smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-] ZINC000004687940 132283457 /nfs/dbraw/zinc/28/34/57/132283457.db2.gz DIHOWDTXVQPXJG-UHFFFAOYSA-N 0 0 410.883 2.801 50 5 HFBARN O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@@H]3CCCO3)c2)CC1 ZINC000004703758 132284014 /nfs/dbraw/zinc/28/40/14/132284014.db2.gz HYRLVEONOUVXAH-INIZCTEOSA-N 0 0 400.435 2.741 50 5 HFBARN CC(C)N1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C(=O)NC1=S ZINC000008914147 132334076 /nfs/dbraw/zinc/33/40/76/132334076.db2.gz XBDYUWLGNUAQFB-UZLBHIALSA-N 0 0 416.503 2.538 50 5 HFBARN CC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(C)c(F)c3)cc2[N+](=O)[O-])CC1 ZINC000012488031 132361137 /nfs/dbraw/zinc/36/11/37/132361137.db2.gz LWENIOZBXVUKDB-UHFFFAOYSA-N 0 0 414.437 2.641 50 5 HFBARN Cc1cc(N2CCN(CC(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)nc(C(C)C)n1 ZINC000015032454 132461035 /nfs/dbraw/zinc/46/10/35/132461035.db2.gz CNEIUYIBZXGANY-UHFFFAOYSA-N 0 0 412.494 2.886 50 5 HFBARN COc1cc(C(=O)N(C)Cc2ccccc2N2CCOCC2)c([N+](=O)[O-])cc1OC ZINC000024191331 132482938 /nfs/dbraw/zinc/48/29/38/132482938.db2.gz XMFRUFOLNHQORL-UHFFFAOYSA-N 0 0 415.446 2.721 50 5 HFBARN COc1ccc(C(=O)N2CCC(NC(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(OC)c1 ZINC000032831102 523623005 /nfs/dbraw/zinc/62/30/05/523623005.db2.gz ZZFMCIORWIMHFQ-UHFFFAOYSA-N 0 0 413.430 2.647 50 5 HFBARN COc1ccc(CN(C)C(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)cc1 ZINC000032722073 524000783 /nfs/dbraw/zinc/00/07/83/524000783.db2.gz BBZGSAGXDFUMDB-UHFFFAOYSA-N 0 0 408.414 2.730 50 5 HFBARN COC(=O)[C@@H](C)Oc1cc(O[C@H](C)C(=O)OC)c2c(c1)oc(=O)c1ccccc12 ZINC000000630285 557026118 /nfs/dbraw/zinc/02/61/18/557026118.db2.gz DAULUUDYACNKMI-VXGBXAGGSA-N 0 0 400.383 2.827 50 5 HFBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NC1CCCC1 ZINC000004322938 557844495 /nfs/dbraw/zinc/84/44/95/557844495.db2.gz MQDBWJHMWDUZCE-UHFFFAOYSA-N 0 0 403.460 2.849 50 5 HFBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1cn2ccccc2n1 ZINC000004406192 558501351 /nfs/dbraw/zinc/50/13/51/558501351.db2.gz HYICWIXDDSLUBL-UHFFFAOYSA-N 0 0 402.432 2.606 50 5 HFBARN COc1ccc(NC(=O)NC(=O)Cn2cnc3cc4ccccc4cc3c2=O)cc1 ZINC000024324616 558594995 /nfs/dbraw/zinc/59/49/95/558594995.db2.gz VBGCVJAGWKWNKG-UHFFFAOYSA-N 0 0 402.410 2.907 50 5 HFBARN CNc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1[N+](=O)[O-] ZINC000004509188 558623006 /nfs/dbraw/zinc/62/30/06/558623006.db2.gz SAHRQXSKFMEJGA-LLVKDONJSA-N 0 0 401.375 2.592 50 5 HFBARN COC(=O)c1cc(C(=O)NCCc2nc3cc(Cl)ccc3n2C)cc([N+](=O)[O-])c1 ZINC000072275334 558701695 /nfs/dbraw/zinc/70/16/95/558701695.db2.gz GAZITEHTMFVVJD-UHFFFAOYSA-N 0 0 416.821 2.894 50 5 HFBARN COC(=O)c1cc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)ccc1OC ZINC000032999551 558826016 /nfs/dbraw/zinc/82/60/16/558826016.db2.gz RNDKOUGRNICXNG-UHFFFAOYSA-N 0 0 413.430 2.920 50 5 HFBARN O=C(CF)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000013571533 558843935 /nfs/dbraw/zinc/84/39/35/558843935.db2.gz VLXRSURXOJXMSQ-SECBINFHSA-N 0 0 403.650 2.663 50 5 HFBARN CC(C)c1cccc(N2C[C@H](C(=O)NC[C@@H](O)c3ccc([N+](=O)[O-])cc3)CC2=O)c1 ZINC000023018499 558865014 /nfs/dbraw/zinc/86/50/14/558865014.db2.gz XFANOAGEXOVLJB-YLJYHZDGSA-N 0 0 411.458 2.921 50 5 HFBARN Cc1c(NC(=O)Cc2ccc(F)cc2)cc(S(=O)(=O)NC2CC2)cc1[N+](=O)[O-] ZINC000004698541 558900933 /nfs/dbraw/zinc/90/09/33/558900933.db2.gz RENPAVUQXUNLCE-UHFFFAOYSA-N 0 0 407.423 2.664 50 5 HFBARN Cc1c(NC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cccc1[N+](=O)[O-] ZINC000013955111 558985560 /nfs/dbraw/zinc/98/55/60/558985560.db2.gz RMNAWKBHSPOVHJ-CQSZACIVSA-N 0 0 409.398 2.931 50 5 HFBARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1 ZINC000097111793 558995392 /nfs/dbraw/zinc/99/53/92/558995392.db2.gz KVUJUTLOSRBHAX-MJGOQNOKSA-N 0 0 415.421 2.890 50 5 HFBARN CCOc1cc([N+](=O)[O-])c(C(=O)NCC(C)(C)N2C[C@@H](C)O[C@H](C)C2)cc1OC ZINC000023181862 559031695 /nfs/dbraw/zinc/03/16/95/559031695.db2.gz VZCOZVGQCRJLJL-ZIAGYGMSSA-N 0 0 409.483 2.620 50 5 HFBARN O=C(C[C@]1(O)C(=O)N(CN2CCCCC2)c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000004784442 559063089 /nfs/dbraw/zinc/06/30/89/559063089.db2.gz SUBZYTKBROJBEU-JOCHJYFZSA-N 0 0 409.442 2.845 50 5 HFBARN CCOC(=O)N(C(=O)OCC)c1ncc([N+](=O)[O-])cc1I ZINC000409420655 559250368 /nfs/dbraw/zinc/25/03/68/559250368.db2.gz NWSLCWUYPRDCAY-UHFFFAOYSA-N 0 0 409.136 2.714 50 5 HFBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccccc3)N3CCC[C@@H]23)C1O ZINC000248118999 559264203 /nfs/dbraw/zinc/26/42/03/559264203.db2.gz QWNBLHFUXGLTON-LEAZDLGRSA-N 0 0 419.437 2.738 50 5 HFBARN O=C1[C@H]2[C@H](c3ccc(Cl)cc3)N3CCCN3[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000100759169 559264606 /nfs/dbraw/zinc/26/46/06/559264606.db2.gz BNSAJMZXAPGHAE-BZSNNMDCSA-N 0 0 412.833 2.784 50 5 HFBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NC[C@H](CO)Cc1ccco1 ZINC000024205783 559277576 /nfs/dbraw/zinc/27/75/76/559277576.db2.gz ZIMNPOUYPRRUAT-OAHLLOKOSA-N 0 0 423.491 2.626 50 5 HFBARN CCN1C(=O)[C@H]2[C@@H]3c4ccccc4C=CN3[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000033892624 559289140 /nfs/dbraw/zinc/28/91/40/559289140.db2.gz LFBANCJFDNIJKX-FYQPLNBISA-N 0 0 417.421 2.808 50 5 biogenic HFBARN COc1ccc(-c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3C)n2N)cc1 ZINC000003405942 560594174 /nfs/dbraw/zinc/59/41/74/560594174.db2.gz QEEYDZNLPJHRDB-UHFFFAOYSA-N 0 0 414.447 2.615 50 5 HFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccc(OC)c(OC)c1 ZINC000003472811 560595619 /nfs/dbraw/zinc/59/56/19/560595619.db2.gz LKRJCOISEAVGPO-LLVKDONJSA-N 0 0 404.375 2.805 50 5 HFBARN COc1ccc(OC)c([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000005523317 560605385 /nfs/dbraw/zinc/60/53/85/560605385.db2.gz OAECXCTZWRADMY-SFHVURJKSA-N 0 0 412.402 2.879 50 5 HFBARN COC(=O)c1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000005559935 560611444 /nfs/dbraw/zinc/61/14/44/560611444.db2.gz XMHQWIDQUOFITH-KRWDZBQOSA-N 0 0 410.386 2.648 50 5 HFBARN COc1cc(C)c(NC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)cc1OC ZINC000014712468 560728849 /nfs/dbraw/zinc/72/88/49/560728849.db2.gz ITLLUUWNLZPYEK-UHFFFAOYSA-N 0 0 414.462 2.925 50 5 HFBARN O=C1[C@H]2ON=C(c3ccc([N+](=O)[O-])cc3)C2=C(O)N1c1ccc(Br)cc1 ZINC000100858725 560760412 /nfs/dbraw/zinc/76/04/12/560760412.db2.gz XLSYZQQQEVRNQE-HIFRSBDPSA-N 0 0 416.187 2.650 50 5 HFBARN CC1CCN(c2ccc(C(=O)OCC(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2[N+](=O)[O-])CC1 ZINC000018085615 560774992 /nfs/dbraw/zinc/77/49/92/560774992.db2.gz YVYRCUMFOXIISJ-IYBDPMFKSA-N 0 0 419.478 2.624 50 5 HFBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N\C(=O)C(C)(C)C ZINC000101176422 560788130 /nfs/dbraw/zinc/78/81/30/560788130.db2.gz CPBRKEWAQYKPBP-MOHJPFBDSA-N 0 0 410.474 2.880 50 5 HFBARN CCN(CC)P(=O)(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])N(CC)CC ZINC000102971573 560836201 /nfs/dbraw/zinc/83/62/01/560836201.db2.gz BTISBJICYOIVSA-UHFFFAOYSA-N 0 0 403.332 2.913 50 5 HFBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cccc4cccnc43)CC2)cc1 ZINC000024496277 560840386 /nfs/dbraw/zinc/84/03/86/560840386.db2.gz YSQPWGLSSFSOQB-UHFFFAOYSA-N 0 0 412.471 2.650 50 5 HFBARN O=C(Cc1ccccc1)NC1CCN(c2cc3c(cc2[N+](=O)[O-])CCC(=O)N3)CC1 ZINC000048300482 568437434 /nfs/dbraw/zinc/43/74/34/568437434.db2.gz BZKAOWJCHGQGPZ-UHFFFAOYSA-N 0 0 408.458 2.807 50 5 HFBARN O=C(OCCN1C(=O)c2ccccc2C1=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000024792819 568464164 /nfs/dbraw/zinc/46/41/64/568464164.db2.gz JFEQLWQILVMDJY-UHFFFAOYSA-N 0 0 423.425 2.651 50 5 HFBARN COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000726967 568466065 /nfs/dbraw/zinc/46/60/65/568466065.db2.gz SHPNJOUXLZAKFM-UHFFFAOYSA-N 0 0 402.428 2.830 50 5 HFBARN CCOC(=O)C1=C(N)Oc2c3ccccc3oc(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000755555 568472419 /nfs/dbraw/zinc/47/24/19/568472419.db2.gz BNVDKTPOHKHILD-HNNXBMFYSA-N 0 0 408.366 2.959 50 5 HFBARN CCc1cccc(N2C[C@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2=O)c1 ZINC000024864496 568472949 /nfs/dbraw/zinc/47/29/49/568472949.db2.gz HTDFAWDQPCYOLA-GOSISDBHSA-N 0 0 422.485 2.859 50 5 HFBARN O=C(N/C(=C/c1ccc(Cl)cc1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1 ZINC000000825097 568497975 /nfs/dbraw/zinc/49/79/75/568497975.db2.gz GAGCMHZCNDHNLL-QGOAFFKASA-N 0 0 415.833 2.878 50 5 HFBARN CCOC(=O)C1=C(N)Oc2c3ccccc3oc(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000832753 568501507 /nfs/dbraw/zinc/50/15/07/568501507.db2.gz CFXGCLQDKXNADY-OAHLLOKOSA-N 0 0 408.366 2.959 50 5 HFBARN Cn1c2cn(-c3cccc([N+](=O)[O-])c3)c(-c3cccc([N+](=O)[O-])c3)c2c(=O)n(C)c1=O ZINC000020443141 568607902 /nfs/dbraw/zinc/60/79/02/568607902.db2.gz LYFRBQNKRJXAJX-UHFFFAOYSA-N 0 0 421.369 2.511 50 5 HFBARN O=[N+]([O-])c1ccc2[nH]cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2c1 ZINC000020491948 568614711 /nfs/dbraw/zinc/61/47/11/568614711.db2.gz UHGHXIRNWQXJSJ-UHFFFAOYSA-N 0 0 400.460 2.583 50 5 HFBARN O=C1c2cccc3c(NCCO)c([N+](=O)[O-])cc(c23)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000095470799 568626219 /nfs/dbraw/zinc/62/62/19/568626219.db2.gz AJBBOMVOBAKDCY-UHFFFAOYSA-N 0 0 422.353 2.861 50 5 HFBARN O=C(C1CCN(c2ccc([N+](=O)[O-])cn2)CC1)N1CCN(Cc2ccccc2)CC1 ZINC000020649907 568639164 /nfs/dbraw/zinc/63/91/64/568639164.db2.gz KDILOVSCIQSSHX-UHFFFAOYSA-N 0 0 409.490 2.551 50 5 HFBARN O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc(Br)c1 ZINC000000850478 568711359 /nfs/dbraw/zinc/71/13/59/568711359.db2.gz WYJHQFGIFBAIPU-UHFFFAOYSA-N 0 0 418.203 2.982 50 5 HFBARN COc1cc(OC)c(OC)cc1CN1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000000865098 568713624 /nfs/dbraw/zinc/71/36/24/568713624.db2.gz LSJMKEUDMLLNFC-UHFFFAOYSA-N 0 0 401.463 2.938 50 5 HFBARN O=[N+]([O-])c1ccc(N2C(=S)N(c3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000012421626 568720906 /nfs/dbraw/zinc/72/09/06/568720906.db2.gz YHAQKJMTFXCZJQ-HOTGVXAUSA-N 0 0 407.448 2.511 50 5 HFBARN O=[N+]([O-])c1ccc(N2C(=S)N(c3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000012421627 568720991 /nfs/dbraw/zinc/72/09/91/568720991.db2.gz YHAQKJMTFXCZJQ-HZPDHXFCSA-N 0 0 407.448 2.511 50 5 HFBARN Cc1ccc(-n2c3ncn(Cc4ccc([N+](=O)[O-])cc4)c3c(=O)n(C3CC3)c2=O)cc1 ZINC000034694013 568734748 /nfs/dbraw/zinc/73/47/48/568734748.db2.gz VTKSZZCRIWSLFV-UHFFFAOYSA-N 0 0 417.425 2.949 50 5 HFBARN Cc1cc(=O)oc2cc(OC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)ccc12 ZINC000000938606 568750888 /nfs/dbraw/zinc/75/08/88/568750888.db2.gz FQAOBQVNAJTAKK-UHFFFAOYSA-N 0 0 422.349 2.601 50 5 HFBARN CC1=C(C(N)=O)[C@H](c2ccccc2[N+](=O)[O-])N2NC(c3ccccc3Cl)=NC2=N1 ZINC000000940684 568753110 /nfs/dbraw/zinc/75/31/10/568753110.db2.gz DDYOFYWKVCEYKY-INIZCTEOSA-N 0 0 410.821 2.685 50 5 HFBARN Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1 ZINC000002782319 568808368 /nfs/dbraw/zinc/80/83/68/568808368.db2.gz RPXSFCUZJFXSHY-UHFFFAOYSA-N 0 0 416.266 2.521 50 5 HFBARN CC[C@H](c1nc2c3cnn(-c4ccccc4)c3ncn2n1)n1nc([N+](=O)[O-])cc1C ZINC000002809462 568811957 /nfs/dbraw/zinc/81/19/57/568811957.db2.gz AANXOPFDKMDGRP-OAHLLOKOSA-N 0 0 403.406 2.876 50 5 HFBARN O=C1Nc2ccc([N+](=O)[O-])cc2O[C@H]1CCN1CCN(c2ccccc2F)CC1 ZINC000063110731 568824427 /nfs/dbraw/zinc/82/44/27/568824427.db2.gz AGBMABXDVFVTEF-SFHVURJKSA-N 0 0 400.410 2.646 50 5 HFBARN CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN(C)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000057373614 568830130 /nfs/dbraw/zinc/83/01/30/568830130.db2.gz BYBVQTQGZWHHIR-LJQANCHMSA-N 0 0 403.866 2.997 50 5 HFBARN COc1cc([N+](=O)[O-])ccc1NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 ZINC000012625628 568878319 /nfs/dbraw/zinc/87/83/19/568878319.db2.gz VZBDFUSNSQHLRC-UHFFFAOYSA-N 0 0 422.323 2.914 50 5 HFBARN O=C(Nc1cc([N+](=O)[O-])ccc1F)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000003358797 568887381 /nfs/dbraw/zinc/88/73/81/568887381.db2.gz PMEJDGIFDGWVHY-UHFFFAOYSA-N 0 0 413.452 2.835 50 5 HFBARN CC(C)(C)c1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000003382113 568892721 /nfs/dbraw/zinc/89/27/21/568892721.db2.gz GTMXHTNHCVYHNL-UHFFFAOYSA-N 0 0 413.430 2.804 50 5 HFBARN NC(=O)[C@@H]1CCCN1Cc1ccccc1NC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 ZINC000058343991 568912836 /nfs/dbraw/zinc/91/28/36/568912836.db2.gz RVPGNXPDAMQBRN-SFHVURJKSA-N 0 0 407.430 2.778 50 5 HFBARN C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)C1=O ZINC000003593765 568918359 /nfs/dbraw/zinc/91/83/59/568918359.db2.gz ZJVBTQLTIWYKOP-GOSISDBHSA-N 0 0 402.794 2.654 50 5 HFBARN O=C1C[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1 ZINC000003619771 568919989 /nfs/dbraw/zinc/91/99/89/568919989.db2.gz XWVBLRRMMCHTJB-PIGZYNQJSA-N 0 0 406.391 2.676 50 5 HFBARN CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004084611 568939955 /nfs/dbraw/zinc/93/99/55/568939955.db2.gz NNOABDCGCPDYKB-UHFFFAOYSA-N 0 0 414.414 2.930 50 5 HFBARN CC(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004142561 568946204 /nfs/dbraw/zinc/94/62/04/568946204.db2.gz LTAJSQLTORSAHL-OOSNJVJTSA-N 0 0 421.446 2.538 50 5 HFBARN COc1ccc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000012773085 568952592 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ZINC000012998165 569406134 /nfs/dbraw/zinc/40/61/34/569406134.db2.gz QAEGDXZGFAUYAT-UHFFFAOYSA-N 0 0 402.436 2.561 50 5 HFBARN Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2)c1C ZINC000013074517 569408429 /nfs/dbraw/zinc/40/84/29/569408429.db2.gz YBWMVKBGKSOJTI-UHFFFAOYSA-N 0 0 419.821 2.777 50 5 HFBARN Cn1cnnc1Sc1ccc(C(=O)Oc2ccc3c(c2)OCO3)cc1[N+](=O)[O-] ZINC000013135220 569409743 /nfs/dbraw/zinc/40/97/43/569409743.db2.gz HWOOCBHVCVVRSS-UHFFFAOYSA-N 0 0 400.372 2.822 50 5 HFBARN O=C(Nc1c2c(nn1-c1ccc(F)cc1)C[S@](=O)C2)c1ccccc1[N+](=O)[O-] ZINC000002456821 569410741 /nfs/dbraw/zinc/41/07/41/569410741.db2.gz WWNOFPXJUBCKMA-NDEPHWFRSA-N 0 0 400.391 2.934 50 5 HFBARN CC(C)CCO[C@@H]1CCN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C1 ZINC000079049055 569425471 /nfs/dbraw/zinc/42/54/71/569425471.db2.gz INNWFRBBCDHYQE-MRXNPFEDSA-N 0 0 405.451 2.947 50 5 HFBARN C[C@@H](O)C[C@H](CNC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000079104842 569427630 /nfs/dbraw/zinc/42/76/30/569427630.db2.gz IIGVKBXENOVMRY-VQIMIIECSA-N 0 0 413.474 2.716 50 5 HFBARN CCOc1ccccc1CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000019854138 569431050 /nfs/dbraw/zinc/43/10/50/569431050.db2.gz HRQVZPPCXVAZEN-UHFFFAOYSA-N 0 0 405.476 2.500 50 5 HFBARN C[C@@H](OC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000008760522 571112226 /nfs/dbraw/zinc/11/22/26/571112226.db2.gz JLKPTUHKOONACC-GDBMZVCRSA-N 0 0 411.414 2.514 50 5 HFBARN CCOCCCN(CC(F)(F)F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC ZINC000040123000 571178809 /nfs/dbraw/zinc/17/88/09/571178809.db2.gz VQJKDWRCFVRRAW-UHFFFAOYSA-N 0 0 400.375 2.583 50 5 HFBARN CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)N(C)c1ccccc1 ZINC000040127941 571179412 /nfs/dbraw/zinc/17/94/12/571179412.db2.gz JFCMPRXLMAWAAU-UHFFFAOYSA-N 0 0 424.413 2.999 50 5 HFBARN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)C(=O)N1C1CCCCC1 ZINC000008974775 571197842 /nfs/dbraw/zinc/19/78/42/571197842.db2.gz AFNXLSQGTMEUTP-DYESRHJHSA-N 0 0 412.446 2.517 50 5 HFBARN COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)cc1 ZINC000008987835 571206221 /nfs/dbraw/zinc/20/62/21/571206221.db2.gz GPNQBCJMOOOWLA-UHFFFAOYSA-N 0 0 422.397 2.656 50 5 HFBARN COc1cc(/C=C2\NC(=S)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000009296716 571245999 /nfs/dbraw/zinc/24/59/99/571245999.db2.gz OMDUEQZJHOAMNO-IZZDOVSWSA-N 0 0 416.371 2.649 50 5 HFBARN CS(=O)(=O)c1cccc(-c2nnc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000009707630 571280665 /nfs/dbraw/zinc/28/06/65/571280665.db2.gz WCJXMZGAMQLIMS-CMDGGOBGSA-N 0 0 414.399 2.700 50 5 HFBARN CS(=O)(=O)c1ccc(-c2nnc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)o2)cc1 ZINC000009707662 571280821 /nfs/dbraw/zinc/28/08/21/571280821.db2.gz AUXUSAABEHDYGC-BJMVGYQFSA-N 0 0 414.399 2.700 50 5 HFBARN O=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)c2c1Nc1nnnn1[C@H]2c1ccc(F)cc1 ZINC000010296241 571299536 /nfs/dbraw/zinc/29/95/36/571299536.db2.gz YCSVEDZFFOBPPG-INIZCTEOSA-N 0 0 406.337 2.578 50 5 HFBARN O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1 ZINC000001115731 132237606 /nfs/dbraw/zinc/23/76/06/132237606.db2.gz QKTCHIVRTCUMSO-UHFFFAOYSA-N 0 0 412.446 2.520 50 5 HFBARN Cc1ccc(N2CN=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n3C2)cc1Cl ZINC000001311682 132243889 /nfs/dbraw/zinc/24/38/89/132243889.db2.gz VWCCINPJTNGYQK-IUXPMGMMSA-N 0 0 414.874 2.663 50 5 HFBARN O=C1C=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1cccc(Cl)c1 ZINC000003878553 132269013 /nfs/dbraw/zinc/26/90/13/132269013.db2.gz PLSGFVPWIDXJMI-UHFFFAOYSA-N 0 0 412.833 2.828 50 5 HFBARN O=[N+]([O-])c1ccc(N2CCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000004162517 132272236 /nfs/dbraw/zinc/27/22/36/132272236.db2.gz SIZIDQQOUNAOIV-UHFFFAOYSA-N 0 0 416.503 2.706 50 5 HFBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c4cccnc43)CC2)cc1 ZINC000004406377 132276481 /nfs/dbraw/zinc/27/64/81/132276481.db2.gz OCDVQPPBFQQCJJ-UHFFFAOYSA-N 0 0 412.471 2.962 50 5 aggregator HFBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(NCc3ccccc3)nn2)CC1 ZINC000004583169 132279318 /nfs/dbraw/zinc/27/93/18/132279318.db2.gz IJBLWLPVIKEQJJ-UHFFFAOYSA-N 0 0 418.457 2.959 50 5 HFBARN O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000004663523 132281573 /nfs/dbraw/zinc/28/15/73/132281573.db2.gz VCOWKRGDLJBRFN-UHFFFAOYSA-N 0 0 403.822 2.982 50 5 HFBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000012514774 132361220 /nfs/dbraw/zinc/36/12/20/132361220.db2.gz GAXRPARKGWRJAP-UHFFFAOYSA-N 0 0 412.471 2.962 50 5 HFBARN CCc1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 ZINC000012527323 132361878 /nfs/dbraw/zinc/36/18/78/132361878.db2.gz SWTLYKQQYNNISQ-UHFFFAOYSA-N 0 0 413.430 2.789 50 5 HFBARN O=C(C[C@@H]1Sc2ccccc2NC1=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012593081 132364744 /nfs/dbraw/zinc/36/47/44/132364744.db2.gz ZSBJFIZTTWQGQZ-SFHVURJKSA-N 0 0 412.471 2.747 50 5 HFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O ZINC000012795939 132367388 /nfs/dbraw/zinc/36/73/88/132367388.db2.gz ANMBCZCWVAMRKJ-UHFFFAOYSA-N 0 0 405.432 2.568 50 5 HFBARN O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1 ZINC000028940836 132494427 /nfs/dbraw/zinc/49/44/27/132494427.db2.gz ZQKLHYSEGAVSGB-UHFFFAOYSA-N 0 0 400.822 2.624 50 5 HFBARN COCCOc1cc([N+](=O)[O-])c(C(=O)N[C@@H]2CCOc3ccccc32)cc1OC ZINC000032854570 524040804 /nfs/dbraw/zinc/04/08/04/524040804.db2.gz SXMLZYBJSVSXLM-OAHLLOKOSA-N 0 0 402.403 2.882 50 5 HFBARN COc1ccc(NC(=O)Cn2c3cc([N+](=O)[O-])ccc3nc(N3CCCC3)c2=O)cc1 ZINC000032855931 524527693 /nfs/dbraw/zinc/52/76/93/524527693.db2.gz JKQQECZZBYSMJM-UHFFFAOYSA-N 0 0 423.429 2.552 50 5 HFBARN Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2[nH]nc3ccc([N+](=O)[O-])cc32)cc1 ZINC000032238639 525760542 /nfs/dbraw/zinc/76/05/42/525760542.db2.gz LIEMATUOCHRIIZ-LJQANCHMSA-N 0 0 409.446 2.583 50 5 HFBARN O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)Nc1ccc(F)cc1F ZINC000025357356 526914554 /nfs/dbraw/zinc/91/45/54/526914554.db2.gz LVCSHJHQOBUZTG-UHFFFAOYSA-N 0 0 421.356 2.505 50 5 HFBARN COCCCn1c(=O)c2c(=O)c3ccccc3n(C)c2nc1-c1ccc(OC)cc1 ZINC000002441301 557711889 /nfs/dbraw/zinc/71/18/89/557711889.db2.gz QJUOHYRKJZIGSB-UHFFFAOYSA-N 0 0 405.454 2.961 50 5 HFBARN O=[N+]([O-])c1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000019800171 558285323 /nfs/dbraw/zinc/28/53/23/558285323.db2.gz ORWYAHKQGSPFHL-UHFFFAOYSA-N 0 0 400.460 2.838 50 5 HFBARN O=C(NCCO)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccccc1 ZINC000004498003 558611856 /nfs/dbraw/zinc/61/18/56/558611856.db2.gz RVTHZIYRQCCMLK-RGEXLXHISA-N 0 0 421.409 2.734 50 5 HFBARN Cc1ccc([N+](=O)[O-])cc1NCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000011117794 558837397 /nfs/dbraw/zinc/83/73/97/558837397.db2.gz JJMRCPXRMWGWED-KRWDZBQOSA-N 0 0 403.460 2.535 50 5 HFBARN Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4o3)CC2)cc1[N+](=O)[O-] ZINC000004602623 558846005 /nfs/dbraw/zinc/84/60/05/558846005.db2.gz YMCADCGDKDMBEY-UHFFFAOYSA-N 0 0 402.432 2.555 50 5 HFBARN CC(=O)Nc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000004618787 558852581 /nfs/dbraw/zinc/85/25/81/558852581.db2.gz HSCXZLBHHZQLGB-UHFFFAOYSA-N 0 0 412.855 2.597 50 5 HFBARN Cc1c(Br)c([N+](=O)[O-])nn1[C@@H](C)C(=O)NCc1nc2ccccc2[nH]1 ZINC000004625267 558888605 /nfs/dbraw/zinc/88/86/05/558888605.db2.gz GFRZFWBAGDRZQN-VIFPVBQESA-N 0 0 407.228 2.616 50 5 HFBARN CCOC(=O)C1=C(COc2ccc(F)cc2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004689240 558893693 /nfs/dbraw/zinc/89/36/93/558893693.db2.gz TURJFLIJLWDLHT-SFHVURJKSA-N 0 0 415.377 2.984 50 5 HFBARN Cc1c(NCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)cccc1[N+](=O)[O-] ZINC000011260142 559014830 /nfs/dbraw/zinc/01/48/30/559014830.db2.gz JWNHJVQFUHLVTA-INIZCTEOSA-N 0 0 403.460 2.535 50 5 HFBARN CCOc1cc([N+](=O)[O-])c(C(=O)NCC(C)(C)N2C[C@@H](C)O[C@@H](C)C2)cc1OC ZINC000023181854 559031613 /nfs/dbraw/zinc/03/16/13/559031613.db2.gz VZCOZVGQCRJLJL-OKILXGFUSA-N 0 0 409.483 2.620 50 5 HFBARN Cc1c(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cccc1[N+](=O)[O-] ZINC000011450822 559076761 /nfs/dbraw/zinc/07/67/61/559076761.db2.gz KWAQUWQSSKYAOF-UHFFFAOYSA-N 0 0 409.489 2.548 50 5 HFBARN COc1cc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)c([N+](=O)[O-])cc1OC ZINC000011613700 559114122 /nfs/dbraw/zinc/11/41/22/559114122.db2.gz SISIBDMSSWAWHN-UHFFFAOYSA-N 0 0 420.385 2.969 50 5 HFBARN CCOC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCc2ccccc2)c1=N ZINC000100448833 559135374 /nfs/dbraw/zinc/13/53/74/559135374.db2.gz AHEBUSYVQNGHQU-UHFFFAOYSA-N 0 0 402.454 2.856 50 5 HFBARN Cc1ccc(C)c2[nH]c(=O)c(CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc12 ZINC000004873750 559194787 /nfs/dbraw/zinc/19/47/87/559194787.db2.gz NOBKWRPWBOPGHH-UHFFFAOYSA-N 0 0 401.444 2.574 50 5 HFBARN CCc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000005046865 559236688 /nfs/dbraw/zinc/23/66/88/559236688.db2.gz HDQUDSRSIYLPSC-LJQANCHMSA-N 0 0 402.472 2.987 50 5 HFBARN O=C(CF)N[C@@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000005127441 559247756 /nfs/dbraw/zinc/24/77/56/559247756.db2.gz SXQLZTJNLWGRIZ-VIFPVBQESA-N 0 0 403.650 2.663 50 5 HFBARN COc1ccc(N2C[C@H](C(=O)OCc3cccc([N+](=O)[O-])c3)CC2=O)c(OC)c1 ZINC000011834102 559260870 /nfs/dbraw/zinc/26/08/70/559260870.db2.gz