smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000100858725 560760414 /nfs/dbraw/zinc/76/04/14/560760414.db2.gz XLSYZQQQEVRNQE-HIFRSBDPSA-N 0 1 416.187 2.650 50 5 HFBAMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)NC[C@@H]2CCCO2)cc1 ZINC000005885506 568828270 /nfs/dbraw/zinc/82/82/70/568828270.db2.gz JLFGOBDZZKDJGG-KRWDZBQOSA-N 0 1 419.459 2.613 50 5 HFBAMN COc1ccccc1[C@@H](CNc1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1)N(C)C ZINC000035681942 569048994 /nfs/dbraw/zinc/04/89/94/569048994.db2.gz VEKJVHAQJYRCPK-OAHLLOKOSA-N 0 1 415.498 2.681 50 5 HFBAMN Cc1nn(-c2ccccc2)c2nc3[nH]c(=O)[nH]c(=O)c3c(-c3ccc([N+](=O)[O-])cc3)c12 ZINC000072332771 558893243 /nfs/dbraw/zinc/89/32/43/558893243.db2.gz PYUPTPFLXNSPIM-UHFFFAOYSA-N 0 1 414.381 2.834 50 5 HFBAMN C[C@H]1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)C[C@H](C)O1 ZINC000017328233 560709309 /nfs/dbraw/zinc/70/93/09/560709309.db2.gz FCSRCIBGGROFED-KBPBESRZSA-N 0 1 419.459 2.645 50 5 HFBAMN CC(=O)c1nn(-c2cccc(Cl)c2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c(O)c12 ZINC000100942611 560763550 /nfs/dbraw/zinc/76/35/50/560763550.db2.gz FQULRKZWCCGDQF-NVXWUHKLSA-N 0 1 412.789 2.571 50 5 HFBAMN O=[N+]([O-])c1ccc(N2CCN(Cn3nc(CN4CCCCC4)oc3=S)CC2)cc1 ZINC000025046572 568735718 /nfs/dbraw/zinc/73/57/18/568735718.db2.gz FTQVROIRBFAZAW-UHFFFAOYSA-N 0 1 418.523 2.879 50 5 HFBAMN COC(=O)c1ccccc1NC(=O)CSc1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1 ZINC000003075271 568853910 /nfs/dbraw/zinc/85/39/10/568853910.db2.gz BDFVJMMOYYVWCY-UHFFFAOYSA-N 0 1 413.415 2.897 50 5 HFBAMN COc1cc(C(=O)NC[C@H](c2cccc(F)c2)N(C)C)c([N+](=O)[O-])c(OC)c1OC ZINC000012772073 568952220 /nfs/dbraw/zinc/95/22/20/568952220.db2.gz DBFATNGWVVKIBW-OAHLLOKOSA-N 0 1 421.425 2.792 50 5 HFBAMN CCN1CCN(Cc2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1 ZINC000010342219 571301122 /nfs/dbraw/zinc/30/11/22/571301122.db2.gz CIICEFSCLHQIKF-UHFFFAOYSA-N 0 1 422.489 2.871 50 5 HFBAMN O=C(c1cc(N2CCOCC2)c2nc3ccccc3c(=O)n2c1)c1ccccc1O ZINC000006600474 132312035 /nfs/dbraw/zinc/31/20/35/132312035.db2.gz FQONEOFKOJMPKJ-UHFFFAOYSA-N 0 1 401.422 2.621 50 5 HFBAMN O=C(CNC[C@H]1CCCO1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F ZINC000004917693 559204454 /nfs/dbraw/zinc/20/44/54/559204454.db2.gz NLJAXPLECHKRMT-CQSZACIVSA-N 0 1 416.409 2.693 50 5 HFBAMN O=C1[C@@H]2C(c3cccc([N+](=O)[O-])c3)=NO[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000101042234 560766995 /nfs/dbraw/zinc/76/69/95/560766995.db2.gz DWXNCTJRXPRHGS-HIFRSBDPSA-N 0 1 416.187 2.650 50 5 HFBAMN O=C1[C@@H]2ON=C(c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000101076357 560771102 /nfs/dbraw/zinc/77/11/02/560771102.db2.gz XLSYZQQQEVRNQE-UKRRQHHQSA-N 0 1 