smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2c(c1)[C@]1(C(=O)N2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000001312862 551639929 /nfs/dbraw/zinc/63/99/29/551639929.db2.gz JRXNTGVUXRNFSS-MSCJQJAMSA-N 1 0 508.534 3.918 50 5 KHBARO Cc1cccc2c1NC(=O)[C@@]21C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000002239431 551799030 /nfs/dbraw/zinc/79/90/30/551799030.db2.gz DMEQTYUXDWUOIK-RZNYTTDSSA-N 1 0 508.534 3.918 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1cccs1 ZINC000008399796 553002058 /nfs/dbraw/zinc/00/20/58/553002058.db2.gz ZAMSCVAOVBWFAI-PDUUCECCSA-N 1 0 615.737 3.657 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1cccs1 ZINC000008399798 553002080 /nfs/dbraw/zinc/00/20/80/553002080.db2.gz ZAMSCVAOVBWFAI-KJANZVAVSA-N 1 0 615.737 3.657 50 5 KHBARO CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000008399973 553002961 /nfs/dbraw/zinc/00/29/61/553002961.db2.gz MDIDHAGRUYVXDO-RYOBIWAXSA-N 1 0 589.718 3.582 50 5 KHBARO CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000008399976 553002863 /nfs/dbraw/zinc/00/28/63/553002863.db2.gz MDIDHAGRUYVXDO-IAOUMNOZSA-N 1 0 589.718 3.582 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccccc1 ZINC000008400011 553003121 /nfs/dbraw/zinc/00/31/21/553003121.db2.gz WHUHDDNONXURHW-STGXNMSHSA-N 1 0 609.708 3.596 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccccc1 ZINC000008400013 553003196 /nfs/dbraw/zinc/00/31/96/553003196.db2.gz WHUHDDNONXURHW-NJGZBDCRSA-N 1 0 609.708 3.596 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000008400016 553003132 /nfs/dbraw/zinc/00/31/32/553003132.db2.gz KBMCHLFCBITSKC-ZJOBTTRRSA-N 1 0 639.734 3.604 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000008400019 553003222 /nfs/dbraw/zinc/00/32/22/553003222.db2.gz KBMCHLFCBITSKC-ZEZCTPEWSA-N 1 0 639.734 3.604 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000008400023 553003185 /nfs/dbraw/zinc/00/31/85/553003185.db2.gz FMTKFMAJODCTMD-ZJOBTTRRSA-N 1 0 639.734 3.604 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000008400027 553003111 /nfs/dbraw/zinc/00/31/11/553003111.db2.gz FMTKFMAJODCTMD-ZEZCTPEWSA-N 1 0 639.734 3.604 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000008400031 553003204 /nfs/dbraw/zinc/00/32/04/553003204.db2.gz OXILHYNBRGRURN-WYQLEPPDSA-N 1 0 627.698 3.735 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000008400032 553003180 /nfs/dbraw/zinc/00/31/80/553003180.db2.gz OXILHYNBRGRURN-PVPFEYIBSA-N 1 0 627.698 3.735 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008400041 553003173 /nfs/dbraw/zinc/00/31/73/553003173.db2.gz AUTLOJLYIYBQDJ-IEIVDPGYSA-N 1 0 669.760 3.613 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000008400043 553003146 /nfs/dbraw/zinc/00/31/46/553003146.db2.gz AUTLOJLYIYBQDJ-LHMNITIUSA-N 1 0 669.760 3.613 50 5 KHBARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012526626 553384356 /nfs/dbraw/zinc/38/43/56/553384356.db2.gz ITUWNGFOUGBZAY-MDWZMJQESA-N 1 0 527.647 3.563 50 5 KHBARO COc1ccc(-n2c(CN3CC[NH+](Cc4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1 ZINC000013574114 553474472 /nfs/dbraw/zinc/47/44/72/553474472.db2.gz GWQMSUVFDKOZEE-UHFFFAOYSA-N 1 0 515.570 3.629 50 5 KHBARO Cc1ccc2c(c1)[C@]1(C(=O)N2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000013810964 553492409 /nfs/dbraw/zinc/49/24/09/553492409.db2.gz JRXNTGVUXRNFSS-NCZAXEGCSA-N 1 0 508.534 3.918 50 5 KHBARO Cc1cccc2c1NC(=O)[C@@]21C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000016011521 553550769 /nfs/dbraw/zinc/55/07/69/553550769.db2.gz DMEQTYUXDWUOIK-GXQHJZMOSA-N 1 0 508.534 3.918 50 5 KHBARO CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]Cc2ccc(OC)cc2)cc1 ZINC000020155027 553598975 /nfs/dbraw/zinc/59/89/75/553598975.db2.gz ZCWLTJSZPGNAMX-UHFFFAOYSA-N 1 0 506.515 3.761 50 5 KHBARO COc1cc(OC)cc(-n2c(CN3CC[NH+](Cc4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1 ZINC000020155101 553598859 /nfs/dbraw/zinc/59/88/59/553598859.db2.gz CODLWVNDSITVHG-UHFFFAOYSA-N 1 0 515.570 3.629 50 5 KHBARO CCOC(=O)c1ccc(-n2c(CN3CC[NH+](Cc4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 ZINC000020155105 553598949 /nfs/dbraw/zinc/59/89/49/553598949.db2.gz JZPDSHBESBZPSP-UHFFFAOYSA-N 1 0 527.581 3.788 50 5 KHBARO CCOC(=O)c1ccc(-n2c(CN3CC[NH+](C(CC)CC)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 ZINC000020155222 553598865 /nfs/dbraw/zinc/59/88/65/553598865.db2.gz XTJAHJAFRXAQHP-UHFFFAOYSA-N 1 0 507.591 3.777 50 5 KHBARO CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC[NH+]3CCCC3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020576045 553675801 /nfs/dbraw/zinc/67/58/01/553675801.db2.gz XVYPPFSLQCHVFE-UHFFFAOYSA-N 1 0 512.611 3.721 50 5 KHBARO COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]CCc2ccc(OC)c(OC)c2)cc(OC)c1 ZINC000029749973 553853184 /nfs/dbraw/zinc/85/31/84/553853184.db2.gz FCESRGQWIVOZLI-UHFFFAOYSA-N 1 0 538.557 3.652 50 5 KHBARO O=C(CNC1CC[NH+](Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2 ZINC000029749981 553853178 /nfs/dbraw/zinc/85/31/78/553853178.db2.gz ZNNNYDRATLZKGW-UHFFFAOYSA-N 1 0 545.596 3.811 50 5 KHBARO O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000033354975 553932549 /nfs/dbraw/zinc/93/25/49/553932549.db2.gz OBMPLJBAUQJWCR-UHFFFAOYSA-N 1 0 535.670 3.569 50 5 KHBARO Cc1ccc2c(c1)[C@]1(C(=O)N2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000034808479 554009403 /nfs/dbraw/zinc/00/94/03/554009403.db2.gz JRXNTGVUXRNFSS-AHFVTIBXSA-N 1 0 508.534 3.918 50 5 KHBARO O=C(CC[N@@H+]1CCc2sccc2[C@H]1c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034830016 554013988 /nfs/dbraw/zinc/01/39/88/554013988.db2.gz VAMQIFGMUDTWMI-AREMUKBSSA-N 1 0 504.612 3.979 50 5 KHBARO O=C(CC[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034830017 554014007 /nfs/dbraw/zinc/01/40/07/554014007.db2.gz VAMQIFGMUDTWMI-SANMLTNESA-N 1 0 504.612 3.979 50 5 KHBARO O=C(CC[N@@H+]1CCc2sccc2[C@H]1c1ccccc1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034830018 554014044 /nfs/dbraw/zinc/01/40/44/554014044.db2.gz PWDIQZFQHHWGHY-AREMUKBSSA-N 1 0 504.612 3.979 50 5 KHBARO O=C(CC[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034830019 554014094 /nfs/dbraw/zinc/01/40/94/554014094.db2.gz PWDIQZFQHHWGHY-SANMLTNESA-N 1 0 504.612 3.979 50 5 KHBARO CC[NH+]1CCN(c2c(CN(CCOC)C(=O)c3cccc([N+](=O)[O-])c3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831834 554017298 /nfs/dbraw/zinc/01/72/98/554017298.db2.gz WGDBSIUESQPWMV-UHFFFAOYSA-N 1 0 524.597 3.659 50 5 KHBARO CC[NH+]1CCN(c2c(CN(CCOC)C(=O)c3ccc([N+](=O)[O-])cc3)c(C)nn2-c2ccccc2)CC1 ZINC000034831864 554017261 /nfs/dbraw/zinc/01/72/61/554017261.db2.gz