ARNWWWSRTFJHQH-CQSZACIVSA-N 0 0 400.387 2.708 50 5 HFBARN Cc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccc([N+](=O)[O-])o2)n1 ZINC000011854491 559262213 /nfs/dbraw/zinc/26/22/13/559262213.db2.gz KTUGDESXITUGFM-UHFFFAOYSA-N 0 0 412.387 2.746 50 5 HFBARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)NC(=O)N1C ZINC000002941482 560188443 /nfs/dbraw/zinc/18/84/43/560188443.db2.gz GUFKDOZSNUQIAS-QGZVFWFLSA-N 0 0 403.391 2.779 50 5 in-vitro HFBARN CCn1ccnc1CN1CCN(C(=O)c2cc(SC)ccc2[N+](=O)[O-])C[C@@H]1C ZINC000078806580 560540691 /nfs/dbraw/zinc/54/06/91/560540691.db2.gz ZWBGBTIQRXKMBU-AWEZNQCLSA-N 0 0 403.508 2.880 50 5 HFBARN CCOC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(Cc2ccc(C)cc2)c1=N ZINC000100851439 560760038 /nfs/dbraw/zinc/76/00/38/560760038.db2.gz HZYMTQVJOSXODI-UHFFFAOYSA-N 0 0 402.454 2.971 50 5 HFBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2C1=O ZINC000101314626 560791646 /nfs/dbraw/zinc/79/16/46/560791646.db2.gz GNNCAMFHTUDLJS-ZBFHGGJFSA-N 0 0 401.762 2.549 50 5 HFBARN CC(C)CN(CC(C)C)C(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000005708581 560804771 /nfs/dbraw/zinc/80/47/71/560804771.db2.gz CYQHNXMATVFRCK-UHFFFAOYSA-N 0 0 421.494 2.729 50 5 HFBARN O=C1[C@@H]2ON=C(c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccccc1C(F)(F)F ZINC000103582663 560843605 /nfs/dbraw/zinc/84/36/05/560843605.db2.gz MDEYYKNAFIBUDY-UKRRQHHQSA-N 0 0 405.288 2.906 50 5 HFBARN O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCNC(=O)C[C@@H]1c1ccccc1 ZINC000047229264 560885152 /nfs/dbraw/zinc/88/51/52/560885152.db2.gz ZKINDVMGQKCJDH-LJQANCHMSA-N 0 0 408.458 2.898 50 5 HFBARN COCCNc1ccc(C(=O)N(C)C[C@H]2COc3ccccc3O2)cc1[N+](=O)[O-] ZINC000024660446 568456206 /nfs/dbraw/zinc/45/62/06/568456206.db2.gz ZECOOXFACQFSPT-HNNXBMFYSA-N 0 0 401.419 2.565 50 5 HFBARN CCN(CC)S(=O)(=O)c1ccc(OCc2cccc(C(=O)OC)c2)c([N+](=O)[O-])c1 ZINC000024706999 568457059 /nfs/dbraw/zinc/45/70/59/568457059.db2.gz SGSPXIZIBCLSFT-UHFFFAOYSA-N 0 0 422.459 2.991 50 5 HFBARN Cc1nn(Cc2ccc(C(=O)N3NC(C)=C[C@@]3(O)C(F)(F)F)o2)c(C)c1[N+](=O)[O-] ZINC000000653656 568457654 /nfs/dbraw/zinc/45/76/54/568457654.db2.gz FUHDQGAGIQCGHN-OAHLLOKOSA-N 0 0 415.328 2.522 50 5 HFBARN CCc1cccc(N2C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2=O)c1 ZINC000024864490 568472908 /nfs/dbraw/zinc/47/29/08/568472908.db2.gz HTDFAWDQPCYOLA-SFHVURJKSA-N 0 0 422.485 2.859 50 5 HFBARN CCOC(=O)c1c2c(sc1NC(=O)c1ccc([N+](=O)[O-])o1)CN(C(C)=O)CC2 ZINC000012378158 568551403 /nfs/dbraw/zinc/55/14/03/568551403.db2.gz MNAIBLICVQWZRE-UHFFFAOYSA-N 0 0 407.404 2.583 50 5 HFBARN COc1ccc(-c2nc3n(n2)[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2C)C(=O)N3)cc1 ZINC000020728778 568640580 /nfs/dbraw/zinc/64/05/80/568640580.db2.gz APXZOSXIEMMISZ-INIZCTEOSA-N 0 0 422.401 2.692 50 5 HFBARN C[C@@H](OC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000021128949 568670228 /nfs/dbraw/zinc/67/02/28/568670228.db2.gz STTQBJGMBDPSMP-GFCCVEGCSA-N 0 0 419.821 2.939 50 5 HFBARN C[C@@H]1CN(C(=O)COc2c3cc(Br)ccc3ncc2[N+](=O)[O-])C[C@H](C)O1 ZINC000096003402 568681876 /nfs/dbraw/zinc/68/18/76/568681876.db2.gz YXZZTKVIISIDSB-PHIMTYICSA-N 0 0 424.251 2.920 50 5 HFBARN COc1ccc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c(OC)c1OC ZINC000000865249 568713630 /nfs/dbraw/zinc/71/36/30/568713630.db2.gz FMLSXOUOHKSXBC-UHFFFAOYSA-N 0 0 401.463 2.938 50 5 HFBARN COc1cc(OC)c(OC)cc1CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000000865169 568713657 /nfs/dbraw/zinc/71/36/57/568713657.db2.gz ZPIYOUKRDROBQM-UHFFFAOYSA-N 0 0 401.463 2.938 50 5 HFBARN C[C@@H](OC(=O)Cc1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000025112998 568750070 /nfs/dbraw/zinc/75/00/70/568750070.db2.gz DXCMTBIJRZSOKJ-CQSZACIVSA-N 0 0 411.414 2.835 50 5 HFBARN O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(Cc2ccccc2)CC1 ZINC000021867045 568755072 /nfs/dbraw/zinc/75/50/72/568755072.db2.gz UVGRFRXYXWMCLI-UHFFFAOYSA-N 0 0 417.849 2.749 50 5 HFBARN O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)CCC1=O)c1ccc([N+](=O)[O-])cc1 ZINC000001050716 568764856 /nfs/dbraw/zinc/76/48/56/568764856.db2.gz MOTMVVUXAOZZRS-UHFFFAOYSA-N 0 0 415.789 2.637 50 5 HFBARN COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000001059952 568765071 /nfs/dbraw/zinc/76/50/71/568765071.db2.gz KJTICCGTULXRMY-UHFFFAOYSA-N 0 0 404.375 2.864 50 5 HFBARN CCc1ccccc1N(CC(=O)Nc1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000001141490 568772247 /nfs/dbraw/zinc/77/22/47/568772247.db2.gz WSJHSYBXOMRMHK-UHFFFAOYSA-N 0 0 407.448 2.571 50 5 HFBARN C[C@H](C(=O)Nc1ccc(Br)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001150177 568774085 /nfs/dbraw/zinc/77/40/85/568774085.db2.gz HPVUFWIICVGCIM-SECBINFHSA-N 0 0 418.203 2.981 50 5 HFBARN CNS(=O)(=O)c1ccc2nc(NC(=O)c3cccc([N+](=O)[O-])c3C)sc2c1 ZINC000002694816 568801052 /nfs/dbraw/zinc/80/10/52/568801052.db2.gz 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Cc1nn(CC(=O)Nc2ccc(I)cc2C)c(C)c1[N+](=O)[O-] ZINC000002884715 568814198 /nfs/dbraw/zinc/81/41/98/568814198.db2.gz SWSRLBNRRQARDR-UHFFFAOYSA-N 0 0 414.203 2.960 50 5 HFBARN O=[N+]([O-])c1ccc(-c2ncn(CN3CCN(CCOc4ccccc4)CC3)n2)cc1 ZINC000029499748 568827149 /nfs/dbraw/zinc/82/71/49/568827149.db2.gz YTVMIBBSKYAUBR-UHFFFAOYSA-N 0 0 408.462 2.507 50 5 HFBARN Cc1cccc(CNC(=O)c2[nH]nc3c2CN(C(=O)c2ccc([N+](=O)[O-])cc2)CC3)c1 ZINC000034789952 568827415 /nfs/dbraw/zinc/82/74/15/568827415.db2.gz NQQZDYSAQKRRJR-UHFFFAOYSA-N 0 0 419.441 2.755 50 5 HFBARN Cc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1C ZINC000006033133 568835902 /nfs/dbraw/zinc/83/59/02/568835902.db2.gz ODAOHTVTBBDHEC-ZDUSSCGKSA-N 0 0 410.382 2.622 50 5 HFBARN CC(C)(C)n1nc2c(c1NC(=O)c1cc([N+](=O)[O-])ccc1Cl)CS(=O)(=O)C2 ZINC000003008414 568837044 /nfs/dbraw/zinc/83/70/44/568837044.db2.gz RWRRWICJOOQGCR-UHFFFAOYSA-N 0 0 412.855 2.880 50 5 HFBARN C[C@H](C(=O)NCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 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Cc1ccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1[N+](=O)[O-] ZINC000013986709 559110053 /nfs/dbraw/zinc/11/00/53/559110053.db2.gz WNJZMJJPPFTHSQ-MRXNPFEDSA-N 0 0 422.441 2.961 50 5 HFBARN C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000014139644 559153605 /nfs/dbraw/zinc/15/36/05/559153605.db2.gz SKKPYKSSRYOHPX-CQSZACIVSA-N 0 0 409.446 2.902 50 5 HFBARN O=C(c1ccc(O)cc1)C1CCN(C(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1 ZINC000014199552 559156415 /nfs/dbraw/zinc/15/64/15/559156415.db2.gz IUFNBZMMJKRKPR-UHFFFAOYSA-N 0 0 412.398 2.807 50 5 HFBARN N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1 ZINC000100560171 559227453 /nfs/dbraw/zinc/22/74/53/559227453.db2.gz PXRYIQIOPUQBLS-UHFFFAOYSA-N 0 0 414.469 2.569 50 5 HFBARN O=C(c1cc(-n2cnnc2)ccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000005050733 559237329 /nfs/dbraw/zinc/23/73/29/559237329.db2.gz WLJCRKIEHTZBAE-UHFFFAOYSA-N 0 0 412.837 2.791 50 5 HFBARN COCCCn1c(=N)c(C(=O)NC2CCCCC2)cc2c1nc1ccc(C)cn1c2=O 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COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1[N+](=O)[O-] ZINC000001132102 568773245 /nfs/dbraw/zinc/77/32/45/568773245.db2.gz GQGNBMZINGQLCQ-UHFFFAOYSA-N 0 0 407.448 2.933 50 5 HFBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@H]1CCCN1C(=O)c1cccs1 ZINC000002658965 568798485 /nfs/dbraw/zinc/79/84/85/568798485.db2.gz BDOGOOHUUNZKQI-OAHLLOKOSA-N 0 0 418.427 2.871 50 5 HFBARN Cc1nn(C)c(C)c1CN(C)C(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)o1 ZINC000002778109 568808153 /nfs/dbraw/zinc/80/81/53/568808153.db2.gz ADCZQRGTZNBXSY-UHFFFAOYSA-N 0 0 400.439 2.672 50 5 HFBARN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1c(C)cc(C)cc1C)S(C)(=O)=O ZINC000002890356 568814774 /nfs/dbraw/zinc/81/47/74/568814774.db2.gz MSXSLYPGXQAVRU-UHFFFAOYSA-N 0 0 421.475 2.933 50 5 HFBARN COC(=O)CCSc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-] ZINC000015210503 568818704 /nfs/dbraw/zinc/81/87/04/568818704.db2.gz LFXKRVLUHNQHGB-UHFFFAOYSA-N 0 0 402.494 2.815 50 5 HFBARN COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccccc1[N+](=O)[O-] ZINC000001190931 568822816 /nfs/dbraw/zinc/82/28/16/568822816.db2.gz IDVNMDAFOIXAGD-UHFFFAOYSA-N 0 0 402.428 2.830 50 5 HFBARN CC(=O)[C@H](Cc1ccccc1)NC(=O)CN(C)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000057373616 568830145 /nfs/dbraw/zinc/83/01/45/568830145.db2.gz BYBVQTQGZWHHIR-IBGZPJMESA-N 0 0 403.866 2.997 50 5 HFBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)N1CCc2ccccc2C1 ZINC000005972269 568833596 /nfs/dbraw/zinc/83/35/96/568833596.db2.gz SVJWHXJAVHMJSM-UHFFFAOYSA-N 0 0 409.442 2.937 50 5 HFBARN O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1cccc([N+](=O)[O-])c1 ZINC000003009280 568837061 /nfs/dbraw/zinc/83/70/61/568837061.db2.gz IYFDSJPQRCICAI-UHFFFAOYSA-N 0 0 416.390 2.600 50 5 HFBARN Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2[N+](=O)[O-])CS(=O)(=O)C3)cc1 ZINC000003008542 568837114 /nfs/dbraw/zinc/83/71/14/568837114.db2.gz FRNGHDHKJUSRMU-UHFFFAOYSA-N 0 0 412.427 2.770 50 5 HFBARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(NC)c([N+](=O)[O-])c1 ZINC000057464780 568838531 /nfs/dbraw/zinc/83/85/31/568838531.db2.gz YWHZQYOWPRVVJX-UHFFFAOYSA-N 0 0 403.435 2.998 50 5 HFBARN O=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000003017523 568838728 /nfs/dbraw/zinc/83/87/28/568838728.db2.gz MMAFSOFFXOLCIR-UHFFFAOYSA-N 0 0 410.835 2.553 50 5 HFBARN COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)cc1[N+](=O)[O-] ZINC000012550634 568853304 /nfs/dbraw/zinc/85/33/04/568853304.db2.gz VLLOOTIXKLLYQB-ZDUSSCGKSA-N 0 0 402.432 2.829 50 5 HFBARN COc1cccc([C@@H](Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c2nccn2C)c1 ZINC000012551337 568853484 /nfs/dbraw/zinc/85/34/84/568853484.db2.gz NQMHMDYXZVSRMB-GOSISDBHSA-N 0 0 416.459 2.942 50 5 HFBARN COC(=O)c1cc(C(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)cc([N+](=O)[O-])c1 ZINC000003219551 568863176 /nfs/dbraw/zinc/86/31/76/568863176.db2.gz PGAYLTJYDJOOIH-UHFFFAOYSA-N 0 0 422.777 2.839 50 5 HFBARN C[C@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000003302822 568877174 /nfs/dbraw/zinc/87/71/74/568877174.db2.gz WQBNDGJCLICCGD-NSHDSACASA-N 0 0 414.399 2.536 50 5 HFBARN C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1cc([N+](=O)[O-])ccc1F)C2=O ZINC000003336260 568882853 /nfs/dbraw/zinc/88/28/53/568882853.db2.gz XNPSWGZYKSTYKE-WYRIXSBYSA-N 0 0 406.414 2.809 50 5 HFBARN Cc1ccc(-n2ncc3c2ncn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c3=O)c(C)c1 ZINC000015391362 568885185 /nfs/dbraw/zinc/88/51/85/568885185.db2.gz YABJVJUJJHUSFR-UHFFFAOYSA-N 0 0 418.413 2.746 50 5 HFBARN O=C1CCCC(=O)N1c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000058102159 568886180 /nfs/dbraw/zinc/88/61/80/568886180.db2.gz JXJGGRZMGZMTBJ-UHFFFAOYSA-N 0 0 408.458 2.961 50 5 HFBARN Cc1cn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c(=O)n1-c1cccc([N+](=O)[O-])c1 ZINC000058132590 568889963 /nfs/dbraw/zinc/88/99/63/568889963.db2.gz DCYUDAZUUGUMFB-UHFFFAOYSA-N 0 0 412.358 2.679 50 5 HFBARN COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)c([N+](=O)[O-])cc1OC ZINC000003411974 568898248 /nfs/dbraw/zinc/89/82/48/568898248.db2.gz WBUDBFFWKWNHJD-LBPRGKRZSA-N 0 0 417.418 2.862 50 5 HFBARN C[C@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NCCC1=CCCCC1 ZINC000003425922 568900300 /nfs/dbraw/zinc/90/03/00/568900300.db2.gz REBYXHCNFHOUJZ-ZDUSSCGKSA-N 0 0 424.475 2.550 50 5 HFBARN O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000003433152 568902053 /nfs/dbraw/zinc/90/20/53/568902053.db2.gz JWCJHDNUOYGZOB-UHFFFAOYSA-N 0 0 408.292 2.842 50 5 HFBARN COc1ccc2nc(NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000003479247 568908383 /nfs/dbraw/zinc/90/83/83/568908383.db2.gz LULWWKSKVPISEH-UHFFFAOYSA-N 0 0 400.416 2.972 50 5 HFBARN O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000003502106 568910534 /nfs/dbraw/zinc/91/05/34/568910534.db2.gz YLOLSVKYZFBZPX-UHFFFAOYSA-N 0 0 402.428 2.762 50 5 HFBARN NC(=O)[C@H]1CCCN1Cc1ccccc1NC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 ZINC000058343990 568912851 /nfs/dbraw/zinc/91/28/51/568912851.db2.gz RVPGNXPDAMQBRN-GOSISDBHSA-N 0 0 407.430 2.778 50 5 HFBARN CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2F)C1=O ZINC000003596261 568918468 /nfs/dbraw/zinc/91/84/68/568918468.db2.gz FEGHIMNENHEMOR-HXUWFJFHSA-N 0 0 414.393 2.920 50 5 HFBARN CN(CC1CCCCC1)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000012736767 568925461 /nfs/dbraw/zinc/92/54/61/568925461.db2.gz SPJFLKKQJPBOKR-UHFFFAOYSA-N 0 0 410.540 2.547 50 5 HFBARN COC(=O)[C@@H](C)Oc1cc(O[C@@H](C)C(=O)OC)cc2oc3ccccc3c(=O)c12 ZINC000004083851 568939533 /nfs/dbraw/zinc/93/95/33/568939533.db2.gz RETDYBOPJHDCOD-NWDGAFQWSA-N 0 0 400.383 2.827 50 5 biogenic HFBARN CCn1c(=O)c2c(nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1)C[C@H](C)S2 ZINC000004107912 568943606 /nfs/dbraw/zinc/94/36/06/568943606.db2.gz AJBRTLYATZNCJM-JTQLQIEISA-N 0 0 406.489 2.939 50 5 HFBARN CC(C)CN1C[C@H](C(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)CC1=O ZINC000059253233 568948183 /nfs/dbraw/zinc/94/81/83/568948183.db2.gz LNOWHJJJIRVSFP-CQSZACIVSA-N 0 0 401.385 2.990 50 5 HFBARN COc1ccc(C2=N/C(=C/c3cc(OC)c(OC)c(OC)c3)C(=O)O2)cc1[N+](=O)[O-] ZINC000008209979 568982727 /nfs/dbraw/zinc/98/27/27/568982727.db2.gz SWAHCQNPWPBWDA-NTUHNPAUSA-N 0 0 414.370 2.974 50 5 HFBARN COc1cc(NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c(C)cc1[N+](=O)[O-] ZINC000006048896 568983845 /nfs/dbraw/zinc/98/38/45/568983845.db2.gz RRSQVLHCWOXXEK-UHFFFAOYSA-N 0 0 403.391 2.855 50 5 HFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 ZINC000008245852 568984707 /nfs/dbraw/zinc/98/47/07/568984707.db2.gz KAQAJZXFPQXFRU-CQSZACIVSA-N 0 0 401.394 2.772 50 5 HFBARN CCNC(=O)[C@H](C)NC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000008349062 568994904 /nfs/dbraw/zinc/99/49/04/568994904.db2.gz TZTZBFJVTQVPRH-HNNXBMFYSA-N 0 0 421.457 2.631 50 5 HFBARN O=c1c(Cl)cn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccc([N+](=O)[O-])cc1 ZINC000001514763 569009931 /nfs/dbraw/zinc/00/99/31/569009931.db2.gz AQMWDQFBXFOKHX-UHFFFAOYSA-N 0 0 416.777 2.576 50 5 HFBARN CC(C)c1cnc2c(c(=O)n(C)c(=O)n2C)c1SCc1cccc([N+](=O)[O-])c1 ZINC000015883513 569019389 /nfs/dbraw/zinc/01/93/89/569019389.db2.gz DSZMRUBRRSJFIV-UHFFFAOYSA-N 0 0 400.460 2.956 50 5 HFBARN CCNS(=O)(=O)c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2OC)cc1 ZINC000016346358 569031684 /nfs/dbraw/zinc/03/16/84/569031684.db2.gz OCICCFGKFUZQQR-UHFFFAOYSA-N 0 0 410.477 2.711 50 5 HFBARN COc1ccc([N+](=O)[O-])cc1CN1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000016427219 569048254 /nfs/dbraw/zinc/04/82/54/569048254.db2.gz IENSTXGVAJSCPC-UHFFFAOYSA-N 0 0 419.503 2.808 50 5 HFBARN CCN(CC)S(=O)(=O)c1ccc(OCc2nc(C(C)(C)C)no2)c([N+](=O)[O-])c1 ZINC000013001374 569049503 /nfs/dbraw/zinc/04/95/03/569049503.db2.gz ULMMPIMTSUCILL-UHFFFAOYSA-N 0 0 412.468 2.885 50 5 HFBARN CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001782167 569052680 /nfs/dbraw/zinc/05/26/80/569052680.db2.gz YJHAUVXPMAXODW-GOSISDBHSA-N 0 0 417.443 2.529 50 5 HFBARN Cc1csc(Sc2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2[N+](=O)[O-])n1 ZINC000006543014 569064748 /nfs/dbraw/zinc/06/47/48/569064748.db2.gz IDMXLIBKQBNQDZ-UHFFFAOYSA-N 0 0 406.489 2.848 50 5 HFBARN COc1cc(OC)cc(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1 ZINC000006552059 569065287 /nfs/dbraw/zinc/06/52/87/569065287.db2.gz ANQRPKVCVQOLRX-LLVKDONJSA-N 0 0 404.375 2.805 50 5 HFBARN COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCCCn1c(=O)[nH]c2ccccc21 ZINC000006607484 569071668 /nfs/dbraw/zinc/07/16/68/569071668.db2.gz UMOCZCQWMWFQAZ-UHFFFAOYSA-N 0 0 414.418 2.543 50 5 HFBARN Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)c(C)n1[C@@H](C)c1ccccc1 ZINC000027054158 569072146 /nfs/dbraw/zinc/07/21/46/569072146.db2.gz YIRPWSLNBSDTRI-AWEZNQCLSA-N 0 0 422.441 2.766 50 5 HFBARN COC[C@@H](C)NS(=O)(=O)c1ccc(NCc2ccccc2OC)c([N+](=O)[O-])c1 ZINC000006623554 569075148 /nfs/dbraw/zinc/07/51/48/569075148.db2.gz JVEYHKZRFWZRHA-CYBMUJFWSA-N 0 0 409.464 2.529 50 5 HFBARN O=C(NCC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000169678414 569126721 /nfs/dbraw/zinc/12/67/21/569126721.db2.gz UFGBLJSUQVPNNM-GGAORHGYSA-N 0 0 420.513 2.984 50 5 HFBARN Cc1ccc(C(=O)[C@H](C)OC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1C ZINC000007000089 569196902 /nfs/dbraw/zinc/19/69/02/569196902.db2.gz UTPHGZAYGATNIL-ZDUSSCGKSA-N 0 0 410.382 2.622 50 5 HFBARN Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3F)CC2=O)cc1 ZINC000007007612 569200459 /nfs/dbraw/zinc/20/04/59/569200459.db2.gz FEFGYTBPXSDOQF-ZDUSSCGKSA-N 0 0 415.377 2.577 50 5 HFBARN CCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)n1 ZINC000007420585 569237484 /nfs/dbraw/zinc/23/74/84/569237484.db2.gz YLEKOZBPHYSEDY-JXMROGBWSA-N 0 0 408.418 2.777 50 5 HFBARN C[C@H]1CN(c2ccc(C(=O)N3CC(Oc4ccc([N+](=O)[O-])cc4)C3)cn2)C[C@H](C)O1 ZINC000170605653 569244318 /nfs/dbraw/zinc/24/43/18/569244318.db2.gz KOILROGZMJLNSG-GJZGRUSLSA-N 0 0 412.446 2.507 50 5 HFBARN CC(C)C(=O)N1CCN(C(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000014042888 569258452 /nfs/dbraw/zinc/25/84/52/569258452.db2.gz XQKXRVRHRMJTAG-UHFFFAOYSA-N 0 0 416.400 2.742 50 5 HFBARN CC(C)C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc(-c2nc[nH]n2)no1 ZINC000089821071 569266550 /nfs/dbraw/zinc/26/65/50/569266550.db2.gz PBQSEJGAKCUOKW-GFCCVEGCSA-N 0 0 405.802 2.934 50 5 HFBARN CCOC(=O)C[C@H](C)CNc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-] ZINC000089969054 569270484 /nfs/dbraw/zinc/27/04/84/569270484.db2.gz RUGKQQOJPWOOCN-ZDUSSCGKSA-N 0 0 401.485 2.627 50 5 HFBARN Cc1cccc(N2C(=O)N(c3cccc([N+](=O)[O-])c3)[C@@H]3CS(=O)(=O)C[C@H]32)c1C ZINC000007718544 569302249 /nfs/dbraw/zinc/30/22/49/569302249.db2.gz YHYACIYGZHMSTF-QZTJIDSGSA-N 0 0 401.444 2.824 50 5 HFBARN O=c1c2c3nc4ccccc4nc3n(C[C@@H]3CCCO3)c2ncn1C[C@@H]1CCCO1 ZINC000002220725 569312934 /nfs/dbraw/zinc/31/29/34/569312934.db2.gz DJUCCVCQOMVAJM-GJZGRUSLSA-N 0 0 405.458 2.652 50 5 HFBARN CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002248101 569324481 /nfs/dbraw/zinc/32/44/81/569324481.db2.gz OPBYAXOIXCSMOC-UHFFFAOYSA-N 0 0 417.472 2.555 50 5 HFBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2C[C@@H]2CCCO2)c1=O 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CC[C@@H](C)n1c(=N)c(C(=O)NCc2ccco2)cc2c1nc1ccc(C)cn1c2=O ZINC000100811496 559268935 /nfs/dbraw/zinc/26/89/35/559268935.db2.gz RRIIJPSQOUXHFG-CQSZACIVSA-N 0 0 405.458 2.931 50 5 HFBARN O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1NC[C@H](CO)Cc1ccco1 ZINC000024205971 559278021 /nfs/dbraw/zinc/27/80/21/559278021.db2.gz ZXHBPMLKIMEMNB-SNVBAGLBSA-N 0 0 408.354 2.744 50 5 HFBARN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)[C@@H]1CCCN(c2ccc(-n3cccn3)nn2)C1 ZINC000062022768 560567345 /nfs/dbraw/zinc/56/73/45/560567345.db2.gz TWEKGCJFUVBPQG-CYBMUJFWSA-N 0 0 411.397 2.565 50 5 HFBARN CSc1nnc2c(n1)O[C@]1(Nc3ccccc3-2)C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000015015585 560779611 /nfs/dbraw/zinc/77/96/11/560779611.db2.gz LYAKRFNUDJMQAC-SFHVURJKSA-N 0 0 408.399 2.778 50 5 HFBARN O=[N+]([O-])c1ccc(NC[C@@H]2COc3ccccc3O2)c(S(=O)(=O)N2CCCC2)c1 ZINC000005693672 560786079 /nfs/dbraw/zinc/78/60/79/560786079.db2.gz QHFCNWBGMNBOQX-OAHLLOKOSA-N 0 0 419.459 2.631 50 5 HFBARN CCOC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(Cc2ccc(F)cc2)c1=N 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/nfs/dbraw/zinc/44/03/89/568440389.db2.gz QGQHCKAJQZZGBH-CQSZACIVSA-N 0 0 402.476 2.828 50 5 HFBARN CC[C@@H](C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1 ZINC000024771419 568462263 /nfs/dbraw/zinc/46/22/63/568462263.db2.gz IFRKMFCTPUGKNU-LJQANCHMSA-N 0 0 417.487 2.622 50 5 HFBARN C[C@@H]1CCc2c(sc3ncn(C[C@@H](O)COc4cccc([N+](=O)[O-])c4)c(=O)c23)C1 ZINC000024834119 568469848 /nfs/dbraw/zinc/46/98/48/568469848.db2.gz QBMNIJQMUARYLB-TZMCWYRMSA-N 0 0 415.471 2.931 50 5 HFBARN O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000000752978 568470666 /nfs/dbraw/zinc/47/06/66/568470666.db2.gz GXSWLKAMHSUMPC-UHFFFAOYSA-N 0 0 421.413 2.505 50 5 HFBARN CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1 ZINC000000844445 568531160 /nfs/dbraw/zinc/53/11/60/568531160.db2.gz ILQOPYNFADFQSM-SFHVURJKSA-N 0 0 411.370 2.695 50 5 HFBARN O=C(Nc1cccc(Cl)c1)c1ccc(N2CCN(CCO)CC2)c([N+](=O)[O-])c1 ZINC000020386260 568602303 /nfs/dbraw/zinc/60/23/03/568602303.db2.gz 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COCCn1c(SCc2ccc(C(N)=O)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000096289393 568719663 /nfs/dbraw/zinc/71/96/63/568719663.db2.gz QYOLADIOXQCMQC-UHFFFAOYSA-N 0 0 413.459 2.891 50 5 HFBARN C[C@@H](Nc1nc2ccc([N+](=O)[O-])cc2nc1N1CCOCC1)C(=O)OC(C)(C)C ZINC000096576713 568761437 /nfs/dbraw/zinc/76/14/37/568761437.db2.gz KWUUUSMSJPIYOO-GFCCVEGCSA-N 0 0 403.439 2.517 50 5 HFBARN Cc1cc(I)cnc1NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000001110004 568768717 /nfs/dbraw/zinc/76/87/17/568768717.db2.gz BGMAATVXQIIYRZ-UHFFFAOYSA-N 0 0 413.171 2.920 50 5 HFBARN CCOc1ccc(N([C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1 ZINC000001138445 568773520 /nfs/dbraw/zinc/77/35/20/568773520.db2.gz MWSIDYZRFQNBST-CYBMUJFWSA-N 0 0 407.448 2.787 50 5 HFBARN C[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001150562 568774065 /nfs/dbraw/zinc/77/40/65/568774065.db2.gz WJNNGOZYGXMDLC-JTQLQIEISA-N 0 0 416.773 2.659 50 5 HFBARN Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000001156980 568774412 /nfs/dbraw/zinc/77/44/12/568774412.db2.gz ITIUZSNIOMYOIO-UHFFFAOYSA-N 0 0 403.460 2.943 50 5 HFBARN COCCNc1ccc(C(=O)NC[C@H]2CC(c3ccc(C)cc3)=NO2)cc1[N+](=O)[O-] ZINC000225743952 568780327 /nfs/dbraw/zinc/78/03/27/568780327.db2.gz QTHQURTZQNWRGJ-QGZVFWFLSA-N 0 0 412.446 2.885 50 5 HFBARN Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 ZINC000002601675 568785429 /nfs/dbraw/zinc/78/54/29/568785429.db2.gz OFMVFPYIPLXWTQ-SNVBAGLBSA-N 0 0 405.480 2.804 50 5 HFBARN O=C(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1 ZINC000002685192 568800694 /nfs/dbraw/zinc/80/06/94/568800694.db2.gz RPTBRDUEGFQSTE-UHFFFAOYSA-N 0 0 402.432 2.944 50 5 HFBARN CC[C@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@H](c3ccccc3[N+](=O)[O-])N2C1=O ZINC000002702871 568801550 /nfs/dbraw/zinc/80/15/50/568801550.db2.gz OEMDJHNEOJSFJP-ZBFHGGJFSA-N 0 0 419.459 2.823 50 5 HFBARN CC[C@@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3ccccc3[N+](=O)[O-])N2C1=O ZINC000002702873 568801757 /nfs/dbraw/zinc/80/17/57/568801757.db2.gz 