416.187 2.650 50 5 HFBAMN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N[C@@H]1CCN(C2CC2)C1 ZINC000048345068 568440948 /nfs/dbraw/zinc/44/09/48/568440948.db2.gz FPUDHOJMTCQBRF-OAHLLOKOSA-N 0 1 408.524 2.808 50 5 HFBAMN COc1ccc2nc(Sc3cc(NCCCO)c([N+](=O)[O-])c4nonc43)[nH]c2c1 ZINC000020680024 568639965 /nfs/dbraw/zinc/63/99/65/568639965.db2.gz RMFUBSCSPHTIMK-UHFFFAOYSA-N 0 1 416.419 2.961 50 5 HFBAMN CN(C)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008374056 568995710 /nfs/dbraw/zinc/99/57/10/568995710.db2.gz YEWBOBUAZANWGS-SFHVURJKSA-N 0 1 411.389 2.947 50 5 HFBAMN CN(C)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008374011 568995716 /nfs/dbraw/zinc/99/57/16/568995716.db2.gz PLBBENKTWOWIDZ-GOSISDBHSA-N 0 1 411.389 2.947 50 5 HFBAMN CCC[C@H](O)CN1CCN(c2nc(C)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000036340232 569141447 /nfs/dbraw/zinc/14/14/47/569141447.db2.gz SERPOPDKEJRNJA-FQEVSTJZSA-N 0 1 413.522 2.875 50 5 HFBAMN CCN1CCN(Cc2nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3n2C)CC1 ZINC000010342221 571301141 /nfs/dbraw/zinc/30/11/41/571301141.db2.gz ZLCQMHPFNNJDTR-UHFFFAOYSA-N 0 1 422.489 2.871 50 5 HFBAMN Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc32)cc1 ZINC000032238639 525760555 /nfs/dbraw/zinc/76/05/55/525760555.db2.gz LIEMATUOCHRIIZ-LJQANCHMSA-N 0 1 409.446 2.583 50 5 HFBAMN O=[N+]([O-])c1ccc(S(=O)(=O)N(C[C@@H](O)CN2CCCCC2)c2ccccc2)cc1 ZINC000004951729 559215672 /nfs/dbraw/zinc/21/56/72/559215672.db2.gz SKHSYQGEZBRUSI-IBGZPJMESA-N 0 1 419.503 2.637 50 5 HFBAMN O=C1[C@@H]2ON=C(c3ccc([N+](=O)[O-])cc3)C2=C(O)N1c1ccccc1C(F)(F)F ZINC000103582663 560843607 /nfs/dbraw/zinc/84/36/07/560843607.db2.gz MDEYYKNAFIBUDY-UKRRQHHQSA-N 0 1 405.288 2.906 50 5 HFBAMN COc1ccc(-c2nc3n(n2)C(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)C(=O)N3)cc1 ZINC000020728778 568640582 /nfs/dbraw/zinc/64/05/82/568640582.db2.gz APXZOSXIEMMISZ-INIZCTEOSA-N 0 1 422.401 2.692 50 5 HFBAMN COCCNc1ccc([N+](=O)[O-])cc1C(=O)NC[C@H](c1cccc(F)c1)N(C)C ZINC000012565377 568860027 /nfs/dbraw/zinc/86/00/27/568860027.db2.gz XSCYYVIUJGVHBL-LJQANCHMSA-N 0 1 404.442 2.825 50 5 HFBAMN COc1ccc(NC(=O)NCCN2CCN(C)C[C@@H]2c2ccccc2)c([N+](=O)[O-])c1 ZINC000031794271 568931506 /nfs/dbraw/zinc/93/15/06/568931506.db2.gz DDKSHDYHBQKUCH-HXUWFJFHSA-N 0 1 413.478 2.714 50 5 HFBAMN CCOc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1O ZINC000013125717 569409400 /nfs/dbraw/zinc/40/94/00/569409400.db2.gz MLHUPLDNXQGEON-OVCLIPMQSA-N 0 1 401.350 2.931 50 5 HFBAMN CCOC(=O)C1=C(CN2C[C@H](C)C[C@H](C)C2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000032459145 520517178 /nfs/dbraw/zinc/51/71/78/520517178.db2.gz LJLIJZXNGHHLPB-BIENJYKASA-N 0 1 416.478 2.744 50 5 HFBAMN COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC[N@@H+](C)CC1 ZINC000033014514 558834110 /nfs/dbraw/zinc/83/41/10/558834110.db2.gz ZRWFQALMRAKJEK-UHFFFAOYSA-N 0 1 420.491 2.546 50 5 HFBAMN O=C1[C@@H]2ON=C(c3ccc([N+](=O)[O-])cc3)C2=C(O)N1c1cccc(C(F)(F)F)c1 ZINC000103622061 560843520 /nfs/dbraw/zinc/84/35/20/560843520.db2.gz GXOVXWRMIRKGNK-UKRRQHHQSA-N 0 1 405.288 2.906 50 5 HFBAMN O=C(NC1CC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@H]12 ZINC000104916095 560856518 /nfs/dbraw/zinc/85/65/18/560856518.db2.gz BQFUUWIRERBTNI-RBBKRZOGSA-N 0 1 406.486 2.737 50 5 HFBAMN Cc1ccc(-c2nc3n(n2)C(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)C(=O)N3)cc1 ZINC000020744451 568641187 /nfs/dbraw/zinc/64/11/87/568641187.db2.gz UYOXWXGWNAXPOC-INIZCTEOSA-N 0 1 406.402 2.992 50 5 HFBAMN Cc1cccc(CNC(=O)c2n[nH]c3c2CN(C(=O)c2ccc([N+](=O)[O-])cc2)CC3)c1 ZINC000034789952 568827416 /nfs/dbraw/zinc/82/74/16/568827416.db2.gz NQQZDYSAQKRRJR-UHFFFAOYSA-N 0 1 419.441 2.755 50 5 HFBAMN CN(C)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008374060 568995790 /nfs/dbraw/zinc/99/57/90/568995790.db2.gz PLBBENKTWOWIDZ-SFHVURJKSA-N 0 1 411.389 2.947 50 5 HFBAMN Cn1cnc([N+](=O)[O-])c1NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000040087067 571157634 /nfs/dbraw/zinc/15/76/34/571157634.db2.gz JYHXOHHXLTXCSS-UHFFFAOYSA-N 0 1 412.416 2.971 50 5 HFBAMN COc1ccc2c(c1)oc1c(c2=O)[C@H](c2ccc([N+](=O)[O-])cc2)N(CCN(C)C)C1=O ZINC000009041752 571214955 /nfs/dbraw/zinc/21/49/55/571214955.db2.gz ZNWXXNPNQIJFOQ-IBGZPJMESA-N 0 1 423.425 2.817 50 5 HFBAMN O=C(NC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12 ZINC000230127590 568849611 /nfs/dbraw/zinc/84/96/11/568849611.db2.gz ITKNGRNWIZTUFD-IFMALSPDSA-N 0 1 424.476 2.876 50 5 HFBAMN Cc1ccc(NS(=O)(=O)c2ccc(NCCc3nc[nH]n3)c([N+](=O)[O-])c2)c(C)c1 ZINC000084133523 568939315 /nfs/dbraw/zinc/93/93/15/568939315.db2.gz YXKURQHXJFCVTE-UHFFFAOYSA-N 0 1 416.463 2.785 50 5 HFBAMN CN1CCN(c2nc3ccccc3c(NCCNc3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000004703348 132283826 /nfs/dbraw/zinc/28/38/26/132283826.db2.gz JVRHGEVECXBUIE-UHFFFAOYSA-N 0 1 407.478 2.814 50 5 HFBAMN COC(=O)Cn1cc(S(=O)(=O)Nc2ccc(F)cc2)c2cc([N+](=O)[O-])ccc21 ZINC000020558014 523400971 /nfs/dbraw/zinc/40/09/71/523400971.db2.gz ZHMSSGYAZGHHHC-UHFFFAOYSA-N 0 1 407.379 2.662 50 5 HFBAMN Cc1c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000023281501 559078856 /nfs/dbraw/zinc/07/88/56/559078856.db2.gz WNBHMATWZWWGKF-UHFFFAOYSA-N 0 1 407.474 2.715 50 5 HFBAMN O=C1C2ON=C(c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000101075882 560770981 /nfs/dbraw/zinc/77/09/81/560770981.db2.gz DWXNCTJRXPRHGS-DZGCQCFKSA-N 0 1 416.187 2.650 50 5 