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[nH]c2c(s1)[C@@H](c1cc([N+](=O)[O-])ccc1O)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2 ZINC000002689112 552157975 /nfs/dbraw/zinc/15/79/75/552157975.db2.gz ROPMVOJUVKXNRS-OFQRWUPVSA-N 0 1 534.369 3.609 50 5 KHBAMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 ZINC000002864348 552204894 /nfs/dbraw/zinc/20/48/94/552204894.db2.gz SMYPNJSIFGKCIL-UHFFFAOYSA-N 0 1 512.363 3.959 50 5 KHBAMN COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)O[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 ZINC000004647188 552470422 /nfs/dbraw/zinc/47/04/22/552470422.db2.gz VALAEWXYWPQAHW-INIZCTEOSA-N 0 1 543.554 3.905 50 5 KHBAMN COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)O[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 ZINC000004647189 552470363 /nfs/dbraw/zinc/47/03/63/552470363.db2.gz VALAEWXYWPQAHW-MRXNPFEDSA-N 0 1 543.554 3.905 50 5 KHBAMN CCOc1ccc2nc(SCC(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[nH]c2c1 ZINC000006278458 552575865 /nfs/dbraw/zinc/57/58/65/552575865.db2.gz PXITTXISENHYDE-UHFFFAOYSA-N 0 1 519.586 3.890 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1cccs1 ZINC000008399796 553002059 /nfs/dbraw/zinc/00/20/59/553002059.db2.gz ZAMSCVAOVBWFAI-PDUUCECCSA-N 0 1 615.737 3.657 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1cccs1 ZINC000008399798 553002082 /nfs/dbraw/zinc/00/20/82/553002082.db2.gz ZAMSCVAOVBWFAI-KJANZVAVSA-N 0 1 615.737 3.657 50 5 KHBAMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000008399973 553002964 /nfs/dbraw/zinc/00/29/64/553002964.db2.gz MDIDHAGRUYVXDO-RYOBIWAXSA-N 0 1 589.718 3.582 50 5 KHBAMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000008399976 553002867 /nfs/dbraw/zinc/00/28/67/553002867.db2.gz MDIDHAGRUYVXDO-IAOUMNOZSA-N 0 1 589.718 3.582 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccccc1 ZINC000008400011 553003124 /nfs/dbraw/zinc/00/31/24/553003124.db2.gz WHUHDDNONXURHW-STGXNMSHSA-N 0 1 609.708 3.596 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccccc1 ZINC000008400013 553003198 /nfs/dbraw/zinc/00/31/98/553003198.db2.gz WHUHDDNONXURHW-NJGZBDCRSA-N 0 1 609.708 3.596 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000008400016 553003135 /nfs/dbraw/zinc/00/31/35/553003135.db2.gz KBMCHLFCBITSKC-ZJOBTTRRSA-N 0 1 639.734 3.604 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000008400019 553003224 /nfs/dbraw/zinc/00/32/24/553003224.db2.gz KBMCHLFCBITSKC-ZEZCTPEWSA-N 0 1 639.734 3.604 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000008400023 553003188 /nfs/dbraw/zinc/00/31/88/553003188.db2.gz FMTKFMAJODCTMD-ZJOBTTRRSA-N 0 1 639.734 3.604 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000008400027 553003112 /nfs/dbraw/zinc/00/31/12/553003112.db2.gz FMTKFMAJODCTMD-ZEZCTPEWSA-N 0 1 639.734 3.604 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000008400031 553003206 /nfs/dbraw/zinc/00/32/06/553003206.db2.gz OXILHYNBRGRURN-WYQLEPPDSA-N 0 1 