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COc1ccccc1NC(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057524840 568850314 /nfs/dbraw/zinc/85/03/14/568850314.db2.gz SBDDMXGVTVXMIK-UHFFFAOYSA-N 0 0 421.457 2.912 50 5 HFBARN COc1ccc([C@@H](Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c2nccn2C)cc1 ZINC000012551228 568853090 /nfs/dbraw/zinc/85/30/90/568853090.db2.gz ULWYHBKXISCCNF-GOSISDBHSA-N 0 0 416.459 2.942 50 5 HFBARN C[C@@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(F)cc1 ZINC000012641708 568885335 /nfs/dbraw/zinc/88/53/35/568885335.db2.gz BZBUXYWGBDLYMF-CYBMUJFWSA-N 0 0 409.439 2.928 50 5 HFBARN CCCc1ccc([C@@H](C)N(CC(N)=O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000058154959 568893071 /nfs/dbraw/zinc/89/30/71/568893071.db2.gz WWPGKDUECLLYBT-CQSZACIVSA-N 0 0 405.476 2.785 50 5 HFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1cccc(OC)c1OC ZINC000003397280 568895380 /nfs/dbraw/zinc/89/53/80/568895380.db2.gz RAAPICIDKSJRQO-LLVKDONJSA-N 0 0 404.375 2.805 50 5 HFBARN NC(=O)COc1cccc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c1 ZINC000012728150 568920884 /nfs/dbraw/zinc/92/08/84/568920884.db2.gz WEMKOYVKGRPWLD-UHFFFAOYSA-N 0 0 401.422 2.658 50 5 HFBARN CCN(CC)S(=O)(=O)c1cc(C(=O)N(C)[C@@H](C)c2cccc([N+](=O)[O-])c2)n(C)c1 ZINC000025834005 568922347 /nfs/dbraw/zinc/92/23/47/568922347.db2.gz QAKBIASUTUHZFW-AWEZNQCLSA-N 0 0 422.507 2.797 50 5 HFBARN CCc1ccccc1N1C[C@H](C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)CC1=O ZINC000059057115 568939203 /nfs/dbraw/zinc/93/92/03/568939203.db2.gz PPOYASDTDXRCNP-GOSISDBHSA-N 0 0 422.485 2.859 50 5 HFBARN CCc1ccc(CN(C(=O)c2ccccc2[N+](=O)[O-])[C@H]2CCS(=O)(=O)C2)cc1 ZINC000004318710 568962869 /nfs/dbraw/zinc/96/28/69/568962869.db2.gz CNKUWBKRDHKZDP-KRWDZBQOSA-N 0 0 402.472 2.987 50 5 HFBARN Cc1nn(Cc2ccccc2)c(C)c1CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012791367 568969030 /nfs/dbraw/zinc/96/90/30/568969030.db2.gz ADLRZLRWAROGIS-UHFFFAOYSA-N 0 0 400.460 2.935 50 5 HFBARN CCNC(=O)[C@@H](C)NC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000008349059 568994829 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50 5 HFBARN O=C(NCCc1ccccn1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000036392177 569167465 /nfs/dbraw/zinc/16/74/65/569167465.db2.gz GWFVKSNYSPYPQR-UHFFFAOYSA-N 0 0 416.865 2.854 50 5 HFBARN CN(C)c1ccc([N+](=O)[O-])cc1C(=O)N1CCC(C(=O)N2CCCCCC2)CC1 ZINC000006987471 569195899 /nfs/dbraw/zinc/19/58/99/569195899.db2.gz GAAFXAMQGBKETP-UHFFFAOYSA-N 0 0 402.495 2.916 50 5 HFBARN O=C(CCn1ccc2ccccc21)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c([N+](=O)[O-])ccc12 ZINC000524731326 569212292 /nfs/dbraw/zinc/21/22/92/569212292.db2.gz SUEASGXTWMXEDA-DOTOQJQBSA-N 0 0 406.442 2.747 50 5 biogenic HFBARN CCC1(CC)CN(C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)CC[S@@]1=O ZINC000170597570 569242099 /nfs/dbraw/zinc/24/20/99/569242099.db2.gz GCCUCPNVZRGLCO-NDEPHWFRSA-N 0 0 407.536 2.961 50 5 HFBARN O=C(CSc1nncs1)Nc1ccc([N+](=O)[O-])c(I)c1 ZINC000170617644 569247762 /nfs/dbraw/zinc/24/77/62/569247762.db2.gz ZDMRPDPDAYKMRM-UHFFFAOYSA-N 0 0 422.229 2.782 50 5 HFBARN CS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1[N+](=O)[O-] ZINC000014344207 569259603 /nfs/dbraw/zinc/25/96/03/569259603.db2.gz NBYRJNOYAHBNTP-UHFFFAOYSA-N 0 0 404.429 2.769 50 5 HFBARN O=C(Nc1n[nH]c2ccc([N+](=O)[O-])cc21)c1ccc(CS(=O)(=O)C(F)F)cc1 ZINC000089787933 569264540 /nfs/dbraw/zinc/26/45/40/569264540.db2.gz PNQHHMTVBBLWKT-UHFFFAOYSA-N 0 0 410.358 2.861 50 5 HFBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccccc3)N3CCC[C@H]23)C1O ZINC000002235998 569321521 /nfs/dbraw/zinc/32/15/21/569321521.db2.gz QWNBLHFUXGLTON-BTHPGYMESA-N 0 0 419.437 2.738 50 5 HFBARN CC[C@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3cccc([N+](=O)[O-])c3)N2C1=O ZINC000002256770 569326399 /nfs/dbraw/zinc/32/63/99/569326399.db2.gz JETDMZPPGFJUQQ-GDBMZVCRSA-N 0 0 419.459 2.823 50 5 HFBARN CNC(=O)[C@@H]1CCCN(C(=O)c2ccc(N3C[C@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)C1 ZINC000225420942 569395659 /nfs/dbraw/zinc/39/56/59/569395659.db2.gz IGYCEQWIDHMCAW-HLLBOEOZSA-N 0 0 402.495 2.675 50 5 HFBARN Cc1c(C(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)cccc1[N+](=O)[O-] ZINC000082055741 569403243 /nfs/dbraw/zinc/40/32/43/569403243.db2.gz WTSRMFGVNDBHJR-MHWRWJLKSA-N 0 0 412.427 2.765 50 5 HFBARN Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NCc2ccccc2CN2CCOCC2)c1C ZINC000012997513 569406291 /nfs/dbraw/zinc/40/62/91/569406291.db2.gz MPKIMUPPGOXAFP-UHFFFAOYSA-N 0 0 419.503 2.522 50 5 HFBARN COc1ccc(CN(C)CC(=O)Nc2cccc([N+](=O)[O-])c2C)c(OC)c1OC ZINC000013073286 569408487 /nfs/dbraw/zinc/40/84/87/569408487.db2.gz JIJYLSWSJOTEMI-UHFFFAOYSA-N 0 0 403.435 3.000 50 5 HFBARN CCCNS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000008562395 571081897 /nfs/dbraw/zinc/08/18/97/571081897.db2.gz JQCWTZHVLYGVJF-CYBMUJFWSA-N 0 0 407.448 2.689 50 5 HFBARN Cc1ccc(S(=O)(=O)CCC(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000008626364 571097263 /nfs/dbraw/zinc/09/72/63/571097263.db2.gz XJCSWNXGBBLROA-CQSZACIVSA-N 0 0 420.443 2.637 50 5 HFBARN C[C@H](OC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000008760521 571112114 /nfs/dbraw/zinc/11/21/14/571112114.db2.gz JLKPTUHKOONACC-GOEBONIOSA-N 0 0 411.414 2.514 50 5 HFBARN CCn1nnc2cc(C(=O)O[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)ccc21 ZINC000008943720 571169433 /nfs/dbraw/zinc/16/94/33/571169433.db2.gz QNJXPEKPWZQMML-LLVKDONJSA-N 0 0 413.390 2.552 50 5 HFBARN CN1CCN(C(=O)c2ccc(CNC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1 ZINC000040111497 571169505 /nfs/dbraw/zinc/16/95/05/571169505.db2.gz LKAVLRHBOJZNBW-UHFFFAOYSA-N 0 0 416.865 2.566 50 5 HFBARN CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3CC3[N+](=O)[O-])ccc2C)cc1 ZINC000040143709 571194129 /nfs/dbraw/zinc/19/41/29/571194129.db2.gz YDVFWTYSIQIQLG-IRXDYDNUSA-N 0 0 419.459 2.798 50 5 HFBARN C[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@H]2C1 ZINC000245257267 571220920 /nfs/dbraw/zinc/22/09/20/571220920.db2.gz YEPHOXHJHDAUQS-YDZGXFTCSA-N 0 0 414.462 2.824 50 5 HFBARN C[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=S)N(C4CC4)C3=O)[C@H]2C1 ZINC000245325533 571224573 /nfs/dbraw/zinc/22/45/73/571224573.db2.gz FOKAVCWXEQFMQC-GAFLKWJRSA-N 0 0 414.487 2.559 50 5 HFBARN COc1cc(-c2nnc(COC(=O)c3ccc([N+](=O)[O-])o3)o2)cc(OC)c1OC ZINC000009284649 571245154 /nfs/dbraw/zinc/24/51/54/571245154.db2.gz YVLRCBXUCAPBRL-UHFFFAOYSA-N 0 0 405.319 2.621 50 5 HFBARN O=c1[nH]nc(-c2cccc([N+](=O)[O-])c2)c2c1Nc1nnnn1[C@@H]2c1ccccc1F ZINC000010296565 571299629 /nfs/dbraw/zinc/29/96/29/571299629.db2.gz CDJCQUFSPMKPGJ-MRXNPFEDSA-N 0 0 406.337 2.578 50 5 HFBARN COc1cc(CNC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)ccc1OC(F)F ZINC000010441404 571302909 /nfs/dbraw/zinc/30/29/09/571302909.db2.gz AGRFUBLEWRXGSV-UHFFFAOYSA-N 0 0 410.329 2.906 50 5 HFBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1 ZINC000001140384 132238800 /nfs/dbraw/zinc/23/88/00/132238800.db2.gz CUMSDOSTSYUQBQ-IBGZPJMESA-N 0 0 422.485 2.796 50 5 HFBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1NC1CC1 ZINC000004543464 132278125 /nfs/dbraw/zinc/27/81/25/132278125.db2.gz DLYTVVDKWFGJLG-UHFFFAOYSA-N 0 0 416.503 2.821 50 5 HFBARN CCCOC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])o2)ccc1N1CCOCC1 ZINC000004712204 132285286 /nfs/dbraw/zinc/28/52/86/132285286.db2.gz SNFQOAGAHWFNCT-UHFFFAOYSA-N 0 0 403.391 2.844 50 5 HFBARN CC(C)Nc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000004740966 132286711 /nfs/dbraw/zinc/28/67/11/132286711.db2.gz MNNQYQDQRGSVFO-UHFFFAOYSA-N 0 0 404.492 2.926 50 5 HFBARN CC(C)NC(=O)c1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)c([N+](=O)[O-])c1 ZINC000032869665 519717236 /nfs/dbraw/zinc/71/72/36/519717236.db2.gz HUNXOCFRJPUHKW-UHFFFAOYSA-N 0 0 422.489 2.703 50 5 HFBARN O=[N+]([O-])c1ccc(N[C@@H]2CCc3ccccc32)c(S(=O)(=O)N2CCOCC2)c1 ZINC000032853525 527367587 /nfs/dbraw/zinc/36/75/87/527367587.db2.gz UJABCLCRSVIZGZ-QGZVFWFLSA-N 0 0 403.460 2.715 50 5 HFBARN COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1[N+](=O)[O-] ZINC000001114304 536734904 /nfs/dbraw/zinc/73/49/04/536734904.db2.gz UJPJHBBPRHNOEU-UHFFFAOYSA-N 0 0 416.459 2.567 50 5 HFBARN COCCCn1c(=O)c2ccc3c4nc5ccccc5n4c(=O)c4ccc(c1=O)c2c34 ZINC000004031816 557506220 /nfs/dbraw/zinc/50/62/20/557506220.db2.gz PSAGCNRZKVKNBY-UHFFFAOYSA-N 0 0 411.417 2.741 50 5 HFBARN COCCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OC)c(OC)c2)cc1OC ZINC000022021338 558458340 /nfs/dbraw/zinc/45/83/40/558458340.db2.gz GLHFSWRKOFNUSC-UHFFFAOYSA-N 0 0 406.391 2.898 50 5 HFBARN CCOc1ccc(N2C(=O)N(c3ccc([N+](=O)[O-])cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000004393693 558486202 /nfs/dbraw/zinc/48/62/02/558486202.db2.gz CXVXYZHGNMMEJP-ROUUACIJSA-N 0 0 417.443 2.606 50 5 HFBARN CCOc1ccc(N2C(=O)N(c3ccc([N+](=O)[O-])cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000004393695 558486298 /nfs/dbraw/zinc/48/62/98/558486298.db2.gz CXVXYZHGNMMEJP-QZTJIDSGSA-N 0 0 417.443 2.606 50 5 HFBARN O=C1CC2(CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)Oc2ccccc21 ZINC000004505671 558616389 /nfs/dbraw/zinc/61/63/89/558616389.db2.gz LXYHTTKBEZVOQE-UHFFFAOYSA-N 0 0 402.428 2.784 50 5 HFBARN CC[C@@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)NC[C@H]1CCN(c2ccc(F)cc2)C1 ZINC000072289311 558722559 /nfs/dbraw/zinc/72/25/59/558722559.db2.gz NNHJJRZLYXDTND-RHSMWYFYSA-N 0 0 418.473 2.609 50 5 HFBARN CC[C@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)N1C[C@@H](C)O[C@H](c2ccccc2)C1 ZINC000072289341 558722895 /nfs/dbraw/zinc/72/28/95/558722895.db2.gz BQGTWXFEMJVWKM-COXVUDFISA-N 0 0 401.467 2.816 50 5 HFBARN Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000004569698 558734692 /nfs/dbraw/zinc/73/46/92/558734692.db2.gz VTDGFFFDPIEHAR-SFHVURJKSA-N 0 0 417.487 2.795 50 5 HFBARN COc1ncc(C)cc1NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 ZINC000072309239 558772592 /nfs/dbraw/zinc/77/25/92/558772592.db2.gz BGYJZZMWNXXJAI-UHFFFAOYSA-N 0 0 400.420 2.839 50 5 HFBARN CCOC(=O)CSc1nnc(Cn2c3ccccc3c(=O)c3ccccc32)n1C ZINC000004622603 558884842 /nfs/dbraw/zinc/88/48/42/558884842.db2.gz REUDDUZJERGIDN-UHFFFAOYSA-N 0 0 408.483 2.987 50 5 HFBARN CC(C)(C)Nc1nc(C(Cl)(Cl)[N+](=O)[O-])nc(C(Cl)(Cl)[N+](=O)[O-])n1 ZINC000004679039 558890035 /nfs/dbraw/zinc/89/00/35/558890035.db2.gz TUGPWYGRMVJJKI-UHFFFAOYSA-N 0 0 408.029 2.811 50 5 HFBARN CC(=O)Nc1ccc(S(=O)(=O)NCCNc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000004694033 558900782 /nfs/dbraw/zinc/90/07/82/558900782.db2.gz UWSINSUGHFGQPK-UHFFFAOYSA-N 0 0 412.855 2.597 50 5 HFBARN CN(C)[C@@H](CNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ccccc1Cl ZINC000023192435 559032099 /nfs/dbraw/zinc/03/20/99/559032099.db2.gz CFMHPTKVBMGYSU-SFHVURJKSA-N 0 0 414.853 2.862 50 5 HFBARN Cc1nn(CC(=O)Nc2cc3c(cc2Br)OCCO3)c(C)c1[N+](=O)[O-] ZINC000011291506 559050443 /nfs/dbraw/zinc/05/04/43/559050443.db2.gz MKLRSLRFKYSGCQ-UHFFFAOYSA-N 0 0 411.212 2.581 50 5 HFBARN CCOc1ccc(N2CC3=C(C2=O)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N3C)cc1 ZINC000004753684 559050657 /nfs/dbraw/zinc/05/06/57/559050657.db2.gz XMWSTGRNHFBXPL-LJQANCHMSA-N 0 0 408.414 2.991 50 5 HFBARN O=C(C[C@@H]1SC(=O)N(CC(=O)c2ccccc2)C1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004785182 559061653 /nfs/dbraw/zinc/06/16/53/559061653.db2.gz IQFMOTUOULVWGL-INIZCTEOSA-N 0 0 413.411 2.870 50 5 HFBARN CCOc1ccc(OCC)c(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1 ZINC000011437516 559076161 /nfs/dbraw/zinc/07/61/61/559076161.db2.gz JMFVWIRJGZSCHM-UHFFFAOYSA-N 0 0 413.386 2.627 50 5 HFBARN O=[N+]([O-])c1ccc(NC[C@@H](O)CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Cl)c1 ZINC000100102048 559149011 /nfs/dbraw/zinc/14/90/11/559149011.db2.gz HEPDOABKOHZIPP-LLVKDONJSA-N 0 0 411.758 2.950 50 5 HFBARN O=C(Nc1ncc([N+](=O)[O-])s1)c1cccn(OCc2cccc(Cl)c2)c1=O ZINC000005054956 559237486 /nfs/dbraw/zinc/23/74/86/559237486.db2.gz DBVGYBQFAHALOZ-UHFFFAOYSA-N 0 0 406.807 2.748 50 5 HFBARN CN(C)c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1[N+](=O)[O-] ZINC000024135596 559257576 /nfs/dbraw/zinc/25/75/76/559257576.db2.gz KSYZMQMYUKZSOX-UHFFFAOYSA-N 0 0 410.474 2.554 50 5 HFBARN O=C1[C@@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)N1CCCN1[C@@H]2c1ccc(Cl)cc1 ZINC000100759163 559264664 /nfs/dbraw/zinc/26/46/64/559264664.db2.gz BNSAJMZXAPGHAE-KSZLIROESA-N 0 0 412.833 2.784 50 5 HFBARN C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1cccc([N+](=O)[O-])c1 ZINC000024271088 559281551 /nfs/dbraw/zinc/28/15/51/559281551.db2.gz HRMGBMXRBJNGPW-AWEZNQCLSA-N 0 0 422.532 2.779 50 5 HFBARN COc1cccc([C@@H](NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c2nccn2C)c1 ZINC000017522316 560718055 /nfs/dbraw/zinc/71/80/55/560718055.db2.gz HLWRKKKGRLJUIO-GOSISDBHSA-N 0 0 416.459 2.713 50 5 HFBARN CCn1c(=N)c(C(=O)NCc2ccc(C)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000100861126 560760426 /nfs/dbraw/zinc/76/04/26/560760426.db2.gz WVIWSTJPUMXMPF-UHFFFAOYSA-N 0 0 401.470 2.695 50 5 HFBARN O=C1[C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@@H]2C(=O)N1c1ccccc1C(F)(F)F ZINC000100870129 560760499 /nfs/dbraw/zinc/76/04/99/560760499.db2.gz MDEYYKNAFIBUDY-HIFRSBDPSA-N 0 0 405.288 2.906 50 5 HFBARN CCCCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(Cc2ccco2)c1=N ZINC000101116368 560786916 /nfs/dbraw/zinc/78/69/16/560786916.db2.gz RZMLBUWINONVQH-UHFFFAOYSA-N 0 0 405.458 2.608 50 5 HFBARN CCn1c(=N)c(C(=O)NCc2ccc(F)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000101136931 560788408 /nfs/dbraw/zinc/78/84/08/560788408.db2.gz JRTGSIIRJMGTDL-UHFFFAOYSA-N 0 0 405.433 2.526 50 5 HFBARN CCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OC)[C@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000102745732 560824047 /nfs/dbraw/zinc/82/40/47/560824047.db2.gz BAEXDHAFXUNCTP-KRWDZBQOSA-N 0 0 416.459 2.869 50 5 HFBARN O=C1[C@H]2ON=C(c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000103622050 560843439 /nfs/dbraw/zinc/84/34/39/560843439.db2.gz GXOVXWRMIRKGNK-ZFWWWQNUSA-N 0 0 405.288 2.906 50 5 HFBARN Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N2NC(C)=C[C@]2(O)C(F)(F)F)cc1 ZINC000000653617 568457915 /nfs/dbraw/zinc/45/79/15/568457915.db2.gz YVRMBCJHNUFVKG-INIZCTEOSA-N 0 0 411.340 2.621 50 5 HFBARN O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1 ZINC000000825103 568497905 /nfs/dbraw/zinc/49/79/05/568497905.db2.gz OMTLNRFAWRODPR-QGOAFFKASA-N 0 0 415.833 2.878 50 5 HFBARN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019923898 568585689 /nfs/dbraw/zinc/58/56/89/568585689.db2.gz XDKYGHYOBFIPIG-QGZVFWFLSA-N 0 0 406.460 2.909 50 5 HFBARN COc1ccc(NC(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000020295897 568597539 /nfs/dbraw/zinc/59/75/39/568597539.db2.gz IUTKXAVITFYAKK-UHFFFAOYSA-N 0 0 414.462 2.990 50 5 HFBARN COc1ccc(Cn2c(=O)c3cccnc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1 ZINC000020356841 568599580 /nfs/dbraw/zinc/59/95/80/568599580.db2.gz AVRKCIVYCOZJEK-UHFFFAOYSA-N 0 0 418.409 2.572 50 5 HFBARN Cc1nn(C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCC(C)CC1 ZINC000020604570 568636184 /nfs/dbraw/zinc/63/61/84/568636184.db2.gz FONZJGRFAIIBBS-UHFFFAOYSA-N 0 0 420.491 2.826 50 5 HFBARN CC(=O)Oc1ccccc1[C@@H]1OC(c2ccc(N(C)C)c([N+](=O)[O-])c2)=NN1C(C)=O ZINC000021091769 568664207 /nfs/dbraw/zinc/66/42/07/568664207.db2.gz QWTZRDTYRLAYQD-FQEVSTJZSA-N 0 0 412.402 2.825 50 5 HFBARN O=[N+]([O-])c1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)c1 ZINC000000854968 568711649 /nfs/dbraw/zinc/71/16/49/568711649.db2.gz XCDQUZKRENHALM-UHFFFAOYSA-N 0 0 415.427 2.919 50 5 HFBARN CCOc1ccc(NC(=O)CNc2cc([N+](=O)[O-])ccc2NCCO)cc1OCC 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O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013590265 558845789 /nfs/dbraw/zinc/84/57/89/558845789.db2.gz AMIVWHGPYKDMKY-UHFFFAOYSA-N 0 0 417.399 2.730 50 5 HFBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1ccco1 ZINC000004714204 558914494 /nfs/dbraw/zinc/91/44/94/558914494.db2.gz MGNKUKDFZNKQQI-UHFFFAOYSA-N 0 0 415.427 2.700 50 5 HFBARN Cc1ccc(N2C[C@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2=O)cc1 ZINC000004740459 559010999 /nfs/dbraw/zinc/01/09/99/559010999.db2.gz ZLLUJQSYGDYCAN-QGZVFWFLSA-N 0 0 408.458 2.605 50 5 HFBARN CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)CCn1c2ccccc2n(C)c1=O ZINC000014369578 559165282 /nfs/dbraw/zinc/16/52/82/559165282.db2.gz BQAFNMKHUOKVIQ-UHFFFAOYSA-N 0 0 402.838 2.950 50 5 HFBARN O=[N+]([O-])c1ccc(N2CCO[C@@H](c3ccccc3)C2)c(S(=O)(=O)N2CCCC2)c1 ZINC000023888451 559182031 /nfs/dbraw/zinc/18/20/31/559182031.db2.gz RGGVAJZQHVZRTG-LJQANCHMSA-N 0 0 417.487 2.957 50 5 HFBARN CCC(=O)Nc1cc2nc3[nH]c(=O)n(CCc4ccccc4)c(=O)c3nc2cc1C 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XKRNWLQHINRAQI-UHFFFAOYSA-N 0 0 413.839 2.530 50 5 HFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccncc2)n1C ZINC000003379250 560595540 /nfs/dbraw/zinc/59/55/40/560595540.db2.gz SCLHZSPVKSNPTC-UHFFFAOYSA-N 0 0 400.420 2.525 50 5 HFBARN CCCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c1nc1ccc(C)cn1c2=O ZINC000100846649 560759851 /nfs/dbraw/zinc/75/98/51/560759851.db2.gz NXDVSCNERACSDG-UHFFFAOYSA-N 0 0 422.510 2.988 50 5 HFBARN Cc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(C(C)C)c2=N)cc1 ZINC000101160257 560787221 /nfs/dbraw/zinc/78/72/21/560787221.db2.gz YPDLFAIXZMJYBB-UHFFFAOYSA-N 0 0 401.470 2.948 50 5 HFBARN CCCn1c(=N)c(C(=O)NCc2ccc(F)cc2)cc2c1nc1ccccn1c2=O ZINC000101127330 560788304 /nfs/dbraw/zinc/78/83/04/560788304.db2.gz QJUPTVGXQPVTJP-UHFFFAOYSA-N 0 0 405.433 2.608 50 5 HFBARN CC(=O)Oc1cccc(NC2=C(Cl)C(=O)N(c3ccccc3[N+](=O)[O-])C2=O)c1 ZINC000101597910 560797281 /nfs/dbraw/zinc/79/72/81/560797281.db2.gz QLNWGEMHOSTLSD-UHFFFAOYSA-N 0 0 401.762 2.956 50 5 HFBARN CC1(C)Cc2cccc(OCCNC(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)c2O1 ZINC000024450273 560826677 /nfs/dbraw/zinc/82/66/77/560826677.db2.gz BTCNGUJHSAZICU-UHFFFAOYSA-N 0 0 423.429 2.698 50 5 HFBARN O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1 ZINC000005710747 560828949 /nfs/dbraw/zinc/82/89/49/560828949.db2.gz ZJTSKXDJYOZXCY-UHFFFAOYSA-N 0 0 403.822 2.754 50 5 HFBARN O=C(NC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000104916091 560856494 /nfs/dbraw/zinc/85/64/94/560856494.db2.gz BQFUUWIRERBTNI-IFMALSPDSA-N 0 0 406.486 2.737 50 5 HFBARN O=c1c2ccccc2nc2n1CC/C2=C\N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000049589378 568453080 /nfs/dbraw/zinc/45/30/80/568453080.db2.gz RZQUNOANALSKFV-FOCLMDBBSA-N 0 0 403.442 2.872 50 5 HFBARN Cc1nn(C)c(C(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)c1[N+](=O)[O-] ZINC000000653120 568457693 /nfs/dbraw/zinc/45/76/93/568457693.db2.gz UIUKLNMWFUCPRN-UHFFFAOYSA-N 0 0 412.303 2.690 50 5 HFBARN COc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc(OC)c1OC(C)=O ZINC000000726902 568466732 /nfs/dbraw/zinc/46/67/32/568466732.db2.gz UEZPRNWXKZQPOG-CHHVJCJISA-N 0 0 412.354 2.882 50 5 HFBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCOC[C@H]1C1CC1 ZINC000095446187 568611730 /nfs/dbraw/zinc/61/17/30/568611730.db2.gz VWIUDEBBCOHTTG-IBGZPJMESA-N 0 0 409.508 2.775 50 5 HFBARN C[C@@]1(CCCO)CCCN1c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000095455255 568616773 /nfs/dbraw/zinc/61/67/73/568616773.db2.gz IOETUVMIZMNXQB-IBGZPJMESA-N 0 0 411.524 2.901 50 5 HFBARN COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000021421525 568701892 /nfs/dbraw/zinc/70/18/92/568701892.db2.gz LPZMUNAGDAPXAW-UHFFFAOYSA-N 0 0 422.777 2.824 50 5 HFBARN Cc1cccc(N2C(=S)N(c3ccc([N+](=O)[O-])cc3)[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000012421630 568721027 /nfs/dbraw/zinc/72/10/27/568721027.db2.gz XUNJDXMAHMHPNL-IRXDYDNUSA-N 0 0 403.485 2.680 50 5 HFBARN Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(I)cc1C ZINC000001051048 568764860 /nfs/dbraw/zinc/76/48/60/568764860.db2.gz FCHIYJSCBKHUDE-UHFFFAOYSA-N 0 0 400.176 2.651 50 5 HFBARN COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1Cl ZINC000001063239 568766034 /nfs/dbraw/zinc/76/60/34/568766034.db2.gz GIJYDTHDQFAPDV-UHFFFAOYSA-N 0 0 413.839 2.516 50 5 HFBARN CNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001107876 568768581 /nfs/dbraw/zinc/76/85/81/568768581.db2.gz NRYXYKSVAFFBCD-GDNBJRDFSA-N 0 0 404.220 2.874 50 5 HFBARN CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000001110092 568768742 /nfs/dbraw/zinc/76/87/42/568768742.db2.gz USRSWZVILRWYPU-CYBMUJFWSA-N 0 0 407.448 2.689 50 5 HFBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCc1ccc(Br)cc1 ZINC000001120981 568771109 /nfs/dbraw/zinc/77/11/09/568771109.db2.gz BOBXMTYATCCZNG-UHFFFAOYSA-N 0 0 419.187 2.697 50 5 HFBARN COc1cc(C(=O)NCc2cccc(N3CCC3=O)c2)c([N+](=O)[O-])cc1OC(F)F ZINC000225660589 568778306 /nfs/dbraw/zinc/77/83/06/568778306.db2.gz HKVLBSXZRLTTBF-UHFFFAOYSA-N 0 0 421.356 2.872 50 5 HFBARN O=c1c2ccccc2ncn1Cc1ccc(I)cc1[N+](=O)[O-] ZINC000002529396 568779562 /nfs/dbraw/zinc/77/95/62/568779562.db2.gz HUZMGIBUDVCWPX-UHFFFAOYSA-N 0 0 407.167 2.958 50 5 HFBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnnn1-c1ccc(Cl)cc1 ZINC000028384223 568784795 /nfs/dbraw/zinc/78/47/95/568784795.db2.gz OSYGTTMJUAUEDH-UHFFFAOYSA-N 0 0 420.838 2.963 50 5 HFBARN O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1nc(-c2ccccc2)cs1 ZINC000002658255 568796100 /nfs/dbraw/zinc/79/61/00/568796100.db2.gz OCKOCPMBSWFREZ-UHFFFAOYSA-N 0 0 408.395 2.953 50 5 HFBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1 ZINC000002711843 568802119 /nfs/dbraw/zinc/80/21/19/568802119.db2.gz VIEDCSHWNPGKAK-UHFFFAOYSA-N 0 0 422.444 2.797 50 5 HFBARN Cc1cc([N+](=O)[O-])nn1C[C@@H](C)c1nc2c3cnn(-c4ccccc4)c3ncn2n1 ZINC000002804156 568811391 /nfs/dbraw/zinc/81/13/91/568811391.db2.gz WUDXYDFWJONMOX-GFCCVEGCSA-N 0 0 403.406 2.680 50 5 HFBARN O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(Oc2cncc(Cl)c2)cc([N+](=O)[O-])c1 ZINC000002916913 568815727 /nfs/dbraw/zinc/81/57/27/568815727.db2.gz NROUDCOJHIJNCN-UHFFFAOYSA-N 0 0 419.741 2.574 50 5 HFBARN Cc1cc(C)cc(Oc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])c1 ZINC000034800101 568827699 /nfs/dbraw/zinc/82/76/99/568827699.db2.gz VZVJOBOTMNXJTN-UHFFFAOYSA-N 0 0 405.476 2.940 50 5 HFBARN O=C(c1ccccc1)c1ccc(Nc2ccc(N3CCNC(=O)C3)nc2)c([N+](=O)[O-])c1 ZINC000029621553 568827746 /nfs/dbraw/zinc/82/77/46/568827746.db2.gz ALEBISOKJPEKDC-UHFFFAOYSA-N 0 0 417.425 2.901 50 5 HFBARN Cc1ccccc1-n1nc2c(c1NC(=O)c1cccc([N+](=O)[O-])c1)CS(=O)(=O)C2 ZINC000003008470 568837139 /nfs/dbraw/zinc/83/71/39/568837139.db2.gz ZPAURRYQPRQOLP-UHFFFAOYSA-N 0 0 412.427 2.770 50 5 HFBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1cccs1 