HFBAMN Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1[N+](=O)[O-] ZINC000002991878 568835965 /nfs/dbraw/zinc/83/59/65/568835965.db2.gz PECDOIWWCMGQNB-UHFFFAOYSA-N 0 1 413.415 2.746 50 5 HFBAMN CCOC(=O)C1=CN(C)C=C(C(=O)OCC)C1c1cc(OCC)c(O)c([N+](=O)[O-])c1 ZINC000035867434 569063264 /nfs/dbraw/zinc/06/32/64/569063264.db2.gz XYMPFOQMYKNUCE-UHFFFAOYSA-N 0 1 420.418 2.622 50 5 HFBAMN O=C(NCc1ccncc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000017168622 569276002 /nfs/dbraw/zinc/27/60/02/569276002.db2.gz JKTGOHDJYDDCNO-UHFFFAOYSA-N 0 1 412.427 2.721 50 5 HFBAMN COc1ccc2c(c1)oc1c(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)N(CCN(C)C)C1=O ZINC000009215842 571237142 /nfs/dbraw/zinc/23/71/42/571237142.db2.gz RJIJWOYXODVFAL-IBGZPJMESA-N 0 1 423.425 2.817 50 5 HFBAMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)n1 ZINC000001779622 569052656 /nfs/dbraw/zinc/05/26/56/569052656.db2.gz VZMKKWZJRDHCBB-UHFFFAOYSA-N 0 1 419.444 2.808 50 5 HFBAMN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](NCCN1CCOCC1)c1ccccc1 ZINC000006785616 569121703 /nfs/dbraw/zinc/12/17/03/569121703.db2.gz JCJLDFNQQJRTIA-IBGZPJMESA-N 0 1 418.881 2.850 50 5 HFBAMN O=C(NCC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@@H]12 ZINC000169678414 569126724 /nfs/dbraw/zinc/12/67/24/569126724.db2.gz UFGBLJSUQVPNNM-GGAORHGYSA-N 0 1 420.513 2.984 50 5 HFBAMN C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1[nH]nc2ccc([N+](=O)[O-])cc21 ZINC000040080427 571155544 /nfs/dbraw/zinc/15/55/44/571155544.db2.gz ZUXDIDREFIMEAG-LLVKDONJSA-N 0 1 402.432 2.708 50 5 HFBAMN O=[N+]([O-])c1ccc(N(C[C@@H](O)CN2CCCCC2)S(=O)(=O)c2ccccc2)cc1 ZINC000004951953 559215632 /nfs/dbraw/zinc/21/56/32/559215632.db2.gz UUUQDROCQQKEJG-IBGZPJMESA-N 0 1 419.503 2.637 50 5 HFBAMN O=[N+]([O-])c1ccc(S(=O)(=O)N(C[C@H](O)CN2CCCCC2)c2ccccc2)cc1 ZINC000004951725 559215640 /nfs/dbraw/zinc/21/56/40/559215640.db2.gz SKHSYQGEZBRUSI-LJQANCHMSA-N 0 1 419.503 2.637 50 5 HFBAMN COc1cc(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000101195541 560789200 /nfs/dbraw/zinc/78/92/00/560789200.db2.gz KJLCGKAQKQPAJY-WBVHZDCISA-N 0 1 415.789 2.858 50 5 HFBAMN O=[N+]([O-])c1ccccc1S(=O)(=O)N(C[C@@H](O)CN1CCCCC1)c1ccccc1 ZINC000000864148 568713653 /nfs/dbraw/zinc/71/36/53/568713653.db2.gz UYVLCSCMMQANCE-SFHVURJKSA-N 0 1 419.503 2.637 50 5 HFBAMN COC(=O)c1ccc(C(=O)N(C)Cc2nc(C)c(-c3cccc([N+](=O)[O-])c3)[nH]2)nc1 ZINC000089547815 569070097 /nfs/dbraw/zinc/07/00/97/569070097.db2.gz UZRLPTCQYINJFE-UHFFFAOYSA-N 0 1 409.402 2.747 50 5 HFBAMN COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)N(CCN(C)C)C1=O ZINC000008772027 571117210 /nfs/dbraw/zinc/11/72/10/571117210.db2.gz RJIJWOYXODVFAL-LJQANCHMSA-N 0 1 423.425 2.817 50 5 HFBAMN CCNC(=S)NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C