OPMLEVFRSHMQRB-UHFFFAOYSA-N 1 0 506.607 3.520 50 5 KHBARO CC[NH+]1CCN(c2c(CN(CCOC)C(=O)c3cccc([N+](=O)[O-])c3)c(C)nn2-c2ccccc2)CC1 ZINC000034831865 554017329 /nfs/dbraw/zinc/01/73/29/554017329.db2.gz KTCYTDQYRHVMKP-UHFFFAOYSA-N 1 0 506.607 3.520 50 5 KHBARO COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034834526 554018880 /nfs/dbraw/zinc/01/88/80/554018880.db2.gz NDBVSZPMULYJBV-UHFFFAOYSA-N 1 0 524.597 3.659 50 5 KHBARO COCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](C)CC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034834711 554019203 /nfs/dbraw/zinc/01/92/03/554019203.db2.gz HLXDDSXAXXOTKJ-UHFFFAOYSA-N 1 0 506.607 3.520 50 5 KHBARO C[NH+](C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000034921479 554031651 /nfs/dbraw/zinc/03/16/51/554031651.db2.gz DJDMXJNEGOKLIU-UHFFFAOYSA-N 1 0 501.536 3.706 50 5 KHBARO COCCCNC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000035707318 554065293 /nfs/dbraw/zinc/06/52/93/554065293.db2.gz JDHPAZWXHNWBEX-UHFFFAOYSA-N 1 0 531.613 3.936 50 5 KHBARO Cc1cccc2c1NC(=O)[C@@]21C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000035851860 554084081 /nfs/dbraw/zinc/08/40/81/554084081.db2.gz DMEQTYUXDWUOIK-PJKQZJAASA-N 1 0 508.534 3.918 50 5 KHBARO O=C(NCCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870333 554085337 /nfs/dbraw/zinc/08/53/37/554085337.db2.gz LPVKYMPPKQOGQX-AOYPEHQESA-N 1 0 506.006 3.865 50 5 KHBARO O=C(NCCc1ccccn1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870334 554085459 /nfs/dbraw/zinc/08/54/59/554085459.db2.gz LPVKYMPPKQOGQX-AZGAKELHSA-N 1 0 506.006 3.865 50 5 KHBARO COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@H]23)cc1 ZINC000035870888 554085347 /nfs/dbraw/zinc/08/53/47/554085347.db2.gz NWAOIYCJJGXPMP-IXCJQBJRSA-N 1 0 500.599 3.825 50 5 KHBARO COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@H]23)cc1 ZINC000035870890 554085388 /nfs/dbraw/zinc/08/53/88/554085388.db2.gz NWAOIYCJJGXPMP-XTEPFMGCSA-N 1 0 500.599 3.825 50 5 KHBARO COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc(F)cc4)C[C@H]23)cc1 ZINC000035871013 554085718 /nfs/dbraw/zinc/08/57/18/554085718.db2.gz MXGSPGQEINOUJY-IXCJQBJRSA-N 1 0 518.589 3.965 50 5 KHBARO COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc(F)cc4)C[C@H]23)cc1 ZINC000035871015 554085857 /nfs/dbraw/zinc/08/58/57/554085857.db2.gz MXGSPGQEINOUJY-XTEPFMGCSA-N 1 0 518.589 3.965 50 5 KHBARO COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@H]23)cc1OC ZINC000035894503 554091716 /nfs/dbraw/zinc/09/17/16/554091716.db2.gz ZVXGRGOLHUBLSY-XNMGPUDCSA-N 1 0 530.625 3.834 50 5 KHBARO COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@H]23)cc1OC ZINC000035894506 554091750 /nfs/dbraw/zinc/09/17/50/554091750.db2.gz ZVXGRGOLHUBLSY-AHKZPQOWSA-N 1 0 530.625 3.834 50 5 KHBARO Cc1cccc2c1NC(=O)[C@]21C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000036315256 554219657 /nfs/dbraw/zinc/21/96/57/554219657.db2.gz DMEQTYUXDWUOIK-JMBFNUQRSA-N 1 0 508.534 3.918 50 5 KHBARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000057111288 554352742 /nfs/dbraw/zinc/35/27/42/554352742.db2.gz WDALTZNCUKCDTI-OMICENBGSA-N 1 0 508.534 3.918 50 5 KHBARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1 ZINC000057222693 554352711 /nfs/dbraw/zinc/35/27/11/554352711.db2.gz IFUUXESOTNNKDK-UHFFFAOYSA-N 