ZINC000003009103 568837437 /nfs/dbraw/zinc/83/74/37/568837437.db2.gz UNRGBBOKALFODB-UHFFFAOYSA-N 0 0 404.429 2.523 50 5 HFBARN N=C1Nc2nc3cc4c(cc3n2[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)N1)OCCCO4 ZINC000012549544 568852550 /nfs/dbraw/zinc/85/25/50/568852550.db2.gz SQDNSRTURGLERA-MRXNPFEDSA-N 0 0 414.809 2.856 50 5 HFBARN COC(=O)c1cc(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc([N+](=O)[O-])c1 ZINC000003274908 568870931 /nfs/dbraw/zinc/87/09/31/568870931.db2.gz ZQPWMXWHQMGULW-UHFFFAOYSA-N 0 0 417.399 2.653 50 5 HFBARN O=C(COCCOc1ccccc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000057992366 568873206 /nfs/dbraw/zinc/87/32/06/568873206.db2.gz ULRIVMSHGOPFTI-UHFFFAOYSA-N 0 0 419.865 2.992 50 5 HFBARN CC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000004036112 568879673 /nfs/dbraw/zinc/87/96/73/568879673.db2.gz DBOTWWGDUKBXBS-GOSISDBHSA-N 0 0 402.432 2.664 50 5 HFBARN CCOC(=O)C[C@H](NS(=O)(=O)c1ccc(OC)c(C)c1)c1cccc([N+](=O)[O-])c1 ZINC000003623158 568920694 /nfs/dbraw/zinc/92/06/94/568920694.db2.gz TWROGONYHCNKRT-KRWDZBQOSA-N 0 0 422.459 2.885 50 5 HFBARN C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)N1C(=O)c2ccccc2C1=O ZINC000004290084 568958812 /nfs/dbraw/zinc/95/88/12/568958812.db2.gz HETBBLCCCAMTIH-VIFPVBQESA-N 0 0 418.203 2.981 50 5 HFBARN COc1ccc(C(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)cc1[N+](=O)[O-] ZINC000012783321 568958948 /nfs/dbraw/zinc/95/89/48/568958948.db2.gz CCFAAYZFRVMMDS-RYUDHWBXSA-N 0 0 406.464 2.921 50 5 HFBARN CSCC[C@@H](NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1nc2ccccc2[nH]1 ZINC000008216854 568983164 /nfs/dbraw/zinc/98/31/64/568983164.db2.gz WZZDTKAADNFBMA-OAHLLOKOSA-N 0 0 402.480 2.895 50 5 HFBARN N=c1c(C(=O)NC[C@H]2CCCO2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1 ZINC000100627849 569009768 /nfs/dbraw/zinc/00/97/68/569009768.db2.gz NELTVNJYERIPEK-MRXNPFEDSA-N 0 0 421.501 2.543 50 5 HFBARN Cc1ccc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]2CCS(=O)(=O)C2)o1 ZINC000015952811 569024502 /nfs/dbraw/zinc/02/45/02/569024502.db2.gz ROXSGUFADWIMKC-ZDUSSCGKSA-N 0 0 412.851 2.979 50 5 HFBARN Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NC[C@H]2CCCO2)cc1 ZINC000006190196 569027243 /nfs/dbraw/zinc/02/72/43/569027243.db2.gz VNZHREGXWAZLCY-PQDCBLBRSA-N 0 0 409.442 2.969 50 5 HFBARN C[C@H](NC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 ZINC000012938736 569028027 /nfs/dbraw/zinc/02/80/27/569028027.db2.gz PBFVBUHHPCTHTK-NSHDSACASA-N 0 0 419.821 2.627 50 5 HFBARN Cc1cc(N2CCN(CCC(=O)Nc3ccccc3[N+](=O)[O-])CC2)nc(C(C)C)n1 ZINC000026337973 569031368 /nfs/dbraw/zinc/03/13/68/569031368.db2.gz SCOXLAOQHMFOGK-UHFFFAOYSA-N 0 0 412.494 2.967 50 5 HFBARN O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)N1CCOCC1 ZINC000012983434 569047590 /nfs/dbraw/zinc/04/75/90/569047590.db2.gz GYCPKSDKLFZMBB-UHFFFAOYSA-N 0 0 401.444 2.798 50 5 HFBARN COc1ccc(CNc2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])cc1OC ZINC000006509347 569062105 /nfs/dbraw/zinc/06/21/05/569062105.db2.gz NJUUKMHSIUXINB-UHFFFAOYSA-N 0 0 409.464 2.911 50 5 HFBARN O=C(CC[C@@H]1C(=O)OCN1C(=O)OCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000006529572 569063338 /nfs/dbraw/zinc/06/33/38/569063338.db2.gz QIMAHYMAVGPFQZ-QGZVFWFLSA-N 0 0 413.386 2.835 50 5 HFBARN COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000006639686 569077917 /nfs/dbraw/zinc/07/79/17/569077917.db2.gz LBEHZPZAGNXVQF-UHFFFAOYSA-N 0 0 406.826 2.766 50 5 HFBARN CCc1ccccc1NC(=O)CNc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-] ZINC000006831102 569147432 /nfs/dbraw/zinc/14/74/32/569147432.db2.gz SBAPFWYCTXKSID-UHFFFAOYSA-N 0 0 420.491 2.895 50 5 HFBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCC(NC(=O)OC(C)(C)C)CC1 ZINC000036392376 569167590 /nfs/dbraw/zinc/16/75/90/569167590.db2.gz CJHWVNHXKCBAHZ-UHFFFAOYSA-N 0 0 408.455 2.531 50 5 HFBARN CCOC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=S)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000007061891 569217025 /nfs/dbraw/zinc/21/70/25/569217025.db2.gz WCVPDZNCPUDXIK-WBVHZDCISA-N 0 0 405.476 2.842 50 5 HFBARN CCOC(=O)[C@@H](C)[C@@H](C)Nc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-] ZINC000170595659 569241691 /nfs/dbraw/zinc/24/16/91/569241691.db2.gz HWGFDSNYJDMPGJ-QWHCGFSZSA-N 0 0 401.485 2.625 50 5 HFBARN COC(=O)C1=Cc2c(=O)oc3c4ccccc4ccc3c2SC(N)=C1C(=O)OC ZINC000252572027 569294451 /nfs/dbraw/zinc/29/44/51/569294451.db2.gz YURKBMIQWBSLMC-UHFFFAOYSA-N 0 0 409.419 2.952 50 5 HFBARN CCCCNC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000007813877 569312456 /nfs/dbraw/zinc/31/24/56/569312456.db2.gz RDJGVXQNGNELJJ-UHFFFAOYSA-N 0 0 403.888 2.565 50 5 HFBARN O=C(N[C@@H]1CCCC[C@@H]1NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000018069187 569383506 /nfs/dbraw/zinc/38/35/06/569383506.db2.gz WZNGSCLDBFLJEE-HDICACEKSA-N 0 0 412.402 2.974 50 5 HFBARN COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2cccc([N+](=O)[O-])c2)c(OC)c1 ZINC000008767361 569390279 /nfs/dbraw/zinc/39/02/79/569390279.db2.gz OZRPANKJSBKFQR-SFHVURJKSA-N 0 0 412.402 2.879 50 5 HFBARN COc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1[N+](=O)[O-] ZINC000009111466 569391492 /nfs/dbraw/zinc/39/14/92/569391492.db2.gz 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0 0 406.398 2.617 50 5 HFBARN CCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2)cc1 ZINC000005396410 560581191 /nfs/dbraw/zinc/58/11/91/560581191.db2.gz JWQFUQGWMBNDIL-UHFFFAOYSA-N 0 0 412.377 2.995 50 5 HFBARN COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc([N+](=O)[O-])c2)c(OC)c1 ZINC000005523327 560605386 /nfs/dbraw/zinc/60/53/86/560605386.db2.gz OFTFTNBLYYCTGU-SFHVURJKSA-N 0 0 412.402 2.879 50 5 HFBARN CCCn1c(=N)c(C(=O)NCc2ccc(C)cc2)cc2c1nc1ccccn1c2=O ZINC000100861093 560760266 /nfs/dbraw/zinc/76/02/66/560760266.db2.gz YCXHJJIDXJPQHV-UHFFFAOYSA-N 0 0 401.470 2.777 50 5 HFBARN O=C1[C@@H]2ON=C(c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000101076358 560771070 /nfs/dbraw/zinc/77/10/70/560771070.db2.gz XLSYZQQQEVRNQE-DZGCQCFKSA-N 0 0 416.187 2.650 50 5 HFBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C1=O ZINC000102562232 560816400 /nfs/dbraw/zinc/81/64/00/560816400.db2.gz GNNCAMFHTUDLJS-GOEBONIOSA-N 0 0 401.762 2.549 50 5 HFBARN O=C(COc1ccccc1C(=O)N1CCOCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000024438783 560816699 /nfs/dbraw/zinc/81/66/99/560816699.db2.gz CZBNIBBIJWIFAQ-UHFFFAOYSA-N 0 0 419.821 2.738 50 5 HFBARN O=C1[C@@H]2ON=C(c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccccc1C(F)(F)F ZINC000103582657 560843568 /nfs/dbraw/zinc/84/35/68/560843568.db2.gz MDEYYKNAFIBUDY-DZGCQCFKSA-N 0 0 405.288 2.906 50 5 HFBARN C[C@@H](CNc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-])Cn1cccn1 ZINC000105628666 560876367 /nfs/dbraw/zinc/87/63/67/560876367.db2.gz PHSLMBGROQDEAL-HOTGVXAUSA-N 0 0 421.523 2.960 50 5 HFBARN NC(=O)c1cc([N+](=O)[O-])cnc1NC1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000048290594 568435190 /nfs/dbraw/zinc/43/51/90/568435190.db2.gz JYWVHUFKJSLTPA-UHFFFAOYSA-N 0 0 410.356 2.583 50 5 HFBARN O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000048365502 568441786 /nfs/dbraw/zinc/44/17/86/568441786.db2.gz WKVADZYOZSBQEQ-UHFFFAOYSA-N 0 0 410.352 2.780 50 5 HFBARN COC(=O)Nc1cccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)c1 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COc1ccc(C(=O)NCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC000012592488 132364763 /nfs/dbraw/zinc/36/47/63/132364763.db2.gz JYTNZWKCVHIEGX-UHFFFAOYSA-N 0 0 412.446 2.962 50 5 HFBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)Cc1ccccc1N1CCOCC1 ZINC000012738535 132366383 /nfs/dbraw/zinc/36/63/83/132366383.db2.gz PIHQYUUIESHXGI-UHFFFAOYSA-N 0 0 405.476 2.561 50 5 HFBARN Cc1cc(N2CCN(CC(=O)N(C)c3ccc([N+](=O)[O-])cc3)CC2)nc(C(C)C)n1 ZINC000012745823 132366533 /nfs/dbraw/zinc/36/65/33/132366533.db2.gz XRMMLZKRXGINMI-UHFFFAOYSA-N 0 0 412.494 2.602 50 5 HFBARN O=[N+]([O-])c1cccnc1N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 ZINC000015163133 132461387 /nfs/dbraw/zinc/46/13/87/132461387.db2.gz HNACRKLOQXCMJG-UHFFFAOYSA-N 0 0 417.274 2.808 50 5 HFBARN CS(=O)(=O)Nc1cc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)ccc1F ZINC000032001965 525214780 /nfs/dbraw/zinc/21/47/80/525214780.db2.gz LVKZJDKLINPKOE-UHFFFAOYSA-N 0 0 408.411 2.932 50 5 HFBARN O=C(c1cnn(-c2ccc([N+](=O)[O-])cc2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000032926069 526886902 /nfs/dbraw/zinc/88/69/02/526886902.db2.gz ZNBUNGHKWNORQE-UHFFFAOYSA-N 0 0 422.401 2.651 50 5 HFBARN O=C(CNc1cc([N+](=O)[O-])ccc1NCCO)Nc1ccc(Br)cc1 ZINC000007976874 526894161 /nfs/dbraw/zinc/89/41/61/526894161.db2.gz RWLXRFMDRFDRDS-UHFFFAOYSA-N 0 0 409.240 2.812 50 5 HFBARN COC(=O)[C@H](C)Oc1cc(O[C@@H](C)C(=O)OC)c2c(c1)oc(=O)c1ccccc12 ZINC000000630279 557026241 /nfs/dbraw/zinc/02/62/41/557026241.db2.gz DAULUUDYACNKMI-RYUDHWBXSA-N 0 0 400.383 2.827 50 5 HFBARN Cc1cc(C)cc(N2C(=O)N(c3ccc([N+](=O)[O-])cc3)[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000004393610 558486003 /nfs/dbraw/zinc/48/60/03/558486003.db2.gz VYVZQJKUYYPXIG-QZTJIDSGSA-N 0 0 401.444 2.824 50 5 HFBARN Cc1ccc(N2C(=O)N(c3ccc([N+](=O)[O-])cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000004393614 558486036 /nfs/dbraw/zinc/48/60/36/558486036.db2.gz OGZOITFFPLASDZ-ROUUACIJSA-N 0 0 401.444 2.824 50 5 HFBARN Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NCc2ccccc2Cn2cccn2)c1C ZINC000010959379 558605637 /nfs/dbraw/zinc/60/56/37/558605637.db2.gz FSPUGDGIHDENNQ-UHFFFAOYSA-N 0 0 400.460 2.935 50 5 HFBARN O=C(CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)OCc1ccc([N+](=O)[O-])cc1 ZINC000016401649 558790153 /nfs/dbraw/zinc/79/01/53/558790153.db2.gz GGXHAMBRZBRLSG-UHFFFAOYSA-N 0 0 419.242 2.923 50 5 HFBARN CCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c1nc1ccc(C)cn1c2=O ZINC000016742600 558804243 /nfs/dbraw/zinc/80/42/43/558804243.db2.gz LWBZNMGHJKYTEN-HNNXBMFYSA-N 0 0 401.470 2.948 50 5 HFBARN CCc1c(C(=O)Nc2ccc(-n3cncn3)nc2)cnn1-c1ccc([N+](=O)[O-])cc1 ZINC000033008320 558828995 /nfs/dbraw/zinc/82/89/95/558828995.db2.gz KQTJFTSZOQOMFY-UHFFFAOYSA-N 0 0 404.390 2.571 50 5 HFBARN CNc1oc(-c2ccccc2[N+](=O)[O-])nc1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000013734489 558860861 /nfs/dbraw/zinc/86/08/61/558860861.db2.gz NHAXEUFWCZIUJE-UHFFFAOYSA-N 0 0 417.399 2.896 50 5 HFBARN CC(C)c1cccc(N2C[C@@H](C(=O)NC[C@@H](O)c3ccc([N+](=O)[O-])cc3)CC2=O)c1 ZINC000023018495 558864942 /nfs/dbraw/zinc/86/49/42/558864942.db2.gz XFANOAGEXOVLJB-FXAWDEMLSA-N 0 0 411.458 2.921 50 5 HFBARN NC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(c2c(F)cc([N+](=O)[O-])cc2F)CC1 ZINC000097229467 559013286 /nfs/dbraw/zinc/01/32/86/559013286.db2.gz GBVVVVOMRDAITG-INIZCTEOSA-N 0 0 410.808 2.875 50 5 HFBARN O=C(NCCC12CC3CC(CC(C3)C1)C2)c1nc(Cn2cc([N+](=O)[O-])cn2)no1 ZINC000004784707 559063464 /nfs/dbraw/zinc/06/34/64/559063464.db2.gz KFHJUFYOCMLXMX-UHFFFAOYSA-N 0 0 400.439 2.559 50 5 HFBARN CCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000100633131 559137180 /nfs/dbraw/zinc/13/71/80/559137180.db2.gz MCHNZGQTXHSMBY-UHFFFAOYSA-N 0 0 408.483 2.598 50 5 HFBARN CCCn1c(=N)c(C(=O)NCc2ccc(F)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000101095609 559143299 /nfs/dbraw/zinc/14/32/99/559143299.db2.gz OENXZTDIBAWCIB-UHFFFAOYSA-N 0 0 419.460 2.916 50 5 HFBARN CCC[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)C1 ZINC000050732271 559190471 /nfs/dbraw/zinc/19/04/71/559190471.db2.gz JXRJXRXBOZOXSJ-CVEARBPZSA-N 0 0 413.478 2.938 50 5 HFBARN CCOc1ccc([C@H]2CC(=O)N(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)cc1 ZINC000100434874 559200474 /nfs/dbraw/zinc/20/04/74/559200474.db2.gz FHLIDJUQFANQQG-CQSZACIVSA-N 0 0 400.347 2.771 50 5 HFBARN CCOc1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 ZINC000005013428 559228063 /nfs/dbraw/zinc/22/80/63/559228063.db2.gz HQIAYFMVCMWPKX-UHFFFAOYSA-N 0 0 407.448 2.707 50 5 HFBARN COc1ccc(C)cc1NC(=O)c1cccn(OCc2cccc([N+](=O)[O-])c2)c1=O ZINC000005054894 559237481 /nfs/dbraw/zinc/23/74/81/559237481.db2.gz GFBPSHUZWGDKCJ-UHFFFAOYSA-N 0 0 409.398 2.955 50 5 HFBARN CCOC(=O)c1cc2c(nc3ccccn3c2=O)n(CCc2ccc(OC)cc2)c1=N ZINC000100753228 559263501 /nfs/dbraw/zinc/26/35/01/559263501.db2.gz BCGSPTNQSYENJY-UHFFFAOYSA-N 0 0 418.453 2.557 50 5 biogenic HFBARN Cc1ccc(NC(=O)CNc2ccc([N+](=O)[O-])cc2C)cc1S(=O)(=O)N(C)C ZINC000005657453 560636598 /nfs/dbraw/zinc/63/65/98/560636598.db2.gz FGTAYHAVPKSMPI-UHFFFAOYSA-N 0 0 406.464 2.513 50 5 HFBARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)OC)=C(C)N2 ZINC000100821689 560758830 /nfs/dbraw/zinc/75/88/30/560758830.db2.gz HKKZFSTZVIXJDN-CYBMUJFWSA-N 0 0 402.432 2.795 50 5 HFBARN Cn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)/C=C/c1ccc([N+](=O)[O-])s1 ZINC000100859777 560759988 /nfs/dbraw/zinc/75/99/88/560759988.db2.gz FPXGALIDKDUHIT-IIBVWTGSSA-N 0 0 423.497 2.754 50 5 HFBARN CN(CCOc1ccc(F)cc1)C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000024386925 560769879 /nfs/dbraw/zinc/76/98/79/560769879.db2.gz SMKLEQCVTQRDBI-UHFFFAOYSA-N 0 0 403.410 2.722 50 5 HFBARN Cc1cc(=O)c(C(=O)N(C)CCOc2ccccc2)nn1-c1ccccc1[N+](=O)[O-] ZINC000018072980 560774714 /nfs/dbraw/zinc/77/47/14/560774714.db2.gz DUIDYJVABCWWAU-UHFFFAOYSA-N 0 0 408.414 2.600 50 5 HFBARN CCN(CC)S(=O)(=O)c1ccc(NC[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 ZINC000005693967 560786521 /nfs/dbraw/zinc/78/65/21/560786521.db2.gz ORHCLFQJXKDVGL-AWEZNQCLSA-N 0 0 421.475 2.877 50 5 HFBARN C[C@@H]1CN(C(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)C[C@@H](C)O1 ZINC000005710970 560829000 /nfs/dbraw/zinc/82/90/00/560829000.db2.gz QBKNIJQHWIXGQR-HZPDHXFCSA-N 0 0 419.478 2.768 50 5 HFBARN O=C(NCCNc1ccccc1[N+](=O)[O-])c1nc(N2CCCCC2)ncc1Cl ZINC000047536288 560892015 /nfs/dbraw/zinc/89/20/15/560892015.db2.gz XCLIVASVQVYLDS-UHFFFAOYSA-N 0 0 404.858 2.870 50 5 HFBARN C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)[C@H]1C ZINC000107550943 560896767 /nfs/dbraw/zinc/89/67/67/560896767.db2.gz ZNRYCUZZDXKGGX-HLLBOEOZSA-N 0 0 419.478 2.529 50 5 HFBARN COC(=O)c1cc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc([N+](=O)[O-])c1 ZINC000108854352 568419779 /nfs/dbraw/zinc/41/97/79/568419779.db2.gz JXMNEBWNEWMBLJ-APNQJHFZSA-N 0 0 406.435 2.868 50 5 HFBARN COc1cc2c(cc1OC)[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(C)=O)CC2 ZINC000000752651 568470789 /nfs/dbraw/zinc/47/07/89/568470789.db2.gz KBWOZZOJARTKQX-HXUWFJFHSA-N 0 0 400.387 2.835 50 5 HFBARN CCOC(=O)C1=C(O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000020064906 568586920 /nfs/dbraw/zinc/58/69/20/568586920.db2.gz OQYQIRGGWJQMFF-QGZVFWFLSA-N 0 0 414.370 2.772 50 5 HFBARN O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000020267782 568596388 /nfs/dbraw/zinc/59/63/88/568596388.db2.gz VPSPIGPJZMEBAB-UHFFFAOYSA-N 0 0 400.460 2.554 50 5 HFBARN Cn1ccnc1C(=O)c1ccc(NCC2(N3CCOCC3)CCCC2)c([N+](=O)[O-])c1 ZINC000095418157 568606886 /nfs/dbraw/zinc/60/68/86/568606886.db2.gz WHNJIOPRPLDJPA-UHFFFAOYSA-N 0 0 413.478 2.616 50 5 HFBARN COC(=O)C1=C(C)N(C)[C@@]2(SC(C(C)=O)=NN2c2cccc([N+](=O)[O-])c2)S1 ZINC000020442336 568607797 /nfs/dbraw/zinc/60/77/97/568607797.db2.gz WRIMWMIBQKTRNB-INIZCTEOSA-N 0 0 408.461 2.745 50 5 HFBARN CCCC(=O)OCCNc1cc(SCC(=O)OCC)c2nonc2c1[N+](=O)[O-] ZINC000020684506 568640318 /nfs/dbraw/zinc/64/03/18/568640318.db2.gz YFXDSRANAUFPMX-UHFFFAOYSA-N 0 0 412.424 2.541 50 5 HFBARN Cc1ccc(C)c(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000020848647 568644711 /nfs/dbraw/zinc/64/47/11/568644711.db2.gz AOOXXOIQBKJCRJ-RTBURBONSA-N 0 0 415.471 2.819 50 5 HFBARN O=C(c1c[nH]c(-c2cccc([N+](=O)[O-])c2)n1)N1CCC(OC[C@@H]2CCCO2)CC1 ZINC000096011253 568683930 /nfs/dbraw/zinc/68/39/30/568683930.db2.gz KXTRNMBVLIEJIE-KRWDZBQOSA-N 0 0 400.435 2.785 50 5 HFBARN Cc1ccccc1N1C(=S)N(c2ccc([N+](=O)[O-])cc2)[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000012421635 568720864 /nfs/dbraw/zinc/72/08/64/568720864.db2.gz KILJAUPCAWJQHD-IAGOWNOFSA-N 0 0 403.485 2.680 50 5 HFBARN C[C@@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000012425362 568721529 /nfs/dbraw/zinc/72/15/29/568721529.db2.gz NROHRHZEKCTYGD-BDJLRTHQSA-N 0 0 415.427 2.968 50 5 HFBARN COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cn2)cc1[N+](=O)[O-] ZINC000000881982 568736682 /nfs/dbraw/zinc/73/66/82/568736682.db2.gz ZPCRPFOAFVTXEO-UHFFFAOYSA-N 0 0 411.237 2.888 50 5 HFBARN COc1ccc(NC(=O)c2cc3c(nc4ccc(C)cn4c3=O)n2C)cc1[N+](=O)[O-] ZINC000096347341 568737897 /nfs/dbraw/zinc/73/78/97/568737897.db2.gz KXXIEMSGPFNOKR-UHFFFAOYSA-N 0 0 407.386 2.664 50 5 HFBARN COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000940583 568752886 /nfs/dbraw/zinc/75/28/86/568752886.db2.gz VKALBIIHJBBKHB-QGZVFWFLSA-N 0 0 407.390 2.518 50 5 HFBARN O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000025323433 568763747 /nfs/dbraw/zinc/76/37/47/568763747.db2.gz ILNUPFGDLXCUIT-UHFFFAOYSA-N 0 0 418.837 2.771 50 5 HFBARN Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000001065572 568766011 /nfs/dbraw/zinc/76/60/11/568766011.db2.gz JIWQKLHTQAFVBI-UHFFFAOYSA-N 0 0 421.475 2.855 50 5 HFBARN Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1 ZINC000001121498 568771154 /nfs/dbraw/zinc/77/11/54/568771154.db2.gz BCDDEZWINSCBBY-QGZVFWFLSA-N 0 0 417.443 2.530 50 5 HFBARN COCCN(Cc1scnc1C)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 ZINC000225618396 568776567 /nfs/dbraw/zinc/77/65/67/568776567.db2.gz ILCTVOWJXRYXSC-UHFFFAOYSA-N 0 0 401.448 2.834 50 5 HFBARN CC1CCC(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000028276286 568783695 /nfs/dbraw/zinc/78/36/95/568783695.db2.gz GJFZZTQQKZRPNK-JTTJXQCZSA-N 0 0 409.508 2.833 50 5 HFBARN CCN(CC)C(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(N)=O)c1C ZINC000002736850 568804544 /nfs/dbraw/zinc/80/45/44/568804544.db2.gz MHVHJHCHFHERMF-UHFFFAOYSA-N 0 0 404.448 2.798 50 5 HFBARN Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N[C@@H](CN2CCOCC2)c2ccccc2)c1C ZINC000015248173 568827678 /nfs/dbraw/zinc/82/76/78/568827678.db2.gz CYIOOQDQFMDKFQ-IBGZPJMESA-N 0 0 419.503 2.563 50 5 HFBARN CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)c1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000029531079 568827826 /nfs/dbraw/zinc/82/78/26/568827826.db2.gz ICFMJHVYAJENAA-UHFFFAOYSA-N 0 0 410.352 2.622 50 5 HFBARN CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2=O)cc1 ZINC000005936279 568830370 /nfs/dbraw/zinc/83/03/70/568830370.db2.gz YBPJCUKWTWRTLZ-OAHLLOKOSA-N 0 0 411.414 2.692 50 5 HFBARN CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000002978471 568831540 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Cc1cc2nnc(Sc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])n2c2ccccc12 ZINC000009639266 571275543 /nfs/dbraw/zinc/27/55/43/571275543.db2.gz JEHJRMJHIVAKRB-UHFFFAOYSA-N 0 0 415.456 2.898 50 5 HFBARN O=c1[nH]nc(-c2ccc(F)cc2)c2c1Nc1nnnn1[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000010232640 571297371 /nfs/dbraw/zinc/29/73/71/571297371.db2.gz NIOFMJCJTRBENZ-INIZCTEOSA-N 0 0 406.337 2.578 50 5 HFBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccccc1N1CCOCC1 ZINC000001116268 132237750 /nfs/dbraw/zinc/23/77/50/132237750.db2.gz DUGGWIJWGQOJFS-CMDGGOBGSA-N 0 0 412.471 2.958 50 5 HFBARN Cc1ccc(N2CN=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n3C2)cc1Cl ZINC000002340345 132252842 /nfs/dbraw/zinc/25/28/42/132252842.db2.gz PDGWOZWYQUKAKR-IUXPMGMMSA-N 0 0 414.874 2.663 50 5 HFBARN C[C@@H](Nc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000004090636 132270882 /nfs/dbraw/zinc/27/08/82/132270882.db2.gz UJXNTMKNABVJLC-OAHLLOKOSA-N 0 0 404.492 2.850 50 5 HFBARN Cn1nc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2c1-c1ccccc1OC2 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/nfs/dbraw/zinc/34/54/67/132345467.db2.gz FSJYILXXUSGBJY-UHFFFAOYSA-N 0 0 412.402 2.557 50 5 HFBARN CC(C)(C)OC(=O)N1CCN(C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000011375680 132348070 /nfs/dbraw/zinc/34/80/70/132348070.db2.gz PNHXOSIUADFUBU-UHFFFAOYSA-N 0 0 418.494 2.891 50 5 HFBARN CC(=O)N1CCN(c2ccc(C(=O)N[C@@H](C)c3ccc(F)cc3)cc2[N+](=O)[O-])CC1 ZINC000012556459 132363722 /nfs/dbraw/zinc/36/37/22/132363722.db2.gz ZTMQAZWESVPCDD-AWEZNQCLSA-N 0 0 414.437 2.893 50 5 HFBARN CCOC(=O)c1cc(C(=O)N(C)C[C@@H]2COc3ccccc3O2)cc([N+](=O)[O-])c1 ZINC000032966868 521429317 /nfs/dbraw/zinc/42/93/17/521429317.db2.gz YUIRIGHCJSWNME-MRXNPFEDSA-N 0 0 400.387 2.684 50 5 HFBARN COCCOc1cc([N+](=O)[O-])c(C(=O)N[C@H]2CCOc3ccccc32)cc1OC ZINC000032854571 524040780 /nfs/dbraw/zinc/04/07/80/524040780.db2.gz SXMLZYBJSVSXLM-HNNXBMFYSA-N 0 0 402.403 2.882 50 5 HFBARN C[C@@H](OC(=O)CCNc1ccccc1[N+](=O)[O-])C(=O)N[C@@H]1CCOc2ccccc21 ZINC000042616024 525887277 /nfs/dbraw/zinc/88/72/77/525887277.db2.gz 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O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cccn(OCc2ccccc2F)c1=O ZINC000004326178 557857925 /nfs/dbraw/zinc/85/79/25/557857925.db2.gz QQNLYHUENGBYSK-UHFFFAOYSA-N 0 0 401.325 2.916 50 5 HFBARN Cc1cc(C)c2c(n1)sc1c2ncn2nc([C@H]3CCCN(S(C)(=O)=O)C3)nc12 ZINC000013643704 558555903 /nfs/dbraw/zinc/55/59/03/558555903.db2.gz COFQZGRWCFRYTC-LBPRGKRZSA-N 0 0 416.532 2.643 50 5 HFBARN Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc([N+](=O)[O-])c(C)c3)CC2)cc1 ZINC000011001078 558647140 /nfs/dbraw/zinc/64/71/40/558647140.db2.gz CCQGHIKJPUVWLM-UHFFFAOYSA-N 0 0 417.487 2.748 50 5 HFBARN C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000072289461 558723321 /nfs/dbraw/zinc/72/33/21/558723321.db2.gz OXAFCBMYWYBLBH-CQSZACIVSA-N 0 0 415.425 2.911 50 5 HFBARN Cc1cc(N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)nc(C(C)C)n1 ZINC000015117776 558723903 /nfs/dbraw/zinc/72/39/03/558723903.db2.gz MQRBMVQQKZDGAY-UHFFFAOYSA-N 0 0 419.507 2.547 50 5 HFBARN Cc1cc(C)nc(SCC(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])n1 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Cc1ccc([N+](=O)[O-])cc1NC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O ZINC000024068369 559189573 /nfs/dbraw/zinc/18/95/73/559189573.db2.gz UPRGVKRJQPWFEH-ODXCJYRJSA-N 0 0 402.451 2.979 50 5 HFBARN CCOC(=O)c1c2cc(OC(C)=O)c(Br)cc2n(C)c1CC[N+](=O)[O-] ZINC000514265580 559231241 /nfs/dbraw/zinc/23/12/41/559231241.db2.gz LWKUNWARFPQXFF-UHFFFAOYSA-N 0 0 413.224 2.862 50 5 HFBARN O=C1[C@@H]2[C@@H](C(=O)N1c1cccc([N+](=O)[O-])c1)N1CCCN1[C@@H]2c1ccc(Cl)cc1 ZINC000100765530 559265028 /nfs/dbraw/zinc/26/50/28/559265028.db2.gz PSIPYZBNSNOTQZ-KSZLIROESA-N 0 0 412.833 2.784 50 5 HFBARN O=C(NC1CCCC1)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000005171228 559287732 /nfs/dbraw/zinc/28/77/32/559287732.db2.gz MFIREXVNPRDDFR-LJQANCHMSA-N 0 0 407.426 2.861 50 5 HFBARN CN1C(=O)C(=C2C[C@H](c3c4ccccc4cc4ccccc43)NN2)C(=O)N(C)C1=O ZINC000005423570 560584883 /nfs/dbraw/zinc/58/48/83/560584883.db2.gz VKYJCWSLJHRWKF-QGZVFWFLSA-N 0 0 400.438 2.837 50 5 HFBARN Nc1ccc(C(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1[N+](=O)[O-] ZINC000005658506 560636940 /nfs/dbraw/zinc/63/69/40/560636940.db2.gz NOIAHEZHFKYBTF-UHFFFAOYSA-N 0 0 405.235 2.668 50 5 HFBARN CCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(Cc2ccc(C)cc2)c1=N ZINC000100851450 560760057 /nfs/dbraw/zinc/76/00/57/560760057.db2.gz PWIFMPSYRGQJEE-UHFFFAOYSA-N 0 0 401.470 2.544 50 5 HFBARN Cn1c2ccc([N+](=O)[O-])cc2s/c1=N/C(=O)CCS(=O)(=O)c1ccc(F)cc1 ZINC000012237958 568455230 /nfs/dbraw/zinc/45/52/30/568455230.db2.gz AXBYWVZTHQLCPH-HTXNQAPBSA-N 0 0 423.447 2.578 50 5 HFBARN CC(C)OC(=O)c1cc(NC(=O)Cn2cc([N+](=O)[O-])cn2)cc(C(=O)OC(C)C)c1 ZINC000000651327 568457930 /nfs/dbraw/zinc/45/79/30/568457930.db2.gz OYBDHJWWRRPIPH-UHFFFAOYSA-N 0 0 418.406 2.560 50 5 HFBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2ncccc12 ZINC000024759626 568461449 /nfs/dbraw/zinc/46/14/49/568461449.db2.gz RWZASSSNXFXTGH-UHFFFAOYSA-N 0 0 412.471 2.795 50 5 HFBARN O=C(c1ccc(Cn2ccc([N+](=O)[O-])n2)cc1)N1CCN(Cc2ccccc2)CC1 ZINC000020149719 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ZINC000002985770 568833063 /nfs/dbraw/zinc/83/30/63/568833063.db2.gz ADVDABKBRWKGBC-UHFFFAOYSA-N 0 0 403.416 2.907 50 5 HFBARN CC(C)n1nccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000005972348 568833542 /nfs/dbraw/zinc/83/35/42/568833542.db2.gz CGRAWBLFTWCSQK-UHFFFAOYSA-N 0 0 401.423 2.768 50 5 HFBARN C[C@@H](C(=O)NCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057456065 568837920 /nfs/dbraw/zinc/83/79/20/568837920.db2.gz SQUMUOBFMKTKCY-KRWDZBQOSA-N 0 0 419.485 2.970 50 5 HFBARN CC(=O)Nc1cccc(-n2c(C)nnc2Sc2ccc(C(N)=O)cc2[N+](=O)[O-])c1 ZINC000012539560 568847097 /nfs/dbraw/zinc/84/70/97/568847097.db2.gz KRTTWSOXFXMNSD-UHFFFAOYSA-N 0 0 412.431 2.692 50 5 HFBARN CNC(=O)[C@@H]1CCCN(C(=O)c2ccc(N3C[C@H](C)C[C@@H](C)C3)c([N+](=O)[O-])c2)C1 ZINC000230210129 568855126 /nfs/dbraw/zinc/85/51/26/568855126.db2.gz IGYCEQWIDHMCAW-BFYDXBDKSA-N 0 0 402.495 2.675 50 5 HFBARN Cc1ccccc1CN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000012554490 568855213 /nfs/dbraw/zinc/85/52/13/568855213.db2.gz HVHVADSYHBHFCJ-UHFFFAOYSA-N 0 0 405.476 2.561 50 5 HFBARN CN(C)C(=O)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000003130745 568857436 /nfs/dbraw/zinc/85/74/36/568857436.db2.gz QAKLULBVOFIQHE-SECBINFHSA-N 0 0 414.702 2.849 50 5 HFBARN CN1CCN(S(=O)(=O)c2ccc(NCc3cccc(Cl)c3)c([N+](=O)[O-])c2)CC1 ZINC000012564809 568859748 /nfs/dbraw/zinc/85/97/48/568859748.db2.gz VWWDZHWOBSPDIO-UHFFFAOYSA-N 0 0 424.910 2.796 50 5 HFBARN C[C@H](C(=O)N1CCCC1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000058161832 568894276 /nfs/dbraw/zinc/89/42/76/568894276.db2.gz XOXPAACXJCEYJD-CYBMUJFWSA-N 0 0 400.401 2.747 50 5 HFBARN COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)c([N+](=O)[O-])cc1OC ZINC000003411976 568898293 /nfs/dbraw/zinc/89/82/93/568898293.db2.gz WBUDBFFWKWNHJD-GFCCVEGCSA-N 0 0 417.418 2.862 50 5 HFBARN Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Cl)C2=O)cc1[N+](=O)[O-] ZINC000003593774 568918376 /nfs/dbraw/zinc/91/83/76/568918376.db2.gz HKAQIIXPXXGSNI-LJQANCHMSA-N 0 0 416.821 2.962 50 5 HFBARN C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000012749932 568937681 /nfs/dbraw/zinc/93/76/81/568937681.db2.gz HNGAYTLLHNORPC-CQSZACIVSA-N 0 0 412.446 2.978 50 5 HFBARN CCc1ccccc1N1C[C@@H](C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)CC1=O ZINC000059057116 568939185 /nfs/dbraw/zinc/93/91/85/568939185.db2.gz PPOYASDTDXRCNP-SFHVURJKSA-N 0 0 422.485 2.859 50 5 HFBARN COC(=O)[C@@H](C)Oc1cc(O[C@H](C)C(=O)OC)c2c(c1)oc1ccccc1c2=O ZINC000004083853 568939568 /nfs/dbraw/zinc/93/95/68/568939568.db2.gz RETDYBOPJHDCOD-VXGBXAGGSA-N 0 0 400.383 2.827 50 5 biogenic HFBARN Cc1ccc(OCCNC(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)c(C)c1 ZINC000012764219 568947283 /nfs/dbraw/zinc/94/72/83/568947283.db2.gz UARCRPOITTUOIZ-UHFFFAOYSA-N 0 0 422.441 2.875 50 5 HFBARN Cc1cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)ccc1[N+](=O)[O-] ZINC000012764971 568947920 /nfs/dbraw/zinc/94/79/20/568947920.db2.gz IBFCVFIKUATALL-AWEZNQCLSA-N 0 0 410.430 2.739 50 5 HFBARN CS(=O)(=O)c1ccc(NCCNC(=O)[C@H]2CCCc3ccccc32)c([N+](=O)[O-])c1 ZINC000012769388 568950614 /nfs/dbraw/zinc/95/06/14/568950614.db2.gz RJYOHIBRHVMMFI-KRWDZBQOSA-N 0 0 417.487 2.647 50 5 HFBARN CCN(CC)S(=O)(=O)c1ccc(NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 ZINC000008054815 568970893 /nfs/dbraw/zinc/97/08/93/568970893.db2.gz PMIXANXLYQCTNC-UHFFFAOYSA-N 0 0 407.448 2.966 50 5 HFBARN CC(C)[C@@H](NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 ZINC000008124458 568974704 /nfs/dbraw/zinc/97/47/04/568974704.db2.gz DBYMDHRODAPAQZ-HXUWFJFHSA-N 0 0 413.430 2.609 50 5 HFBARN Nn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cccc(Cl)c1 ZINC000006053032 568988418 /nfs/dbraw/zinc/98/84/18/568988418.db2.gz WFZCYGIQCNXYTJ-UHFFFAOYSA-N 0 0 404.839 2.951 50 5 HFBARN COc1ccc(C(=O)NCC(=O)NCc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000015976961 569025140 /nfs/dbraw/zinc/02/51/40/569025140.db2.gz XSWVTCJTNKKVNB-UHFFFAOYSA-N 0 0 411.336 2.668 50 5 HFBARN Cc1cc(C(=O)O[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000016221188 569030001 /nfs/dbraw/zinc/03/00/01/569030001.db2.gz UWOPBPMUIBMBHM-QGZVFWFLSA-N 0 0 411.458 2.793 50 5 HFBARN CN1CCN(S(=O)(=O)c2ccc(Oc3ccc(F)c(F)c3)c([N+](=O)[O-])c2)CC1 ZINC000035574321 569046052 /nfs/dbraw/zinc/04/60/52/569046052.db2.gz JGLYTEQUEQMGCK-UHFFFAOYSA-N 0 0 413.402 2.601 50 5 HFBARN O=C1CN(C2CC2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000001896933 569057153 /nfs/dbraw/zinc/05/71/53/569057153.db2.gz BVZBHTXRLVLMED-KNQAVFIVSA-N 0 0 416.437 2.923 50 5 HFBARN C[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1NCCO)C(=O)Nc1ccc(Cl)cc1 ZINC000006465381 569057864 /nfs/dbraw/zinc/05/78/64/569057864.db2.gz AYFGJZLUIYJORQ-NSHDSACASA-N 0 0 407.810 2.836 50 5 HFBARN COc1cc([N+](=O)[O-])c(C(=O)N[C@H](CO)C[C@@H](O)c2ccccc2)cc1SC ZINC000089423815 569060190 /nfs/dbraw/zinc/06/01/90/569060190.db2.gz PLTJKMNEJPRJCX-XJKSGUPXSA-N 0 0 406.460 2.540 50 5 HFBARN COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1OC ZINC000006545560 569065010 /nfs/dbraw/zinc/06/50/10/569065010.db2.gz UUPGHGCFMDDBKO-NSHDSACASA-N 0 0 404.375 2.805 50 5 HFBARN O=C(NC1CC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@@H]12 ZINC000035894480 569065118 /nfs/dbraw/zinc/06/51/18/569065118.db2.gz QHWZRLFIDXBXSF-UWJYYQICSA-N 0 0 410.449 2.880 50 5 HFBARN CC(C)[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000002068230 569072976 /nfs/dbraw/zinc/07/29/76/569072976.db2.gz AAUHRYMOXGIHPM-SFHVURJKSA-N 0 0 410.382 2.642 50 5 HFBARN Cc1cccc(C)c1NC(=O)CNc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-] ZINC000006912986 569179508 /nfs/dbraw/zinc/17/95/08/569179508.db2.gz NYBWVINNMYDDDN-UHFFFAOYSA-N 0 0 420.491 2.949 50 5 HFBARN C[C@@H](Sc1nnc(C(F)(F)F)n1N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000036791588 569228546 /nfs/dbraw/zinc/22/85/46/569228546.db2.gz DAHUHOAKCYXRLP-RXMQYKEDSA-N 0 0 410.765 2.692 50 5 HFBARN COc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1 ZINC000010218756 569253712 /nfs/dbraw/zinc/25/37/12/569253712.db2.gz AEPXELAFHZRPNX-UHFFFAOYSA-N 0 0 408.432 2.805 50 5 HFBARN COc1ccccc1[C@H](C)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000089909827 569268345 /nfs/dbraw/zinc/26/83/45/569268345.db2.gz UNPJBFNZHLZRSF-AWEZNQCLSA-N 0 0 421.475 2.797 50 5 HFBARN Cc1c(C(N)=O)sc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1C(=O)OC(C)C ZINC000002102295 569281257 /nfs/dbraw/zinc/28/12/57/569281257.db2.gz UNGMWCSBVJYJQJ-UHFFFAOYSA-N 0 0 421.431 2.646 50 5 HFBARN O=C(CSc1nnnn1-c1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000027572253 569374742 /nfs/dbraw/zinc/37/47/42/569374742.db2.gz DYLTVHPPAIYJOU-UHFFFAOYSA-N 0 0 413.444 2.911 50 5 HFBARN CCOC(=O)C1=C(CN2CCCCCC2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000055226455 569395034 /nfs/dbraw/zinc/39/50/34/569395034.db2.gz BIVGJUAVKZJSRQ-SFHVURJKSA-N 0 0 402.451 2.642 50 5 HFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O ZINC000012371141 569400384 /nfs/dbraw/zinc/40/03/84/569400384.db2.gz LFHKQZIDMYRDRT-UHFFFAOYSA-N 0 0 413.839 2.662 50 5 HFBARN O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCc1ccc(OCC(F)(F)F)cc1 ZINC000012790646 569403352 /nfs/dbraw/zinc/40/33/52/569403352.db2.gz AXILUKKDRKTIKM-UHFFFAOYSA-N 0 0 411.336 2.582 50 5 HFBARN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1cccc(S(=O)(=O)NC2CC2)c1 ZINC000012989742 569406053 /nfs/dbraw/zinc/40/60/53/569406053.db2.gz ZRRRZXSDYISCPD-ZDUSSCGKSA-N 0 0 403.460 2.869 50 5 HFBARN CC(C)OC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)OC(C)C)C(=O)C[C@]1(C)O ZINC000013154459 569410101 /nfs/dbraw/zinc/41/01/01/569410101.db2.gz AQIDWBRXCNUVNG-WIRSXHRWSA-N 0 0 421.446 2.538 50 5 HFBARN Cc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)c(C)c1 ZINC000019797521 569429775 /nfs/dbraw/zinc/42/97/75/569429775.db2.gz ONTOJHWIUQBVTG-FQEVSTJZSA-N 0 0 408.458 2.666 50 5 HFBARN CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(F)cc2[N+](=O)[O-])C1=O ZINC000008644141 571097715 /nfs/dbraw/zinc/09/77/15/571097715.db2.gz GWTLALCARCENAF-IBGZPJMESA-N 0 0 400.366 2.530 50 5 HFBARN CCN(Cc1cccc(F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000008705752 571103158 /nfs/dbraw/zinc/10/31/58/571103158.db2.gz TXYFIEGIZNZVKZ-UHFFFAOYSA-N 0 0 423.466 2.781 50 5 HFBARN O=C(CCc1nc(-c2ccc(F)cc2)no1)NC[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000040012857 571138402 /nfs/dbraw/zinc/13/84/02/571138402.db2.gz VURGDTREOOVJMX-MRXNPFEDSA-N 0 0 400.366 2.566 50 5 HFBARN O=C([C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCCCCCC1 ZINC000040060219 571146895 /nfs/dbraw/zinc/14/68/95/571146895.db2.gz ZQWQJTARGYQNCX-SFHVURJKSA-N 0 0 409.508 2.931 50 5 HFBARN O=C(NCCCN1CCc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000040069096 571149152 /nfs/dbraw/zinc/14/91/52/571149152.db2.gz HPIGZDOUNJEGCD-UHFFFAOYSA-N 0 0 409.490 2.879 50 5 HFBARN Cc1ncc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000040122016 571177996 /nfs/dbraw/zinc/17/79/96/571177996.db2.gz YAYGAYDQKGZZNP-UHFFFAOYSA-N 0 0 422.363 2.915 50 5 HFBARN CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3CC3[N+](=O)[O-])ccc2C)cc1 ZINC000040143713 571194077 /nfs/dbraw/zinc/19/40/77/571194077.db2.gz YDVFWTYSIQIQLG-DLBZAZTESA-N 0 0 419.459 2.798 50 5 HFBARN O=C(Nc1ccc(F)cc1)NC1CCN(c2ncc([N+](=O)[O-])c(NC3CC3)n2)CC1 ZINC000040153764 571201198 /nfs/dbraw/zinc/20/11/98/571201198.db2.gz YDDIMXHGFYOHEX-UHFFFAOYSA-N 0 0 415.429 2.889 50 5 HFBARN O=C(c1ccccc1F)N1CCC(Nc2ncc([N+](=O)[O-])c(NC3CC3)n2)CC1 ZINC000040153693 571201323 /nfs/dbraw/zinc/20/13/23/571201323.db2.gz XNZIJSAIRMKNHM-UHFFFAOYSA-N 0 0 400.414 2.815 50 5 HFBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncn1-c1ccccc1OC ZINC000009662080 571277699 /nfs/dbraw/zinc/27/76/99/571277699.db2.gz HINMBRRZGYCNQY-UHFFFAOYSA-N 0 0 415.431 2.924 50 5 HFBARN CCCN(CC(=O)Nc1ccccc1C)S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000009836318 571287881 /nfs/dbraw/zinc/28/78/81/571287881.db2.gz DQRZZABFHGBRTA-UHFFFAOYSA-N 0 0 421.475 2.951 50 5 HFBARN O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCCNc1ccc([N+](=O)[O-])cc1 ZINC000009890854 571289567 /nfs/dbraw/zinc/28/95/67/571289567.db2.gz HTTFLUQKRXOERP-UHFFFAOYSA-N 0 0 418.759 2.657 50 5 HFBARN COc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009963357 571292996 /nfs/dbraw/zinc/29/29/96/571292996.db2.gz GPRPRLWENHXDDP-LLVKDONJSA-N 0 0 400.420 2.698 50 5 HFBARN C[C@@H](OC(=O)[C@@H]1Cc2ccccc2C(=O)O1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000010415430 571302163 /nfs/dbraw/zinc/30/21/63/571302163.db2.gz ZWAXXKSIAGVNNU-HWPZZCPQSA-N 0 0 418.789 2.900 50 5 HFBARN COc1ccccc1N1CCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1 ZINC000004054494 132270484 /nfs/dbraw/zinc/27/04/84/132270484.db2.gz LTAPJQQHQNDNEC-UHFFFAOYSA-N 0 0 411.867 2.768 50 5 HFBARN CCOC(=O)N1CCN(c2ccc(C(=O)NC3CCCCC3)cc2[N+](=O)[O-])CC1 ZINC000004660059 132281039 /nfs/dbraw/zinc/28/10/39/132281039.db2.gz JGTOIHPVIURXEZ-UHFFFAOYSA-N 0 0 404.467 2.936 50 5 HFBARN Cc1ccc(CN2C[C@H](C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)CC2=O)cc1 ZINC000006579690 132311817 /nfs/dbraw/zinc/31/18/17/132311817.db2.gz 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/nfs/dbraw/zinc/72/17/59/568721759.db2.gz NROHRHZEKCTYGD-ZBEGNZNMSA-N 0 0 415.427 2.968 50 5 HFBARN O=C(Cc1ccccc1Cl)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000025021808 568725522 /nfs/dbraw/zinc/72/55/22/568725522.db2.gz MPFGODSEHFHUOS-UHFFFAOYSA-N 0 0 417.849 2.683 50 5 HFBARN Cc1nc(C2CC2)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316923 568725967 /nfs/dbraw/zinc/72/59/67/568725967.db2.gz RDMQSHOUHWEDJY-UHFFFAOYSA-N 0 0 424.505 2.965 50 5 HFBARN O=C1C[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1 ZINC000001050053 568764855 /nfs/dbraw/zinc/76/48/55/568764855.db2.gz XWVBLRRMMCHTJB-DIFFPNOSSA-N 0 0 406.391 2.676 50 5 HFBARN Cn1c2cc(Br)c(NC(=O)c3cccc([N+](=O)[O-])c3)cc2n(C)c1=O ZINC000001060518 568765813 /nfs/dbraw/zinc/76/58/13/568765813.db2.gz IQTCDUIQBFMZLV-UHFFFAOYSA-N 0 0 405.208 2.800 50 5 HFBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCc1csc(-c2ccco2)n1 ZINC000025431648 568768332 /nfs/dbraw/zinc/76/83/32/568768332.db2.gz 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HFBARN Cc1nn(CC(=O)Nc2ccccc2I)c(C)c1[N+](=O)[O-] ZINC000002763464 568807167 /nfs/dbraw/zinc/80/71/67/568807167.db2.gz IHDSBBQRGUGSND-UHFFFAOYSA-N 0 0 400.176 2.651 50 5 HFBARN CCOC(=O)c1sc2ncn3nc([C@H](C)n4cc([N+](=O)[O-])cn4)nc3c2c1C ZINC000002790261 568808593 /nfs/dbraw/zinc/80/85/93/568808593.db2.gz JTFIVZNZVMGCEK-VIFPVBQESA-N 0 0 401.408 2.538 50 5 HFBARN COc1ccc([N+](=O)[O-])cc1C1=N/C(=C/c2ccc(OC(C)=O)c(OC)c2)C(=O)O1 ZINC000002941830 568819429 /nfs/dbraw/zinc/81/94/29/568819429.db2.gz UBHWIBBNAUQREZ-OVCLIPMQSA-N 0 0 412.354 2.882 50 5 HFBARN Cc1cccc(N2CCN(CCNc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)c1 ZINC000031577129 568836439 /nfs/dbraw/zinc/83/64/39/568836439.db2.gz MLMRSLIRLAAMQA-UHFFFAOYSA-N 0 0 418.519 2.541 50 5 HFBARN COc1ccc(OCCNc2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])cc1 ZINC000012515043 568840460 /nfs/dbraw/zinc/84/04/60/568840460.db2.gz AABOEHJWLRGXQW-UHFFFAOYSA-N 0 0 409.464 2.781 50 5 HFBARN CN(c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])[C@@H]1CCc2ccccc21 ZINC000012528279 568843906 /nfs/dbraw/zinc/84/39/06/568843906.db2.gz JWHQRRNLKVXCSK-GOSISDBHSA-N 0 0 417.487 2.739 50 5 HFBARN COc1cccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000003170552 568859503 /nfs/dbraw/zinc/85/95/03/568859503.db2.gz QDJUMGKHORJPAK-QGZVFWFLSA-N 0 0 419.459 2.785 50 5 HFBARN C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057945267 568869451 /nfs/dbraw/zinc/86/94/51/568869451.db2.gz KKBUQYVVXSWZFW-HNNXBMFYSA-N 0 0 412.446 2.515 50 5 HFBARN COc1ccc(N(C)C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1OC ZINC000058155261 568893122 /nfs/dbraw/zinc/89/31/22/568893122.db2.gz LPSLTCHETGPNCJ-UHFFFAOYSA-N 0 0 401.419 2.725 50 5 HFBARN CCCc1ccc([C@H](C)N(CC(N)=O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000058154961 568893165 /nfs/dbraw/zinc/89/31/65/568893165.db2.gz WWPGKDUECLLYBT-AWEZNQCLSA-N 0 0 405.476 2.785 50 5 HFBARN Cc1cc(C(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(C)n1Cc1ccco1 ZINC000003420466 568899831 /nfs/dbraw/zinc/89/98/31/568899831.db2.gz UDYFNVWRIGZDDJ-UHFFFAOYSA-N 0 0 414.418 2.894 50 5 HFBARN COC(=O)[C@H](C)Oc1cc(O[C@@H](C)C(=O)OC)c2c(c1)oc1ccccc1c2=O ZINC000004083847 568939480 /nfs/dbraw/zinc/93/94/80/568939480.db2.gz RETDYBOPJHDCOD-RYUDHWBXSA-N 0 0 400.383 2.827 50 5 biogenic HFBARN CC(C)c1n[nH]c(C(=O)NC[C@@H](c2ccccc2Cl)N2CCOCC2)c1[N+](=O)[O-] ZINC000084622404 568953500 /nfs/dbraw/zinc/95/35/00/568953500.db2.gz KSCDIKTZTLLPSE-HNNXBMFYSA-N 0 0 421.885 2.898 50 5 HFBARN O=C(NCCSc1nc(-c2ccccc2)c[nH]1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000004315966 568961937 /nfs/dbraw/zinc/96/19/37/568961937.db2.gz QSJRPQHEHXGMJJ-UHFFFAOYSA-N 0 0 411.443 2.832 50 5 HFBARN CCc1ccc(N2C(=O)N(c3cccc([N+](=O)[O-])c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000008064219 568971231 /nfs/dbraw/zinc/97/12/31/568971231.db2.gz NVWABKGLXPPOSJ-ROUUACIJSA-N 0 0 401.444 2.769 50 5 HFBARN CNS(=O)(=O)c1ccc(NCC(=O)Nc2cccc(Cl)c2C)c([N+](=O)[O-])c1 ZINC000008203832 568982509 /nfs/dbraw/zinc/98/25/09/568982509.db2.gz KSODGTQAQRJMCV-UHFFFAOYSA-N 0 0 412.855 2.515 50 5 HFBARN O=C(c1ccc([N+](=O)[O-])o1)N1CCN(CCCc2nc(-c3cccs3)no2)CC1 ZINC000053195597 568987815 /nfs/dbraw/zinc/98/78/15/568987815.db2.gz BIDKYDTYCALUPW-UHFFFAOYSA-N 0 0 417.447 2.690 50 5 HFBARN COc1ccc(OC)c([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000006052536 568988221 /nfs/dbraw/zinc/98/82/21/568988221.db2.gz LUZZITRFTONOBV-SFHVURJKSA-N 0 0 412.402 2.879 50 5 HFBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N(C)c2ccccc2)c([N+](=O)[O-])c1 ZINC000006084856 568997121 /nfs/dbraw/zinc/99/71/21/568997121.db2.gz ZGUSFRWDFMGCAX-UHFFFAOYSA-N 0 0 421.475 2.667 50 5 HFBARN CCN(Cc1ccc(OC)c(F)c1)C(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1 ZINC000008447681 569003718 /nfs/dbraw/zinc/00/37/18/569003718.db2.gz RRELZMGMAXTGRW-UHFFFAOYSA-N 0 0 405.382 2.530 50 5 HFBARN Cc1ccc(OCCN(C)C(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)cc1 ZINC000012895926 569020323 /nfs/dbraw/zinc/02/03/23/569020323.db2.gz BPUDTXWHCFOZOK-UHFFFAOYSA-N 0 0 422.441 2.909 50 5 HFBARN Cc1c(NC(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cccc1[N+](=O)[O-] ZINC000006200727 569031894 /nfs/dbraw/zinc/03/18/94/569031894.db2.gz KDKPXTALLRVRML-UHFFFAOYSA-N 0 0 421.475 2.998 50 5 HFBARN Cc1ccc(Oc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1C ZINC000035574375 569046026 /nfs/dbraw/zinc/04/60/26/569046026.db2.gz LXMCIULREVRYGD-UHFFFAOYSA-N 0 0 405.476 2.940 50 5 HFBARN COC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1[C@H](C(=O)OC)CC2 ZINC000001745205 569048804 /nfs/dbraw/zinc/04/88/04/569048804.db2.gz YKURBSSUYWJYME-LLVKDONJSA-N 0 0 404.400 2.898 50 5 HFBARN O=[N+]([O-])c1ccc(-c2nnc(CN(C3CCCC3)S(=O)(=O)N3CCCC3)o2)cc1 ZINC000013007522 569049789 /nfs/dbraw/zinc/04/97/89/569049789.db2.gz XETNYZVWYAJGNC-UHFFFAOYSA-N 0 0 421.479 2.730 50 5 HFBARN COCCCN1Cc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2O[C@@H](C)C1=O ZINC000035883923 569064560 /nfs/dbraw/zinc/06/45/60/569064560.db2.gz FVFZLRSBUMKEOE-AWEZNQCLSA-N 0 0 413.430 2.993 50 5 HFBARN COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002062991 569072979 /nfs/dbraw/zinc/07/29/79/569072979.db2.gz IVHUVQQIAMJHLU-UHFFFAOYSA-N 0 0 414.370 2.526 50 5 HFBARN CN(CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])Cc1nc2ccccc2c(=O)[nH]1 ZINC000036321646 569136753 /nfs/dbraw/zinc/13/67/53/569136753.db2.gz UGSOOZMPAUVIJP-UHFFFAOYSA-N 0 0 401.810 2.555 50 5 HFBARN Cc1cc(NC(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn32)on1 ZINC000036662681 569217345 /nfs/dbraw/zinc/21/73/45/569217345.db2.gz AMVVRPICHUDLMC-UHFFFAOYSA-N 0 0 411.403 2.727 50 5 HFBARN CC(C)NS(=O)(=O)c1ccc(NCc2nnc(-c3ccccc3)[nH]2)c([N+](=O)[O-])c1 ZINC000065587946 569236544 /nfs/dbraw/zinc/23/65/44/569236544.db2.gz HDXLCSGDDUXUJF-UHFFFAOYSA-N 0 0 416.463 2.679 50 5 HFBARN C[C@@H]1CN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CCN1CC(C)(C)O ZINC000170602684 569243765 /nfs/dbraw/zinc/24/37/65/569243765.db2.gz KCIGJJRRWUFEKY-CYBMUJFWSA-N 0 0 404.492 2.636 50 5 HFBARN O=C(c1ccc([N+](=O)[O-])s1)N1CCN(C(=O)c2noc3c2CCCCC3)CC1 ZINC000170602145 569243863 /nfs/dbraw/zinc/24/38/63/569243863.db2.gz CDDBRRVVGONDQS-UHFFFAOYSA-N 0 0 404.448 2.511 50 5 HFBARN CC(=O)N1CCN(Cc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)CC1 ZINC000089954526 569269906 /nfs/dbraw/zinc/26/99/06/569269906.db2.gz INYMSYUTUHJRSS-UHFFFAOYSA-N 0 0 417.853 2.560 50 5 HFBARN CCN1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1 ZINC000089977276 569270453 /nfs/dbraw/zinc/27/04/53/569270453.db2.gz VEIWXFDGSDHWNG-CQSZACIVSA-N 0 0 401.419 2.564 50 5 HFBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1nc2n(n1)[C@H](c1ccccc1)CC(=O)N2 ZINC000017029315 569271946 /nfs/dbraw/zinc/27/19/46/569271946.db2.gz FXRPIVYFTQTTRJ-SCOAYWHSSA-N 0 0 404.386 2.770 50 5 HFBARN Cn1c(=O)c2c(n(C)c1=O)Oc1ccccc1N[C@H]2c1cc([N+](=O)[O-])ccc1Cl ZINC000002322978 569375114 /nfs/dbraw/zinc/37/51/14/569375114.db2.gz AWNNIEDOKBWDMF-INIZCTEOSA-N 0 0 414.805 2.953 50 5 HFBARN Cc1c(NC(=O)c2cccc([N+](=O)[O-])c2)cc(C(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000012372380 569400526 /nfs/dbraw/zinc/40/05/26/569400526.db2.gz NPQUJSCBTPDLEZ-UHFFFAOYSA-N 0 0 414.374 2.536 50 5 HFBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccsc2)CC1 ZINC000012983123 569405760 /nfs/dbraw/zinc/40/57/60/569405760.db2.gz WGTWJHHUMWOFER-HWKANZROSA-N 0 0 421.500 2.511 50 5 HFBARN CCOC(=O)C1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@](O)(c2ccc(Cl)cc2)C1 ZINC000027534233 571049461 /nfs/dbraw/zinc/04/94/61/571049461.db2.gz BXPLPMDYRAFEFN-IBGZPJMESA-N 0 0 417.805 2.859 50 5 HFBARN Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2C)c(C)c1S(=O)(=O)N1CCCCCC1 ZINC000008611203 571094702 /nfs/dbraw/zinc/09/47/02/571094702.db2.gz DXBLSMXGVRDWSO-UHFFFAOYSA-N 0 0 420.491 2.970 50 5 HFBARN Cc1ccc(N2C(=O)N(c3cccc([N+](=O)[O-])c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000008843969 571124705 /nfs/dbraw/zinc/12/47/05/571124705.db2.gz TUSCQTTUPRKLSL-MSOLQXFVSA-N 0 0 401.444 2.824 50 5 HFBARN CCn1nnc2cc(C(=O)O[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)ccc21 ZINC000008943713 571169514 /nfs/dbraw/zinc/16/95/14/571169514.db2.gz QNJXPEKPWZQMML-NSHDSACASA-N 0 0 413.390 2.552 50 5 HFBARN O=C([C@H]1C[C@H]1[N+](=O)[O-])N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000040115909 571173729 /nfs/dbraw/zinc/17/37/29/571173729.db2.gz CMFDXNXNBXMTCT-RBUKOAKNSA-N 0 0 401.413 2.864 50 5 HFBARN O=c1c2ccccc2nc(SCCOc2cccc([N+](=O)[O-])c2)n1CCCO ZINC000040123078 571178802 /nfs/dbraw/zinc/17/88/02/571178802.db2.gz CEHCVRXMPWVGIQ-UHFFFAOYSA-N 0 0 401.444 2.858 50 5 HFBARN CNS(=O)(=O)c1ccc(Nc2ccc(OC[C@@H]3CCCO3)cc2)c([N+](=O)[O-])c1 ZINC000040153789 571201168 /nfs/dbraw/zinc/20/11/68/571201168.db2.gz DSBAFBBVSKMHIC-HNNXBMFYSA-N 0 0 407.448 2.804 50 5 HFBARN CCOC(=O)c1cc(C(=O)NCc2ccc(-n3ccnc3C)nc2)cc([N+](=O)[O-])c1 ZINC000040156077 571203130 /nfs/dbraw/zinc/20/31/30/571203130.db2.gz