ZINC000009137207 571229873 /nfs/dbraw/zinc/22/98/73/571229873.db2.gz WYNHYKSUACWYRV-UHFFFAOYSA-N 0 1 423.520 2.823 50 5 HFBAMN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccn(C)n3)cc2)cc1[N+](=O)[O-] ZINC000010135496 571295444 /nfs/dbraw/zinc/29/54/44/571295444.db2.gz VHSXTBHLUKIKPX-UHFFFAOYSA-N 0 1 415.431 2.690 50 5 HFBAMN O=C1[C@H]2ON=C(c3ccc([N+](=O)[O-])cc3)C2=C(O)N1c1ccccc1C(F)(F)F ZINC000100870129 560760500 /nfs/dbraw/zinc/76/05/00/560760500.db2.gz MDEYYKNAFIBUDY-HIFRSBDPSA-N 0 1 405.288 2.906 50 5 HFBAMN O=C1[C@H]2ON=C(c3ccc([N+](=O)[O-])cc3)C2=C(O)N1c1cccc(C(F)(F)F)c1 ZINC000103622050 560843447 /nfs/dbraw/zinc/84/34/47/560843447.db2.gz GXOVXWRMIRKGNK-ZFWWWQNUSA-N 0 1 405.288 2.906 50 5 HFBAMN CCn1c(CN2CCN(C)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000020677745 568639678 /nfs/dbraw/zinc/63/96/78/568639678.db2.gz ZMAMDXJHKUZMMF-UHFFFAOYSA-N 0 1 422.489 2.964 50 5 HFBAMN N=C(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ncc(C(F)(F)F)cc1Cl ZINC000261495053 568820755 /nfs/dbraw/zinc/82/07/55/568820755.db2.gz ZKARAXFXDUFJAR-UHFFFAOYSA-N 0 1 408.745 2.966 50 5 HFBAMN CN(C(=O)c1[nH]nc2c1CN(C(=O)c1ccc([N+](=O)[O-])cc1)CC2)C1CCCCC1 ZINC000034789928 557469820 /nfs/dbraw/zinc/46/98/20/557469820.db2.gz QVXMTGNQXCPTNJ-UHFFFAOYSA-N 0 1 411.462 2.921 50 5 HFBAMN O=C1[C@H]2ON=C(c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000101075884 560770992 /nfs/dbraw/zinc/77/09/92/560770992.db2.gz DWXNCTJRXPRHGS-ZFWWWQNUSA-N 0 1 416.187 2.650 50 5 HFBAMN COc1ccc(CN2CCN(CCC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1F ZINC000026257170 569030718 /nfs/dbraw/zinc/03/07/18/569030718.db2.gz BGCBKMMLNYHMSJ-UHFFFAOYSA-N 0 1 416.453 2.889 50 5 HFBAMN O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 ZINC000017083209 569273034 /nfs/dbraw/zinc/27/30/34/569273034.db2.gz FDJYVKSKWUNOMD-UHFFFAOYSA-N 0 1 405.520 2.870 50 5 HFBAMN CN(C)[C@@H](CNC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cccc(F)c1 ZINC000027145237 569283083 /nfs/dbraw/zinc/28/30/83/569283083.db2.gz KMROKBGRBUDZLG-FQEVSTJZSA-N 0 1 416.453 2.603 50 5 HFBAMN 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HFBAMN CCn1c(CN2CCN(C)CC2)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21 ZINC000020677750 568639839 /nfs/dbraw/zinc/63/98/39/568639839.db2.gz VEFUZQQFTHBRLU-UHFFFAOYSA-N 0 1 422.489 2.964 50 5 HFBAMN COc1ccc2nc(Sc3cc(NCCO)c([N+](=O)[O-])c4nonc43)[nH]c2c1 ZINC000020680010 568640122 /nfs/dbraw/zinc/64/01/22/568640122.db2.gz FOLCWYWNVKUNMQ-UHFFFAOYSA-N 0 1 402.392 2.571 50 5 HFBAMN O=C(c1cccc([N+](=O)[O-])c1)[C@@H](C(=O)N1CCCCC1)n1cc(Cl)ccc1=O ZINC000012467413 568838052 /nfs/dbraw/zinc/83/80/52/568838052.db2.gz NZHVCMRHUXWWGW-KRWDZBQOSA-N 0 1 403.822 2.846 50 5 HFBAMN