627.698 3.735 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000008400032 553003182 /nfs/dbraw/zinc/00/31/82/553003182.db2.gz OXILHYNBRGRURN-PVPFEYIBSA-N 0 1 627.698 3.735 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008400041 553003175 /nfs/dbraw/zinc/00/31/75/553003175.db2.gz AUTLOJLYIYBQDJ-IEIVDPGYSA-N 0 1 669.760 3.613 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000008400043 553003148 /nfs/dbraw/zinc/00/31/48/553003148.db2.gz AUTLOJLYIYBQDJ-LHMNITIUSA-N 0 1 669.760 3.613 50 5 KHBAMN Cc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)c(C)c1 ZINC000009129306 553213254 /nfs/dbraw/zinc/21/32/54/553213254.db2.gz CONUQGWPWRTELW-IRPSRAIASA-N 0 1 525.565 3.732 50 5 KHBAMN Cc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)c(C)c1 ZINC000009129308 553213265 /nfs/dbraw/zinc/21/32/65/553213265.db2.gz CONUQGWPWRTELW-VAVYLYDRSA-N 0 1 525.565 3.732 50 5 KHBAMN CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012526626 553384357 /nfs/dbraw/zinc/38/43/57/553384357.db2.gz ITUWNGFOUGBZAY-MDWZMJQESA-N 0 1 527.647 3.563 50 5 KHBAMN COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1OC ZINC000013145975 553454889 /nfs/dbraw/zinc/45/48/89/553454889.db2.gz MKNOBVARGQYENE-UHFFFAOYSA-N 0 1 515.544 3.694 50 5 KHBAMN COc1ccc(-n2c(CN3CCN(Cc4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1 ZINC000013574114 553474474 /nfs/dbraw/zinc/47/44/74/553474474.db2.gz GWQMSUVFDKOZEE-UHFFFAOYSA-N 0 1 515.570 3.629 50 5 KHBAMN O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 ZINC000014944809 553521954 /nfs/dbraw/zinc/52/19/54/553521954.db2.gz GIGRYAROVNOOBB-YWEHKCAJSA-N 0 1 511.538 3.951 50 5 KHBAMN O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 ZINC000014944811 553521885 /nfs/dbraw/zinc/52/18/85/553521885.db2.gz GIGRYAROVNOOBB-UFHPHHKVSA-N 0 1 511.538 3.951 50 5 KHBAMN CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@@H]2C1 ZINC000017028316 553586881 /nfs/dbraw/zinc/58/68/81/553586881.db2.gz ASLXUDMFQWJRRL-CVDCTZTESA-N 0 1 517.464 3.790 50 5 KHBAMN CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)sc2c1 ZINC000017576544 553597912 /nfs/dbraw/zinc/59/79/12/553597912.db2.gz UKTLZOJDASYTOW-UHFFFAOYSA-N 0 1 532.581 3.661 50 5 KHBAMN CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCc2ccc(OC)cc2)cc1 ZINC000020155027 553598979 /nfs/dbraw/zinc/59/89/79/553598979.db2.gz ZCWLTJSZPGNAMX-UHFFFAOYSA-N 0 1 506.515 3.761 50 5 KHBAMN COc1cc(OC)cc(-n2c(CN3CCN(Cc4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1 ZINC000020155101 553598862 /nfs/dbraw/zinc/59/88/62/553598862.db2.gz CODLWVNDSITVHG-UHFFFAOYSA-N 0 1 515.570 3.629 50 5 KHBAMN CCOC(=O)c1ccc(-n2c(CN3CCN(Cc4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 ZINC000020155105 553598953 /nfs/dbraw/zinc/59/89/53/553598953.db2.gz JZPDSHBESBZPSP-UHFFFAOYSA-N 0 1 527.581 3.788 50 5 KHBAMN COc1ccc(OC)c([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(F)c2)c1 ZINC000027527633 553830498 /nfs/dbraw/zinc/83/04/98/553830498.db2.gz YRPWNPMRBSVHKS-DHIUTWEWSA-N 