VVTDBWSOHPPOJN-UHFFFAOYSA-N 0 0 409.402 2.591 50 5 HFBARN Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCC(C)CC1 ZINC000009569722 571268683 /nfs/dbraw/zinc/26/86/83/571268683.db2.gz YCBTYSZPPIFUJJ-UHFFFAOYSA-N 0 0 406.464 2.517 50 5 HFBARN O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009599828 571272799 /nfs/dbraw/zinc/27/27/99/571272799.db2.gz SIUDVTOCKHVHTM-UHFFFAOYSA-N 0 0 407.415 2.825 50 5 HFBARN O=C(CSc1ccc2nnc(-c3ccncc3)n2n1)Nc1cccc([N+](=O)[O-])c1 ZINC000009599848 571272876 /nfs/dbraw/zinc/27/28/76/571272876.db2.gz BUFYCVPSQAPKLX-UHFFFAOYSA-N 0 0 407.415 2.825 50 5 HFBARN CCc1ccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000010272623 571298951 /nfs/dbraw/zinc/29/89/51/571298951.db2.gz GUDHJRGZOHYQJK-RTBURBONSA-N 0 0 415.471 2.765 50 5 HFBARN COC(=O)c1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc([N+](=O)[O-])c1 ZINC000000678054 132230703 /nfs/dbraw/zinc/23/07/03/132230703.db2.gz BTXAWRKEMFXORL-UHFFFAOYSA-N 0 0 403.822 2.997 50 5 HFBARN COc1cccc(N2CCN(C(=O)c3ccc4nc5ccccc5c(=O)n4c3)CC2)c1 ZINC000002965652 132260862 /nfs/dbraw/zinc/26/08/62/132260862.db2.gz ZSIMBSROIZHCRH-UHFFFAOYSA-N 0 0 414.465 2.819 50 5 HFBARN CC(=O)c1ccc(N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)cc1 ZINC000005689854 132307482 /nfs/dbraw/zinc/30/74/82/132307482.db2.gz VKDGABIFGLRUGD-UHFFFAOYSA-N 0 0 403.460 2.528 50 5 HFBARN C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)NCC(F)(F)F)cc2[N+](=O)[O-])C1 ZINC000007739662 132325601 /nfs/dbraw/zinc/32/56/01/132325601.db2.gz HAWQBSUTFDTVRB-LLVKDONJSA-N 0 0 403.357 2.666 50 5 HFBARN C[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@@H]2C1 ZINC000009014117 132335063 /nfs/dbraw/zinc/33/50/63/132335063.db2.gz YEPHOXHJHDAUQS-PTPDTQQLSA-N 0 0 414.462 2.619 50 5 HFBARN COc1ccc(CNC(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cn1 ZINC000009736539 132343112 /nfs/dbraw/zinc/34/31/12/132343112.db2.gz UPNCQTGIULALJN-UHFFFAOYSA-N 0 0 405.842 2.684 50 5 HFBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c2ccncc21 ZINC000012557955 132363801 /nfs/dbraw/zinc/36/38/01/132363801.db2.gz LNAKLXQWKVSAHQ-UHFFFAOYSA-N 0 0 416.434 2.793 50 5 HFBARN O=C(C[C@H]1Sc2ccccc2NC1=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012593084 132364774 /nfs/dbraw/zinc/36/47/74/132364774.db2.gz ZSBJFIZTTWQGQZ-GOSISDBHSA-N 0 0 412.471 2.747 50 5 HFBARN CC(C)(C)c1noc(COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])n1 ZINC000032759395 519135910 /nfs/dbraw/zinc/13/59/10/519135910.db2.gz GWMDBUAUAFCQKS-UHFFFAOYSA-N 0 0 410.452 2.639 50 5 HFBARN CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc(C3CC3)nc21 ZINC000032032486 519482692 /nfs/dbraw/zinc/48/26/92/519482692.db2.gz VNKYKRCJMOUBFK-UHFFFAOYSA-N 0 0 423.429 2.779 50 5 HFBARN COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(CN2C(=O)c3ccccc3C2=O)CC1 ZINC000040149366 521914436 /nfs/dbraw/zinc/91/44/36/521914436.db2.gz BWHSASIUQKFXND-UHFFFAOYSA-N 0 0 423.425 2.894 50 5 HFBARN CN(C(=O)CN1CCC(C(=O)NCc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000024762386 523815924 /nfs/dbraw/zinc/81/59/24/523815924.db2.gz YMHPASDJPXULPO-UHFFFAOYSA-N 0 0 410.474 2.586 50 5 HFBARN O=c1c2cc3c(=O)n(-c4cc(Cl)cc(Cl)c4)ccc3nc2ccn1CCO ZINC000040398699 527461259 /nfs/dbraw/zinc/46/12/59/527461259.db2.gz QJBOTWUPBFHXGE-UHFFFAOYSA-N 0 0 402.237 3.000 50 5 HFBARN COCCCNC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000005701034 536587569 /nfs/dbraw/zinc/58/75/69/536587569.db2.gz PUZXSQTXCGRFFQ-UHFFFAOYSA-N 0 0 406.430 2.647 50 5 HFBARN Nc1ccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] ZINC000010531782 557258446 /nfs/dbraw/zinc/25/84/46/557258446.db2.gz RIXYRLQQXVLXDW-UHFFFAOYSA-N 0 0 412.229 3.000 50 5 HFBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)nc1 ZINC000022799958 557825212 /nfs/dbraw/zinc/82/52/12/557825212.db2.gz ARGMWDVBPPDHJW-UHFFFAOYSA-N 0 0 417.274 2.808 50 5 HFBARN Cc1cc(C)cc(N2C(=O)N(c3ccc([N+](=O)[O-])cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000004393611 558486024 /nfs/dbraw/zinc/48/60/24/558486024.db2.gz VYVZQJKUYYPXIG-MSOLQXFVSA-N 0 0 401.444 2.824 50 5 HFBARN Cc1c(C(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3C)CC2)cccc1[N+](=O)[O-] ZINC000004578433 558740543 /nfs/dbraw/zinc/74/05/43/558740543.db2.gz VSZBKAFTCOYDBA-UHFFFAOYSA-N 0 0 412.402 2.718 50 5 HFBARN O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c(Cl)c1 ZINC000013881633 558889445 /nfs/dbraw/zinc/88/94/45/558889445.db2.gz UFFBYZSBZFRYIT-UHFFFAOYSA-N 0 0 400.800 2.547 50 5 HFBARN CCCCOC[C@@H]1C[C@@H](CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1 ZINC000004706743 558906799 /nfs/dbraw/zinc/90/67/99/558906799.db2.gz REGJQKBZKFXKOF-WFASDCNBSA-N 0 0 409.464 2.546 50 5 HFBARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000097111794 558995439 /nfs/dbraw/zinc/99/54/39/558995439.db2.gz KVUJUTLOSRBHAX-IEBWSBKVSA-N 0 0 415.421 2.890 50 5 HFBARN O=C(OCc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000011244757 559000638 /nfs/dbraw/zinc/00/06/38/559000638.db2.gz VNWMUYKNVMMUHU-UHFFFAOYSA-N 0 0 422.434 2.878 50 5 HFBARN COC(=O)c1sccc1NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004767764 559055254 /nfs/dbraw/zinc/05/52/54/559055254.db2.gz VXLBGNNTWDJGPI-UHFFFAOYSA-N 0 0 406.489 2.962 50 5 HFBARN O=C(COc1cccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)c1)N1CCOCC1 ZINC000033327495 559060286 /nfs/dbraw/zinc/06/02/86/559060286.db2.gz 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CC[C@H](C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1 ZINC000024771427 568462347 /nfs/dbraw/zinc/46/23/47/568462347.db2.gz IFRKMFCTPUGKNU-IBGZPJMESA-N 0 0 417.487 2.622 50 5 HFBARN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019923900 568585659 /nfs/dbraw/zinc/58/56/59/568585659.db2.gz XDKYGHYOBFIPIG-KRWDZBQOSA-N 0 0 406.460 2.909 50 5 HFBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020025971 568586275 /nfs/dbraw/zinc/58/62/75/568586275.db2.gz XBNRJYGDWCFASV-UHFFFAOYSA-N 0 0 403.822 2.935 50 5 HFBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)nc1 ZINC000020413328 568605008 /nfs/dbraw/zinc/60/50/08/568605008.db2.gz QXTPOTBRHJAMGS-UHFFFAOYSA-N 0 0 417.274 2.808 50 5 HFBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1 ZINC000020614082 568636298 /nfs/dbraw/zinc/63/62/98/568636298.db2.gz UMMWFSKOWOAFEX-UHFFFAOYSA-N 0 0 413.858 2.894 50 5 HFBARN CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO 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HFBARN CCCn1c(=N)c(C(=O)NCc2ccccc2)cc2c1nc1c(C)cccn1c2=O ZINC000100677439 569009759 /nfs/dbraw/zinc/00/97/59/569009759.db2.gz QAISFCKTMKIHDE-UHFFFAOYSA-N 0 0 401.470 2.777 50 5 HFBARN COc1ccc(CC(=O)NCCc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC ZINC000016143236 569029384 /nfs/dbraw/zinc/02/93/84/569029384.db2.gz IQNUSEGNSBXAGR-UHFFFAOYSA-N 0 0 404.419 2.531 50 5 HFBARN COc1cc(N2C[C@@H](C(=O)Nc3cccc([N+](=O)[O-])c3)CC2=O)cc(OC)c1OC ZINC000012980657 569046402 /nfs/dbraw/zinc/04/64/02/569046402.db2.gz RARALCCJJOLLQW-LBPRGKRZSA-N 0 0 415.402 2.612 50 5 HFBARN COC(=O)c1ccc(N2CCN(CC(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000036023247 569077454 /nfs/dbraw/zinc/07/74/54/569077454.db2.gz DKVOVVKCJFFEQF-UHFFFAOYSA-N 0 0 401.394 2.525 50 5 HFBARN COc1ccc(N2C(=O)C(=Cc3cc(OC)c(OC)cc3[N+](=O)[O-])NC2=S)cc1 ZINC000006645208 569079234 /nfs/dbraw/zinc/07/92/34/569079234.db2.gz GFPYURWUHJGFBO-RIYZIHGNSA-N 0 0 415.427 2.883 50 5 HFBARN COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1[N+](=O)[O-] ZINC000006653922 569082746 /nfs/dbraw/zinc/08/27/46/569082746.db2.gz PJAKUKLREFUQGV-UHFFFAOYSA-N 0 0 410.285 2.720 50 5 HFBARN CC(C)N(CC(=O)N1CCn2cccc2[C@H]1c1ccc([N+](=O)[O-])cc1)C(=O)N(C)C ZINC000006774769 569118429 /nfs/dbraw/zinc/11/84/29/569118429.db2.gz ZECNTGNXWVAXGT-HXUWFJFHSA-N 0 0 413.478 2.720 50 5 HFBARN O=C(NC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@@H]12 ZINC000169677118 569125189 /nfs/dbraw/zinc/12/51/89/569125189.db2.gz QHWZRLFIDXBXSF-UTKZUKDTSA-N 0 0 410.449 2.880 50 5 HFBARN O=C1[C@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@H](c1ccc(Cl)cc1)N1CCCN21 ZINC000138544743 569130445 /nfs/dbraw/zinc/13/04/45/569130445.db2.gz BNSAJMZXAPGHAE-RCCFBDPRSA-N 0 0 412.833 2.784 50 5 HFBARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000006946852 569188453 /nfs/dbraw/zinc/18/84/53/569188453.db2.gz FWSBTNQNFNJQBA-UHFFFAOYSA-N 0 0 413.839 2.759 50 5 HFBARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)c1cccc(OC)c1OC ZINC000007181694 569227754 /nfs/dbraw/zinc/22/77/54/569227754.db2.gz YDJMKMNPQFRSOK-NSHDSACASA-N 0 0 404.375 2.805 50 5 HFBARN Cc1ccc(OCc2ccc(C(N)=O)cc2[N+](=O)[O-])c(I)n1 ZINC000089626807 569261401 /nfs/dbraw/zinc/26/14/01/569261401.db2.gz WPUAIDBFQOQFHA-UHFFFAOYSA-N 0 0 413.171 2.581 50 5 HFBARN CCN1CCN(C(=O)[C@H](C)OC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1 ZINC000089977277 569270471 /nfs/dbraw/zinc/27/04/71/569270471.db2.gz VEIWXFDGSDHWNG-AWEZNQCLSA-N 0 0 401.419 2.564 50 5 HFBARN CCSCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000002080786 569277760 /nfs/dbraw/zinc/27/77/60/569277760.db2.gz ZWWFBFIDJZUZCM-INIZCTEOSA-N 0 0 423.447 2.590 50 5 HFBARN CCSCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000002080787 569277857 /nfs/dbraw/zinc/27/78/57/569277857.db2.gz ZWWFBFIDJZUZCM-MRXNPFEDSA-N 0 0 423.447 2.590 50 5 HFBARN O=C1N(c2ccc(Cl)cc2)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([N+](=O)[O-])cc1 ZINC000007718573 569302164 /nfs/dbraw/zinc/30/21/64/569302164.db2.gz WCZLWBMQHGBKHG-JKSUJKDBSA-N 0 0 407.835 2.860 50 5 HFBARN CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2cccc(C)c2)c1=O ZINC000037559712 569306784 /nfs/dbraw/zinc/30/67/84/569306784.db2.gz LYAGVEQRTUZCBD-UHFFFAOYSA-N 0 0 405.414 2.634 50 5 HFBARN CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccccc2C)c1=O ZINC000037560177 569306967 /nfs/dbraw/zinc/30/69/67/569306967.db2.gz ZVMVDCZCJAWTFD-UHFFFAOYSA-N 0 0 405.414 2.634 50 5 HFBARN O=c1c2c3nc4ccccc4nc3n(C[C@H]3CCCO3)c2ncn1C[C@H]1CCCO1 ZINC000002220720 569312967 /nfs/dbraw/zinc/31/29/67/569312967.db2.gz DJUCCVCQOMVAJM-HUUCEWRRSA-N 0 0 405.458 2.652 50 5 HFBARN O=C(c1cccc([N+](=O)[O-])c1)N(C(=O)c1cccc([N+](=O)[O-])c1)C1=NCCS1 ZINC000002223767 569313376 /nfs/dbraw/zinc/31/33/76/569313376.db2.gz BPTWOKGZGQXNNP-UHFFFAOYSA-N 0 0 400.372 2.888 50 5 HFBARN CCN1C(=O)[C@H]2[C@@H]3c4ccccc4C=CN3[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000252694470 569320179 /nfs/dbraw/zinc/32/01/79/569320179.db2.gz LFBANCJFDNIJKX-FUMNGEBKSA-N 0 0 417.421 2.808 50 5 biogenic HFBARN CNC(=O)[C@@H]1CCCN(C(=O)c2ccc(N3C[C@@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)C1 ZINC000225420893 569395658 /nfs/dbraw/zinc/39/56/58/569395658.db2.gz IGYCEQWIDHMCAW-YQQAZPJKSA-N 0 0 402.495 2.675 50 5 HFBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1cc2c(cc1Br)NC(=O)CO2 ZINC000079055722 569425962 /nfs/dbraw/zinc/42/59/62/569425962.db2.gz OJTHFOFRSDHIOC-UHFFFAOYSA-N 0 0 422.191 2.706 50 5 HFBARN CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)N1C=Cc3ccccc3[C@H]21 ZINC000019702969 569428739 /nfs/dbraw/zinc/42/87/39/569428739.db2.gz LFBANCJFDNIJKX-IYWMVGAKSA-N 0 0 417.421 2.808 50 5 biogenic HFBARN COc1ccc(NC(=O)[C@@H](C)N(C)CC(=O)Nc2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000008472371 571053086 /nfs/dbraw/zinc/05/30/86/571053086.db2.gz RKUPFGSZTLNDMG-CQSZACIVSA-N 0 0 400.435 2.809 50 5 HFBARN COc1ccc(NC(=S)N[C@@H](NC(C)=O)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 ZINC000008683008 571101033 /nfs/dbraw/zinc/10/10/33/571101033.db2.gz REKZREGUTSIEOZ-SNVBAGLBSA-N 0 0 415.686 2.722 50 5 HFBARN Cc1ccc(N2C(=O)N(c3cccc([N+](=O)[O-])c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000008843967 571124528 /nfs/dbraw/zinc/12/45/28/571124528.db2.gz TUSCQTTUPRKLSL-ROUUACIJSA-N 0 0 401.444 2.824 50 5 HFBARN CN(C)c1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)/C=C/c2cccs2)CC1 ZINC000040118504 571168584 /nfs/dbraw/zinc/16/85/84/571168584.db2.gz XGVUHFQXCLCSFC-SOFGYWHQSA-N 0 0 414.487 2.720 50 5 HFBARN O=[N+]([O-])c1cccc(OCCSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1 ZINC000040127719 571179217 /nfs/dbraw/zinc/17/92/17/571179217.db2.gz IURBEGBIUXILQH-UHFFFAOYSA-N 0 0 409.489 2.945 50 5 HFBARN CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2OC(F)F)C1 ZINC000040134235 571187245 /nfs/dbraw/zinc/18/72/45/571187245.db2.gz AFYTXPLJPRNZLS-LLVKDONJSA-N 0 0 421.422 2.587 50 5 HFBARN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@H]32)C(=O)N1C1CCCCC1 ZINC000008974777 571197899 /nfs/dbraw/zinc/19/78/99/571197899.db2.gz AFNXLSQGTMEUTP-LAUBAEHRSA-N 0 0 412.446 2.517 50 5 HFBARN Cc1nccn1-c1cc(CNC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)ccn1 ZINC000040154741 571202024 /nfs/dbraw/zinc/20/20/24/571202024.db2.gz XVEDEDXMMMKLIY-UHFFFAOYSA-N 0 0 403.402 2.600 50 5 HFBARN CCCCCCn1c(=O)[nH]c2nc3cc(NC(=O)C(F)(F)F)ccc3nc2c1=O ZINC000009027329 571212419 /nfs/dbraw/zinc/21/24/19/571212419.db2.gz MCSOFRHJAABLBN-UHFFFAOYSA-N 0 0 409.368 2.714 50 5 HFBARN Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1 ZINC000009227140 571238972 /nfs/dbraw/zinc/23/89/72/571238972.db2.gz ISJKIJUDUVORPD-UHFFFAOYSA-N 0 0 403.460 2.943 50 5 HFBARN O=c1[nH]nc(-c2ccc(F)cc2)c2c1Nc1nnnn1[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000010232643 571297432 /nfs/dbraw/zinc/29/74/32/571297432.db2.gz OLZNGHPYVXPTFC-MRXNPFEDSA-N 0 0 406.337 2.578 50 5 HFBARN CCc1ccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000010272620 571298974 /nfs/dbraw/zinc/29/89/74/571298974.db2.gz GUDHJRGZOHYQJK-RBUKOAKNSA-N 0 0 415.471 2.765 50 5 HFBARN Cc1cc(C)cc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000010272619 571298989 /nfs/dbraw/zinc/29/89/89/571298989.db2.gz KZDKFWHEEZXGDZ-MOPGFXCFSA-N 0 0 415.471 2.819 50 5 HFBARN O=C(c1cc(F)c(F)cc1[N+](=O)[O-])N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1 ZINC000004182291 132272557 /nfs/dbraw/zinc/27/25/57/132272557.db2.gz FUQMFXUFQBDSJM-UHFFFAOYSA-N 0 0 410.308 2.883 50 5 HFBARN O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000004839227 132290275 /nfs/dbraw/zinc/29/02/75/132290275.db2.gz JCILRLGHVVPXIV-UHFFFAOYSA-N 0 0 410.386 2.838 50 5 HFBARN CCCCN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]1CCC ZINC000005370495 132305442 /nfs/dbraw/zinc/30/54/42/132305442.db2.gz VQCSKHHKZHQIRB-QGZVFWFLSA-N 0 0 416.478 2.963 50 5 HFBARN O=C(c1cccn2c(=O)c3ccccc3nc12)N1CCN(c2ccccc2F)CC1 ZINC000006548855 132311670 /nfs/dbraw/zinc/31/16/70/132311670.db2.gz RSNMEEPBFMBGOF-UHFFFAOYSA-N 0 0 402.429 2.949 50 5 HFBARN CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1C ZINC000006551228 132311691 /nfs/dbraw/zinc/31/16/91/132311691.db2.gz GEIJLIMGLPMWSR-UHFFFAOYSA-N 0 0 400.435 2.679 50 5 HFBARN CC(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@@H]2c2ccccc2)C1=O ZINC000009009600 132334924 /nfs/dbraw/zinc/33/49/24/132334924.db2.gz MZVZMHPMTUOEQK-XMSQKQJNSA-N 0 0 422.441 2.802 50 5 HFBARN Cc1cc(N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)nc(C(C)C)n1 ZINC000012847475 132367687 /nfs/dbraw/zinc/36/76/87/132367687.db2.gz AWHALEXGSWXOGY-UHFFFAOYSA-N 0 0 419.507 2.636 50 5 HFBARN Cc1ccc(CCCC(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1 ZINC000044367203 524308888 /nfs/dbraw/zinc/30/88/88/524308888.db2.gz QGIPNIBISFKYBS-UHFFFAOYSA-N 0 0 419.503 2.858 50 5 HFBARN Cc1ccc(NS(=O)(=O)c2ccc(N[C@H]3CCC(=O)NC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000058201788 525301255 /nfs/dbraw/zinc/30/12/55/525301255.db2.gz FPUSJAFWGWOXGD-AWEZNQCLSA-N 0 0 418.475 2.703 50 5 HFBARN Cc1ccc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)n3C)cc1[N+](=O)[O-] ZINC000020178572 526219358 /nfs/dbraw/zinc/21/93/58/526219358.db2.gz NLNOLSNAQRHTJW-UHFFFAOYSA-N 0 0 409.446 2.946 50 5 HFBARN O=C(NCc1ccc(C(=O)N2CCCC2)cc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 ZINC000032057999 526652889 /nfs/dbraw/zinc/65/28/89/526652889.db2.gz MCSQKGLKTJOPCM-UHFFFAOYSA-N 0 0 419.441 2.947 50 5 HFBARN CCNc1cc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1[N+](=O)[O-] ZINC000004703733 535522725 /nfs/dbraw/zinc/52/27/25/535522725.db2.gz RVAFZINOPCNNKU-UHFFFAOYSA-N 0 0 404.492 2.846 50 5 HFBARN CCCCn1c(=N)c(C(=O)NCc2cccnc2)cc2c1nc1c(C)cccn1c2=O ZINC000002107132 557314431 /nfs/dbraw/zinc/31/44/31/557314431.db2.gz KKQUQLYOZWJHRV-UHFFFAOYSA-N 0 0 416.485 2.562 50 5 HFBARN COc1cc2nc3c4ccccc4n(CCN4C(=O)CCC4=O)c3nc2cc1OC ZINC000004873464 557609003 /nfs/dbraw/zinc/60/90/03/557609003.db2.gz OJMXJQCOONPMNF-UHFFFAOYSA-N 0 0 404.426 2.904 50 5 HFBARN O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000004526162 558652136 /nfs/dbraw/zinc/65/21/36/558652136.db2.gz WZNGSCLDBFLJEE-ROUUACIJSA-N 0 0 412.402 2.974 50 5 HFBARN C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000072289460 558723268 /nfs/dbraw/zinc/72/32/68/558723268.db2.gz OXAFCBMYWYBLBH-AWEZNQCLSA-N 0 0 415.425 2.911 50 5 HFBARN COc1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])cc1OC ZINC000004581204 558767187 /nfs/dbraw/zinc/76/71/87/558767187.db2.gz SLDGHJFHEKLRNA-UHFFFAOYSA-N 0 0 418.446 2.854 50 5 HFBARN O=C(CF)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000013571530 558843971 /nfs/dbraw/zinc/84/39/71/558843971.db2.gz VLXRSURXOJXMSQ-VIFPVBQESA-N 0 0 403.650 2.663 50 5 HFBARN CC(=O)Nc1ccc(S(=O)(=O)NCCNc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000004618788 558852540 /nfs/dbraw/zinc/85/25/40/558852540.db2.gz IOQDGRFORCSFFH-UHFFFAOYSA-N 0 0 412.855 2.597 50 5 HFBARN CC(C)c1cccc(N2C[C@H](C(=O)NC[C@H](O)c3ccc([N+](=O)[O-])cc3)CC2=O)c1 ZINC000023018508 558864957 /nfs/dbraw/zinc/86/49/57/558864957.db2.gz XFANOAGEXOVLJB-XLIONFOSSA-N 0 0 411.458 2.921 50 5 HFBARN O=[N+]([O-])c1ccc(OS(=O)(=O)c2ccc(I)cc2)cc1 ZINC000004666286 558874694 /nfs/dbraw/zinc/87/46/94/558874694.db2.gz ZYSLZNPXTBUCPS-UHFFFAOYSA-N 0 0 405.169 2.967 50 5 HFBARN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O ZINC000004688009 558893715 /nfs/dbraw/zinc/89/37/15/558893715.db2.gz KXBUKXBKIBZFPK-HGLKBHAMSA-N 0 0 401.400 2.983 50 5 HFBARN O=C(NC[C@H](O)c1ccc([N+](=O)[O-])cc1)c1nn(-c2ccc(F)cc2)c2c1CCC2 ZINC000011240991 558989329 /nfs/dbraw/zinc/98/93/29/558989329.db2.gz BLWXNNRBHSWHIN-IBGZPJMESA-N 0 0 410.405 2.872 50 5 HFBARN CN(C)[C@H](CNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ccccc1Cl ZINC000023192439 559032093 /nfs/dbraw/zinc/03/20/93/559032093.db2.gz CFMHPTKVBMGYSU-GOSISDBHSA-N 0 0 414.853 2.862 50 5 HFBARN CNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000004756023 559048770 /nfs/dbraw/zinc/04/87/70/559048770.db2.gz QZWBTKJGVPOQPQ-XNTDXEJSSA-N 0 0 404.220 2.874 50 5 HFBARN CCOc1ccc(N2C(=O)N(c3cccc([N+](=O)[O-])c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000004813959 559069158 /nfs/dbraw/zinc/06/91/58/559069158.db2.gz OYDNXDNYJXDNOA-ROUUACIJSA-N 0 0 417.443 2.606 50 5 HFBARN Cc1cc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)ccc1[N+](=O)[O-] ZINC000011450676 559076609 /nfs/dbraw/zinc/07/66/09/559076609.db2.gz MCIJBMREWINZQJ-UHFFFAOYSA-N 0 0 409.489 2.548 50 5 HFBARN CCC[C@H](C)NC(=O)[C@H]1CCCN(C(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)C1 ZINC000050732272 559190469 /nfs/dbraw/zinc/19/04/69/559190469.db2.gz JXRJXRXBOZOXSJ-HOTGVXAUSA-N 0 0 413.478 2.938 50 5 HFBARN O=C(COc1ccccc1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@]1(O)C(F)(F)F ZINC000005091411 559243455 /nfs/dbraw/zinc/24/34/55/559243455.db2.gz WKOSQGYNFCSNMZ-QGZVFWFLSA-N 0 0 409.320 2.861 50 5 HFBARN CCCc1cc(=O)n(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(-n2nc(C)cc2C)n1 ZINC000005254737 560552133 /nfs/dbraw/zinc/55/21/33/560552133.db2.gz WEDOFQVDSAGUAH-UHFFFAOYSA-N 0 0 410.434 2.545 50 5 HFBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1cccnc1 ZINC000005338466 560567018 /nfs/dbraw/zinc/56/70/18/560567018.db2.gz RFYJTHZRLRJUQF-UHFFFAOYSA-N 0 0 412.427 2.824 50 5 HFBARN CNc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1[N+](=O)[O-] ZINC000004508907 560608038 /nfs/dbraw/zinc/60/80/38/560608038.db2.gz RHUPGJOBACBCRK-NSHDSACASA-N 0 0 400.391 2.779 50 5 HFBARN COC(=O)c1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000005559937 560611457 /nfs/dbraw/zinc/61/14/57/560611457.db2.gz XMHQWIDQUOFITH-QGZVFWFLSA-N 0 0 410.386 2.648 50 5 HFBARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)OC)=C(C)N2 ZINC000100821687 560758815 /nfs/dbraw/zinc/75/88/15/560758815.db2.gz HKKZFSTZVIXJDN-ZDUSSCGKSA-N 0 0 402.432 2.795 50 5 HFBARN COC(=O)Cn1c2ccc(OC)cc2s/c1=N\C(=O)c1cccc([N+](=O)[O-])c1 ZINC000100876945 560761116 /nfs/dbraw/zinc/76/11/16/560761116.db2.gz FAGCSBMZCSPFPL-HNENSFHCSA-N 0 0 401.400 2.534 50 5 HFBARN 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568941229 /nfs/dbraw/zinc/94/12/29/568941229.db2.gz PZSRIXFFLPDDFY-UHFFFAOYSA-N 0 0 401.160 2.598 50 5 HFBARN O=C1N[C@H](c2cccc([N+](=O)[O-])c2)C(=C(O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000004144329 568946173 /nfs/dbraw/zinc/94/61/73/568946173.db2.gz DXBNEPDFCBIQJD-JJRVBVJISA-N 0 0 409.320 2.699 50 5 HFBARN CC(=O)N[C@@H](CC(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccccc1 ZINC000004219846 568952346 /nfs/dbraw/zinc/95/23/46/568952346.db2.gz NATZQDGHXLBJGY-SFHVURJKSA-N 0 0 400.387 2.772 50 5 HFBARN O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000004263337 568955834 /nfs/dbraw/zinc/95/58/34/568955834.db2.gz KCHCKPCXEDFKQB-CKEIUWERSA-N 0 0 409.320 2.699 50 5 HFBARN COc1ccc(C(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)cc1[N+](=O)[O-] ZINC000012783325 568958938 /nfs/dbraw/zinc/95/89/38/568958938.db2.gz CCFAAYZFRVMMDS-VXGBXAGGSA-N 0 0 406.464 2.921 50 5 HFBARN Cc1ccc(Sc2ccc(C(=O)O[C@H](C)C(=O)NC(N)=O)cc2[N+](=O)[O-])cc1 ZINC000008229942 568983143 /nfs/dbraw/zinc/98/31/43/568983143.db2.gz HTFOAANAAZTBFA-LLVKDONJSA-N 0 0 403.416 2.795 50 5 HFBARN COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000006052635 568988242 /nfs/dbraw/zinc/98/82/42/568988242.db2.gz DGBOFCPPFRIZFX-SFHVURJKSA-N 0 0 412.402 2.879 50 5 HFBARN COc1ccccc1OCCC(=O)OCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C ZINC000006084362 568996938 /nfs/dbraw/zinc/99/69/38/568996938.db2.gz OTJVKXFSFRZLCM-UHFFFAOYSA-N 0 0 418.402 2.871 50 5 HFBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CCCc2ccccc2)CC1 ZINC000035286704 569017565 /nfs/dbraw/zinc/01/75/65/569017565.db2.gz WGOPLSRRJVPKGJ-UHFFFAOYSA-N 0 0 403.504 2.842 50 5 HFBARN CN(C[C@H](O)COc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000012942589 569028741 /nfs/dbraw/zinc/02/87/41/569028741.db2.gz ABHQYWONURPXDY-SFHVURJKSA-N 0 0 416.455 2.808 50 5 HFBARN Cc1c(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cccc1[N+](=O)[O-] ZINC000006235749 569033721 /nfs/dbraw/zinc/03/37/21/569033721.db2.gz WTSRMFGVNDBHJR-YBEGLDIGSA-N 0 0 412.427 2.765 