1 0 504.543 3.721 50 5 KHBARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1 ZINC000057222791 554352620 /nfs/dbraw/zinc/35/26/20/554352620.db2.gz NUIZJPVAWYMOME-UHFFFAOYSA-N 1 0 504.543 3.965 50 5 KHBARO Cn1c(CC[NH+]2CCN(c3ccccc3)CC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000057264349 554353379 /nfs/dbraw/zinc/35/33/79/554353379.db2.gz FLKRTIYHSOQYAA-UHFFFAOYSA-N 1 0 514.586 3.864 50 5 KHBARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000064019328 554510422 /nfs/dbraw/zinc/51/04/22/554510422.db2.gz WDALTZNCUKCDTI-WWUUYQERSA-N 1 0 508.534 3.918 50 5 KHBARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000064019330 554510394 /nfs/dbraw/zinc/51/03/94/554510394.db2.gz WDALTZNCUKCDTI-DZRFEFHFSA-N 1 0 508.534 3.918 50 5 KHBARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 ZINC000097948255 553792208 /nfs/dbraw/zinc/79/22/08/553792208.db2.gz BKMJLMQLCLNORR-UHFFFAOYSA-N 1 0 559.623 3.793 50 5 KHBARO O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000097959886 553866797 /nfs/dbraw/zinc/86/67/97/553866797.db2.gz CMGLTDMJCQNIHO-UHFFFAOYSA-N 1 0 539.633 3.567 50 5 KHBARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)CC1 ZINC000097994342 1066842531 /nfs/dbraw/zinc/84/25/31/1066842531.db2.gz ITUWNGFOUGBZAY-JYRVWZFOSA-N 1 0 527.647 3.563 50 5 KHBARO O=C1N(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccccc2C12OCC(Br)([N+](=O)[O-])CO2 ZINC000098045130 554130847 /nfs/dbraw/zinc/13/08/47/554130847.db2.gz IQVHJMKEPKLJOL-UHFFFAOYSA-N 1 0 593.478 3.965 50 5 KHBARO Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CC[NH+](Cc5ccccc5)CC4)c3)CC2)cc1 ZINC000100134288 554226314 /nfs/dbraw/zinc/22/63/14/554226314.db2.gz QFVOPXHQYGQXRX-UHFFFAOYSA-N 1 0 535.670 3.736 50 5 KHBARO C[N+](C)(C)CCOc1c(I)cc(I)cc1I ZINC000101014424 554558963 /nfs/dbraw/zinc/55/89/63/554558963.db2.gz NEPCFRYGYDGZQU-UHFFFAOYSA-N 1 0 557.959 3.585 50 5 KHBARO O=C(CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000101329890 554730604 /nfs/dbraw/zinc/73/06/04/554730604.db2.gz IMYATXIEUODZIQ-UHFFFAOYSA-N 1 0 555.635 3.681 50 5 KHBARO COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]CCc2ccc(OC)c(OC)c2)c(OC)c1 ZINC000101349571 554738089 /nfs/dbraw/zinc/73/80/89/554738089.db2.gz UIWXWBCVKJTUMW-UHFFFAOYSA-N 1 0 538.557 3.652 50 5 KHBARO CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]CCc2ccc(OC)c(OC)c2)cc1 ZINC000101349578 554738061 /nfs/dbraw/zinc/73/80/61/554738061.db2.gz CSZVVXFILHQBSK-UHFFFAOYSA-N 1 0 550.568 3.812 50 5 KHBARO CN(C)c1ccc2c(c1)sc1cc(=[N+](C)C)ccc-1c2-c1ccccc1C(=O)N(C)CCCC(=O)NCCN1C(=O)C=CC1=O ZINC000101410090 554763382 /nfs/dbraw/zinc/76/33/82/554763382.db2.gz OOCWSKFFGUIZIG-UHFFFAOYSA-O 1 0 624.787 3.664 50 5 KHBARO O=C1[C@H]2[C@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101486071 554785365 /nfs/dbraw/zinc/78/53/65/554785365.db2.gz YBOGDGXWQYJNPS-KBADEGBASA-N 1 0 553.962 3.788 50 5 KHBARO O=C1[C@H]2[C@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101486074 554785276 /nfs/dbraw/zinc/78/52/76/554785276.db2.gz YBOGDGXWQYJNPS-KYDPCDFDSA-N 1 0 553.962 3.788 50 5 KHBARO O=C1[C@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101486077 554785260 /nfs/dbraw/zinc/78/52/60/554785260.db2.gz YBOGDGXWQYJNPS-GYJOCFJSSA-N 1 0 553.962 3.788 50 5 KHBARO O=C1[C@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101486081 