0 1 505.458 3.812 50 5 KHBAMN COc1ccc(OC)c([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(F)c2)c1 ZINC000027527634 553830606 /nfs/dbraw/zinc/83/06/06/553830606.db2.gz YRPWNPMRBSVHKS-XZOQPEGZSA-N 0 1 505.458 3.812 50 5 KHBAMN COc1ccc(OC)c([C@@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(F)c2)c1 ZINC000027527635 553830636 /nfs/dbraw/zinc/83/06/36/553830636.db2.gz YRPWNPMRBSVHKS-PKTZIBPZSA-N 0 1 505.458 3.812 50 5 KHBAMN COc1ccc(OC)c([C@H]2C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(F)c2)c1 ZINC000027527636 553830718 /nfs/dbraw/zinc/83/07/18/553830718.db2.gz YRPWNPMRBSVHKS-GOTSBHOMSA-N 0 1 505.458 3.812 50 5 KHBAMN COc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(C)c2)cc1OC ZINC000027527691 553830528 /nfs/dbraw/zinc/83/05/28/553830528.db2.gz AZJMUZHUCMLITQ-DNQXCXABSA-N 0 1 501.495 3.982 50 5 KHBAMN COc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(C)c2)cc1OC ZINC000027527692 553830512 /nfs/dbraw/zinc/83/05/12/553830512.db2.gz AZJMUZHUCMLITQ-BJKOFHAPSA-N 0 1 501.495 3.982 50 5 KHBAMN COc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(C)c2)cc1OC ZINC000027527693 553830732 /nfs/dbraw/zinc/83/07/32/553830732.db2.gz AZJMUZHUCMLITQ-RPWUZVMVSA-N 0 1 501.495 3.982 50 5 KHBAMN COc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(C)c2)cc1OC ZINC000027527694 553830658 /nfs/dbraw/zinc/83/06/58/553830658.db2.gz AZJMUZHUCMLITQ-ZEQRLZLVSA-N 0 1 501.495 3.982 50 5 KHBAMN COc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(F)c2)cc1OC ZINC000027527706 553830590 /nfs/dbraw/zinc/83/05/90/553830590.db2.gz QIQDTFMKHVHCBG-DHIUTWEWSA-N 0 1 505.458 3.812 50 5 KHBAMN COc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(F)c2)cc1OC ZINC000027527707 553830665 /nfs/dbraw/zinc/83/06/65/553830665.db2.gz QIQDTFMKHVHCBG-XZOQPEGZSA-N 0 1 505.458 3.812 50 5 KHBAMN COc1ccc([C@@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(F)c2)cc1OC ZINC000027527708 553830626 /nfs/dbraw/zinc/83/06/26/553830626.db2.gz QIQDTFMKHVHCBG-PKTZIBPZSA-N 0 1 505.458 3.812 50 5 KHBAMN COc1ccc([C@H]2C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(F)c2)cc1OC ZINC000027527709 553830490 /nfs/dbraw/zinc/83/04/90/553830490.db2.gz QIQDTFMKHVHCBG-GOTSBHOMSA-N 0 1 505.458 3.812 50 5 KHBAMN O=C1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000029747475 553847549 /nfs/dbraw/zinc/84/75/49/553847549.db2.gz YGFCPMZQLHOZJN-LEWJYISDSA-N 0 1 536.840 3.638 50 5 KHBAMN O=C1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000029747477 553847539 /nfs/dbraw/zinc/84/75/39/553847539.db2.gz YGFCPMZQLHOZJN-NHCUHLMSSA-N 0 1 536.840 3.638 50 5 KHBAMN O=C1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000029747478 553847612 /nfs/dbraw/zinc/84/76/12/553847612.db2.gz YGFCPMZQLHOZJN-SFTDATJTSA-N 0 1 536.840 3.638 50 5 KHBAMN O=C1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000029747479 553847628 /nfs/dbraw/zinc/84/76/28/553847628.db2.gz YGFCPMZQLHOZJN-RTWAWAEBSA-N 0 1 536.840 3.638 50 5 