564.667 6.709 50 5 KKBARN Cc1c(C(=O)NC2CCCCC2)sc2nc(SCc3cccc([N+](=O)[O-])c3)n(Cc3ccccc3)c(=O)c12 ZINC000101180087 554666615 /nfs/dbraw/zinc/66/66/15/554666615.db2.gz NYCDHGRWRWJGDV-UHFFFAOYSA-N 0 0 548.690 6.078 50 5 KKBARN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccco1)[C@]21C(=O)Nc2ccccc21 ZINC000101208986 554678041 /nfs/dbraw/zinc/67/80/41/554678041.db2.gz IIGHFBBSFNYSHR-QODLHPCFSA-N 0 0 545.551 5.434 50 5 KKBARN Cc1ccc(C)c(CN2c3cc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)ccc3[S@@](=O)c3ccccc3C2=O)c1 ZINC000101454859 554776786 /nfs/dbraw/zinc/77/67/86/554776786.db2.gz YXIRAYBMHAGQPN-VZUYHUTRSA-N 0 0 594.693 5.501 50 5 KKBARN CC(C)c1ccc(-n2ncc(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000101481216 554784144 /nfs/dbraw/zinc/78/41/44/554784144.db2.gz KGRRCHQVAGRNME-UHFFFAOYSA-N 0 0 568.074 6.924 50 5 KKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3c(Br)cc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)c1 ZINC000101510827 554792594 /nfs/dbraw/zinc/79/25/94/554792594.db2.gz ZWRJAGWJJWZENT-UNMCSNQZSA-N 0 0 529.188 6.362 50 5 KKBARN COc1cccc(-c2nc3ccc(-c4ccc(C(C)=O)cc4)cn3c2CN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000101619744 554807630 /nfs/dbraw/zinc/80/76/30/554807630.db2.gz FMHCDJMGUGGNDH-UHFFFAOYSA-N 0 0 589.652 5.746 50 5 KKBARN O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000101637158 554813384 /nfs/dbraw/zinc/81/33/84/554813384.db2.gz ZTPZMJYZMRDYQR-UHFFFAOYSA-N 0 0 617.083 5.204 50 5 KKBARN O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@@]2=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000101637541 554813630 /nfs/dbraw/zinc/81/36/30/554813630.db2.gz RPQIEBOIGNWHLJ-HUESYALOSA-N 0 0 601.084 5.538 50 5 KKBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@@]2=O ZINC000101640431 554814288 /nfs/dbraw/zinc/81/42/88/554814288.db2.gz PSEKPNQEVCPJLZ-DIPNUNPCSA-N 0 0 531.977 5.828 50 5 KKBARN O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1ccc(N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1 ZINC000101639867 554814291 /nfs/dbraw/zinc/81/42/91/554814291.db2.gz XCXCQIIAHLTAPD-HDICACEKSA-N 0 0 549.933 5.211 50 5 KKBARN CC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000101658079 554820244 /nfs/dbraw/zinc/82/02/44/554820244.db2.gz ACRMVVAQSHNTOO-NDEPHWFRSA-N 0 0 528.996 6.026 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000101670228 554823551 /nfs/dbraw/zinc/82/35/51/554823551.db2.gz SUUWPAJIUSSOMG-UUQNIDNHSA-N 0 0 576.008 6.104 50 5 KKBARN CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000101670617 554824023 /nfs/dbraw/zinc/82/40/23/554824023.db2.gz NYRYWQSYAOLPJN-XJUOHMSHSA-N 0 0 588.798 5.166 50 5 KKBARN O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN21 ZINC000101671591 554825129 /nfs/dbraw/zinc/82/51/29/554825129.db2.gz UYWKKVIQGBEANC-TVNXZVQQSA-N 0 0 559.553 5.716 50 5 KKBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000101673678 554827330 /nfs/dbraw/zinc/82/73/30/554827330.db2.gz LOXKQPFLISBJHP-GSLIJJQTSA-N 0 0 590.386 5.276 50 5 KKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(-c5ccccc5)cc4)cs3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000101728726 554833184 /nfs/dbraw/zinc/83/31/84/554833184.db2.gz VAJDBERCOBTIRR-WJOKGBTCSA-N 0 0 530.653 8.358 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000101748592 554834442 /nfs/dbraw/zinc/83/44/42/554834442.db2.gz ZAWGLCLQVKENCN-UHFFFAOYSA-N 0 0 609.627 5.380 50 5 KKBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1C(C)(C)C ZINC000101748598 554834449 /nfs/dbraw/zinc/83/44/49/554834449.db2.gz GPOCQIWOIXZDPR-UHFFFAOYSA-N 0 0 597.616 5.284 50 5 KKBARN CC(C)(C)c1ccc2[nH]c3c(cc(NCCN4CCN(c5ccccc5)CC4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000101756001 554835766 /nfs/dbraw/zinc/83/57/66/554835766.db2.gz NMLWSXIGCIOTCX-UHFFFAOYSA-N 0 0 572.709 6.473 50 5 KKBARN CCC1C2CCC(C2)C1NC(=O)CSc1nc2ccc(Br)cc2c2nc(=O)c(-c3ccc(F)cc3)nn12 ZINC000101875586 554845762 /nfs/dbraw/zinc/84/57/62/554845762.db2.gz ZMDXPOQWZLPTNJ-YZQOHXRLSA-N 0 0 582.499 5.239 50 5 KKBARN CC(C)CN1C(=O)C(Nc2ccc(C(C)C)cc2)=C(Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C1=O ZINC000101977359 554863131 /nfs/dbraw/zinc/86/31/31/554863131.db2.gz SJRIDVVEDQYXAU-UHFFFAOYSA-N 0 0 558.660 6.411 50 5 KKBARN CC[C@@H](C)NC(=O)c1nn(-c2cc(C)ccc2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N[C@H](C)CC)c1C ZINC000102033257 554868367 /nfs/dbraw/zinc/86/83/67/554868367.db2.gz MYFLQHMGTCBYTH-RTBURBONSA-N 0 0 557.673 5.103 50 5 KKBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)Nc2cccc(C)c2)nn1-c1ccc(C)cc1 ZINC000102034137 554868583 /nfs/dbraw/zinc/86/85/83/554868583.db2.gz MKUHELQWCIJPBB-HXUWFJFHSA-N 0 0 577.663 5.827 50 5 KKBARN COc1cc(-c2nc(NC(C)=O)c3c(=O)oc4ccccc4c3n2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000102048211 554870434 /nfs/dbraw/zinc/87/04/34/554870434.db2.gz PSLCIHVLBJTCAV-UHFFFAOYSA-N 0 0 538.560 5.005 50 5 KKBARN COc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4cccc(C)c4)cnn3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102120420 554883565 /nfs/dbraw/zinc/88/35/65/554883565.db2.gz ZMLIQPDLKRJEHK-AREMUKBSSA-N 0 0 538.564 5.288 50 5 KKBARN Cc1cccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccc(C)cc2C)[C@@H]3c2ccccc2[N+](=O)[O-])c1 ZINC000102120502 554883596 /nfs/dbraw/zinc/88/35/96/554883596.db2.gz BECJXIYPJJFXJF-MHZLTWQESA-N 0 0 536.592 5.896 50 5 KKBARN Cc1ccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccc(C)cc2C)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102120910 554883755 /nfs/dbraw/zinc/88/37/55/554883755.db2.gz NWMSTVLVYQVMLN-HHHXNRCGSA-N 0 0 536.592 5.896 50 5 KKBARN Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000102133036 554887057 /nfs/dbraw/zinc/88/70/57/554887057.db2.gz NVEPKGDAOBOXKP-UHFFFAOYSA-N 0 0 558.010 6.248 50 5 KKBARN CCOc1cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[C@@H](C(C)(C)CC)C4)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000102156032 554889911 /nfs/dbraw/zinc/88/99/11/554889911.db2.gz GGTNJFFKTJXNLZ-WGDIFIGCSA-N 0 0 580.663 7.726 50 5 KKBARN Cc1ccc(C(=O)Nc2ccc(-n3nc(OCC(C)C)nc3-c3ccc(Cl)c(Cl)c3)cc2)cc1[N+](=O)[O-] ZINC000102178136 554893333 /nfs/dbraw/zinc/89/33/33/554893333.db2.gz ROEIQESCXMNBRN-UHFFFAOYSA-N 0 0 540.407 6.745 50 5 KKBARN COc1cc([C@@H]2OC(c3cccc(Br)c3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000102182041 554893539 /nfs/dbraw/zinc/89/35/39/554893539.db2.gz RJCACKXHTQNEOX-QHCPKHFHSA-N 0 0 557.313 5.306 50 5 KKBARN O=C(c1cc(Cl)ccc1[N+](=O)[O-])N(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1c(Cl)cccc1Cl ZINC000102227145 554899532 /nfs/dbraw/zinc/89/95/32/554899532.db2.gz OKBCPRUXGRMPMU-UHFFFAOYSA-N 0 0 529.119 6.604 50 5 KKBARN O=C(c1cc(Cl)ccc1[N+](=O)[O-])N(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1 ZINC000102226744 554899550 /nfs/dbraw/zinc/89/95/50/554899550.db2.gz QCAXMYKJUYFBIH-UHFFFAOYSA-N 0 0 528.226 6.316 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc21 ZINC000102280183 554906896 /nfs/dbraw/zinc/90/68/96/554906896.db2.gz FZZQKFVPWOQBTK-OAHLLOKOSA-N 0 0 550.365 5.765 50 5 KKBARN CC(C)c1ccc(C2=NN(c3ccccc3)[C@]3(C=C2)SC(C(=O)c2ccccc2)=NN3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102402041 554919994 /nfs/dbraw/zinc/91/99/94/554919994.db2.gz GSKMSRNUDWDMFH-XIFFEERXSA-N 0 0 573.678 7.602 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1 ZINC000102402072 554920083 /nfs/dbraw/zinc/92/00/83/554920083.db2.gz ZRPOUYMHYFIOPZ-YTTGMZPUSA-N 0 0 561.667 7.257 50 5 KKBARN O=[N+]([O-])c1cccc(C2=CSC3=NC4=C(CCC/C4=C/c4ccc(OC(F)F)cc4)[C@H](c4ccc(OC(F)F)cc4)N23)c1 ZINC000102424334 554925611 /nfs/dbraw/zinc/92/56/11/554925611.db2.gz YIUGADJIEZPSNK-OTECNADQSA-N 0 0 609.601 8.777 50 5 KKBARN COc1ccc(-c2nc3c([nH]2)c2cc(I)ccc2c2ccc(I)cc32)cc1O ZINC000102442381 554930041 /nfs/dbraw/zinc/93/00/41/554930041.db2.gz ODNRIWHAHGPLJB-UHFFFAOYSA-N 0 0 592.174 6.460 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3N=C(Nc3ccc(F)c(Cl)c3)C1=N2 ZINC000102444071 554930290 /nfs/dbraw/zinc/93/02/90/554930290.db2.gz JPTHRKBBYWYOFR-NDEPHWFRSA-N 0 0 578.007 7.677 50 5 KKBARN O=[N+]([O-])c1ccc(C2=CSC3=NC4=C(CCC/C4=C\c4ccc(OC(F)F)cc4)[C@H](c4ccc(OC(F)F)cc4)N23)cc1 ZINC000102451781 554932540 /nfs/dbraw/zinc/93/25/40/554932540.db2.gz AGKBGYGLVIJTDB-ANWZYTIRSA-N 0 0 609.601 8.777 50 5 KKBARN O=[N+]([O-])c1ccc(C2=CSC3=NC4=C(CCC/C4=C/c4ccc(OC(F)F)cc4)[C@H](c4ccc(OC(F)F)cc4)N23)cc1 ZINC000102451778 554932555 /nfs/dbraw/zinc/93/25/55/554932555.db2.gz 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O=c1/c(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)sc2n1[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000102654854 554998013 /nfs/dbraw/zinc/99/80/13/554998013.db2.gz LNULDUDMECLROO-YVBHXKDBSA-N 0 0 600.483 6.794 50 5 KKBARN O=c1/c(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000102654858 554998045 /nfs/dbraw/zinc/99/80/45/554998045.db2.gz LNULDUDMECLROO-VPHSIRQSSA-N 0 0 600.483 6.794 50 5 KKBARN O=c1/c(=C\c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000102660323 555000224 /nfs/dbraw/zinc/00/02/24/555000224.db2.gz QEFSHYHSPJJGHV-SELCLYCASA-N 0 0 620.618 6.067 50 5 KKBARN CCc1cc2c(cc1OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)oc(C(F)(F)F)c(Oc1ccc([N+](=O)[O-])cc1)c2=O ZINC000102674876 555003476 /nfs/dbraw/zinc/00/34/76/555003476.db2.gz OJYJXYOQSWKPPO-FQEVSTJZSA-N 0 0 608.566 6.920 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102744265 555035515 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COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@@]2=O ZINC000102791918 555069300 /nfs/dbraw/zinc/06/93/00/555069300.db2.gz YCNHXAVLKAKAIG-LDLOPFEMSA-N 0 0 562.003 5.836 50 5 KKBARN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccc(Cl)cc1)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@]21C(=O)Nc2ccccc21 ZINC000102870164 555100125 /nfs/dbraw/zinc/10/01/25/555100125.db2.gz UTSKPBSVUGXZSY-WFPUBZAHSA-N 0 0 590.035 6.494 50 5 KKBARN CCOC(=O)c1ccc(NC(=S)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102872143 555102723 /nfs/dbraw/zinc/10/27/23/555102723.db2.gz FZVDDDUPUBGYBU-MUUNZHRXSA-N 0 0 570.671 7.434 50 5 KKBARN O=C(c1cccs1)[C@@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000102893263 555130554 /nfs/dbraw/zinc/13/05/54/555130554.db2.gz LRNYNWZTGLBQKI-ANOKCIKSSA-N 0 0 582.037 6.166 50 5 KKBARN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccncc1)[C@]21C(=O)Nc2ccccc21 ZINC000102893834 555131685 /nfs/dbraw/zinc/13/16/85/555131685.db2.gz ZMPULFICGYXEER-UUQNIDNHSA-N 0 0 556.578 5.236 50 5 KKBARN O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102894975 555133561 /nfs/dbraw/zinc/13/35/61/555133561.db2.gz BWYFQTHFDLOHJB-YPKYBTACSA-N 0 0 585.572 6.018 50 5 KKBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102896316 555135954 /nfs/dbraw/zinc/13/59/54/555135954.db2.gz LBNYTRPIGAZBEM-NHKHRBQYSA-N 0 0 579.565 5.182 50 5 KKBARN CCCCCCNC(=O)c1c2nc3ccccc3nc2n(Cc2ccccc2)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000102896174 555135991 /nfs/dbraw/zinc/13/59/91/555135991.db2.gz HRHSOFYTOJNJAP-VHEBQXMUSA-N 0 0 576.657 6.503 50 5 KKBARN CC(C)(C)c1ccc(C(=O)Oc2cn(CCc3ccccc3)c3nc(-c4ccc(C(C)(C)C)cc4)n4c5ccccc5nc4c23)cc1 ZINC000102896696 555136903 /nfs/dbraw/zinc/13/69/03/555136903.db2.gz WAAXITNYWRRNTE-UHFFFAOYSA-N 0 0 620.797 9.561 50 5 KKBARN Cc1c2c(c(C)n1-c1ccc(C)cc1)[P@](=O)(Nc1ccc([N+](=O)[O-])cc1Br)N(c1ccccc1)N=C2 ZINC000102937820 555165948 /nfs/dbraw/zinc/16/59/48/555165948.db2.gz MDSKPJXWSUKGNG-BHVANESWSA-N 0 0 564.380 6.858 50 5 KKBARN CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000102966424 555180217 /nfs/dbraw/zinc/18/02/17/555180217.db2.gz UGLROAJLRLVFGL-UHFFFAOYSA-N 0 0 545.706 5.104 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)NC1CCC(CC2CCC(NC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000102967452 555180363 /nfs/dbraw/zinc/18/03/63/555180363.db2.gz OXHBIEOQNFSAES-UHFFFAOYSA-N 0 0 538.605 5.954 50 5 KKBARN O=C(COc1ccccc1F)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102975387 555185364 /nfs/dbraw/zinc/18/53/64/555185364.db2.gz CUGWAOBSKLDCJW-USEOWCDNSA-N 0 0 530.512 5.844 50 5 KKBARN COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000102979654 555187382 /nfs/dbraw/zinc/18/73/82/555187382.db2.gz MDFUAEVLYTZLFK-KETZHDHUSA-N 0 0 602.043 6.875 50 5 KKBARN COc1cc2c(cc1NC(=O)[C@@H](C)N1CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC1)oc1ccccc12 ZINC000102987554 555191377 /nfs/dbraw/zinc/19/13/77/555191377.db2.gz FEUXSHLLGPZATO-MRXNPFEDSA-N 0 0 542.514 5.671 50 5 KKBARN O=C(CN(c1ccc(SC(F)F)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)N1CCCCCC1 ZINC000102996125 555195806 /nfs/dbraw/zinc/19/58/06/555195806.db2.gz XERLEMOXNVHMPY-UHFFFAOYSA-N 0 0 534.006 5.161 50 5 KKBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1NC(c1ccccc1)c1ccccc1 ZINC000103005592 555203691 /nfs/dbraw/zinc/20/36/91/555203691.db2.gz OCFJIFOWELQZFM-UHFFFAOYSA-N 0 0 527.524 6.616 50 5 KKBARN Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2ccc(Cl)cc2)n1 ZINC000103053981 555235863 /nfs/dbraw/zinc/23/58/63/555235863.db2.gz IDEHVSDRSVTTQW-UHFFFAOYSA-N 0 0 580.066 5.225 50 5 KKBARN C[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4Cl)n(-c4ccc(Cl)cc4)c(=O)c32)C1 ZINC000103055684 555237202 /nfs/dbraw/zinc/23/72/02/555237202.db2.gz WDWCWEFVFUWWOB-CYBMUJFWSA-N 0 0 575.499 6.518 50 5 KKBARN Cc1cccc(CSc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2-c2ccc(Cl)cc2Cl)c1 ZINC000103059400 555239660 /nfs/dbraw/zinc/23/96/60/555239660.db2.gz CIBNGKFNKNYFCP-UHFFFAOYSA-N 0 0 542.448 6.321 50 5 KKBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 ZINC000103060687 555241991 /nfs/dbraw/zinc/24/19/91/555241991.db2.gz WXDIRWQFXYJAIR-PMERELPUSA-N 0 0 548.599 5.883 50 5 KKBARN CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1cccc(C)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000103067772 555248057 /nfs/dbraw/zinc/24/80/57/555248057.db2.gz QRMXLBJEHVKPTK-PMERELPUSA-N 0 0 537.620 6.464 50 5 KKBARN COCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000103073283 555252875 /nfs/dbraw/zinc/25/28/75/555252875.db2.gz AJYPJHNEFUECEH-QFIPXVFZSA-N 0 0 560.554 5.142 50 5 KKBARN COc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2cccc(C)c2)CCC4)c(C)cc1[N+](=O)[O-] ZINC000103079408 555258115 /nfs/dbraw/zinc/25/81/15/555258115.db2.gz QDKTVCWRXMZTHL-UHFFFAOYSA-N 0 0 536.635 5.200 50 5 KKBARN CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)nnc2-c2c[nH]c3ccccc32)cc1 ZINC000103080717 555259454 /nfs/dbraw/zinc/25/94/54/555259454.db2.gz HFRSVLWIOLJMOJ-UHFFFAOYSA-N 0 0 532.557 5.592 50 5 KKBARN COCCN(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103085446 555264017 /nfs/dbraw/zinc/26/40/17/555264017.db2.gz TUMZASJTHVYLIT-NTEUORMPSA-N 0 0 564.538 5.070 50 5 KKBARN Cc1ccc(S(=O)(=O)N2CCN(Cc3c(-c4ccccc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn43)CC2)cc1 ZINC000103087241 555265854 /nfs/dbraw/zinc/26/58/54/555265854.db2.gz MOKPMEHNJLOIMB-UHFFFAOYSA-N 0 0 567.671 5.391 50 5 KKBARN COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2CN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000103087433 555266104 /nfs/dbraw/zinc/26/61/04/555266104.db2.gz NXIZMUZUAGYFOU-UHFFFAOYSA-N 0 0 592.612 5.451 50 5 KKBARN CC(C)c1ccccc1-n1c(=O)c2ccccc2nc1SCC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000103087473 555266236 /nfs/dbraw/zinc/26/62/36/555266236.db2.gz PSOUDDVRGUNESG-UHFFFAOYSA-N 0 0 542.539 6.167 50 5 KKBARN Cc1ccc(NC(=O)[C@@H](Sc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)c2ccccc2)c([N+](=O)[O-])c1 ZINC000103090380 555269353 /nfs/dbraw/zinc/26/93/53/555269353.db2.gz WCNZCPDKPYMDBE-SANMLTNESA-N 0 0 557.582 6.901 50 5 KKBARN CCCCN1C(=O)N[C@@H](c2cccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)c2)C(C(=O)OCC)=C1c1ccccc1 ZINC000103091664 555270453 /nfs/dbraw/zinc/27/04/53/555270453.db2.gz GPAMISSCBZOOCF-REWYKRGBSA-N 0 0 568.630 6.088 50 5 KKBARN C[C@@H](OC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000103092297 555271407 /nfs/dbraw/zinc/27/14/07/555271407.db2.gz BHLLDUXRXSANNV-CQSZACIVSA-N 0 0 554.784 6.410 50 5 KKBARN COc1cccc(NC(=O)[C@@H](Sc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2ccccc2)c1 ZINC000103104210 555281559 /nfs/dbraw/zinc/28/15/59/555281559.db2.gz YNXMMKYKFTVHFQ-SANMLTNESA-N 0 0 538.585 5.775 50 5 KKBARN COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)c2c3ccccc3cc3ccccc32)cc1 ZINC000103106931 555283356 /nfs/dbraw/zinc/28/33/56/555283356.db2.gz MWSYWTVXGILFCG-UUWRZZSWSA-N 0 0 564.641 7.690 50 5 KKBARN O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 ZINC000103117304 555288867 /nfs/dbraw/zinc/28/88/67/555288867.db2.gz OKFBKUZRCISHQN-CFLOACSOSA-N 0 0 537.403 5.887 50 5 KKBARN O=C(COC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1)c1c[nH]c2ccccc21 ZINC000103132666 555302164 /nfs/dbraw/zinc/30/21/64/555302164.db2.gz DVSPGMUQSWEVDW-UHFFFAOYSA-N 0 0 519.469 5.070 50 5 KKBARN COc1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000103136104 555306074 /nfs/dbraw/zinc/30/60/74/555306074.db2.gz DZMUZUFSSGVQHT-UHFFFAOYSA-N 0 0 539.755 5.938 50 5 KKBARN Cc1nn(-c2ccc(F)cc2)c2nc(Cc3ccc(C)cc3)nc(N3CCCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)c12 ZINC000103138867 555308624 /nfs/dbraw/zinc/30/86/24/555308624.db2.gz 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/nfs/dbraw/zinc/33/57/20/555335720.db2.gz GTEAEFCIPBWXAL-WJOKGBTCSA-N 0 0 603.679 7.474 50 5 KKBARN CC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1cccc(Cl)c1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103209631 555339653 /nfs/dbraw/zinc/33/96/53/555339653.db2.gz OVDMKOBLWAJQTH-PKEUNGKYSA-N 0 0 555.034 6.425 50 5 KKBARN COc1ccc(/C=C\C(=O)Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)cc1COc1ccc(Br)cc1 ZINC000103257279 555345966 /nfs/dbraw/zinc/34/59/66/555345966.db2.gz VDOZOFKAWRBVLU-DXNYSGJVSA-N 0 0 609.860 8.043 50 5 KKBARN Cc1nn(-c2ccc(F)cc2)c2nc(CC3CCCCC3)nc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)CC3)c12 ZINC000103277884 555350026 /nfs/dbraw/zinc/35/00/26/555350026.db2.gz UGHZWUNQSGJQDA-UHFFFAOYSA-N 0 0 592.075 5.910 50 5 KKBARN O=[N+]([O-])c1ccc(-c2nc3ccc(-c4cccc(Cl)c4)cn3c2CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000103360236 555364687 /nfs/dbraw/zinc/36/46/87/555364687.db2.gz CVDYCJIUUDCFTD-UHFFFAOYSA-N 0 0 622.534 6.390 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(Cl)cc1)NCCN1CCOCC1 ZINC000103365624 555365850 /nfs/dbraw/zinc/36/58/50/555365850.db2.gz JFPNYTZQKCZDQI-SANMLTNESA-N 0 0 547.055 5.222 50 5 KKBARN CO[C@@H]1CCC[C@@H](C(=O)N2CCN(Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)C1 ZINC000103371820 555367263 /nfs/dbraw/zinc/36/72/63/555367263.db2.gz NNTZKQONVOSKGK-UFHPHHKVSA-N 0 0 621.660 6.445 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103389143 555375444 /nfs/dbraw/zinc/37/54/44/555375444.db2.gz HHZZZZPCRQQUGL-UHFFFAOYSA-N 0 0 603.576 6.692 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103398040 555384181 /nfs/dbraw/zinc/38/41/81/555384181.db2.gz OAVJOQZFQMDXLI-UHFFFAOYSA-N 0 0 585.586 6.553 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103398238 555384672 /nfs/dbraw/zinc/38/46/72/555384672.db2.gz 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COc1ccccc1S(=O)(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103428466 555411023 /nfs/dbraw/zinc/41/10/23/555411023.db2.gz KEVFLHMTXGHMBY-UHFFFAOYSA-N 0 0 583.670 5.092 50 5 KKBARN CO[C@@H]1CCC[C@@H](C(=O)N2CCN(Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C)c5)cn43)CC2)C1 ZINC000103428581 555411406 /nfs/dbraw/zinc/41/14/06/555411406.db2.gz OGWZMYMMCGRZAU-GGXMVOPNSA-N 0 0 567.690 5.734 50 5 KKBARN Cc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(CN4CCN(S(=O)(=O)c5cc([N+](=O)[O-])ccc5Cl)CC4)n3c2)c1 ZINC000103428595 555411423 /nfs/dbraw/zinc/41/14/23/555411423.db2.gz CQEFJIAEQAMLNV-UHFFFAOYSA-N 0 0 620.106 6.184 50 5 KKBARN O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccc(Cl)cc2)c1)NCCN1CCOCC1 ZINC000103428772 555411697 /nfs/dbraw/zinc/41/16/97/555411697.db2.gz YEMNDZAREITVCO-VWLOTQADSA-N 0 0 549.027 5.492 50 5 KKBARN O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccc(Cl)cc2)c1)NCCN1CCOCC1 ZINC000103428770 555411739 /nfs/dbraw/zinc/41/17/39/555411739.db2.gz 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555418599 /nfs/dbraw/zinc/41/85/99/555418599.db2.gz WDLASLAWAZSOAN-UHFFFAOYSA-N 0 0 530.606 5.596 50 5 KKBARN COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103552448 555444425 /nfs/dbraw/zinc/44/44/25/555444425.db2.gz FCQOIALZWRCTEL-IEMSDXTESA-N 0 0 585.616 5.850 50 5 KKBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCc2ccccc2)/c1=N\C(=O)C(c1ccccc1)c1ccccc1 ZINC000103629743 555459361 /nfs/dbraw/zinc/45/93/61/555459361.db2.gz XRJJKFOLZZYHOJ-GUPKEBGXSA-N 0 0 582.660 5.328 50 5 KKBARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253537499 560039918 /nfs/dbraw/zinc/03/99/18/560039918.db2.gz HWWNKOPGLSAYEI-DUTSDEEBSA-N 0 0 535.769 9.162 50 5 biogenic,in-vitro KKBARN O=C1CS[C@]2(C(=O)N(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)[C@H]1c1cccc(Cl)c1 ZINC000104161940 571375783 /nfs/dbraw/zinc/37/57/83/571375783.db2.gz DMCKDAMGSRUZGA-UPVQGACJSA-N 0 0 532.927 6.109 50 5 KKBARN O=C1CS[C@@]2(C(=O)N(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)[C@H]1c1cccc(Cl)c1 ZINC000104161935 571375835 /nfs/dbraw/zinc/37/58/35/571375835.db2.gz DMCKDAMGSRUZGA-LADGPHEKSA-N 0 0 532.927 6.109 50 5 KKBARN COCCOC(=O)c1c(C)n(CCNc2ccc(C(F)(F)F)c([N+](=O)[O-])c2)c2c1cc(O)c1ccccc21 ZINC000104494769 571381300 /nfs/dbraw/zinc/38/13/00/571381300.db2.gz FHUFGQQQQQKLKW-UHFFFAOYSA-N 0 0 531.487 5.651 50 5 KKBARN CCN(CC)[P@@](/C=C1/N(C)c2ccccc2C1(C)C)(=Nc1ccccc1[N+](=O)[O-])c1ccc2c(c1)c1ccccc1n2CC ZINC000105463240 571404956 /nfs/dbraw/zinc/40/49/56/571404956.db2.gz SRXINHHOJLVBFX-ZIPXEJGUSA-N 0 0 605.723 9.407 50 5 KKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000105623750 571407940 /nfs/dbraw/zinc/40/79/40/571407940.db2.gz SKNOFRYXERVLQU-CFRMEGHHSA-N 0 0 542.972 6.602 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H](c3ccc(Cl)cc3)[C@@H]2C1 ZINC000105833383 571409003 /nfs/dbraw/zinc/40/90/03/571409003.db2.gz CGSFBXDSQQPERV-JFJBFUCOSA-N 0 0 520.416 7.584 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000105979343 571409686 /nfs/dbraw/zinc/40/96/86/571409686.db2.gz NQONIKUBZAPVGP-UUYOSTAYSA-N 0 0 573.396 6.321 50 5 KKBARN CCOc1cc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000105990107 571410092 /nfs/dbraw/zinc/41/00/92/571410092.db2.gz GRKVKYDAHGSZLD-RGSZASNESA-N 0 0 604.413 5.666 50 5 KKBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000106020943 571410913 /nfs/dbraw/zinc/41/09/13/571410913.db2.gz LBNYTRPIGAZBEM-MPFGFTFXSA-N 0 0 579.565 5.182 50 5 KKBARN Cc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)cc1 ZINC000113563313 571440572 /nfs/dbraw/zinc/44/05/72/571440572.db2.gz ZZOJCORRJXOLKZ-NUYBPMMJSA-N 0 0 606.660 5.737 50 5 KKBARN Cc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)o1 ZINC000113563307 571440610 /nfs/dbraw/zinc/44/06/10/571440610.db2.gz UOYUVAYFFRAZPI-GWWHUTBASA-N 0 0 596.621 5.330 50 5 KKBARN COc1ccc(Nc2nc(/C=C/c3ccc(Br)cc3)c([N+](=O)[O-])c(Nc3ccc(OC)cc3)n2)cc1 ZINC000136655411 571449691 /nfs/dbraw/zinc/44/96/91/571449691.db2.gz KPDXYJCZODKOFB-FZSIALSZSA-N 0 0 548.397 6.822 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4ccc(Br)cc4)CCC[C@@H]3[C@@H]2c2ccc(Br)cc2)n1 ZINC000138357678 571451348 /nfs/dbraw/zinc/45/13/48/571451348.db2.gz DNGFGJMCBHNZBM-BUDRCZIVSA-N 0 0 613.310 6.773 50 5 KKBARN O=[N+]([O-])c1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(Oc3ccc(-c4nc(-c5ccccc5)[nH]c4-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000150346571 571460628 /nfs/dbraw/zinc/46/06/28/571460628.db2.gz GRFXFTDLIUPUHY-UHFFFAOYSA-N 0 0 696.723 10.744 50 5 KKBARN c1csc(-c2c3ccc(n3)c(-c3cccs3)c3ccc([nH]3)c(-c3cccs3)c3ccc([nH]3)c(-c3cccs3)c3ccc2n3)c1 ZINC000150350105 571461770 /nfs/dbraw/zinc/46/17/70/571461770.db2.gz QTBZIEZZDWDDFD-UHFFFAOYSA-N 0 0 638.868 11.784 50 5 KKBARN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(-c2cc(-c3ccc(N4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)cc3)nc(-c3ccccc3)n2)cc1 ZINC000150354135 571462960 /nfs/dbraw/zinc/46/29/60/571462960.db2.gz UAWNQROFPXRCAE-UHFFFAOYSA-N 0 0 688.612 6.895 50 5 KKBARN COc1cc(/C=c2/sc3nc4cc5c(cc4n3c2=O)n(Cc2ccc(Cl)cc2Cl)c(=O)n5Cc2ccc(Cl)cc2Cl)cc(OC)c1OC ZINC000150359558 571463605 /nfs/dbraw/zinc/46/36/05/571463605.db2.gz NZYUCXAIHZEGRB-WXMAUWIXSA-N 0 0 742.468 7.309 50 5 KKBARN CCOc1ccc2c(c1)C1=C(SC(C(=O)OC)=C(C(=O)OC)C13SC(C(=O)OC)=C(C(=O)OC)S3)C(C)(C)N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000150360274 571463719 /nfs/dbraw/zinc/46/37/19/571463719.db2.gz BSJZLRZFQMTKGN-UHFFFAOYSA-N 0 0 777.251 5.878 50 5 KKBARN O=c1/c(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000150365834 571464651 /nfs/dbraw/zinc/46/46/51/571464651.db2.gz ANHSREGKDXIPKV-KOHOJCOXSA-N 0 0 668.544 6.708 50 5 KKBARN Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5cccc(C(F)(F)F)c5)cc([N+](=O)[O-])c4)c(Cl)c3n2)cc1 ZINC000150368569 571465382 /nfs/dbraw/zinc/46/53/82/571465382.db2.gz XYKTVCXRPQVWOL-UHFFFAOYSA-N 0 0 635.908 8.349 50 5 KKBARN O=C1S/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000150385284 571468664 /nfs/dbraw/zinc/46/86/64/571468664.db2.gz JFLHTLQHHUOIEI-UFFVCSGVSA-N 0 0 624.347 7.313 50 5 KKBARN O=C(CSc1nnc2c3c4c(sc3n3c(SCC(=O)Nc5ccc(Br)cc5)nnc3n12)CCCC4)Nc1ccc(Br)cc1 ZINC000150385955 571469053 /nfs/dbraw/zinc/46/90/53/571469053.db2.gz WSCGVAPQMCHTEA-UHFFFAOYSA-N 0 0 758.547 6.852 50 5 KKBARN CC1=C(C(=O)OCc2ccccc2)C(c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C(C(=O)OCc2ccccc2)=C(C)N1 ZINC000150386563 571469385 /nfs/dbraw/zinc/46/93/85/571469385.db2.gz OGKUEMNHFGODIB-UHFFFAOYSA-N 0 0 640.696 7.169 50 5 KKBARN Cc1cccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000150387670 571470271 /nfs/dbraw/zinc/47/02/71/571470271.db2.gz RVLCUCJHRLHLCY-MHZLTWQESA-N 0 0 655.737 6.085 50 5 KKBARN Cc1ccc(C(=O)N2C=CN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])[C@H]2c2nccn2-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000150389120 571471549 /nfs/dbraw/zinc/47/15/49/571471549.db2.gz AOICIONDLZDRBG-RUZDIDTESA-N 0 0 632.477 7.167 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1Cc1ccccc1)CCCC2 ZINC000150390198 571472574 /nfs/dbraw/zinc/47/25/74/571472574.db2.gz RACVUFWYPXWVJT-UHFFFAOYSA-N 0 0 648.767 5.321 50 5 KKBARN CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)c(C(=O)OCC)c1C ZINC000150391020 571473340 /nfs/dbraw/zinc/47/33/40/571473340.db2.gz LDMYFXHIIZESRY-IBGZPJMESA-N 0 0 680.765 5.007 50 5 KKBARN CC1(C)c2ccccc2N(Cc2ccc(CN3c4ccccc4C(C)(C)[C@@]34C=Cc3cc([N+](=O)[O-])cc(CO)c3O4)cc2)[C@]12C=Cc1cc([N+](=O)[O-])cc(CO)c1O2 ZINC000150391201 571473477 /nfs/dbraw/zinc/47/34/77/571473477.db2.gz KVMWYTUERFDHIP-ZYBCLOSLSA-N 0 0 778.862 8.687 50 5 KKBARN CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2Cc2ccccc2)c(C(=O)OCC)c1C ZINC000150391285 571473537 /nfs/dbraw/zinc/47/35/37/571473537.db2.gz QTCXLABIYKISRU-FQEVSTJZSA-N 0 0 694.792 5.316 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nnc(CNC(=O)c3cccc(OC)c3)n1-c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000150393698 571475150 /nfs/dbraw/zinc/47/51/50/571475150.db2.gz XETVBZOXWSZBKG-SFHVURJKSA-N 0 0 664.766 5.350 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1CCc1ccccc1)CCC2 ZINC000150394194 571475538 /nfs/dbraw/zinc/47/55/38/571475538.db2.gz REOPGKGRTILSRF-LJQANCHMSA-N 0 0 648.767 5.205 50 5 KKBARN COc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc(I)c1OCc1cccc(Br)c1 ZINC000150395459 571475929 /nfs/dbraw/zinc/47/59/29/571475929.db2.gz CZAZGQQOUBKIMM-UKWGHVSLSA-N 0 0 669.653 6.547 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C(c2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)(C(F)(F)F)C(F)(F)F)cc1 ZINC000150399080 571477573 /nfs/dbraw/zinc/47/75/73/571477573.db2.gz QHSZTAMKRZCBAS-UHFFFAOYSA-N 0 0 722.467 7.235 50 5 KKBARN O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2[N+](=O)[O-])c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl ZINC000150408904 571481226 /nfs/dbraw/zinc/48/12/26/571481226.db2.gz BOFGEYWTICQWJW-UHFFFAOYSA-N 0 0 634.259 8.212 50 5 KKBARN CCC(C)(c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000150410132 571482573 /nfs/dbraw/zinc/48/25/73/571482573.db2.gz JZAWOHXOQXOKMT-UHFFFAOYSA-N 0 0 630.522 6.474 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccco4)n3-c3ccc([N+](=O)[O-])cc3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000150410439 571482885 /nfs/dbraw/zinc/48/28/85/571482885.db2.gz NYAILKNWTVHFAY-NDEPHWFRSA-N 0 0 651.705 5.486 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1-c1ccc(F)cc1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 ZINC000150410725 571483082 /nfs/dbraw/zinc/48/30/82/571483082.db2.gz WTNZUOCOSPOWOX-AREMUKBSSA-N 0 0 659.700 5.915 50 5 KKBARN O=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Sc5ccc([N+](=O)[O-])cc5)cc4)cc3C2=O)cc1 ZINC000150411047 571483445 /nfs/dbraw/zinc/48/34/45/571483445.db2.gz XMVREMRIUYRYLG-UHFFFAOYSA-N 0 0 767.801 9.111 50 5 KKBARN Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2cc(C)ccc2C)cc1 ZINC000150411048 571483514 /nfs/dbraw/zinc/48/35/14/571483514.db2.gz UFSZYKNQIPXKJJ-GDLZYMKVSA-N 0 0 665.801 6.562 50 5 KKBARN COc1cccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2cccc(C)c2)c1OC ZINC000150411266 571483577 /nfs/dbraw/zinc/48/35/77/571483577.db2.gz AEIHJJVGTKJNSO-MHZLTWQESA-N 0 0 697.799 5.963 50 5 KKBARN Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2ccccc2)cc1 ZINC000150411323 571483774 /nfs/dbraw/zinc/48/37/74/571483774.db2.gz YZFZIZIIHKYGNX-NDEPHWFRSA-N 0 0 651.774 6.254 50 5 KKBARN O=[N+]([O-])c1cc(-c2nnc(-c3ccc(Oc4ccc(-c5nnc(-c6cc([N+](=O)[O-])cc([N+](=O)[O-])c6)o5)cc4)cc3)o2)cc([N+](=O)[O-])c1 ZINC000150414596 571485077 /nfs/dbraw/zinc/48/50/77/571485077.db2.gz SZZHKVHWVMYDSY-UHFFFAOYSA-N 0 0 638.465 6.546 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@H]2C(=O)N1c1ccccc1I ZINC000150415431 571485505 /nfs/dbraw/zinc/48/55/05/571485505.db2.gz WCMTWYVEPIEPRK-UBFVSLLYSA-N 0 0 623.428 5.979 50 5 KKBARN O=C(C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1)c1ccccc1 ZINC000150416787 571486121 /nfs/dbraw/zinc/48/61/21/571486121.db2.gz SNCGARMUSVTZIT-UUWRZZSWSA-N 0 0 660.553 8.190 50 5 KKBARN CC(C)(C)[C@H]1CCc2c(sc3c2c2nnc(SCc4ccc5c(c4)OCO5)n2c2nnc(SCc4ccc5c(c4)OCO5)n23)C1 ZINC000150424997 571489475 /nfs/dbraw/zinc/48/94/75/571489475.db2.gz BFLYUMFMGMKBTK-IBGZPJMESA-N 0 0 658.831 7.180 50 5 KKBARN O=C(Nc1ccc(S[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1)/C(=C\c1ccc(-c2ccccc2)o1)NC(=O)c1ccccc1 ZINC000150425937 571490199 /nfs/dbraw/zinc/49/01/99/571490199.db2.gz QWGIYXBLCMVMOG-OFMYPBDUSA-N 0 0 694.769 8.737 50 5 KKBARN COc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(C)cc3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150427359 571491530 /nfs/dbraw/zinc/49/15/30/571491530.db2.gz CRSOZDGWTRPGGO-NDEPHWFRSA-N 0 0 667.773 5.954 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N(C1CC1)C(c1ccccc1F)=N2 ZINC000150430367 571493136 /nfs/dbraw/zinc/49/31/36/571493136.db2.gz FRDNQWCQWZZAKY-QLKFWGTOSA-N 0 0 664.476 6.867 50 5 KKBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000150436877 571496374 /nfs/dbraw/zinc/49/63/74/571496374.db2.gz AZARJFNQYOMLRF-FCEKVYKBSA-N 0 0 644.434 5.636 50 5 KKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000150443668 571499409 /nfs/dbraw/zinc/49/94/09/571499409.db2.gz RTKIDHOTPMEWRO-KSEXSDGBSA-N 0 0 685.323 7.720 50 5 KKBARN Cn1ncc(Cl)c1C(=O)Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000150449878 571502131 /nfs/dbraw/zinc/50/21/31/571502131.db2.gz DLKFXFHHWOSJMG-OYRHQHFDSA-N 0 0 652.845 5.015 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1ccc([N+](=O)[O-])cc1Cl ZINC000150450952 571502838 /nfs/dbraw/zinc/50/28/38/571502838.db2.gz SXGDRFSXUNFAPU-UNXLUWIOSA-N 0 0 624.616 6.190 50 5 KKBARN O=C(COC(=O)c1cc(N(CC(=O)Nc2ncc(Cl)cc2Cl)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1O)Nc1ncc(Cl)cc1Cl ZINC000150472493 571509931 /nfs/dbraw/zinc/50/99/31/571509931.db2.gz RXFPLKYUWZYGBM-UHFFFAOYSA-N 0 0 778.798 5.987 50 5 KKBARN O=[N+]([O-])c1cccc(-c2nc3ccc(-c4cccc(C(F)(F)F)c4)cn3c2CN2CCN(S(=O)(=O)c3cccc4cccnc43)CC2)c1 ZINC000150476145 571510913 /nfs/dbraw/zinc/51/09/13/571510913.db2.gz YDLDIKYCXACNNZ-UHFFFAOYSA-N 0 0 672.689 6.650 50 5 KKBARN Cc1nn(-c2ccccc2)c2nc(Cc3ccc(C)cc3)nc(N3CCCN(S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)c12 ZINC000150477552 571511239 /nfs/dbraw/zinc/51/12/39/571511239.db2.gz GLGBUOICCSIQKJ-UHFFFAOYSA-N 0 0 632.146 5.486 50 5 KKBARN COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000150480951 571512286 /nfs/dbraw/zinc/51/22/86/571512286.db2.gz GCDWSLBGMAWZLS-KFOJKGMOSA-N 0 0 762.025 7.073 50 5 KKBARN COc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1ccccc1 ZINC000150481663 571512725 /nfs/dbraw/zinc/51/27/25/571512725.db2.gz MKPRRHOJVBNNST-DXUGRCAZSA-N 0 0 727.580 6.419 50 5 KKBARN COc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc(Br)c1OCc1ccccc1 ZINC000150481656 571512816 /nfs/dbraw/zinc/51/28/16/571512816.db2.gz JBOSKZTVUHWPBT-DXUGRCAZSA-N 0 0 680.580 6.577 50 5 KKBARN COc1cccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)c1OC ZINC000150482650 571513260 /nfs/dbraw/zinc/51/32/60/571513260.db2.gz WFTNFDPJYZLPNO-HDFSHUSISA-N 0 0 652.685 5.446 50 5 KKBARN COc1cc([C@@H]2c3c(C)nn(-c4ccc(S(=O)(=O)c5ccc(C(C)C)cc5)cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000150482793 571513515 /nfs/dbraw/zinc/51/35/15/571513515.db2.gz ZHWWFMUSRAUIRN-KXQOOQHDSA-N 0 0 818.890 8.063 50 5 KKBARN Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(S[C@H](C(=O)Nc4ccc([N+](=O)[O-])cc4)c4ccccc4)cc3)o2)cc1 ZINC000150483255 571514040 /nfs/dbraw/zinc/51/40/40/571514040.db2.gz WEAVAUKNFJBWMH-MLLBNVASSA-N 0 0 708.796 9.045 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000150490331 571516988 /nfs/dbraw/zinc/51/69/88/571516988.db2.gz FGYCCNHVEQHBTO-UHFFFAOYSA-N 0 0 649.623 6.046 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2ccc(Cl)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000150490315 571517074 /nfs/dbraw/zinc/51/70/74/571517074.db2.gz XNYRJBOHHOKARO-UHFFFAOYSA-N 0 0 666.078 6.560 50 5 KKBARN COc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccc(Cl)cc3)c2)c([N+](=O)[O-])c1 ZINC000150500619 571518568 /nfs/dbraw/zinc/51/85/68/571518568.db2.gz ZCUFVDRSHZPRLU-UHFFFAOYSA-N 0 0 644.489 6.101 50 5 KKBARN Cn1c(CNC(=O)c2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(F)cc1 ZINC000150507979 571519287 /nfs/dbraw/zinc/51/92/87/571519287.db2.gz PVUKXAIUWBOVHI-XMMPIXPASA-N 0 0 652.506 5.025 50 5 KKBARN CCCCCCc1ccc(C(=O)N[C@H](Cc2ccccc2)c2nnc(SCc3ccc(F)cc3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150522849 571520156 /nfs/dbraw/zinc/52/01/56/571520156.db2.gz VVXSITZPHHGTBI-MGBGTMOVSA-N 0 0 637.781 8.444 50 5 KKBARN O=C(Nc1cccc([N+](=O)[O-])c1)N[C@@H](Oc1ccccc1O[C@H](NC(=O)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl ZINC000150583648 571521820 /nfs/dbraw/zinc/52/18/20/571521820.db2.gz KSYBQWZFMYFXTF-PMACEKPBSA-N 0 0 731.160 7.297 50 5 KKBARN C[C@@](C(=O)c1cccc([N+](=O)[O-])c1Cl)(C1=Nc2nnc(NC(=O)Nc3ccc(Cl)cc3)n2C1=O)C1=NC(=O)c2nnc(NC(=O)Nc3ccc(Cl)cc3)n21 ZINC000150639956 571524651 /nfs/dbraw/zinc/52/46/51/571524651.db2.gz SRTYGXRRRBPKBW-HKBQPEDESA-N 0 0 790.928 5.742 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000150648089 571525202 /nfs/dbraw/zinc/52/52/02/571525202.db2.gz KCQXYCBKGSSDBT-IDZRBWSNSA-N 0 0 629.647 5.202 50 5 KKBARN CC(C)c1cccc(C(C)C)c1-n1c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c1=O)c46)c(=O)n(-c1c(C(C)C)cccc1C(C)C)c5=O ZINC000161973369 571531819 /nfs/dbraw/zinc/53/18/19/571531819.db2.gz NAZODJSYHDYJGP-UHFFFAOYSA-N 0 0 710.874 10.435 50 5 KKBARN COc1ccc(C(=O)c2c(C(=O)c3ccc([N+](=O)[O-])cc3)c(-c3ccc(OC)cc3)n(C)c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000198755692 571569016 /nfs/dbraw/zinc/56/90/16/571569016.db2.gz CCPLHGKAUVLVFL-UHFFFAOYSA-N 0 0 591.576 6.655 50 5 KKBARN O=C(NCc1cccc(NC(=S)Nc2ccc(F)cc2)c1)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccccc1 ZINC000215675294 571584721 /nfs/dbraw/zinc/58/47/21/571584721.db2.gz MNEPDPJENALGHB-COEJQBHMSA-N 0 0 635.677 6.890 50 5 KKBARN Cc1cc(=O)oc2c1ccc(OCC(=O)c1ccc(Br)cc1)c2C1=Nc2ccccc2S[C@@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC000261492727 572110806 /nfs/dbraw/zinc/11/08/06/572110806.db2.gz VOCLUXXSBZKLHK-SSEXGKCCSA-N 0 0 655.526 8.392 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000226833832 572143269 /nfs/dbraw/zinc/14/32/69/572143269.db2.gz HKAFWWXDHNSTMU-KKUQBAQOSA-N 0 0 529.936 5.555 50 5 KKBARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OC(=O)c4ccccc4)cc3)[C@@H]2C1=O ZINC000227024565 572147685 /nfs/dbraw/zinc/14/76/85/572147685.db2.gz WUEIGWUXFIVMAO-HZFUHODCSA-N 0 0 549.539 5.174 50 5 KKBARN CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O ZINC000227242192 572152306 /nfs/dbraw/zinc/15/23/06/572152306.db2.gz GRKVKYDAHGSZLD-ZWEKWIFMSA-N 0 0 604.413 5.666 50 5 KKBARN COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)c([C@H](C)OC)c4C)c([C@H](C)OC)c3C ZINC000334157038 572152629 /nfs/dbraw/zinc/15/26/29/572152629.db2.gz ZODWYWCABWZFSJ-ZEQRLZLVSA-N 0 0 654.808 7.730 50 5 KKBARN CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1 ZINC000229605279 572155913 /nfs/dbraw/zinc/15/59/13/572155913.db2.gz KHCJVOYEERZCRS-CPJIJYJCSA-N 0 0 599.599 5.502 50 5 KKBARN O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229615217 572157297 /nfs/dbraw/zinc/15/72/97/572157297.db2.gz QZCMMIUCUBLAPD-GYPIRZFJSA-N 0 0 576.008 6.230 50 5 KKBARN CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229626043 572157839 /nfs/dbraw/zinc/15/78/39/572157839.db2.gz CBXSBQLRTDYRMY-IZJWOVIGSA-N 0 0 585.616 5.975 50 5 KKBARN O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N21 ZINC000229821889 572160415 /nfs/dbraw/zinc/16/04/15/572160415.db2.gz RMVMWKIXQRQJKV-KJHMZRPRSA-N 0 0 571.589 5.317 50 5 KKBARN O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229843957 572161068 /nfs/dbraw/zinc/16/10/68/572161068.db2.gz ARFPDNHPVKDBPQ-KCIBBDPESA-N 0 0 541.563 5.451 50 5 KKBARN COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1Br ZINC000229860731 572162039 /nfs/dbraw/zinc/16/20/39/572162039.db2.gz KHLJOYIAPCVLOW-IDFSYQMWSA-N 0 0 650.485 6.348 50 5 KKBARN O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229862669 572162115 /nfs/dbraw/zinc/16/21/15/572162115.db2.gz TWEYRJRCWKGVMN-AOFBEVEVSA-N 0 0 585.572 5.180 50 5 KKBARN O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229873369 572163876 /nfs/dbraw/zinc/16/38/76/572163876.db2.gz PSQFWVFXXVDHGV-CILKRHGOSA-N 0 0 541.563 5.451 50 5 KKBARN Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4cc(C)ccc4N32)cc1 ZINC000229873993 572164604 /nfs/dbraw/zinc/16/46/04/572164604.db2.gz XLAZJFUBGHRGIC-ZHTWWQSJSA-N 0 0 583.644 6.458 50 5 KKBARN CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229930968 572170840 /nfs/dbraw/zinc/17/08/40/572170840.db2.gz WKIVEZKDGCBOBQ-BEJGJRQXSA-N 0 0 597.671 6.649 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229947975 572173158 /nfs/dbraw/zinc/17/31/58/572173158.db2.gz GKACDUHCMJDVPI-CLWMVSBGSA-N 0 0 571.589 5.460 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccc(Cl)cc1Cl)[C@@]21C(=O)Nc2ccccc21 ZINC000229951873 572173454 /nfs/dbraw/zinc/17/34/54/572173454.db2.gz QKIIMVJPMJSBIP-DCMQHHMNSA-N 0 0 624.480 7.148 50 5 KKBARN Oc1c2c(c(O)n1-c1ccc(Cl)c(Cl)c1)[C@@H](c1c3ccccc3cc3ccccc31)N(c1ccccc1)O2 ZINC000230005755 572177604 /nfs/dbraw/zinc/17/76/04/572177604.db2.gz JWHXOMINVDSPGA-ZGIBFIJWSA-N 0 0 539.418 7.351 50 5 KKBARN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)c2ccccc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000230190277 572184995 /nfs/dbraw/zinc/18/49/95/572184995.db2.gz DALZFEOJMMDWHB-WYODCFETSA-N 0 0 569.617 6.149 50 5 KKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](C[N+](=O)[O-])c1ccccc1 ZINC000239425700 572195012 /nfs/dbraw/zinc/19/50/12/572195012.db2.gz VAMMHMBTLSBKCE-HFBRHDCESA-N 0 0 507.652 8.152 50 5 KKBARN CCCCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000239432818 572195587 /nfs/dbraw/zinc/19/55/87/572195587.db2.gz WNUSWKUQRMNRRP-ZONZVBGPSA-N 0 0 515.566 5.605 50 5 KKBARN CCOC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000245026615 572200887 /nfs/dbraw/zinc/20/08/87/572200887.db2.gz NDDWDIUNRULTLD-YPAWHYETSA-N 0 0 555.996 5.154 50 5 KKBARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](OC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1cccnc1 ZINC000245284912 572225757 /nfs/dbraw/zinc/22/57/57/572225757.db2.gz UWJZZKYOTLHWCO-SJRBBNRKSA-N 0 0 711.881 10.374 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(OCc4ccccc4)cc3)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000245325942 572232120 /nfs/dbraw/zinc/23/21/20/572232120.db2.gz ICIAMULZLRCHHA-OZNIXHKMSA-N 0 0 555.974 5.878 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OCc5ccccc5)c(OCC)c4)[C@H]3C2=O)cc1 ZINC000245329048 572235125 /nfs/dbraw/zinc/23/51/25/572235125.db2.gz XFILOKFZRPTWTH-XKKJXBDVSA-N 0 0 623.662 6.412 50 5 KKBARN O=C(c1ccc(F)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247289446 572240965 /nfs/dbraw/zinc/24/09/65/572240965.db2.gz ALPBRAWMIUYVDR-CILKRHGOSA-N 0 0 559.553 5.590 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247309973 572241147 /nfs/dbraw/zinc/24/11/47/572241147.db2.gz IBCZGCCENCMFBC-CILKRHGOSA-N 0 0 576.008 6.104 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)N2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247340178 572241626 /nfs/dbraw/zinc/24/16/26/572241626.db2.gz SBACVMWRUYNGQB-IDFSYQMWSA-N 0 0 585.572 5.305 50 5 KKBARN O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247343242 572242007 /nfs/dbraw/zinc/24/20/07/572242007.db2.gz SUUWPAJIUSSOMG-YGGCMVMVSA-N 0 0 576.008 6.104 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(Br)cc3)N3C=Cc4ccccc4[C@@H]23)C1O ZINC000248120317 572254138 /nfs/dbraw/zinc/25/41/38/572254138.db2.gz RETAXBVUKMOBNA-FQUZAXHOSA-N 0 0 558.388 5.064 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248123574 572254232 /nfs/dbraw/zinc/25/42/32/572254232.db2.gz GKACDUHCMJDVPI-IANDGLOUSA-N 0 0 571.589 5.460 50 5 KKBARN COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000248130308 572254588 /nfs/dbraw/zinc/25/45/88/572254588.db2.gz KHCVIOANXKIKGD-IANDGLOUSA-N 0 0 571.589 5.460 50 5 KKBARN COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1Br ZINC000248243449 572257000 /nfs/dbraw/zinc/25/70/00/572257000.db2.gz KHLJOYIAPCVLOW-YRAGKPRHSA-N 0 0 650.485 6.348 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1cccs1)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@]21C(=O)Nc2ccccc21 ZINC000248337232 572258308 /nfs/dbraw/zinc/25/83/08/572258308.db2.gz PPCVFMUUBPASDY-BQUCCUTGSA-N 0 0 561.619 5.903 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C(=O)c1ccc3c(c1)OCO3)[C@]21C(=O)Nc2ccccc21 ZINC000248342029 572258554 /nfs/dbraw/zinc/25/85/54/572258554.db2.gz XHWJKRPGZBPKRW-XYIJYTLJSA-N 0 0 599.599 5.570 50 5 KKBARN CCN1c2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc([N+](=O)[O-])c2N(CC)[C@]1(C)c1ccccc1 ZINC000250216791 572258969 /nfs/dbraw/zinc/25/89/69/572258969.db2.gz DGMQMJARJPBXLN-PSXMRANNSA-N 0 0 553.706 8.517 50 5 KKBARN COc1ccc(/C=C2\CCCC3=C2N=c2sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n2[C@H]3c2ccc(OC)cc2)cc1 ZINC000252614426 572268637 /nfs/dbraw/zinc/26/86/37/572268637.db2.gz JJCOIPWPCWJDCS-FVIYVBTJSA-N 0 0 565.651 5.408 50 5 KKBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc([N+](=O)[O-])c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000252670434 572276023 /nfs/dbraw/zinc/27/60/23/572276023.db2.gz KOFRPLBNIWRXEZ-DEOSSOPVSA-N 0 0 584.437 5.273 50 5 KKBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)ccc3Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccccc1OC ZINC000252670775 572276280 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CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@@]4(C)[C@H]3CC[C@@]21C ZINC000257349836 572321627 /nfs/dbraw/zinc/32/16/27/572321627.db2.gz RTBVNMRWICBSJN-HANHMTKTSA-N 0 0 592.777 9.092 50 5 KKBARN COc1cc2c(c(OC)c1Oc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1)CC[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@H]21 ZINC000257357529 572322035 /nfs/dbraw/zinc/32/20/35/572322035.db2.gz ONMYCKQWGKHACE-NWNUUOEPSA-N 0 0 599.680 7.423 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)N2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247306625 1069777759 /nfs/dbraw/zinc/77/77/59/1069777759.db2.gz GYBZXUJTJFNGAH-UPOHCCNUSA-N 0 0 610.453 6.883 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247306617 1069777769 /nfs/dbraw/zinc/77/77/69/1069777769.db2.gz GYBZXUJTJFNGAH-LUIYPFIDSA-N 0 0 610.453 6.883 50 5 KKBARN O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000002811327 1069822896 /nfs/dbraw/zinc/82/28/96/1069822896.db2.gz VATWOJRHQWLUCH-UHFFFAOYSA-N 0 0 507.127 6.725 50 5 KKBARN COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000247914535 1069847386 /nfs/dbraw/zinc/84/73/86/1069847386.db2.gz MADWQJQPOQQSHX-NLCLVCPQSA-N 0 0 601.615 5.594 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C\C=C\C=C\C=C1/c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] ZINC000685944800 1070946263 /nfs/dbraw/zinc/94/62/63/1070946263.db2.gz YXVDTFIWRBEYPJ-SFSDKMCBSA-N 0 0 536.544 7.247 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C\C=C\C=C1/c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] ZINC000685944798 1070946291 /nfs/dbraw/zinc/94/62/91/1070946291.db2.gz YUWLFHALUFQRCL-FPSLOXDLSA-N 0 0 510.506 6.691 50 5 KKBARN O=C1c2ccccc2C(=CNc2cc([N+](=O)[O-])ccc2Nc2ccccc2)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000103004003 1070967521 /nfs/dbraw/zinc/96/75/21/1070967521.db2.gz CMCCTJDNWPTXBR-ULJHMMPZSA-N 0 0 544.489 6.997 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1\C=NN(c2ccccc2)[P@]1(=Nc1ccc([N+](=O)[O-])cc1)N1CCCCC1 ZINC000102942403 1070979853 /nfs/dbraw/zinc/97/98/53/1070979853.db2.gz DCALBCSWPZTKGH-SIIXSRIISA-N 0 0 540.608 7.889 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1\C=NN(c2ccccc2)[P@]1(=Nc1ccccc1[N+](=O)[O-])N1CCCCC1 ZINC000102945956 1070982466 /nfs/dbraw/zinc/98/24/66/1070982466.db2.gz UAXTVRYRJFEFLN-SIIXSRIISA-N 0 0 540.608 7.889 50 5 KKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1ccc(C(C)(C)C)cc1 ZINC000102958720 1071053616 /nfs/dbraw/zinc/05/36/16/1071053616.db2.gz NKQYOASWEJDVOF-RELWKKBWSA-N 0 0 579.653 7.122 50 5 KKBARN Cn1ccnc1Sc1ccc(/C=C(\C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3[nH]2)cc1[N+](=O)[O-] ZINC000102965122 1071054514 /nfs/dbraw/zinc/05/45/14/1071054514.db2.gz OLXJMBHSIHAFIP-ZHZULCJRSA-N 0 0 545.024 5.866 50 5 KKBARN O=C(Nc1ccc(-c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])c([N+](=O)[O-])c2)cc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-] ZINC000106908487 1071076222 /nfs/dbraw/zinc/07/62/22/1071076222.db2.gz BBUSZYFSEZFIAM-UHFFFAOYSA-N 0 0 572.446 5.491 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2Cl)N2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229644585 1071252602 /nfs/dbraw/zinc/25/26/02/1071252602.db2.gz VOJWIUIYLOAAIG-CKPORNQBSA-N 0 0 610.453 6.883 50 5 KKBARN COc1cc2ccc3c4c(c(OC)c(OC)c3c2cc1OC)C=C(c1cc(=O)oc2ccc(C)cc21)N(C)CC4 ZINC000604404513 1071269966 /nfs/dbraw/zinc/26/99/66/1071269966.db2.gz OVXYPWMMDWPQQY-UHFFFAOYSA-N 0 0 537.612 6.428 50 5 KKBARN Cc1oc2c(cc3c(C)c(CC(=O)N4C[C@H]5C[C@@H](C4)Cn4c5ccc([N+](=O)[O-])c4=O)c(=O)oc3c2C)c1-c1ccccc1 ZINC000886024584 1071316483 /nfs/dbraw/zinc/31/64/83/1071316483.db2.gz JSLVYTRTXPUTBZ-RBBKRZOGSA-N 0 0 579.609 5.390 50 5 KKBARN Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C\C(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000103055253 1071329459 /nfs/dbraw/zinc/32/94/59/1071329459.db2.gz NCYCKADOPYYDJV-GDAGCXPBSA-N 0 0 537.787 5.692 50 5 KKBARN C[C@H](OC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cn1 ZINC000103083564 1071333059 /nfs/dbraw/zinc/33/30/59/1071333059.db2.gz VCTSRFVZZKTPQD-FJSNCCPHSA-N 0 0 542.979 6.252 50 5 KKBARN O=C(COC(=O)C/C(=C\c1ccc(OCc2ccccc2)cc1)c1nc2ccccc2s1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000103136527 1071337707 /nfs/dbraw/zinc/33/77/07/1071337707.db2.gz AUZACIWLUGFHNC-XQNSMLJCSA-N 0 0 614.079 7.550 50 5 KKBARN Cc1ccc(N2C(=O)c3ccccc3C(=CNc3cc([N+](=O)[O-])ccc3Nc3ccccc3)C2=O)c(C)c1 ZINC000012546784 1072822499 /nfs/dbraw/zinc/82/24/99/1072822499.db2.gz NEFBNHRJKRTXCL-XIEYBQDHSA-N 0 0 504.546 6.595 50 5 KKBARN Cc1ccc([P@](/C=C2/N(C)c3ccccc3C2(C)C)(=NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2Br)o1 ZINC000097984777 1072841290 /nfs/dbraw/zinc/84/12/90/1072841290.db2.gz PXZVVROGUUQINO-RJRHFOACSA-N 0 0 735.391 8.500 50 5 KKBARN Cc1cc(-c2ccccc2)nc2cc(C(=O)Nc3cc(Oc4cncc(Cl)c4)cc([N+](=O)[O-])c3)nn21 ZINC000001507282 1072890614 /nfs/dbraw/zinc/89/06/14/1072890614.db2.gz SJDOFRMVMCMKFP-UHFFFAOYSA-N 0 0 500.902 5.706 50 5 KKBARN O=[N+]([O-])c1ccc(Cl)c(CN2C=Cc3ccccc3[C@H]2C(Br)(Br)Br)c1 ZINC000068586937 1072901507 /nfs/dbraw/zinc/90/15/07/1072901507.db2.gz MYCWHGYTJNOZMQ-INIZCTEOSA-N 0 0 551.460 6.614 50 5 KKBARN O=C(Nc1cc(Oc2cncc(Cl)c2)cc([N+](=O)[O-])c1)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000000678485 551522616 /nfs/dbraw/zinc/52/26/16/551522616.db2.gz RAVIKRPPRIEGBD-UHFFFAOYSA-N 0 0 511.925 6.541 50 5 KKBARN CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000000684428 551525290 /nfs/dbraw/zinc/52/52/90/551525290.db2.gz UZPAEGHVFRTENU-DEOSSOPVSA-N 0 0 503.540 5.571 50 5 KKBARN Cc1ccc(C(=O)Nc2ccc(-n3nc(OCC(C)C)nc3-c3ccc4c(c3)OCO4)cc2)cc1[N+](=O)[O-] ZINC000000697098 551528233 /nfs/dbraw/zinc/52/82/33/551528233.db2.gz AIVCQXHUOCOKBR-UHFFFAOYSA-N 0 0 515.526 5.167 50 5 KKBARN Cc1ccc(C)c(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 ZINC000000734499 551539715 /nfs/dbraw/zinc/53/97/15/551539715.db2.gz AEUISBVZYJVEPF-RMKNXTFCSA-N 0 0 521.621 5.536 50 5 KKBARN O=C(CN(C[C@H]1CCCO1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1cccs1)Cc1ccccc1 ZINC000000742546 551540773 /nfs/dbraw/zinc/54/07/73/551540773.db2.gz OEQLLLNQGYPGCN-OAQYLSRUSA-N 0 0 528.030 5.160 50 5 KKBARN O=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 ZINC000000827093 551545446 /nfs/dbraw/zinc/54/54/46/551545446.db2.gz KDZTVMOEZWYQPP-UHFFFAOYSA-N 0 0 510.388 5.356 50 5 KKBARN CC(=O)Nc1ccc(Oc2cc(NC(=O)c3c(C)n(-c4ccccc4)nc3-c3ccccc3)cc([N+](=O)[O-])c2)cc1 ZINC000000828568 551545824 /nfs/dbraw/zinc/54/58/24/551545824.db2.gz SQCNHUAWLUHCRH-UHFFFAOYSA-N 0 0 547.571 6.759 50 5 KKBARN O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c1)c1ccc([N+](=O)[O-])cc1 ZINC000000832721 551546627 /nfs/dbraw/zinc/54/66/27/551546627.db2.gz IQAYAFZLRVHTAS-RAWLKHAVSA-N 0 0 558.546 5.031 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)Cc1cccc2ccccc21)C(Cl)(Cl)Cl ZINC000000855843 551550402 /nfs/dbraw/zinc/55/04/02/551550402.db2.gz WVXSLDZHPKXDPT-HXUWFJFHSA-N 0 0 541.844 5.098 50 5 KKBARN COc1cc(NC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000000865952 551552718 /nfs/dbraw/zinc/55/27/18/551552718.db2.gz VAEHUMATXQHLNB-GXTWGEPZSA-N 0 0 501.874 5.427 50 5 KKBARN COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccccc5)cc([N+](=O)[O-])c4)cc3N2)cc1OC ZINC000000999469 551595446 /nfs/dbraw/zinc/59/54/46/551595446.db2.gz QSURYZRNYGKARA-PXDATVDWSA-N 0 0 583.523 6.513 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)F ZINC000001005640 551595965 /nfs/dbraw/zinc/59/59/65/551595965.db2.gz TZAWLZKPHRWXDB-XZOQPEGZSA-N 0 0 505.481 6.199 50 5 KKBARN Cc1cccc(Oc2cc(NC(=O)c3nn4c(nc(-c5cccs5)cc4C(F)(F)F)c3Cl)cc([N+](=O)[O-])c2)c1 ZINC000001013692 551596979 /nfs/dbraw/zinc/59/69/79/551596979.db2.gz LBNSNJFZAJEIEU-UHFFFAOYSA-N 0 0 573.940 7.391 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000001141449 551617059 /nfs/dbraw/zinc/61/70/59/551617059.db2.gz NIKMWQLADGGZLO-UHFFFAOYSA-N 0 0 566.035 6.213 50 5 KKBARN CC[C@]12C(=O)[C@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000001233491 551629693 /nfs/dbraw/zinc/62/96/93/551629693.db2.gz VZPGBVFSGNMRFO-FCCHYQJHSA-N 0 0 506.558 5.701 50 5 KKBARN CN(C(=O)CSc1nnc2c3sc4nc(-c5ccccc5)c5c(c4c3ncn12)CCC5)c1ccccc1 ZINC000001241409 551630865 /nfs/dbraw/zinc/63/08/65/551630865.db2.gz NBMSRPYWYBGEIO-UHFFFAOYSA-N 0 0 522.659 5.798 50 5 KKBARN Cc1ccc(-c2nn3c4ccc(NC(=O)Cn5nc(C)c6ccccc6c5=O)cc4nc3c3ccccc32)cc1 ZINC000001251899 551632673 /nfs/dbraw/zinc/63/26/73/551632673.db2.gz NFKWJOSPRKPJJV-UHFFFAOYSA-N 0 0 524.584 5.668 50 5 KKBARN Cc1ccc(NC(=O)CSc2nnc3c4sc5nc(C(C)C)c6c(c5c4ncn23)CCCC6)cc1 ZINC000001253238 551632739 /nfs/dbraw/zinc/63/27/39/551632739.db2.gz CWZRGJLPEDDNFW-UHFFFAOYSA-N 0 0 502.669 5.929 50 5 KKBARN O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F ZINC000001307670 551639397 /nfs/dbraw/zinc/63/93/97/551639397.db2.gz KFXBECWPPMHJFR-MJGOQNOKSA-N 0 0 563.945 7.211 50 5 KKBARN CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001309048 551639662 /nfs/dbraw/zinc/63/96/62/551639662.db2.gz SDKSADDGBSIUPT-MUUNZHRXSA-N 0 0 517.969 5.366 50 5 KKBARN O=[N+]([O-])c1ccc(-c2ccn(-c3ncc(C(F)(F)F)cc3Cl)n2)cc1CS(=O)(=O)c1ccccc1 ZINC000001388727 551660611 /nfs/dbraw/zinc/66/06/11/551660611.db2.gz DUXCLXHGGZTLFI-UHFFFAOYSA-N 0 0 522.892 5.489 50 5 KKBARN CCOc1ccc(-c2[nH]nc3c2[C@H](c2ccccc2[N+](=O)[O-])N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404721 551661675 /nfs/dbraw/zinc/66/16/75/551661675.db2.gz VUKVZMMRVWQOFU-DEOSSOPVSA-N 0 0 519.355 5.896 50 5 KKBARN O=C(Cc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000001462567 551679688 /nfs/dbraw/zinc/67/96/88/551679688.db2.gz MOICWRJJYKOMEH-UHFFFAOYSA-N 0 0 513.881 5.249 50 5 KKBARN O=C(CSc1nnc2c3sc4nc(-c5ccccc5)c5c(c4c3ncn12)CCC5)Nc1ccc(Cl)cc1Cl ZINC000001768006 551695528 /nfs/dbraw/zinc/69/55/28/551695528.db2.gz JZVPJSJEAHLTLW-UHFFFAOYSA-N 0 0 577.522 7.081 50 5 KKBARN C[C@H]1C[C@@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)c2ccccc2N1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000001784077 551698752 /nfs/dbraw/zinc/69/87/52/551698752.db2.gz ZWYADODLGKHDSA-WTYVLRPYSA-N 0 0 536.544 6.330 50 5 KKBARN C[C@@H]1C[C@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)c2ccccc2N1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000001784085 551698902 /nfs/dbraw/zinc/69/89/02/551698902.db2.gz ZWYADODLGKHDSA-NGOKVRLYSA-N 0 0 536.544 6.330 50 5 KKBARN O=C(CS(=O)(=O)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(SC(F)(F)F)c1 ZINC000001794509 551702367 /nfs/dbraw/zinc/70/23/67/551702367.db2.gz PQICXYXOCYGBMY-UHFFFAOYSA-N 0 0 520.454 5.231 50 5 KKBARN COc1ccc(Oc2c(=O)c3ccc(OC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3oc2C(F)(F)F)cc1 ZINC000001807442 551704774 /nfs/dbraw/zinc/70/47/74/551704774.db2.gz OYEIIECRUNOJGP-UHFFFAOYSA-N 0 0 535.814 6.394 50 5 KKBARN CC(C)(C)[C@@H]1CCc2c(sc3c2c2nnc(SCc4ccccc4)n2c2nnc(SCc4ccccc4)n32)C1 ZINC000001827084 551710336 /nfs/dbraw/zinc/71/03/36/551710336.db2.gz SENZRTRITAPCGU-OAQYLSRUSA-N 0 0 570.813 7.722 50 5 KKBARN COc1ccc(C(=O)[C@@H](OC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1 ZINC000001839710 551713825 /nfs/dbraw/zinc/71/38/25/551713825.db2.gz UXPRFHAXGYGHNE-MHZLTWQESA-N 0 0 544.541 6.444 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)N1c3ccccc3N=C(Nc3ccc(Cl)c([N+](=O)[O-])c3)C1=N2 ZINC000001844588 551714465 /nfs/dbraw/zinc/71/44/65/551714465.db2.gz VHKFZKCEZDCJLZ-MUUNZHRXSA-N 0 0 594.462 8.191 50 5 KKBARN O=C(c1ccccc1Cl)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000001857830 551716456 /nfs/dbraw/zinc/71/64/56/551716456.db2.gz JSYSUCVPWDEWLW-NBJHOTSESA-N 0 0 576.008 6.104 50 5 KKBARN CC(C)(c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001859175 551716629 /nfs/dbraw/zinc/71/66/29/551716629.db2.gz FACHCSCYMPCYTK-UHFFFAOYSA-N 0 0 598.611 5.364 50 5 KKBARN O=C(Oc1ccc2ccccc2c1Cc1c(OC(=O)c2cccc([N+](=O)[O-])c2)ccc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000001859908 551716904 /nfs/dbraw/zinc/71/69/04/551716904.db2.gz YAGNUTAMEQQRJK-UHFFFAOYSA-N 0 0 598.567 7.839 50 5 KKBARN CCCSc1nc2sc3c(c2c2nnc(SCc4ccc([N+](=O)[O-])cc4)n21)C[C@](C)(CC)OC3 ZINC000001860968 551717146 /nfs/dbraw/zinc/71/71/46/551717146.db2.gz JWHROAOPDHMKPB-QHCPKHFHSA-N 0 0 515.686 6.283 50 5 KKBARN O=c1/c(=C/c2ccccc2OCc2ccccc2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000001884139 551724956 /nfs/dbraw/zinc/72/49/56/551724956.db2.gz XSSWDKWAFVENEA-UTAOYMJKSA-N 0 0 571.658 5.806 50 5 KKBARN O=c1cc(-c2ccccc2)c2c(OCc3ccc([N+](=O)[O-])cc3)cc(OCc3ccc([N+](=O)[O-])cc3)cc2o1 ZINC000001891586 551726652 /nfs/dbraw/zinc/72/66/52/551726652.db2.gz LLQDGVOCBOXPCA-UHFFFAOYSA-N 0 0 524.485 6.434 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3cc(C)cc(C)c3)C1=N2 ZINC000001899052 551729890 /nfs/dbraw/zinc/72/98/90/551729890.db2.gz UXJMFXFSDAMQNG-SSEXGKCCSA-N 0 0 553.626 7.501 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3cccc(Cl)c3)C1=N2 ZINC000001900934 551730886 /nfs/dbraw/zinc/73/08/86/551730886.db2.gz DXSKXMNRECJVCF-MUUNZHRXSA-N 0 0 560.017 7.538 50 5 KKBARN O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3[nH]2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000002024722 551736443 /nfs/dbraw/zinc/73/64/43/551736443.db2.gz NDMZMKCQPJJXBD-UHFFFAOYSA-N 0 0 522.477 5.551 50 5 KKBARN O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3s2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000002028914 551736653 /nfs/dbraw/zinc/73/66/53/551736653.db2.gz UORBEDMAWCDADK-UHFFFAOYSA-N 0 0 539.529 6.284 50 5 KKBARN CCOC(=O)c1cn(-c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c2c(F)c(N3CCCC3)c(F)cc2c1=O ZINC000002049994 551738047 /nfs/dbraw/zinc/73/80/47/551738047.db2.gz PLAAPUBLTJRCCW-UHFFFAOYSA-N 0 0 526.521 5.078 50 5 KKBARN O=C1OC(c2ccccc2Br)=N/C1=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000002054726 551739378 /nfs/dbraw/zinc/73/93/78/551739378.db2.gz KICFXQBLWDZOPC-WOJGMQOQSA-N 0 0 510.256 5.402 50 5 KKBARN O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])c(Cl)c2)cc1Cl)c1ccccc1[N+](=O)[O-] ZINC000002054293 551739445 /nfs/dbraw/zinc/73/94/45/551739445.db2.gz WLQWWZMOFQQLAC-UHFFFAOYSA-N 0 0 565.369 6.905 50 5 KKBARN O=C(Nc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000002055837 551739915 /nfs/dbraw/zinc/73/99/15/551739915.db2.gz QZLZMMCSIGRYJZ-UHFFFAOYSA-N 0 0 540.919 7.416 50 5 KKBARN Cc1ccc(-c2nc(NC(=O)c3ccc(Br)cc3)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000002075717 551749919 /nfs/dbraw/zinc/74/99/19/551749919.db2.gz ZMCMBGYTOZJYMK-UHFFFAOYSA-N 0 0 508.397 7.017 50 5 KKBARN COc1ccc2c3ccc(OC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OCc4ccccc4)c(C)c3oc(=O)c2c1 ZINC000002094680 551760693 /nfs/dbraw/zinc/76/06/93/551760693.db2.gz MUNRFSXPEHXXPM-LJAQVGFWSA-N 0 0 576.605 6.188 50 5 biogenic KKBARN CCCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)N(C(C)=O)c1ccccc1-2 ZINC000002094888 551761096 /nfs/dbraw/zinc/76/10/96/551761096.db2.gz VSFNEOYYHHUPEF-AREMUKBSSA-N 0 0 531.594 6.433 50 5 KKBARN COc1ccc2c3ccc(OC(=O)[C@H](NC(=O)OCc4ccccc4)c4ccccc4)c(C)c3oc(=O)c2c1 ZINC000002095393 551761216 /nfs/dbraw/zinc/76/12/16/551761216.db2.gz GQUSRDZBBCCNIZ-HHHXNRCGSA-N 0 0 523.541 5.836 50 5 biogenic KKBARN Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(Oc5ccc(F)cc5)cc([N+](=O)[O-])c4)c3n2)cc1 ZINC000002110193 551766948 /nfs/dbraw/zinc/76/69/48/551766948.db2.gz DVWGFWFFLOITQG-UHFFFAOYSA-N 0 0 533.466 6.734 50 5 KKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3c4ccccc4cc4ccccc43)sc2=N1 ZINC000002174276 551783116 /nfs/dbraw/zinc/78/31/16/551783116.db2.gz HXQVPMDEVYIMCO-HRDPZVOISA-N 0 0 593.752 7.304 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc43)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000002186318 551787424 /nfs/dbraw/zinc/78/74/24/551787424.db2.gz NJIYOIZMWBAETB-WOSHRIRTSA-N 0 0 546.692 6.228 50 5 KKBARN CC(C)(C)c1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCCc2c[nH]c3ccccc23)cc1 ZINC000002201463 551792709 /nfs/dbraw/zinc/79/27/09/551792709.db2.gz BYZLLQSHRFSMKH-OVVQPSECSA-N 0 0 510.594 5.503 50 5 KKBARN CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000002228317 551797082 /nfs/dbraw/zinc/79/70/82/551797082.db2.gz OUQAJQQSRWOPBH-QFIPXVFZSA-N 0 0 527.514 5.237 50 5 KKBARN CCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c2ncn(Cc2ccccc2Cl)c3=O)cc1 ZINC000002246965 551800255 /nfs/dbraw/zinc/80/02/55/551800255.db2.gz DYWCXKGWWPTKND-UHFFFAOYSA-N 0 0 509.953 5.162 50 5 KKBARN O=c1c2c3nc4ccccc4nc3n(-c3cccc(C(F)(F)F)c3)c2ncn1Cc1ccccc1Cl ZINC000002249365 551801105 /nfs/dbraw/zinc/80/11/05/551801105.db2.gz OAHIBCNBUSUYKE-UHFFFAOYSA-N 0 0 505.887 6.004 50 5 KKBARN CCOC(=O)c1c2nc3ccccc3nc2n(-c2ccc(C)cc2)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000002280724 551806070 /nfs/dbraw/zinc/80/60/70/551806070.db2.gz HKPGACYYEYBQPZ-DTQAZKPQSA-N 0 0 521.533 5.619 50 5 KKBARN Cc1cccc2c(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc(-c3ccc(Br)cc3)nc12 ZINC000002300788 551807767 /nfs/dbraw/zinc/80/77/67/551807767.db2.gz GAHSHAIYAQYBOY-UHFFFAOYSA-N 0 0 539.769 6.574 50 5 KKBARN Cc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc32)cc1[N+](=O)[O-] ZINC000002303059 551808451 /nfs/dbraw/zinc/80/84/51/551808451.db2.gz DXEPAMNJCDHQDC-UHFFFAOYSA-N 0 0 505.324 5.921 50 5 KKBARN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)nn32)cc1 ZINC000002255889 552083509 /nfs/dbraw/zinc/08/35/09/552083509.db2.gz XMBQHNOKFMFMFS-NRFANRHFSA-N 0 0 537.363 5.810 50 5 KKBARN Cc1ccc([C@]2(C)CC(C)(C)N(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)c3ccccc32)cc1 ZINC000002266592 552085403 /nfs/dbraw/zinc/08/54/03/552085403.db2.gz PSQHQGCYMSZPJW-NDEPHWFRSA-N 0 0 505.039 7.906 50 5 KKBARN O=C(NC(=S)Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000002305281 552090102 /nfs/dbraw/zinc/09/01/02/552090102.db2.gz FTMHFYWNQVYRGH-UHFFFAOYSA-N 0 0 544.330 5.134 50 5 KKBARN Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c(=O)n1CCc1ccccc1 ZINC000002312874 552091149 /nfs/dbraw/zinc/09/11/49/552091149.db2.gz NYSYOJBWHQNEOL-UHFFFAOYSA-N 0 0 510.395 5.597 50 5 KKBARN CCO[P@@]1(=O)c2c(F)c(F)c(F)c(F)c2N(c2ccccc2)N=C1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002318972 552093517 /nfs/dbraw/zinc/09/35/17/552093517.db2.gz NUBQQBYVELLBPF-DHUJRADRSA-N 0 0 507.336 5.439 50 5 KKBARN COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3n2)cc1Cl ZINC000002318901 552093542 /nfs/dbraw/zinc/09/35/42/552093542.db2.gz MGDCCUYUZHFWFZ-UHFFFAOYSA-N 0 0 503.902 5.811 50 5 KKBARN CC[C@@H](C)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](C)CC)cc1 ZINC000002519830 552127092 /nfs/dbraw/zinc/12/70/92/552127092.db2.gz BKZHWPNOWRKQDR-WOJBJXKFSA-N 0 0 518.570 6.394 50 5 KKBARN CCCCCn1c2nc3cc(OCCCC)c(OCCCC)cc3nc2c2cc(Br)cc(Br)c21 ZINC000002594406 552134044 /nfs/dbraw/zinc/13/40/44/552134044.db2.gz MLCYERVFKLXFCX-UHFFFAOYSA-N 0 0 591.388 8.811 50 5 KKBARN CCOc1ccc(-n2c3nc4ccccc4nc3c3c2nc(CC)n(-c2sc4c(c2C(=O)OC)CCCC4)c3=O)cc1 ZINC000002596759 552134696 /nfs/dbraw/zinc/13/46/96/552134696.db2.gz PQWPAUDGPYWLIO-UHFFFAOYSA-N 0 0 579.682 5.961 50 5 KKBARN COc1ccc(CCn2c(=O)c3ccccc3nc2Sc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1OC ZINC000002652422 552147180 /nfs/dbraw/zinc/14/71/80/552147180.db2.gz MSJRJGUGNFTAHE-UHFFFAOYSA-N 0 0 531.512 5.735 50 5 KKBARN O=C(NCCc1ccccc1)/C(=C/c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1 ZINC000002677941 552154076 /nfs/dbraw/zinc/15/40/76/552154076.db2.gz NEHWTFPJBACDSD-SWKFRHMKSA-N 0 0 557.610 5.577 50 5 KKBARN COc1ccc(C(=O)Nc2cc(Oc3cc(C)cc(C)c3)cc([N+](=O)[O-])c2)cc1COc1ccccc1Cl ZINC000002739307 552171238 /nfs/dbraw/zinc/17/12/38/552171238.db2.gz NWXCHFKCMCBDHB-UHFFFAOYSA-N 0 0 532.980 7.497 50 5 KKBARN Cc1cccc(N2C(=O)c3cc(I)ccc3N[C@H]2c2ccc([N+](=O)[O-])c(Cl)c2)c1 ZINC000002744847 552172926 /nfs/dbraw/zinc/17/29/26/552172926.db2.gz RCBYWXHBXCIFID-HXUWFJFHSA-N 0 0 519.726 5.932 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3cnn4c3N[C@@H](c3cccs3)C[C@H]4C(F)(F)F)cc([N+](=O)[O-])c2)c1 ZINC000002754869 552177296 /nfs/dbraw/zinc/17/72/96/552177296.db2.gz ULWAOZOHXJLMQM-RDGATRHJSA-N 0 0 585.608 7.990 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3cnn4c3N[C@H](c3cccs3)C[C@H]4C(F)(F)F)cc([N+](=O)[O-])c2)c1 ZINC000002755282 552177301 /nfs/dbraw/zinc/17/73/01/552177301.db2.gz ULWAOZOHXJLMQM-DHLKQENFSA-N 0 0 585.608 7.990 50 5 KKBARN O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000002775432 552186517 /nfs/dbraw/zinc/18/65/17/552186517.db2.gz OFGCRTVCSIVBAZ-UHFFFAOYSA-N 0 0 515.905 6.311 50 5 KKBARN CC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(-c5ccc(COc6ccc([N+](=O)[O-])cc6)o5)nc4c23)C1 ZINC000002798038 552192896 /nfs/dbraw/zinc/19/28/96/552192896.db2.gz UTNIBPAQUWHNBG-OAHLLOKOSA-N 0 0 503.584 6.237 50 5 KKBARN Cc1cc([N+](=O)[O-])nn1Cc1ccc(-c2nc3c4c5c(sc4ncn3n2)C[C@H](C(C)(C)C)CC5)cc1 ZINC000002798457 552193139 /nfs/dbraw/zinc/19/31/39/552193139.db2.gz VPPBBDZDDPOQGB-GOSISDBHSA-N 0 0 501.616 5.618 50 5 KKBARN Cc1cc([N+](=O)[O-])nn1Cc1ccc(-c2nc3c4c5c(sc4ncn3n2)C[C@@H](C(C)(C)C)CC5)cc1 ZINC000002798456 552193144 /nfs/dbraw/zinc/19/31/44/552193144.db2.gz VPPBBDZDDPOQGB-SFHVURJKSA-N 0 0 501.616 5.618 50 5 KKBARN Cc1nn(Cc2ccc(-c3nc4c5c6c(sc5ncn4n3)C[C@@H](C(C)(C)C)CC6)o2)c(C)c1[N+](=O)[O-] ZINC000002798745 552193396 /nfs/dbraw/zinc/19/33/96/552193396.db2.gz GHTHMHDBFAIEMN-HNNXBMFYSA-N 0 0 505.604 5.520 50 5 KKBARN O=C(Nc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 ZINC000002807411 552196470 /nfs/dbraw/zinc/19/64/70/552196470.db2.gz CGJCIHCKVKRYCR-UHFFFAOYSA-N 0 0 565.424 5.671 50 5 KKBARN O=[N+]([O-])c1ccc2nc(-c3ccc(-c4nc5ccc([N+](=O)[O-])cc5c(-c5ccccc5)n4)cc3)nc(-c3ccccc3)c2c1 ZINC000002819979 552196915 /nfs/dbraw/zinc/19/69/15/552196915.db2.gz GEGWIEBQNPALHL-UHFFFAOYSA-N 0 0 576.572 8.057 50 5 KKBARN Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Sc4ccc([N+](=O)[O-])cc4)cc2)C3=O)cc1C ZINC000002900862 552212459 /nfs/dbraw/zinc/21/24/59/552212459.db2.gz ZDOURBVHBCCTAO-UHFFFAOYSA-N 0 0 523.570 6.416 50 5 KKBARN COc1ccc(-c2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002915492 552216549 /nfs/dbraw/zinc/21/65/49/552216549.db2.gz QOIZUWAGLDDDBR-UHFFFAOYSA-N 0 0 521.598 7.165 50 5 KKBARN O=C(Nc1cc(Oc2cncc(Cl)c2)cc([N+](=O)[O-])c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000002916351 552217124 /nfs/dbraw/zinc/21/71/24/552217124.db2.gz DVKDQBSFGIKWLE-UHFFFAOYSA-N 0 0 560.901 6.478 50 5 KKBARN O=c1oc(-c2ccc([N+](=O)[O-])cc2)nc2ccc(-c3ccc4nc(-c5ccc([N+](=O)[O-])cc5)oc(=O)c4c3)cc21 ZINC000002929294 552225637 /nfs/dbraw/zinc/22/56/37/552225637.db2.gz SIDLYSACOCJBIU-UHFFFAOYSA-N 0 0 534.440 5.507 50 5 KKBARN CC[C@@H](Sc1nc2ccccc2c2nc(-c3cccc([N+](=O)[O-])c3)nn21)C(=O)Nc1ccc2c(c1)OCO2 ZINC000002969101 552242552 /nfs/dbraw/zinc/24/25/52/552242552.db2.gz QTYBRMLIPCIKQZ-JOCHJYFZSA-N 0 0 528.550 5.091 50 5 KKBARN O=C(NCc1ccco1)C1CCC(Cn2c(=O)c3ccccc3nc2SCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000002974028 552245909 /nfs/dbraw/zinc/24/59/09/552245909.db2.gz NCMWYRGEXVHBFO-UHFFFAOYSA-N 0 0 532.622 5.313 50 5 KKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1c(F)cccc1Cl)CC2 ZINC000003006675 552253566 /nfs/dbraw/zinc/25/35/66/552253566.db2.gz VWYSXMVUISZDQN-OAQYLSRUSA-N 0 0 500.910 5.223 50 5 KKBARN CCOC(=O)c1sc2nc(SCc3cccc([N+](=O)[O-])c3)n(Cc3ccc(Cl)cc3)c(=O)c2c1C ZINC000003010875 552257873 /nfs/dbraw/zinc/25/78/73/552257873.db2.gz CPADFEHOBNQOEG-UHFFFAOYSA-N 0 0 530.027 5.845 50 5 KKBARN CCc1ccc(-n2c3nc(SCc4cccc([N+](=O)[O-])c4)n(-c4ccccc4)c(=O)c3sc2=S)cc1 ZINC000003034443 552269509 /nfs/dbraw/zinc/26/95/09/552269509.db2.gz HGYWACBBVAOEMI-UHFFFAOYSA-N 0 0 532.672 6.730 50 5 KKBARN CCOc1ccc(-n2c3nc(SCc4cccc([N+](=O)[O-])c4)n(-c4ccc(C)cc4)c(=O)c3sc2=S)cc1 ZINC000003034668 552270154 /nfs/dbraw/zinc/27/01/54/552270154.db2.gz IXGVREALCLFTDP-UHFFFAOYSA-N 0 0 562.698 6.875 50 5 KKBARN COc1cc(C(=O)c2ccccc2)c(OC)cc1C(=O)Nc1ccccc1Sc1ccccc1[N+](=O)[O-] ZINC000003090757 552286696 /nfs/dbraw/zinc/28/66/96/552286696.db2.gz BOUMZUJJMRTANT-UHFFFAOYSA-N 0 0 514.559 6.247 50 5 KKBARN Cc1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1-c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1C ZINC000003107613 552289016 /nfs/dbraw/zinc/28/90/16/552289016.db2.gz NYOUNBNUWQHJSS-UHFFFAOYSA-N 0 0 510.506 6.291 50 5 KKBARN CC(C)c1ccc(-n2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nnc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000003119887 552290873 /nfs/dbraw/zinc/29/08/73/552290873.db2.gz SSJOMQPMYXNJPT-UHFFFAOYSA-N 0 0 540.611 8.433 50 5 KKBARN O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1cccc(-c2nc3ccc(Br)cc3c(=O)o2)c1 ZINC000003143002 552295414 /nfs/dbraw/zinc/29/54/14/552295414.db2.gz JYVNPZMMAWQNDU-UHFFFAOYSA-N 0 0 584.338 6.119 50 5 KKBARN CCCCc1ccc(-n2c(=O)cc3c4ccccc4c4cc(=O)n(-c5ccc(CCCC)cc5)c5ccc2c3c45)cc1 ZINC000003144463 552296944 /nfs/dbraw/zinc/29/69/44/552296944.db2.gz NMCFBCOLFMGNKK-UHFFFAOYSA-N 0 0 550.702 8.724 50 5 KKBARN O=C(Nc1ccc(C(OC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003180087 552300329 /nfs/dbraw/zinc/30/03/29/552300329.db2.gz GSXOABHYGJFKEY-UHFFFAOYSA-N 0 0 591.804 6.586 50 5 KKBARN C[C@@H]1CCc2c(sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2-c2nc3ccccc3s2)C1 ZINC000003200414 552304038 /nfs/dbraw/zinc/30/40/38/552304038.db2.gz SDJYCABGOQJHSL-CYBMUJFWSA-N 0 0 505.646 7.525 50 5 KKBARN O=C(c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccccc4F)nn13)CCCC2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003230779 552315228 /nfs/dbraw/zinc/31/52/28/552315228.db2.gz PLPHGLJIKHULJG-UHFFFAOYSA-N 0 0 579.415 7.303 50 5 KKBARN CCOc1ccc(C2=N/C(=C\c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)C(=O)O2)cc1OCC ZINC000003243859 552319682 /nfs/dbraw/zinc/31/96/82/552319682.db2.gz SUXDQHJWTBMJSH-CPNJWEJPSA-N 0 0 547.614 6.498 50 5 KKBARN COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1Cl ZINC000003258980 552325063 /nfs/dbraw/zinc/32/50/63/552325063.db2.gz YIJSAQAKHVJOLA-UNOMPAQXSA-N 0 0 528.999 5.434 50 5 KKBARN O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000003261867 552326516 /nfs/dbraw/zinc/32/65/16/552326516.db2.gz OVPSKMKIXFINHF-UHFFFAOYSA-N 0 0 506.544 5.322 50 5 KKBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cc(-c2cccc(Br)c2)nc2ccccc21 ZINC000003288186 552338926 /nfs/dbraw/zinc/33/89/26/552338926.db2.gz WCOPTDXTVBNXEV-UHFFFAOYSA-N 0 0 536.381 7.281 50 5 KKBARN Cc1nn(-c2ccc(Cl)cc2)c2c1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1c3ccccc3C=CC1=N2 ZINC000003290151 552340087 /nfs/dbraw/zinc/34/00/87/552340087.db2.gz XQMWDZOOCNIPRD-RUZDIDTESA-N 0 0 502.361 7.062 50 5 KKBARN Cc1c(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 ZINC000003305368 552348663 /nfs/dbraw/zinc/34/86/63/552348663.db2.gz LHASBQZYKNCSLF-UHFFFAOYSA-N 0 0 551.567 7.969 50 5 KKBARN C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003309001 552350379 /nfs/dbraw/zinc/35/03/79/552350379.db2.gz BFDUKRDYITWCKS-QGZVFWFLSA-N 0 0 505.600 5.911 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000003321726 552355678 /nfs/dbraw/zinc/35/56/78/552355678.db2.gz JPHWLLCHCCVHDG-CQSZACIVSA-N 0 0 502.449 5.314 50 5 KKBARN CCOC(=O)c1sc(NC(=O)COC(=O)c2c3ccccc3cc3ccccc32)c(C(=O)OCC)c1C ZINC000003322877 552356044 /nfs/dbraw/zinc/35/60/44/552356044.db2.gz NDGRAZJAJQLZAH-UHFFFAOYSA-N 0 0 519.575 5.512 50 5 KKBARN COc1cc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000003333930 552360584 /nfs/dbraw/zinc/36/05/84/552360584.db2.gz IXOKPPAHKVXYTD-UHFFFAOYSA-N 0 0 512.946 5.643 50 5 KKBARN C[C@@H](OC(=O)c1cc(Br)ccc1Cl)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000003336586 552361344 /nfs/dbraw/zinc/36/13/44/552361344.db2.gz CLLUNBADRJABJO-SNVBAGLBSA-N 0 0 510.753 5.318 50 5 KKBARN Cc1cc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc32)n(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000003356393 552369275 /nfs/dbraw/zinc/36/92/75/552369275.db2.gz SUWSCSDTTZOKRA-UHFFFAOYSA-N 0 0 528.366 6.319 50 5 KKBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)n1 ZINC000003358169 552369823 /nfs/dbraw/zinc/36/98/23/552369823.db2.gz NQDXSOGKDGECOI-UHFFFAOYSA-N 0 0 513.597 5.535 50 5 KKBARN COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000003419043 552383299 /nfs/dbraw/zinc/38/32/99/552383299.db2.gz LASZJFFDLRGCSV-UHFFFAOYSA-N 0 0 527.558 6.095 50 5 KKBARN CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1ccc(Oc2ccc(OC)cc2)c([N+](=O)[O-])c1 ZINC000003418700 552383372 /nfs/dbraw/zinc/38/33/72/552383372.db2.gz OFYJNVAEDGNHJN-VWLOTQADSA-N 0 0 537.956 6.157 50 5 KKBARN COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3cc(Sc4ccccc4)cc([N+](=O)[O-])c3)cc2)c1 ZINC000003621130 552393510 /nfs/dbraw/zinc/39/35/10/552393510.db2.gz RLZHFSYTULSZAI-UHFFFAOYSA-N 0 0 514.559 6.247 50 5 KKBARN COc1ccc([C@@H]2[C@H](C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000003661443 552407362 /nfs/dbraw/zinc/40/73/62/552407362.db2.gz CDFWYJPDZNCRKO-FQLXRVMXSA-N 0 0 555.562 5.871 50 5 KKBARN CC(C)(C)c1ccc(OCc2nnc(Sc3ncc(Br)cc3[N+](=O)[O-])n2-c2ccccc2)cc1 ZINC000003670062 552410836 /nfs/dbraw/zinc/41/08/36/552410836.db2.gz URVWMIFPRKTGHU-UHFFFAOYSA-N 0 0 540.443 6.361 50 5 KKBARN COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000003672044 552412483 /nfs/dbraw/zinc/41/24/83/552412483.db2.gz APOWETVEZCFGFY-UHFFFAOYSA-N 0 0 534.796 7.339 50 5 KKBARN O=C1S/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1c(F)cccc1Cl ZINC000003769455 