CC(C)[C@H]1CN(C)CCN1c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-] ZINC000078824960 569420819 /nfs/dbraw/zinc/42/08/19/569420819.db2.gz RJMNBONACNGXKG-HXUWFJFHSA-N 0 1 424.567 2.936 50 5 HFBAMN CCc1ccc(OCCNc2cc(N3CCN(CCO)CC3)ccc2[N+](=O)[O-])cc1 ZINC000019798440 569430339 /nfs/dbraw/zinc/43/03/39/569430339.db2.gz MEOGKBZISRSFBI-UHFFFAOYSA-N 0 1 414.506 2.762 50 5 HFBAMN COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2ccc([N+](=O)[O-])cc2)N(CCN(C)C)C1=O ZINC000009041748 571214932 /nfs/dbraw/zinc/21/49/32/571214932.db2.gz ZNWXXNPNQIJFOQ-LJQANCHMSA-N 0 1 423.425 2.817 50 5 HFBAMN O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCc2[nH]nc(C(=O)NC3CCCCC3)c2C1 ZINC000034797079 568827433 /nfs/dbraw/zinc/82/74/33/568827433.db2.gz RSXISCZUHOXCDW-UHFFFAOYSA-N 0 1 411.462 2.508 50 5 HFBAMN O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000008289939 568987472 /nfs/dbraw/zinc/98/74/72/568987472.db2.gz LQVAUQVVJZSHCB-UHFFFAOYSA-N 0 1 412.427 2.721 50 5 HFBAMN O=C(NCC1CC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@@H]12 ZINC000035870221 569063935 /nfs/dbraw/zinc/06/39/35/569063935.db2.gz UFGBLJSUQVPNNM-GMAHTHKFSA-N 0 1 420.513 2.984 50 5 HFBAMN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000017083208 569273143 /nfs/dbraw/zinc/27/31/43/569273143.db2.gz XLIOWKZNXOUCEJ-UHFFFAOYSA-N 0 1 405.520 2.870 50 5 HFBAMN CC(C)(C)OC(=O)N1CCCc2c(CNC(=O)c3n[nH]cc3[N+](=O)[O-])cccc21 ZINC000328593380 569415474 /nfs/dbraw/zinc/41/54/74/569415474.db2.gz JUQFLFLHPJDQSM-UHFFFAOYSA-N 0 1 401.423 2.936 50 5 HFBAMN COc1cn(CC(=O)Nc2cccc([N+](=O)[O-])c2)c(CN2CCC(C)CC2)cc1=O ZINC000009621992 571274298 /nfs/dbraw/zinc/27/42/98/571274298.db2.gz MJMPGFDBKCVMRE-UHFFFAOYSA-N 0 1 414.462 2.636 50 5 HFBAMN COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(c2ccccc2OC)CC1 ZINC000004091104 132271005 /nfs/dbraw/zinc/27/10/05/132271005.db2.gz BWQRKONAXBDRSQ-UHFFFAOYSA-N 0 1 414.462 2.763 50 5 HFBAMN CC(=O)c1nn(-c2cccc(Cl)c2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c(O)c12 ZINC000018190498 560781761 /nfs/dbraw/zinc/78/17/61/560781761.db2.gz FQULRKZWCCGDQF-WBVHZDCISA-N 0 1 412.789 2.571 50 5 HFBAMN O=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1ccccc1OCCn1ccnc1 ZINC000095466401 568624428 /nfs/dbraw/zinc/62/44/28/568624428.db2.gz LHTXSQQSLUWYSN-UHFFFAOYSA-N 0 1 402.432 2.812 50 5 HFBAMN CC(C)[C@@H]1CN(C)CCN1c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-] ZINC000078824951 569420801 /nfs/dbraw/zinc/42/08/01/569420801.db2.gz RJMNBONACNGXKG-FQEVSTJZSA-N 0 1 424.567 2.936 50 5 HFBAMN COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1[N+](=O)[O-] ZINC000009442587 571259309 /nfs/dbraw/zinc/25/93/09/571259309.db2.gz UEYWOQBTVWMPJO-UHFFFAOYSA-N 0 1 