KHBAMN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1N1CCN(Cc2ccccc2)CC1 ZINC000033354975 553932555 /nfs/dbraw/zinc/93/25/55/553932555.db2.gz OBMPLJBAUQJWCR-UHFFFAOYSA-N 0 1 535.670 3.569 50 5 KHBAMN CCN1CCN(c2c(CN(CCOC)C(=O)c3cccc([N+](=O)[O-])c3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831834 554017302 /nfs/dbraw/zinc/01/73/02/554017302.db2.gz WGDBSIUESQPWMV-UHFFFAOYSA-N 0 1 524.597 3.659 50 5 KHBAMN CCN1CCN(c2c(CN(CCOC)C(=O)c3ccc([N+](=O)[O-])cc3)c(C)nn2-c2ccccc2)CC1 ZINC000034831864 554017264 /nfs/dbraw/zinc/01/72/64/554017264.db2.gz OPMLEVFRSHMQRB-UHFFFAOYSA-N 0 1 506.607 3.520 50 5 KHBAMN CCN1CCN(c2c(CN(CCOC)C(=O)c3cccc([N+](=O)[O-])c3)c(C)nn2-c2ccccc2)CC1 ZINC000034831865 554017332 /nfs/dbraw/zinc/01/73/32/554017332.db2.gz KTCYTDQYRHVMKP-UHFFFAOYSA-N 0 1 506.607 3.520 50 5 KHBAMN COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034834526 554018884 /nfs/dbraw/zinc/01/88/84/554018884.db2.gz NDBVSZPMULYJBV-UHFFFAOYSA-N 0 1 524.597 3.659 50 5 KHBAMN COCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034834711 554019206 /nfs/dbraw/zinc/01/92/06/554019206.db2.gz HLXDDSXAXXOTKJ-UHFFFAOYSA-N 0 1 506.607 3.520 50 5 KHBAMN COCCCNC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1N1CCN(Cc2ccccc2)CC1 ZINC000035707318 554065296 /nfs/dbraw/zinc/06/52/96/554065296.db2.gz JDHPAZWXHNWBEX-UHFFFAOYSA-N 0 1 531.613 3.936 50 5 KHBAMN O=C(NCCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870333 554085341 /nfs/dbraw/zinc/08/53/41/554085341.db2.gz LPVKYMPPKQOGQX-AOYPEHQESA-N 0 1 506.006 3.865 50 5 KHBAMN O=C(NCCc1ccccn1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870334 554085466 /nfs/dbraw/zinc/08/54/66/554085466.db2.gz LPVKYMPPKQOGQX-AZGAKELHSA-N 0 1 506.006 3.865 50 5 KHBAMN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@H]23)cc1 ZINC000035870888 554085352 /nfs/dbraw/zinc/08/53/52/554085352.db2.gz NWAOIYCJJGXPMP-IXCJQBJRSA-N 0 1 500.599 3.825 50 5 KHBAMN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@H]23)cc1 ZINC000035870890 554085394 /nfs/dbraw/zinc/08/53/94/554085394.db2.gz NWAOIYCJJGXPMP-XTEPFMGCSA-N 0 1 500.599 3.825 50 5 KHBAMN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(F)cc4)C[C@H]23)cc1 ZINC000035871013 554085726 /nfs/dbraw/zinc/08/57/26/554085726.db2.gz MXGSPGQEINOUJY-IXCJQBJRSA-N 0 1 518.589 3.965 50 5 KHBAMN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(F)cc4)C[C@H]23)cc1 ZINC000035871015 554085866 /nfs/dbraw/zinc/08/58/66/554085866.db2.gz MXGSPGQEINOUJY-XTEPFMGCSA-N 0 1 518.589 3.965 50 5 KHBAMN CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000035877082 554087614 /nfs/dbraw/zinc/08/76/14/554087614.db2.gz LJKCQRABDHLOBX-UHFFFAOYSA-N 0 1 500.479 3.942 50 5 KHBAMN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@H]23)cc1OC ZINC000035894503 554091720 /nfs/dbraw/zinc/09/17/20/554091720.db2.gz ZVXGRGOLHUBLSY-XNMGPUDCSA-N 0 1 530.625 3.834 50 5 KHBAMN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@H]23)cc1OC ZINC000035894506 554091752 /nfs/dbraw/zinc/09/17/52/554091752.db2.gz