552415690 /nfs/dbraw/zinc/41/56/90/552415690.db2.gz BCONVUBGCYTHBA-JJFYIABZSA-N 0 0 577.815 6.965 50 5 KKBARN COc1ccc(-c2ccc(/C=c3\sc4n(c3=O)[C@@H](c3ccc(Cl)cc3)C(C(=O)OC(C)C)=C(C)N=4)o2)c([N+](=O)[O-])c1 ZINC000003771189 552416257 /nfs/dbraw/zinc/41/62/57/552416257.db2.gz SQQXQJLMLFCUHL-QARYAGPDSA-N 0 0 594.045 5.017 50 5 KKBARN O=[N+]([O-])c1ccc2nonc2c1Nc1ccc(Cc2ccc(Nc3c4nonc4ccc3[N+](=O)[O-])c(Cl)c2)cc1Cl ZINC000004013422 552425940 /nfs/dbraw/zinc/42/59/40/552425940.db2.gz XSHQQPWGUBEPAH-UHFFFAOYSA-N 0 0 593.343 6.960 50 5 KKBARN Cc1ccc(C(=O)N2c3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3[C@@](C)(c3ccc([N+](=O)[O-])cc3)CC2(C)C)cc1 ZINC000004182175 552446912 /nfs/dbraw/zinc/44/69/12/552446912.db2.gz VUDNEBVJJALWRL-USYZEHPZSA-N 0 0 656.826 10.421 50 5 KKBARN COc1cccc(N(CCCN2C(=O)c3cccc4cccc(c43)C2=O)C(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000004256910 552453098 /nfs/dbraw/zinc/45/30/98/552453098.db2.gz JTBWORPFAMYJSZ-UHFFFAOYSA-N 0 0 509.518 5.090 50 5 KKBARN O=C(O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004262414 552454349 /nfs/dbraw/zinc/45/43/49/552454349.db2.gz VBDBDZHLJKDSSB-RASQHNTCSA-N 0 0 569.610 5.864 50 5 KKBARN O=C1S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1Cc1ccccc1[N+](=O)[O-] ZINC000006144722 552547080 /nfs/dbraw/zinc/54/70/80/552547080.db2.gz KNEBCDGOTFIYFW-BHGWPJFGSA-N 0 0 538.412 7.141 50 5 KKBARN O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1 ZINC000006161496 552554019 /nfs/dbraw/zinc/55/40/19/552554019.db2.gz FSJISICWPXHDPB-UHFFFAOYSA-N 0 0 597.509 6.927 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000006227676 552571286 /nfs/dbraw/zinc/57/12/86/552571286.db2.gz WHMUITSGJVENTP-MFISQUFLSA-N 0 0 595.633 5.128 50 5 KKBARN O=C(Nc1ccc(-c2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3[nH]2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000006445406 552587854 /nfs/dbraw/zinc/58/78/54/552587854.db2.gz BPERJFCAQODQKA-UHFFFAOYSA-N 0 0 522.477 5.551 50 5 KKBARN O=C(c1ccc(F)cc1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006446809 552589743 /nfs/dbraw/zinc/58/97/43/552589743.db2.gz ANXMVGWMLJFARC-HHHXNRCGSA-N 0 0 611.427 6.996 50 5 KKBARN O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)c2ccc(Nc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 ZINC000006474968 552593142 /nfs/dbraw/zinc/59/31/42/552593142.db2.gz SRKCSJVLIDRFQP-UHFFFAOYSA-N 0 0 612.498 5.899 50 5 KKBARN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000008219952 552984938 /nfs/dbraw/zinc/98/49/38/552984938.db2.gz HRQKOYFGHJYEFS-BXOLYSJBSA-N 0 0 536.888 12.772 50 5 biogenic,in-man KKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1 ZINC000008384003 552988242 /nfs/dbraw/zinc/98/82/42/552988242.db2.gz YCQPZSGPTQIPMX-YDZHTSKRSA-N 0 0 677.448 5.991 50 5 KKBARN O=C1c2cccc3c(Nc4cccc(Cl)c4)c([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000008385914 552991594 /nfs/dbraw/zinc/99/15/94/552991594.db2.gz RNQHLEHYHHCXEH-UHFFFAOYSA-N 0 0 578.068 8.413 50 5 KKBARN CC(=O)Nc1ccc(Oc2cc(NC(=O)c3nn4c(nc(-c5cccs5)cc4C(F)(F)F)c3Cl)cc([N+](=O)[O-])c2)cc1 ZINC000008397984 552998004 /nfs/dbraw/zinc/99/80/04/552998004.db2.gz QFCUOWMYTDPOCK-UHFFFAOYSA-N 0 0 616.965 7.041 50 5 KKBARN O=[N+]([O-])c1ccc(Nc2ccc(Oc3ccc(Nc4ccc([N+](=O)[O-])c5nonc54)cc3)cc2)c2nonc21 ZINC000008398932 553000083 /nfs/dbraw/zinc/00/00/83/553000083.db2.gz BWAWGKXZKPYPIV-UHFFFAOYSA-N 0 0 526.425 5.855 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000008401375 553006227 /nfs/dbraw/zinc/00/62/27/553006227.db2.gz LBPIKEOTYWIBMX-KEPJHFNWSA-N 0 0 683.661 5.925 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1 ZINC000008407441 553008368 /nfs/dbraw/zinc/00/83/68/553008368.db2.gz JNQHBFUMZTVGBB-GDLZYMKVSA-N 0 0 519.586 6.134 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12 ZINC000008407536 553008618 /nfs/dbraw/zinc/00/86/18/553008618.db2.gz VIWSIZIZEWGACL-GDLZYMKVSA-N 0 0 523.639 6.900 50 5 KKBARN O=C(Nc1cc(Oc2ccc(I)cc2)cc([N+](=O)[O-])c1)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 ZINC000008427040 553019374 /nfs/dbraw/zinc/01/93/74/553019374.db2.gz COFRECVSBXGUNR-UHFFFAOYSA-N 0 0 645.335 6.973 50 5 KKBARN O=C(Nc1cc(Oc2ccc(I)cc2)cc([N+](=O)[O-])c1)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000008427188 553019614 /nfs/dbraw/zinc/01/96/14/553019614.db2.gz WRAKUKLHURBIBQ-UHFFFAOYSA-N 0 0 602.388 7.097 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Cl)cc2C2CCCCC2)cc([N+](=O)[O-])c1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 ZINC000008430260 553021345 /nfs/dbraw/zinc/02/13/45/553021345.db2.gz PQTBDFVIRPEIRY-UHFFFAOYSA-N 0 0 714.926 9.832 50 5 KKBARN Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc32)c(C)c1 ZINC000008436946 553031125 /nfs/dbraw/zinc/03/11/25/553031125.db2.gz XAGAWQIPHVXJRR-UHFFFAOYSA-N 0 0 639.642 6.836 50 5 KKBARN COc1ccc(OC)c([C@@H]2C3=C(N=c4s/c(=C/c5ccc(-c6ccc(C)cc6[N+](=O)[O-])o5)c(=O)n42)c2ccccc2CC3)c1 ZINC000008437160 553031610 /nfs/dbraw/zinc/03/16/10/553031610.db2.gz LESPFEIPOGGDHQ-KOHOJCOXSA-N 0 0 605.672 5.813 50 5 KKBARN CSc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)c4ccccc4)c3)CC2)cc1 ZINC000008444752 553051518 /nfs/dbraw/zinc/05/15/18/553051518.db2.gz VPRPNNZAJGXFGS-LJQANCHMSA-N 0 0 512.657 5.001 50 5 KKBARN O=[N+]([O-])c1ccc([C@H](Nc2nnc(C(F)(F)F)s2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 ZINC000008453409 553065763 /nfs/dbraw/zinc/06/57/63/553065763.db2.gz VWRBQTKVMBADMG-LJQANCHMSA-N 0 0 536.428 6.927 50 5 KKBARN COC(=O)c1c2c(sc1NC(=O)c1nn(C34CC5CC(CC(C5)C3)C4)cc1[N+](=O)[O-])C[C@H](c1ccccc1)CC2 ZINC000008454506 553069047 /nfs/dbraw/zinc/06/90/47/553069047.db2.gz HIHSRILMKHFEGP-LMUPHSRZSA-N 0 0 560.676 6.090 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cnn4c3N[C@@H](c3ccc(Br)cc3)C[C@@H]4C(F)(F)F)cc([N+](=O)[O-])c2)cc1 ZINC000008454768 553069881 /nfs/dbraw/zinc/06/98/81/553069881.db2.gz NTQKTWWDRZBYKG-JWQCQUIFSA-N 0 0 646.420 7.657 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(OC)c(OC)c4)CCC[C@@H]3[C@H]2c2ccc(OC)c(OC)c2)n1 ZINC000008455434 553072431 /nfs/dbraw/zinc/07/24/31/553072431.db2.gz PCAMQWSSCWUNDY-LLJQDDLGSA-N 0 0 575.622 5.282 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(Br)cc4)CCC[C@H]3[C@@H]2c2ccc(Br)cc2)n1 ZINC000008455472 553072521 /nfs/dbraw/zinc/07/25/21/553072521.db2.gz DNGFGJMCBHNZBM-ZMPHDFLXSA-N 0 0 613.310 6.773 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(Br)cc4)CCC[C@@H]3[C@@H]2c2ccc(Br)cc2)n1 ZINC000008455474 553072576 /nfs/dbraw/zinc/07/25/76/553072576.db2.gz DNGFGJMCBHNZBM-ABPFDORLSA-N 0 0 613.310 6.773 50 5 KKBARN CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C/c6ccc([N+](=O)[O-])cc6)CCC[C@H]5[C@@H]4c4ccc([N+](=O)[O-])cc4)cc3n2)cc1 ZINC000008455617 553073315 /nfs/dbraw/zinc/07/33/15/553073315.db2.gz VALAPNAAWFXJFH-IHIAVTBCSA-N 0 0 709.685 8.792 50 5 KKBARN COc1ccc([C@H]2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)n(-c4cccc(C)c4)c3C2)cc1 ZINC000008592722 553084250 /nfs/dbraw/zinc/08/42/50/553084250.db2.gz PZXUWCMHRZAPLW-JOCHJYFZSA-N 0 0 563.635 6.766 50 5 aggregator KKBARN COC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc21 ZINC000008683921 553112956 /nfs/dbraw/zinc/11/29/56/553112956.db2.gz OVYRDLBANOFUFM-UHFFFAOYSA-N 0 0 544.925 5.484 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000008816338 553151824 /nfs/dbraw/zinc/15/18/24/553151824.db2.gz MVIYGNOQZCHHLR-GOSISDBHSA-N 0 0 509.404 5.493 50 5 KKBARN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1 ZINC000008816620 553152114 /nfs/dbraw/zinc/15/21/14/553152114.db2.gz VULILEPIZQUVRS-ODAWRTACSA-N 0 0 518.658 5.583 50 5 KKBARN CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1 ZINC000008838126 553164945 /nfs/dbraw/zinc/16/49/45/553164945.db2.gz YPSIHNMZHPUNKW-KMRWNETISA-N 0 0 530.713 6.697 50 5 KKBARN COc1cc(OC)c(OC)cc1/C=C/c1nc2cc3ccccc3cc2c(=O)n1-c1ccc(F)c(Cl)c1 ZINC000008860362 553170122 /nfs/dbraw/zinc/17/01/22/553170122.db2.gz NBFPLDHPBOAYPA-DHZHZOJOSA-N 0 0 516.956 6.528 50 5 KKBARN COc1ccc(OC)c(-n2c3nc4ccccc4nc3c3c2nc(C)n(Cc2ccc(Cl)cc2)c3=O)c1 ZINC000008871112 553171712 /nfs/dbraw/zinc/17/17/12/553171712.db2.gz HEQVVKGOHNZZOY-UHFFFAOYSA-N 0 0 511.969 5.311 50 5 KKBARN C[C@H](Nc1cc(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3Cl)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000008916679 553186740 /nfs/dbraw/zinc/18/67/40/553186740.db2.gz SNLWAWBBHVMWOO-BEBFYNPSSA-N 0 0 525.436 6.437 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(C(=O)c3ccccc3Cl)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000008927265 553191769 /nfs/dbraw/zinc/19/17/69/553191769.db2.gz IDUOOVYRECYPKO-HWWKNPRSSA-N 0 0 523.077 6.227 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 ZINC000009008469 553198783 /nfs/dbraw/zinc/19/87/83/553198783.db2.gz KOVIPTXHAGFOFG-RUZDIDTESA-N 0 0 503.971 5.838 50 5 KKBARN CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1 ZINC000009011966 553199625 /nfs/dbraw/zinc/19/96/25/553199625.db2.gz YYCAFJKPHLQRLU-SANMLTNESA-N 0 0 501.568 5.469 50 5 KKBARN COc1ccc(C2=NN(c3nc4ccc(C)cc4c(-c4ccccc4)n3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000009046265 553203778 /nfs/dbraw/zinc/20/37/78/553203778.db2.gz RPUNYOUAMBAMGQ-GDLZYMKVSA-N 0 0 515.573 6.878 50 5 KKBARN O=C(C[S@@](=O)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-])Nc1cc(C(F)(F)F)ccc1Cl ZINC000009082906 553208120 /nfs/dbraw/zinc/20/81/20/553208120.db2.gz XYUSQHCUMWBNLK-HKBQPEDESA-N 0 0 506.833 5.625 50 5 KKBARN COc1ccc(C(=O)[C@H](OC(=O)c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c2ccccc2)cc1 ZINC000009201520 553219919 /nfs/dbraw/zinc/21/99/19/553219919.db2.gz FRZYRPSIDRDUQS-HHHXNRCGSA-N 0 0 510.502 5.637 50 5 KKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1cccc(C)c1 ZINC000009232817 553224035 /nfs/dbraw/zinc/22/40/35/553224035.db2.gz FKIQILJKTQENIU-MFKUBSTISA-N 0 0 504.564 6.117 50 5 KKBARN CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc1cc(Cl)ccc1c2=O ZINC000009430297 553260969 /nfs/dbraw/zinc/26/09/69/553260969.db2.gz QWRMCQVLUFYZSZ-HXUWFJFHSA-N 0 0 509.942 5.696 50 5 KKBARN O=c1c2ccccc2c(=O)c2c3[nH]c4ccccc4oc3cc(NCCCN3CCc4ccccc4C3)c12 ZINC000009462301 553268117 /nfs/dbraw/zinc/26/81/17/553268117.db2.gz CBXGLWAIHPUJFQ-UHFFFAOYSA-N 0 0 501.586 5.801 50 5 KKBARN COc1cccc(-n2c(=S)sc3c4nc5ccccc5n4c(SCC(=O)N4CCCC4)nc32)c1 ZINC000009474079 553271375 /nfs/dbraw/zinc/27/13/75/553271375.db2.gz SKLYDHUCRWQCPW-UHFFFAOYSA-N 0 0 507.666 5.340 50 5 KKBARN Cc1ccccc1-n1c2nc(SCC(=O)N3CCC(C)CC3)n3c4ccccc4nc3c2sc1=S ZINC000009474165 553271558 /nfs/dbraw/zinc/27/15/58/553271558.db2.gz KNBMYESFUKBKMR-UHFFFAOYSA-N 0 0 519.721 6.276 50 5 KKBARN COc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccc(F)c([N+](=O)[O-])c4)nn3)s2)c1 ZINC000009578022 553281709 /nfs/dbraw/zinc/28/17/09/553281709.db2.gz LILRDGMQOYFPRX-UHFFFAOYSA-N 0 0 511.560 5.362 50 5 KKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccccc3Br)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000009601726 553286802 /nfs/dbraw/zinc/28/68/02/553286802.db2.gz WWCPOUQWSPSWGQ-SFHVURJKSA-N 0 0 509.404 5.493 50 5 KKBARN O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21)c1ccc([N+](=O)[O-])cc1 ZINC000009614461 553290091 /nfs/dbraw/zinc/29/00/91/553290091.db2.gz WCIUZSQTHOOKBO-QHCPKHFHSA-N 0 0 515.747 5.018 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NCc1ccccc1 ZINC000009720461 553300695 /nfs/dbraw/zinc/30/06/95/553300695.db2.gz QDFUZDJIJOGAAZ-UHFFFAOYSA-N 0 0 521.426 5.025 50 5 KKBARN O=C1N/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000009845979 553311433 /nfs/dbraw/zinc/31/14/33/553311433.db2.gz SLLZECZUBFDUMN-VCHYOVAHSA-N 0 0 502.708 5.364 50 5 KKBARN O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1 ZINC000009892476 553315123 /nfs/dbraw/zinc/31/51/23/553315123.db2.gz MJYOSISUEITLDS-XBXARRHUSA-N 0 0 512.397 5.271 50 5 KKBARN COc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000009971819 553322733 /nfs/dbraw/zinc/32/27/33/553322733.db2.gz PEHALSKKPRKTFQ-PWHYTNLZSA-N 0 0 518.658 5.583 50 5 KKBARN COc1cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[C@@H](C)C4)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000010058999 553327147 /nfs/dbraw/zinc/32/71/47/553327147.db2.gz CGGNDXJKOYZCAB-VERVWZFWSA-N 0 0 510.528 5.919 50 5 KKBARN CCc1ccc(Nc2nc(Nc3ccc(CC)cc3)nc(N[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000010059954 553327534 /nfs/dbraw/zinc/32/75/34/553327534.db2.gz LECMPIRMLJDUEO-GOSISDBHSA-N 0 0 526.601 5.831 50 5 KKBARN O=C(Oc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Br)c1ccccc1 ZINC000011024943 553338584 /nfs/dbraw/zinc/33/85/84/553338584.db2.gz HYSJGCGPDPTPMU-UHFFFAOYSA-N 0 0 581.400 5.612 50 5 KKBARN CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c1csc2NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000011757939 553341303 /nfs/dbraw/zinc/34/13/03/553341303.db2.gz TYLZNWMNBNTTCK-UHFFFAOYSA-N 0 0 533.349 5.091 50 5 KKBARN CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c1csc2NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000011757940 553341373 /nfs/dbraw/zinc/34/13/73/553341373.db2.gz HWCARXWLLWJQTR-UHFFFAOYSA-N 0 0 533.349 5.091 50 5 KKBARN O=C(COC(=O)c1c2ccccc2cc2ccccc21)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000012312207 553358107 /nfs/dbraw/zinc/35/81/07/553358107.db2.gz OTDPJFIPWKBSLW-AREMUKBSSA-N 0 0 508.961 6.774 50 5 KKBARN O=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012495790 553381872 /nfs/dbraw/zinc/38/18/72/553381872.db2.gz NKHCANGLAHAGLT-UHFFFAOYSA-N 0 0 502.552 5.600 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 ZINC000012524401 553383346 /nfs/dbraw/zinc/38/33/46/553383346.db2.gz HXVRMIWYMBDCEM-DDTJUAQESA-N 0 0 522.605 5.868 50 5 KKBARN C[C@H](OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000012542757 553390864 /nfs/dbraw/zinc/39/08/64/553390864.db2.gz SIKZQQWGVDRYDE-GLCHGYBISA-N 0 0 510.974 5.110 50 5 KKBARN COc1ccc(-c2nc(NC(=O)c3ccc(NCc4ccccc4Cl)c([N+](=O)[O-])c3)sc2C)cc1 ZINC000012565692 553396749 /nfs/dbraw/zinc/39/67/49/553396749.db2.gz XDIMPJBRLCGUJJ-UHFFFAOYSA-N 0 0 508.987 6.553 50 5 KKBARN Cc1ccc(N(CC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000012587091 553399842 /nfs/dbraw/zinc/39/98/42/553399842.db2.gz INBSKBUAAJTFLE-YRISNDGFSA-N 0 0 508.040 5.001 50 5 KKBARN Cc1ccc(NC(=O)[C@H](c2ccccc2)N2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c([N+](=O)[O-])c1 ZINC000012600542 553401423 /nfs/dbraw/zinc/40/14/23/553401423.db2.gz MTLCYXWQRASVOA-SANMLTNESA-N 0 0 520.545 5.079 50 5 KKBARN COCc1c(C(=O)O[C@H](C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)sc2cccc(F)c21 ZINC000012933702 553427730 /nfs/dbraw/zinc/42/77/30/553427730.db2.gz JNKLTKNBZVHGFA-QHCPKHFHSA-N 0 0 508.527 5.940 50 5 KKBARN COCc1c(C(=O)O[C@@H](C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)sc2cccc(F)c21 ZINC000012933696 553427733 /nfs/dbraw/zinc/42/77/33/553427733.db2.gz JNKLTKNBZVHGFA-HSZRJFAPSA-N 0 0 508.527 5.940 50 5 KKBARN CCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013098714 553447354 /nfs/dbraw/zinc/44/73/54/553447354.db2.gz KROWSNNYUWSYEA-KRWDZBQOSA-N 0 0 518.513 6.067 50 5 KKBARN Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C)c1 ZINC000013139804 553454003 /nfs/dbraw/zinc/45/40/03/553454003.db2.gz XPUBTMXZZANGEZ-UHFFFAOYSA-N 0 0 508.383 5.352 50 5 KKBARN CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000013148357 553455792 /nfs/dbraw/zinc/45/57/92/553455792.db2.gz MEIDXVWMXBYHAH-UHFFFAOYSA-N 0 0 515.975 5.242 50 5 KKBARN COC(=O)c1cc(COC(=O)c2c3ccccc3nc3c2CCC/C3=C/c2ccc([N+](=O)[O-])cc2)oc1C ZINC000013523707 553468421 /nfs/dbraw/zinc/46/84/21/553468421.db2.gz DFCXWUQUKWODGY-RGEXLXHISA-N 0 0 512.518 6.065 50 5 KKBARN CCc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)cc2)cc1 ZINC000013644118 553479433 /nfs/dbraw/zinc/47/94/33/553479433.db2.gz BGMPMZZKIPQVBL-UHFFFAOYSA-N 0 0 501.562 6.942 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc7c(c6)CCC7)o5)nc34)c21 ZINC000013644101 553479475 /nfs/dbraw/zinc/47/94/75/553479475.db2.gz KWPRZIGMOGJYDL-UHFFFAOYSA-N 0 0 503.534 6.461 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccccc5COc5ccc(F)cc5F)nc34)c21 ZINC000013644215 553479678 /nfs/dbraw/zinc/47/96/78/553479678.db2.gz BZZCYCZOCNLHHS-UHFFFAOYSA-N 0 0 509.488 6.657 50 5 KKBARN CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@@H]12 ZINC000015746805 553536073 /nfs/dbraw/zinc/53/60/73/553536073.db2.gz BHONOTYTOSFBKK-FGEXJBCWSA-N 0 0 503.352 5.318 50 5 KKBARN CC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc(C(C)(C)C)c1 ZINC000015944974 553543802 /nfs/dbraw/zinc/54/38/02/553543802.db2.gz VQGYRPQDQQSVJC-UHFFFAOYSA-N 0 0 516.594 6.482 50 5 KKBARN COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000016383601 553561771 /nfs/dbraw/zinc/56/17/71/553561771.db2.gz BBXYTFJBYGTIJG-XMMPIXPASA-N 0 0 520.925 5.160 50 5 KKBARN Cc1ccc(C(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccccc2)C2CC2)cc1[N+](=O)[O-] ZINC000016647941 553570922 /nfs/dbraw/zinc/57/09/22/553570922.db2.gz FVQWGXSJHVPHTG-UHFFFAOYSA-N 0 0 510.594 5.261 50 5 KKBARN COc1ccc(-c2[nH]nc3c2[C@H](c2ccccc2[N+](=O)[O-])N(c2ccc(Br)cc2)C3=O)cc1 ZINC000020212852 553611753 /nfs/dbraw/zinc/61/17/53/553611753.db2.gz KNJIDCFBFXCQQJ-QHCPKHFHSA-N 0 0 505.328 5.506 50 5 KKBARN O=C(Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1[N+](=O)[O-] ZINC000020283338 553631654 /nfs/dbraw/zinc/63/16/54/553631654.db2.gz CAKVQPSLQIYBPE-UHFFFAOYSA-N 0 0 520.589 5.395 50 5 KKBARN CC1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccc(Cl)c(Cl)c2)=C(C)N1 ZINC000073389457 553653612 /nfs/dbraw/zinc/65/36/12/553653612.db2.gz CNRLMLZDFSCNFE-UHFFFAOYSA-N 0 0 606.293 7.721 50 5 KKBARN COc1ccc2[nH]c(=O)c(-c3c4oc5cc(O)ccc5c4nc4c3c(=O)[nH]n4C3CCCCCCC3)cc2c1 ZINC000079190509 553667625 /nfs/dbraw/zinc/66/76/25/553667625.db2.gz PXOXTUCJJFSXAK-UHFFFAOYSA-N 0 0 524.577 6.132 50 5 biogenic KKBARN O=c1[nH]n(C2CCCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3cc4cccc5c4n(c3=O)CC5)c12 ZINC000079479833 553672792 /nfs/dbraw/zinc/67/27/92/553672792.db2.gz CKRBUEOAOJKYEP-UHFFFAOYSA-N 0 0 520.589 6.565 50 5 KKBARN O=c1[nH]n(C2CCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3cc4cccc5c4n(c3=O)CCC5)c12 ZINC000079474884 553672811 /nfs/dbraw/zinc/67/28/11/553672811.db2.gz PURRUKKURJOOAT-UHFFFAOYSA-N 0 0 520.589 6.565 50 5 KKBARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCC2)cc2c1OCCO2 ZINC000079497740 553672878 /nfs/dbraw/zinc/67/28/78/553672878.db2.gz QLASPRFMCKAHGK-UHFFFAOYSA-N 0 0 501.539 6.084 50 5 KKBARN Oc1c2c(ccc3ccccc32)cc(-c2ccccc2)c1-c1c(O)c2c(ccc3ccccc32)cc1-c1ccccc1 ZINC000082028080 553673425 /nfs/dbraw/zinc/67/34/25/553673425.db2.gz UFYXKDMLGBKHIC-UHFFFAOYSA-N 0 0 538.646 10.712 50 5 KKBARN CC1(C)OCC(c2ccc3c(ccc(OCc4ccccc4)c3I)c2)([N+](=O)[O-])CO1 ZINC000082048731 553673573 /nfs/dbraw/zinc/67/35/73/553673573.db2.gz QPPLQJQIHCDCLP-UHFFFAOYSA-N 0 0 519.335 5.278 50 5 KKBARN CCOC(=O)[C@H]1CCCN(C(=O)CCc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)C1 ZINC000085409066 553679986 /nfs/dbraw/zinc/67/99/86/553679986.db2.gz QKELBKOEXSYPJX-DEOSSOPVSA-N 0 0 526.593 5.311 50 5 KKBARN O=C(C1CCCC1)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000085421941 553681400 /nfs/dbraw/zinc/68/14/00/553681400.db2.gz YBORQVWOTHMWLZ-UHFFFAOYSA-N 0 0 509.610 5.411 50 5 KKBARN CCOc1ccc(N2C(=O)/C(=C\c3ccc(C(C)(C)C)cc3)S(=O)(=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020662733 553685546 /nfs/dbraw/zinc/68/55/46/553685546.db2.gz FBWCTIPRLTZVNU-CSJROMOCSA-N 0 0 520.607 5.792 50 5 KKBARN O=C(c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1 ZINC000020664461 553686470 /nfs/dbraw/zinc/68/64/70/553686470.db2.gz LUYJSTHVCWSZAS-UHFFFAOYSA-N 0 0 512.429 5.467 50 5 KKBARN CCN=c1cc2oc3cc(NCC)c(C)cc3c(CCC(=O)NCCCCCNC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@H]34)c-2cc1C ZINC000087515659 553693244 /nfs/dbraw/zinc/69/32/44/553693244.db2.gz VWNYWMQTGMMBAE-GNXNGOQTSA-N 0 0 676.928 5.568 50 5 in-vitro KKBARN Cc1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1Sc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000089505541 553693804 /nfs/dbraw/zinc/69/38/04/553693804.db2.gz FQRIDHMLWNJNQY-UHFFFAOYSA-N 0 0 517.523 5.408 50 5 KKBARN COc1cccc(C2=NN(c3nc4ccc(C)cc4c(-c4ccccc4)n3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000089657540 553694161 /nfs/dbraw/zinc/69/41/61/553694161.db2.gz KHSJYYWJTGKMDH-LJAQVGFWSA-N 0 0 515.573 6.878 50 5 KKBARN O=c1[nH]n(C2CCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3cc4cc5c(cc4[nH]c3=O)OCO5)c12 ZINC000095473966 553701411 /nfs/dbraw/zinc/70/14/11/553701411.db2.gz DUVUNVWMFJACGX-UHFFFAOYSA-N 0 0 510.506 5.072 50 5 KKBARN Cc1ccc(-c2c3ccc(n3)c(-c3ccc(C)cc3)c3ccc([nH]3)c(-c3ccc(C)cc3)c3ccc(n3)c(-c3ccc(C)cc3)c3ccc2[nH]3)cc1 ZINC000095725718 553710808 /nfs/dbraw/zinc/71/08/08/553710808.db2.gz SFQNUQLWBBZIOZ-UHFFFAOYSA-N 0 0 670.860 12.772 50 5 KKBARN COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(Cl)cc(Cl)cc1Cl ZINC000095747867 553712643 /nfs/dbraw/zinc/71/26/43/553712643.db2.gz JMBJYNAFSFCIHM-UHFFFAOYSA-N 0 0 527.542 5.297 50 5 KKBARN O=C1c2ccccc2C(=CNc2ccc([N+](=O)[O-])cc2Cl)C(=O)N1c1cc(Cl)ccc1N1CCOCC1 ZINC000096022038 553719133 /nfs/dbraw/zinc/71/91/33/553719133.db2.gz AVZPXDJMQVMLQF-HKWRFOASSA-N 0 0 539.375 5.378 50 5 KKBARN CC(C)(C)[P@@](=Nc1ccccc1[N+](=O)[O-])(Oc1ccc(Br)cc1Br)c1ccncc1 ZINC000096022477 553721290 /nfs/dbraw/zinc/72/12/90/553721290.db2.gz KDCGPDCPKIZWEV-PMERELPUSA-N 0 0 553.191 7.466 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000096022731 553722336 /nfs/dbraw/zinc/72/23/36/553722336.db2.gz ZXSCXSAJACHKSR-OMZIQHPLSA-N 0 0 612.599 5.685 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000096022779 553722665 /nfs/dbraw/zinc/72/26/65/553722665.db2.gz WMXYERPACINAMK-QAWNHTNISA-N 0 0 518.476 6.218 50 5 KKBARN CC(=O)Nc1ccc(Nc2cc(Sc3ccc(Cl)cc3)c(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000096022912 553723149 /nfs/dbraw/zinc/72/31/49/553723149.db2.gz JBQSUMQRZOWLDJ-UHFFFAOYSA-N 0 0 545.948 6.395 50 5 KKBARN COc1ccc(Cn2cc([C@H](CC(=O)NCc3ccncc3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000096275874 553732964 /nfs/dbraw/zinc/73/29/64/553732964.db2.gz WPPZBJREAHRJKJ-MUUNZHRXSA-N 0 0 520.589 5.840 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1Cl)NCc1ccncc1 ZINC000096277941 553734583 /nfs/dbraw/zinc/73/45/83/553734583.db2.gz PJXIMMGEHWNGKC-VWLOTQADSA-N 0 0 525.008 6.485 50 5 KKBARN O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(OCc2ccccc2)c1)NCc1ccccc1 ZINC000096278901 553735766 /nfs/dbraw/zinc/73/57/66/553735766.db2.gz RTRLHBDDJVCLPP-HHHXNRCGSA-N 0 0 505.574 6.494 50 5 KKBARN CC(C)CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3sc4cc([N+](=O)[O-])ccc4n23)CC1 ZINC000096279547 553736016 /nfs/dbraw/zinc/73/60/16/553736016.db2.gz DOFWJNLUWNZXSM-UHFFFAOYSA-N 0 0 512.035 5.468 50 5 KKBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 ZINC000022278300 553736315 /nfs/dbraw/zinc/73/63/15/553736315.db2.gz SIJAXQVEAKJBCQ-UHFFFAOYSA-N 0 0 515.591 5.019 50 5 KKBARN O=C(C1CC1)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000096288046 553739163 /nfs/dbraw/zinc/73/91/63/553739163.db2.gz NZOLGHGYXCBGJD-UHFFFAOYSA-N 0 0 516.001 5.284 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1Cl)NCc1ccccc1 ZINC000096292287 553745880 /nfs/dbraw/zinc/74/58/80/553745880.db2.gz FDAANJYTQJAABI-SANMLTNESA-N 0 0 524.020 7.090 50 5 KKBARN Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)C5CCC5)CC4)n3c2)c1 ZINC000096292447 553746558 /nfs/dbraw/zinc/74/65/58/553746558.db2.gz DBOQKRZLBBQMRQ-UHFFFAOYSA-N 0 0 509.610 5.329 50 5 KKBARN Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1NC(=O)/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000022636717 553748739 /nfs/dbraw/zinc/74/87/39/553748739.db2.gz NZFCDFZMLZSFPJ-FYWRMAATSA-N 0 0 507.502 6.814 50 5 KKBARN CCCCOc1ccc(-c2cc(C(=O)OCCNc3ccc4nonc4c3[N+](=O)[O-])c3ccccc3n2)cc1 ZINC000097945456 553772431 /nfs/dbraw/zinc/77/24/31/553772431.db2.gz DHEXTTQZJDMDQD-UHFFFAOYSA-N 0 0 527.537 5.794 50 5 KKBARN Cc1cccc(Oc2ccc(N3C(=O)c4ccc(C(=O)OCC(=O)c5cccc([N+](=O)[O-])c5)cc4C3=O)cc2)c1C ZINC000097948048 553790749 /nfs/dbraw/zinc/79/07/49/553790749.db2.gz HHZDTUAYOWIDHL-UHFFFAOYSA-N 0 0 550.523 5.844 50 5 KKBARN Cc1nn(Cc2ccc([C@@H]3Nc4c(sc5nc(C(F)F)cc(-c6ccccc6)c54)C(=O)N3)o2)c(C)c1[N+](=O)[O-] ZINC000097948049 553790784 /nfs/dbraw/zinc/79/07/84/553790784.db2.gz DNJPQTBSYXNNIH-XMMPIXPASA-N 0 0 550.547 6.118 50 5 KKBARN CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1 ZINC000097948698 553795995 /nfs/dbraw/zinc/79/59/95/553795995.db2.gz UPONLZMEUBWETI-UHFFFAOYSA-N 0 0 594.912 6.426 50 5 KKBARN O=C(NC(=S)Nc1ccc2oc(-c3c4ccccc4ncc3-c3ccccc3)nc2c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000097949020 553798712 /nfs/dbraw/zinc/79/87/12/553798712.db2.gz HRLAVGSOOVDMIL-UHFFFAOYSA-N 0 0 630.686 6.582 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](c3ccc(Br)cc3)N4)cc([N+](=O)[O-])c2)cc1 ZINC000097949103 553799345 /nfs/dbraw/zinc/79/93/45/553799345.db2.gz PHBMBQWMQCLGQQ-ILBGXUMGSA-N 0 0 646.420 7.657 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Br)cc1 ZINC000097951130 553807228 /nfs/dbraw/zinc/80/72/28/553807228.db2.gz CEJLJSOTADIDOH-NRFANRHFSA-N 0 0 529.188 6.111 50 5 KKBARN O=[N+]([O-])c1cccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2nc3ccc(Cl)cc3c(-c3ccccc3)n2)c1 ZINC000097951385 553808542 /nfs/dbraw/zinc/80/85/42/553808542.db2.gz ANCDZHUZIJJPNR-HHHXNRCGSA-N 0 0 540.410 7.868 50 5 KKBARN COC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1 ZINC000097951884 553811710 /nfs/dbraw/zinc/81/17/10/553811710.db2.gz UFWXEAXBHQRPNY-RUZDIDTESA-N 0 0 519.970 5.422 50 5 KKBARN Cc1nn(-c2ccccn2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3cccc(C)c3)C1=N2 ZINC000097952406 553815702 /nfs/dbraw/zinc/81/57/02/553815702.db2.gz BUEXHOKTKWJLCA-NDEPHWFRSA-N 0 0 540.587 6.588 50 5 KKBARN COc1cccc(NC(=O)CSc2nnc3c4sc5nc(-c6ccccc6)c6c(c5c4ncn23)CCC6)c1 ZINC000097952606 553817092 /nfs/dbraw/zinc/81/70/92/553817092.db2.gz LSJCWLQUQQQBBZ-UHFFFAOYSA-N 0 0 538.658 5.782 50 5 KKBARN COc1ccc2c3ccc(OC(=O)[C@H](NS(=O)(=O)c4ccc(C)cc4)c4ccccc4)c(C)c3oc(=O)c2c1 ZINC000097952682 553817691 /nfs/dbraw/zinc/81/76/91/553817691.db2.gz IQNYHZVBQZBSJE-HHHXNRCGSA-N 0 0 543.597 5.197 50 5 KKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Br)cc1Cl ZINC000027521080 553827355 /nfs/dbraw/zinc/82/73/55/553827355.db2.gz IOXBIGXQPXCOHT-MTJSOVHGSA-N 0 0 514.763 5.729 50 5 KKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1Cl ZINC000027522057 553828432 /nfs/dbraw/zinc/82/84/32/553828432.db2.gz UNRBBPUBACXJTE-FBHDLOMBSA-N 0 0 515.309 5.528 50 5 KKBARN O=C(Nc1cc(Cl)ccc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000027521955 553828436 /nfs/dbraw/zinc/82/84/36/553828436.db2.gz CBKQHRJQDZTAPG-UKWGHVSLSA-N 0 0 508.720 6.104 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C)c1 ZINC000027522000 553828457 /nfs/dbraw/zinc/82/84/57/553828457.db2.gz XPVCGZQTWALIOL-BKUYFWCQSA-N 0 0 510.344 5.084 50 5 KKBARN COc1cc([N+](=O)[O-])ccc1NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000027522238 553828769 /nfs/dbraw/zinc/82/87/69/553828769.db2.gz ZKHOBVXCHOVCHW-HAHDFKILSA-N 0 0 518.526 5.219 50 5 KKBARN CCCCOc1ccc([C@H]2[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000027523023 553829887 /nfs/dbraw/zinc/82/98/87/553829887.db2.gz LEWVALIQIWRJGE-ZEQRLZLVSA-N 0 0 519.941 5.180 50 5 KKBARN O=[N+]([O-])c1cc(Nc2nc(-c3ccccc3Cl)nc3ccccc32)cc(Oc2ccc(F)cc2F)c1 ZINC000027533695 553832322 /nfs/dbraw/zinc/83/23/22/553832322.db2.gz MJBYXCDCGNJOMR-UHFFFAOYSA-N 0 0 504.880 7.673 50 5 KKBARN CCOc1ccc(Oc2cc(NC(=O)Cn3c4ccccc4c(=O)c4cc(C)ccc43)cc([N+](=O)[O-])c2)cc1 ZINC000027533606 553832360 /nfs/dbraw/zinc/83/23/60/553832360.db2.gz KNTYWPJVKDCTNT-UHFFFAOYSA-N 0 0 523.545 6.201 50 5 KKBARN CCCCc1ccc(-c2nc3ccccc3c(Nc3cc(Sc4ccc(F)cc4)cc([N+](=O)[O-])c3)n2)cc1 ZINC000027533578 553832385 /nfs/dbraw/zinc/83/23/85/553832385.db2.gz FWSMPVKTIZYGDV-UHFFFAOYSA-N 0 0 524.621 8.582 50 5 KKBARN CCOC(=O)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000097956694 553840756 /nfs/dbraw/zinc/84/07/56/553840756.db2.gz OHJHEUVFWKIZNW-JOCHJYFZSA-N 0 0 527.514 5.237 50 5 KKBARN CCCc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3)C[C@@H]2C)cc1 ZINC000029491437 553845158 /nfs/dbraw/zinc/84/51/58/553845158.db2.gz OIAHKRFFTUUJSB-FSDXYOIWSA-N 0 0 559.666 7.774 50 5 KKBARN O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1 ZINC000029492178 553845509 /nfs/dbraw/zinc/84/55/09/553845509.db2.gz TUXIISKWLAOFOR-UHFFFAOYSA-N 0 0 566.017 5.577 50 5 KKBARN Cc1sc(NC(=O)c2cc3c(ccc4ccccc43)o/c2=N\c2ccc(C)cc2)nc1-c1ccc(Oc2ccccc2)cc1 ZINC000097959090 553860738 /nfs/dbraw/zinc/86/07/38/553860738.db2.gz FZPSZJFJLWOMRB-WASYMBJWSA-N 0 0 593.708 9.603 50 5 KKBARN C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2c3ccccc3c(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c3ccccc32)cc1 ZINC000097961439 553877914 /nfs/dbraw/zinc/87/79/14/553877914.db2.gz BITWULPDIGXQDL-UHFFFAOYSA-N 0 0 686.898 14.505 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000097965417 553904505 /nfs/dbraw/zinc/90/45/05/553904505.db2.gz NJJSGDDOHKJLKD-MFUBYVTQSA-N 0 0 584.437 5.273 50 5 KKBARN CCN(CC)C(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(-c1cccc(F)c1)c2=O ZINC000033077964 553908031 /nfs/dbraw/zinc/90/80/31/553908031.db2.gz AESCMXVFIWJWMG-UHFFFAOYSA-N 0 0 506.559 5.207 50 5 KKBARN Cc1ccc(-c2nn3c4ccc(Nc5nnc(-c6ccc(C(N)=O)cc6)c6ccccc65)cc4nc3c3ccccc32)cc1 ZINC000097966878 553911501 /nfs/dbraw/zinc/91/15/01/553911501.db2.gz CBPSYGUPDYNPOG-UHFFFAOYSA-N 0 0 571.644 7.464 50 5 KKBARN O=C(Nc1cc(Sc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl ZINC000033353369 553924742 /nfs/dbraw/zinc/92/47/42/553924742.db2.gz KWFZOUZEHAYBQG-UHFFFAOYSA-N 0 0 654.877 8.204 50 5 KKBARN Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2s1 ZINC000033353640 553926226 /nfs/dbraw/zinc/92/62/26/553926226.db2.gz WULWYTWPRQCOOZ-UHFFFAOYSA-N 0 0 538.994 5.698 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000033354202 553928699 /nfs/dbraw/zinc/92/86/99/553928699.db2.gz ITHYJZTURXOKBD-BIAIOAHNSA-N 0 0 543.579 5.037 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])o1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000033354631 553930545 /nfs/dbraw/zinc/93/05/45/553930545.db2.gz WAVDZFKKZDEWGG-HSZRJFAPSA-N 0 0 628.395 6.359 50 5 KKBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1 ZINC000033354955 553932640 /nfs/dbraw/zinc/93/26/40/553932640.db2.gz ORKIHRWQYUITAZ-UERHPDGWSA-N 0 0 581.739 5.081 50 5 KKBARN O=C(C[C@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)[C@@H](Nc1ccccc1[N+](=O)[O-])c1ccccc1)c1ccccc1 ZINC000033355114 553933179 /nfs/dbraw/zinc/93/31/79/553933179.db2.gz QFFRUDKBZNZJIJ-WDJITTCOSA-N 0 0 554.646 8.304 50 5 KKBARN O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc(C2(c3ccc(N4C(=O)c5cccc([N+](=O)[O-])c5C4=O)cc3)c3ccccc3-c3ccccc32)cc1 ZINC000033355224 553933680 /nfs/dbraw/zinc/93/36/80/553933680.db2.gz KFEJYHLCGSWZBN-UHFFFAOYSA-N 0 0 698.647 7.467 50 5 KKBARN COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5c6ccccc6cc6ccccc65)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000097968619 553933739 /nfs/dbraw/zinc/93/37/39/553933739.db2.gz NLBYPIMAKPLPGJ-PECNEJNESA-N 0 0 580.709 6.642 50 5 KKBARN Cc1cc(CSc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc32)c(CSc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc32)cc1C ZINC000033355352 553934113 /nfs/dbraw/zinc/93/41/13/553934113.db2.gz RANGDNUWYXFFJO-UHFFFAOYSA-N 0 0 632.636 7.617 50 5 KKBARN O=C(c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@@]2=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000033356412 553941426 /nfs/dbraw/zinc/94/14/26/553941426.db2.gz ZUJXLBFPBCBPFZ-HUESYALOSA-N 0 0 601.084 5.538 50 5 KKBARN Cc1c(C(=O)N2CCc3ccccc3C2)sc2nc(SCc3cccc([N+](=O)[O-])c3)n(CCc3ccccc3)c(=O)c12 ZINC000033356565 553942481 /nfs/dbraw/zinc/94/24/81/553942481.db2.gz RGXNFGVHYVGCGG-UHFFFAOYSA-N 0 0 596.734 6.408 50 5 KKBARN O=C(c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000033358214 553953702 /nfs/dbraw/zinc/95/37/02/553953702.db2.gz GNTSODVFCKWKHV-GDLZYMKVSA-N 0 0 622.972 7.709 50 5 KKBARN O=C(Oc1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c(C(=O)c2ccccc2)c1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000033359857 553957382 /nfs/dbraw/zinc/95/73/82/553957382.db2.gz HHEAKHAQGNBWFY-UHFFFAOYSA-N 0 0 670.222 6.697 50 5 in-vitro KKBARN COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccc(N4CCOCC4)c([N+](=O)[O-])c2)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000097971205 553961329 /nfs/dbraw/zinc/96/13/29/553961329.db2.gz PNLLOSCXBMKJBK-WHMLYYSLSA-N 0 0 582.657 5.885 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3cccs3)CCC[C@H]2[C@H]1c1cccs1 ZINC000097971214 553961334 /nfs/dbraw/zinc/96/13/34/553961334.db2.gz BKOYERJOPBZSCY-ICTSSJGQSA-N 0 0 534.663 5.991 50 5 KKBARN COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccc(N4CCOCC4)c([N+](=O)[O-])c2)[C@H]3c2ccc(OC)cc2)cc1 ZINC000097971207 553961372 /nfs/dbraw/zinc/96/13/72/553961372.db2.gz PNLLOSCXBMKJBK-PYAZBDDUSA-N 0 0 582.657 5.885 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000097971236 553961622 /nfs/dbraw/zinc/96/16/22/553961622.db2.gz AKSZYOCCHXPUBR-WYFUUEIOSA-N 0 0 570.602 6.737 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@H]3c2ccc(OCC)cc2)cc1 ZINC000097971238 553961636 /nfs/dbraw/zinc/96/16/36/553961636.db2.gz AKSZYOCCHXPUBR-JMVGWDRJSA-N 0 0 570.602 6.737 50 5 KKBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1c2ccccc2nc2c1CCC/C2=C\c1cccc([N+](=O)[O-])c1 ZINC000097979606 553980807 /nfs/dbraw/zinc/98/08/07/553980807.db2.gz VZPPHCMCJZDWCC-HAVVHWLPSA-N 0 0 568.585 7.637 50 5 KKBARN Cc1ccc(Sc2ccc(C=C(Cl)c3nc(=O)c4c(-c5cccs5)csc4[nH]3)cc2[N+](=O)[O-])cc1 ZINC000097981645 553995992 /nfs/dbraw/zinc/99/59/92/553995992.db2.gz RNFQSEQNYAWJPC-WQRHYEAKSA-N 0 0 538.075 8.230 50 5 KKBARN Cc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC3)cc1 ZINC000034759292 554000973 /nfs/dbraw/zinc/00/09/73/554000973.db2.gz UZIGJNAOINIGFE-UHFFFAOYSA-N 0 0 501.587 5.229 50 5 KKBARN CC(C)c1ccc(-[n+]2c([O-])c(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)c3c4sc5ccccc5n4c(-c4cccc(S(=O)(=O)N(C)C)c4)nc2-3)cc1 ZINC000097982672 554004772 /nfs/dbraw/zinc/00/47/72/554004772.db2.gz PZVFMHJASXQUBC-UHFFFAOYSA-O 0 0 754.936 6.207 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C\c3ccc(Br)cc3)CCC[C@@H]2[C@H]1c1ccc(Br)cc1 ZINC000097982714 554005179 /nfs/dbraw/zinc/00/51/79/554005179.db2.gz OOCCWTBJFYDRNB-UCNGGQBMSA-N 0 0 629.736 8.210 50 5 KKBARN Cc1ccc([P@@](=Nc2ccc([N+](=O)[O-])cc2)(Oc2ccc(Br)cc2Br)C(C)(C)C)o1 ZINC000097983386 554009049 /nfs/dbraw/zinc/00/90/49/554009049.db2.gz IINRVTZVFDJSCU-SSEXGKCCSA-N 0 0 556.191 7.972 50 5 KKBARN CCOc1ccc(NC(=O)c2cc(Oc3c(F)c(F)c(F)c(F)c3F)cc(C(=O)Nc3ccc(OCC)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000097984244 554015015 /nfs/dbraw/zinc/01/50/15/554015015.db2.gz UPLVJLWYVYNXKM-UHFFFAOYSA-N 0 0 676.507 7.293 50 5 KKBARN O=C(NCCC12CC3CC(C1)CC(CCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)(C3)C2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000097984452 554016863 /nfs/dbraw/zinc/01/68/63/554016863.db2.gz HHWKHOARTGFRKE-UHFFFAOYSA-N 0 0 589.476 6.336 50 5 KKBARN CCN(CC)[P@](/C=C1/N(C)c2ccccc2C1(C)C)(=NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)c1ccccc1n2CC ZINC000097984701 554017882 /nfs/dbraw/zinc/01/78/82/554017882.db2.gz OBIQUUKRGRFVJR-MQLIANQLSA-N 0 0 633.733 8.915 50 5 KKBARN COc1ccc(C(=O)Nc2cc3c(cc2[P@@](=O)(Nc2ccccc2[N+](=O)[O-])N2CCOCC2)C(C)(C)[C@H](C)N3C)cc1OC ZINC000097984784 554018550 /nfs/dbraw/zinc/01/85/50/554018550.db2.gz ZRBSCHOKDSRFGB-SYRFBUMGSA-N 0 0 623.647 5.243 50 5 KKBARN O=C(Nc1ccc(Cc2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)cc2)cc1)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000097984940 554019632 /nfs/dbraw/zinc/01/96/32/554019632.db2.gz MPDHGHPEZHQJIG-UHFFFAOYSA-N 0 0 790.877 5.173 50 5 KKBARN Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccc4oc5ccc(NC(=O)c6cc7c(C)nn(-c8ccccc8)c7s6)cc5c(=O)c4c3)cc12 ZINC000097984968 554019651 /nfs/dbraw/zinc/01/96/51/554019651.db2.gz JLKITZPUMRDIOT-UHFFFAOYSA-N 0 0 706.809 8.868 50 5 KKBARN O=C(N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 ZINC000097994400 554031513 /nfs/dbraw/zinc/03/15/13/554031513.db2.gz SSEFKEQAWHHYBA-OAQYLSRUSA-N 0 0 537.856 5.526 50 5 KKBARN O=C(Nc1cccc(I)c1)c1cccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)c1 ZINC000097996130 554038403 /nfs/dbraw/zinc/03/84/03/554038403.db2.gz BCRAXHJERVYAEL-UHFFFAOYSA-N 0 0 605.344 6.045 50 5 KKBARN O=C(c1ccc(Cl)cc1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000097997113 554039918 /nfs/dbraw/zinc/03/99/18/554039918.db2.gz