554785250 /nfs/dbraw/zinc/78/52/50/554785250.db2.gz YBOGDGXWQYJNPS-GDQXJVMJSA-N 1 0 553.962 3.788 50 5 KHBARO COc1ccc(Cc2c(C)nc(C)nc2N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1 ZINC000101727683 554833066 /nfs/dbraw/zinc/83/30/66/554833066.db2.gz BPNXGGZTIJVTBW-UHFFFAOYSA-N 1 0 532.022 3.765 50 5 KHBARO CC(C)(C)[C@H]1CCc2c(sc(NC(=O)C[NH2+]CCN3CCOCC3)c2C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000102091277 554877792 /nfs/dbraw/zinc/87/77/92/554877792.db2.gz ZLHLCPMXCYGBMC-SFHVURJKSA-N 1 0 543.690 3.920 50 5 KHBARO CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C[NH2+]CCN3CCOCC3)c2C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000102091282 554877819 /nfs/dbraw/zinc/87/78/19/554877819.db2.gz ZLHLCPMXCYGBMC-GOSISDBHSA-N 1 0 543.690 3.920 50 5 KHBARO CC[NH+]1CCN(CCCNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000102132473 554886675 /nfs/dbraw/zinc/88/66/75/554886675.db2.gz PVGJFNSKVFMORX-UHFFFAOYSA-N 1 0 569.707 3.652 50 5 KHBARO COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc(F)cc4)C[C@H]23)cc1OC ZINC000103115160 555287756 /nfs/dbraw/zinc/28/77/56/555287756.db2.gz HZSHVAXHIWMKJO-XNMGPUDCSA-N 1 0 548.615 3.973 50 5 KHBARO COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc(F)cc4)C[C@H]23)cc1OC ZINC000103115162 555287746 /nfs/dbraw/zinc/28/77/46/555287746.db2.gz HZSHVAXHIWMKJO-AHKZPQOWSA-N 1 0 548.615 3.973 50 5 KHBARO COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]23)cc1 ZINC000169677312 571554863 /nfs/dbraw/zinc/55/48/63/571554863.db2.gz NWAOIYCJJGXPMP-IAPPQJPRSA-N 1 0 500.599 3.825 50 5 KHBARO COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]23)cc1 ZINC000169677313 571554812 /nfs/dbraw/zinc/55/48/12/571554812.db2.gz NWAOIYCJJGXPMP-XCZPVHLTSA-N 1 0 500.599 3.825 50 5 KHBARO COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]23)cc1OC ZINC000169677323 571554759 /nfs/dbraw/zinc/55/47/59/571554759.db2.gz ZVXGRGOLHUBLSY-VPUSJEBWSA-N 1 0 530.625 3.834 50 5 KHBARO COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]23)cc1OC ZINC000169677324 571554818 /nfs/dbraw/zinc/55/48/18/571554818.db2.gz ZVXGRGOLHUBLSY-BDYUSTAISA-N 1 0 530.625 3.834 50 5 KHBARO COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc(F)cc4)C[C@@H]23)cc1OC ZINC000169681850 571557752 /nfs/dbraw/zinc/55/77/52/571557752.db2.gz HZSHVAXHIWMKJO-VPUSJEBWSA-N 1 0 548.615 3.973 50 5 KHBARO COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc(F)cc4)C[C@@H]23)cc1OC ZINC000169681851 571557669 /nfs/dbraw/zinc/55/76/69/571557669.db2.gz HZSHVAXHIWMKJO-BDYUSTAISA-N 1 0 548.615 3.973 50 5 KHBARO COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc(F)cc4)C[C@@H]23)cc1 ZINC000169681852 571557656 /nfs/dbraw/zinc/55/76/56/571557656.db2.gz MXGSPGQEINOUJY-IAPPQJPRSA-N 1 0 518.589 3.965 50 5 KHBARO COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc(F)cc4)C[C@@H]23)cc1 ZINC000169681853 571557745 /nfs/dbraw/zinc/55/77/45/571557745.db2.gz MXGSPGQEINOUJY-XCZPVHLTSA-N 1 0 518.589 3.965 50 5 KHBARO O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000226939189 572146177 /nfs/dbraw/zinc/14/61/77/572146177.db2.gz YBOGDGXWQYJNPS-XSKUOYIVSA-N 1 0 553.962 3.788 50 5 KHBARO Cc1ccc2c(c1)[C@]1(C(=O)N2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000245246183 572218621 /nfs/dbraw/zinc/21/86/21/572218621.db2.gz JRXNTGVUXRNFSS-ADTKTOCISA-N 1 0 508.534 3.918 50 5 KHBARO C[C@H](C(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)N1CCc2sccc2[C@H]1c1ccccc1 ZINC000245328715 572235142 /nfs/dbraw/zinc/23/51/42/572235142.db2.gz OSBUYQJTYIWVPZ-KBMIEXCESA-N 1 0 504.612 3.977 50 5 KHBARO C[C@@H](C(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)N1CCc2sccc2[C@H]1c1ccccc1 ZINC000245328716 572235311 /nfs/dbraw/zinc/23/53/11/572235311.db2.gz OSBUYQJTYIWVPZ-UQBPGWFLSA-N 1 0 504.612 3.977 50 5 KHBARO Cc1cccc2c1NC(=O)[C@@]21C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000248329606 572258169 /nfs/dbraw/zinc/25/81/69/572258169.db2.gz DMEQTYUXDWUOIK-WYDAKKJLSA-N 1 0 508.534 3.918 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000252666219 572272922 /nfs/dbraw/zinc/27/29/22/572272922.db2.gz AUTLOJLYIYBQDJ-JGCGQSQUSA-N 1 0 669.760 3.613 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000252666220 572272866 /nfs/dbraw/zinc/27/28/66/572272866.db2.gz AUTLOJLYIYBQDJ-YTTGMZPUSA-N 1 0 669.760 3.613 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000252668761 572274221 /nfs/dbraw/zinc/27/42/21/572274221.db2.gz FMTKFMAJODCTMD-HKBQPEDESA-N 1 0 639.734 3.604 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000252668762 572274194 /nfs/dbraw/zinc/27/41/94/572274194.db2.gz FMTKFMAJODCTMD-WJOKGBTCSA-N 1 0 639.734 3.604 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000252670279 572275783 /nfs/dbraw/zinc/27/57/83/572275783.db2.gz KBMCHLFCBITSKC-HKBQPEDESA-N 1 0 639.734 3.604 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000252670280 572275824 /nfs/dbraw/zinc/27/58/24/572275824.db2.gz KBMCHLFCBITSKC-WJOKGBTCSA-N 1 0 639.734 3.604 50 5 KHBARO CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000252670945 572276469 /nfs/dbraw/zinc/27/64/69/572276469.db2.gz MDIDHAGRUYVXDO-MUUNZHRXSA-N 1 0 589.718 3.582 50 5 KHBARO CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000252670946 572276509 /nfs/dbraw/zinc/27/65/09/572276509.db2.gz MDIDHAGRUYVXDO-NDEPHWFRSA-N 1 0 589.718 3.582 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000252672010 572277374 /nfs/dbraw/zinc/27/73/74/572277374.db2.gz OXILHYNBRGRURN-PMERELPUSA-N 1 0 627.698 3.735 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000252672011 572277372 /nfs/dbraw/zinc/27/73/72/572277372.db2.gz OXILHYNBRGRURN-SSEXGKCCSA-N 1 0 627.698 3.735 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccccc1 ZINC000252676189 572279878 /nfs/dbraw/zinc/27/98/78/572279878.db2.gz WHUHDDNONXURHW-PMERELPUSA-N 1 0 609.708 3.596 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccccc1 ZINC000252676190 572279815 /nfs/dbraw/zinc/27/98/15/572279815.db2.gz WHUHDDNONXURHW-SSEXGKCCSA-N 1 0 609.708 3.596 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1cccs1 ZINC000252677532 572280863 /nfs/dbraw/zinc/28/08/63/572280863.db2.gz ZAMSCVAOVBWFAI-MUUNZHRXSA-N 1 0 615.737 3.657 50 5 KHBARO CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1cccs1 ZINC000252677533 572280879 /nfs/dbraw/zinc/28/08/79/572280879.db2.gz ZAMSCVAOVBWFAI-NDEPHWFRSA-N 1 0 615.737 3.657 50 5 KHBARO O=C(Nc1cc2c(cc1NC(=O)c1ccc3c(c1)OCO3)[n+](=O)c1ccccc1n2O)c1ccc2c(c1)OCO2 ZINC000368131173 572155574 /nfs/dbraw/zinc/15/55/74/572155574.db2.gz XQDBBLHEMNQLGV-UHFFFAOYSA-O 1 0 539.480 3.908 50 5 KHBARO