ZVXGRGOLHUBLSY-AHKZPQOWSA-N 0 1 530.625 3.834 50 5 KHBAMN CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])CC2)n1 ZINC000040861018 554291696 /nfs/dbraw/zinc/29/16/96/554291696.db2.gz DGBKNTVAKIFYNU-UHFFFAOYSA-N 0 1 505.532 3.561 50 5 in-vitro KHBAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000057111288 554352748 /nfs/dbraw/zinc/35/27/48/554352748.db2.gz WDALTZNCUKCDTI-OMICENBGSA-N 0 1 508.534 3.918 50 5 KHBAMN COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1 ZINC000057222693 554352713 /nfs/dbraw/zinc/35/27/13/554352713.db2.gz IFUUXESOTNNKDK-UHFFFAOYSA-N 0 1 504.543 3.721 50 5 KHBAMN COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1 ZINC000057222791 554352623 /nfs/dbraw/zinc/35/26/23/554352623.db2.gz NUIZJPVAWYMOME-UHFFFAOYSA-N 0 1 504.543 3.965 50 5 KHBAMN O=C1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(Br)cc1 ZINC000059503768 554399860 /nfs/dbraw/zinc/39/98/60/554399860.db2.gz FVZYFHKALHYOSV-RTWAWAEBSA-N 0 1 536.294 3.839 50 5 KHBAMN O=C1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(Br)cc1 ZINC000059503769 554400216 /nfs/dbraw/zinc/40/02/16/554400216.db2.gz FVZYFHKALHYOSV-SFTDATJTSA-N 0 1 536.294 3.839 50 5 KHBAMN O=C1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(Br)cc1 ZINC000059503770 554400137 /nfs/dbraw/zinc/40/01/37/554400137.db2.gz FVZYFHKALHYOSV-NHCUHLMSSA-N 0 1 536.294 3.839 50 5 KHBAMN O=C1C(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(Br)cc1 ZINC000059503771 554400168 /nfs/dbraw/zinc/40/01/68/554400168.db2.gz FVZYFHKALHYOSV-LEWJYISDSA-N 0 1 536.294 3.839 50 5 KHBAMN COc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1Cl ZINC000059515211 554403072 /nfs/dbraw/zinc/40/30/72/554403072.db2.gz DLLLYFYQCCVRMJ-YADHBBJMSA-N 0 1 521.869 3.738 50 5 KHBAMN COc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1Cl ZINC000059515212 554403062 /nfs/dbraw/zinc/40/30/62/554403062.db2.gz DLLLYFYQCCVRMJ-VXKWHMMOSA-N 0 1 521.869 3.738 50 5 KHBAMN COc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1Cl ZINC000059515213 554403076 /nfs/dbraw/zinc/40/30/76/554403076.db2.gz DLLLYFYQCCVRMJ-FGZHOGPDSA-N 0 1 521.869 3.738 50 5 KHBAMN COc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1Cl ZINC000059515214 554403088 /nfs/dbraw/zinc/40/30/88/554403088.db2.gz DLLLYFYQCCVRMJ-FCHUYYIVSA-N 0 1 521.869 3.738 50 5 KHBAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000064019328 554510430 /nfs/dbraw/zinc/51/04/30/554510430.db2.gz WDALTZNCUKCDTI-WWUUYQERSA-N 0 1 508.534 3.918 50 5 KHBAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000064019330 554510401 /nfs/dbraw/zinc/51/04/01/554510401.db2.gz WDALTZNCUKCDTI-DZRFEFHFSA-N 0 1 508.534 3.918 50 5 KHBAMN COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 ZINC000097948255 553792210 /nfs/dbraw/zinc/79/22/10/553792210.db2.gz BKMJLMQLCLNORR-UHFFFAOYSA-N 0 1 559.623 3.793 50 5 KHBAMN CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1 ZINC000097956764 553841565 /nfs/dbraw/zinc/84/15/65/553841565.db2.gz