ZDZQPJMAWWFCFB-MHZLTWQESA-N 0 0 627.882 7.511 50 5 KKBARN CC(C)[C@@H]1Cc2c(sc3c2c2nnc(SCC(=O)c4ccc(Br)cc4)n2c2nnc(SCC(=O)c4ccc(Br)cc4)n23)CO1 ZINC000097999683 554044978 /nfs/dbraw/zinc/04/49/78/554044978.db2.gz WDFMMXAPMJHZPK-QHCPKHFHSA-N 0 0 772.570 7.559 50 5 KKBARN Cc1ccc(-c2nn3c4ccc(NC(=O)Cn5nc(-c6ccc(C)cc6)c6ccccc6c5=O)cc4nc3c3ccccc32)cc1 ZINC000097999693 554045019 /nfs/dbraw/zinc/04/50/19/554045019.db2.gz IINUCVRRYQKRNR-UHFFFAOYSA-N 0 0 600.682 7.335 50 5 KKBARN O=C(Nc1cc(Oc2ccc3c(c2)CCC3)cc([N+](=O)[O-])c1)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F ZINC000097999676 554045033 /nfs/dbraw/zinc/04/50/33/554045033.db2.gz UJVLNYRBWUCZLT-RPWUZVMVSA-N 0 0 615.971 7.777 50 5 KKBARN CC[C@@H]1CCCCN1CC(=O)Nc1sc2c(c1C(=O)Nc1cccc([N+](=O)[O-])c1)CC[C@@H](C(C)(C)C)C2 ZINC000035415640 554049682 /nfs/dbraw/zinc/04/96/82/554049682.db2.gz KMIRVBGIUYWYKN-UYAOXDASSA-N 0 0 526.703 6.263 50 5 KKBARN CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000098000290 554049843 /nfs/dbraw/zinc/04/98/43/554049843.db2.gz SEYMZTBNRWSFSB-JBOQNHBVSA-N 0 0 565.582 5.624 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)c1ccccc1C(c1cc(C)ccc1C)=NN2c1ccccc1 ZINC000098002719 554054537 /nfs/dbraw/zinc/05/45/37/554054537.db2.gz CISJKYBSEAYNPJ-HKBQPEDESA-N 0 0 547.640 6.750 50 5 KKBARN Cc1cc(C)n(-c2cc(N3CCN(c4nc(-c5ccc(Br)cc5)cs4)CC3)ccc2[N+](=O)[O-])n1 ZINC000098005844 554059284 /nfs/dbraw/zinc/05/92/84/554059284.db2.gz DBPIGRQAKGMDKK-UHFFFAOYSA-N 0 0 539.459 5.610 50 5 KKBARN CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035700083 554063636 /nfs/dbraw/zinc/06/36/36/554063636.db2.gz CFPSAGUIJLONOS-UHFFFAOYSA-N 0 0 519.646 5.966 50 5 KKBARN CCCN1C(=O)N[C@@H](c2ccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)C(C(=O)OCC(C)C)=C1C ZINC000035710479 554066059 /nfs/dbraw/zinc/06/60/59/554066059.db2.gz VGLVNHOISGBBHX-UFCYUWOPSA-N 0 0 520.586 5.196 50 5 KKBARN CCCN1C(=O)N[C@H](c2cccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)C(C(=O)OCC(C)C)=C1C ZINC000035712169 554066800 /nfs/dbraw/zinc/06/68/00/554066800.db2.gz HYHFKMFCPPQSKA-HSZRJFAPSA-N 0 0 509.563 5.188 50 5 KKBARN O=C(c1cc(-c2ccc(F)cc2)nn1-c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035725722 554068556 /nfs/dbraw/zinc/06/85/56/554068556.db2.gz LEULRXMGSRREKO-UHFFFAOYSA-N 0 0 505.937 5.202 50 5 KKBARN O=C(c1cccc(F)c1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000098009892 554072300 /nfs/dbraw/zinc/07/23/00/554072300.db2.gz AQNZIDYOYMUHHR-UHFFFAOYSA-N 0 0 535.579 5.674 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCCc1ccccc1 ZINC000035872623 554087271 /nfs/dbraw/zinc/08/72/71/554087271.db2.gz SGMLCEQGOAMOCQ-MUUNZHRXSA-N 0 0 521.592 6.618 50 5 KKBARN CCN1CCN(C(=O)C[C@@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2cccc(F)c2)CC1 ZINC000035872637 554087374 /nfs/dbraw/zinc/08/73/74/554087374.db2.gz SFWFDROSAZIOSL-AREMUKBSSA-N 0 0 514.601 5.423 50 5 KKBARN COCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000098015735 554101866 /nfs/dbraw/zinc/10/18/66/554101866.db2.gz UQFXKGFUNMTPCX-UHFFFAOYSA-N 0 0 527.459 5.139 50 5 KKBARN CC[C@@H](C)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000098016866 554104227 /nfs/dbraw/zinc/10/42/27/554104227.db2.gz YGCAHACUEKKDIU-CYBMUJFWSA-N 0 0 522.414 5.690 50 5 KKBARN COc1ccc(CCN(CCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC ZINC000098016997 554105243 /nfs/dbraw/zinc/10/52/43/554105243.db2.gz HXUUGRRYBXHHRQ-UHFFFAOYSA-N 0 0 610.092 5.806 50 5 KKBARN Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)nnc1-c1ccccc1Cl ZINC000098017614 554109413 /nfs/dbraw/zinc/10/94/13/554109413.db2.gz BMRZWUZLOZWVKP-UHFFFAOYSA-N 0 0 666.616 7.169 50 5 KKBARN CC(C)N(CC(=O)N1CCCC[C@@H]1c1nc(-c2cccc(Cl)c2)no1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000098021286 554117826 /nfs/dbraw/zinc/11/78/26/554117826.db2.gz XESMHQROOHQAHP-HXUWFJFHSA-N 0 0 546.411 5.556 50 5 KKBARN C[C@@H](CCc1ccccc1)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000098021334 554118103 /nfs/dbraw/zinc/11/81/03/554118103.db2.gz WCEJABBNNJJQKN-QABMSTFYSA-N 0 0 549.646 7.396 50 5 KKBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000098021442 554118642 /nfs/dbraw/zinc/11/86/42/554118642.db2.gz VOWGPWYILTUPKW-UHFFFAOYSA-N 0 0 549.675 6.211 50 5 KKBARN O=[N+]([O-])c1cccc(-c2csc(N3CCN(CCCN4c5ccccc5Sc5ccc(C(F)(F)F)cc54)CC3)n2)c1 ZINC000098042869 554123011 /nfs/dbraw/zinc/12/30/11/554123011.db2.gz MTJITVNXCQGPPK-UHFFFAOYSA-N 0 0 597.688 7.552 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc4oc5ccccc5c4c3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000098043328 554126770 /nfs/dbraw/zinc/12/67/70/554126770.db2.gz MBEXQGHGNGMBSR-OAQYLSRUSA-N 0 0 556.644 6.178 50 5 KKBARN Cc1ccccc1NC(=O)C1(NC(=O)c2cccc(N3C(=O)CS[C@H]3c3ccc([N+](=O)[O-])cc3)c2)CCCCC1 ZINC000098044753 554129455 /nfs/dbraw/zinc/12/94/55/554129455.db2.gz YSIGIUVSYVETKJ-NDEPHWFRSA-N 0 0 558.660 5.753 50 5 KKBARN O=C(NN1C(=O)c2cc(I)ccc2N[C@@H]1c1ccc([N+](=O)[O-])s1)c1ccc(OCc2ccccc2)cc1 ZINC000098045868 554134057 /nfs/dbraw/zinc/13/40/57/554134057.db2.gz YMIZJILEGASLMX-DEOSSOPVSA-N 0 0 626.432 5.751 50 5 KKBARN CCOc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)cc1 ZINC000098046180 554136423 /nfs/dbraw/zinc/13/64/23/554136423.db2.gz MYTMRJJVSRDDPA-UHFFFAOYSA-N 0 0 525.512 6.452 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cccc(COc6ccc(Br)cc6)c5)nc34)c21 ZINC000098046184 554136456 /nfs/dbraw/zinc/13/64/56/554136456.db2.gz OHLHRCPMEDZVJI-UHFFFAOYSA-N 0 0 552.404 7.142 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(F)c(Cl)c6)o5)nc34)c21 ZINC000098046176 554136472 /nfs/dbraw/zinc/13/64/72/554136472.db2.gz DVHFOWVWGLWMRN-UHFFFAOYSA-N 0 0 533.894 6.846 50 5 KKBARN COc1ccc(NC(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccco4)c3c2N)c([N+](=O)[O-])c1 ZINC000098048885 554162339 /nfs/dbraw/zinc/16/23/39/554162339.db2.gz NSKBXGOZQJKEFV-UHFFFAOYSA-N 0 0 520.954 6.628 50 5 KKBARN COc1ccc(Br)cc1[C@H]1[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Br)c(C)c1 ZINC000098050032 554171375 /nfs/dbraw/zinc/17/13/75/554171375.db2.gz CIKCSRCSDVAMRD-VXKWHMMOSA-N 0 0 615.234 5.190 50 5 KKBARN COc1ccc(-c2nn3c(SCC(=O)Nc4ccccc4C(F)(F)F)nc4ccccc4c3nc2=O)cc1 ZINC000098082118 554176609 /nfs/dbraw/zinc/17/66/09/554176609.db2.gz BYYXROXNKZOHIL-UHFFFAOYSA-N 0 0 537.523 5.063 50 5 KKBARN CCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])c2cc(Br)ccc21 ZINC000100022242 554182124 /nfs/dbraw/zinc/18/21/24/554182124.db2.gz YNOVAMARHHXKQW-XDJHFCHBSA-N 0 0 531.366 5.354 50 5 KKBARN CCCCCOc1ccc(C=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000100045963 554193541 /nfs/dbraw/zinc/19/35/41/554193541.db2.gz VXKVFWODXWOEIA-UHFFFAOYSA-N 0 0 520.454 6.458 50 5 KKBARN O=c1c2ccc3c4ccc5c(=O)n(CCc6ccccc6)c(=O)c6ccc(c7ccc(c(=O)n1CCc1ccccc1)c2c37)c4c56 ZINC000100051193 554194564 /nfs/dbraw/zinc/19/45/64/554194564.db2.gz IIKSFQIOFHBWSO-UHFFFAOYSA-N 0 0 598.658 6.448 50 5 KKBARN COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)c([C@@H](C)O)c4C)c([C@@H](C)O)c3C ZINC000100070406 554200949 /nfs/dbraw/zinc/20/09/49/554200949.db2.gz IPZCRVPHNHUAAF-FGZHOGPDSA-N 0 0 626.754 6.421 50 5 KKBARN C[C@@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100097725 554218905 /nfs/dbraw/zinc/21/89/05/554218905.db2.gz UEHIQHAGEMILKQ-AOXVDABRSA-N 0 0 603.583 5.885 50 5 KKBARN C[C@H]1C[C@H](N(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)c2ccccc2)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000100112866 554222293 /nfs/dbraw/zinc/22/22/93/554222293.db2.gz LWLXBSZSSOASIX-JMQGSBJISA-N 0 0 605.434 7.637 50 5 KKBARN CC1=CC(C)(C)N(C(=O)COc2ccccc2[N+](=O)[O-])c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21 ZINC000100113159 554222547 /nfs/dbraw/zinc/22/25/47/554222547.db2.gz FLIRCDQGJNQJMY-UHFFFAOYSA-N 0 0 594.711 8.585 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)c1cc(-c2nc3ccccc3[nH]2)c(-c2ccc([N+](=O)[O-])cc2)n2c3ccccc3nc12 ZINC000100154352 554232598 /nfs/dbraw/zinc/23/25/98/554232598.db2.gz JCZWEZMQMLDVEP-UHFFFAOYSA-N 0 0 554.522 6.745 50 5 KKBARN Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)N[C@@H](C)c3ccccc3)c2)cc1 ZINC000037280386 554233656 /nfs/dbraw/zinc/23/36/56/554233656.db2.gz FPASSIKLTIRTSR-QHCPKHFHSA-N 0 0 507.590 6.170 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2nc(-c3ccccc3Cl)nc3cc(Cl)ccc32)CC1 ZINC000037382114 554238056 /nfs/dbraw/zinc/23/80/56/554238056.db2.gz CRAISZMOXNBSLY-UHFFFAOYSA-N 0 0 508.365 5.474 50 5 KKBARN Cc1cc(OP(=O)(Oc2ccc([N+](=O)[O-])c(C)c2)Oc2ccc([N+](=O)[O-])c(C)c2)ccc1[N+](=O)[O-] ZINC000100172283 554238793 /nfs/dbraw/zinc/23/87/93/554238793.db2.gz SNIKDGGXGSYRMO-UHFFFAOYSA-N 0 0 503.360 5.981 50 5 KKBARN CC[C@H](C)NC(=O)c1ccc(CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccc(C)cc2)cc1 ZINC000037397822 554240016 /nfs/dbraw/zinc/24/00/16/554240016.db2.gz HENMANGHBMCUKC-IBGZPJMESA-N 0 0 501.612 5.972 50 5 KKBARN CCCN(C)C(=O)c1ccc(CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2OC)cc1 ZINC000037397487 554240055 /nfs/dbraw/zinc/24/00/55/554240055.db2.gz ROSWTGMWSPGZNI-UHFFFAOYSA-N 0 0 517.611 5.625 50 5 KKBARN CC(C)CNC(=O)c1ccc(CSc2nnc(-c3ccccc3[N+](=O)[O-])n2Cc2ccccc2)cc1 ZINC000037398427 554240550 /nfs/dbraw/zinc/24/05/50/554240550.db2.gz JUZBFHCMVZALKY-UHFFFAOYSA-N 0 0 501.612 5.580 50 5 KKBARN Cc1ccc(S(=O)(=O)N2C/C(=C\c3cccc(I)c3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000100202965 554247233 /nfs/dbraw/zinc/24/72/33/554247233.db2.gz LKJLIPLEPXVOOP-CXUHLZMHSA-N 0 0 577.356 5.166 50 5 KKBARN O=C(N1C=CN(c2ccccc2[N+](=O)[O-])[C@@H]1c1nccn1-c1ccccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100217922 554251197 /nfs/dbraw/zinc/25/11/97/554251197.db2.gz UQXRZNAFGOMWLV-FKOJCRHBSA-N 0 0 540.580 5.724 50 5 KKBARN CCOC(=O)N1C=CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])[C@@H]1c1nccn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000100217447 554251213 /nfs/dbraw/zinc/25/12/13/554251213.db2.gz CCPUPIGBQAXHQQ-FQEVSTJZSA-N 0 0 586.405 6.175 50 5 KKBARN CCOc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000100230783 554256739 /nfs/dbraw/zinc/25/67/39/554256739.db2.gz MUXYDAAPYIAMIJ-IWIPYMOSSA-N 0 0 579.447 6.977 50 5 KKBARN O=C(Nc1ccc2sc3ccc(Cl)cc3c(=O)c2c1)C(=O)c1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000100241303 554260568 /nfs/dbraw/zinc/26/05/68/554260568.db2.gz YZSACCIFLMSFMP-UHFFFAOYSA-N 0 0 557.458 7.546 50 5 KKBARN CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)OC)c(CCC(=O)OC)c4C)c(C)c3CC ZINC000100288435 554281511 /nfs/dbraw/zinc/28/15/11/554281511.db2.gz SQMOJNBMZGPIKC-UHFFFAOYSA-N 0 0 594.756 7.440 50 5 KKBARN Cc1cc(Cl)ccc1OCCNC(=O)c1cc(C(=O)NCCOc2ccc(Cl)cc2C)cc([N+](=O)[O-])c1 ZINC000100288886 554281771 /nfs/dbraw/zinc/28/17/71/554281771.db2.gz BVWRNBJSHVTWDF-UHFFFAOYSA-N 0 0 546.407 5.136 50 5 KKBARN O=C(c1ccc(Cl)cc1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000040487491 554287304 /nfs/dbraw/zinc/28/73/04/554287304.db2.gz UFTUCCWNURIMLI-FUCCLGBASA-N 0 0 516.941 6.593 50 5 KKBARN O=C(c1ccc(Cl)cc1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000040487498 554287379 /nfs/dbraw/zinc/28/73/79/554287379.db2.gz LJIUBPVRISHRAV-YLWWCXOXSA-N 0 0 516.941 6.593 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NCCc1ccccc1 ZINC000100302134 554291935 /nfs/dbraw/zinc/29/19/35/554291935.db2.gz HLWDBIVKPNFSTH-UHFFFAOYSA-N 0 0 535.453 5.067 50 5 KKBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(c2nc3ccccc3c(NC3CCCC3)n2)CC1 ZINC000100302130 554291941 /nfs/dbraw/zinc/29/19/41/554291941.db2.gz AHDIVEUAIIQJRT-UHFFFAOYSA-N 0 0 531.495 5.146 50 5 KKBARN C[C@H](Nc1cc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000100309986 554299508 /nfs/dbraw/zinc/29/95/08/554299508.db2.gz HJNRGABMMPFDEW-ZBBKGZSWSA-N 0 0 569.684 5.031 50 5 KKBARN CCOc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1OC(C)C ZINC000100330477 554312993 /nfs/dbraw/zinc/31/29/93/554312993.db2.gz RFVJASLEUCXAFU-YBFXNURJSA-N 0 0 521.389 5.780 50 5 KKBARN O=C(NCc1ccco1)c1ccc2c3nc4ccccc4n3c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc2c1 ZINC000050861796 554328128 /nfs/dbraw/zinc/32/81/28/554328128.db2.gz QUURCLZHCAYKQK-UHFFFAOYSA-N 0 0 567.030 5.512 50 5 KKBARN CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccc(C(=O)OCC)cc2)c2nc3ccccc3n21 ZINC000050861852 554328307 /nfs/dbraw/zinc/32/83/07/554328307.db2.gz XKXBLIMNJBUTGE-UHFFFAOYSA-N 0 0 524.649 5.449 50 5 KKBARN COc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3C)c3nc4ccccc4n32)c(OC)c1 ZINC000050861962 554328324 /nfs/dbraw/zinc/32/83/24/554328324.db2.gz GEOUTUGCOVXHMP-UHFFFAOYSA-N 0 0 573.725 6.674 50 5 KKBARN O=C(Oc1ccccc1-c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100353406 554332206 /nfs/dbraw/zinc/33/22/06/554332206.db2.gz YXWKQHDZTITNEE-UHFFFAOYSA-N 0 0 574.414 5.425 50 5 KKBARN CC(C)Cc1nc2sc3c(ncn4c(SCC(=O)N[C@@H](C)CCc5ccccc5)nnc34)c2c2c1CCCC2 ZINC000053319259 554337012 /nfs/dbraw/zinc/33/70/12/554337012.db2.gz ITZYSPXBGLDJKF-IBGZPJMESA-N 0 0 558.777 6.194 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000100358683 554339466 /nfs/dbraw/zinc/33/94/66/554339466.db2.gz XZLLTSNYAPBIOJ-FSJBWODESA-N 0 0 528.945 6.211 50 5 KKBARN CC(C)c1ccccc1NC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000100360078 554342205 /nfs/dbraw/zinc/34/22/05/554342205.db2.gz UTCGSUQGECUVAT-MFKUBSTISA-N 0 0 531.590 5.972 50 5 KKBARN O=C1S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000100365022 554350933 /nfs/dbraw/zinc/35/09/33/554350933.db2.gz UWDIPESCEDAWIM-BHGWPJFGSA-N 0 0 538.412 7.141 50 5 KKBARN Cc1ccc2nc(-c3ccc(N4C(=O)[C@@H]5CC=CC[C@@H]5C4=O)cc3)cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000100395910 554368956 /nfs/dbraw/zinc/36/89/56/554368956.db2.gz YOMAUMDTGKVSOO-PLQXJYEYSA-N 0 0 575.577 5.614 50 5 KKBARN O=C(CN1C(=O)S/C(=C/c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O)Nc1ccc(F)cc1 ZINC000100420527 554385743 /nfs/dbraw/zinc/38/57/43/554385743.db2.gz ZERQTTHZAKJOFV-SRZZPIQSSA-N 0 0 561.469 6.220 50 5 KKBARN CC=c1c(C)c2cc3nc(c4cc(O)c5c(C)c(cc6nc(cc1n2)c(C)c6CC)[nH]c5=4)[C@H](CCC(=O)OC)[C@@H]3C ZINC000100425575 554387063 /nfs/dbraw/zinc/38/70/63/554387063.db2.gz QYPDYOQKLXRZQA-PGRDOPGGSA-N 0 0 548.687 7.302 50 5 KKBARN O=C(Nc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(-c2nc3ccccc3[nH]2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000100475230 554400634 /nfs/dbraw/zinc/40/06/34/554400634.db2.gz DLSNPKWREDYSSM-UHFFFAOYSA-N 0 0 522.477 5.551 50 5 KKBARN O=C(Nc1ccc2oc(-c3ccc(I)cc3)nc2c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000059515027 554402070 /nfs/dbraw/zinc/40/20/70/554402070.db2.gz LJQJPLOOYQXOFB-UHFFFAOYSA-N 0 0 519.682 5.913 50 5 KKBARN COc1ccc([C@@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1Br ZINC000059515030 554402060 /nfs/dbraw/zinc/40/20/60/554402060.db2.gz PEPWIGNJMMPUFF-YADHBBJMSA-N 0 0 570.783 5.080 50 5 KKBARN Cc1ccccc1N(CCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100487448 554402421 /nfs/dbraw/zinc/40/24/21/554402421.db2.gz GFKSAOIIPYQDBR-UHFFFAOYSA-N 0 0 607.450 7.420 50 5 KKBARN O=[N+]([O-])c1cccc(/C=C2\CCC[C@@H]3C2=NN(c2nc(-c4ccccc4)cs2)[C@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000100490245 554402625 /nfs/dbraw/zinc/40/26/25/554402625.db2.gz XLNNSJNPQWTFHX-JEIAPZFISA-N 0 0 537.601 7.428 50 5 KKBARN O=[N+]([O-])c1cccc(/C=C2\CCC[C@H]3C2=NN(c2nc(-c4ccc(Br)cc4)cs2)[C@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000100490238 554402670 /nfs/dbraw/zinc/40/26/70/554402670.db2.gz OLXHDERNBBFXMA-BOIOHCFISA-N 0 0 616.497 8.190 50 5 KKBARN CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000059522527 554403773 /nfs/dbraw/zinc/40/37/73/554403773.db2.gz GDIODBFOHZMHGD-UHFFFAOYSA-N 0 0 542.953 5.515 50 5 KKBARN Cc1cc(N2C(=O)[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2cccc(Br)c2)ccc1Br ZINC000059523143 554404232 /nfs/dbraw/zinc/40/42/32/554404232.db2.gz WRCXULXDBPGGAV-RTWAWAEBSA-N 0 0 585.208 5.181 50 5 KKBARN O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100503179 554406355 /nfs/dbraw/zinc/40/63/55/554406355.db2.gz ZNDBIVHUFATIHM-UHFFFAOYSA-N 0 0 530.234 5.168 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000100533749 554411435 /nfs/dbraw/zinc/41/14/35/554411435.db2.gz LYCCOGMSIYGCNJ-RWTNITNYSA-N 0 0 584.437 5.273 50 5 KKBARN CCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)cc1[N+](=O)[O-] ZINC000100539702 554412795 /nfs/dbraw/zinc/41/27/95/554412795.db2.gz JGRFQWHKZLQVMX-UHFFFAOYSA-N 0 0 532.350 6.970 50 5 KKBARN COc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000059646468 554417442 /nfs/dbraw/zinc/41/74/42/554417442.db2.gz VPZLSSPGLMFPDJ-UHFFFAOYSA-N 0 0 524.382 5.053 50 5 KKBARN Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000059646700 554417462 /nfs/dbraw/zinc/41/74/62/554417462.db2.gz WRIDGKKMGIJSGI-UHFFFAOYSA-N 0 0 547.658 6.030 50 5 KKBARN COc1ccc(Br)c(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccccc2Br)c1 ZINC000100566442 554420031 /nfs/dbraw/zinc/42/00/31/554420031.db2.gz GSWMHYMQAAGSRT-CIAFOILYSA-N 0 0 575.213 5.538 50 5 KKBARN O=C(Nc1ccccc1Br)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl ZINC000100567447 554420402 /nfs/dbraw/zinc/42/04/02/554420402.db2.gz YSMVOEXGGKRJRJ-JAIQZWGSSA-N 0 0 518.726 5.559 50 5 KKBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Br)c(C)c1 ZINC000100567462 554420407 /nfs/dbraw/zinc/42/04/07/554420407.db2.gz NOEBYJOKVVUZMJ-MTJSOVHGSA-N 0 0 544.789 5.737 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Br)cc2)cc1Br ZINC000100567390 554420431 /nfs/dbraw/zinc/42/04/31/554420431.db2.gz ZLYGYSHCHGIGEI-NDENLUEZSA-N 0 0 575.213 5.538 50 5 KKBARN Cc1cc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1Br ZINC000100567523 554420639 /nfs/dbraw/zinc/42/06/39/554420639.db2.gz AANZMEZDMQKCIY-NHDPSOOVSA-N 0 0 559.760 5.637 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000100569429 554421000 /nfs/dbraw/zinc/42/10/00/554421000.db2.gz DZILKNZVSCJHAF-JMIUGGIZSA-N 0 0 565.207 6.082 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(C)c(Cl)c2)cc1Br ZINC000100569562 554421246 /nfs/dbraw/zinc/42/12/46/554421246.db2.gz XTNJMFOGUOLUJS-NHDPSOOVSA-N 0 0 544.789 5.737 50 5 KKBARN COc1ccc(Br)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1Cl ZINC000100569489 554421291 /nfs/dbraw/zinc/42/12/91/554421291.db2.gz JHWAIWCBJQEWBJ-NDENLUEZSA-N 0 0 530.762 5.429 50 5 KKBARN COc1ccc(Cl)cc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cc(Br)ccc1OC ZINC000100569469 554421365 /nfs/dbraw/zinc/42/13/65/554421365.db2.gz LSVMXRAKCWDWMW-JAIQZWGSSA-N 0 0 560.788 5.438 50 5 KKBARN Cc1ccc(N2C(=O)[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2cccc(Br)c2)cc1Cl ZINC000100585917 554426656 /nfs/dbraw/zinc/42/66/56/554426656.db2.gz OFSBZXROHXGSFB-SFTDATJTSA-N 0 0 540.757 5.072 50 5 KKBARN O=C(N[C@@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl ZINC000100695632 554451084 /nfs/dbraw/zinc/45/10/84/554451084.db2.gz NCWIGLRLEFQXQU-AWEZNQCLSA-N 0 0 516.621 5.314 50 5 KKBARN Cc1cc(OC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)OCc2ccccc2)cc2oc(=O)c3ccccc3c12 ZINC000100722084 554455952 /nfs/dbraw/zinc/45/59/52/554455952.db2.gz MYOCWJQZVZUCJS-SANMLTNESA-N 0 0 541.987 6.351 50 5 KKBARN O=[N+]([O-])c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000100727197 554457505 /nfs/dbraw/zinc/45/75/05/554457505.db2.gz AMHLHGDZHMQRIQ-AHWVRZQESA-N 0 0 500.352 6.753 50 5 KKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 ZINC000100727199 554457604 /nfs/dbraw/zinc/45/76/04/554457604.db2.gz GVKKHEYCFAORLP-AHWVRZQESA-N 0 0 500.352 6.753 50 5 KKBARN CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCC(C)C)=C(C)NC(C)=C2C(=O)OCC(C)C)cc1[N+](=O)[O-] ZINC000100738169 554461870 /nfs/dbraw/zinc/46/18/70/554461870.db2.gz ZCMYSEAHMHVUCF-UHFFFAOYSA-N 0 0 616.715 6.479 50 5 KKBARN O=[N+]([O-])c1cccc([C@@H]2Oc3c(Br)cc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)c1 ZINC000100739197 554462156 /nfs/dbraw/zinc/46/21/56/554462156.db2.gz RSJWNQIHNYGAIO-PXNSSMCTSA-N 0 0 535.217 6.424 50 5 KKBARN O=[N+]([O-])c1ccc(C2=NN(c3nc4ccc(Br)cc4c(-c4ccccc4)n3)[C@@H](c3ccccc3Cl)C2)cc1 ZINC000100814411 554475539 /nfs/dbraw/zinc/47/55/39/554475539.db2.gz JWWAJIIEXINAQD-HHHXNRCGSA-N 0 0 584.861 7.977 50 5 KKBARN CN1CCc2c(sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)c2-c2nc3ccccc3s2)C1 ZINC000100818243 554478513 /nfs/dbraw/zinc/47/85/13/554478513.db2.gz IFMHKQAFJICABW-UHFFFAOYSA-N 0 0 523.639 6.525 50 5 KKBARN COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1Br)CC2 ZINC000100819009 554478683 /nfs/dbraw/zinc/47/86/83/554478683.db2.gz MFJOXOOVNUIFMD-QFIPXVFZSA-N 0 0 527.371 5.193 50 5 KKBARN CCCCOc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(OC)c([N+](=O)[O-])c4)c(=O)n3n2)cc1 ZINC000100847555 554491416 /nfs/dbraw/zinc/49/14/16/554491416.db2.gz WOZZDHDVFKLPTL-IMRQLAEWSA-N 0 0 594.653 5.314 50 5 KKBARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1[N+](=O)[O-] ZINC000100847551 554491535 /nfs/dbraw/zinc/49/15/35/554491535.db2.gz VRFCZMBYBZTJOT-ONUIUJJFSA-N 0 0 578.654 5.433 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc(F)cc2)n1-c1cccc([N+](=O)[O-])c1 ZINC000100870381 554497795 /nfs/dbraw/zinc/49/77/95/554497795.db2.gz DASMNXDABLXQOT-IZZDOVSWSA-N 0 0 513.266 5.208 50 5 KKBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000062556263 554506603 /nfs/dbraw/zinc/50/66/03/554506603.db2.gz WWKZNABFUABKEP-QHCPKHFHSA-N 0 0 518.923 5.769 50 5 KKBARN CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 ZINC000064539506 554511759 /nfs/dbraw/zinc/51/17/59/554511759.db2.gz AKCRNFFTGXBONI-UHFFFAOYSA-N 0 0 607.636 6.832 50 5 in-vitro KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)SC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccccc12 ZINC000100942671 554533116 /nfs/dbraw/zinc/53/31/16/554533116.db2.gz HDGJWNGDLIIEEY-GDLZYMKVSA-N 0 0 592.529 8.207 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1-c1ccccc1Cl ZINC000100969962 554543627 /nfs/dbraw/zinc/54/36/27/554543627.db2.gz YAJKIJZKIKFZMW-DHZHZOJOSA-N 0 0 529.721 5.722 50 5 KKBARN COc1ccc([C@H]2CC(c3ccccc3)=Nc3nc(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)nn32)cc1 ZINC000100998400 554551455 /nfs/dbraw/zinc/55/14/55/554551455.db2.gz LYLVPPXHHOJXOG-OAQYLSRUSA-N 0 0 502.918 5.157 50 5 KKBARN O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000101064306 554571174 /nfs/dbraw/zinc/57/11/74/554571174.db2.gz SXJKNKYNYILGKE-NBJHOTSESA-N 0 0 620.459 6.213 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Br)cc3)N3c4ccc(Cl)cc4C=C[C@@H]23)C1O ZINC000101068836 554573510 /nfs/dbraw/zinc/57/35/10/554573510.db2.gz CASFWPMBCHBMJZ-BELIEFIBSA-N 0 0 592.833 5.592 50 5 KKBARN O=C(NCCSc1c2ccccc2[nH]c1-c1ccc(Br)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000101083762 554580001 /nfs/dbraw/zinc/58/00/01/554580001.db2.gz IVFGRRGEKCWAOE-UHFFFAOYSA-N 0 0 530.831 6.681 50 5 KKBARN Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1[N+](=O)[O-] ZINC000101085957 554580482 /nfs/dbraw/zinc/58/04/82/554580482.db2.gz HLVXMXIUXMAXBY-FQEVSTJZSA-N 0 0 566.437 5.164 50 5 KKBARN COc1ccc(NC(=O)c2ccc3c(c2)nc(SCc2cccc([N+](=O)[O-])c2)n(Cc2ccccc2)c3=O)cc1OC ZINC000101179662 554666000 /nfs/dbraw/zinc/66/60/00/554666000.db2.gz TYLINYHIBNULMH-UHFFFAOYSA-N 0 0 582.638 5.915 50 5 KKBARN O=C(NCCC1=CCCCC1)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(CCc1ccccc1)c2=O ZINC000101179763 554666194 /nfs/dbraw/zinc/66/61/94/554666194.db2.gz KCHXDJHCFZJVDF-UHFFFAOYSA-N 0 0 568.699 6.460 50 5 KKBARN Cc1cccc(C)c1-n1c2nc(SCc3cccc([N+](=O)[O-])c3)n(CCc3ccccc3)c(=O)c2sc1=S ZINC000101180271 554666868 /nfs/dbraw/zinc/66/68/68/554666868.db2.gz MNDCFYKHWYCHCO-UHFFFAOYSA-N 0 0 560.726 7.038 50 5 KKBARN COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)C(C)C)cc1OC ZINC000101185113 554668914 /nfs/dbraw/zinc/66/89/14/554668914.db2.gz WBQMDNFXSUJQLT-UHFFFAOYSA-N 0 0 558.635 5.215 50 5 KKBARN CCCCN(CCCC)S(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)N(CCCC)CCCC)ccc21 ZINC000101192623 554671040 /nfs/dbraw/zinc/67/10/40/554671040.db2.gz ISYQRNFREXMNGV-UHFFFAOYSA-N 0 0 578.797 6.128 50 5 KKBARN O=C(C1=C2C(O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12)c1ccc([N+](=O)[O-])cc1 ZINC000101249803 554693967 /nfs/dbraw/zinc/69/39/67/554693967.db2.gz ZKUCCZHPJRVQSP-KIHHCIJBSA-N 0 0 533.462 5.012 50 5 KKBARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccc(-c4ccccc4)cc3)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101285240 554705708 /nfs/dbraw/zinc/70/57/08/554705708.db2.gz OPRLUGRJYOCIEP-VWLOTQADSA-N 0 0 527.606 5.998 50 5 KKBARN COc1cc2nc(SCc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000101307932 554715555 /nfs/dbraw/zinc/71/55/55/554715555.db2.gz NBVIDZLIHZLDGV-UHFFFAOYSA-N 0 0 518.511 5.070 50 5 KKBARN CC[C@@H](Sc1nc2cc(OC)c(OC)cc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21)C(=O)Nc1cccc(C)c1 ZINC000101307951 554715571 /nfs/dbraw/zinc/71/55/71/554715571.db2.gz DPXVDFYCXKETAX-XMMPIXPASA-N 0 0 558.620 5.688 50 5 KKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000101341722 554735948 /nfs/dbraw/zinc/73/59/48/554735948.db2.gz BOMXPKOKTRHYEB-OYKKKHCWSA-N 0 0 535.534 5.717 50 5 KKBARN CN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc21 ZINC000101374090 554745739 /nfs/dbraw/zinc/74/57/39/554745739.db2.gz DHIPGFHURDMNMB-UQQQWYQISA-N 0 0 535.025 5.320 50 5 KKBARN COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000101408110 554762760 /nfs/dbraw/zinc/76/27/60/554762760.db2.gz XBCKJXJJUQENJG-ISDSVPPZSA-N 0 0 557.603 6.066 50 5 KKBARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101420740 554767076 /nfs/dbraw/zinc/76/70/76/554767076.db2.gz KPSKIVXMDNISPX-SMSORMJASA-N 0 0 509.606 7.462 50 5 KKBARN Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3)Oc3ccccc32)c1 ZINC000101507648 554791556 /nfs/dbraw/zinc/79/15/56/554791556.db2.gz ZUHDJNFJEBLAHQ-WEMUVCOSSA-N 0 0 574.637 5.832 50 5 KKBARN CC(=O)Nc1ccc(OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OC/C=C/c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101509098 554791801 /nfs/dbraw/zinc/79/18/01/554791801.db2.gz UFIBXKSKPRLZFQ-UPAUECKQSA-N 0 0 611.651 5.667 50 5 KKBARN CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN32)cc1 ZINC000101591369 554802828 /nfs/dbraw/zinc/80/28/28/554802828.db2.gz KHCJVOYEERZCRS-CXNUKBDRSA-N 0 0 599.599 5.502 50 5 KKBARN CC(=O)Oc1ccc2ccccc2c1C1=NN(C(C)=O)[C@H](c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)O1 ZINC000101596602 554803309 /nfs/dbraw/zinc/80/33/09/554803309.db2.gz FTLZZTGQUJKFAF-LJAQVGFWSA-N 0 0 538.516 5.165 50 5 KKBARN CCOc1ccc(/C=C2/Sc3ccc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3N(C)C2=O)cc1OC ZINC000101636905 554813203 /nfs/dbraw/zinc/81/32/03/554813203.db2.gz OGKCLCVIHGWMQT-MTDXEUNCSA-N 0 0 574.659 5.074 50 5 KKBARN C[C@@H]1CC[C@H]2C(=O)N(c3ccc(N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000101639161 554814066 /nfs/dbraw/zinc/81/40/66/554814066.db2.gz JYOSOMWBKBZHGP-MAODMQOUSA-N 0 0 531.531 5.027 50 5 KKBARN CC(C)CN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000101659030 554820680 /nfs/dbraw/zinc/82/06/80/554820680.db2.gz YFIUMRHAVBUZCJ-UHFFFAOYSA-N 0 0 556.638 5.911 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101673751 554827384 /nfs/dbraw/zinc/82/73/84/554827384.db2.gz UJXJYYUZGWGZMW-GGKJBDKJSA-N 0 0 571.589 5.585 50 5 KKBARN O=C(Nc1cc(Cl)ccc1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Cl)cc1[N+](=O)[O-] ZINC000101826153 554841477 /nfs/dbraw/zinc/84/14/77/554841477.db2.gz FZZPEPIEWRVPCE-UHFFFAOYSA-N 0 0 510.673 5.935 50 5 KKBARN Cc1c(-n2c(SCc3cc(=O)oc4ccc5ccccc5c34)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C ZINC000101972014 554859776 /nfs/dbraw/zinc/85/97/76/554859776.db2.gz YYZJGHPPNPGVFA-UHFFFAOYSA-N 0 0 572.646 5.735 50 5 KKBARN CC[C@@H](C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000102028651 554867599 /nfs/dbraw/zinc/86/75/99/554867599.db2.gz XBPSNSFDNUXYMS-DIFFPNOSSA-N 0 0 552.838 5.312 50 5 KKBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)Nc2ccc(F)cc2)nn1-c1ccc(C)cc1 ZINC000102034152 554868593 /nfs/dbraw/zinc/86/85/93/554868593.db2.gz AOVZHXJATSAXPE-SFHVURJKSA-N 0 0 581.626 5.658 50 5 KKBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)Nc2cccc(C)c2)nn1-c1cccc(Cl)c1 ZINC000102034107 554868607 /nfs/dbraw/zinc/86/86/07/554868607.db2.gz DNMIHTCZENZJBU-SFHVURJKSA-N 0 0 598.081 6.172 50 5 KKBARN CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000102089218 554877256 /nfs/dbraw/zinc/87/72/56/554877256.db2.gz MLUCCGDPYLBRMN-LFIBNONCSA-N 0 0 556.638 5.985 50 5 KKBARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3cccc(C)c3)cnn2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102120251 554883332 /nfs/dbraw/zinc/88/33/32/554883332.db2.gz KUAVLOJBUUJCFJ-AREMUKBSSA-N 0 0 538.564 5.288 50 5 KKBARN COc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4cccc(C)c4)cnn3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102120409 554883346 /nfs/dbraw/zinc/88/33/46/554883346.db2.gz LCNGWEDJUAPNEL-AREMUKBSSA-N 0 0 538.564 5.288 50 5 KKBARN CCOc1ccccc1NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000102132404 554886470 /nfs/dbraw/zinc/88/64/70/554886470.db2.gz WCJBERJVEMRIPD-UHFFFAOYSA-N 0 0 535.601 5.546 50 5 KKBARN O=C(c1cc(Cl)ccc1[N+](=O)[O-])N(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1cc(C(F)(F)F)ccc1Cl ZINC000102233276 554900728 /nfs/dbraw/zinc/90/07/28/554900728.db2.gz IQGJTIXJQITNIK-UHFFFAOYSA-N 0 0 562.671 6.969 50 5 KKBARN CCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000102436023 554928000 /nfs/dbraw/zinc/92/80/00/554928000.db2.gz KYAMLCVITBOMNT-SSEXGKCCSA-N 0 0 569.625 7.283 50 5 KKBARN O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21 ZINC000102437467 554928769 /nfs/dbraw/zinc/92/87/69/554928769.db2.gz RMVMWKIXQRQJKV-CSBHBGLHSA-N 0 0 571.589 5.317 50 5 KKBARN COc1ccccc1N1CCN(CCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1 ZINC000102440260 554929191 /nfs/dbraw/zinc/92/91/91/554929191.db2.gz NTEXYTGXMHHWDD-UHFFFAOYSA-N 0 0 602.735 6.481 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)N1c3ccccc3N=C(Nc3ccc(Cl)c([N+](=O)[O-])c3)C1=N2 ZINC000102447711 554930813 /nfs/dbraw/zinc/93/08/13/554930813.db2.gz LLIATTVXMIKBBP-NDEPHWFRSA-N 0 0 560.017 7.538 50 5 KKBARN CCOc1ccccc1N=C1Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000102456812 554934631 /nfs/dbraw/zinc/93/46/31/554934631.db2.gz ADSRPRKRIVMJMY-PMERELPUSA-N 0 0 569.625 7.283 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1ccc([N+](=O)[O-])cc1Cl ZINC000102471109 554936345 /nfs/dbraw/zinc/93/63/45/554936345.db2.gz WQANWMYGAOFMAJ-XVNBXDOJSA-N 0 0 564.679 5.224 50 5 KKBARN O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102555189 554964063 /nfs/dbraw/zinc/96/40/63/554964063.db2.gz LEVZZQYMTBONFN-VJGNERBWSA-N 0 0 569.957 5.519 50 5 KKBARN COc1ccc(-n2c(=O)c3ccc(C(=O)NC4CCCC4)cc3nc2SCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000102681666 555005800 /nfs/dbraw/zinc/00/58/00/555005800.db2.gz VWUYDDNTYKEAAK-UHFFFAOYSA-N 0 0 530.606 5.267 50 5 KKBARN Oc1c2c(c(O)n1-c1ccc(Cl)c(Cl)c1)[C@H](c1c3ccccc3cc3ccccc31)N(c1ccccc1)O2 ZINC000102739773 555028639 /nfs/dbraw/zinc/02/86/39/555028639.db2.gz JWHXOMINVDSPGA-YTCPBCGMSA-N 0 0 539.418 7.351 50 5 KKBARN O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000102758587 555050706 /nfs/dbraw/zinc/05/07/06/555050706.db2.gz XPVKFGFAWTVPEG-DSNGMDLFSA-N 0 0 534.355 6.106 50 5 KKBARN CCOc1cccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 ZINC000102762983 555053315 /nfs/dbraw/zinc/05/33/15/555053315.db2.gz YAXQSZGROMJYRA-XPWALMASSA-N 0 0 528.348 5.351 50 5 KKBARN O=C(CN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)Sc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000102766581 555055278 /nfs/dbraw/zinc/05/52/78/555055278.db2.gz OAZXZGWDUZEOCG-UQQQWYQISA-N 0 0 568.577 5.442 50 5 KKBARN O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)N(Cc2ncc(-c3ccc(Cl)cc3)o2)Cc2ncc(-c3ccc(Cl)cc3)o2)cc1 ZINC000102771267 555060046 /nfs/dbraw/zinc/06/00/46/555060046.db2.gz ZFRVEVAMSGVQLR-FUFSCUOVSA-N 0 0 595.439 6.308 50 5 KKBARN CCOC(=O)C1CCC(CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000102773195 555061863 /nfs/dbraw/zinc/06/18/63/555061863.db2.gz JHJBILWUGXYAKG-UHFFFAOYSA-N 0 0 529.442 5.462 50 5 KKBARN CCCN1C(=O)N[C@@H](c2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)C(C(=O)OCC)=C1c1ccccc1 ZINC000102781106 555066010 /nfs/dbraw/zinc/06/60/10/555066010.db2.gz MUORCWVUTJGZIU-VWLOTQADSA-N 0 0 563.010 5.951 50 5 KKBARN CCCN1C(=O)N[C@@H](c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C(C(=O)OCC)=C1c1ccccc1 ZINC000102780904 555066024 /nfs/dbraw/zinc/06/60/24/555066024.db2.gz AJXCOJKXJVRZJK-VWLOTQADSA-N 0 0 528.565 5.298 50 5 KKBARN O=[N+]([O-])c1cc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)ccc1NCc1cccc(C(F)(F)F)c1 ZINC000102837372 555080529 /nfs/dbraw/zinc/08/05/29/555080529.db2.gz LHRBQXNXZWPBOI-UHFFFAOYSA-N 0 0 533.450 5.723 50 5 KKBARN Cc1ccc(-c2cc(C(=O)N(CCc3ccccc3)Cc3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000102867224 555096661 /nfs/dbraw/zinc/09/66/61/555096661.db2.gz NLASAJGATSNPEE-UHFFFAOYSA-N 0 0 530.628 6.949 50 5 KKBARN O=C(c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1cccc(Cl)c1)N(CCc1ccccc1)Cc1ccccc1 ZINC000102867770 555097272 /nfs/dbraw/zinc/09/72/72/555097272.db2.gz YFVFALCXJAEYNN-UHFFFAOYSA-N 0 0 537.019 6.986 50 5 KKBARN Cc1ccc2[nH]c3c(cc(NCCCN4CCN(Cc5ccc6c(c5)OCO6)CC4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000102879313 555108327 /nfs/dbraw/zinc/10/83/27/555108327.db2.gz MXTUSCXHXRSENG-UHFFFAOYSA-N 0 0 602.691 5.598 50 5 KKBARN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2cccs2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000102899265 555138826 /nfs/dbraw/zinc/13/88/26/555138826.db2.gz KSFYBRZTBGDRCL-UUQNIDNHSA-N 0 0 575.646 6.211 50 5 KKBARN CN1C(=O)[C@H](C(c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)[C@@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 ZINC000102899166 555138903 /nfs/dbraw/zinc/13/89/03/555138903.db2.gz SUVFUFALJBPNIU-KAYWLYCHSA-N 0 0 583.984 5.543 50 5 KKBARN CC(C)[C@@H](NC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc2c(c1)OCCCO2 ZINC000102901323 555140219 /nfs/dbraw/zinc/14/02/19/555140219.db2.gz DLKBRBGTHKCPON-RUZDIDTESA-N 0 0 546.567 7.053 50 5 KKBARN O=C(c1cc(-c2ccccc2)nc2ccccc21)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102928455 555153729 /nfs/dbraw/zinc/15/37/29/555153729.db2.gz HHMRITMBLAENFJ-VFKLIDAISA-N 0 0 609.642 8.155 50 5 KKBARN COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2ccc(N4CCCC4)c([N+](=O)[O-])c2)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000102928565 555154197 /nfs/dbraw/zinc/15/41/97/555154197.db2.gz JFFXOTLGVJYQIL-GIKQKMNISA-N 0 0 626.710 6.666 50 5 KKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C1CCCCC1 ZINC000102930434 555156980 /nfs/dbraw/zinc/15/69/80/555156980.db2.gz RUGBTFGKYCEYKR-VHEBQXMUSA-N 0 0 581.654 6.483 50 5 KKBARN COc1ccc(NC(=O)c2c(N)c(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)sc2Nc2ccccc2F)cc1Cl ZINC000102931746 555159444 /nfs/dbraw/zinc/15/94/44/555159444.db2.gz QMAKBCJREMZQDB-HSZRJFAPSA-N 0 0 586.001 5.441 50 5 KKBARN O=C1N(c2cccc(C(F)(F)F)c2)C(=O)N(c2cccc(C(F)(F)F)c2)[C@]2(C[N+](=O)[O-])CCCCCN12 ZINC000102935555 555162890 /nfs/dbraw/zinc/16/28/90/555162890.db2.gz LFVJTUDKUUSIBY-NRFANRHFSA-N 0 0 530.425 6.140 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C1CC1)C(c1ccccc1)=N2 ZINC000102940413 555169160 /nfs/dbraw/zinc/16/91/60/555169160.db2.gz OJXBNMYNKFORHV-RWYGWLOXSA-N 0 0 567.590 5.966 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@@](=Nc1cccc([N+](=O)[O-])c1)(N1CCOCC1)N(C1CC1)C(c1ccccc1)=N2 ZINC000102940441 555169194 /nfs/dbraw/zinc/16/91/94/555169194.db2.gz PACIYQGNKWXMCV-VQJSHJPSSA-N 0 0 567.590 5.966 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C1CC1)C(c1ccccc1)=N2 ZINC000102940417 555169197 /nfs/dbraw/zinc/16/91/97/555169197.db2.gz OJXBNMYNKFORHV-VQJSHJPSSA-N 0 0 567.590 5.966 50 5 KKBARN CCN(CC)[P@@]1(=Nc2cc(Br)cc([N+](=O)[O-])c2)c2cc3c(cc2N(CC)C(=O)N1c1ccccc1)OCCO3 ZINC000102940587 555169467 /nfs/dbraw/zinc/16/94/67/555169467.db2.gz AIDXOLKLNJGFDB-KDXMTYKHSA-N 0 0 614.437 6.925 50 5 KKBARN CCN(CC)[P@@]1(=Nc2ccc([N+](=O)[O-])cc2Br)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1C ZINC000102945893 555171890 /nfs/dbraw/zinc/17/18/90/555171890.db2.gz UDDFEXBSNDRSEN-UBOYOQMZSA-N 0 0 545.422 6.932 50 5 KKBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000102955979 555173966 /nfs/dbraw/zinc/17/39/66/555173966.db2.gz RVJNPKVPCKOEAF-IOGDKGLISA-N 0 0 540.834 7.992 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(OCC)cc2)cc1 ZINC000102960847 555176143 /nfs/dbraw/zinc/17/61/43/555176143.db2.gz DMGUHELCQUBQIA-XMIJKJSLSA-N 0 