409.811 2.638 50 5 HFBAMN CCN1CCN(Cc2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3n2C)CC1 ZINC000010342220 571301204 /nfs/dbraw/zinc/30/12/04/571301204.db2.gz WJZTYWVDMXRIGD-UHFFFAOYSA-N 0 1 422.489 2.871 50 5 HFBAMN Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc32)cc1 ZINC000032238641 525954272 /nfs/dbraw/zinc/95/42/72/525954272.db2.gz LIEMATUOCHRIIZ-IBGZPJMESA-N 0 1 409.446 2.583 50 5 HFBAMN O=[N+]([O-])c1cccc(N(C[C@@H](O)CN2CCCCC2)S(=O)(=O)c2ccccc2)c1 ZINC000004951947 559215626 /nfs/dbraw/zinc/21/56/26/559215626.db2.gz QKVYGEBUKSCOJK-IBGZPJMESA-N 0 1 419.503 2.637 50 5 HFBAMN C[C@@H]1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)C[C@H](C)O1 ZINC000017328231 560709249 /nfs/dbraw/zinc/70/92/49/560709249.db2.gz FCSRCIBGGROFED-OKILXGFUSA-N 0 1 419.459 2.645 50 5 HFBAMN COc1cccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n[nH]2)c1 ZINC000020531690 568627186 /nfs/dbraw/zinc/62/71/86/568627186.db2.gz WOCOQNPWGILKFH-UHFFFAOYSA-N 0 1 407.430 2.956 50 5 HFBAMN COc1ccc(-c2nc3n(n2)C(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)C(=O)N3)cc1 ZINC000020728776 568640555 /nfs/dbraw/zinc/64/05/55/568640555.db2.gz APXZOSXIEMMISZ-MRXNPFEDSA-N 0 1 422.401 2.692 50 5 HFBAMN O=C(NCc1ccc(F)cc1)c1n[nH]c2c1CN(C(=O)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000034789789 568827376 /nfs/dbraw/zinc/82/73/76/568827376.db2.gz USCNDPNQFLOKIQ-UHFFFAOYSA-N 0 1 423.404 2.586 50 5 HFBAMN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1 ZINC000017083210 569273126 /nfs/dbraw/zinc/27/31/26/569273126.db2.gz KJMOXXOSQURFSR-UHFFFAOYSA-N 0 1 405.520 2.870 50 5 HFBAMN CCn1c(CN2CCN(C)CC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000008606700 571092261 /nfs/dbraw/zinc/09/22/61/571092261.db2.gz MDUSOBOGDOPDMB-UHFFFAOYSA-N 0 1 422.489 2.964 50 5 HFBAMN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N[C@H]1CCN(C2CC2)C1 ZINC000048345070 568440932 /nfs/dbraw/zinc/44/09/32/568440932.db2.gz FPUDHOJMTCQBRF-HNNXBMFYSA-N 0 1 408.524 2.808 50 5 HFBAMN CCCN1CCN(c2ccc(S(=O)(=O)NC3CCC(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000008051175 568970838 /nfs/dbraw/zinc/97/08/38/568970838.db2.gz HHRUAJDMQZYHNQ-UHFFFAOYSA-N 0 1 424.567 2.984 50 5 HFBAMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc([N+](=O)[O-])c1O ZINC000035352890 569033479 /nfs/dbraw/zinc/03/34/79/569033479.db2.gz RADRLKKOUZYSJG-KRWDZBQOSA-N 0 1 412.402 2.966 50 5 HFBAMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)n1 ZINC000002069187 569072978 /nfs/dbraw/zinc/07/29/78/569072978.db2.gz KPDITNBTXIBQPH-UHFFFAOYSA-N 0 1 413.415 2.746 50 5 HFBAMN CCN1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000065329805 569225023 /nfs/dbraw/zinc/22/50/23/569225023.db2.gz PNRWRDMZLHJAGO-UHFFFAOYSA-N 