50 5 HFBARN COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1[C@@H](C(=O)OC)CC2 ZINC000001744102 569048802 /nfs/dbraw/zinc/04/88/02/569048802.db2.gz PVMOBVIQJZHLTI-NSHDSACASA-N 0 0 404.400 2.898 50 5 HFBARN O=C(Nc1ccc2nc3c(=O)n(C4CCCCC4)c(=O)[nH]c3nc2c1)C(F)(F)F ZINC000016431264 569050361 /nfs/dbraw/zinc/05/03/61/569050361.db2.gz NHOKKBUBOQSPHI-UHFFFAOYSA-N 0 0 407.352 2.639 50 5 HFBARN CNc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1[N+](=O)[O-] ZINC000006507386 569061784 /nfs/dbraw/zinc/06/17/84/569061784.db2.gz LHGHYPMXESHCKQ-UHFFFAOYSA-N 0 0 401.375 2.593 50 5 HFBARN COCCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@H]12 ZINC000035894681 569065140 /nfs/dbraw/zinc/06/51/40/569065140.db2.gz AUMRTJHNFYVQJH-IFMALSPDSA-N 0 0 424.501 2.615 50 5 HFBARN COC(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000006552973 569065502 /nfs/dbraw/zinc/06/55/02/569065502.db2.gz XTVZBHUSAVULQS-LLVKDONJSA-N 0 0 402.359 2.574 50 5 HFBARN O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000006566197 569066277 /nfs/dbraw/zinc/06/62/77/569066277.db2.gz UDOAMWGIGZCSPH-UHFFFAOYSA-N 0 0 403.196 2.650 50 5 HFBARN CCCNC(=O)N(C)CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1 ZINC000035946018 569067207 /nfs/dbraw/zinc/06/72/07/569067207.db2.gz WDXMMMQMZTXLEO-KRWDZBQOSA-N 0 0 413.434 2.917 50 5 HFBARN COc1ccc(/C=C/c2nc3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n3n2)cc1 ZINC000027022183 569070780 /nfs/dbraw/zinc/07/07/80/569070780.db2.gz ZFKWRAVDAKJPTH-VXGMZCCXSA-N 0 0 406.423 2.786 50 5 HFBARN CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1 ZINC000006617391 569074793 /nfs/dbraw/zinc/07/47/93/569074793.db2.gz YVNGXEOKQMELGK-UHFFFAOYSA-N 0 0 408.432 2.807 50 5 HFBARN COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2SC)c([N+](=O)[O-])c1 ZINC000006637007 569076719 /nfs/dbraw/zinc/07/67/19/569076719.db2.gz JHMAAJVHFWFLQZ-UHFFFAOYSA-N 0 0 418.475 2.834 50 5 HFBARN COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000006844658 569153326 /nfs/dbraw/zinc/15/33/26/569153326.db2.gz SHMHYUCYSOFNKY-ZDUSSCGKSA-N 0 0 407.448 2.526 50 5 HFBARN CN(CCc1ccccn1)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000006911117 569180766 /nfs/dbraw/zinc/18/07/66/569180766.db2.gz ZBKXGXJBTLLYGZ-UHFFFAOYSA-N 0 0 404.492 2.843 50 5 HFBARN Cc1ccc(NC(=O)COC(=O)COc2ccc3ccc(=O)oc3c2)cc1[N+](=O)[O-] ZINC000006946155 569187337 /nfs/dbraw/zinc/18/73/37/569187337.db2.gz RNAJPFRKAJSQHF-UHFFFAOYSA-N 0 0 412.354 2.570 50 5 HFBARN Cn1cc(CCC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)c([N+](=O)[O-])ccc23)c2ccccc21 ZINC000524731208 569212174 /nfs/dbraw/zinc/21/21/74/569212174.db2.gz NYGBFXZMBFEPAN-DOTOQJQBSA-N 0 0 420.469 2.827 50 5 biogenic HFBARN C[C@H](Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000037210675 569240468 /nfs/dbraw/zinc/24/04/68/569240468.db2.gz XYGBJTSAQCCUKY-AWEZNQCLSA-N 0 0 422.482 2.843 50 5 HFBARN Cc1ccc(Oc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])c[n+]1[O-] ZINC000170597197 569242011 /nfs/dbraw/zinc/24/20/11/569242011.db2.gz NXFLVFFZSMHZSM-CYBMUJFWSA-N 0 0 407.448 2.750 50 5 HFBARN COc1ccc(S(=O)(=O)CCCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000010218755 569253720 /nfs/dbraw/zinc/25/37/20/569253720.db2.gz FZQYMOBHGVKQGN-UHFFFAOYSA-N 0 0 408.432 2.805 50 5 HFBARN COc1ccc(CCNC(=O)CCC(=O)Nc2ccccc2[N+](=O)[O-])cc1OC ZINC000004550961 569255586 /nfs/dbraw/zinc/25/55/86/569255586.db2.gz SFVFVNLQGRWNJM-UHFFFAOYSA-N 0 0 401.419 2.690 50 5 HFBARN CC(=O)Nc1ccc(NC(=O)c2cccn(OCc3cccc([N+](=O)[O-])c3)c2=O)cc1 ZINC000016890484 569266936 /nfs/dbraw/zinc/26/69/36/569266936.db2.gz LYEBDKUXRFBCHB-UHFFFAOYSA-N 0 0 422.397 2.596 50 5 HFBARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Oc1ccccc1[N+](=O)[O-] ZINC000007777445 569308726 /nfs/dbraw/zinc/30/87/26/569308726.db2.gz BEVACMACDIVIJJ-ZDUSSCGKSA-N 0 0 407.448 2.560 50 5 HFBARN CCNc1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-] ZINC000007777954 569308806 /nfs/dbraw/zinc/30/88/06/569308806.db2.gz CPQHPJOKNCXNOY-LBPRGKRZSA-N 0 0 415.402 2.617 50 5 HFBARN O=C1[C@H]2[C@@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@H](c1ccc(Cl)cc1)N1CCCN21 ZINC000136002940 569359314 /nfs/dbraw/zinc/35/93/14/569359314.db2.gz PSIPYZBNSNOTQZ-OKZBNKHCSA-N 0 0 412.833 2.784 50 5 HFBARN COc1cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2F)cc(OC)c1OC ZINC000002285100 569363737 /nfs/dbraw/zinc/36/37/37/569363737.db2.gz FHKWJZUWUKOWFD-UHFFFAOYSA-N 0 0 409.395 2.887 50 5 HFBARN CCOC(=O)C1=C(CN2CCCCCC2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000055226454 569395008 /nfs/dbraw/zinc/39/50/08/569395008.db2.gz BIVGJUAVKZJSRQ-GOSISDBHSA-N 0 0 402.451 2.642 50 5 HFBARN COCc1cc([N+](=O)[O-])ccc1NC(=O)NCC1(N2CCOCC2)CCCCC1 ZINC000079073003 569426845 /nfs/dbraw/zinc/42/68/45/569426845.db2.gz HHUVZQBJWIRWCY-UHFFFAOYSA-N 0 0 406.483 2.898 50 5 HFBARN CCOC(=O)C1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@](O)(c2ccc(Cl)cc2)C1 ZINC000027534235 571049465 /nfs/dbraw/zinc/04/94/65/571049465.db2.gz BXPLPMDYRAFEFN-LJQANCHMSA-N 0 0 417.805 2.859 50 5 HFBARN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(c3nc(-c4ccncc4)no3)CC2)c1 ZINC000008677622 571100989 /nfs/dbraw/zinc/10/09/89/571100989.db2.gz HDKWTOSMWDYAEX-UHFFFAOYSA-N 0 0 415.431 2.608 50 5 HFBARN CCOC(=O)C[C@@H](NS(=O)(=O)c1ccc(OCC)cc1)c1cccc([N+](=O)[O-])c1 ZINC000008868270 571129703 /nfs/dbraw/zinc/12/97/03/571129703.db2.gz ORTVKFTYTXTLRH-GOSISDBHSA-N 0 0 422.459 2.966 50 5 HFBARN O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000039984215 571136282 /nfs/dbraw/zinc/13/62/82/571136282.db2.gz IOYILFOVDSGTTB-UHFFFAOYSA-N 0 0 416.821 2.505 50 5 HFBARN CC(C)NC(=O)NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000008945740 571171808 /nfs/dbraw/zinc/17/18/08/571171808.db2.gz IOOVPASSJPHOCP-UHFFFAOYSA-N 0 0 409.782 2.899 50 5 HFBARN Cc1c(Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)cccc1[N+](=O)[O-] ZINC000040116962 571174440 /nfs/dbraw/zinc/17/44/40/571174440.db2.gz UFFXCQRCGCFBJB-UHFFFAOYSA-N 0 0 406.358 2.755 50 5 HFBARN CC(C)n1ncc2cc(NC(=O)N3CCN(c4ccc([N+](=O)[O-])nc4)CC3)cnc21 ZINC000040120832 571176871 /nfs/dbraw/zinc/17/68/71/571176871.db2.gz VTVISMAATGLFDW-UHFFFAOYSA-N 0 0 410.438 2.670 50 5 HFBARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 ZINC000008979578 571198483 /nfs/dbraw/zinc/19/84/83/571198483.db2.gz GLILLWYJXXFLPK-QGZVFWFLSA-N 0 0 419.459 2.704 50 5 HFBARN COCC(=O)N1CCC(Nc2c3cc(Br)ccc3ncc2[N+](=O)[O-])CC1 ZINC000040151391 571199221 /nfs/dbraw/zinc/19/92/21/571199221.db2.gz NRHGDFNWMIDNST-UHFFFAOYSA-N 0 0 423.267 2.955 50 5 HFBARN CC1CCN(C(=O)/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)n2ccccc2=O)CC1 ZINC000008983701 571205224 /nfs/dbraw/zinc/20/52/24/571205224.db2.gz GVZISROGOOMQOK-LICLKQGHSA-N 0 0 411.414 2.742 50 5 HFBARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009136817 571229850 /nfs/dbraw/zinc/22/98/50/571229850.db2.gz SMHYQHVBKBAWOO-UHFFFAOYSA-N 0 0 420.447 2.568 50 5 HFBARN COc1cccc(CN(C)C(=O)c2ccc(Sc3nnnn3C)c([N+](=O)[O-])c2)c1 ZINC000009441818 571259204 /nfs/dbraw/zinc/25/92/04/571259204.db2.gz MVCPQQITUSFUSH-UHFFFAOYSA-N 0 0 414.447 2.550 50 5 HFBARN Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)n1 ZINC000009468840 571261440 /nfs/dbraw/zinc/26/14/40/571261440.db2.gz VLOMWMVVZPDMRL-UHFFFAOYSA-N 0 0 423.433 2.837 50 5 HFBARN CCN(CC)S(=O)(=O)c1ccc(Sc2nnc3ccccn32)c([N+](=O)[O-])c1 ZINC000009641632 571275852 /nfs/dbraw/zinc/27/58/52/571275852.db2.gz PUDCHGGXWKVNMR-UHFFFAOYSA-N 0 0 407.477 2.819 50 5 HFBARN COc1ccc(OCCOc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1 ZINC000009789791 571285505 /nfs/dbraw/zinc/28/55/05/571285505.db2.gz QTKICRHAHJGQGN-UHFFFAOYSA-N 0 0 422.459 2.846 50 5 HFBARN O=c1[nH]nc(-c2cccc([N+](=O)[O-])c2)c2c1Nc1nnnn1[C@H]2c1cccc(F)c1 ZINC000010296561 571299652 /nfs/dbraw/zinc/29/96/52/571299652.db2.gz FBOQLLNKHJHYMW-INIZCTEOSA-N 0 0 406.337 2.578 50 5 HFBARN CN(CCCC(=O)N1CCCc2ccccc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002862873 132258685 /nfs/dbraw/zinc/25/86/85/132258685.db2.gz AEDYHOSLCLXNRR-UHFFFAOYSA-N 0 0 417.487 2.975 50 5 HFBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)cc1 ZINC000004687375 132282929 /nfs/dbraw/zinc/28/29/29/132282929.db2.gz KEXCCGQADWVQKK-UHFFFAOYSA-N 0 0 416.503 2.988 50 5 HFBARN Cc1cccc(N2CCN(c3cc(NCCO)c([N+](=O)[O-])c4nonc43)C[C@@H]2C)c1 ZINC000004686318 132282936 /nfs/dbraw/zinc/28/29/36/132282936.db2.gz QWFSPTHGXJPLOY-AWEZNQCLSA-N 0 0 412.450 2.559 50 5 HFBARN COc1c(C)cccc1C(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004811143 132289334 /nfs/dbraw/zinc/28/93/34/132289334.db2.gz HMLJXHMIGRKQFT-UHFFFAOYSA-N 0 0 414.487 2.749 50 5 HFBARN Cn1c2cc([N+](=O)[O-])c(N3CCC(Cc4ccccc4)CC3)cc2n(C)c(=O)c1=O ZINC000004838896 132290040 /nfs/dbraw/zinc/29/00/40/132290040.db2.gz OBKGJIYJQKOQHQ-UHFFFAOYSA-N 0 0 408.458 2.605 50 5 HFBARN COc1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1 ZINC000005094437 132300743 /nfs/dbraw/zinc/30/07/43/132300743.db2.gz IXMPMSXLBVBSPV-UHFFFAOYSA-N 0 0 405.838 2.984 50 5 HFBARN O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)C1=NN(c2ccccc2)C(=O)CC1 ZINC000005788344 132308022 /nfs/dbraw/zinc/30/80/22/132308022.db2.gz XQMITURWAMUHIO-UHFFFAOYSA-N 0 0 411.370 2.688 50 5 HFBARN O=[N+]([O-])c1cc(F)ccc1N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000008053511 132327244 /nfs/dbraw/zinc/32/72/44/132327244.db2.gz AYAPIQKVMGZQFI-UHFFFAOYSA-N 0 0 405.860 2.960 50 5 HFBARN CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1 ZINC000008690069 132332126 /nfs/dbraw/zinc/33/21/26/132332126.db2.gz OHJPWGPMXDFSLK-UHFFFAOYSA-N 0 0 424.910 2.942 50 5 HFBARN CCCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C1=O ZINC000009089983 132335657 /nfs/dbraw/zinc/33/56/57/132335657.db2.gz XDJZZRVSSBETBS-UTKZUKDTSA-N 0 0 414.462 2.765 50 5 HFBARN Cc1cc(=O)oc2cc(NC(=O)[C@H](C)N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)ccc12 ZINC000009507262 526148436 /nfs/dbraw/zinc/14/84/36/526148436.db2.gz PGYZLOKIEXPCSR-NSHDSACASA-N 0 0 421.365 2.633 50 5 HFBARN NC(=O)c1cc([N+](=O)[O-])cn(Cc2csc(Cc3ccc(Cl)cc3)n2)c1=O ZINC000032331744 527035047 /nfs/dbraw/zinc/03/50/47/527035047.db2.gz UALXDYJHTRZATP-UHFFFAOYSA-N 0 0 404.835 2.604 50 5 HFBARN O=[N+]([O-])c1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(F)(F)F)C1)OCCCO2 ZINC000032895536 527340945 /nfs/dbraw/zinc/34/09/45/527340945.db2.gz OAFGCDABVWTVGD-JTQLQIEISA-N 0 0 410.370 2.719 50 5 HFBARN O=C(Nc1cccc(Cn2cccn2)c1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000044247688 527347768 /nfs/dbraw/zinc/34/77/68/527347768.db2.gz DOSYLZMIFJIOJN-UHFFFAOYSA-N 0 0 407.434 2.589 50 5 HFBARN CCOC(=O)N1CCN(c2cc(N3CCN(CC)CC3)c(F)cc2[N+](=O)[O-])C[C@@H]1C ZINC000005027848 535778790 /nfs/dbraw/zinc/77/87/90/535778790.db2.gz VILROXNCRXPOMD-HNNXBMFYSA-N 0 0 423.489 2.543 50 5 HFBARN Cn1c(=O)c2c3nc4ccc(Cl)cc4cc3c(=O)n(-c3ccccc3)c2n(C)c1=O ZINC000001036829 557151151 /nfs/dbraw/zinc/15/11/51/557151151.db2.gz YEVWZIPWNMLWCR-UHFFFAOYSA-N 0 0 418.840 2.743 50 5 HFBARN Cc1ccc(N2C(=O)N(c3ccc([N+](=O)[O-])cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000004393613 558485978 /nfs/dbraw/zinc/48/59/78/558485978.db2.gz OGZOITFFPLASDZ-ZWKOTPCHSA-N 0 0 401.444 2.824 50 5 HFBARN Cc1ccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c([N+](=O)[O-])c1 ZINC000004469015 558593961 /nfs/dbraw/zinc/59/39/61/558593961.db2.gz VPTYPBADHJDSGW-NRFANRHFSA-N 0 0 408.414 2.625 50 5 HFBARN CN1c2ccc(Br)cc2[C@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)C1=O ZINC000004554970 558706555 /nfs/dbraw/zinc/70/65/55/558706555.db2.gz WOPIWOWQZLKLDI-QGZVFWFLSA-N 0 0 405.204 2.794 50 5 HFBARN COc1ccc(C2=N/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)O2)cc1[N+](=O)[O-] ZINC000004644322 558983234 /nfs/dbraw/zinc/98/32/34/558983234.db2.gz SWAHCQNPWPBWDA-QPEQYQDCSA-N 0 0 414.370 2.974 50 5 HFBARN COc1cc(CCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000004806483 559068038 /nfs/dbraw/zinc/06/80/38/559068038.db2.gz FVAOAQVOQBVBGU-UHFFFAOYSA-N 0 0 418.402 2.735 50 5 HFBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O ZINC000004807195 559068233 /nfs/dbraw/zinc/06/82/33/559068233.db2.gz MZIYPIXQXILEJU-UHFFFAOYSA-N 0 0 413.411 2.904 50 5 HFBARN Cc1cccn2c1nc1c(cc(C(=O)N3CCCCC3)c(=N)n1Cc1ccco1)c2=O ZINC000100627278 559137107 /nfs/dbraw/zinc/13/71/07/559137107.db2.gz AIIWPZONBQWKQX-UHFFFAOYSA-N 0 0 417.469 2.704 50 5 HFBARN COc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(C(C)C)c2=N)cc1 ZINC000100756508 559139774 /nfs/dbraw/zinc/13/97/74/559139774.db2.gz GIYOUEWDWQKDGC-UHFFFAOYSA-N 0 0 417.469 2.648 50 5 biogenic HFBARN COc1ccc(NC(=O)N2Cc3c(OC)ccc(OC)c3[C@@H](O)C2)c([N+](=O)[O-])c1 ZINC000023395780 559173628 /nfs/dbraw/zinc/17/36/28/559173628.db2.gz HKJVTKFBYFVQLW-HNNXBMFYSA-N 0 0 403.391 2.702 50 5 HFBARN O=C(COc1ccccc1[N+](=O)[O-])N1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000023731724 559179559 /nfs/dbraw/zinc/17/95/59/559179559.db2.gz WRNHDRMVKLPJRF-UHFFFAOYSA-N 0 0 419.865 2.850 50 5 HFBARN COc1cccc(CNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1 ZINC000004893029 559198756 /nfs/dbraw/zinc/19/87/56/559198756.db2.gz QZMNBRJBYYTPKP-UHFFFAOYSA-N 0 0 413.430 2.677 50 5 HFBARN COc1ccc(OC)c(CNc2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)[n+]2[O-])c1 ZINC000004923681 559207526 /nfs/dbraw/zinc/20/75/26/559207526.db2.gz GSUGDCMACOAQFG-UHFFFAOYSA-N 0 0 405.798 2.697 50 5 HFBARN CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000004964243 559218558 /nfs/dbraw/zinc/21/85/58/559218558.db2.gz YCJOZJFUXXTCCX-UHFFFAOYSA-N 0 0 412.807 2.915 50 5 HFBARN O=C(COc1ccccc1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@]1(O)C(F)(F)F ZINC000005091413 559243477 /nfs/dbraw/zinc/24/34/77/559243477.db2.gz WKOSQGYNFCSNMZ-KRWDZBQOSA-N 0 0 409.320 2.861 50 5 HFBARN CCn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000101042100 560767017 /nfs/dbraw/zinc/76/70/17/560767017.db2.gz BXJYUZDBNJPZPJ-ZCXUNETKSA-N 0 0 405.457 2.776 50 5 HFBARN CSc1nnc2c(n1)O[C@@]1(Nc3ccccc3-2)C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000015015584 560779495 /nfs/dbraw/zinc/77/94/95/560779495.db2.gz LYAKRFNUDJMQAC-GOSISDBHSA-N 0 0 408.399 2.778 50 5 HFBARN Cc1nn(C)c(C)c1CNC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000005697022 560787027 /nfs/dbraw/zinc/78/70/27/560787027.db2.gz XVXGBDHZMXZRKC-UHFFFAOYSA-N 0 0 412.494 2.997 50 5 HFBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccccc3Cl)c(=N)n1C)c2=O ZINC000101158768 560787139 /nfs/dbraw/zinc/78/71/39/560787139.db2.gz DQROYSHZLGDNFW-UHFFFAOYSA-N 0 0 407.861 2.557 50 5 HFBARN O=C(CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)Nc1ccc(F)c(F)c1F ZINC000005700426 560790868 /nfs/dbraw/zinc/79/08/68/560790868.db2.gz RFXWKEFPHCRLRL-UHFFFAOYSA-N 0 0 408.336 2.955 50 5 HFBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2ON=C(c3ccccc3Cl)C2=C1O ZINC000103540529 560843051 /nfs/dbraw/zinc/84/30/51/560843051.db2.gz SZRKLXYKGLFIIP-HOCLYGCPSA-N 0 0 401.762 2.549 50 5 HFBARN O=C1[C@@H]2ON=C(c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000103622056 560843464 /nfs/dbraw/zinc/84/34/64/560843464.db2.gz GXOVXWRMIRKGNK-DZGCQCFKSA-N 0 0 405.288 2.906 50 5 HFBARN O=C1[C@H]2ON=C(c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccccc1C(F)(F)F ZINC000103582651 560843621 /nfs/dbraw/zinc/84/36/21/560843621.db2.gz MDEYYKNAFIBUDY-ZFWWWQNUSA-N 0 0 405.288 2.906 50 5 HFBARN O=[N+]([O-])c1cccc(S(=O)(=O)NCc2nc3cccnc3n2C2CCCC2)c1 ZINC000047147032 560882601 /nfs/dbraw/zinc/88/26/01/560882601.db2.gz UWKAMPLHJGZPNJ-UHFFFAOYSA-N 0 0 401.448 2.933 50 5 HFBARN C[C@@H](OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000005750782 560883497 /nfs/dbraw/zinc/88/34/97/560883497.db2.gz PYLFHPMSDGFQLG-DOMZBBRYSA-N 0 0 407.423 2.865 50 5 HFBARN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)s3)CC2)c1 ZINC000048333986 568439585 /nfs/dbraw/zinc/43/95/85/568439585.db2.gz HYHLPXFDZMKDBL-UHFFFAOYSA-N 0 0 401.897 2.816 50 5 HFBARN O=C([C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O)N1CCCCC1 ZINC000000725856 568466169 /nfs/dbraw/zinc/46/61/69/568466169.db2.gz RZCUFNJDJYZPLC-IBGZPJMESA-N 0 0 407.426 2.815 50 5 HFBARN COc1cc(Nc2cc(NCCCO)c([N+](=O)[O-])c3nonc32)cc(OC)c1OC ZINC000020108051 568588453 /nfs/dbraw/zinc/58/84/53/568588453.db2.gz KSHFDLFPOVETNO-UHFFFAOYSA-N 0 0 419.394 2.695 50 5 HFBARN Cc1cccc(C)c1NC(=O)[C@H](c1ccc([N+](=O)[O-])cc1)N1CCN(CCO)CC1 ZINC000020149787 568590502 /nfs/dbraw/zinc/59/05/02/568590502.db2.gz CWAZCFZARFPIRI-NRFANRHFSA-N 0 0 412.490 2.501 50 5 HFBARN Nc1nc(N2CCN(Cc3ccccc3)CC2)nc(NCc2ccccc2)c1[N+](=O)[O-] ZINC000020441366 568607085 /nfs/dbraw/zinc/60/70/85/568607085.db2.gz HNTRQZZBIZSRRP-UHFFFAOYSA-N 0 0 419.489 2.901 50 5 HFBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCOC[C@@H]1C1CC1 ZINC000095446186 568611835 /nfs/dbraw/zinc/61/18/35/568611835.db2.gz VWIUDEBBCOHTTG-LJQANCHMSA-N 0 0 409.508 2.775 50 5 HFBARN CN(Cc1nc(C(F)(F)F)no1)C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000095448366 568612669 /nfs/dbraw/zinc/61/26/69/568612669.db2.gz QHJQAJBVLGCXAI-UHFFFAOYSA-N 0 0 413.356 2.872 50 5 HFBARN CC[C@H](C(=O)NCCCn1ccc([N+](=O)[O-])n1)n1nc(C(F)(F)F)c2c1CCC2 ZINC000020607703 568636087 /nfs/dbraw/zinc/63/60/87/568636087.db2.gz RWWDYOAGVIXDDT-GFCCVEGCSA-N 0 0 414.388 2.653 50 5 HFBARN COc1ccccc1N1CCN(c2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])CC1 ZINC000020740728 568641057 /nfs/dbraw/zinc/64/10/57/568641057.db2.gz HQQBPJXOFDZBNG-UHFFFAOYSA-N 0 0 424.457 2.974 50 5 HFBARN O=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCc1ccc(Cl)c(Cl)c1 ZINC000001031597 568764297 /nfs/dbraw/zinc/76/42/97/568764297.db2.gz KLZIYBKLFZOOBB-UHFFFAOYSA-N 0 0 419.242 2.923 50 5 HFBARN O=C(CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)OCc1cccc([N+](=O)[O-])c1 ZINC000001149042 568772744 /nfs/dbraw/zinc/77/27/44/568772744.db2.gz HZMUUEZBKSGKQC-UHFFFAOYSA-N 0 0 419.242 2.923 50 5 HFBARN C[C@@H](C(=O)Nc1ccc(Br)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001150175 568774127 /nfs/dbraw/zinc/77/41/27/568774127.db2.gz HPVUFWIICVGCIM-VIFPVBQESA-N 0 0 418.203 2.981 50 5 HFBARN Cc1nc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)sc1C ZINC000028425472 568785044 /nfs/dbraw/zinc/78/50/44/568785044.db2.gz NPWGLMPYFUQHDT-HNNXBMFYSA-N 0 0 424.504 2.850 50 5 HFBARN O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000002646925 568795334 /nfs/dbraw/zinc/79/53/34/568795334.db2.gz UTUJOOOCXUGXST-OAQYLSRUSA-N 0 0 409.398 2.745 50 5 HFBARN Cc1nn([C@H](C)c2nc3c4cnn(-c5ccccc5)c4ncn3n2)c(C)c1[N+](=O)[O-] ZINC000002800488 568810911 /nfs/dbraw/zinc/81/09/11/568810911.db2.gz RGTYNHPVADXOJN-CYBMUJFWSA-N 0 0 403.406 2.794 50 5 HFBARN Cc1cc([N+](=O)[O-])nn1C[C@H](C)c1nc2c3cnn(-c4ccccc4)c3ncn2n1 ZINC000002804157 568811457 /nfs/dbraw/zinc/81/14/57/568811457.db2.gz WUDXYDFWJONMOX-LBPRGKRZSA-N 0 0 403.406 2.680 50 5 HFBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nc(-c2ccccc2)cs1 ZINC000002854834 568813281 /nfs/dbraw/zinc/81/32/81/568813281.db2.gz ZUYCSLRVOXMYBM-UHFFFAOYSA-N 0 0 408.395 2.953 50 5 HFBARN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000002891210 568814957 /nfs/dbraw/zinc/81/49/57/568814957.db2.gz WWIUKEHDVXYGFC-CQSZACIVSA-N 0 0 419.459 2.643 50 5 HFBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(CC)CC2)c([N+](=O)[O-])c1 ZINC000015173952 568818490 /nfs/dbraw/zinc/81/84/90/568818490.db2.gz UAAURZNSNCLDNJ-UHFFFAOYSA-N 0 0 418.519 2.952 50 5 HFBARN COC(=O)c1cc(N2CCN(CCOc3ccc(OC)cc3)CC2)ccc1[N+](=O)[O-] 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Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2)c1C ZINC000008040067 557770993 /nfs/dbraw/zinc/77/09/93/557770993.db2.gz UGJCHVYMWXRRIM-HNNXBMFYSA-N 0 0 411.414 2.746 50 5 HFBARN CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O ZINC000010901997 558550792 /nfs/dbraw/zinc/55/07/92/558550792.db2.gz OBWAWZUOUWIXIP-UHFFFAOYSA-N 0 0 423.878 2.843 50 5 HFBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCCc1nnc2n1CCCCC2 ZINC000024987656 558625330 /nfs/dbraw/zinc/62/53/30/558625330.db2.gz OOXHDDDQPDFISV-UHFFFAOYSA-N 0 0 415.497 2.832 50 5 HFBARN Cc1nnc(C)n1-n1ccc2nc3ccn(-c4ccccc4Cl)c(=O)c3cc2c1=O ZINC000038829280 558816119 /nfs/dbraw/zinc/81/61/19/558816119.db2.gz GOMSGOBCESTJDM-UHFFFAOYSA-N 0 0 418.844 2.874 50 5 HFBARN CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000033000647 558825453 /nfs/dbraw/zinc/82/54/53/558825453.db2.gz BDRCEHZMOSJCMJ-BJMVGYQFSA-N 0 0 411.414 2.866 50 5 HFBARN Cc1c(C(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cccc1[N+](=O)[O-] ZINC000004814274 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KJXYGYACZCDJJQ-UHFFFAOYSA-N 0 0 406.398 2.612 50 5 HFBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)N[C@@H]1CN(c2ccc(F)cc2)C1=O ZINC000095469336 568625620 /nfs/dbraw/zinc/62/56/20/568625620.db2.gz ASUIQPWNFFXLTG-LJQANCHMSA-N 0 0 415.424 2.825 50 5 HFBARN COc1ccc(N2C(=O)c3cccc4c(NCCO)c([N+](=O)[O-])cc(c34)C2=O)cc1 ZINC000095470831 568626304 /nfs/dbraw/zinc/62/63/04/568626304.db2.gz UCIMWYGUHWJUAJ-UHFFFAOYSA-N 0 0 407.382 2.961 50 5 HFBARN Cc1noc(C)c1[C@H](C)C(=O)N1CCCN(c2nc3cc([N+](=O)[O-])ccc3[nH]2)CC1 ZINC000095939684 568661525 /nfs/dbraw/zinc/66/15/25/568661525.db2.gz XBYDDEUEFVRDRB-LBPRGKRZSA-N 0 0 412.450 2.918 50 5 HFBARN O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(Br)cc1 ZINC000000850479 568711422 /nfs/dbraw/zinc/71/14/22/568711422.db2.gz FBHNTCYHRFLQAT-UHFFFAOYSA-N 0 0 418.203 2.982 50 5 HFBARN COc1cccc(CN2CCN(Cc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2)c1 ZINC000000865129 568713745 /nfs/dbraw/zinc/71/37/45/568713745.db2.gz ZOPHRUFFEROWLT-UHFFFAOYSA-N 0 0 401.463 2.938 50 5 HFBARN O=[N+]([O-])c1ccc(N2C(=S)N(c3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000012421628 568720898 /nfs/dbraw/zinc/72/08/98/568720898.db2.gz YHAQKJMTFXCZJQ-JKSUJKDBSA-N 0 0 407.448 2.511 50 5 HFBARN CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000018956369 568744664 /nfs/dbraw/zinc/74/46/64/568744664.db2.gz VULGTQHMABIUOK-UHFFFAOYSA-N 0 0 407.835 2.954 50 5 HFBARN O=C(CN1CC(=O)Oc2ccccc21)Nc1cc([N+](=O)[O-])ccc1Br ZINC000000938297 568752227 /nfs/dbraw/zinc/75/22/27/568752227.db2.gz JADKHTLKNLXDIM-UHFFFAOYSA-N 0 0 406.192 2.721 50 5 HFBARN CC1=C(C(N)=O)[C@@H](c2cccc([N+](=O)[O-])c2)N2NC(c3ccccc3Cl)=NC2=N1 ZINC000000940681 568753054 /nfs/dbraw/zinc/75/30/54/568753054.db2.gz QAKWKRDJZDSCMU-MRXNPFEDSA-N 0 0 410.821 2.685 50 5 HFBARN COc1ccccc1CNC(=O)COC(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000022613626 568771687 /nfs/dbraw/zinc/77/16/87/568771687.db2.gz PECRRXQSDZBPQI-UHFFFAOYSA-N 0 0 423.219 2.839 50 5 HFBARN COc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccc(Br)cc32)cc1[N+](=O)[O-] ZINC000001138562 