0 551.643 7.229 50 5 KKBARN CCCC[C@H](CC)C(=O)N[C@H](Cc1ccccc1)c1nnc(SCc2cccc(C)c2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000102974069 555183855 /nfs/dbraw/zinc/18/38/55/555183855.db2.gz UITLUBYIFXKYAN-LITSAYRRSA-N 0 0 571.747 7.393 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OCc5ccccc5)c(OCC)c4)[C@@H]3C2=O)cc1 ZINC000102974279 555184006 /nfs/dbraw/zinc/18/40/06/555184006.db2.gz XFILOKFZRPTWTH-WIHCDAFUSA-N 0 0 623.662 6.412 50 5 KKBARN C[C@H](Sc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000102996967 555196686 /nfs/dbraw/zinc/19/66/86/555196686.db2.gz ADZLNMCCBQLTGI-AWEZNQCLSA-N 0 0 541.054 5.676 50 5 KKBARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cc(C)c(C)cc3[N+](=O)[O-])n2-c2ccccc2)c1 ZINC000103000654 555200554 /nfs/dbraw/zinc/20/05/54/555200554.db2.gz AEYQUJGXNWRRLA-UHFFFAOYSA-N 0 0 594.719 5.221 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc([N+](=O)[O-])c1)NCc1ccco1 ZINC000103021680 555213051 /nfs/dbraw/zinc/21/30/51/555213051.db2.gz KZDVGWJBIVAZIU-RUZDIDTESA-N 0 0 524.533 5.937 50 5 KKBARN CCOCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1 ZINC000103049652 555231676 /nfs/dbraw/zinc/23/16/76/555231676.db2.gz IOBGBGMMIJPIAB-UHFFFAOYSA-N 0 0 541.486 5.529 50 5 KKBARN COC(=O)c1cc(C(=O)Nc2ccc(N3CCCCC3)c(S(=O)(=O)Nc3ccccc3Cl)c2)cc([N+](=O)[O-])c1 ZINC000103049971 555232168 /nfs/dbraw/zinc/23/21/68/555232168.db2.gz BVYWUACYEPAYAC-UHFFFAOYSA-N 0 0 573.027 5.078 50 5 KKBARN Cc1nn(-c2ccccc2)c2nc(Cc3ccc(C)cc3)nc(N3CCN(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)c12 ZINC000103051421 555233682 /nfs/dbraw/zinc/23/36/82/555233682.db2.gz DRPLJVZEYSPKHF-UHFFFAOYSA-N 0 0 582.064 5.547 50 5 KKBARN O=C(c1ccc(F)cc1F)N1CCCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4[N+](=O)[O-])n32)CC1 ZINC000103052224 555234416 /nfs/dbraw/zinc/23/44/16/555234416.db2.gz DPRZMRUPOXFHPS-UHFFFAOYSA-N 0 0 563.952 5.137 50 5 KKBARN COCCn1c(C)cc(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c1C ZINC000103053662 555235344 /nfs/dbraw/zinc/23/53/44/555235344.db2.gz FFOMJUYVAAIBDS-UHFFFAOYSA-N 0 0 540.425 5.045 50 5 KKBARN C[C@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4Cl)n(-c4ccc(Cl)cc4)c(=O)c32)C1 ZINC000103055686 555237250 /nfs/dbraw/zinc/23/72/50/555237250.db2.gz WDWCWEFVFUWWOB-ZDUSSCGKSA-N 0 0 575.499 6.518 50 5 KKBARN COCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000103060424 555241538 /nfs/dbraw/zinc/24/15/38/555241538.db2.gz ONWOXXBZSFCKCN-UHFFFAOYSA-N 0 0 527.459 5.139 50 5 KKBARN Cc1cccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)c5cccs5)CC4)n3c2)c1 ZINC000103065758 555246113 /nfs/dbraw/zinc/24/61/13/555246113.db2.gz KVSDWDYQMYEHJI-UHFFFAOYSA-N 0 0 537.645 5.904 50 5 KKBARN C[C@H](OC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cn1 ZINC000103083562 555262411 /nfs/dbraw/zinc/26/24/11/555262411.db2.gz VCTSRFVZZKTPQD-WFVLPUPGSA-N 0 0 542.979 6.252 50 5 KKBARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)O[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000103094866 555273435 /nfs/dbraw/zinc/27/34/35/555273435.db2.gz QOVIHNKQXMQRCS-FWFQWLPWSA-N 0 0 585.041 7.099 50 5 KKBARN CCOc1ccc(NC(=O)COC(=O)c2c3ccccc3nc3c2CCC/C3=C/c2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000103104450 555281838 /nfs/dbraw/zinc/28/18/38/555281838.db2.gz QUCODJPUDWSEIB-SILNSSARSA-N 0 0 572.017 6.868 50 5 KKBARN O=C(O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1cc(=O)c2ccccc2o1 ZINC000103108499 555284275 /nfs/dbraw/zinc/28/42/75/555284275.db2.gz ZHAHMBYIYSKUEO-JOCHJYFZSA-N 0 0 523.295 5.001 50 5 KKBARN O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)cc1C(F)(F)F ZINC000103111137 555285247 /nfs/dbraw/zinc/28/52/47/555285247.db2.gz VWGQKTLADHMHIR-UHFFFAOYSA-N 0 0 541.265 5.947 50 5 KKBARN COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000103112719 555285881 /nfs/dbraw/zinc/28/58/81/555285881.db2.gz BFLLIDRYJYPBLR-UHFFFAOYSA-N 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/nfs/dbraw/zinc/30/88/87/555308887.db2.gz SICXIFVJFBSLLA-UHFFFAOYSA-N 0 0 579.636 5.423 50 5 KKBARN COc1cc(NC(=O)COC(=O)c2c3ccccc3nc3c2CCC/C3=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000103139155 555309118 /nfs/dbraw/zinc/30/91/18/555309118.db2.gz CQDBQRPCIHXYKO-HKWRFOASSA-N 0 0 583.597 5.841 50 5 KKBARN Cc1nn(-c2ccccc2)c2nc(Cc3ccccc3)nc(N3CCCN(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)c12 ZINC000103145674 555313387 /nfs/dbraw/zinc/31/33/87/555313387.db2.gz FGTUGAZYYBMQRP-UHFFFAOYSA-N 0 0 582.064 5.629 50 5 KKBARN CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)C(=O)C[C@@H]1c1cccc(Cl)c1 ZINC000103159408 555320330 /nfs/dbraw/zinc/32/03/30/555320330.db2.gz SLYNQLVXDALJTI-GDLZYMKVSA-N 0 0 617.102 5.564 50 5 KKBARN COc1cccc(CSc2nnc(CNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2-c2cc(Cl)ccc2C)c1 ZINC000103178632 555328275 /nfs/dbraw/zinc/32/82/75/555328275.db2.gz YPUUOPYENSNNTM-UHFFFAOYSA-N 0 0 558.447 6.022 50 5 KKBARN COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000103203170 555338088 /nfs/dbraw/zinc/33/80/88/555338088.db2.gz SSZXUSBRMQYOHC-UHFFFAOYSA-N 0 0 577.081 6.108 50 5 KKBARN COc1ccccc1N1CCN(c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2C(=O)N2CCCCC2)CC1 ZINC000103231134 555341913 /nfs/dbraw/zinc/34/19/13/555341913.db2.gz AXTIXIBGLCQSSC-LFIBNONCSA-N 0 0 569.662 5.208 50 5 KKBARN O=C(c1csc(CN(Cc2ccc(F)cc2)Cc2ccccc2F)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000103255110 555345416 /nfs/dbraw/zinc/34/54/16/555345416.db2.gz LEIPJGMFDQNNGY-UHFFFAOYSA-N 0 0 563.630 5.494 50 5 KKBARN CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103332732 555359674 /nfs/dbraw/zinc/35/96/74/555359674.db2.gz XNSAOEIVFPMTFN-CUTZTJRCSA-N 0 0 583.644 6.403 50 5 KKBARN O=C(COCc1ccccc1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103371777 555367411 /nfs/dbraw/zinc/36/74/11/555367411.db2.gz WJLCVDNDOIXOLK-UHFFFAOYSA-N 0 0 629.639 6.456 50 5 KKBARN CO[C@@H]1CCC[C@H](C(=O)N2CCN(Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)C1 ZINC000103371811 555367424 /nfs/dbraw/zinc/36/74/24/555367424.db2.gz NNTZKQONVOSKGK-RBJSKKJNSA-N 0 0 621.660 6.445 50 5 KKBARN O=C(C1CCC1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn32)CC1 ZINC000103371945 555367438 /nfs/dbraw/zinc/36/74/38/555367438.db2.gz APRUAXOULFLNFJ-UHFFFAOYSA-N 0 0 563.580 6.040 50 5 KKBARN Cc1ccc(C(=O)N2CCN(Cc3c(-c4ccccc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn43)CC2)cc1 ZINC000103373102 555368314 /nfs/dbraw/zinc/36/83/14/555368314.db2.gz AJFZEWJISPBJKF-UHFFFAOYSA-N 0 0 531.616 5.843 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000103392588 555376864 /nfs/dbraw/zinc/37/68/64/555376864.db2.gz QJOBNHAGIQZCCL-UHFFFAOYSA-N 0 0 583.589 5.108 50 5 KKBARN O=C(Nc1cccc(SC2=C(Nc3ccccc3)C(=O)N(Cc3ccco3)C2=O)c1)c1ccc([N+](=O)[O-])cc1 ZINC000103393526 555377513 /nfs/dbraw/zinc/37/75/13/555377513.db2.gz VIHAIOFQEIMSFW-UHFFFAOYSA-N 0 0 540.557 5.425 50 5 KKBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2ccc(F)cc2)c1 ZINC000103403157 555389415 /nfs/dbraw/zinc/38/94/15/555389415.db2.gz JJWYFDSPPLHEAL-LICLKQGHSA-N 0 0 592.671 6.775 50 5 KKBARN O=C(c1ccco1)N1CCN(Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103408694 555394297 /nfs/dbraw/zinc/39/42/97/555394297.db2.gz BOOOECMGWLNYKJ-UHFFFAOYSA-N 0 0 525.540 5.267 50 5 KKBARN Cc1ccc(C)c(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)n3c2)c1 ZINC000103418872 555398729 /nfs/dbraw/zinc/39/87/29/555398729.db2.gz GWIQRGDJGKJDQL-UHFFFAOYSA-N 0 0 599.688 5.839 50 5 KKBARN COc1ccccc1S(=O)(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cc(C)ccc4C)cn32)CC1 ZINC000103418914 555399037 /nfs/dbraw/zinc/39/90/37/555399037.db2.gz NSTCFWPMOXITGT-UHFFFAOYSA-N 0 0 611.724 5.708 50 5 KKBARN O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1Cl)NCCc1ccccn1 ZINC000103419750 555400258 /nfs/dbraw/zinc/40/02/58/555400258.db2.gz CPXXZLUCTHKEJZ-SANMLTNESA-N 0 0 539.035 6.527 50 5 KKBARN COc1ccc(N2C(=O)C(Nc3ccc(C)cc3)=C(Sc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C2=O)c(OC)c1 ZINC000103421559 555402556 /nfs/dbraw/zinc/40/25/56/555402556.db2.gz GWTAMIWJXPYYFM-UHFFFAOYSA-N 0 0 610.648 6.162 50 5 KKBARN COc1cc(F)ccc1S(=O)(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000103424743 555404679 /nfs/dbraw/zinc/40/46/79/555404679.db2.gz CJTNIWXENXFQCG-UHFFFAOYSA-N 0 0 601.660 5.231 50 5 KKBARN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(Cc3c(-c4ccccc4)nc4ccc(-c5cccc(Cl)c5)cn43)CC2)c1 ZINC000103427979 555409845 /nfs/dbraw/zinc/40/98/45/555409845.db2.gz SHWXUCHETMKLMY-UHFFFAOYSA-N 0 0 588.089 5.736 50 5 KKBARN Cc1ccc(Cn2cc([C@H](CC(=O)NCc3ccco3)c3ccc(C(F)(F)F)cc3)c3cc([N+](=O)[O-])ccc32)cc1 ZINC000103427948 555409915 /nfs/dbraw/zinc/40/99/15/555409915.db2.gz OHFABOLUTOGHLA-AREMUKBSSA-N 0 0 561.560 7.356 50 5 KKBARN CC[C@H](C)NC(=O)c1nn(-c2ccc(Cl)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)(C)C)c1C ZINC000103432331 555414154 /nfs/dbraw/zinc/41/41/54/555414154.db2.gz FLJFTLDNSZYQCM-HNNXBMFYSA-N 0 0 564.064 5.140 50 5 KKBARN Cc1c(C(=O)Nc2cccc(C)c2)nn(-c2ccc(C)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000103435071 555417391 /nfs/dbraw/zinc/41/73/91/555417391.db2.gz JTSSJBQQCCDRJW-UHFFFAOYSA-N 0 0 577.663 5.827 50 5 KKBARN COc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000103436953 555418612 /nfs/dbraw/zinc/41/86/12/555418612.db2.gz LNVAVZPNFHCYTP-UHFFFAOYSA-N 0 0 584.585 5.984 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccccc2F)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103548338 555441971 /nfs/dbraw/zinc/44/19/71/555441971.db2.gz JGNJRRHOXRHTNS-NBJHOTSESA-N 0 0 559.553 5.590 50 5 KKBARN O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N21 ZINC000103551424 555443629 /nfs/dbraw/zinc/44/36/29/555443629.db2.gz LRNYNWZTGLBQKI-ALBQUZEBSA-N 0 0 582.037 6.166 50 5 KKBARN O=C(c1ccc(Cl)cc1Cl)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000103553941 555445072 /nfs/dbraw/zinc/44/50/72/555445072.db2.gz WJQJFOJOQAGKLP-NBJHOTSESA-N 0 0 610.453 6.758 50 5 KKBARN COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103555408 555445894 /nfs/dbraw/zinc/44/58/94/555445894.db2.gz JPSWEZZIEGDXBS-GSFCIGPDSA-N 0 0 615.642 5.858 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3ccc(Br)cc3)C1=N2 ZINC000103562830 555449750 /nfs/dbraw/zinc/44/97/50/555449750.db2.gz IJCCODCADADWKG-MUUNZHRXSA-N 0 0 604.468 7.647 50 5 KKBARN O=C1NC(=O)C(=Cc2c(Br)cc(OCc3ccc([N+](=O)[O-])cc3)cc2Br)S1 ZINC000103588835 555452109 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COc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)c2ccc(N4CCCC4)c([N+](=O)[O-])c2)[C@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000103995288 571370963 /nfs/dbraw/zinc/37/09/63/571370963.db2.gz JFFXOTLGVJYQIL-OTKFODQVSA-N 0 0 626.710 6.666 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](c3ccc(Cl)cc3)[C@@H]2C1 ZINC000103995323 571371033 /nfs/dbraw/zinc/37/10/33/571371033.db2.gz NBKGSHHTNLCTFW-KPKULGGESA-N 0 0 565.413 7.493 50 5 KKBARN O=[N+]([O-])c1cc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)ccc1Cl ZINC000104073351 571372276 /nfs/dbraw/zinc/37/22/76/571372276.db2.gz WDUVWKUENFIAEY-JYFHCDHNSA-N 0 0 534.797 7.406 50 5 KKBARN O=C(O[C@@H]1CCCCc2ccc(cc2)CCCC[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000104223427 571377386 /nfs/dbraw/zinc/37/73/86/571377386.db2.gz GYFHFERMBSDBFP-VSGBNLITSA-N 0 0 546.576 6.393 50 5 KKBARN Cc1ccc(NC(=O)[C@@H](OC(=O)C23C[C@@H]4C[C@H](C2)CC(c2ccc(C)c(C)c2)(C4)C3)c2ccccc2)c([N+](=O)[O-])c1 ZINC000104347988 571379321 /nfs/dbraw/zinc/37/93/21/571379321.db2.gz LJZDPRZUOQPXDA-SJHGJASASA-N 0 0 552.671 7.281 50 5 KKBARN CC(C)(C)c1ccc([C@@H]2C([C@H](O)c3ccco3)C(=O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000104330835 571379385 /nfs/dbraw/zinc/37/93/85/571379385.db2.gz QKFFWHVZRVDJSO-DNQXCXABSA-N 0 0 595.655 5.408 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000105968835 571409570 /nfs/dbraw/zinc/40/95/70/571409570.db2.gz VKXKTXOJGOMSOY-FMCGGJTJSA-N 0 0 545.400 6.726 50 5 KKBARN COc1cc(/C=C2\SC(=O)N(Cc3ccc4ccccc4c3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000105981073 571409831 /nfs/dbraw/zinc/40/98/31/571409831.db2.gz OSWIZGQMHLNIQU-YUMHPJSZSA-N 0 0 526.570 6.572 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000106019028 571410649 /nfs/dbraw/zinc/41/06/49/571410649.db2.gz MGXMYFRTHHVETP-IDZRBWSNSA-N 0 0 593.592 5.654 50 5 KKBARN C[C@@H](OC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000108861303 571426960 /nfs/dbraw/zinc/42/69/60/571426960.db2.gz GJKCBSAQXCDIKP-CHWSQXEVSA-N 0 0 514.793 5.975 50 5 KKBARN O=C(Nc1cccc(S[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)C(=Cc1ccccc1F)NC(=O)c1ccccc1 ZINC000113564274 571440729 /nfs/dbraw/zinc/44/07/29/571440729.db2.gz AVYQRMUDSOGKRZ-WAWVYTBHSA-N 0 0 610.623 5.568 50 5 KKBARN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118912931 571443471 /nfs/dbraw/zinc/44/34/71/571443471.db2.gz MCSXGHLTXBACQB-VTVUIIHSSA-N 0 0 535.769 9.162 50 5 KKBARN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118912847 571443486 /nfs/dbraw/zinc/44/34/86/571443486.db2.gz HHGUYYDVBVJLCU-NOVKNDRCSA-N 0 0 580.766 9.070 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000136176408 571449220 /nfs/dbraw/zinc/44/92/20/571449220.db2.gz FYJZSTHYPIYGTO-KKUQBAQOSA-N 0 0 511.559 5.370 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4cccc([N+](=O)[O-])c4)CCC[C@@H]3[C@@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000136596668 571449586 /nfs/dbraw/zinc/44/95/86/571449586.db2.gz VYXMSYOEPBOPMV-AZHJEGGZSA-N 0 0 545.512 5.064 50 5 KKBARN O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccc(-c2ccc(I)cc2)o1 ZINC000136638237 571449613 /nfs/dbraw/zinc/44/96/13/571449613.db2.gz FAXWYWLOYFBUME-YBEGLDIGSA-N 0 0 520.666 5.457 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@@H]3[C@@H]2c2ccc(Cl)cc2)n1 ZINC000138362781 571451307 /nfs/dbraw/zinc/45/13/07/571451307.db2.gz UAYJPLCMXFVGAD-BUDRCZIVSA-N 0 0 524.408 6.555 50 5 KKBARN Brc1cc2c(cc1Br)c1cc(Br)c(Br)cc1c1cc(Br)c(Br)cc21 ZINC000150338725 571457066 /nfs/dbraw/zinc/45/70/66/571457066.db2.gz GLHQUXLCQLQNPZ-UHFFFAOYSA-N 0 0 701.670 9.721 50 5 KKBARN O=C(N[C@H](Cc1ccccc1)c1ccccc1)c1nnn2c1sc1c(C(=O)N[C@H](Cc3ccccc3)c3ccccc3)nnn1c1ccccc12 ZINC000150346804 571460717 /nfs/dbraw/zinc/46/07/17/571460717.db2.gz FNJRFRLEUWBXNU-ROJLCIKYSA-N 0 0 688.817 6.977 50 5 KKBARN CC(C)(C)c1cc2c(=O)oc(=O)c3cc(C(C)(C)C)c4c(c23)c1c1c(C(C)(C)C)cc2c(=O)oc(=O)c3c(Oc5ccccc5)c(C(C)(C)C)c4c1c23 ZINC000150349010 571461337 /nfs/dbraw/zinc/46/13/37/571461337.db2.gz ZUBPIYNLQIYOGB-UHFFFAOYSA-N 0 0 708.851 10.528 50 5 KKBARN CCCCC(CCCC)OC(=O)CCCCCCCCCCOC(=O)Cc1ccc(/N=c2/cc3oc4cc(N(C)C)ccc4nc-3c3ccccc32)cc1 ZINC000150365413 571464561 /nfs/dbraw/zinc/46/45/61/571464561.db2.gz SWOXJPWUWJDGGP-LOKWYOQLSA-N 0 0 733.994 11.273 50 5 KKBARN O=c1c2ccc3c4ccc5c(=O)n(CCc6ccc(F)cc6)c(=O)c6ccc(c7ccc(c(=O)n1CCc1ccc(F)cc1)c2c37)c4c56 ZINC000150367929 571465247 /nfs/dbraw/zinc/46/52/47/571465247.db2.gz NTVKTKREOVPUHX-UHFFFAOYSA-N 0 0 634.638 6.727 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000150368678 571465479 /nfs/dbraw/zinc/46/54/79/571465479.db2.gz LPIKVPSJKZMEFW-JGTYQCAFSA-N 0 0 628.888 5.382 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000150368675 571465492 /nfs/dbraw/zinc/46/54/92/571465492.db2.gz LPIKVPSJKZMEFW-LYRGBEMXSA-N 0 0 628.888 5.382 50 5 KKBARN COc1ccc(NC(=O)CSc2nnc3c4c5c(sc4n4c(SCC(=O)Nc6ccc(OC)cc6)nnc4n23)CCCC5)cc1 ZINC000150385957 571469136 /nfs/dbraw/zinc/46/91/36/571469136.db2.gz UEQBHYUAVQTYQJ-UHFFFAOYSA-N 0 0 660.807 5.344 50 5 KKBARN COc1c(I)cc(I)cc1/C=C1/SC(=O)N(Cc2ccccc2[N+](=O)[O-])C1=O ZINC000150385995 571469215 /nfs/dbraw/zinc/46/92/15/571469215.db2.gz JGVSUEXNZRXFSJ-VIZOYTHASA-N 0 0 622.178 5.049 50 5 KKBARN O=C1S/C(=C\c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000150386395 571469284 /nfs/dbraw/zinc/46/92/84/571469284.db2.gz DLHCIVYIUIATNN-NHDPSOOVSA-N 0 0 622.266 7.074 50 5 KKBARN Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150387761 571470240 /nfs/dbraw/zinc/47/02/40/571470240.db2.gz WRIWFRNQHOZKRZ-HHHXNRCGSA-N 0 0 655.737 6.085 50 5 KKBARN Cc1cccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000150387671 571470258 /nfs/dbraw/zinc/47/02/58/571470258.db2.gz RVLCUCJHRLHLCY-HHHXNRCGSA-N 0 0 655.737 6.085 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 ZINC000150387795 571470360 /nfs/dbraw/zinc/47/03/60/571470360.db2.gz CAOWQTNIGVWZRJ-AREMUKBSSA-N 0 0 641.710 5.776 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1-c1ccc([N+](=O)[O-])cc1)CCCCC2 ZINC000150390195 571472527 /nfs/dbraw/zinc/47/25/27/571472527.db2.gz SUVUMOOZSXYPNN-UHFFFAOYSA-N 0 0 693.764 5.560 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3cccs3)n1-c1ccc([N+](=O)[O-])cc1)CCCCC2 ZINC000150390839 571473047 /nfs/dbraw/zinc/47/30/47/571473047.db2.gz MKLDXLXZKAJGAH-UHFFFAOYSA-N 0 0 640.769 5.405 50 5 KKBARN CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2cccc(C)c2)c(C(=O)OCC)c1C ZINC000150391107 571473450 /nfs/dbraw/zinc/47/34/50/571473450.db2.gz MXHDZMQJDKBSAE-IBGZPJMESA-N 0 0 680.765 5.257 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccccc3OC)n1-c1ccc([N+](=O)[O-])cc1)CCCCC2 ZINC000150391179 571473462 /nfs/dbraw/zinc/47/34/62/571473462.db2.gz VAIKAWPHIKLDKZ-UHFFFAOYSA-N 0 0 664.766 5.352 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1CCc1ccccc1)CCCC2 ZINC000150391508 571473834 /nfs/dbraw/zinc/47/38/34/571473834.db2.gz BIDCCIAMEIULQG-UHFFFAOYSA-N 0 0 648.767 5.207 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n1CCc1ccccc1)CCCC2 ZINC000150391517 571473840 /nfs/dbraw/zinc/47/38/40/571473840.db2.gz PRIVHSJWIUTGFZ-UHFFFAOYSA-N 0 0 662.794 5.515 50 5 KKBARN COc1ccccc1-n1c(CNC(=O)c2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000150408605 571481058 /nfs/dbraw/zinc/48/10/58/571481058.db2.gz JUEZXDQUHBYUIA-UHFFFAOYSA-N 0 0 620.997 5.517 50 5 KKBARN COc1ccccc1-n1c(CNC(=O)c2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(C)cc1 ZINC000150408873 571481251 /nfs/dbraw/zinc/48/12/51/571481251.db2.gz SGQJWFDLRBJSKF-HHHXNRCGSA-N 0 0 667.773 5.954 50 5 KKBARN COc1ccccc1-n1c(CNC(=O)c2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 ZINC000150408960 571481395 /nfs/dbraw/zinc/48/13/95/571481395.db2.gz ZXJJMICSZYQNPW-AREMUKBSSA-N 0 0 671.736 5.785 50 5 KKBARN CC(c1ccccc1)(c1ccc(Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc(Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000150410342 571482652 /nfs/dbraw/zinc/48/26/52/571482652.db2.gz HKRXRLQILBDKFV-UHFFFAOYSA-N 0 0 770.798 10.947 50 5 KKBARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)cc1 ZINC000150410468 571482810 /nfs/dbraw/zinc/48/28/10/571482810.db2.gz FTARCQXDWQHDHD-MUUNZHRXSA-N 0 0 667.773 5.705 50 5 KKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2ccc(F)cc2)cc1 ZINC000150410729 571483110 /nfs/dbraw/zinc/48/31/10/571483110.db2.gz ANTXDWDHBCIQPW-MHZLTWQESA-N 0 0 671.736 5.785 50 5 KKBARN Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2ccc(F)cc2)cc1 ZINC000150410716 571483146 /nfs/dbraw/zinc/48/31/46/571483146.db2.gz YASZCCDXKNASAQ-MHZLTWQESA-N 0 0 655.737 6.085 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccc([N+](=O)[O-])cc4)n3-c3ccccc3OC)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000150410993 571483476 /nfs/dbraw/zinc/48/34/76/571483476.db2.gz GDRGEDGISLNCKO-SSEXGKCCSA-N 0 0 695.733 5.732 50 5 KKBARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2cc(C)ccc2C)cc1 ZINC000150411064 571483502 /nfs/dbraw/zinc/48/35/02/571483502.db2.gz LHLTZOGWFMRBQP-GDLZYMKVSA-N 0 0 681.800 6.262 50 5 KKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2CCc2ccccc2)cc1 ZINC000150411368 571483847 /nfs/dbraw/zinc/48/38/47/571483847.db2.gz LOERNWFLPWNXES-PMERELPUSA-N 0 0 695.827 6.208 50 5 KKBARN CCOc1ccc(-n2c(CNC(=O)c3cccc([N+](=O)[O-])c3C)nnc2SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)cc1 ZINC000150411560 571483849 /nfs/dbraw/zinc/48/38/49/571483849.db2.gz WWZRLFFQBXMVMG-GDLZYMKVSA-N 0 0 699.790 6.483 50 5 KKBARN Cc1cccc(-n2c(CNC(=O)c3cccc([N+](=O)[O-])c3C)nnc2SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)c1 ZINC000150411531 571483934 /nfs/dbraw/zinc/48/39/34/571483934.db2.gz WLQOWJYNBKWBQV-NDEPHWFRSA-N 0 0 669.764 6.393 50 5 KKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2cccc(C)c2)cc1 ZINC000150411542 571483991 /nfs/dbraw/zinc/48/39/91/571483991.db2.gz FDBABCKTZDYVME-LJAQVGFWSA-N 0 0 681.800 6.262 50 5 KKBARN Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2Cc2ccccc2)cc1 ZINC000150411956 571484242 /nfs/dbraw/zinc/48/42/42/571484242.db2.gz YOGWYRJPPGCQBX-LJAQVGFWSA-N 0 0 665.801 6.313 50 5 KKBARN CCn1c2ccccc2c2cc([P@](/C=C3\N(C)c4ccccc4C3(C)C)(=NC(=O)c3ccc([N+](=O)[O-])cc3)N3CCOCC3)ccc21 ZINC000150420862 571487357 /nfs/dbraw/zinc/48/73/57/571487357.db2.gz JSWDPUZYEKFLDI-XHYHLXEFSA-N 0 0 647.716 7.906 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@H]2[C@@H]1c1ccc(Br)cc1 ZINC000150420943 571487384 /nfs/dbraw/zinc/48/73/84/571487384.db2.gz ZDNBRCBWQVHZMF-ZMZJTNPCSA-N 0 0 629.736 8.210 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1c3ccccc3cc3ccccc31)N1c3ccccc3N=C(N3CCN(c4ccc(F)cc4)CC3)C1=N2 ZINC000150421847 571487864 /nfs/dbraw/zinc/48/78/64/571487864.db2.gz TZLZERQRGZKZIY-RRHRGVEJSA-N 0 0 667.792 9.132 50 5 KKBARN Cc1cc(C(=O)NC(=S)Nc2c(Br)cc3oc(-c4ccccc4Cl)nc3c2Br)ccc1[N+](=O)[O-] ZINC000150425493 571489679 /nfs/dbraw/zinc/48/96/79/571489679.db2.gz KZSNUJNQKDACLR-UHFFFAOYSA-N 0 0 624.698 7.017 50 5 KKBARN O=C(Nc1ccc(S[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1)/C(=C\c1ccc(-c2ccccc2)o1)NC(=O)c1ccccc1 ZINC000150425932 571490183 /nfs/dbraw/zinc/49/01/83/571490183.db2.gz QWGIYXBLCMVMOG-AXEKGIMKSA-N 0 0 694.769 8.737 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nnc(CNC(=O)c3cccs3)n1-c1ccc([N+](=O)[O-])cc1)CCCCC2 ZINC000150429650 571492918 /nfs/dbraw/zinc/49/29/18/571492918.db2.gz BRDJCAJCFVFKNK-KRWDZBQOSA-N 0 0 654.796 5.793 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nnc(CNC(=O)COc3ccccc3)n1-c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000150429991 571493058 /nfs/dbraw/zinc/49/30/58/571493058.db2.gz AAGFCRQZMDDOHQ-LJQANCHMSA-N 0 0 664.766 5.107 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2ccc(F)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000150430738 571493345 /nfs/dbraw/zinc/49/33/45/571493345.db2.gz HYMRKHLCSSVXEQ-UHFFFAOYSA-N 0 0 647.607 5.754 50 5 KKBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1ccc(F)cc1 ZINC000150431626 571493612 /nfs/dbraw/zinc/49/36/12/571493612.db2.gz WHSAFEFNJHMQBT-QGZVFWFLSA-N 0 0 649.623 6.046 50 5 KKBARN O=C(N[C@H](Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1)c1cc(Cl)cc(Cl)c1 ZINC000150434249 571494648 /nfs/dbraw/zinc/49/46/48/571494648.db2.gz XMPCNFXCLKFGLB-HHHXNRCGSA-N 0 0 622.509 7.628 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000150438971 571497206 /nfs/dbraw/zinc/49/72/06/571497206.db2.gz KTUZRTVMOQIDCS-SFKHYTNKSA-N 0 0 630.078 5.782 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2cc(C)ccc2C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000150441844 571498637 /nfs/dbraw/zinc/49/86/37/571498637.db2.gz GSPQGYLOEQLVPK-UHFFFAOYSA-N 0 0 645.660 6.134 50 5 KKBARN O=C1c2ccccc2C(=CNNc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000150445028 571499935 /nfs/dbraw/zinc/49/99/35/571499935.db2.gz PZSBCYJXYVUCNL-LFVJCYFKSA-N 0 0 658.014 6.212 50 5 KKBARN Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)COc3ccccc3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150447559 571501350 /nfs/dbraw/zinc/50/13/50/571501350.db2.gz ZSQKWVHIXNNZTE-NDEPHWFRSA-N 0 0 667.773 5.711 50 5 KKBARN Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150455304 571504342 /nfs/dbraw/zinc/50/43/42/571504342.db2.gz GTRQBQOABOYGEK-DEOSSOPVSA-N 0 0 643.776 6.007 50 5 KKBARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150472151 571509774 /nfs/dbraw/zinc/50/97/74/571509774.db2.gz BBQMDLZUNSLQPG-XMMPIXPASA-N 0 0 643.707 5.239 50 5 KKBARN COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000150481647 571512756 /nfs/dbraw/zinc/51/27/56/571512756.db2.gz AOYVRUQHHCREIZ-DBHVVYFFSA-N 0 0 772.577 6.327 50 5 KKBARN COc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3N=C3C(N4CCN(c5ccc(F)cc5)CC4)=Nc4ccccc4N32)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000150482810 571513499 /nfs/dbraw/zinc/51/34/99/571513499.db2.gz NQOFQLSSTPDNDD-FAIXQHPJSA-N 0 0 812.884 7.818 50 5 KKBARN O=C(Nc1cccc(S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000150484459 571514961 /nfs/dbraw/zinc/51/49/61/571514961.db2.gz JVBPPGPKQHUONO-WAWVYTBHSA-N 0 0 671.529 6.191 50 5 KKBARN COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)c(OC)c1OC ZINC000150484651 571515062 /nfs/dbraw/zinc/51/50/62/571515062.db2.gz MUKQCYIARFOPRA-HDFSHUSISA-N 0 0 682.711 5.454 50 5 KKBARN O=c1/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000150506919 571519189 /nfs/dbraw/zinc/51/91/89/571519189.db2.gz MSBINTTVNWPQSB-VPHSIRQSSA-N 0 0 628.479 6.389 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2cccs2)n1-c1ccc([N+](=O)[O-])cc1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 ZINC000150508131 571519249 /nfs/dbraw/zinc/51/92/49/571519249.db2.gz DFSWAOQNMHIHGJ-HSZRJFAPSA-N 0 0 647.739 5.838 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc([N+](=O)[O-])cc1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 ZINC000150508119 571519306 /nfs/dbraw/zinc/51/93/06/571519306.db2.gz XETWVVUTQWLAPZ-QHCPKHFHSA-N 0 0 631.671 5.369 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc([N+](=O)[O-])cc1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 ZINC000150508122 571519347 /nfs/dbraw/zinc/51/93/47/571519347.db2.gz XETWVVUTQWLAPZ-HSZRJFAPSA-N 0 0 631.671 5.369 50 5 KKBARN O=C(CSc1nnc(CNC(=O)c2cccs2)n1-c1ccc([N+](=O)[O-])cc1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 ZINC000150508129 571519376 /nfs/dbraw/zinc/51/93/76/571519376.db2.gz DFSWAOQNMHIHGJ-QHCPKHFHSA-N 0 0 647.739 5.838 50 5 KKBARN Cc1ccccc1Cn1c2ccccc2c2nnc(SCCCC(=O)N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)[C@H](C)C3)nc21 ZINC000150512696 571519997 /nfs/dbraw/zinc/51/99/97/571519997.db2.gz UMPPDJLPZYPDLR-JOCHJYFZSA-N 0 0 658.184 6.143 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@H](Oc1ccccc1O[C@@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl ZINC000150651294 571525613 /nfs/dbraw/zinc/52/56/13/571525613.db2.gz JQHWOJUIKDHTCJ-WOJBJXKFSA-N 0 0 731.160 7.297 50 5 KKBARN Cn1ncc(Cl)c1C(=O)Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000150657985 571527187 /nfs/dbraw/zinc/52/71/87/571527187.db2.gz DLKFXFHHWOSJMG-VDKIKQQVSA-N 0 0 652.845 5.015 50 5 KKBARN COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)c([C@H](C)OC)c4C)c([C@@H](C)OC)c3C ZINC000150661938 571527522 /nfs/dbraw/zinc/52/75/22/571527522.db2.gz CUTDADSGRZYNSN-RPWUZVMVSA-N 0 0 654.808 7.730 50 5 biogenic KKBARN CCOc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br ZINC000150663585 571528152 /nfs/dbraw/zinc/52/81/52/571528152.db2.gz HFSRWRUBNJFJBT-MXAYSNPKSA-N 0 0 719.408 7.389 50 5 KKBARN O=c1[nH]c2c(s1)[C@H](c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2 ZINC000150665940 571528592 /nfs/dbraw/zinc/52/85/92/571528592.db2.gz DPQPFEIYZXENAY-FUPPJEDESA-N 0 0 658.939 6.135 50 5 KKBARN O=C(O[C@@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000150670866 571528762 /nfs/dbraw/zinc/52/87/62/571528762.db2.gz IJTANGJQVDVKFH-ALXBRXHVSA-N 0 0 689.761 7.450 50 5 KKBARN O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Oc3ccc(Nc4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1 ZINC000169715663 571559149 /nfs/dbraw/zinc/55/91/49/571559149.db2.gz JKCUNMZWBNHDRV-UHFFFAOYSA-N 0 0 622.419 6.415 50 5 KKBARN C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCc3cc(F)cc4c3O[C@@H](c3ccccc3)OC4)cc2[N+](=O)[O-])C1 ZINC000195529881 571563470 /nfs/dbraw/zinc/56/34/70/571563470.db2.gz FYYVHDDLHRDNTP-HPQBIULASA-N 0 0 520.557 6.181 50 5 KKBARN C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)OCc3cc(F)cc4c3O[C@@H](c3ccccc3)OC4)cc2[N+](=O)[O-])C1 ZINC000195529882 571563499 /nfs/dbraw/zinc/56/34/99/571563499.db2.gz FYYVHDDLHRDNTP-IGKOOGGESA-N 0 0 520.557 6.181 50 5 KKBARN O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C/c1ccc(-c2ccc(I)cc2)o1 ZINC000210987405 571575880 /nfs/dbraw/zinc/57/58/80/571575880.db2.gz FAXWYWLOYFBUME-MHWRWJLKSA-N 0 0 520.666 5.457 50 5 KKBARN CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2c3ccc4c(c3CC[C@@]21C)CC[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C4 ZINC000216032848 571592199 /nfs/dbraw/zinc/59/21/99/571592199.db2.gz FNAULHYKPTWGRS-KTMAAFAASA-N 0 0 576.734 8.372 50 5 KKBARN Cc1cc(=O)oc2c1ccc(OCC(=O)c1ccccc1)c2C1=Nc2ccccc2S[C@@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000261492718 572110729 /nfs/dbraw/zinc/11/07/29/572110729.db2.gz SUYJKWUOTPYILW-SSEXGKCCSA-N 0 0 576.630 7.629 50 5 KKBARN COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)c([C@@H](C)OC)c4C)c([C@@H](C)OC)c3C ZINC000334157036 572152546 /nfs/dbraw/zinc/15/25/46/572152546.db2.gz ZODWYWCABWZFSJ-DNQXCXABSA-N 0 0 654.808 7.730 50 5 KKBARN Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1 ZINC000229611551 572156316 /nfs/dbraw/zinc/15/63/16/572156316.db2.gz ZYXGEGNZIYMEEU-IDFSYQMWSA-N 0 0 555.590 5.885 50 5 KKBARN COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229863268 572162107 /nfs/dbraw/zinc/16/21/07/572162107.db2.gz UHXKNIZXANIXRU-UIUKDCGCSA-N 0 0 601.615 5.468 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N32)c1 ZINC000229866031 572162390 /nfs/dbraw/zinc/16/23/90/572162390.db2.gz XDKVONHITCMNLZ-OLBUMSFYSA-N 0 0 585.616 5.850 50 5 KKBARN CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229872940 572163745 /nfs/dbraw/zinc/16/37/45/572163745.db2.gz WKIVEZKDGCBOBQ-CSSWAUQYSA-N 0 0 597.671 6.649 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229915281 572169115 /nfs/dbraw/zinc/16/91/15/572169115.db2.gz DYEXHBYXRFDPOE-KCIBBDPESA-N 0 0 576.008 6.104 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccccc1Cl)[C@@]21C(=O)Nc2ccccc21 ZINC000229923137 572170318 /nfs/dbraw/zinc/17/03/18/572170318.db2.gz NWWPPZXHZYEGEJ-DCMQHHMNSA-N 0 0 590.035 6.494 50 5 KKBARN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccc(Cl)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000229927276 572170895 /nfs/dbraw/zinc/17/08/95/572170895.db2.gz PNPZEWJZMSIVKO-DCMQHHMNSA-N 0 0 590.035 6.494 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(Br)c4)[C@@H]3C2=O)cc1 ZINC000229949998 572173411 /nfs/dbraw/zinc/17/34/11/572173411.db2.gz PWBZMRUOQXZBRM-ISJGIBHGSA-N 0 0 582.407 5.206 50 5 KKBARN O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229989505 572177254 /nfs/dbraw/zinc/17/72/54/572177254.db2.gz QZCMMIUCUBLAPD-CKPORNQBSA-N 0 0 576.008 6.230 50 5 KKBARN 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COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3ccc4c(c3)[nH]c3c(OC)cccc3c4=O)cc1)CC2 ZINC000575409807 1071137835 /nfs/dbraw/zinc/13/78/35/1071137835.db2.gz PWFIICARQQOYMH-UHFFFAOYSA-N 0 0 563.654 5.560 50 5 KKBARN O=C(Nc1ccc(C2(c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)c3ccccc3C(=O)c3ccccc32)cc1)c1ccccc1[N+](=O)[O-] ZINC000029492359 1071140082 /nfs/dbraw/zinc/14/00/82/1071140082.db2.gz IXKPUUQAYQWXQJ-UHFFFAOYSA-N 0 0 674.669 7.935 50 5 KKBARN O=C(OCc1nc2ccccc2s1)c1c2ccccc2nc2c1CCC/C2=C/c1cccc([N+](=O)[O-])c1 ZINC000097656542 1071162587 /nfs/dbraw/zinc/16/25/87/1071162587.db2.gz UGVQYRPXXSLQBL-CYVLTUHYSA-N 0 0 507.571 6.987 50 5 KKBARN O=C(OC[C@@H]1O[C@H](n2nnc3cc4nc5ccccc5nc4cc32)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000504510457 1071255403 /nfs/dbraw/zinc/25/54/03/1071255403.db2.gz DTWXWTDISTXWCE-KMSCUOMXSA-N 0 0 665.662 5.733 50 5 KKBARN COc1cc2ccc3c4c(c(OC)c(OC)c3c2cc1OC)C=C(c1cc(=O)oc2cc(C)ccc21)N(C)CC4 ZINC000824528305 1071282137 /nfs/dbraw/zinc/28/21/37/1071282137.db2.gz UVDJEONKNITPOP-UHFFFAOYSA-N 0 0 537.612 6.428 50 5 KKBARN C[C@H](OC(=O)c1c2c(nc3ccccc31)/C(=C\c1c(F)cccc1Cl)CC2)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000103079765 1071331877 /nfs/dbraw/zinc/33/18/77/1071331877.db2.gz MHVMGOQKQCUKMM-GDGUIRGDSA-N 0 0 545.954 6.606 50 5 KKBARN C[C@@H](OC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cn1 ZINC000103083569 1071333036 /nfs/dbraw/zinc/33/30/36/1071333036.db2.gz VCTSRFVZZKTPQD-SQFNAUOLSA-N 0 0 542.979 6.252 50 5 KKBARN O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccs1)O[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000103094862 1071333928 /nfs/dbraw/zinc/33/39/28/1071333928.db2.gz QOVIHNKQXMQRCS-OKWNXBCBSA-N 0 0 585.041 7.099 50 5 KKBARN O=C(COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1ccc([N+](=O)[O-])cc1)Nc1cccc(Br)c1 ZINC000103139108 1071337667 /nfs/dbraw/zinc/33/76/67/1071337667.db2.gz SYLHVYWUPUXHLZ-XDJHFCHBSA-N 0 0 572.415 6.578 50 5 KKBARN Cc1cc(I)ccc1N1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O ZINC000001233024 1072890001 /nfs/dbraw/zinc/89/00/01/1072890001.db2.gz HXEGWFPODOQFQO-UHFFFAOYSA-N 0 0 500.248 5.101 50 5 KKBARN O=C(Nc1ccc(-c2c3ccccc3c(-c3ccc(NC(=O)c4cccc5ccccc54)cc3)c3ccccc32)cc1)c1cccc2ccccc21 ZINC000150491574 1072905346 /nfs/dbraw/zinc/90/53/46/1072905346.db2.gz HHAPRZOFVFWKSK-UHFFFAOYSA-N 0 0 668.796 12.138 50 5 KKBARN COC(=O)c1c2ccc3ccc4cccnc4c3n2c(C(=O)c2ccc(Br)cc2)c1C(=O)OC ZINC000000639003 551506806 /nfs/dbraw/zinc/50/68/06/551506806.db2.gz CQNPHWRCKJAZON-UHFFFAOYSA-N 0 0 517.335 5.207 50 5 KKBARN COc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Br)cc2)N3)cc([N+](=O)[O-])c1 ZINC000000662648 551516207 /nfs/dbraw/zinc/51/62/07/551516207.db2.gz BLICUBGJEIWPAO-WMZOPIPTSA-N 0 0 540.296 5.475 50 5 KKBARN O=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 ZINC000000721053 551537416 /nfs/dbraw/zinc/53/74/16/551537416.db2.gz RTFXQQKKWQZDFU-UHFFFAOYSA-N 0 0 538.417 5.902 50 5 KKBARN O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1)c1cccc([N+](=O)[O-])c1 ZINC000000832732 551546544 /nfs/dbraw/zinc/54/65/44/551546544.db2.gz LGNQBHJUSAEBFH-AGTZKDDFSA-N 0 0 558.546 5.031 50 5 KKBARN O=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 ZINC000000845222 551548290 /nfs/dbraw/zinc/54/82/90/551548290.db2.gz MYUOHKFMWRARDU-UHFFFAOYSA-N 0 0 599.323 6.525 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)Cc1cccc2ccccc21)C(Cl)(Cl)Cl ZINC000000855842 551550460 /nfs/dbraw/zinc/55/04/60/551550460.db2.gz WVXSLDZHPKXDPT-FQEVSTJZSA-N 0 0 541.844 5.098 50 5 KKBARN COc1cc(NC(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000000865840 551552732 /nfs/dbraw/zinc/55/27/32/551552732.db2.gz HKOQTQRDGUVOND-GXTWGEPZSA-N 0 0 546.325 5.537 50 5 KKBARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nc(SCc3ccccc3Cl)nc2N1 ZINC000000958577 551589840 /nfs/dbraw/zinc/58/98/40/551589840.db2.gz XFYUJBZTKDALND-QHCPKHFHSA-N 0 0 533.013 6.060 50 5 KKBARN CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12C(c1ccc([N+](=O)[O-])cc1)[C@]21C(C)=NN(c2ccc(C)cc2)C1=O ZINC000000973520 551590807 /nfs/dbraw/zinc/59/08/07/551590807.db2.gz COQYXQQDYVMWJJ-VMPREFPWSA-N 0 0 507.550 5.127 50 5 KKBARN O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cc(C(F)(F)F)ccc1Cl)C2=O)c1ccc([N+](=O)[O-])cc1 ZINC000000991253 551594116 /nfs/dbraw/zinc/59/41/16/551594116.db2.gz HUBKAXPPHJAMJN-UHFFFAOYSA-N 0 0 532.814 5.107 50 5 KKBARN O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1cnn2c1nc(-c1ccccc1)cc2C(F)F ZINC000001005642 551596229 /nfs/dbraw/zinc/59/62/29/551596229.db2.gz WFYOARJMFCAAAI-UHFFFAOYSA-N 0 0 519.439 6.426 50 5 KKBARN O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1 ZINC000001026416 551597606 /nfs/dbraw/zinc/59/76/06/551597606.db2.gz AAXPHZSTFUDCNF-UHFFFAOYSA-N 0 0 541.463 5.368 50 5 KKBARN COc1cc(C(=O)Nc2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(OC)c1OC ZINC000001037217 551598525 /nfs/dbraw/zinc/59/85/25/551598525.db2.gz 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/nfs/dbraw/zinc/70/08/69/551700869.db2.gz YALSAMYVVLKJRV-RTWAWAEBSA-N 0 0 575.906 7.289 50 5 KKBARN COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccccc5)cc([N+](=O)[O-])c4)c(Cl)c3N2)cc1 ZINC000001818947 551708447 /nfs/dbraw/zinc/70/84/47/551708447.db2.gz SEDJFKVBFJEBFV-YADHBBJMSA-N 0 0 587.942 7.158 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)cc([N+](=O)[O-])c2)c1 ZINC000001819368 551708456 /nfs/dbraw/zinc/70/84/56/551708456.db2.gz ZPAHIKUOAFRMNM-UHFFFAOYSA-N 0 0 581.576 7.861 50 5 KKBARN CC1=CC(C)(C)N(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2ccc(OC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc21 ZINC000001840521 551713975 /nfs/dbraw/zinc/71/39/75/551713975.db2.gz CYZDYAUSYHUFHO-WFYKWJGLSA-N 0 0 539.544 6.364 50 5 KKBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1 ZINC000001850352 551715431 /nfs/dbraw/zinc/71/54/31/551715431.db2.gz XLWBFQCRFXLSJH-VHEBQXMUSA-N 0 0 589.633 6.026 50 5 KKBARN Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2sc3c(c21)C[C@H](c1ccccc1)S[C@@H]3c1ccccc1 ZINC000001865633 551718020 /nfs/dbraw/zinc/71/80/20/551718020.db2.gz JUNFLXCNDTUBEI-ISKFKSNPSA-N 0 0 542.711 7.594 50 5 KKBARN Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2sc3c(c21)C[C@@H](c1ccccc1)S[C@@H]3c1ccccc1 ZINC000001865634 551718033 /nfs/dbraw/zinc/71/80/33/551718033.db2.gz JUNFLXCNDTUBEI-LADGPHEKSA-N 0 0 542.711 7.594 50 5 KKBARN CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000001867586 551718328 /nfs/dbraw/zinc/71/83/28/551718328.db2.gz DMZDHNIOKDRRLO-UHFFFAOYSA-N 0 0 549.120 8.277 50 5 KKBARN O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(-c3cnc4ccccc4n3)c1)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000001875358 551721903 /nfs/dbraw/zinc/72/19/03/551721903.db2.gz CNNOKXNOWGZSAC-UHFFFAOYSA-N 0 0 558.506 5.045 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3cc(C)ccc3C)C1=N2 ZINC000001875860 551722308 /nfs/dbraw/zinc/72/23/08/551722308.db2.gz RWNNVOMXVMOEPZ-PMERELPUSA-N 0 0 553.626 7.501 50 5 KKBARN CCCc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3)C[C@H]2C)cc1 ZINC000001902063 551731508 /nfs/dbraw/zinc/73/15/08/551731508.db2.gz MFBUCWOJBYTUJZ-SLGOVJDISA-N 0 0 533.628 7.374 50 5 KKBARN CCOC(=O)C1=C(c2ccc(OC)cc2)NC(c2ccc(OC)cc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 ZINC000002051183 551738538 /nfs/dbraw/zinc/73/85/38/551738538.db2.gz XQKIAWGEPHWNCE-UHFFFAOYSA-N 0 0 558.587 5.248 50 5 KKBARN O=C(Nc1ccc(Oc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000002056222 551740070 /nfs/dbraw/zinc/74/00/70/551740070.db2.gz ICFZMDCXGSUVGK-UHFFFAOYSA-N 0 0 567.341 7.107 50 5 KKBARN O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1)OCc1ccccc1 ZINC000002058501 551740683 /nfs/dbraw/zinc/74/06/83/551740683.db2.gz RYQIYIRAXRNESA-QFIPXVFZSA-N 0 0 581.448 5.957 50 5 KKBARN O=C(N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002066839 551745515 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ZINC000002089070 551758091 /nfs/dbraw/zinc/75/80/91/551758091.db2.gz VPMZPAXBLNOGGN-UHFFFAOYSA-N 0 0 554.477 5.147 50 5 KKBARN CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3C)o1)N(C(C)=O)c1ccccc1-2 ZINC000002104619 551762691 /nfs/dbraw/zinc/76/26/91/551762691.db2.gz PVDVUYNDEHPMGU-MUUNZHRXSA-N 0 0 559.648 7.132 50 5 KKBARN Cc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc32)cc1 ZINC000002150161 551777916 /nfs/dbraw/zinc/77/79/16/551777916.db2.gz DDWNKEWOBBYLQU-NDEPHWFRSA-N 0 0 552.608 5.231 50 5 biogenic KKBARN O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)cc2Cl)c(Cl)c1 ZINC000002157860 551780105 /nfs/dbraw/zinc/78/01/05/551780105.db2.gz SRSULLXFUCNVOF-UHFFFAOYSA-N 0 0 526.156 6.941 50 5 KKBARN Cc1nc(COc2ccccc2Cl)sc1-c1ccnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1 ZINC000002157885 551780120 /nfs/dbraw/zinc/78/01/20/551780120.db2.gz QUYSUQNNDCWGPP-UHFFFAOYSA-N 0 0 513.000 6.024 50 5 KKBARN O=C(c1nc2ccccc2s1)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1C(=O)c1ccc2ccccc2c1 ZINC000002191352 551789895 /nfs/dbraw/zinc/78/98/95/551789895.db2.gz NUKCYUPRWVYAIS-UHFFFAOYSA-N 0 0 504.527 6.005 50 5 KKBARN COc1ccc(Cn2cc(OC(=O)c3cccs3)c3c4nc5ccccc5n4c(-c4cccs4)nc32)cc1 ZINC000002194458 551791748 /nfs/dbraw/zinc/79/17/48/551791748.db2.gz WNCACWREKMJISZ-UHFFFAOYSA-N 0 0 536.638 6.903 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c(=O)n1Cc1ccccc1 ZINC000002207407 551793569 /nfs/dbraw/zinc/79/35/69/551793569.db2.gz UEDAKGTUISSTLJ-UHFFFAOYSA-N 0 0 523.596 6.687 50 5 KKBARN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NC(=O)C=Cc4cccc([N+](=O)[O-])c4)nn32)cc1 ZINC000002249758 551801298 /nfs/dbraw/zinc/80/12/98/551801298.db2.gz RWSWYQPGBLNYNC-KZYUXAMMSA-N 0 0 528.956 5.556 50 5 KKBARN O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)c(Cl)c3)c2ncn1Cc1ccccc1Cl ZINC000002253773 551802116 /nfs/dbraw/zinc/80/21/16/551802116.db2.gz UXOKXEIWUFUEPS-UHFFFAOYSA-N 0 0 506.780 6.292 50 5 KKBARN O=c1c2c3nc4ccccc4nc3n(-c3cccc(C(F)(F)F)c3)c2ncn1Cc1ccc(Cl)cc1 ZINC000002253812 551802135 /nfs/dbraw/zinc/80/21/35/551802135.db2.gz HOIMZDMCSIETKM-UHFFFAOYSA-N 0 0 505.887 6.004 50 5 KKBARN Cc1cccc2c(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc(-c3ccc(Br)cc3)nc12 ZINC000002329904 551809442 /nfs/dbraw/zinc/80/94/42/551809442.db2.gz AFKPGBWWTOWCNT-UHFFFAOYSA-N 0 0 505.324 5.921 50 5 KKBARN Cc1nc2c3c4c(sc3n3c(SCc5ccc(Cl)cc5Cl)nnc3n2n1)COC(C)(C)C4 ZINC000002372783 552105605 /nfs/dbraw/zinc/10/56/05/552105605.db2.gz DVAKCLIEFJWQTK-UHFFFAOYSA-N 0 0 505.456 5.746 50 5 KKBARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OCc3ccccc3)cc2)c1=O ZINC000002410321 552113443 /nfs/dbraw/zinc/11/34/43/552113443.db2.gz UWOZNQGQTDUXBZ-UHFFFAOYSA-N 0 0 517.633 6.751 50 5 KKBARN CCOC(=O)c1c2cc(OC(=O)c3cccc([N+](=O)[O-])c3)c(Br)cc2oc1-c1ccccc1 ZINC000002430982 552117732 /nfs/dbraw/zinc/11/77/32/552117732.db2.gz YLESBRKZKCGCGA-UHFFFAOYSA-N 0 0 510.296 6.166 50 5 KKBARN O=C(COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCCc2ccccc21 ZINC000002637790 552141653 /nfs/dbraw/zinc/14/16/53/552141653.db2.gz NEAADWZLEBRDEG-UHFFFAOYSA-N 0 0 516.497 5.901 50 5 KKBARN Cc1nn(-c2ccccc2)c(OC(=O)c2ccc(Br)o2)c1Sc1ccccc1[N+](=O)[O-] ZINC000002718501 552163461 /nfs/dbraw/zinc/16/34/61/552163461.db2.gz QGQGWMNBUJHWGO-UHFFFAOYSA-N 0 0 500.330 5.815 50 5 KKBARN Cc1c(-c2ccc(Br)cc2)nn(Cc2cccc([N+](=O)[O-])c2)c1-c1ccc(Br)cc1 ZINC000002733344 552169039 /nfs/dbraw/zinc/16/90/39/552169039.db2.gz LLDJWAPSOJFIDS-UHFFFAOYSA-N 0 0 527.216 7.007 50 5 KKBARN Cc1cc(C)cc(Oc2cc(NC(=O)c3cccc(COc4ccc(Br)cc4)c3)cc([N+](=O)[O-])c2)c1 ZINC000002735416 552169763 /nfs/dbraw/zinc/16/97/63/552169763.db2.gz ADCXWAYMAIMYDZ-UHFFFAOYSA-N 0 0 547.405 7.598 50 5 KKBARN Cc1ccc(Oc2cc(NC(=O)c3cccc(COc4ccc(Br)cc4)c3)cc([N+](=O)[O-])c2)cc1 ZINC000002735504 552169798 /nfs/dbraw/zinc/16/97/98/552169798.db2.gz MPVIBEBWHVRGKP-UHFFFAOYSA-N 0 0 533.378 7.289 50 5 KKBARN Cc1nn(Cc2cccc(C(=O)Nc3cc(Oc4cc(C)cc(C)c4C)cc([N+](=O)[O-])c3)c2)c(C)c1[N+](=O)[O-] ZINC000002735632 552169950 /nfs/dbraw/zinc/16/99/50/552169950.db2.gz SZCMECYWKLMUML-UHFFFAOYSA-N 0 0 529.553 6.335 50 5 KKBARN O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=N/C1=C\c1cccc(OCc2ccc(I)cc2)c1 ZINC000002744920 552172922 /nfs/dbraw/zinc/17/29/22/552172922.db2.gz OFAXYAVQXASNLI-NHDPSOOVSA-N 0 0 560.731 5.776 50 5 KKBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2F)sc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002757907 552179685 /nfs/dbraw/zinc/17/96/85/552179685.db2.gz IUMBUIFJQLWONK-UHFFFAOYSA-N 0 0 505.911 5.439 50 5 KKBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2C(F)(F)F)sc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002758096 552180073 /nfs/dbraw/zinc/18/00/73/552180073.db2.gz OEQGHUWTWYMXJK-UHFFFAOYSA-N 0 0 555.918 6.318 50 5 KKBARN CC(C)OC(=O)c1c(-c2cccc(Br)c2)csc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000002761819 552182521 /nfs/dbraw/zinc/18/25/21/552182521.db2.gz YJPXOADHMAAZLJ-UHFFFAOYSA-N 0 0 523.792 6.557 50 5 KKBARN CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6cc([N+](=O)[O-])cn6)cc5)nc4c23)C1 ZINC000002798707 552193158 /nfs/dbraw/zinc/19/31/58/552193158.db2.gz MRJBHJUOKQGTQO-GOSISDBHSA-N 0 0 501.616 5.700 50 5 KKBARN O=C(Nc1ccc(Oc2ccc(Oc3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)cc2)cc1)c1ccccc1[N+](=O)[O-] ZINC000002820037 552197252 /nfs/dbraw/zinc/19/72/52/552197252.db2.gz VJTRIWBWUBVRCT-UHFFFAOYSA-N 0 0 590.548 7.592 50 5 KKBARN COc1ccc(CN2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002859557 552203722 /nfs/dbraw/zinc/20/37/22/552203722.db2.gz PUCVSZVTRGXROD-JOCHJYFZSA-N 0 0 521.323 5.218 50 5 KKBARN COC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)c1ccc2ccc3cccc4ccc1c2c34 ZINC000002896750 552212282 /nfs/dbraw/zinc/21/22/82/552212282.db2.gz ZTUZBXWTTATXBD-UHFFFAOYSA-N 0 0 502.180 8.215 50 5 KKBARN CCOC(=O)c1c(C)c(C(=O)Nc2ccc(OC)cc2)sc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002899358 552212492 /nfs/dbraw/zinc/21/24/92/552212492.db2.gz ZSBIBPUUTPWVJC-UHFFFAOYSA-N 0 0 517.947 5.308 50 5 KKBARN COc1ccc(CCNC(=O)c2ccc3c4nc5ccccc5n4c(SCc4cccc([N+](=O)[O-])c4)nc3c2)cc1OC ZINC000002959528 552233143 /nfs/dbraw/zinc/23/31/43/552233143.db2.gz OMDDAFHMBJHBKV-UHFFFAOYSA-N 0 0 593.665 6.226 50 5 KKBARN O=c1cc(CSc2nc3ccc(Br)cc3c3nc4ccccc4n32)nc2ccc(Cl)cn12 ZINC000002973963 552245741 /nfs/dbraw/zinc/24/57/41/552245741.db2.gz RBTFILLRDINMCO-UHFFFAOYSA-N 0 0 522.815 5.752 50 5 KKBARN COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000003006589 552253359 /nfs/dbraw/zinc/25/33/59/552253359.db2.gz ZRVZCCQOROHERS-QHCPKHFHSA-N 0 0 512.946 5.093 50 5 KKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(OC(C)C)cc1)CC2 ZINC000003006687 552253626 /nfs/dbraw/zinc/25/36/26/552253626.db2.gz QOHNWKUSGYHJNE-RUZDIDTESA-N 0 0 506.555 5.218 50 5 KKBARN COc1cc2c(cc1OC)[C@@H](COc1cccc(C(F)(F)F)c1)N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000003006815 552254007 /nfs/dbraw/zinc/25/40/07/552254007.db2.gz HRMTYHIXQPAFSM-JOCHJYFZSA-N 0 0 516.472 5.449 50 5 KKBARN COc1cc2c(cc1OC)[C@@H](COc1cccc(C(F)(F)F)c1)N(C(=O)c1cccc([N+](=O)[O-])c1)CC2 ZINC000003006849 552254040 /nfs/dbraw/zinc/25/40/40/552254040.db2.gz CKWCAZOZIKLENW-JOCHJYFZSA-N 0 0 516.472 5.449 50 5 KKBARN CCOC(=O)c1sc2nc(SCc3cccc([N+](=O)[O-])c3)n(Cc3cccc(Cl)c3)c(=O)c2c1C ZINC000003010882 552257864 /nfs/dbraw/zinc/25/78/64/552257864.db2.gz PWKNIDVHEOPFDV-UHFFFAOYSA-N 0 0 530.027 5.845 50 5 KKBARN O=C(CSc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-])NCCc1ccccc1 ZINC000003020715 552263650 /nfs/dbraw/zinc/26/36/50/552263650.db2.gz UAVOROHRVPAGPM-UHFFFAOYSA-N 0 0 503.502 5.317 50 5 KKBARN O=C(CSc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-])NCCC1=CCCCC1 ZINC000003020717 552263654 /nfs/dbraw/zinc/26/36/54/552263654.db2.gz VBIBKFYIVBQOPT-UHFFFAOYSA-N 0 0 507.534 5.965 50 5 KKBARN O=C(CSc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-])NCCc1ccc(Cl)cc1 ZINC000003020703 552263664 /nfs/dbraw/zinc/26/36/64/552263664.db2.gz HZACDBAWTWYNOF-UHFFFAOYSA-N 0 0 537.947 5.970 50 5 KKBARN O=C(Nc1c(Br)cc(Br)cc1C(=O)Nc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000003046296 552275873 /nfs/dbraw/zinc/27/58/73/552275873.db2.gz PQNGGMRPGJBURW-UHFFFAOYSA-N 0 0 537.139 5.764 50 5 KKBARN CC(C)(C)c1ccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2cccc(C(F)(F)F)c2)cc1 ZINC000003129582 552292128 /nfs/dbraw/zinc/29/21/28/552292128.db2.gz PSNIVCQKGOJHRC-UHFFFAOYSA-N 0 0 512.557 7.451 50 5 KKBARN O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O ZINC000003143025 552295788 /nfs/dbraw/zinc/29/57/88/552295788.db2.gz AUGODBDNAWNIAG-UHFFFAOYSA-N 0 0 571.614 7.466 50 5 KKBARN COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Sc4ccc([N+](=O)[O-])cc4)cc2)C3=O)cc1 ZINC000003143023 552295790 /nfs/dbraw/zinc/29/57/90/552295790.db2.gz VXMKHRLIJQHPLX-UHFFFAOYSA-N 0 0 525.542 5.808 50 5 KKBARN O=[N+]([O-])c1ccc(Sc2c(-c3ccc(Br)cc3)c3c4n2cc(-c2ccccc2)n4CCCC3)cc1 ZINC000003183580 552300899 /nfs/dbraw/zinc/30/08/99/552300899.db2.gz MOUMOAZGYBZCKD-UHFFFAOYSA-N 0 0 544.474 8.233 50 5 KKBARN O=[N+]([O-])c1ccccc1Sc1c(-c2ccc(Br)cc2)c2c3n1cc(-c1ccccc1)n3CCCC2 ZINC000003184014 552301126 /nfs/dbraw/zinc/30/11/26/552301126.db2.gz XSJWJZOSHDEOQR-UHFFFAOYSA-N 0 0 544.474 8.233 50 5 KKBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(C(OC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(F)(F)F)cc1 ZINC000003196650 552303272 /nfs/dbraw/zinc/30/32/72/552303272.db2.gz AMLYRBYLMUIUCH-UHFFFAOYSA-N 0 0 576.833 6.443 50 5 KKBARN Cc1ccc(C(=O)c2c([O-])[n+](-c3ccccc3)c3nc(-c4ccc(C)cc4)n4c5ccccc5sc4c2-3)cc1 ZINC000003223902 552311809 /nfs/dbraw/zinc/31/18/09/552311809.db2.gz ZIWCAPFTFMLMON-UHFFFAOYSA-O 0 0 526.641 7.199 50 5 KKBARN O=C(COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000003248028 552321148 /nfs/dbraw/zinc/32/11/48/552321148.db2.gz QHHNHGMTJPUTPL-UHFFFAOYSA-N 0 0 530.307 7.111 50 5 KKBARN O=c1c2c(nc(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n1-c1ccc(Br)cc1)sc1c2CCCC1 ZINC000003251687 552322435 /nfs/dbraw/zinc/32/24/35/552322435.db2.gz IMGHGZUKPPZERV-UHFFFAOYSA-N 0 0 559.423 6.056 50 5 KKBARN O=C1N(c2ccc(Cl)c(Cl)c2)C(=O)N(c2ccc(Cl)c(Cl)c2)[C@]2(C[N+](=O)[O-])CCCCCN12 ZINC000003263768 552327495 /nfs/dbraw/zinc/32/74/95/552327495.db2.gz DQCCKZFSXPBCKL-NRFANRHFSA-N 0 0 532.211 6.716 50 5 KKBARN CCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000003267556 552330361 /nfs/dbraw/zinc/33/03/61/552330361.db2.gz WOAPHIDOTYZUEL-WUKNDPDISA-N 0 0 555.616 5.778 50 5 KKBARN Cc1c(C(=O)O[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 ZINC000003278581 552334904 /nfs/dbraw/zinc/33/49/04/552334904.db2.gz PXTLHXCACFEEIM-GFCCVEGCSA-N 0 0 535.525 6.444 50 5 KKBARN O=c1cc(CSc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)c2c(ccc3ccccc32)o1 ZINC000003298767 552344948 /nfs/dbraw/zinc/34/49/48/552344948.db2.gz NVIPGUGYUZQROQ-OAQYLSRUSA-N 0 0 504.011 6.329 50 5 KKBARN Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)c1 ZINC000003314593 552353209 /nfs/dbraw/zinc/35/32/09/552353209.db2.gz UBODCAFQIZHSDC-NDEPHWFRSA-N 0 0 542.975 6.633 50 5 KKBARN CCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c2ccccc2)sc2c1CC[C@H](C)C2 ZINC000003316438 552353932 /nfs/dbraw/zinc/35/39/32/552353932.db2.gz UKQPTRJSJVQUNI-NPMXOYFQSA-N 0 0 557.024 6.148 50 5 KKBARN COc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2cc([N+](=O)[O-])cc3c2OCOC3)CCCCC4)cc1 ZINC000003329204 552358434 /nfs/dbraw/zinc/35/84/34/552358434.db2.gz RESPRUBDPXIMLA-UHFFFAOYSA-N 0 0 551.646 5.792 50 5 KKBARN C[C@@H](OC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)Nc1ccc2ccccc2c1 ZINC000003356467 552369293 /nfs/dbraw/zinc/36/92/93/552369293.db2.gz HNIOSCVLAZVGCG-MRXNPFEDSA-N 0 0 540.519 7.102 50 5 KKBARN Cc1c2ccc3ccccc3c2oc1C(=O)O[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003360944 552371229 /nfs/dbraw/zinc/37/12/29/552371229.db2.gz KBBOHWJLLGPHLO-RUZDIDTESA-N 0 0 514.921 6.993 50 5 KKBARN O=[N+]([O-])c1cccc(CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(Cl)c(C(F)(F)F)c2)c1 ZINC000003435737 552386655 /nfs/dbraw/zinc/38/66/55/552386655.db2.gz UOFLDTJRRVPVIK-UHFFFAOYSA-N 0 0 525.339 7.460 50 5 KKBARN O=c1c2ccccc2nc(Sc2ccc([N+](=O)[O-])cc2Cl)n1-c1ccc(Oc2ccccc2)cc1 ZINC000003453185 552389129 /nfs/dbraw/zinc/38/91/29/552389129.db2.gz CMVCJJDUXAZPTG-UHFFFAOYSA-N 0 0 501.951 6.891 50 5 KKBARN CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000003614570 552392091 /nfs/dbraw/zinc/39/20/91/552392091.db2.gz DFHLYHXROUVBAI-WJOKGBTCSA-N 0 0 537.616 6.829 50 5 KKBARN COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N(Cc2ccccc2)c2ccccc2)cc1 ZINC000003614474 552392175 /nfs/dbraw/zinc/39/21/75/552392175.db2.gz YOPRBCPQUHEFCK-NDEPHWFRSA-N 0 0 511.534 5.719 50 5 KKBARN CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2cc(Sc3ccccc3)cc([N+](=O)[O-])c2)c(C(C)C)c1 ZINC000003622678 552395081 /nfs/dbraw/zinc/39/50/81/552395081.db2.gz MLPBBMYONSSEKN-UHFFFAOYSA-N 0 0 512.697 7.917 50 5 KKBARN COc1ccccc1-n1c(=O)c2sc(=S)n(-c3ccccc3)c2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000003629922 552396910 /nfs/dbraw/zinc/39/69/10/552396910.db2.gz YOBMYGIOACGHCX-UHFFFAOYSA-N 0 0 534.644 6.176 50 5 KKBARN COc1ccc([C@H]2[C@@H](C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000003661440 552407384 /nfs/dbraw/zinc/40/73/84/552407384.db2.gz CDFWYJPDZNCRKO-VMPREFPWSA-N 0 0 555.562 5.871 50 5 KKBARN O=C(Cc1cccc2ccccc21)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000003878228 552421733 /nfs/dbraw/zinc/42/17/33/552421733.db2.gz JFQJYZVBEJNJBL-IBGZPJMESA-N 0 0 511.818 5.090 50 5 KKBARN O=[N+]([O-])c1ccc(Nc2ccc(-c3ccc(Nc4ccc([N+](=O)[O-])c5nonc54)cc3)cc2)c2nonc21 ZINC000004013425 552425876 /nfs/dbraw/zinc/42/58/76/552425876.db2.gz SWWWNSYUFBMJSO-UHFFFAOYSA-N 0 0 510.426 5.730 50 5 KKBARN Cc1cc(C2(c3ccc(OC(=O)c4ccccc4[N+](=O)[O-])c(C)c3)CCCC2)ccc1OC(=O)c1ccccc1[N+](=O)[O-] ZINC000004017317 552428340 /nfs/dbraw/zinc/42/83/40/552428340.db2.gz WXQQMLKXXAGRBM-UHFFFAOYSA-N 0 0 580.593 7.418 50 5 KKBARN CCC(C)(c1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1)c1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1 ZINC000004017323 552428385 /nfs/dbraw/zinc/42/83/85/552428385.db2.gz AGKZNRBMSSULSQ-UHFFFAOYSA-N 0 0 698.320 8.182 50 5 KKBARN O=C(Nc1ccc(-c2nc3ccccc3c(-c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)n2)cc1)c1ccccc1[N+](=O)[O-] ZINC000004017940 552428897 /nfs/dbraw/zinc/42/88/97/552428897.db2.gz DUGRHTPWSJJICD-UHFFFAOYSA-N 0 0 610.586 7.285 50 5 KKBARN O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C(c3ccc4ccccc4n3)[C@H]12 ZINC000004048144 552431658 /nfs/dbraw/zinc/43/16/58/552431658.db2.gz NYXWOKXMYHHPEP-FHEXXAODSA-N 0 0 599.690 8.910 50 5 KKBARN O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccc(Br)c([N+](=O)[O-])c3)cc2)cc1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000004066192 552432672 /nfs/dbraw/zinc/43/26/72/552432672.db2.gz DWYYZIUHFXIZHU-UHFFFAOYSA-N 0 0 656.243 7.325 50 5 KKBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)cc1[N+](=O)[O-] ZINC000004089569 552434697 /nfs/dbraw/zinc/43/46/97/552434697.db2.gz RNAVLWFBEQMOFH-UHFFFAOYSA-N 0 0 506.540 5.251 50 5 KKBARN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C ZINC000004097702 552436454 /nfs/dbraw/zinc/43/64/54/552436454.db2.gz DMASLKHVQRHNES-FKKUPVFPSA-N 0 0 552.887 11.577 50 5 endogenous,in-man KKBARN COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc([N+](=O)[O-])cc4Cl)c(Br)c3n2)cc1 ZINC000004513291 552462370 /nfs/dbraw/zinc/46/23/70/552462370.db2.gz SJMVRVLUVMALSC-UHFFFAOYSA-N 0 0 570.709 6.000 50 5 KKBARN CC(C)OC(=O)c1c2ccc3ccc4cccnc4c3n2c(C(=O)c2ccc(Br)cc2)c1C(=O)OC(C)C ZINC000004542217 552464866 /nfs/dbraw/zinc/46/48/66/552464866.db2.gz GVRWUKSJILRZPD-UHFFFAOYSA-N 0 0 573.443 6.765 50 5 KKBARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000005553047 552504916 /nfs/dbraw/zinc/50/49/16/552504916.db2.gz FISIGJXTGDYTEM-UHFFFAOYSA-N 0 0 505.232 6.120 50 5 KKBARN CC(=O)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006014805 552518641 /nfs/dbraw/zinc/51/86/41/552518641.db2.gz JLUALTVFLLOANS-QHCPKHFHSA-N 0 0 531.366 5.563 50 5 biogenic,in-vitro KKBARN CC1=CC(C)(C)N(Cc2ccc([N+](=O)[O-])cc2)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21 ZINC000006077365 552528507 /nfs/dbraw/zinc/52/85/07/552528507.db2.gz UWKWYWZKOAHHOP-UHFFFAOYSA-N 0 0 550.702 9.180 50 5 KKBARN CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(Cc3ccccc3)CC2)sc2c1CCCC2 ZINC000006089554 552532309 /nfs/dbraw/zinc/53/23/09/552532309.db2.gz XNDNEZXDHFUEGK-UHFFFAOYSA-N 0 0 547.677 6.423 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1c2ccccc2nc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000006296949 552579649 /nfs/dbraw/zinc/57/96/49/552579649.db2.gz DDSDGMMXWQZMBE-UHFFFAOYSA-N 0 0 566.539 5.119 50 5 KKBARN O=C(c1ccc(F)cc1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006446790 552589601 /nfs/dbraw/zinc/58/96/01/552589601.db2.gz ANXMVGWMLJFARC-MHZLTWQESA-N 0 0 611.427 6.996 50 5 KKBARN CC1=CC(C)(C)N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21 ZINC000006461727 552590242 /nfs/dbraw/zinc/59/02/42/552590242.db2.gz YHBHWYNMBPLBMP-YYADALCUSA-N 0 0 590.723 9.219 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2Br)cc1 ZINC000008385523 552990775 /nfs/dbraw/zinc/99/07/75/552990775.db2.gz YFZRMUHLBNKIFP-UHFFFAOYSA-N 0 0 564.146 5.533 50 5 KKBARN O=C(Nc1cc2nc3ccccc3nc2cc1NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000008385452 552990781 /nfs/dbraw/zinc/99/07/81/552990781.db2.gz QNZWKZXADVUCFT-UHFFFAOYSA-N 0 0 508.450 5.104 50 5 KKBARN Ic1c(-c2ccccc2)nn2c1n1nc(-c3ccccc3)c(I)c1n1nc(-c3ccccc3)c(I)c21 ZINC000008397706 552997400 /nfs/dbraw/zinc/99/74/00/552997400.db2.gz IMRZJSGPGOHXOB-UHFFFAOYSA-N 0 0 804.171 7.445 50 5 KKBARN O=C(Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl ZINC000008397994 552998016 /nfs/dbraw/zinc/99/80/16/552998016.db2.gz VPRXJKSBJXVGSW-UHFFFAOYSA-N 0 0 627.910 8.102 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Cl)cc2C2CCCCC2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 ZINC000008399608 553001603 /nfs/dbraw/zinc/00/16/03/553001603.db2.gz RIYRKPLIAGOZBS-LITSAYRRSA-N 0 0 718.958 9.960 50 5 KKBARN O=C(Nc1cc(Oc2ccc(I)cc2)cc([N+](=O)[O-])c1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000008400520 553004946 /nfs/dbraw/zinc/00/49/46/553004946.db2.gz KEJBPYBFYMUCMV-UHFFFAOYSA-N 0 0 652.352 6.429 50 5 KKBARN O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(I)cc1)C(c1ccccc1)c1ccccc1 ZINC000008425148 553014977 /nfs/dbraw/zinc/01/49/77/553014977.db2.gz SWMOFAUJGCJSNN-AREMUKBSSA-N 0 0 605.432 5.698 50 5 KKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCSc2nnc(-c3ccccc3)n2-c2ccccc2)CC1 ZINC000008426072 553017497 /nfs/dbraw/zinc/01/74/97/553017497.db2.gz GYQWJVMFMMEPQR-UHFFFAOYSA-N 0 0 554.598 5.776 50 5 KKBARN O=C(OC[C@H]1O[C@@H](n2cnc3cc4nc5ccccc5nc4cc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000008432943 553027653 /nfs/dbraw/zinc/02/76/53/553027653.db2.gz HTDGCNMBXSQBJQ-MGXDLYCJSA-N 0 0 664.674 6.338 50 5 KKBARN O=c1c2ccc3c(=O)n(-c4cccc(Cl)c4)c(=O)c4c(Nc5cccc(Cl)c5)cc(c(=O)n1-c1cccc(Cl)c1)c2c34 ZINC000008434848 553029089 /nfs/dbraw/zinc/02/90/89/553029089.db2.gz HNTVVFJBXMTOMM-UHFFFAOYSA-N 0 0 612.856 6.748 50 5 KKBARN CCCCOC(=O)c1ccc(Nc2nc(C)nc(Nc3ccc(C(=O)OCCCC)cc3)c2[N+](=O)[O-])cc1 ZINC000008434960 553029578 /nfs/dbraw/zinc/02/95/78/553029578.db2.gz KOGJZJWFGFRLDQ-UHFFFAOYSA-N 0 0 521.574 6.094 50 5 KKBARN O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000008434954 553029625 /nfs/dbraw/zinc/02/96/25/553029625.db2.gz VEHNPUZCIIUWOX-UHFFFAOYSA-N 0 0 694.311 7.742 50 5 KKBARN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(C2(c3ccc(N4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)cc3)c3ccccc3C(=O)c3ccccc32)cc1 ZINC000008435237 553030137 /nfs/dbraw/zinc/03/01/37/553030137.db2.gz YXWAFJMGMPWRHR-UHFFFAOYSA-N 0 0 726.657 7.031 50 5 KKBARN O=[N+]([O-])c1ccc(C2=Nc3c(Br)cc(Br)cc3C(c3ccccc3)(c3ccccc3)O2)o1 ZINC000008442625 553044136 /nfs/dbraw/zinc/04/41/36/553044136.db2.gz WPAMTXCIQAKUEP-UHFFFAOYSA-N 0 0 554.194 7.113 50 5 KKBARN O=[N+]([O-])c1cc2c3c(c1)C(c1ccccc1)(c1ccccc1)CCN3CCC2(c1ccccc1)c1ccccc1 ZINC000008442830 553044315 /nfs/dbraw/zinc/04/43/15/553044315.db2.gz DIIXPWFXOGZSBF-UHFFFAOYSA-N 0 0 522.648 7.877 50 5 KKBARN C[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2C(=O)Nc2cccc3ccccc32)C1 ZINC000008445664 553054724 /nfs/dbraw/zinc/05/47/24/553054724.db2.gz CCTNQUHQPOOSKG-OAHLLOKOSA-N 0 0 520.010 7.092 50 5 KKBARN COc1ccc(/C=C/C(=O)Nc2cc(Oc3cc(C)cc(C)c3C)cc([N+](=O)[O-])c2)cc1COc1ccc(Br)cc1 ZINC000008455215 553071777 /nfs/dbraw/zinc/07/17/77/553071777.db2.gz NEXGKYFNTZAYJU-WUXMJOGZSA-N 0 0 617.496 8.314 50 5 KKBARN Cc1cc(C)cc(Oc2cc(NC(=O)c3ccc(COc4cc(Cl)ccc4Cl)o3)cc([N+](=O)[O-])c2)c1 ZINC000008455353 553072220 /nfs/dbraw/zinc/07/22/20/553072220.db2.gz BUKPWYKCKUINNQ-UHFFFAOYSA-N 0 0 527.360 7.735 50 5 KKBARN Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008455418 553072393 /nfs/dbraw/zinc/07/23/93/553072393.db2.gz ATLXYDPAHQITJW-UXVSBZDTSA-N 0 0 503.540 5.705 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(OC)c(OC)c4)CCC[C@H]3[C@@H]2c2ccc(OC)c(OC)c2)n1 ZINC000008455433 553072435 /nfs/dbraw/zinc/07/24/35/553072435.db2.gz PCAMQWSSCWUNDY-YMIYAANYSA-N 0 0 575.622 5.282 50 5 KKBARN CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C/c6cccc([N+](=O)[O-])c6)CCC[C@@H]5[C@H]4c4cccc([N+](=O)[O-])c4)cc3n2)cc1 ZINC000008455495 553072837 /nfs/dbraw/zinc/07/28/37/553072837.db2.gz MBSGEDBJNZKSIR-USUYROSVSA-N 0 0 709.685 8.792 50 5 KKBARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCC[C@@H]3[C@@H]2c2ccc(Cl)cc2)n1 ZINC000008455596 553073021 /nfs/dbraw/zinc/07/30/21/553073021.db2.gz UAYJPLCMXFVGAD-ABPFDORLSA-N 0 0 524.408 6.555 50 5 KKBARN CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C/c6ccc([N+](=O)[O-])cc6)CCC[C@@H]5[C@H]4c4ccc([N+](=O)[O-])cc4)cc3n2)cc1 ZINC000008455618 553073338 /nfs/dbraw/zinc/07/33/38/553073338.db2.gz VALAPNAAWFXJFH-FOSRNKGQSA-N 0 0 709.685 8.792 50 5 KKBARN COc1ccc([C@H]2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)n(-c4ccc(OC)cc4)c3C2)cc1 ZINC000008592726 553084454 /nfs/dbraw/zinc/08/44/54/553084454.db2.gz IUNOVZRWGYPMTN-OAQYLSRUSA-N 0 0 579.634 6.466 50 5 KKBARN Cc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccccc4)cnn3[C@H]2c2ccccc2[N+](=O)[O-])c(C)c1 ZINC000008595169 553088580 /nfs/dbraw/zinc/08/85/80/553088580.db2.gz GAWCXNUQTCQDRD-SANMLTNESA-N 0 0 522.565 5.588 50 5 aggregator KKBARN O=C(NC1CCCC1)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(Cc1ccccc1)c2=O ZINC000008600604 553095809 /nfs/dbraw/zinc/09/58/09/553095809.db2.gz XRNMGKAYWQKQMB-UHFFFAOYSA-N 0 0 514.607 5.318 50 5 KKBARN O=C(c1c(-c2ccc(Cl)cc2Cl)nn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1)c1ccccc1 ZINC000008636735 553105491 /nfs/dbraw/zinc/10/54/91/553105491.db2.gz WEALCYVYDUBLJJ-UHFFFAOYSA-N 0 0 514.368 7.652 50 5 KKBARN COc1ccccc1C1CCN(S(=O)(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)CC1 ZINC000008647827 553106475 /nfs/dbraw/zinc/10/64/75/553106475.db2.gz CKMANEIVZFZJEU-UHFFFAOYSA-N 0 0 502.976 5.617 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl ZINC000008666557 553109487 /nfs/dbraw/zinc/10/94/87/553109487.db2.gz NQMJALLIYYSGLL-QFIPXVFZSA-N 0 0 567.882 5.534 50 5 KKBARN CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(C)c(-c1ccc([N+](=O)[O-])cc1)c2=O ZINC000008691499 553117606 /nfs/dbraw/zinc/11/76/06/553117606.db2.gz UNJSUMXTMBCDEV-IQMFZBJNSA-N 0 0 510.543 5.521 50 5 aggregator KKBARN CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1Br ZINC000008721686 553129416 /nfs/dbraw/zinc/12/94/16/553129416.db2.gz CPFUVTIYJOHVTA-UHFFFAOYSA-N 0 0 507.391 5.006 50 5 KKBARN Clc1c2ccccc2c(-c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)[nH]2)c2ccccc12 ZINC000008743643 553133870 /nfs/dbraw/zinc/13/38/70/553133870.db2.gz PTNAJCHYSNTFLM-UHFFFAOYSA-N 0 0 523.035 10.163 50 5 KKBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1 ZINC000008816321 553151814 /nfs/dbraw/zinc/15/18/14/553151814.db2.gz DUPMRUDRSQREKR-JZNYMIQASA-N 0 0 502.659 5.882 50 5 KKBARN Cc1cc(C)n(-c2cc(N3CCN(c4nc(-c5cccc6ccccc65)cs4)CC3)ccc2[N+](=O)[O-])n1 ZINC000008815921 553151821 /nfs/dbraw/zinc/15/18/21/553151821.db2.gz IFRBHTLCCIVCDF-UHFFFAOYSA-N 0 0 510.623 6.001 50 5 KKBARN CCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1 ZINC000008818287 553153440 /nfs/dbraw/zinc/15/34/40/553153440.db2.gz JGGSKXNWZQAAPO-ZQMKHXPBSA-N 0 0 516.686 6.136 50 5 KKBARN COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 ZINC000008828792 553157141 /nfs/dbraw/zinc/15/71/41/553157141.db2.gz DDCSQBQSULUGNJ-OAHLLOKOSA-N 0 0 546.647 5.323 50 5 KKBARN c1ccc(-c2nc3sc4c5nnc(SCc6ccc7c(c6)OCO7)n5cnc4c3c3c2CCC3)cc1 ZINC000008838276 553164919 /nfs/dbraw/zinc/16/49/19/553164919.db2.gz LPDPFJDIRKEPSC-UHFFFAOYSA-N 0 0 509.616 6.064 50 5 KKBARN CCOC(=O)C[C@@H](NC(=O)CCCc1cn(Cc2ccccc2)c2ccccc12)c1cccc([N+](=O)[O-])c1 ZINC000008846742 553166617 /nfs/dbraw/zinc/16/66/17/553166617.db2.gz GBWCEQSXJCVABS-HHHXNRCGSA-N 0 0 513.594 5.731 50 5 KKBARN CCCCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)c2ccccc2n3CC)c1=O ZINC000008871118 553171755 /nfs/dbraw/zinc/17/17/55/553171755.db2.gz MMVNKBNDZNPZTD-UHFFFAOYSA-N 0 0 514.633 6.774 50 5 KKBARN Cc1cccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000009041252 553202299 /nfs/dbraw/zinc/20/22/99/553202299.db2.gz KRLAQUPSWCEILI-LFYBBSHMSA-N 0 0 509.303 5.377 50 5 KKBARN Cc1ccc(-c2nn3c4ccc(NC(=O)CN5C(=O)c6ccccc6C5=O)cc4nc3c3ccccc32)cc1 ZINC000009057667 553204653 /nfs/dbraw/zinc/20/46/53/553204653.db2.gz ATDCFTRAXOZWSL-UHFFFAOYSA-N 0 0 511.541 5.246 50 5 KKBARN Cc1ccc(NC(=O)CSc2nnc3c4sc5nc(CC(C)C)c6c(c5c4ncn23)CCCC6)cc1 ZINC000009194123 553219589 /nfs/dbraw/zinc/21/95/89/553219589.db2.gz BGZHDBPLKXEMHX-UHFFFAOYSA-N 0 0 516.696 6.004 50 5 KKBARN O=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1 ZINC000009202124 553220105 /nfs/dbraw/zinc/22/01/05/553220105.db2.gz YOGARKZCBROKLZ-UHFFFAOYSA-N 0 0 517.321 5.839 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000009303785 553236604 /nfs/dbraw/zinc/23/66/04/553236604.db2.gz HYBUQLUCDVUQJM-UBFVSLLYSA-N 0 0 515.909 5.559 50 5 KKBARN CCCCn1cc(OC(=O)c2ccc(OC)cc2)c2c3nc4ccccc4n3c(-c3ccc(OC)cc3)nc21 ZINC000009308917 553237724 /nfs/dbraw/zinc/23/77/24/553237724.db2.gz LIBSQHZVOBDIHQ-UHFFFAOYSA-N 0 0 520.589 6.541 50 5 KKBARN C[C@H](Nc1cc(N2CCN(C(=O)Cc3ccccc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000009312134 553240078 /nfs/dbraw/zinc/24/00/78/553240078.db2.gz AQSIZOBBFWXYCY-BPOJBYEUSA-N 0 0 502.659 5.503 50 5 KKBARN O=[N+]([O-])c1ccc(CSc2nnc3c4c5c(sc4nc(SCc4ccccc4)n23)CCCC5)cc1 ZINC000009312527 553240507 /nfs/dbraw/zinc/24/05/07/553240507.db2.gz ICBNBBMSIVAAHT-UHFFFAOYSA-N 0 0 519.677 6.711 50 5 KKBARN O=C(C1=C2C(O)N(c3cccc4ccccc43)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000009319407 553241511 /nfs/dbraw/zinc/24/15/11/553241511.db2.gz UNVCFEQCMWMNQQ-HPQIJTKRSA-N 0 0 515.525 5.146 50 5 KKBARN Cc1sc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n(-c3ccc(Cl)cc3)c(=O)c2c1C ZINC000009334220 553243091 /nfs/dbraw/zinc/24/30/91/553243091.db2.gz XQGZBKIGAUEGLF-UHFFFAOYSA-N 0 0 500.989 5.356 50 5 KKBARN COc1cc2c(cc1OC)[C@@H](COc1ccc(F)cc1)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CC2 ZINC000009391270 553253935 /nfs/dbraw/zinc/25/39/35/553253935.db2.gz CTZOYFPUPISULI-JOCHJYFZSA-N 0 0 500.910 5.223 50 5 KKBARN CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000009425621 553259565 /nfs/dbraw/zinc/25/95/65/553259565.db2.gz SDKSADDGBSIUPT-NDEPHWFRSA-N 0 0 517.969 5.366 50 5 KKBARN O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)cc1)c1ccc([N+](=O)[O-])s1 ZINC000009446028 553265559 /nfs/dbraw/zinc/26/55/59/553265559.db2.gz VOPFJUYYOHISKS-UHFFFAOYSA-N 0 0 508.537 5.721 50 5 KKBARN CCCc1nc2sc3c4nnc(SCc5c(Cl)cccc5Cl)n4cnc3c2c2c1CCCC2 ZINC000009463135 553268919 /nfs/dbraw/zinc/26/89/19/553268919.db2.gz LSIQIHOXVUXAEA-UHFFFAOYSA-N 0 0 514.507 7.318 50 5 KKBARN CCOc1ccc(-n2c3nc(SCC(=O)N(CC)CC)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000009474067 553271365 /nfs/dbraw/zinc/27/13/65/553271365.db2.gz GKFGXPJFFCATLY-UHFFFAOYSA-N 0 0 523.709 5.977 50 5 KKBARN Cc1ccccc1-n1c(=S)sc2c3nc4ccccc4n3c(SCC(=O)NC3CCCCC3)nc21 ZINC000009474142 553271553 /nfs/dbraw/zinc/27/15/53/553271553.db2.gz NYDUJZPGBOCUKC-UHFFFAOYSA-N 0 0 519.721 6.467 50 5 KKBARN C[C@H](Nc1cc(N2CCN(C(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000009720427 553300759 /nfs/dbraw/zinc/30/07/59/553300759.db2.gz VLMZNHSRMDNQGA-HFESIUDZSA-N 0 0 506.622 5.713 50 5 KKBARN Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)c1 ZINC000009720437 553300780 /nfs/dbraw/zinc/30/07/80/553300780.db2.gz NZHOLOUWOHZTAR-JZNYMIQASA-N 0 0 502.659 5.882 50 5 KKBARN O=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)N1CC=C(c2ccccc2)CC1 ZINC000009860251 553313785 /nfs/dbraw/zinc/31/37/85/553313785.db2.gz LCBOCVRDCYTROH-UHFFFAOYSA-N 0 0 513.605 5.231 50 5 KKBARN Cc1cc(C)cc(Nc2nc(Nc3cc(C)cc(C)c3)nc(N[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)n2)c1 ZINC000009933785 553317303 /nfs/dbraw/zinc/31/73/03/553317303.db2.gz OYBGTKAQMPYIDV-HXUWFJFHSA-N 0 0 526.601 5.940 50 5 KKBARN CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3)nc2c1 ZINC000010034966 553326406 /nfs/dbraw/zinc/32/64/06/553326406.db2.gz YEHCOHIGABSMMP-FLXZHSAZSA-N 0 0 507.546 7.828 50 5 KKBARN COc1ccc(C2=NN(c3nc4ccc(C)cc4c(-c4ccccc4)n3)[C@H](c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000011617454 553339912 /nfs/dbraw/zinc/33/99/12/553339912.db2.gz VROWNPVGBYXREU-LJAQVGFWSA-N 0 0 515.573 6.878 50 5 KKBARN CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c1csc2NC(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000011757938 553341286 /nfs/dbraw/zinc/34/12/86/553341286.db2.gz VIXPEHROJQNFKK-UHFFFAOYSA-N 0 0 533.349 5.091 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1NC(=O)c1cc(Br)ccc1Cl ZINC000011758408 553342413 /nfs/dbraw/zinc/34/24/13/553342413.db2.gz FYVLPTWGNNPYFU-UHFFFAOYSA-N 0 0 514.719 6.262 50 5 KKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000012311395 553357385 /nfs/dbraw/zinc/35/73/85/553357385.db2.gz NXFVNTMMWCGEBF-UHFFFAOYSA-N 0 0 517.611 5.663 50 5 KKBARN CC(C)c1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000012311894 553357863 /nfs/dbraw/zinc/35/78/63/553357863.db2.gz BUJCBHNWNXOTGJ-UHFFFAOYSA-N 0 0 508.987 5.802 50 5 KKBARN CCCCCn1c(-c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2CCCC ZINC000012530872 553386004 /nfs/dbraw/zinc/38/60/04/553386004.db2.gz NOLIGDBMKNUZTB-UHFFFAOYSA-N 0 0 521.643 5.911 50 5 KKBARN C[C@@H](OC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)N1CCc2ccccc21 ZINC000012540532 553388890 /nfs/dbraw/zinc/38/88/90/553388890.db2.gz BXWVZWQDJWZWPM-OAHLLOKOSA-N 0 0 516.497 5.899 50 5 KKBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1S[C@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000012540924 553389111 /nfs/dbraw/zinc/38/91/11/553389111.db2.gz GDFCNEASMAMDIU-UYTITELCSA-N 0 0 506.628 5.508 50 5 KKBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1SCc1ccccc1Cl ZINC000012541678 553389889 /nfs/dbraw/zinc/38/98/89/553389889.db2.gz QCRNLFUEOGKWIM-UHFFFAOYSA-N 0 0 513.822 6.104 50 5 KKBARN CC(C)c1ccc(NC(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2cccc(C(F)(F)F)c2)cc1 ZINC000012542951 553390985 /nfs/dbraw/zinc/39/09/85/553390985.db2.gz ZAYZSZOPUDJQEW-UHFFFAOYSA-N 0 0 514.529 6.807 50 5 KKBARN C[C@@H]1CCC[C@@H](NC(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2cccc(C(F)(F)F)c2)[C@@H]1C ZINC000012546353 553391421 /nfs/dbraw/zinc/39/14/21/553391421.db2.gz FZXVXSHYLHIXTC-SPYBWZPUSA-N 0 0 506.550 5.986 50 5 KKBARN C[C@@H]1CCC[C@H](NC(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2cccc(C(F)(F)F)c2)[C@@H]1C ZINC000012546355 553391470 /nfs/dbraw/zinc/39/14/70/553391470.db2.gz FZXVXSHYLHIXTC-CLCXKQKWSA-N 0 0 506.550 5.986 50 5 KKBARN CCCn1nc2ccccc2c1[P@](=Nc1ccc([N+](=O)[O-])cc1)(Oc1cccc2cccnc21)C(C)(C)C ZINC000012559656 553393911 /nfs/dbraw/zinc/39/39/11/553393911.db2.gz AXPJTRMOYFWMSL-LHEWISCISA-N 0 0 527.565 7.853 50 5 KKBARN O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000012561571 553394739 /nfs/dbraw/zinc/39/47/39/553394739.db2.gz XHLYDBXBPAZWKZ-UHFFFAOYSA-N 0 0 507.387 5.330 50 5 KKBARN CCN1CCN([P@@](=Nc2cc([N+](=O)[O-])ccc2OC)(c2c(C)nn(-c3ccccc3)c2C)C(C)(C)C)CC1 ZINC000012579233 553398878 /nfs/dbraw/zinc/39/88/78/553398878.db2.gz AINKOLQFKJWBFA-LHEWISCISA-N 0 0 538.633 5.915 50 5 KKBARN Cc1ccc(NC(=O)[C@@H](OC(=O)c2cc(-c3ccncc3)nc3ccccc32)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012620211 553403386 /nfs/dbraw/zinc/40/33/86/553403386.db2.gz BNBZEQHIRVHMBG-NDEPHWFRSA-N 0 0 518.529 6.050 50 5 KKBARN Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2-c2ccccc2C(C)C)cc1 ZINC000012624619 553404633 /nfs/dbraw/zinc/40/46/33/553404633.db2.gz DWQMDLHICFFXGG-UHFFFAOYSA-N 0 0 505.575 6.144 50 5 KKBARN O=C(COC(=O)c1c2ccccc2nc2c1CCCC2=Cc1cccc([N+](=O)[O-])c1)c1ccc(Cl)s1 ZINC000012660169 553411735 /nfs/dbraw/zinc/41/17/35/553411735.db2.gz PYHMHMVOMJCCAR-GHRIWEEISA-N 0 0 518.978 6.775 50 5 KKBARN Cc1ccc(NC(=O)[C@@H](OC(=O)c2c3ccccc3nc3c2CCCCC3)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012660886 553411849 /nfs/dbraw/zinc/41/18/49/553411849.db2.gz HAXZRUAUTNCPLT-NDEPHWFRSA-N 0 0 509.562 6.257 50 5 KKBARN CC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2 ZINC000012682460 553412791 /nfs/dbraw/zinc/41/27/91/553412791.db2.gz DCGXMVGQDNYEIX-VWLOTQADSA-N 0 0 513.015 6.688 50 5 KKBARN Cc1csc(Sc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)cc2[N+](=O)[O-])n1 ZINC000013096036 553446241 /nfs/dbraw/zinc/44/62/41/553446241.db2.gz WRXMCZPSZJYIFT-UHFFFAOYSA-N 0 0 506.491 5.363 50 5 KKBARN Cc1ccccc1N1CCN([C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)CC1 ZINC000013098812 553447489 /nfs/dbraw/zinc/44/74/89/553447489.db2.gz LEOGLHJSBZGYCG-DEOSSOPVSA-N 0 0 509.404 5.168 50 5 KKBARN CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1 ZINC000013133191 553451721 /nfs/dbraw/zinc/45/17/21/553451721.db2.gz KZZVKBLBJNDZQP-UHFFFAOYSA-O 0 0 519.624 5.406 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000013302046 553457868 /nfs/dbraw/zinc/45/78/68/553457868.db2.gz WTCSQFIIUQPWLP-UQBOJQRSSA-N 0 0 507.924 6.963 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 ZINC000013302056 553457907 /nfs/dbraw/zinc/45/79/07/553457907.db2.gz WTCSQFIIUQPWLP-ZMZJTNPCSA-N 0 0 507.924 6.963 50 5 KKBARN Cc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1 ZINC000013525750 553468967 /nfs/dbraw/zinc/46/89/67/553468967.db2.gz