0 1 412.402 2.964 50 5 HFBAMN O=C(COc1ccc(I)cc1)Nc1ccc([N+](=O)[O-])cc1O ZINC000009095029 569391569 /nfs/dbraw/zinc/39/15/69/569391569.db2.gz MZXRCBPFAYKKKX-UHFFFAOYSA-N 0 1 414.155 2.923 50 5 HFBAMN Cc1c(C(=O)Nc2ccc3nc(CCN4CCOCC4)[nH]c3c2)cccc1[N+](=O)[O-] ZINC000078724175 569419975 /nfs/dbraw/zinc/41/99/75/569419975.db2.gz XPJKUXXPPIFGTB-UHFFFAOYSA-N 0 1 409.446 2.907 50 5 HFBAMN Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ncccc1[C@@H]1CCCN1C ZINC000008659876 571098535 /nfs/dbraw/zinc/09/85/35/571098535.db2.gz GYSBPRNPMCEKJM-LBPRGKRZSA-N 0 1 423.271 2.663 50 5 HFBAMN O=C(CNC[C@@H]1CCCO1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F ZINC000004917686 559204470 /nfs/dbraw/zinc/20/44/70/559204470.db2.gz NLJAXPLECHKRMT-AWEZNQCLSA-N 0 1 416.409 2.693 50 5 HFBAMN CN(C)C1CN(C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C1 ZINC000095448389 568612689 /nfs/dbraw/zinc/61/26/89/568612689.db2.gz SYSQZDWNAHSUEN-UHFFFAOYSA-N 0 1 405.458 2.762 50 5 HFBAMN CCN(c1ccccc1)S(=O)(=O)c1ccc(NCCc2nc[nH]n2)c([N+](=O)[O-])c1 ZINC000084779650 568959239 /nfs/dbraw/zinc/95/92/39/568959239.db2.gz MTIGASREYOCALO-UHFFFAOYSA-N 0 1 416.463 2.583 50 5 HFBAMN C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1[nH]nc2ccc([N+](=O)[O-])cc21 ZINC000040080425 571155483 /nfs/dbraw/zinc/15/54/83/571155483.db2.gz ZUXDIDREFIMEAG-NSHDSACASA-N 0 1 402.432 2.708 50 5 HFBAMN COc1cc(CCNC(=O)c2c[n-]c3[nH+]c(C)ccc3c2=O)c([N+](=O)[O-])cc1OC ZINC000040122823 571178538 /nfs/dbraw/zinc/17/85/38/571178538.db2.gz GZDLOPWURHOXQB-UHFFFAOYSA-N 0 1 412.402 2.542 50 5 HFBAMN O=C1[C@@H]2C(c3cccc([N+](=O)[O-])c3)=NO[C@@H]2C(=O)N1c1cccc(Br)c1 ZINC000101023005 560766762 /nfs/dbraw/zinc/76/67/62/560766762.db2.gz FIEBQJVMPZGUTK-HIFRSBDPSA-N 0 1 416.187 2.650 50 5 HFBAMN O=C(NCC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@H]12 ZINC000104915164 560856636 /nfs/dbraw/zinc/85/66/36/560856636.db2.gz UFGBLJSUQVPNNM-FYYLOGMGSA-N 0 1 420.513 2.984 50 5 HFBAMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)NC[C@H]2CCCO2)cc1 ZINC000005885521 568828315 /nfs/dbraw/zinc/82/83/15/568828315.db2.gz JLFGOBDZZKDJGG-QGZVFWFLSA-N 0 1 419.459 2.613 50 5 HFBAMN Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1[N+](=O)[O-] ZINC000001766774 569052165 /nfs/dbraw/zinc/05/21/65/569052165.db2.gz NHTLAHBFSFOUHZ-UHFFFAOYSA-N 0 1 413.415 2.746 50 5 HFBAMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000002309454 569372093 /nfs/dbraw/zinc/37/20/93/569372093.db2.gz PBXSVUOHSYXTOG-UHFFFAOYSA-N 0 1 413.415 2.746 50 5 HFBAMN O=C([C@@H]1CC1[N+](=O)[O-])N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000040115903 571173745 /nfs/dbraw/zinc/17/37/45/571173745.db2.gz CMFDXNXNBXMTCT-MOPGFXCFSA-N 0 1 401.413 2.864 50 5 HFBAMN