568773487 /nfs/dbraw/zinc/77/34/87/568773487.db2.gz JCJWHGKUHWZVCC-KRWDZBQOSA-N 0 0 421.203 2.779 50 5 HFBARN CC1CCC(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000028276285 568783670 /nfs/dbraw/zinc/78/36/70/568783670.db2.gz GJFZZTQQKZRPNK-JMLCCBQJSA-N 0 0 409.508 2.833 50 5 HFBARN Cc1nn([C@@H](C)c2nc3c4cnn(-c5ccccc5)c4ncn3n2)c(C)c1[N+](=O)[O-] ZINC000002800487 568811013 /nfs/dbraw/zinc/81/10/13/568811013.db2.gz RGTYNHPVADXOJN-ZDUSSCGKSA-N 0 0 403.406 2.794 50 5 HFBARN CCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000002827166 568812399 /nfs/dbraw/zinc/81/23/99/568812399.db2.gz HOPQPVCNYJYRAS-UHFFFAOYSA-N 0 0 407.448 2.934 50 5 HFBARN COc1ccc(C(=O)NCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2C)cc1 ZINC000002886227 568814417 /nfs/dbraw/zinc/81/44/17/568814417.db2.gz LBXOPTUONMEYMX-UHFFFAOYSA-N 0 0 413.459 2.954 50 5 HFBARN COc1ccc([N+](=O)[O-])cc1C1=N/C(=C/c2cc(OC)c(OC)c(OC)c2)C(=O)O1 ZINC000002930609 568818277 /nfs/dbraw/zinc/81/82/77/568818277.db2.gz CBFHJOGGUGENAZ-VGOFMYFVSA-N 0 0 414.370 2.974 50 5 HFBARN O=C1Nc2ccc([N+](=O)[O-])cc2O[C@@H]1CCN1CCN(c2ccccc2F)CC1 ZINC000063110730 568824436 /nfs/dbraw/zinc/82/44/36/568824436.db2.gz AGBMABXDVFVTEF-GOSISDBHSA-N 0 0 400.410 2.646 50 5 HFBARN O=C(C[C@H]1C(=O)OCN1C(=O)OCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1 ZINC000005872727 568827424 /nfs/dbraw/zinc/82/74/24/568827424.db2.gz OVTKGSYDJHLBJT-KRWDZBQOSA-N 0 0 414.370 2.550 50 5 HFBARN CC(C)OP(=O)(OC(C)C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(N)=O ZINC000001828091 568838276 /nfs/dbraw/zinc/83/82/76/568838276.db2.gz ZSUUSHAIDMEULO-HNNXBMFYSA-N 0 0 421.774 2.833 50 5 HFBARN O=[N+]([O-])c1ccc(NCc2cccc(Cl)c2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000012556411 568855638 /nfs/dbraw/zinc/85/56/38/568855638.db2.gz ISLBFOVQVWLTFN-UHFFFAOYSA-N 0 0 411.867 2.881 50 5 HFBARN Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1[N+](=O)[O-] ZINC000015409529 568885470 /nfs/dbraw/zinc/88/54/70/568885470.db2.gz 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Cc1ccc(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1F ZINC000012556443 568855828 /nfs/dbraw/zinc/85/58/28/568855828.db2.gz OMMFUTJDYLTULN-UHFFFAOYSA-N 0 0 422.482 2.591 50 5 HFBARN Cc1nc2sccc2c(=O)n1NC(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000057635506 568856845 /nfs/dbraw/zinc/85/68/45/568856845.db2.gz XAOLHAAUTXSBGK-UHFFFAOYSA-N 0 0 409.221 2.821 50 5 HFBARN Cc1cc(CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)ccc1F ZINC000012594812 568868825 /nfs/dbraw/zinc/86/88/25/568868825.db2.gz UGVZIECFXJMKEB-UHFFFAOYSA-N 0 0 409.439 2.675 50 5 HFBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccc(Cl)cc1 ZINC000015278012 568869491 /nfs/dbraw/zinc/86/94/91/568869491.db2.gz USUIBUSVNIIEQC-UHFFFAOYSA-N 0 0 419.821 2.880 50 5 HFBARN CC(=O)c1ccc(N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c([N+](=O)[O-])c1 ZINC000057942992 568869505 /nfs/dbraw/zinc/86/95/05/568869505.db2.gz IPXZTSLQKCORDI-UHFFFAOYSA-N 0 0 400.410 2.697 50 5 HFBARN Cc1ccc(NC(=O)COC(=O)CNC(=O)c2cc(Cl)cc([N+](=O)[O-])c2)c(C)c1 ZINC000012618722 568872371 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ZINC000012528196 132361905 /nfs/dbraw/zinc/36/19/05/132361905.db2.gz YBOQZPGGYWKXBW-UHFFFAOYSA-N 0 0 412.837 2.791 50 5 HFBARN CC(=O)N1CCN(c2ccc(C(=O)NCc3ccccc3Cl)cc2[N+](=O)[O-])CC1 ZINC000012555252 132363497 /nfs/dbraw/zinc/36/34/97/132363497.db2.gz VJOZVSVPBODDNP-UHFFFAOYSA-N 0 0 416.865 2.847 50 5 HFBARN C[C@@H](CNc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-])Cn1cccn1 ZINC000032935545 524754759 /nfs/dbraw/zinc/75/47/59/524754759.db2.gz SIAQRGCRIVFQBG-INIZCTEOSA-N 0 0 421.523 2.960 50 5 HFBARN C[C@@H](OC(=O)CCNc1ccccc1[N+](=O)[O-])C(=O)N[C@H]1CCOc2ccccc21 ZINC000042616030 525886925 /nfs/dbraw/zinc/88/69/25/525886925.db2.gz VMCWJKCFCYKMHD-ZBFHGGJFSA-N 0 0 413.430 2.969 50 5 HFBARN O=[N+]([O-])c1ccc([C@@H](c2nnnn2-c2cccc(Cl)c2)N2CCOCC2)cc1 ZINC000020149857 527377093 /nfs/dbraw/zinc/37/70/93/527377093.db2.gz SIKGSOCWGQSONS-KRWDZBQOSA-N 0 0 400.826 2.646 50 5 HFBARN Cn1cccc1C(=O)NCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000032829509 527389093 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558914542 /nfs/dbraw/zinc/91/45/42/558914542.db2.gz KFCHNMXEQIQUHF-UHFFFAOYSA-N 0 0 403.460 2.803 50 5 HFBARN O=C(c1ccc([N+](=O)[O-])o1)N(CCN1CCOCC1)c1nc2c(cccc2F)s1 ZINC000022998293 558984294 /nfs/dbraw/zinc/98/42/94/558984294.db2.gz HDPXTNRBSHYZDS-UHFFFAOYSA-N 0 0 420.422 2.916 50 5 HFBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccccc3)c(=N)n1C(C)C)c2=O ZINC000100630622 559137189 /nfs/dbraw/zinc/13/71/89/559137189.db2.gz JQZPEPNNLCFLOQ-UHFFFAOYSA-N 0 0 401.470 2.948 50 5 HFBARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000024042106 559188527 /nfs/dbraw/zinc/18/85/27/559188527.db2.gz ZVMSTKIFPVFVIZ-UHFFFAOYSA-N 0 0 414.809 2.588 50 5 HFBARN O=C(Nc1ccc(F)c(F)c1)c1cccn(OCc2cccc([N+](=O)[O-])c2)c1=O ZINC000005054889 559237484 /nfs/dbraw/zinc/23/74/84/559237484.db2.gz ZLLVMQMFMVWSBE-UHFFFAOYSA-N 0 0 401.325 2.916 50 5 HFBARN Cc1ccc(-n2ncc3c2ncn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c3=O)cc1C ZINC000011758436 559257847 /nfs/dbraw/zinc/25/78/47/559257847.db2.gz OEESFNQWUQPKRZ-UHFFFAOYSA-N 0 0 418.413 2.746 50 5 HFBARN O=C(Nc1cc2c(cc1Cl)OCCO2)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000062580048 560631388 /nfs/dbraw/zinc/63/13/88/560631388.db2.gz AVQRYLZBFMEWBW-UHFFFAOYSA-N 0 0 419.825 2.769 50 5 HFBARN COCCn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccc2c(c1)OCCO2 ZINC000100872702 560760451 /nfs/dbraw/zinc/76/04/51/560760451.db2.gz RGIGVNHOPPHUQT-VXPUYCOJSA-N 0 0 415.427 2.770 50 5 HFBARN Cc1nn(CC(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)c(C)c1[N+](=O)[O-] ZINC000018215734 560784852 /nfs/dbraw/zinc/78/48/52/560784852.db2.gz IGVHUEHQFQDAJK-UHFFFAOYSA-N 0 0 420.779 2.704 50 5 HFBARN COC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(Cc2ccccc2Cl)c1=N ZINC000101132494 560788299 /nfs/dbraw/zinc/78/82/99/560788299.db2.gz DZNAUBNRKAKNQL-UHFFFAOYSA-N 0 0 408.845 2.925 50 5 HFBARN CC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N21 ZINC000103913543 560845075 /nfs/dbraw/zinc/84/50/75/560845075.db2.gz DXVZRCABYVDXEY-PLACYPQZSA-N 0 0 417.421 2.882 50 5 HFBARN CCN(CC)c1ccccc1COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000048311858 568436957 /nfs/dbraw/zinc/43/69/57/568436957.db2.gz KXJDQHNOQIPBED-UHFFFAOYSA-N 0 0 411.414 2.780 50 5 HFBARN O=C(Cn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000012237707 568455252 /nfs/dbraw/zinc/45/52/52/568455252.db2.gz SPAMRVXTBAOYAO-UHFFFAOYSA-N 0 0 424.804 2.783 50 5 HFBARN COCCNc1ccc([N+](=O)[O-])cc1C(=O)N(C)C[C@@H]1COc2ccccc2O1 ZINC000024663355 568456220 /nfs/dbraw/zinc/45/62/20/568456220.db2.gz MYMMAHGRTXFZOL-OAHLLOKOSA-N 0 0 401.419 2.565 50 5 HFBARN COc1ccccc1COC[C@H](O)Cn1cnc2cc(Cl)c([N+](=O)[O-])cc2c1=O ZINC000024830212 568469849 /nfs/dbraw/zinc/46/98/49/568469849.db2.gz NCOVLZJLWILJJC-CYBMUJFWSA-N 0 0 419.821 2.544 50 5 HFBARN Cc1ccc(NC(=O)CS[C@H](C)C(=O)NC[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000022061546 568473619 /nfs/dbraw/zinc/47/36/19/568473619.db2.gz SVLFGNFBPUFFQD-KDOFPFPSSA-N 0 0 417.487 2.813 50 5 HFBARN CC(=O)N1CCc2c(sc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])c2C(N)=O)C1 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DNSCFZDGAYMRPK-UHFFFAOYSA-N 0 0 400.460 2.762 50 5 HFBARN C[C@H](OC(=O)CNC(=O)c1ccccc1F)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000020753448 568641459 /nfs/dbraw/zinc/64/14/59/568641459.db2.gz UQURIENXZHEEKO-JTQLQIEISA-N 0 0 423.784 2.688 50 5 HFBARN O=[N+]([O-])c1ccc(N2C(=S)N(c3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000012421625 568720920 /nfs/dbraw/zinc/72/09/20/568720920.db2.gz YHAQKJMTFXCZJQ-CVEARBPZSA-N 0 0 407.448 2.511 50 5 HFBARN Cc1ccccc1N1C(=S)N(c2ccc([N+](=O)[O-])cc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000012421633 568721029 /nfs/dbraw/zinc/72/10/29/568721029.db2.gz KILJAUPCAWJQHD-DLBZAZTESA-N 0 0 403.485 2.680 50 5 HFBARN C[C@H](Nc1nc2ccc([N+](=O)[O-])cc2nc1N1CCOCC1)C(=O)OC(C)(C)C ZINC000096576712 568761389 /nfs/dbraw/zinc/76/13/89/568761389.db2.gz KWUUUSMSJPIYOO-LBPRGKRZSA-N 0 0 403.439 2.517 50 5 HFBARN O=C(CNS(=O)(=O)c1cc(Cl)ccc1Cl)Nc1cccc([N+](=O)[O-])c1 ZINC000001115413 568770691 /nfs/dbraw/zinc/77/06/91/568770691.db2.gz NZSBTDIIRJUWAR-UHFFFAOYSA-N 0 0 404.231 2.819 50 5 HFBARN COc1ccc(CNC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2C)cc1 ZINC000001159213 568774423 /nfs/dbraw/zinc/77/44/23/568774423.db2.gz GOPMHELKHCLKNG-UHFFFAOYSA-N 0 0 413.459 2.807 50 5 HFBARN Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 ZINC000002601674 568785450 /nfs/dbraw/zinc/78/54/50/568785450.db2.gz OFMVFPYIPLXWTQ-JTQLQIEISA-N 0 0 405.480 2.804 50 5 HFBARN O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CC1 ZINC000002634714 568791725 /nfs/dbraw/zinc/79/17/25/568791725.db2.gz RUHKUMNBAQATRC-UHFFFAOYSA-N 0 0 402.790 2.915 50 5 HFBARN CC[C@@H](c1nc2c3cnn(-c4ccccc4)c3ncn2n1)n1nc([N+](=O)[O-])cc1C ZINC000002809461 568811993 /nfs/dbraw/zinc/81/19/93/568811993.db2.gz AANXOPFDKMDGRP-HNNXBMFYSA-N 0 0 403.406 2.876 50 5 HFBARN COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1[N+](=O)[O-] ZINC000002813075 568812211 /nfs/dbraw/zinc/81/22/11/568812211.db2.gz JIPIWCRERDSELK-UHFFFAOYSA-N 0 0 405.432 2.640 50 5 HFBARN CN(C(=O)CN1CCC(C(=O)N2CCCCCC2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000029117904 568820703 /nfs/dbraw/zinc/82/07/03/568820703.db2.gz TXUILQTYIBTJBR-UHFFFAOYSA-N 0 0 402.495 2.672 50 5 HFBARN CCNc1ccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000005947826 568831623 /nfs/dbraw/zinc/83/16/23/568831623.db2.gz LAQZDTWNMIVBCT-UHFFFAOYSA-N 0 0 406.326 2.869 50 5 HFBARN O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)C1CCCCC1 ZINC000003009089 568837454 /nfs/dbraw/zinc/83/74/54/568837454.db2.gz CGSKXWWMLBNEDA-UHFFFAOYSA-N 0 0 404.448 2.728 50 5 HFBARN Cc1cccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C3)c1 ZINC000003009107 568837624 /nfs/dbraw/zinc/83/76/24/568837624.db2.gz NPTYTMHRTJKGCR-UHFFFAOYSA-N 0 0 412.427 2.770 50 5 HFBARN CCNc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000012522989 568842313 /nfs/dbraw/zinc/84/23/13/568842313.db2.gz YQVCKCUTIZKNRT-UHFFFAOYSA-N 0 0 406.464 2.838 50 5 HFBARN Cc1ccccc1CNC(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057516843 568848847 /nfs/dbraw/zinc/84/88/47/568848847.db2.gz VQJATDSIAONFDX-UHFFFAOYSA-N 0 0 419.485 2.890 50 5 HFBARN COc1ccc([C@H](Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c2nccn2C)cc1 ZINC000012551229 568853113 /nfs/dbraw/zinc/85/31/13/568853113.db2.gz ULWYHBKXISCCNF-SFHVURJKSA-N 0 0 416.459 2.942 50 5 HFBARN C[C@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(F)cc1 ZINC000012641716 568885314 /nfs/dbraw/zinc/88/53/14/568885314.db2.gz BZBUXYWGBDLYMF-ZDUSSCGKSA-N 0 0 409.439 2.928 50 5 HFBARN COc1ccc(CCNC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1 ZINC000003352038 568885853 /nfs/dbraw/zinc/88/58/53/568885853.db2.gz ZXPFXYSWYNPTAG-UHFFFAOYSA-N 0 0 413.459 2.856 50 5 HFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1 ZINC000003359987 568887591 /nfs/dbraw/zinc/88/75/91/568887591.db2.gz SESKFPCOAOIXCW-UHFFFAOYSA-N 0 0 413.839 2.759 50 5 HFBARN C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NCCC1=CCCCC1 ZINC000003425923 568900356 /nfs/dbraw/zinc/90/03/56/568900356.db2.gz REBYXHCNFHOUJZ-CYBMUJFWSA-N 0 0 424.475 2.550 50 5 HFBARN CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2F)C1=O ZINC000003596263 568918521 /nfs/dbraw/zinc/91/85/21/568918521.db2.gz FEGHIMNENHEMOR-FQEVSTJZSA-N 0 0 414.393 2.920 50 5 HFBARN CC(C)CCSc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004139149 568945965 /nfs/dbraw/zinc/94/59/65/568945965.db2.gz UEGYVQDAENPXKK-UHFFFAOYSA-N 0 0 415.475 2.741 50 5 HFBARN C[C@@H](CNc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-])Cn1cccn1 ZINC000229735071 568955741 /nfs/dbraw/zinc/95/57/41/568955741.db2.gz PHSLMBGROQDEAL-CVEARBPZSA-N 0 0 421.523 2.960 50 5 HFBARN COC(=O)c1cc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc([N+](=O)[O-])c1 ZINC000007985813 568964586 /nfs/dbraw/zinc/96/45/86/568964586.db2.gz CNLDZKMMINXDOM-SECBINFHSA-N 0 0 417.443 2.919 50 5 HFBARN Cc1cc(C(=O)NCCCNC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccc1[N+](=O)[O-] ZINC000006271056 569036687 /nfs/dbraw/zinc/03/66/87/569036687.db2.gz JOHLZKQNOAOKKC-UHFFFAOYSA-N 0 0 400.391 2.670 50 5 HFBARN O=C1CN(C2CC2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000001896930 569057137 /nfs/dbraw/zinc/05/71/37/569057137.db2.gz BVZBHTXRLVLMED-SIKLNZKXSA-N 0 0 416.437 2.923 50 5 biogenic HFBARN COc1cccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CN2CCOCC2)c1 ZINC000089469799 569060967 /nfs/dbraw/zinc/06/09/67/569060967.db2.gz IFYDLRJUYTYKPW-NRFANRHFSA-N 0 0 424.457 2.613 50 5 HFBARN Cc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1Cl ZINC000006533058 569064268 /nfs/dbraw/zinc/06/42/68/569064268.db2.gz ZWXXNOPSXNMXRJ-UHFFFAOYSA-N 0 0 407.810 2.756 50 5 HFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)Cc1ccc(OC)c(OC)c1 ZINC000006552957 569065491 /nfs/dbraw/zinc/06/54/91/569065491.db2.gz QVJXLBMYMWFXJY-LBPRGKRZSA-N 0 0 418.402 2.734 50 5 HFBARN COc1ccc(/C=C/c2nc3s/c(=C\c4ccccc4[N+](=O)[O-])c(=O)n3n2)cc1 ZINC000027022204 569070820 /nfs/dbraw/zinc/07/08/20/569070820.db2.gz HOSMYJTYEOVVKA-JUBDITTISA-N 0 0 406.423 2.786 50 5 HFBARN COC[C@H](C)NS(=O)(=O)c1ccc(Nc2cc(C)ccc2OC)c([N+](=O)[O-])c1 ZINC000006831178 569147468 /nfs/dbraw/zinc/14/74/68/569147468.db2.gz YGQDTQJGFATIDE-ZDUSSCGKSA-N 0 0 409.464 2.969 50 5 HFBARN Cc1nn(Cc2ccccc2C(=O)N2NC=C[C@@]2(O)C(F)(F)F)c(C)c1[N+](=O)[O-] ZINC000006921031 569182483 /nfs/dbraw/zinc/18/24/83/569182483.db2.gz TZNRFJBDEPPAOG-MRXNPFEDSA-N 0 0 411.340 2.539 50 5 HFBARN CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000006944956 569187373 /nfs/dbraw/zinc/18/73/73/569187373.db2.gz NHPFZVPHXKUTBG-UHFFFAOYSA-N 0 0 417.915 2.811 50 5 HFBARN N=C1NC(=O)/C(=C/c2cccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)S1 ZINC000006974593 569191605 /nfs/dbraw/zinc/19/16/05/569191605.db2.gz WOSHKMRLDNLMNR-ZROIWOOFSA-N 0 0 405.413 2.501 50 5 HFBARN CCOC(=O)c1sc(NC[C@H]2CCCO2)nc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000036613070 569209100 /nfs/dbraw/zinc/20/91/00/569209100.db2.gz YSJVEGUBNBXJAK-GFCCVEGCSA-N 0 0 409.468 2.681 50 5 HFBARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)c1cccc(OC)c1OC ZINC000007181697 569227751 /nfs/dbraw/zinc/22/77/51/569227751.db2.gz YDJMKMNPQFRSOK-LLVKDONJSA-N 0 0 404.375 2.805 50 5 HFBARN Cc1ccc(Oc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2[N+](=O)[O-])c[n+]1[O-] ZINC000170597195 569241946 /nfs/dbraw/zinc/24/19/46/569241946.db2.gz NXFLVFFZSMHZSM-ZDUSSCGKSA-N 0 0 407.448 2.750 50 5 HFBARN Cc1nccn1-c1ccccc1CNS(=O)(=O)CCc1ccccc1[N+](=O)[O-] ZINC000241139490 569301820 /nfs/dbraw/zinc/30/18/20/569301820.db2.gz JRJIBSMVEMAQLM-UHFFFAOYSA-N 0 0 400.460 2.751 50 5 HFBARN Cc1cccc(N2C[C@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2=O)c1C ZINC000007802878 569311752 /nfs/dbraw/zinc/31/17/52/569311752.db2.gz CXMLVLDLXKNKLA-GOSISDBHSA-N 0 0 422.485 2.913 50 5 HFBARN CC[C@@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3cccc([N+](=O)[O-])c3)N2C1=O ZINC000002256769 569326388 /nfs/dbraw/zinc/32/63/88/569326388.db2.gz JETDMZPPGFJUQQ-GOEBONIOSA-N 0 0 419.459 2.823 50 5 HFBARN C[C@H](CCc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000054991895 569374541 /nfs/dbraw/zinc/37/45/41/569374541.db2.gz JLKRBYIZOKOPCP-QGZVFWFLSA-N 0 0 403.504 2.922 50 5 HFBARN COc1ccccc1N1CCN(C(C)(C)CNC(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027580347 569375204 /nfs/dbraw/zinc/37/52/04/569375204.db2.gz VUFVCFISWSAAIK-UHFFFAOYSA-N 0 0 412.490 2.934 50 5 HFBARN COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009667265 569393725 /nfs/dbraw/zinc/39/37/25/569393725.db2.gz KIWFKUGDJPKNEV-KRWDZBQOSA-N 0 0 407.390 2.518 50 5 HFBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N[C@H](c1nccs1)C1CC1 ZINC000078903352 569395880 /nfs/dbraw/zinc/39/58/80/569395880.db2.gz ZTYCMDOKNBJLLA-INIZCTEOSA-N 0 0 424.504 2.635 50 5 HFBARN CNS(=O)(=O)c1ccc(N[C@@H](CO)c2c(Cl)cccc2Cl)c([N+](=O)[O-])c1 ZINC000225462975 569398935 /nfs/dbraw/zinc/39/89/35/569398935.db2.gz YFQUMOSKYVCICA-ZDUSSCGKSA-N 0 0 420.274 2.955 50 5 HFBARN COc1ccc(Cc2nnc(NC(=O)CCCn3cc([N+](=O)[O-])cn3)s2)cc1 ZINC000012420752 569400979 /nfs/dbraw/zinc/40/09/79/569400979.db2.gz QJSFGEJGKDGLNI-UHFFFAOYSA-N 0 0 402.436 2.661 50 5 HFBARN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc2c(c1)[nH]c(=O)n(-c1ccccc1)c2=O ZINC000012792397 569403532 /nfs/dbraw/zinc/40/35/32/569403532.db2.gz OQNGNHUYFKPEMA-UHFFFAOYSA-N 0 0 420.356 2.979 50 5 HFBARN CCn1c2ccc([N+](=O)[O-])cc2s/c1=N/C(=O)c1cccc(S(C)(=O)=O)c1 ZINC000013286785 569410515 /nfs/dbraw/zinc/41/05/15/569410515.db2.gz GLEUHSBDBXSXDD-ISLYRVAYSA-N 0 0 405.457 2.776 50 5 HFBARN Cc1c(C(=O)Nc2ccc3[nH]c(CCN4CCOCC4)nc3c2)cccc1[N+](=O)[O-] ZINC000078724175 569419974 /nfs/dbraw/zinc/41/99/74/569419974.db2.gz XPJKUXXPPIFGTB-UHFFFAOYSA-N 0 0 409.446 2.907 50 5 HFBARN COc1cc(C(=O)N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc(OC)c1OC ZINC000019549537 569422825 /nfs/dbraw/zinc/42/28/25/569422825.db2.gz VULUTERUVSESGM-UHFFFAOYSA-N 0 0 415.446 2.579 50 5 HFBARN COC(=O)c1cc(C(=O)N2CCC[C@H]2c2nnc3n2CCCCC3)cc([N+](=O)[O-])c1 ZINC000040080130 571155201 /nfs/dbraw/zinc/15/52/01/571155201.db2.gz QVRKFZYTUZXGNU-INIZCTEOSA-N 0 0 413.434 2.677 50 5 HFBARN C[C@H](Sc1nnc(-c2ccco2)n1N)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000008923956 571160060 /nfs/dbraw/zinc/16/00/60/571160060.db2.gz WRAOWRUBRUGPSC-QMMMGPOBSA-N 0 0 408.827 2.933 50 5 HFBARN C[C@@H](Sc1nnc(-c2ccco2)n1N)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000008923959 571160072 /nfs/dbraw/zinc/16/00/72/571160072.db2.gz WRAOWRUBRUGPSC-MRVPVSSYSA-N 0 0 408.827 2.933 50 5 HFBARN O=C(Nc1ccccc1Cn1cccn1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000040104935 571165633 /nfs/dbraw/zinc/16/56/33/571165633.db2.gz HLIOAPKNTFCFFG-UHFFFAOYSA-N 0 0 407.434 2.589 50 5 HFBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CCC(=O)Nc2ccc(F)cc2)C1=O ZINC000040122853 571178743 /nfs/dbraw/zinc/17/87/43/571178743.db2.gz WZSRYFBSLSKQAL-IBGZPJMESA-N 0 0 400.366 2.530 50 5 HFBARN CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)Nc1ccccc1 ZINC000040127949 571179395 /nfs/dbraw/zinc/17/93/95/571179395.db2.gz YSDCTXDUONQNLX-UHFFFAOYSA-N 0 0 410.386 2.975 50 5 HFBARN O=c1c([N+](=O)[O-])c(N2CCN(c3ncc(Cl)cc3Cl)CC2)nc2ccccn12 ZINC000040153811 571201162 /nfs/dbraw/zinc/20/11/62/571201162.db2.gz YRXBHUIDTPBQEV-UHFFFAOYSA-N 0 0 421.244 2.631 50 5 HFBARN C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009074164 571218572 /nfs/dbraw/zinc/21/85/72/571218572.db2.gz XNLJAVMDSWJMDH-SNVBAGLBSA-N 0 0 401.400 2.823 50 5 HFBARN C[C@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009074163 571218673 /nfs/dbraw/zinc/21/86/73/571218673.db2.gz XNLJAVMDSWJMDH-JTQLQIEISA-N 0 0 401.400 2.823 50 5 HFBARN Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCCCCC1 ZINC000009569720 571268751 /nfs/dbraw/zinc/26/87/51/571268751.db2.gz QHKHMBCKWBNATC-UHFFFAOYSA-N 0 0 406.464 2.661 50 5 HFBARN C[C@H](OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1F ZINC000010214170 571296795 /nfs/dbraw/zinc/29/67/95/571296795.db2.gz AYSXHUYNBIREAK-JTQLQIEISA-N 0 0 423.784 2.688 50 5 HFBARN CNc1cc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)ccc1[N+](=O)[O-] ZINC000004125044 132271920 /nfs/dbraw/zinc/27/19/20/132271920.db2.gz KICWFOUYOSAZHM-UHFFFAOYSA-N 0 0 400.435 2.616 50 5 HFBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NC1CC1 ZINC000004499254 132277737 /nfs/dbraw/zinc/27/77/37/132277737.db2.gz VUTDROZWHNDTQU-UHFFFAOYSA-N 0 0 402.476 2.680 50 5 HFBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(NCc3ccccc3)nn2)CC1 ZINC000004583168 132279323 /nfs/dbraw/zinc/27/93/23/132279323.db2.gz XXFBFSLZEICTIN-UHFFFAOYSA-N 0 0 418.457 2.959 50 5 HFBARN COc1cccc(N2CCN(c3ccc(N4C(=O)CCC4=O)cc3[N+](=O)[O-])CC2)c1 ZINC000004684443 132282804 /nfs/dbraw/zinc/28/28/04/132282804.db2.gz OGKUDTSWRRZUGG-UHFFFAOYSA-N 0 0 410.430 2.583 50 5 HFBARN CCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1 ZINC000004688286 132283653 /nfs/dbraw/zinc/28/36/53/132283653.db2.gz LFUNIXFKSLAVRQ-UHFFFAOYSA-N 0 0 424.501 2.956 50 5 HFBARN O=C(CN1CCN(c2ccc([N+](=O)[O-])c3cccnc32)CC1)NCc1ccccc1 ZINC000012751325 132366523 /nfs/dbraw/zinc/36/65/23/132366523.db2.gz IXLPUFYBAAJCNL-UHFFFAOYSA-N 0 0 405.458 2.581 50 5 HFBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000025619286 132486929 /nfs/dbraw/zinc/48/69/29/132486929.db2.gz HCGYRHZVQRKUGF-UHFFFAOYSA-N 0 0 416.381 2.520 50 5 HFBARN COc1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c([N+](=O)[O-])cc1OC ZINC000000851735 522085115 /nfs/dbraw/zinc/08/51/15/522085115.db2.gz LSXIXZOGOHDQRD-UHFFFAOYSA-N 0 0 401.419 2.583 50 5 HFBARN CN(C)c1ccc(C(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1[N+](=O)[O-] ZINC000030258011 522145258 /nfs/dbraw/zinc/14/52/58/522145258.db2.gz VKFVOONRSKPQRV-UHFFFAOYSA-N 0 0 415.425 2.790 50 5 HFBARN COc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCOCC2)cc(OC)c1OC ZINC000041091660 522153681 /nfs/dbraw/zinc/15/36/81/522153681.db2.gz CNKOFDUUCZWTAP-UHFFFAOYSA-N 0 0 417.418 2.710 50 5 HFBARN CC[C@H](NC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(C)cc1 ZINC000032747527 522373358 /nfs/dbraw/zinc/37/33/58/522373358.db2.gz QZZKMHCJXKJLEL-INIZCTEOSA-N 0 0 420.491 2.620 50 5 HFBARN Cc1ccccc1-c1noc(CN2CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)n1 ZINC000032371746 525018652 /nfs/dbraw/zinc/01/86/52/525018652.db2.gz JUJKIZPZWPQOBC-UHFFFAOYSA-N 0 0 421.457 2.840 50 5 HFBARN CS(=O)(=O)c1ccc(NCCNC(=O)c2c(F)cccc2Cl)c([N+](=O)[O-])c1 ZINC000032902691 525256641 /nfs/dbraw/zinc/25/66/41/525256641.db2.gz YNPZMSHDFDCMCC-UHFFFAOYSA-N 0 0 415.830 2.633 50 5 HFBARN CCOC(=O)N1CCN(c2cc(N3CCN(CC)CC3)c(F)cc2[N+](=O)[O-])C[C@H]1C ZINC000005027847 535779059 /nfs/dbraw/zinc/77/90/59/535779059.db2.gz VILROXNCRXPOMD-OAHLLOKOSA-N 0 0 423.489 2.543 50 5 HFBARN Cc1cccc(N2C(=O)N(c3ccc([N+](=O)[O-])cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1C ZINC000004393629 558486012 /nfs/dbraw/zinc/48/60/12/558486012.db2.gz PPNGIYAGNYOUGD-MSOLQXFVSA-N 0 0 401.444 2.824 50 5 HFBARN O=C(CF)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000004558750 558727059 /nfs/dbraw/zinc/72/70/59/558727059.db2.gz CYUYZLQVFDODHO-SECBINFHSA-N 0 0 403.650 2.663 50 5 HFBARN Cc1nn(C)c(N2CCCN(Cc3cn4cc(Cl)ccc4n3)CC2)c1[N+](=O)[O-] 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