GGXWDECWDSOBPD-OXMAITBSSA-N 0 0 507.546 6.122 50 5 KKBARN O=[N+]([O-])c1cccc([C@H]2CC(c3ccccc3)=NN2c2nc3ccc(Cl)cc3c(-c3ccccc3)n2)c1 ZINC000013551944 553470685 /nfs/dbraw/zinc/47/06/85/553470685.db2.gz KFEUUIUCHPYFAT-HHHXNRCGSA-N 0 0 505.965 7.214 50 5 KKBARN Cc1ccccc1/C=C/c1nc2ccc(I)cc2c(=O)n1-c1cccc([N+](=O)[O-])c1 ZINC000013553036 553470927 /nfs/dbraw/zinc/47/09/27/553470927.db2.gz LPSNQNRJAWLOOL-FMIVXFBMSA-N 0 0 509.303 5.377 50 5 KKBARN Cc1cccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2cccc([N+](=O)[O-])c2)c1 ZINC000013582660 553475767 /nfs/dbraw/zinc/47/57/67/553475767.db2.gz NMOWVESNDGKTQK-DHZHZOJOSA-N 0 0 509.303 5.377 50 5 KKBARN CCOc1ccc(OCc2cccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)c2)cc1 ZINC000013644148 553479694 /nfs/dbraw/zinc/47/96/94/553479694.db2.gz UFTMPIQGFIXVCA-UHFFFAOYSA-N 0 0 517.561 6.778 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(Cl)c(C)c6)o5)nc34)c21 ZINC000013644165 553479730 /nfs/dbraw/zinc/47/97/30/553479730.db2.gz KRSOONKIQPQLRY-UHFFFAOYSA-N 0 0 511.941 6.934 50 5 KKBARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(Cl)cc6C)o5)nc34)c21 ZINC000013644159 553479740 /nfs/dbraw/zinc/47/97/40/553479740.db2.gz OFTWRBLZBLJASO-UHFFFAOYSA-N 0 0 511.941 6.934 50 5 KKBARN CCC1=NN(c2ccccc2)[C@@]2(SC(c3ccccc3)=NN2c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000013648053 553480338 /nfs/dbraw/zinc/48/03/38/553480338.db2.gz JMGJZHQSMADYME-LJAQVGFWSA-N 0 0 505.603 6.955 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2C(=O)N1c1ccccc1 ZINC000013776667 553489941 /nfs/dbraw/zinc/48/99/41/553489941.db2.gz ZKZRMTNQMHPEDV-DSNGMDLFSA-N 0 0 515.909 5.559 50 5 KKBARN Cc1cc(C)c(NC(=O)[C@H](C)Sc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3s2)c(C)c1 ZINC000013940809 553496507 /nfs/dbraw/zinc/49/65/07/553496507.db2.gz OHWMMCGJYGTUPU-KRWDZBQOSA-N 0 0 520.636 6.501 50 5 KKBARN COc1ccc(NC(=O)c2sc3nc(C(F)(F)F)cc(-c4ccc(C)c(C)c4)c3c2N)c([N+](=O)[O-])c1 ZINC000013959901 553497901 /nfs/dbraw/zinc/49/79/01/553497901.db2.gz SXJATTNFEYIDKB-UHFFFAOYSA-N 0 0 516.501 6.350 50 5 KKBARN COc1ccc(Oc2ccc(/C=C(/C(=O)NCc3ccccc3)c3nc4ccccc4[nH]3)cc2[N+](=O)[O-])cc1 ZINC000014361397 553514527 /nfs/dbraw/zinc/51/45/27/553514527.db2.gz CDQDSYIGMDJVAI-JJIBRWJFSA-N 0 0 520.545 6.129 50 5 KKBARN CC(C)OC(=O)c1c2ccc3ccc4cccnc4c3n2c(C(=O)c2ccc(F)cc2)c1C(=O)OC(C)C ZINC000015225660 553529281 /nfs/dbraw/zinc/52/92/81/553529281.db2.gz PLSGVDMWYMXFDD-UHFFFAOYSA-N 0 0 512.537 6.141 50 5 KKBARN CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@@H]12 ZINC000015746801 553536018 /nfs/dbraw/zinc/53/60/18/553536018.db2.gz BHONOTYTOSFBKK-QQNJPBSNSA-N 0 0 503.352 5.318 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN([C@H](c3nnc(-c4ccccc4)o3)c3ccc(Br)cc3)CC2)cc1 ZINC000015830610 553537146 /nfs/dbraw/zinc/53/71/46/553537146.db2.gz WHWZKAJVOBSZAP-QHCPKHFHSA-N 0 0 520.387 5.319 50 5 KKBARN COc1cc(NC(=O)COC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)c(C)cc1[N+](=O)[O-] ZINC000015910500 553540735 /nfs/dbraw/zinc/54/07/35/553540735.db2.gz QXAVKQXBINJRFN-UHFFFAOYSA-N 0 0 503.433 5.470 50 5 KKBARN Cc1ccc(-n2cc(-c3ccccc3)c3c2ncnc3N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1Cl ZINC000016712803 553575131 /nfs/dbraw/zinc/57/51/31/553575131.db2.gz KHXJHWINCFVULC-UHFFFAOYSA-N 0 0 525.012 6.284 50 5 KKBARN O=c1c2c3c(sc2n(Cc2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccc(Cl)c(Cl)c1)CCCC3 ZINC000020152604 553596608 /nfs/dbraw/zinc/59/66/08/553596608.db2.gz MAGUBBYPINYRRR-UHFFFAOYSA-N 0 0 502.379 5.356 50 5 KKBARN O=C(c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000020177547 553602652 /nfs/dbraw/zinc/60/26/52/553602652.db2.gz JIVFOPPKSOHUIQ-UHFFFAOYSA-N 0 0 525.653 5.264 50 5 KKBARN COc1ccc(-c2[nH]nc3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000020212838 553611744 /nfs/dbraw/zinc/61/17/44/553611744.db2.gz HZYYBICYPRIYFG-QHCPKHFHSA-N 0 0 505.328 5.506 50 5 KKBARN O=C1c2n[nH]c(-c3ccc(Br)cc3)c2[C@H](c2ccccc2[N+](=O)[O-])N1c1ccc(Cl)cc1 ZINC000020212817 553611775 /nfs/dbraw/zinc/61/17/75/553611775.db2.gz SNTLLKRGRSDPBQ-QFIPXVFZSA-N 0 0 509.747 6.151 50 5 KKBARN O=C(c1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019938754 553637728 /nfs/dbraw/zinc/63/77/28/553637728.db2.gz OKEHREAZWHPMIS-UHFFFAOYSA-N 0 0 512.009 6.391 50 5 KKBARN CC1(C)CCc2c(c3c(nc2N2CCOCC2)sc2c3ncnc2SCc2ccc([N+](=O)[O-])cc2)C1 ZINC000020358156 553642579 /nfs/dbraw/zinc/64/25/79/553642579.db2.gz BGHAFARUGNXUAD-UHFFFAOYSA-N 0 0 521.668 5.792 50 5 KKBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 ZINC000020028147 553663780 /nfs/dbraw/zinc/66/37/80/553663780.db2.gz KMBOOPQFBPLJSE-UHFFFAOYSA-N 0 0 513.510 5.015 50 5 KKBARN CCn1cc([C@@H]2CC(c3ccc(I)cc3)=NN2c2ccc([N+](=O)[O-])cc2)c(C)n1 ZINC000020602369 553677612 /nfs/dbraw/zinc/67/76/12/553677612.db2.gz LJSBXHZYSFGTPC-NRFANRHFSA-N 0 0 501.328 5.080 50 5 KKBARN Cc1cccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)CC(C)C)CC4)n3c2)c1 ZINC000085410200 553680327 /nfs/dbraw/zinc/68/03/27/553680327.db2.gz CRDFKLVHSPAROV-UHFFFAOYSA-N 0 0 511.626 5.575 50 5 KKBARN CCCCn1c(=O)c2sc(=S)n(-c3ccccc3OC)c2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000020102214 553687337 /nfs/dbraw/zinc/68/73/37/553687337.db2.gz VIUJFHVPUUVGIP-UHFFFAOYSA-N 0 0 514.654 5.987 50 5 KKBARN Cc1cc(C)cc(N(CCC(=O)OCc2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccc3ccccc3c2)c1 ZINC000089585283 553693994 /nfs/dbraw/zinc/69/39/94/553693994.db2.gz UEYYVLGJORJWHE-UHFFFAOYSA-N 0 0 518.591 5.694 50 5 KKBARN O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000089840997 553694456 /nfs/dbraw/zinc/69/44/56/553694456.db2.gz GRWZGWSHUXXAMV-UHFFFAOYSA-N 0 0 522.030 5.087 50 5 KKBARN CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CNc3ccc(N4C(=O)CCC4=O)cc3[N+](=O)[O-])CCC[C@]21C ZINC000020740662 553694857 /nfs/dbraw/zinc/69/48/57/553694857.db2.gz CCWRBESCEBMFRT-JJZPZGAKSA-N 0 0 503.643 6.494 50 5 biogenic KKBARN CC(=O)Oc1cc2ccccc2cc1C1=NN(C(C)=O)[C@@H](c2ccccc2Oc2ccccc2[N+](=O)[O-])O1 ZINC000021091717 553706482 /nfs/dbraw/zinc/70/64/82/553706482.db2.gz FIJRZFGMLUMQEA-MUUNZHRXSA-N 0 0 511.490 5.705 50 5 KKBARN CCCCN(CCCC)S(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)N(CCCC)CCCC)cc1[N+](=O)[O-])C2=O ZINC000095742914 553712712 /nfs/dbraw/zinc/71/27/12/553712712.db2.gz SJKBROYEXSPJRP-UHFFFAOYSA-N 0 0 652.792 5.896 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1[N+](=O)[O-])NCCc1ccccn1 ZINC000096276891 553733838 /nfs/dbraw/zinc/73/38/38/553733838.db2.gz SBROPXSXVUNHTI-HHHXNRCGSA-N 0 0 504.590 5.874 50 5 KKBARN C[C@@H](c1ccccc1)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)COc1ccc(Cl)cc1 ZINC000096277454 553734333 /nfs/dbraw/zinc/73/43/33/553734333.db2.gz HYCIWHMBJUZKRA-SFHVURJKSA-N 0 0 506.946 5.510 50 5 KKBARN CCC(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000096288042 553739219 /nfs/dbraw/zinc/73/92/19/553739219.db2.gz LXPDLKWILINKEB-UHFFFAOYSA-N 0 0 503.990 5.284 50 5 KKBARN Cc1ccc(C)c(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)CC(C)C)CC4)n3c2)c1 ZINC000096291273 553745042 /nfs/dbraw/zinc/74/50/42/553745042.db2.gz XQUWOFBZQBYWNG-UHFFFAOYSA-N 0 0 525.653 5.884 50 5 KKBARN Cc1ccc(C)c(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)C5CCC5)CC4)n3c2)c1 ZINC000096293680 553747064 /nfs/dbraw/zinc/74/70/64/553747064.db2.gz RUVJRVFUIPLRAJ-UHFFFAOYSA-N 0 0 523.637 5.638 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1 ZINC000097944190 553768682 /nfs/dbraw/zinc/76/86/82/553768682.db2.gz JXFRRJKEUHZQPA-LFIBNONCSA-N 0 0 535.148 5.122 50 5 KKBARN Cc1cccc2c(C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc(-c3ccc(Br)cc3)nc12 ZINC000097948709 553795999 /nfs/dbraw/zinc/79/59/99/553795999.db2.gz PDCRXVGLHPPJCX-UHFFFAOYSA-N 0 0 597.421 7.713 50 5 KKBARN COC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 ZINC000097948721 553796036 /nfs/dbraw/zinc/79/60/36/553796036.db2.gz ADWIIYKKEIXAPN-UHFFFAOYSA-N 0 0 599.090 5.375 50 5 KKBARN CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCn2nc(C)c([N+](=O)[O-])c2C)cc1 ZINC000097948722 553796047 /nfs/dbraw/zinc/79/60/47/553796047.db2.gz ORDYVULANLLFIU-XMMPIXPASA-N 0 0 599.113 5.272 50 5 KKBARN CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1cccc(COc2ccccc2Br)c1 ZINC000097948773 553796516 /nfs/dbraw/zinc/79/65/16/553796516.db2.gz JDEYERFZYNCREM-UHFFFAOYSA-N 0 0 602.898 6.599 50 5 KKBARN COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc(Br)cc5)cc([N+](=O)[O-])c4)c(Cl)c3N2)cc1 ZINC000097949205 553800397 /nfs/dbraw/zinc/80/03/97/553800397.db2.gz BETFYNBAUVZZSY-VXKWHMMOSA-N 0 0 666.838 7.921 50 5 KKBARN CCc1nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)c2ccccc2n3CC)c(=O)n1C1CCCCC1 ZINC000097951041 553806827 /nfs/dbraw/zinc/80/68/27/553806827.db2.gz WQDCOFGJQMWCHF-UHFFFAOYSA-N 0 0 540.671 7.479 50 5 KKBARN CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@]2(C=CC(c3ccc(CC)cc3)=NN2c2ccccc2)S1 ZINC000097951133 553807219 /nfs/dbraw/zinc/80/72/19/553807219.db2.gz AOGVUHMMTPUBGQ-MUUNZHRXSA-N 0 0 527.606 5.722 50 5 KKBARN Cc1cc(C)c(NC(=O)CCCOC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000025390535 553807254 /nfs/dbraw/zinc/80/72/54/553807254.db2.gz KKUCVIRHPHSALZ-UHFFFAOYSA-N 0 0 508.958 5.980 50 5 KKBARN CCn1c2ccccc2c2cc(-n3c4nc5ccccc5nc4c4c3nc(C)n(CCc3ccccc3)c4=O)ccc21 ZINC000097951223 553807804 /nfs/dbraw/zinc/80/78/04/553807804.db2.gz DFYXQCMLYKHBOA-UHFFFAOYSA-N 0 0 548.650 6.963 50 5 KKBARN O=C(OCc1nnc(-c2ccccc2)o1)c1c2ccccc2nc2c1CCC/C2=C\c1cccc([N+](=O)[O-])c1 ZINC000025396536 553808142 /nfs/dbraw/zinc/80/81/42/553808142.db2.gz SVIITUVOBZKRKZ-LTGZKZEYSA-N 0 0 518.529 6.427 50 5 KKBARN CC(C)Cc1nc2sc3c(ncn4c(SCc5ccc(Cl)c(Cl)c5)nnc34)c2c2c1CCCC2 ZINC000097951453 553809082 /nfs/dbraw/zinc/80/90/82/553809082.db2.gz IIFNWWBBEYTYLT-UHFFFAOYSA-N 0 0 528.534 7.564 50 5 KKBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025576894 553810607 /nfs/dbraw/zinc/81/06/07/553810607.db2.gz VSORIHJBWAZUSX-XNMGPUDCSA-N 0 0 514.379 6.927 50 5 KKBARN Cc1ccccc1NC(=O)CSc1nnc2c3sc4nc(-c5ccccc5)c5c(c4c3ncn12)CCC5 ZINC000097952647 553817392 /nfs/dbraw/zinc/81/73/92/553817392.db2.gz BDJHUNNZHMKESX-UHFFFAOYSA-N 0 0 522.659 6.082 50 5 KKBARN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4cc(Cl)ccc4Cl)o3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000097954071 553821331 /nfs/dbraw/zinc/82/13/31/553821331.db2.gz UZEJOLNVKPMBNZ-DSNGMDLFSA-N 0 0 550.354 6.213 50 5 KKBARN CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000097954450 553823186 /nfs/dbraw/zinc/82/31/86/553823186.db2.gz JUHLQQJCOCXAQM-VJGNERBWSA-N 0 0 531.565 5.224 50 5 KKBARN O=C(Oc1cn(CCC2=CCCCC2)c2nc(-c3ccc(F)cc3)n3c4ccccc4nc3c12)c1ccc(F)cc1 ZINC000097954887 553826431 /nfs/dbraw/zinc/82/64/31/553826431.db2.gz YBIWCEWMYAIDCS-UHFFFAOYSA-N 0 0 548.593 7.892 50 5 KKBARN CCOC(=O)c1c(C=O)oc2c1c(Br)c(OC(=O)c1ccc([N+](=O)[O-])cc1Cl)cc2C ZINC000027496064 553826442 /nfs/dbraw/zinc/82/64/42/553826442.db2.gz XZFWHZCBSWFQNI-UHFFFAOYSA-N 0 0 510.680 5.274 50 5 KKBARN COc1ccc(Cl)cc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cc(Cl)ccc1OC ZINC000027521982 553828414 /nfs/dbraw/zinc/82/84/14/553828414.db2.gz PLLZVXIFMURDFF-JAIQZWGSSA-N 0 0 516.337 5.328 50 5 KKBARN COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(Cl)ccc1C ZINC000027522124 553828418 /nfs/dbraw/zinc/82/84/18/553828418.db2.gz ROKUOGZHJQJVHH-NHDPSOOVSA-N 0 0 500.338 5.628 50 5 KKBARN Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cccc(Cl)c2)c(Br)c1 ZINC000027522020 553828440 /nfs/dbraw/zinc/82/84/40/553828440.db2.gz DXQDIDPEKDNARD-MTJSOVHGSA-N 0 0 514.763 5.729 50 5 KKBARN CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Br)cc2)cc1 ZINC000027522222 553828773 /nfs/dbraw/zinc/82/87/73/553828773.db2.gz CAFKCLMDKLXQIR-KQWNVCNZSA-N 0 0 522.399 6.064 50 5 KKBARN COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(C)c(Cl)c2)c(Cl)c1 ZINC000027527329 553829970 /nfs/dbraw/zinc/82/99/70/553829970.db2.gz KCLRZCVLPHVIIG-JJFYIABZSA-N 0 0 500.338 5.628 50 5 KKBARN CCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000027530957 553832053 /nfs/dbraw/zinc/83/20/53/553832053.db2.gz LCKRQINDTVLKQM-UHFFFAOYSA-N 0 0 508.936 5.002 50 5 KKBARN O=[N+]([O-])c1cc(Nc2nc(-c3ccccc3Cl)nc3ccccc32)cc(Sc2ccc(F)cc2)c1 ZINC000027534155 553832597 /nfs/dbraw/zinc/83/25/97/553832597.db2.gz NLLDOUVGORWJTH-UHFFFAOYSA-N 0 0 502.958 7.892 50 5 KKBARN CCOc1ccc(NC(=O)c2ccccc2Nc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000027548660 553833605 /nfs/dbraw/zinc/83/36/05/553833605.db2.gz RSMXOACLHBVZNS-UHFFFAOYSA-N 0 0 509.462 5.283 50 5 KKBARN Cc1ccc(-c2nn(-c3cc(N4CCN(C(=O)c5ccccc5Cl)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1 ZINC000029491167 553844902 /nfs/dbraw/zinc/84/49/02/553844902.db2.gz DCMOZVFPBZWNRZ-UHFFFAOYSA-N 0 0 580.044 5.885 50 5 KKBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(-c5ccc(Cl)cc5)c5ccccc5c4=O)c3)CC2)cc1 ZINC000029492118 553845459 /nfs/dbraw/zinc/84/54/59/553845459.db2.gz ZGHZOWMTZDNPQO-UHFFFAOYSA-N 0 0 580.044 5.885 50 5 KKBARN Cc1ccc(-c2nn(-c3cc(N4CCN(C(=O)c5ccccc5)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1 ZINC000029492457 553845679 /nfs/dbraw/zinc/84/56/79/553845679.db2.gz VIXGULSCXVJYNN-UHFFFAOYSA-N 0 0 545.599 5.232 50 5 KKBARN Cc1ccc(-c2nn(-c3cc(N4CCN(C(=O)c5ccccc5F)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1 ZINC000029492460 553845689 /nfs/dbraw/zinc/84/56/89/553845689.db2.gz YFTAQYTXDKKUCC-UHFFFAOYSA-N 0 0 563.589 5.371 50 5 KKBARN CCCCOc1ccc(C(=O)NN2C(=O)c3cc(I)ccc3N[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000097959393 553863262 /nfs/dbraw/zinc/86/32/62/553863262.db2.gz QEVYVLFIEKOURK-HSZRJFAPSA-N 0 0 620.831 5.943 50 5 KKBARN O=c1oc2ccc3ccccc3c2cc1-c1cnc(N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)s1 ZINC000097965229 553903985 /nfs/dbraw/zinc/90/39/85/553903985.db2.gz SQWUQFQPOISLGK-DWYSCZOXSA-N 0 0 565.698 8.871 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000097965416 553904499 /nfs/dbraw/zinc/90/44/99/553904499.db2.gz NJJSGDDOHKJLKD-RWTNITNYSA-N 0 0 584.437 5.273 50 5 KKBARN O=[N+]([O-])c1cccc(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCCCC5)cc4)cs3)[C@@H](c3ccc(F)cc3)C2)c1 ZINC000097966074 553907071 /nfs/dbraw/zinc/90/70/71/553907071.db2.gz AWSXJYQYMKLULM-MUUNZHRXSA-N 0 0 591.690 6.388 50 5 KKBARN O=C1S/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000033347972 553922218 /nfs/dbraw/zinc/92/22/18/553922218.db2.gz ZANHSTYOGXWCOI-CFRMEGHHSA-N 0 0 503.967 6.488 50 5 KKBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1 ZINC000033353840 553927242 /nfs/dbraw/zinc/92/72/42/553927242.db2.gz CSXHCGJWBFCUPP-KBJASICCSA-N 0 0 538.714 5.431 50 5 KKBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1 ZINC000033353836 553927248 /nfs/dbraw/zinc/92/72/48/553927248.db2.gz CSXHCGJWBFCUPP-OBDPMMFOSA-N 0 0 538.714 5.431 50 5 KKBARN C[C@@H]1CCCCN1c1ccc(C(F)(F)F)cc1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000033354421 553929684 /nfs/dbraw/zinc/92/96/84/553929684.db2.gz XKNBPADBCYBFAX-MRXNPFEDSA-N 0 0 558.523 6.866 50 5 KKBARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1 ZINC000033355242 553933668 /nfs/dbraw/zinc/93/36/68/553933668.db2.gz WUEFIHAZPHIVLM-LJAQVGFWSA-N 0 0 598.482 6.896 50 5 KKBARN COc1ccc2cc(C3=NN(C(C)=O)[C@H](c4c5c(cc([N+](=O)[O-])c4OC(C)=O)oc4c5CCCC4)O3)ccc2c1 ZINC000033355834 553937260 /nfs/dbraw/zinc/93/72/60/553937260.db2.gz PMWZYUXQHHTVNC-LJAQVGFWSA-N 0 0 543.532 5.546 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)COc4ccccc4)n3-c3ccc([N+](=O)[O-])cc3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000033356669 553943468 /nfs/dbraw/zinc/94/34/68/553943468.db2.gz WOUPRLITGIBUSB-YTTGMZPUSA-N 0 0 691.770 5.658 50 5 KKBARN O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cn2c(=O)c3cc4c(cc3nc2SCc2cccc([N+](=O)[O-])c2)OCO4)cc1 ZINC000033357893 553951720 /nfs/dbraw/zinc/95/17/20/553951720.db2.gz XBXHNNRLFMUJLT-UHFFFAOYSA-N 0 0 624.631 5.033 50 5 KKBARN O=C(c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000033358211 553953607 /nfs/dbraw/zinc/95/36/07/553953607.db2.gz BFEBECVOZKYAMR-LJAQVGFWSA-N 0 0 562.066 7.086 50 5 KKBARN CCOC(=O)CSc1ccc(C(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-] ZINC000033358216 553953678 /nfs/dbraw/zinc/95/36/78/553953678.db2.gz ALTVYPXWGGJCBP-MHZLTWQESA-N 0 0 554.068 5.451 50 5 KKBARN O=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000033358219 553953929 /nfs/dbraw/zinc/95/39/29/553953929.db2.gz LKMUWKUCNNWNBB-LJAQVGFWSA-N 0 0 610.519 6.282 50 5 KKBARN O=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000033358220 553953998 /nfs/dbraw/zinc/95/39/98/553953998.db2.gz LKMUWKUCNNWNBB-GDLZYMKVSA-N 0 0 610.519 6.282 50 5 KKBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1cc(C(C)C)c(OC)cc1C ZINC000033358532 553956573 /nfs/dbraw/zinc/95/65/73/553956573.db2.gz IIMUULIKKWKENV-ZGGSADGGSA-N 0 0 677.779 6.853 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 ZINC000033358593 553956759 /nfs/dbraw/zinc/95/67/59/553956759.db2.gz AOULBZNGHCVXIG-GMAHTHKFSA-N 0 0 671.257 8.566 50 5 KKBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 ZINC000097971190 553961339 /nfs/dbraw/zinc/96/13/39/553961339.db2.gz POAIZWYNQTWSIP-WOKMFYHXSA-N 0 0 551.386 7.247 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@H]2[C@@H]1c1ccc(Br)cc1 ZINC000097971198 553961351 /nfs/dbraw/zinc/96/13/51/553961351.db2.gz ZOESZJOOIKSZAE-UITCBPOKSA-N 0 0 680.397 7.393 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097971277 553961969 /nfs/dbraw/zinc/96/19/69/553961969.db2.gz CSEVLRDDKRAYBV-MCIGQYRZSA-N 0 0 612.599 5.685 50 5 KKBARN O=c1oc2ccc(Br)cc2cc1-c1cnc(N2N=C3/C(=C\c4ccc([N+](=O)[O-])cc4)CCC[C@H]3[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000097971250 553962063 /nfs/dbraw/zinc/96/20/63/553962063.db2.gz IXVSSQSPYOQCNA-BPEUCOAUSA-N 0 0 684.528 8.296 50 5 KKBARN COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000033562400 553962590 /nfs/dbraw/zinc/96/25/90/553962590.db2.gz LCGRNZVPCDOHND-PGMHBOJBSA-N 0 0 510.546 6.394 50 5 KKBARN O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000097980172 553986218 /nfs/dbraw/zinc/98/62/18/553986218.db2.gz ZROFMDBZHNTQJE-AGOSLVPCSA-N 0 0 575.496 7.939 50 5 KKBARN Cc1sc2[nH]c(C(Cl)=Cc3ccc(Sc4ccc(C)cc4)c([N+](=O)[O-])c3)nc(=O)c2c1-c1ccccc1 ZINC000097981643 553996012 /nfs/dbraw/zinc/99/60/12/553996012.db2.gz KJKKSOOZHWOZJS-STZFKDTASA-N 0 0 546.073 8.477 50 5 KKBARN COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000034718946 553996213 /nfs/dbraw/zinc/99/62/13/553996213.db2.gz VZHMZZKTCMYZDK-NHDPSOOVSA-N 0 0 513.453 5.185 50 5 KKBARN Cc1ccc(C(=O)N2CCc3nc(N4CCC(C)CC4)nc(Oc4cccc(F)c4)c3C2)cc1[N+](=O)[O-] ZINC000034759632 554000995 /nfs/dbraw/zinc/00/09/95/554000995.db2.gz JJXHTPOUEBRNSN-UHFFFAOYSA-N 0 0 505.550 5.059 50 5 KKBARN Cc1ccc([C@]2(C)CC(C)(C)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3cc(C(c4ccccc4)(c4ccccc4)c4ccccc4)ccc32)cc1 ZINC000097983131 554007745 /nfs/dbraw/zinc/00/77/45/554007745.db2.gz AVSLOOWDONEKLE-SJARJILFSA-N 0 0 656.826 10.421 50 5 KKBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(CCCN1C(=O)c2cccc3cccc(c32)C1=O)c1cccc(F)c1 ZINC000097983236 554008221 /nfs/dbraw/zinc/00/82/21/554008221.db2.gz MLBJVDAPLWWKCB-UHFFFAOYSA-N 0 0 531.927 5.874 50 5 KKBARN O=C(Nc1ccc(C(OC(=O)c2cccc([N+](=O)[O-])c2)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(Cl)cc1Cl ZINC000097983242 554008227 /nfs/dbraw/zinc/00/82/27/554008227.db2.gz OTTLOZNJHIVFBZ-UHFFFAOYSA-N 0 0 581.252 7.331 50 5 KKBARN CCN(CC)[P@]1(=Nc2ccc([N+](=O)[O-])cc2Br)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C ZINC000097983291 554008479 /nfs/dbraw/zinc/00/84/79/554008479.db2.gz UDDFEXBSNDRSEN-ICXUVVTQSA-N 0 0 545.422 6.932 50 5 KKBARN Cc1ccc([P@](=Nc2ccc([N+](=O)[O-])cc2)(Oc2ccc(Br)cc2Br)C(C)(C)C)o1 ZINC000097983385 554009086 /nfs/dbraw/zinc/00/90/86/554009086.db2.gz IINRVTZVFDJSCU-PMERELPUSA-N 0 0 556.191 7.972 50 5 KKBARN O=[N+]([O-])c1ccc(N=P(OC23CC4CC(CC(C4)C2)C3)(OC23CC4CC(CC(C4)C2)C3)OC23CC4CC(CC(C4)C2)C3)cc1 ZINC000097983899 554012839 /nfs/dbraw/zinc/01/28/39/554012839.db2.gz SOBHDGQCQTVWQJ-UHFFFAOYSA-N 0 0 620.771 10.129 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1/C=NN(c2ccccc2)[P@@]1(=Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000097983986 554013483 /nfs/dbraw/zinc/01/34/83/554013483.db2.gz VHNYZBLSCUXPBW-VYWGKUPRSA-N 0 0 612.468 8.576 50 5 KKBARN CCn1c2ccccc2c2cc([P@@](=Nc3ccc([N+](=O)[O-])cc3)(Oc3cccc(Br)c3)C(C)(C)C)ccc21 ZINC000097984156 554014662 /nfs/dbraw/zinc/01/46/62/554014662.db2.gz OJRGVPFZNJEIKB-KXQOOQHDSA-N 0 0 590.458 9.436 50 5 KKBARN CCN(CC)c1ccc2c(c1)OC(=O)N(c1ccc(Cl)c(Cl)c1)[P@]2(=Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000097984304 554015465 /nfs/dbraw/zinc/01/54/65/554015465.db2.gz NHAABTVOWUJGDQ-RRHRGVEJSA-N 0 0 604.431 7.087 50 5 KKBARN O=C1Oc2c3c4c(cc2[P@](=Nc2ccccc2[N+](=O)[O-])(N2CCOCC2)N1c1ccc(Cl)c(Cl)c1)CCCN4CCC3 ZINC000097984315 554015755 /nfs/dbraw/zinc/01/57/55/554015755.db2.gz RNBBLJHCYIJTKO-WBCKFURZSA-N 0 0 628.453 6.940 50 5 KKBARN CCN(CC)c1ccc2c(c1)OC(=O)N(c1ccc(Cl)c(Cl)c1)[P@@]2(=Nc1cc([N+](=O)[O-])ccc1C)N1CCOCC1 ZINC000097984307 554015784 /nfs/dbraw/zinc/01/57/84/554015784.db2.gz UXTANUOUFOSRKN-RWYGWLOXSA-N 0 0 618.458 7.396 50 5 KKBARN CCn1c2ccccc2c2cc([P@@](=Nc3cc([N+](=O)[O-])ccc3Br)(Oc3ccccc3)C(C)(C)C)ccc21 ZINC000097984460 554016850 /nfs/dbraw/zinc/01/68/50/554016850.db2.gz AMTTXDBRMNFDCE-KXQOOQHDSA-N 0 0 590.458 9.436 50 5 KKBARN CN1c2ccccc2C(C)(C)/C1=C1/C=NN(c2ccccc2)[P@@]1(=Nc1ccc([N+](=O)[O-])cc1Br)N1CCCC1 ZINC000097984495 554017166 /nfs/dbraw/zinc/01/71/66/554017166.db2.gz ZNVZGNRSZZDDTI-MNJBBWKISA-N 0 0 605.477 8.261 50 5 KKBARN C[C@H]1N(C)c2cc3c(cc2C1(C)C)[P@](=Nc1cccc([N+](=O)[O-])c1)(N1CCOCC1)OC(c1ccco1)=N3 ZINC000097984746 554018257 /nfs/dbraw/zinc/01/82/57/554018257.db2.gz NTPKTTLMGLANLN-ITUROAMUSA-N 0 0 535.541 5.733 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)n1nc(NCc2ccc(Br)cc2)nc1NCc1ccc(Br)cc1 ZINC000097995261 554033271 /nfs/dbraw/zinc/03/32/71/554033271.db2.gz UJUOXDFBUVKRBX-UHFFFAOYSA-N 0 0 586.244 5.624 50 5 KKBARN O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Br ZINC000097997090 554039582 /nfs/dbraw/zinc/03/95/82/554039582.db2.gz PTVNJTJEOMNAQI-UHFFFAOYSA-N 0 0 683.260 7.954 50 5 KKBARN Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3nn4c(c3Br)N[C@H](c3cccs3)C[C@H]4C(F)(F)F)cc([N+](=O)[O-])c2)c1 ZINC000097999640 554044738 /nfs/dbraw/zinc/04/47/38/554044738.db2.gz LSUWMYCXWOUUCL-REWPJTCUSA-N 0 0 664.504 8.752 50 5 KKBARN CC(C)[C@H]1Cc2c(sc3c2c2nnc(SCC(=O)c4ccc(Br)cc4)n2c2nnc(SCC(=O)c4ccc(Br)cc4)n23)CO1 ZINC000097999684 554044998 /nfs/dbraw/zinc/04/49/98/554044998.db2.gz WDFMMXAPMJHZPK-HSZRJFAPSA-N 0 0 772.570 7.559 50 5 KKBARN CCn1c2ccccc2c2cc(-n3c4ncn(Cc5ccc6c(c5)OCO6)c(=O)c4c4nc5ccccc5nc43)ccc21 ZINC000098000197 554049315 /nfs/dbraw/zinc/04/93/15/554049315.db2.gz QYMPIYAJAXPWFU-UHFFFAOYSA-N 0 0 564.605 6.188 50 5 KKBARN O=C(Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Br ZINC000098000420 554050892 /nfs/dbraw/zinc/05/08/92/554050892.db2.gz KFGIZFQBAMFUGD-UHFFFAOYSA-N 0 0 672.361 8.211 50 5 KKBARN C[C@H]1CCCCN1c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000098003544 554055158 /nfs/dbraw/zinc/05/51/58/554055158.db2.gz CDJSBTOODNRWPY-INIZCTEOSA-N 0 0 567.486 8.056 50 5 KKBARN COc1ccc(OC)c(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2sc3c(c2C(=O)Nc2ccccc2)CCC3)c1 ZINC000098005231 554057777 /nfs/dbraw/zinc/05/77/77/554057777.db2.gz BBWHTDVFGHZINE-UHFFFAOYSA-N 0 0 592.073 6.915 50 5 KKBARN O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000098007361 554063586 /nfs/dbraw/zinc/06/35/86/554063586.db2.gz NUZAJOHAESZGAX-UHFFFAOYSA-N 0 0 577.669 5.468 50 5 KKBARN Cc1ccc(S(=O)(=O)N2CC3=Cc4cc(C56CC7CC(CC(C7)C5)C6)ccc4Oc4cc([N+](=O)[O-])cc2c43)cc1 ZINC000098007410 554064160 /nfs/dbraw/zinc/06/41/60/554064160.db2.gz PPJNFWABBFQEIU-UHFFFAOYSA-N 0 0 554.668 7.226 50 5 KKBARN Cc1cccc(CSc2nnc([C@@H](C)NC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000035704041 554064482 /nfs/dbraw/zinc/06/44/82/554064482.db2.gz UZNZRQFYMQTGAT-QGZVFWFLSA-N 0 0 518.555 5.175 50 5 KKBARN CCCN1C(=O)N[C@H](c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)C(C(=O)OCC(C)C)=C1C ZINC000035710442 554066002 /nfs/dbraw/zinc/06/60/02/554066002.db2.gz IPMXASIRZNDEHR-HSZRJFAPSA-N 0 0 528.993 5.450 50 5 KKBARN COc1ccc(-n2nc(-c3ccc(C)c(C)c3)cc2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000035725546 554068315 /nfs/dbraw/zinc/06/83/15/554068315.db2.gz UCNRJXYIOAILJN-UHFFFAOYSA-N 0 0 511.582 5.035 50 5 KKBARN O=C(CN(C[C@H]1CCCO1)C(=O)Nc1ccc([N+](=O)[O-])cc1)N(Cc1cccs1)Cc1ccc(F)cc1 ZINC000035775239 554073855 /nfs/dbraw/zinc/07/38/55/554073855.db2.gz VZUXONMXIIAURJ-HSZRJFAPSA-N 0 0 526.590 5.037 50 5 KKBARN CC(C)COc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)n1 ZINC000035777930 554074349 /nfs/dbraw/zinc/07/43/49/554074349.db2.gz WCDXUIUWMHLVJX-UHFFFAOYSA-N 0 0 509.925 5.922 50 5 KKBARN Cc1ccccc1-c1nc(OCC(C)C)nn1-c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000035806772 554075715 /nfs/dbraw/zinc/07/57/15/554075715.db2.gz IGOXLQWDPLBXGE-UHFFFAOYSA-N 0 0 505.962 6.091 50 5 KKBARN O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCc1ccccc1 ZINC000035872567 554087047 /nfs/dbraw/zinc/08/70/47/554087047.db2.gz MNMXLWDCOOWWDL-HHHXNRCGSA-N 0 0 507.565 6.575 50 5 KKBARN C[C@H](NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)c1ccccc1 ZINC000035872626 554087369 /nfs/dbraw/zinc/08/73/69/554087369.db2.gz NQNTYNXQXZRLQC-DWACAAAGSA-N 0 0 521.592 7.136 50 5 KKBARN O=C(C[C@@H](c1c[nH]c2ccccc21)c1cccc([N+](=O)[O-])c1)NCCC(c1ccccc1)c1ccccc1 ZINC000035892042 554090847 /nfs/dbraw/zinc/09/08/47/554090847.db2.gz XJVCSMDEXUHURI-GDLZYMKVSA-N 0 0 503.602 6.937 50 5 KKBARN CC[C@H](C)c1nc2sc3c(c2c(N2CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)CC2)n1)CCCCC3 ZINC000035892367 554091191 /nfs/dbraw/zinc/09/11/91/554091191.db2.gz PTPWAWAIYPVXJC-INIZCTEOSA-N 0 0 528.078 5.998 50 5 KKBARN CC[C@@H](C)c1nc2sc3c(c2c(N2CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)CC2)n1)CCCCC3 ZINC000035892366 554091259 /nfs/dbraw/zinc/09/12/59/554091259.db2.gz PTPWAWAIYPVXJC-MRXNPFEDSA-N 0 0 528.078 5.998 50 5 KKBARN CCCc1nc2sc3c(c2c(N2CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)CC2)n1)CCCCC3 ZINC000035892540 554091374 /nfs/dbraw/zinc/09/13/74/554091374.db2.gz QYWFIXBZRQFBPP-UHFFFAOYSA-N 0 0 514.051 5.437 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(Cc3ccccc3)nc3sc4c(c32)CCCCC4)CC1 ZINC000035892610 554091434 /nfs/dbraw/zinc/09/14/34/554091434.db2.gz HTAGDVJAJVVIDO-UHFFFAOYSA-N 0 0 527.650 5.422 50 5 KKBARN CCOCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000098015743 554101847 /nfs/dbraw/zinc/10/18/47/554101847.db2.gz ODEZTUFQCRBGGS-UHFFFAOYSA-N 0 0 541.486 5.529 50 5 KKBARN COCCCN(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000098017052 554105791 /nfs/dbraw/zinc/10/57/91/554105791.db2.gz SALCHIJEUFCKOZ-UHFFFAOYSA-N 0 0 534.009 5.157 50 5 KKBARN CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000098017398 554108027 /nfs/dbraw/zinc/10/80/27/554108027.db2.gz VUVKNIRXFDUCNI-UHFFFAOYSA-N 0 0 566.580 6.217 50 5 KKBARN COc1ccc(CCNC(=O)C[C@H](c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)c2ccc(F)cc2)cc1OC ZINC000098021295 554117837 /nfs/dbraw/zinc/11/78/37/554117837.db2.gz LHRYJTVUOIQUIS-NDEPHWFRSA-N 0 0 581.644 6.635 50 5 KKBARN C[C@@H](CCc1ccccc1)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000098021332 554118044 /nfs/dbraw/zinc/11/80/44/554118044.db2.gz 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/nfs/dbraw/zinc/13/61/72/554136172.db2.gz KPRDCUHDVNGEPH-UHFFFAOYSA-N 0 0 537.567 7.351 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc([C@@H]5CCCN(S(=O)(=O)c6ccc(Cl)cc6)C5)nc34)c21 ZINC000098046162 554136454 /nfs/dbraw/zinc/13/64/54/554136454.db2.gz IJZBKXXFQISSDQ-CYBMUJFWSA-N 0 0 567.018 5.436 50 5 KKBARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6cccc(Cl)c6)o5)nc34)c21 ZINC000098046175 554136462 /nfs/dbraw/zinc/13/64/62/554136462.db2.gz BHLNIQWSBMXUTD-UHFFFAOYSA-N 0 0 515.904 6.707 50 5 KKBARN Cc1c(-c2cc(C(F)(F)F)nc3sc4c(ncn5nc([C@H](C)n6cc(Cl)cn6)nc45)c32)cnn1C ZINC000098046235 554137038 /nfs/dbraw/zinc/13/70/38/554137038.db2.gz LBLQFLDIPNDDJG-JTQLQIEISA-N 0 0 517.928 5.074 50 5 KKBARN COc1ccc(Br)cc1[C@H]1[C@@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000098049936 554170416 /nfs/dbraw/zinc/17/04/16/554170416.db2.gz OLCXXRUAXCGCML-LEWJYISDSA-N 0 0 591.201 5.425 50 5 KKBARN COc1ccc(Br)cc1[C@H]1[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000098049934 554170469 /nfs/dbraw/zinc/17/04/69/554170469.db2.gz OLCXXRUAXCGCML-SFTDATJTSA-N 0 0 591.201 5.425 50 5 KKBARN COc1ccc(Br)cc1[C@H]1[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cccc(Cl)c1C ZINC000098049994 554171021 /nfs/dbraw/zinc/17/10/21/554171021.db2.gz KNZABRBTVXEQDG-FCHUYYIVSA-N 0 0 570.783 5.080 50 5 KKBARN COc1ccc(Br)cc1[C@@H]1[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1ccc(Cl)cc1C ZINC000098050075 554171676 /nfs/dbraw/zinc/17/16/76/554171676.db2.gz FRHOXTYGBAFIBA-YADHBBJMSA-N 0 0 570.783 5.080 50 5 KKBARN CCCCOc1ccc([C@H]2[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000098050056 554171766 /nfs/dbraw/zinc/17/17/66/554171766.db2.gz HUVNXLBAVAQCIH-ZEQRLZLVSA-N 0 0 564.392 5.289 50 5 KKBARN COc1ccc(CCNC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3C)c3nc4ccccc4n32)cc1OC ZINC000098050134 554172288 /nfs/dbraw/zinc/17/22/88/554172288.db2.gz CJEHLKIPASHACL-UHFFFAOYSA-N 0 0 601.779 6.394 50 5 KKBARN O=C(Nc1ccc(Cc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100009806 554180586 /nfs/dbraw/zinc/18/05/86/554180586.db2.gz GVFZQOYIGZIQEZ-UHFFFAOYSA-N 0 0 586.473 5.415 50 5 KKBARN CCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc21 ZINC000100022247 554182264 /nfs/dbraw/zinc/18/22/64/554182264.db2.gz FIOVTUPMCYRACU-RCCKNPSSSA-N 0 0 531.366 5.354 50 5 KKBARN O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1 ZINC000100023728 554183032 /nfs/dbraw/zinc/18/30/32/554183032.db2.gz FKCHOPIVTJJRHB-KGVSQERTSA-N 0 0 529.721 5.722 50 5 KKBARN O=C(C[C@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)[C@H](Nc1ccccc1[N+](=O)[O-])c1ccccc1)c1ccccc1 ZINC000100053307 554195358 /nfs/dbraw/zinc/19/53/58/554195358.db2.gz QFFRUDKBZNZJIJ-KVFIQDKASA-N 0 0 554.646 8.304 50 5 KKBARN COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)c(C(C)=O)c4C)c(C(C)=O)c3C ZINC000100056800 554196729 /nfs/dbraw/zinc/19/67/29/554196729.db2.gz ZKDRGOFZDLLULA-UHFFFAOYSA-N 0 0 622.722 6.720 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000100065876 554199799 /nfs/dbraw/zinc/19/97/99/554199799.db2.gz WFSDLAAQYYIEPM-JGTYQCAFSA-N 0 0 584.437 5.273 50 5 KKBARN COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)c(C(C)=O)c4C)c(C(C)=O)c3C ZINC000100070389 554200958 /nfs/dbraw/zinc/20/09/58/554200958.db2.gz WXWXBRLXGKBFSX-UHFFFAOYSA-N 0 0 622.722 6.720 50 5 KKBARN COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc([N+](=O)[O-])cc4Cl)c(Cl)c3n2)cc1OC ZINC000100086417 554209083 /nfs/dbraw/zinc/20/90/83/554209083.db2.gz OWFJXNIQUCWDMZ-UHFFFAOYSA-N 0 0 556.284 5.900 50 5 KKBARN C[C@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000100104669 554220266 /nfs/dbraw/zinc/22/02/66/554220266.db2.gz KNBAWKPIEGKLSS-SFHVURJKSA-N 0 0 545.459 5.041 50 5 KKBARN CCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)c(Cl)c2)cc1[N+](=O)[O-] ZINC000100142912 554229143 /nfs/dbraw/zinc/22/91/43/554229143.db2.gz BMKCEHQXEGQFEU-UHFFFAOYSA-N 0 0 529.424 5.875 50 5 KKBARN Cc1ccc(N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H]2C[C@@H](C)N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3ccc(C)cc32)cc1 ZINC000100152311 554232033 /nfs/dbraw/zinc/23/20/33/554232033.db2.gz CWDBVXKWBFGBHL-AUROJBMCSA-N 0 0 616.674 7.746 50 5 KKBARN O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000100167442 554237393 /nfs/dbraw/zinc/23/73/93/554237393.db2.gz XZQUJNDZVQFEIW-UHFFFAOYSA-N 0 0 592.908 6.783 50 5 KKBARN COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)C45CC6CC(CC(C6)C4)C5)c3)CC2)cc1OC ZINC000100167825 554237651 /nfs/dbraw/zinc/23/76/51/554237651.db2.gz VMTLPYHAJNLHCZ-PWHYTNLZSA-N 0 0 584.739 5.140 50 5 KKBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1NC1C2CC3CC(C2)CC1C3 ZINC000100167832 554237695 /nfs/dbraw/zinc/23/76/95/554237695.db2.gz NSJGBXYQKIGHIU-UHFFFAOYSA-N 0 0 575.529 5.105 50 5 KKBARN O=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1 ZINC000100168139 554238003 /nfs/dbraw/zinc/23/80/03/554238003.db2.gz LSHILVXKRVNKSO-UHFFFAOYSA-N 0 0 539.474 5.556 50 5 KKBARN CC(C)(C)CC(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037384743 554238744 /nfs/dbraw/zinc/23/87/44/554238744.db2.gz WKKXALIDHCKOIX-UHFFFAOYSA-N 0 0 511.626 5.657 50 5 KKBARN CC[C@@H](C)NC(=O)c1ccc(CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccc(C)cc2)cc1 ZINC000037397821 554240021 /nfs/dbraw/zinc/24/00/21/554240021.db2.gz HENMANGHBMCUKC-LJQANCHMSA-N 0 0 501.612 5.972 50 5 KKBARN CCn1c(SCc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000037397695 554240032 /nfs/dbraw/zinc/24/00/32/554240032.db2.gz AJNKXDAFNGKSOG-UHFFFAOYSA-N 0 0 503.540 5.147 50 5 KKBARN CC[C@@H](C)NC(=O)c1ccc(CSc2nnc(-c3ccccc3[N+](=O)[O-])n2-c2ccc(C)cc2)cc1 ZINC000037398702 554240874 /nfs/dbraw/zinc/24/08/74/554240874.db2.gz VYIBMNXKDNEKAK-LJQANCHMSA-N 0 0 501.612 5.972 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3c4ccccc4cc4ccccc43)c(=O)n2[C@@H]1c1ccccc1OC ZINC000100185873 554242722 /nfs/dbraw/zinc/24/27/22/554242722.db2.gz KLYMVVZVIGMDOK-PQRKSKNISA-N 0 0 534.637 5.113 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3c4ccccc4cc4ccccc43)c(=O)n2[C@H]1c1ccccc1OC ZINC000100185876 554242987 /nfs/dbraw/zinc/24/29/87/554242987.db2.gz KLYMVVZVIGMDOK-NNAGEYCMSA-N 0 0 534.637 5.113 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000100190007 554244344 /nfs/dbraw/zinc/24/43/44/554244344.db2.gz HRKYLISZDIZMMX-MFCBUNOESA-N 0 0 592.073 5.743 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000100189949 554244381 /nfs/dbraw/zinc/24/43/81/554244381.db2.gz KSJSHCABMFLGNC-BIWBSIMWSA-N 0 0 557.628 5.090 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000100190021 554244401 /nfs/dbraw/zinc/24/44/01/554244401.db2.gz 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O=c1cc(CSc2nc3cc([N+](=O)[O-])ccc3n2-c2cccc(C(F)(F)F)c2)c2c(ccc3ccccc32)o1 ZINC000051103428 554329113 /nfs/dbraw/zinc/32/91/13/554329113.db2.gz SXFBCEOHDQSSHO-UHFFFAOYSA-N 0 0 547.514 7.504 50 5 KKBARN O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c([N+](=O)[O-])c1 ZINC000100375147 554359316 /nfs/dbraw/zinc/35/93/16/554359316.db2.gz RLNRGTFOXXXOBC-UHFFFAOYSA-N 0 0 593.533 5.111 50 5 KKBARN O=C(COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc21)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000100397006 554370819 /nfs/dbraw/zinc/37/08/19/554370819.db2.gz PUNJFFDQABDDKC-UHFFFAOYSA-N 0 0 583.394 7.405 50 5 KKBARN Cc1ccc(Cl)c2c(C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc(-c3ccccc3)nc12 ZINC000100397877 554371747 /nfs/dbraw/zinc/37/17/47/554371747.db2.gz XHQHBHFKIJBBGU-UHFFFAOYSA-N 0 0 552.970 7.604 50 5 KKBARN O=C1[C@H]2[C@@H](C(=O)N1c1cc([N+](=O)[O-])ccc1Cl)C1(Br)c3ccccc3C2(Br)c2ccccc21 ZINC000100405118 554373189 /nfs/dbraw/zinc/37/31/89/554373189.db2.gz IYHGFQULPWJHDO-TUUBTQOTSA-N 0 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CCOc1cc(C(=O)Oc2c(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)nn2-c2ccccc2)cc(OCC)c1OCC ZINC000100824140 554481766 /nfs/dbraw/zinc/48/17/66/554481766.db2.gz BCKRTQMWCHDETR-UHFFFAOYSA-N 0 0 595.630 5.337 50 5 KKBARN CC(=O)N1N=C(c2cccc(NC(=O)c3ccccc3Cl)c2)O[C@H]1c1c2ccccc2cc2ccccc21 ZINC000064819795 554517775 /nfs/dbraw/zinc/51/77/75/554517775.db2.gz KEFFQKSRIZRZSW-HKBQPEDESA-N 0 0 519.988 7.138 50 5 KKBARN Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c([N+](=O)[O-])c1 ZINC000100947417 554535813 /nfs/dbraw/zinc/53/58/13/554535813.db2.gz VTKILNNXQMIYPK-PMERELPUSA-N 0 0 561.598 5.426 50 5 KKBARN O=C(Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101006942 554554543 /nfs/dbraw/zinc/55/45/43/554554543.db2.gz ANFSMRLUCISXRA-HXUWFJFHSA-N 0 0 525.327 5.941 50 5 KKBARN O=[N+]([O-])c1ccc(-c2ccc([C@@H]3Nc4ccccc4-c4nnc(SCc5ccccc5Cl)nc4O3)o2)cc1 ZINC000101007773 554555687 /nfs/dbraw/zinc/55/56/87/554555687.db2.gz KQOJMORFPWQYHB-RUZDIDTESA-N 0 0 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COGDKXHRLMQHPW-HSZRJFAPSA-N 0 0 556.210 7.146 50 5 KKBARN O=C(Oc1c(Br)cc(C(=S)N2CCCCC2)cc1Br)c1ccc([N+](=O)[O-])cc1 ZINC000101056450 554569526 /nfs/dbraw/zinc/56/95/26/554569526.db2.gz DLJVSWZDVMSODE-UHFFFAOYSA-N 0 0 528.222 5.500 50 5 KKBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(Br)cc3)N3C=Cc4ccccc4[C@@H]23)C1O ZINC000101064606 554572436 /nfs/dbraw/zinc/57/24/36/554572436.db2.gz RETAXBVUKMOBNA-NDBXHCKUSA-N 0 0 558.388 5.064 50 5 KKBARN CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1 ZINC000101070674 554575040 /nfs/dbraw/zinc/57/50/40/554575040.db2.gz YKPHKPXHCRXXMK-GDLZYMKVSA-N 0 0 598.482 6.896 50 5 KKBARN CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000101126939 554645684 /nfs/dbraw/zinc/64/56/84/554645684.db2.gz JUHLQQJCOCXAQM-PFBJBMPXSA-N 0 0 531.565 5.224 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3coc(-c4ccccc4[N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000101131102 554650250 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ZINC000101409596 554763409 /nfs/dbraw/zinc/76/34/09/554763409.db2.gz INBLNMPQCKBHTF-UHFFFAOYSA-N 0 0 538.560 6.265 50 5 KKBARN Cc1ccc(C)c(CN2C(=O)/C(=C/c3ccc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3)Sc3ccccc32)c1 ZINC000101506179 554789778 /nfs/dbraw/zinc/78/97/78/554789778.db2.gz LAQKKKHXISTMSU-NVMPUMLXSA-N 0 0 604.732 6.854 50 5 KKBARN CC(=O)c1ccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(CN4CCN(C(=O)c5cccs5)CC4)n3c2)cc1 ZINC000101619950 554808373 /nfs/dbraw/zinc/80/83/73/554808373.db2.gz AVCALBFQNADXQS-UHFFFAOYSA-N 0 0 565.655 5.799 50 5 KKBARN C[C@@H]1CC[C@H]2C(=O)N(c3ccc(N4CCN(c5ccc(Cl)c(Cl)c5)CC4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000101638886 554813941 /nfs/dbraw/zinc/81/39/41/554813941.db2.gz RYZTWAQFILHTMX-ATZDWAIDSA-N 0 0 517.413 5.154 50 5 KKBARN O=C(c1ccc(/C=C2/Sc3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000101640414 554814256 /nfs/dbraw/zinc/81/42/56/554814256.db2.gz BEGFJQHYJDWDAI-NJZRLIGZSA-N 0 0 611.123 6.891 50 5 KKBARN CC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1cccc(Cl)c1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101658198 554820290 /nfs/dbraw/zinc/82/02/90/554820290.db2.gz DGGLTVLVCDUSHY-NDEPHWFRSA-N 0 0 563.441 6.679 50 5 KKBARN O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN21 ZINC000101670383 554823691 /nfs/dbraw/zinc/82/36/91/554823691.db2.gz CZIWASWPOFICDG-TVNXZVQQSA-N 0 0 576.008 6.230 50 5 KKBARN O=[N+]([O-])c1ccc(Nc2ccc(Cc3ccc(Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1 ZINC000101674288 554827792 /nfs/dbraw/zinc/82/77/92/554827792.db2.gz UGBGMFSLGDMTCW-UHFFFAOYSA-N 0 0 530.453 6.397 50 5 KKBARN CCCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1[N+](=O)[O-] ZINC000101720891 554832566 /nfs/dbraw/zinc/83/25/66/554832566.db2.gz RQKQGSKGJFWZCU-ZIRCPPMYSA-N 0 0 537.641 5.406 50 5 KKBARN Cc1ccc(C)c(C2=NN(c3nc(-c4ccc(-c5ccccc5)cc4)cs3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000101728723 554833231 /nfs/dbraw/zinc/83/32/31/554833231.db2.gz VAJDBERCOBTIRR-HKBQPEDESA-N 0 0 530.653 8.358 50 5 KKBARN CC(C)(C)c1ccc2[nH]c3c(cc(NCCCN4CCc5ccccc5C4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000101755992 554835756 /nfs/dbraw/zinc/83/57/56/554835756.db2.gz OECGSEBVYNKLIC-UHFFFAOYSA-N 0 0 557.694 7.099 50 5 KKBARN Cc1c(C(=O)Nc2cccc(C)c2)nn(-c2ccc(C)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000101917764 554850923 /nfs/dbraw/zinc/85/09/23/554850923.db2.gz ODNVMHBDZWJTJF-UHFFFAOYSA-N 0 0 563.636 5.437 50 5 KKBARN CC[C@H](C)[C@@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000101961732 554853573 /nfs/dbraw/zinc/85/35/73/554853573.db2.gz NWZAOZZGZOZTKX-YVEFUNNKSA-N 0 0 533.408 5.051 50 5 KKBARN COc1ccc(/C=C\C(=O)Nc2cc(Oc3cc(C)cc(C)c3)cc([N+](=O)[O-])c2)cc1COc1ccc(Br)cc1 ZINC000101994896 554864869 /nfs/dbraw/zinc/86/48/69/554864869.db2.gz PPTZLYHTXMWXAA-WZUFQYTHSA-N 0 0 603.469 8.006 50 5 KKBARN COc1ccc(/C=C\C(=O)Nc2cc(Oc3cc(C)cc(C)c3C)cc([N+](=O)[O-])c2)cc1COc1ccc(Br)cc1 ZINC000101994962 554864883 /nfs/dbraw/zinc/86/48/83/554864883.db2.gz NEXGKYFNTZAYJU-SDQBBNPISA-N 0 0 617.496 8.314 50 5 KKBARN CC[C@H](C)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000102028665 554867646 /nfs/dbraw/zinc/86/76/46/554867646.db2.gz XBPSNSFDNUXYMS-APPDUMDISA-N 0 0 552.838 5.312 50 5 KKBARN CC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000102028662 554867653 /nfs/dbraw/zinc/86/76/53/554867653.db2.gz XBPSNSFDNUXYMS-PIGZYNQJSA-N 0 0 552.838 5.312 50 5 KKBARN O=C(CCCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1 ZINC000102073912 554874350 /nfs/dbraw/zinc/87/43/50/554874350.db2.gz YBLXXBWCVSVOLT-UHFFFAOYSA-N 0 0 531.348 6.229 50 5 KKBARN Cc1nn(-c2ccc(F)cc2)c2nc(CCC(C)C)nc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)CC3)c12 ZINC000102085192 554876365 /nfs/dbraw/zinc/87/63/65/554876365.db2.gz CVYYOQCUTMRXHW-UHFFFAOYSA-N 0 0 566.037 5.376 50 5 KKBARN CC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000102108455 554882384 /nfs/dbraw/zinc/88/23/84/554882384.db2.gz MFXXFYOTDRTOJE-VWLOTQADSA-N 0 0 548.086 5.131 50 5 KKBARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3cccc(C)c3)cnn2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102120245 554883344 /nfs/dbraw/zinc/88/33/44/554883344.db2.gz KUAVLOJBUUJCFJ-SANMLTNESA-N 0 0 538.564 5.288 50 5 KKBARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(C)cc3)cnn2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102120712 554883545 /nfs/dbraw/zinc/88/35/45/554883545.db2.gz IAYQLZOCUABODG-SANMLTNESA-N 0 0 538.564 5.288 50 5 KKBARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(C)cc3)cnn2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102120715 554883593 /nfs/dbraw/zinc/88/35/93/554883593.db2.gz IAYQLZOCUABODG-AREMUKBSSA-N 0 0 538.564 5.288 50 5 KKBARN COc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102120827 554883760 /nfs/dbraw/zinc/88/37/60/554883760.db2.gz MOXWZXLZAWRMOM-SANMLTNESA-N 0 0 538.564 5.288 50 5 KKBARN Cc1ccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccc(C)cc2C)[C@H]3c2ccccc2[N+](=O)[O-])cc1 ZINC000102120896 554883769 /nfs/dbraw/zinc/88/37/69/554883769.db2.gz JNVVNKIFKHAWLH-HHHXNRCGSA-N 0 0 536.592 5.896 50 5 KKBARN COc1ccc(-n2ncc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000102132191 554886150 /nfs/dbraw/zinc/88/61/50/554886150.db2.gz QJFVCKYMKHSFKF-UHFFFAOYSA-N 0 0 551.600 5.165 50 5 KKBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cnn2-c2ccccc2Cl)CC1 ZINC000102132606 554886729 /nfs/dbraw/zinc/88/67/29/554886729.db2.gz WGEAQHWWHACNHT-UHFFFAOYSA-N 0 0 595.100 5.511 50 5 KKBARN CCOc1cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[C@H](C(C)(C)CC)C4)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000102156025 554889866 /nfs/dbraw/zinc/88/98/66/554889866.db2.gz GGTNJFFKTJXNLZ-QLXKLKPCSA-N 0 0 580.663 7.726 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc21 ZINC000102280177 554906888 /nfs/dbraw/zinc/90/68/88/554906888.db2.gz FZZQKFVPWOQBTK-HNNXBMFYSA-N 0 0 550.365 5.765 50 5 KKBARN O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000102320450 554911850 /nfs/dbraw/zinc/91/18/50/554911850.db2.gz IZLAQDNAKHOJAM-UHFFFAOYSA-N 0 0 548.806 5.641 50 5 KKBARN CC(C)c1ccc(C2=NN(c3ccccc3)[C@@]3(C=C2)SC(C(=O)c2ccccc2)=NN3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102402044 554920076 /nfs/dbraw/zinc/92/00/76/554920076.db2.gz GSKMSRNUDWDMFH-MGBGTMOVSA-N 0 0 573.678 7.602 50 5 KKBARN COc1ccc(CSc2nnc3c4c5c(sc4n4c(SCc6ccc(OC)cc6)nnc4n23)C[C@@H](C(C)(C)C)CC5)cc1 ZINC000102430307 554926820 /nfs/dbraw/zinc/92/68/20/554926820.db2.gz YJMYVPVZNUVJQI-NRFANRHFSA-N 0 0 630.865 7.740 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1c3ccccc3NC(=Nc3ccc(C)c(C)c3)C1=N2 ZINC000102437450 554928715 /nfs/dbraw/zinc/92/87/15/554928715.db2.gz RAMNENWDRCLFMB-PMERELPUSA-N 0 0 553.626 7.501 50 5 KKBARN Cc1c(C(F)(F)F)no/c(=N\c2nc3ccccc3s2)c1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000102478513 554937011 /nfs/dbraw/zinc/93/70/11/554937011.db2.gz HQWWPEPGQOTGLV-HFTWOUSFSA-N 0 0 516.505 5.079 50 5 KKBARN CC1(C)Cc2c(sc3c2c2nnc(SCc4ccc(Cl)cc4)n2c2nnc(SCc4ccc(Cl)cc4)n23)CO1 ZINC000102482585 554937339 /nfs/dbraw/zinc/93/73/39/554937339.db2.gz QYKSSQRRNARCQW-UHFFFAOYSA-N 0 0 613.621 7.729 50 5 KKBARN COc1ccc2c3ccc(OC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)OCc4ccccc4)c(C)c3oc(=O)c2c1 ZINC000102498623 554941568 /nfs/dbraw/zinc/94/15/68/554941568.db2.gz MUNRFSXPEHXXPM-GDLZYMKVSA-N 0 0 576.605 6.188 50 5 KKBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC12CC3CC(C1)CC(CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)(C3)C2 ZINC000102559524 554966843 /nfs/dbraw/zinc/96/68/43/554966843.db2.gz RNDAVUVINJQCRE-YDWXAUTNSA-N 0 0 544.608 5.049 50 5 KKBARN Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)o1 ZINC000102650555 554995653 /nfs/dbraw/zinc/99/56/53/554995653.db2.gz RCFGZBBRXCIAIT-WJOKGBTCSA-N 0 0 547.611 8.270 50 5 KKBARN Cc1cc(C)cc(-n2c(=O)c3ccc(C(=O)NC4CCCC4)cc3nc2SCc2cccc([N+](=O)[O-])c2)c1 ZINC000102681598 555005731 /nfs/dbraw/zinc/00/57/31/555005731.db2.gz IPQJCKVNYHSAKA-UHFFFAOYSA-N 0 0 528.634 5.875 50 5 KKBARN CC(C)c1nc2sc3c(c2c(N2CCN(S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC2)n1)CC[C@@H](C)C3 ZINC000102706373 555014797 /nfs/dbraw/zinc/01/47/97/555014797.db2.gz MFSKTHKKXWSRHE-OAHLLOKOSA-N 0 0 550.106 5.012 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000102767787 555055821 /nfs/dbraw/zinc/05/58/21/555055821.db2.gz NOMWOLSPSJFZEY-TZRRMPRUSA-N 0 0 507.930 5.088 50 5 KKBARN O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)N(Cc2ncc(-c3ccc(Cl)cc3)o2)Cc2ncc(-c3ccc(Cl)cc3)o2)cc1 ZINC000102771273 555060016 /nfs/dbraw/zinc/06/00/16/555060016.db2.gz ZFRVEVAMSGVQLR-GIGWZHCTSA-N 0 0 595.439 6.308 50 5 KKBARN O=C(c1ccc(Br)cc1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102783741 555066821 /nfs/dbraw/zinc/06/68/21/555066821.db2.gz FZQIRBYDDAMJJN-DPAPPHFXSA-N 0 0 561.392 6.702 50 5 KKBARN Cc1oc(-c2ccccc2)nc1CN(Cc1nc(-c2ccccc2)oc1C)[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000102787219 555068055 /nfs/dbraw/zinc/06/80/55/555068055.db2.gz VZWYOBMIHGPVQT-FQLXRVMXSA-N 0 0 554.603 5.618 50 5 KKBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N/C(=O)c1ccc(C(C)(C)C)cc1 ZINC000102811286 555075116 /nfs/dbraw/zinc/07/51/16/555075116.db2.gz BORYWJSVAYBGJG-MUGXBBEHSA-N 0 0 526.637 5.370 50 5 KKBARN O=C(N[C@@H]1C(=O)n2c3ccccc3nc2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102849546 555085008 /nfs/dbraw/zinc/08/50/08/555085008.db2.gz FXYINVKSSYTPQJ-PVHODMMVSA-N 0 0 530.540 5.147 50 5 KKBARN CCOC(=O)c1c2c(sc1N1C(=O)[C@@H]3ON(c4ccccc4C)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C1=O)CCCC2 ZINC000102862078 555092022 /nfs/dbraw/zinc/09/20/22/555092022.db2.gz GAKOOUXIFVPRHC-CCDWMCETSA-N 0 0 561.616 5.071 50 5 KKBARN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102871708 555102442 /nfs/dbraw/zinc/10/24/42/555102442.db2.gz NZYFSQLOPMUSLX-PFBJBMPXSA-N 0 0 553.502 5.004 50 5 KKBARN O=C(Oc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102871716 555102708 /nfs/dbraw/zinc/10/27/08/555102708.db2.gz NZYFSQLOPMUSLX-VJGNERBWSA-N 0 0 553.502 5.004 50 5 KKBARN Cc1ccc(-n2c(/C=C/c3ccc4c(c3)OCO4)nc3ccc(I)cc3c2=O)cc1[N+](=O)[O-] ZINC000102884221 555112957 /nfs/dbraw/zinc/11/29/57/555112957.db2.gz GFFKEJXFMXCPIS-RUDMXATFSA-N 0 0 553.312 5.106 50 5 KKBARN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@]21C(=O)Nc2ccccc21 ZINC000102886893 555117822 /nfs/dbraw/zinc/11/78/22/555117822.db2.gz CELMTJHKWOYMKC-WFPUBZAHSA-N 0 0 600.587 5.749 50 5 KKBARN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccccc1Cl)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@]21C(=O)Nc2ccccc21 ZINC000102890285 555125321 /nfs/dbraw/zinc/12/53/21/555125321.db2.gz PWVRXKYEONVPMP-WFPUBZAHSA-N 0 0 590.035 6.494 50 5 KKBARN COC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1 ZINC000102894740 555132808 /nfs/dbraw/zinc/13/28/08/555132808.db2.gz FTJQODQHJADSND-VWLOTQADSA-N 0 0 564.421 5.532 50 5 KKBARN COC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1 ZINC000102894738 555132909 /nfs/dbraw/zinc/13/29/09/555132909.db2.gz FTJQODQHJADSND-RUZDIDTESA-N 0 0 564.421 5.532 50 5 KKBARN COc1ccc(C(=O)c2c3cc(OC)c(OC)cc3c3cc(C)c4cc(OC)c(OC)cc4c3c2-c2ccc(OC)cc2)cc1 ZINC000102895948 555135550 /nfs/dbraw/zinc/13/55/50/555135550.db2.gz ZEHCRJLNEHEDLM-UHFFFAOYSA-N 0 0 602.683 8.404 50 5 KKBARN O=C(Oc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102896823 555136924 /nfs/dbraw/zinc/13/69/24/555136924.db2.gz BBUWHNWAKLCWMN-PFBJBMPXSA-N 0 0 569.957 5.519 50 5 KKBARN CCOc1ccc(/C=C2\CCCC3=C2N=c2s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n2[C@H]3c2ccc(OCC)cc2)cc1 ZINC000102901937 555140439 /nfs/dbraw/zinc/14/04/39/555140439.db2.gz BZSFYMQPIWTMQK-UCIQFCIPSA-N 0 0 593.705 6.188 50 5 KKBARN Cc1cc2cc3cc(C)c(NC(=O)CSc4nc5ccccc5[nH]4)cc3nc2cc1NC(=O)CSc1nc2ccccc2[nH]1 ZINC000102906463 555141358 /nfs/dbraw/zinc/14/13/58/555141358.db2.gz SVFNNWBFTKAWMQ-UHFFFAOYSA-N 0 0 617.760 7.219 50 5 KKBARN Cc1ccc([C@@H]2C3C(=O)C[C@@H](c4cccc([N+](=O)[O-])c4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000102927488 555152231 /nfs/dbraw/zinc/15/22/31/555152231.db2.gz PTPKKFCTHJXSIY-ZOYWYXQUSA-N 0 0 529.596 7.767 50 5 KKBARN C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3cc([N+](=O)[O-])ccc3Cl)[C@@H](c3ccc(Cl)cc3)[C@H]2C1 ZINC000102928552 555154212 /nfs/dbraw/zinc/15/42/12/555154212.db2.gz NCHSUHDONALJLJ-KVMBAODRSA-N 0 0 554.861 8.238 50 5 KKBARN O=[N+]([O-])c1ccc(C2=NN(c3ccc(/C=C/c4ccc(-c5nnc(-c6ccccc6)o5)cc4)cc3)[C@@H](c3ccccc3)C2)cc1 ZINC000102936776 555164686 /nfs/dbraw/zinc/16/46/86/555164686.db2.gz UHVUZIZMKSNXHN-ITVRJGFNSA-N 0 0 589.655 8.838 50 5 KKBARN Cc1ccc([P@](=Nc2ccc([N+](=O)[O-])cc2Br)(Oc2cccc(Br)c2)C(C)(C)C)o1 ZINC000102936865 555164842 /nfs/dbraw/zinc/16/48/42/555164842.db2.gz ISLMGHQNSOGQQR-PMERELPUSA-N 0 0 556.191 7.972 50 5 KKBARN O=C(Cc1ccc(Cl)c([N+](=O)[O-])c1)OC[C@H]1[C@@H](COC(=O)Cc2ccc(Cl)c([N+](=O)[O-])c2)C1(Cl)Cl ZINC000102939971 555168519 /nfs/dbraw/zinc/16/85/19/555168519.db2.gz BILUXFIFILGVIY-OKILXGFUSA-N 0 0 566.177 5.101 50 5 KKBARN COC(=O)c1cc2c(s1)N=C(c1ccc(F)cc1)N(C)[P@]2(=Nc1ccc([N+](=O)[O-])cc1)N1CCCCC1 ZINC000102940391 555168887 /nfs/dbraw/zinc/16/88/87/555168887.db2.gz TWXKOBYUGHYNOP-BHVANESWSA-N 0 0 541.545 6.080 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@@](=Nc1cccc([N+](=O)[O-])c1)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2 ZINC000102940915 555169861 /nfs/dbraw/zinc/16/98/61/555169861.db2.gz VBEZGGIXEBEYAV-FAIXQHPJSA-N 0 0 559.542 5.572 50 5 KKBARN CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@H]3c2ccc(OCC)cc2)cc1 ZINC000102960856 555176169 /nfs/dbraw/zinc/17/61/69/555176169.db2.gz DMGUHELCQUBQIA-DZOXOACKSA-N 0 0 551.643 7.229 50 5 KKBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc4c(c3)OCO4)CCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2 ZINC000102968104 555180755 /nfs/dbraw/zinc/18/07/55/555180755.db2.gz VXGNXCVRIIXHSM-WOKHXPHGSA-N 0 0 610.623 5.326 50 5 KKBARN Cc1ccc(C(=O)N2CCc3nc(N(C)Cc4ccccc4)nc(Oc4ccccc4F)c3C2)cc1[N+](=O)[O-] ZINC000102970821 555181363 /nfs/dbraw/zinc/18/13/63/555181363.db2.gz OIKHTWOVNZBXKN-UHFFFAOYSA-N 0 0 527.556 5.460 50 5 KKBARN O=[N+]([O-])c1ccc(/C=C2\CCC[C@H]3C2=NN(c2nc(-c4ccc(-c5ccccc5)cc4)cs2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102971337 555181727 /nfs/dbraw/zinc/18/17/27/555181727.db2.gz NRERLGVASAWBHW-QWVFMEFESA-N 0 0 613.699 9.095 50 5 KKBARN CCCC[C@H](CC)C(=O)N[C@@H](Cc1ccccc1)c1nnc(SCc2cccc(C)c2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000102974067 555183917 /nfs/dbraw/zinc/18/39/17/555183917.db2.gz UITLUBYIFXKYAN-WNJJXGMVSA-N 0 0 571.747 7.393 50 5 KKBARN O=C(COC(=O)C/C(=C/c1ccc(OCc2ccccc2)cc1)c1nc2ccccc2s1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000102983469 555189249 /nfs/dbraw/zinc/18/92/49/555189249.db2.gz AUZACIWLUGFHNC-KQWNVCNZSA-N 0 0 614.079 7.550 50 5 KKBARN COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)nnc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000102984495 555190244 /nfs/dbraw/zinc/19/02/44/555190244.db2.gz GZYGZXDKEUGZLW-QGZVFWFLSA-N 0 0 566.083 6.921 50 5 KKBARN COc1ccc(NC(=O)[C@@H](CC(C)C)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cc1Cl ZINC000102985848 555190670 /nfs/dbraw/zinc/19/06/70/555190670.db2.gz ALJJGXGJRJXDKK-JOCHJYFZSA-N 0 0 553.081 5.287 50 5 KKBARN COc1ccc(/C=C2\N=C(S[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)N(c3ccc(Cl)c(OC)c3)C2=O)cc1 ZINC000102988582 555191870 /nfs/dbraw/zinc/19/18/70/555191870.db2.gz PWZAXWZSSKRCOU-GEWRUKCFSA-N 0 0 597.049 5.778 50 5 KKBARN COc1ccc(Oc2ccc(/C=C(\c3nc4ccccc4[nH]3)c3nc4ccccc4s3)cc2[N+](=O)[O-])cc1 ZINC000102989393 555192034 /nfs/dbraw/zinc/19/20/34/555192034.db2.gz OMNOYPJDZHTPCQ-LTGZKZEYSA-N 0 0 520.570 7.471 50 5 KKBARN C[C@@H](Sc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000102996970 555196722 /nfs/dbraw/zinc/19/67/22/555196722.db2.gz ADZLNMCCBQLTGI-CQSZACIVSA-N 0 0 541.054 5.676 50 5 KKBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Oc1ccc2oc3ccccc3c2c1 ZINC000103005581 555203655 /nfs/dbraw/zinc/20/36/55/555203655.db2.gz UJYDHBKRXBVZPD-UHFFFAOYSA-N 0 0 539.363 6.850 50 5 KKBARN COc1ccc([C@H](CNc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c2c[nH]c3ccccc32)cc1 ZINC000103006424 555204111 /nfs/dbraw/zinc/20/41/11/555204111.db2.gz ZYMBQJNTZYAVIU-DEOSSOPVSA-N 0 0 534.638 5.503 50 5 KKBARN CCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103020340 555211452 /nfs/dbraw/zinc/21/14/52/555211452.db2.gz QGEJKHVQIVBAQT-LFIBNONCSA-N 0 0 579.719 5.895 50 5 KKBARN O=C(NCCN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000103021759 555213060 /nfs/dbraw/zinc/21/30/60/555213060.db2.gz WSPMPNSOWZVHGO-XYGWBWBKSA-N 0 0 524.558 5.276 50 5 KKBARN COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccccc3[N+](=O)[O-])ccc2N2CCCCC2)cc1 ZINC000103050149 555232532 /nfs/dbraw/zinc/23/25/32/555232532.db2.gz UJCBPERGRRWHIW-CXUHLZMHSA-N 0 0 536.610 5.046 50 5 KKBARN CCc1cccc2c([C@@H](CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3C(F)(F)F)c[nH]c21 ZINC000103050686 555233022 /nfs/dbraw/zinc/23/30/22/555233022.db2.gz WLTRAJWWYKPEFK-VWLOTQADSA-N 0 0 550.581 6.528 50 5 KKBARN CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000103056247 555237755 /nfs/dbraw/zinc/23/77/55/555237755.db2.gz PQZWFHYITPGIHW-UHFFFAOYSA-N 0 0 561.012 6.273 50 5 KKBARN Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2C)CC[C@H](C)C4)c([N+](=O)[O-])c1 ZINC000103057247 555238377 /nfs/dbraw/zinc/23/83/77/555238377.db2.gz KSDHMKDCAKAXRG-INIZCTEOSA-N 0 0 534.663 5.828 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)c5ccccc5F)CC4)n3c2)c1 ZINC000103065747 555246092 /nfs/dbraw/zinc/24/60/92/555246092.db2.gz LUAOVHQAGBMRGR-UHFFFAOYSA-N 0 0 579.632 6.072 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](OC(=O)c1ccccc1C(F)(F)F)c1ccccc1 ZINC000103074613 555254270 /nfs/dbraw/zinc/25/42/70/555254270.db2.gz ATKJDSBKLIHYRU-LJQANCHMSA-N 0 0 523.261 5.913 50 5 KKBARN C[C@H](OC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000103079814 555258358 /nfs/dbraw/zinc/25/83/58/555258358.db2.gz MGXXJKCYRCFGDD-BAOGPQIGSA-N 0 0 551.555 5.933 50 5 KKBARN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1c2ccccc2nc2c1CCC/C2=C/c1cccc([N+](=O)[O-])c1 ZINC000103083616 555262621 /nfs/dbraw/zinc/26/26/21/555262621.db2.gz VZPPHCMCJZDWCC-QJOMJCCJSA-N 0 0 568.585 7.637 50 5 KKBARN COc1cc(NC(=O)COC(=O)c2c3c(nc4ccccc42)/C(=C/c2ccccc2)CC3)c(C)cc1[N+](=O)[O-] ZINC000103085093 555263804 /nfs/dbraw/zinc/26/38/04/555263804.db2.gz XIUZBCSSVRBPOW-HMMYKYKNSA-N 0 0 523.545 5.742 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)c1ccccc1 ZINC000103085900 555264507 /nfs/dbraw/zinc/26/45/07/555264507.db2.gz DYKSFKBSSABALT-HSZRJFAPSA-N 0 0 548.049 7.030 50 5 KKBARN O=c1cc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2-c2ccccc2)c2c(ccc3ccccc32)o1 ZINC000103086084 555264697 /nfs/dbraw/zinc/26/46/97/555264697.db2.gz DNRCGPYKMHGUDW-UHFFFAOYSA-N 0 0 594.718 6.271 50 5 KKBARN COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2CN2CCN(C(=O)COCc3ccccc3)CC2)cc1 ZINC000103087440 555266107 /nfs/dbraw/zinc/26/61/07/555266107.db2.gz KZCZLEVIFGHDOQ-UHFFFAOYSA-N 0 0 591.668 5.446 50 5 KKBARN Cc1ccc(NC(=O)[C@H](Sc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)c2ccccc2)c([N+](=O)[O-])c1 ZINC000103090376 555269378 /nfs/dbraw/zinc/26/93/78/555269378.db2.gz WCNZCPDKPYMDBE-AREMUKBSSA-N 0 0 557.582 6.901 50 5 KKBARN C[C@@H](OC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000103090784 555269603 /nfs/dbraw/zinc/26/96/03/555269603.db2.gz YZPVNMODEPUZRE-CQSZACIVSA-N 0 0 554.784 6.410 50 5 KKBARN Cc1cccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1C ZINC000103092967 555271860 /nfs/dbraw/zinc/27/18/60/555271860.db2.gz 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571464657 /nfs/dbraw/zinc/46/46/57/571464657.db2.gz MSBINTTVNWPQSB-KEPJHFNWSA-N 0 0 628.479 6.389 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000150368595 571465387 /nfs/dbraw/zinc/46/53/87/571465387.db2.gz CGXFWZRDOOFBEM-HKXGNNSISA-N 0 0 733.391 5.509 50 5 KKBARN CC(C)[C@H]1Cc2c(sc3c2c2nnc(SCc4ccc5c(c4)OCO5)n2c2nnc(SCc4ccc5c(c4)OCO5)n23)CO1 ZINC000150382564 571467251 /nfs/dbraw/zinc/46/72/51/571467251.db2.gz NYPISHFWNHEWMJ-OAQYLSRUSA-N 0 0 646.776 6.126 50 5 KKBARN Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000150387758 571470269 /nfs/dbraw/zinc/47/02/69/571470269.db2.gz WRIWFRNQHOZKRZ-MHZLTWQESA-N 0 0 655.737 6.085 50 5 KKBARN CC1(C)Cc2c(sc3c2c2nnc(SCC(=O)c4ccc(Br)cc4)n2c2nnc(SCC(=O)c4ccc(Br)cc4)n23)CO1 ZINC000150387892 571470434 /nfs/dbraw/zinc/47/04/34/571470434.db2.gz QILZJTGLLQOQGX-UHFFFAOYSA-N 0 0 758.543 7.313 50 5 KKBARN CCOc1ccc(-n2c(CNC(=O)c3cccc([N+](=O)[O-])c3C)nnc2SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(C)cc2)cc1 ZINC000150387937 571470495 /nfs/dbraw/zinc/47/04/95/571470495.db2.gz ZEEPSGBBRUMVNY-SSEXGKCCSA-N 0 0 695.827 6.653 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3c(F)cccc3Cl)n1-c1ccc([N+](=O)[O-])cc1)CCC2 ZINC000150389947 571472248 /nfs/dbraw/zinc/47/22/48/571472248.db2.gz HCSHUWSCSFDPSZ-UHFFFAOYSA-N 0 0 659.121 5.356 50 5 KKBARN O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)Nc1nnc(SCC(=O)Nc2cccc(Cl)c2)s1 ZINC000150390185 571472538 /nfs/dbraw/zinc/47/25/38/571472538.db2.gz RXCGTRMCNXFACF-UHFFFAOYSA-N 0 0 647.167 5.271 50 5 KKBARN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1Cc1ccccc1)CCC2 ZINC000150391014 571473285 /nfs/dbraw/zinc/47/32/85/571473285.db2.gz XHHIWIXGGVPOQT-GOSISDBHSA-N 0 0 634.740 5.011 50 5 KKBARN CCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2C2CCCCC2)c(C(=O)OCC)c1C ZINC000150391094 571473418 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683.772 5.654 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccco4)n3-c3ccc([N+](=O)[O-])cc3)[C@@H](c3cccc(OC)c3OC)C2)cc1 ZINC000150410581 571482917 /nfs/dbraw/zinc/48/29/17/571482917.db2.gz ZPKWVMDXGGBNFT-HHHXNRCGSA-N 0 0 697.730 5.194 50 5 KKBARN COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccc([N+](=O)[O-])cc4)n3-c3ccc(F)cc3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000150410736 571483090 /nfs/dbraw/zinc/48/30/90/571483090.db2.gz KFFHLQPYLCWLMU-HKBQPEDESA-N 0 0 695.733 5.732 50 5 KKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2OC)cc1 ZINC000150411002 571483528 /nfs/dbraw/zinc/48/35/28/571483528.db2.gz BNFXPYWEYXNSAH-MHZLTWQESA-N 0 0 683.772 5.654 50 5 KKBARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2CCc2ccccc2)cc1 ZINC000150411232 571483606 /nfs/dbraw/zinc/48/36/06/571483606.db2.gz WPXHPBOCVVGTDS-LJAQVGFWSA-N 0 0 681.800 5.899 50 5 KKBARN Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2C)cc1 ZINC000150411569 571483856 /nfs/dbraw/zinc/48/38/56/571483856.db2.gz HRIOENZWRNINLW-AREMUKBSSA-N 0 0 662.570 5.503 50 5 KKBARN O=C(Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O)c1ccc([N+](=O)[O-])cc1 ZINC000150414903 571485302 /nfs/dbraw/zinc/48/53/02/571485302.db2.gz DAECRSIXZCPEEY-UHFFFAOYSA-N 0 0 664.471 6.830 50 5 KKBARN O=C(c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O ZINC000150415632 571485557 /nfs/dbraw/zinc/48/55/57/571485557.db2.gz RXDDPVCCKBCHIJ-UHFFFAOYSA-N 0 0 778.780 8.638 50 5 KKBARN O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cc2ccc(N3C(=O)C[C@@H](Sc4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1 ZINC000150419473 571487031 /nfs/dbraw/zinc/48/70/31/571487031.db2.gz YDCUQVYLMJLGEG-FQLXRVMXSA-N 0 0 668.709 5.942 50 5 KKBARN COc1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn32)CC1 ZINC000150423459 571488843 /nfs/dbraw/zinc/48/88/43/571488843.db2.gz 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571492939 /nfs/dbraw/zinc/49/29/39/571492939.db2.gz BRDJCAJCFVFKNK-QGZVFWFLSA-N 0 0 654.796 5.793 50 5 KKBARN Cc1nn(-c2ccccc2)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1C[C@@H](C)O[C@H](C)C1)N(C)C(c1ccccc1F)=N2 ZINC000150430573 571493164 /nfs/dbraw/zinc/49/31/64/571493164.db2.gz QRHXIVUKFZQGFG-JVDJOHQMSA-N 0 0 666.492 7.112 50 5 KKBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1ccc(OC)cc1 ZINC000150431668 571493730 /nfs/dbraw/zinc/49/37/30/571493730.db2.gz VVOQVBJGKFOEMY-SFHVURJKSA-N 0 0 661.659 5.915 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H](C(=O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN21 ZINC000150436370 571496273 /nfs/dbraw/zinc/49/62/73/571496273.db2.gz OYDUHNVBJBYTNM-TVNXZVQQSA-N 0 0 620.459 6.339 50 5 KKBARN COc1cccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(Br)c(OCc6ccc([N+](=O)[O-])cc6)c(Br)c5)c(=O)n42)c2ccccc2CC3)c1 ZINC000150436852 571496478 /nfs/dbraw/zinc/49/64/78/571496478.db2.gz DHHIACLQAYFGJC-RIFKOAFWSA-N 0 0 759.476 7.340 50 5 KKBARN CCOc1ccc2c(c1)C1=C(SC(C(=O)OC)=C(C(=O)OC)C13SC(C(=O)OC)=C(C(=O)OC)S3)C(C)(C)N2C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000150441231 571498379 /nfs/dbraw/zinc/49/83/79/571498379.db2.gz JYIVQZUNVKXQQG-LFIBNONCSA-N 0 0 768.844 5.624 50 5 KKBARN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(-c2cccc(C)c2C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000150441888 571498743 /nfs/dbraw/zinc/49/87/43/571498743.db2.gz KHWHKLNXDUCSDL-UHFFFAOYSA-N 0 0 645.660 6.134 50 5 KKBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000150446846 571501115 /nfs/dbraw/zinc/50/11/15/571501115.db2.gz LPIKVPSJKZMEFW-RWTNITNYSA-N 0 0 628.888 5.382 50 5 KKBARN COc1ccc(OC)c([C@@H]2C3=C(N=c4s/c(=C\c5ccc(OCc6ccc([N+](=O)[O-])cc6)c(OC)c5)c(=O)n42)c2ccccc2CC3)c1 ZINC000150458871 571505493 /nfs/dbraw/zinc/50/54/93/571505493.db2.gz ATVYBDSSJNXYOQ-ODSXNOBESA-N 0 0 661.736 5.832 50 5 KKBARN COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cc(Br)ccc5OCc5ccc([N+](=O)[O-])cc5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000150467554 571508335 /nfs/dbraw/zinc/50/83/35/571508335.db2.gz JBQAPADICHJJBM-VSQRRKBNSA-N 0 0 680.580 6.577 50 5 KKBARN COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2CN2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000150471626 571509594 /nfs/dbraw/zinc/50/95/94/571509594.db2.gz ZCTNXICHCDNZLH-UHFFFAOYSA-N 0 0 632.142 6.053 50 5 KKBARN O=[N+]([O-])c1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(S(=O)(=O)c3ccccc3OC(F)(F)F)CC2)c1 ZINC000150476153 571510874 /nfs/dbraw/zinc/51/08/74/571510874.db2.gz JPVDYLVOAXIIKH-UHFFFAOYSA-N 0 0 637.640 5.982 50 5 KKBARN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(Cc3c(-c4ccc(F)cc4)nc4ccc(-c5cccc(C(F)(F)F)c5)cn43)CC2)c1 ZINC000150476789 571511077 /nfs/dbraw/zinc/51/10/77/571511077.db2.gz YDBUWUKBWYXWIO-UHFFFAOYSA-N 0 0 639.631 6.241 50 5 KKBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1cc(C)ccc1C ZINC000150479643 571511719 /nfs/dbraw/zinc/51/17/19/571511719.db2.gz LSXAXJCOUMVJLG-HXUWFJFHSA-N 0 0 659.687 6.524 50 5 KKBARN O=C(Nc1ccc(S[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 ZINC000150483294 571513985 /nfs/dbraw/zinc/51/39/85/571513985.db2.gz BBPINRNLQDDVJQ-VJTYTAJDSA-N 0 0 773.665 9.499 50 5 KKBARN COc1ccc(CCN(Cc2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000150495878 571517880 /nfs/dbraw/zinc/51/78/80/571517880.db2.gz QECGIMKLPZOCSO-UHFFFAOYSA-N 0 0 707.853 6.855 50 5 KKBARN COc1cc(/C=c2\sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc(Br)c1OCc1ccccc1 ZINC000150502846 571518963 /nfs/dbraw/zinc/51/89/63/571518963.db2.gz JBOSKZTVUHWPBT-FVUNBJOLSA-N 0 0 680.580 6.577 50 5 KKBARN COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000150502485 571518995 /nfs/dbraw/zinc/51/89/95/571518995.db2.gz YZVBDKSNARAFSN-FVUNBJOLSA-N 0 0 762.025 7.073 50 5 KKBARN COc1cc(/C=c2\sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1ccccc1 ZINC000150503125 571519026 /nfs/dbraw/zinc/51/90/26/571519026.db2.gz MKPRRHOJVBNNST-FVUNBJOLSA-N 0 0 727.580 6.419 50 5 KKBARN O=c1/c(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000150506910 571519129 /nfs/dbraw/zinc/51/91/29/571519129.db2.gz FXMNXLWOKSORKO-OIUASMPBSA-N 0 0 841.440 7.154 50 5 KKBARN O=c1/c(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000150506907 571519155 /nfs/dbraw/zinc/51/91/55/571519155.db2.gz FXMNXLWOKSORKO-QQMBNGEASA-N 0 0 841.440 7.154 50 5 KKBARN CCOc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)n3c2)c1 ZINC000150515804 571520022 /nfs/dbraw/zinc/52/00/22/571520022.db2.gz RMSDTIJVQHYFLT-UHFFFAOYSA-N 0 0 632.142 6.135 50 5 KKBARN COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000150579713 571521712 /nfs/dbraw/zinc/52/17/12/571521712.db2.gz YZVBDKSNARAFSN-DXUGRCAZSA-N 0 0 762.025 7.073 50 5 KKBARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000150648083 571525146 /nfs/dbraw/zinc/52/51/46/571525146.db2.gz KCQXYCBKGSSDBT-FRXPANAUSA-N 0 0 629.647 5.202 50 5 KKBARN O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@H](Oc1ccccc1O[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl ZINC000150651293 571525602 /nfs/dbraw/zinc/52/56/02/571525602.db2.gz JQHWOJUIKDHTCJ-BGYRXZFFSA-N 0 0 731.160 7.297 50 5 KKBARN COc1ccc(C(=O)Nc2cc3c(cc2[P@](=O)(Nc2ccc([N+](=O)[O-])cc2Br)N2CCOCC2)C(C)(C)[C@H](C)N3C)cc1OC ZINC000150682178 571528911 /nfs/dbraw/zinc/52/89/11/571528911.db2.gz QSBWAVKAUZRQKC-FRLFTUQUSA-N 0 0 702.543 6.005 50 5 KKBARN CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CNc3ccc(N4C(=O)C[C@@H](c5ccccc5)C4=O)cc3[N+](=O)[O-])CCC[C@@]21C ZINC000169704326 571559003 /nfs/dbraw/zinc/55/90/03/571559003.db2.gz CFTRUGIZQGOWFR-CPDYWWKJSA-N 0 0 579.741 7.888 50 5 KKBARN COc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc2nc3ccccc3nc2cc1NC(=O)c1cc([N+](=O)[O-])ccc1OC 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CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229610686 572156463 /nfs/dbraw/zinc/15/64/63/572156463.db2.gz XNSAOEIVFPMTFN-NLVFCZGTSA-N 0 0 583.644 6.403 50 5 KKBARN O=C(c1ccc(Cl)cc1Cl)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000229623080 572157544 /nfs/dbraw/zinc/15/75/44/572157544.db2.gz QOTPHVVLIPXXEX-GYPIRZFJSA-N 0 0 610.453 6.883 50 5 KKBARN O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000229766796 572159385 /nfs/dbraw/zinc/15/93/85/572159385.db2.gz OKFBKUZRCISHQN-RUPNRHGQSA-N 0 0 537.403 5.887 50 5 KKBARN O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21 ZINC000229862242 572162000 /nfs/dbraw/zinc/16/20/00/572162000.db2.gz HNXUXIGIRRUIAS-ALBQUZEBSA-N 0 0 547.592 5.512 50 5 KKBARN O=C(c1ccc(Cl)cc1Cl)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 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O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Br)cc4)o3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000229925684 572170276 /nfs/dbraw/zinc/17/02/76/572170276.db2.gz HLZGPFAMGMVLRE-ISJGIBHGSA-N 0 0 560.360 5.668 50 5 KKBARN O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229931888 572170890 /nfs/dbraw/zinc/17/08/90/572170890.db2.gz PSQFWVFXXVDHGV-KCIBBDPESA-N 0 0 541.563 5.451 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)N2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229959244 572173910 /nfs/dbraw/zinc/17/39/10/572173910.db2.gz WIXOSKXCILXJHS-CKPORNQBSA-N 0 0 576.008 6.230 50 5 KKBARN CCOC(=O)c1c2c(sc1N1C(=O)[C@@H]3ON(c4ccccc4C)[C@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C1=O)CCCC2 ZINC000229969323 572175345 /nfs/dbraw/zinc/17/53/45/572175345.db2.gz GAKOOUXIFVPRHC-ISJGIBHGSA-N 0 0 561.616 5.071 50 5 KKBARN CN1C(=O)[C@H]([C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)[C@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 ZINC000245237725 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555.719 7.296 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247297530 572240935 /nfs/dbraw/zinc/24/09/35/572240935.db2.gz CZIWASWPOFICDG-LUIYPFIDSA-N 0 0 576.008 6.230 50 5 KKBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)N2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247302670 572240945 /nfs/dbraw/zinc/24/09/45/572240945.db2.gz FKWLUXZNSYSCKD-UPOHCCNUSA-N 0 0 576.008 6.230 50 5 KKBARN O=C(C1=C2C(O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000247300377 572241046 /nfs/dbraw/zinc/24/10/46/572241046.db2.gz DUONHBGHQMEVTO-YCAMKHIRSA-N 0 0 534.355 5.300 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccccc2F)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247313867 572241172 /nfs/dbraw/zinc/24/11/72/572241172.db2.gz JGNJRRHOXRHTNS-YGGCMVMVSA-N 0 0 559.553 5.590 50 5 KKBARN O=C(c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247331420 572241591 /nfs/dbraw/zinc/24/15/91/572241591.db2.gz OYDUHNVBJBYTNM-LUIYPFIDSA-N 0 0 620.459 6.339 50 5 KKBARN O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)N2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247340185 572241617 /nfs/dbraw/zinc/24/16/17/572241617.db2.gz SBACVMWRUYNGQB-YRAGKPRHSA-N 0 0 585.572 5.305 50 5 KKBARN COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN21 ZINC000248117980 572254085 /nfs/dbraw/zinc/25/40/85/572254085.db2.gz CHZRWCNJNSGYPL-GGVMLGSCSA-N 0 0 571.589 5.585 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)c1 ZINC000248125846 572254487 /nfs/dbraw/zinc/25/44/87/572254487.db2.gz HJDDQLIAYWPZHU-YRAGKPRHSA-N 0 0 571.589 5.585 50 5 KKBARN CCCCOc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4c5ccccc5C=C[C@H]34)C2O)cc1 ZINC000248142674 572255238 /nfs/dbraw/zinc/25/52/38/572255238.db2.gz CMICDHUVEMGCEC-UNFRKHOWSA-N 0 0 537.572 5.046 50 5 KKBARN CCCCOc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4c5ccccc5C=C[C@@H]34)C2O)cc1 ZINC000248142670 572255278 /nfs/dbraw/zinc/25/52/78/572255278.db2.gz CMICDHUVEMGCEC-LJWNLINESA-N 0 0 537.572 5.046 50 5 KKBARN COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000248148307 572255678 /nfs/dbraw/zinc/25/56/78/572255678.db2.gz UJXJYYUZGWGZMW-HQMQMYHNSA-N 0 0 571.589 5.585 50 5 KKBARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000248247794 572257102 /nfs/dbraw/zinc/25/71/02/572257102.db2.gz NJCMHHBRVSAXBG-REWPJTCUSA-N 0 0 514.763 6.262 50 5 KKBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000252670582 572276161 /nfs/dbraw/zinc/27/61/61/572276161.db2.gz LBPIKEOTYWIBMX-GDLZYMKVSA-N 0 0 683.661 5.925 50 5 KKBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000252671104 572276594 /nfs/dbraw/zinc/27/65/94/572276594.db2.gz MRRFUPGJFYRRNF-LJAQVGFWSA-N 0 0 626.094 5.213 50 5 KKBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3c4ccccc4cc4ccccc43)c(=O)n2[C@@H]1c1ccccc1OCC ZINC000252672533 572277850 /nfs/dbraw/zinc/27/78/50/572277850.db2.gz QEOIZHWGMBHBBB-SSEXGKCCSA-N 0 0 548.664 5.503 50 5 KKBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000252673922 572278368 /nfs/dbraw/zinc/27/83/68/572278368.db2.gz RMQDAOXXPDCYPP-HHHXNRCGSA-N 0 0 639.608 5.526 50 5 KKBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c(OCC)c3)c(=O)n2[C@H]1c1ccccc1 ZINC000252673941 572278397 /nfs/dbraw/zinc/27/83/97/572278397.db2.gz ROMNXOXVJZECNH-NDEPHWFRSA-N 0 0 653.635 5.916 50 5 KKBARN COc1cc(-c2c3cnn(C)c3nc3c4ccc(O)cc4oc32)ccc1OCCc1ccc2c(c1)CCO2 ZINC000253401112 572285179 /nfs/dbraw/zinc/28/51/79/572285179.db2.gz FJNPZMTYIBSNAU-UHFFFAOYSA-N 0 0 507.546 5.805 50 5 KKBARN CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1 ZINC000253487439 572290548 /nfs/dbraw/zinc/29/05/48/572290548.db2.gz KHCJVOYEERZCRS-ZGFYEYRMSA-N 0 0 599.599 5.502 50 5 KKBARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C=C/c5c6ccccc6cc6ccccc65)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253502972 572295764 /nfs/dbraw/zinc/29/57/64/572295764.db2.gz HWPKACQLFFCDBD-LGXHHYEHSA-N 0 0 616.930 11.959 50 5 KKBARN Cc1c(OCC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@H]43)C2)ccc2c3ccccc3c(=O)oc12 ZINC000253506490 572297461 /nfs/dbraw/zinc/29/74/61/572297461.db2.gz VDLDQAOJUODQEB-HGSXPDRGSA-N 0 0 652.916 10.587 50 5 KKBARN CC[C@]12C(=O)[C@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000253576564 572300468 /nfs/dbraw/zinc/30/04/68/572300468.db2.gz VZPGBVFSGNMRFO-OSCFFGAZSA-N 0 0 506.558 5.701 50 5 KKBARN CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(Oc5ccc([N+](=O)[O-])cc5C(=O)c5ccccc5)c(O)cc4[C@H]3CC[C@]12C ZINC000257359036 572322120 /nfs/dbraw/zinc/32/21/20/572322120.db2.gz XZJHCOJNVJPBDL-WFVKFGATSA-N 0 0 555.627 7.112 50 5 KKBARN