WJAOEJLUKWIAFO-YADARESESA-N 0 1 527.921 3.561 50 5 KHBAMN CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1 ZINC000097956765 553841477 /nfs/dbraw/zinc/84/14/77/553841477.db2.gz WJAOEJLUKWIAFO-CYFREDJKSA-N 0 1 527.921 3.561 50 5 KHBAMN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1N1CCN(Cc2ccccc2)CC1 ZINC000097959886 553866798 /nfs/dbraw/zinc/86/67/98/553866798.db2.gz CMGLTDMJCQNIHO-UHFFFAOYSA-N 0 1 539.633 3.567 50 5 KHBAMN CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)CC1 ZINC000097994342 1066842552 /nfs/dbraw/zinc/84/25/52/1066842552.db2.gz ITUWNGFOUGBZAY-JYRVWZFOSA-N 0 1 527.647 3.563 50 5 KHBAMN COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](Cc5ccccc5Cl)C[C@@H]43)C2=O)cc1 ZINC000098007989 554065326 /nfs/dbraw/zinc/06/53/26/554065326.db2.gz QDMPLIBLICXHAK-VAVYLYDRSA-N 0 1 576.009 3.773 50 5 KHBAMN COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](Cc5ccccc5Cl)C[C@@H]43)C2=O)cc1 ZINC000098007989 554065323 /nfs/dbraw/zinc/06/53/23/554065323.db2.gz QDMPLIBLICXHAK-VAVYLYDRSA-N 0 1 576.009 3.773 50 5 KHBAMN COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](Cc5ccccc5Cl)C[C@@H]43)C2=O)cc1 ZINC000098007990 554065344 /nfs/dbraw/zinc/06/53/44/554065344.db2.gz QDMPLIBLICXHAK-IRPSRAIASA-N 0 1 576.009 3.773 50 5 KHBAMN COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](Cc5ccccc5Cl)C[C@@H]43)C2=O)cc1 ZINC000098007990 554065342 /nfs/dbraw/zinc/06/53/42/554065342.db2.gz QDMPLIBLICXHAK-IRPSRAIASA-N 0 1 576.009 3.773 50 5 KHBAMN COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5nc6ccccc6s5)C[C@@H]43)C2=O)cc1 ZINC000098008964 554068147 /nfs/dbraw/zinc/06/81/47/554068147.db2.gz ZXLRVMZOFLKKEY-FUFSCUOVSA-N 0 1 584.614 3.734 50 5 KHBAMN COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5nc6ccccc6s5)C[C@@H]43)C2=O)cc1 ZINC000098008965 554068170 /nfs/dbraw/zinc/06/81/70/554068170.db2.gz ZXLRVMZOFLKKEY-GIGWZHCTSA-N 0 1 584.614 3.734 50 5 KHBAMN O=C1N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2C12OCC(Br)([N+](=O)[O-])CO2 ZINC000098045130 554130852 /nfs/dbraw/zinc/13/08/52/554130852.db2.gz IQVHJMKEPKLJOL-UHFFFAOYSA-N 0 1 593.478 3.965 50 5 KHBAMN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCN(Cc5ccccc5)CC4)c3)CC2)cc1 ZINC000100134288 554226318 /nfs/dbraw/zinc/22/63/18/554226318.db2.gz QFVOPXHQYGQXRX-UHFFFAOYSA-N 0 1 535.670 3.736 50 5 KHBAMN O=C1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(Br)cc1 ZINC000100577798 554423647 /nfs/dbraw/zinc/42/36/47/554423647.db2.gz OFCIUDOJPLEYFK-LEWJYISDSA-N 0 1 536.294 3.839 50 5 KHBAMN O=C1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(Br)cc1 ZINC000100577801 554423634 /nfs/dbraw/zinc/42/36/34/554423634.db2.gz OFCIUDOJPLEYFK-SFTDATJTSA-N 0 1 536.294 3.839 50 5 KHBAMN O=C1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(Br)cc1 ZINC000100577804 554423549 /nfs/dbraw/zinc/42/35/49/554423549.db2.gz OFCIUDOJPLEYFK-NHCUHLMSSA-N 0 1 536.294 3.839 50 5 KHBAMN O=C1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(Br)cc1 ZINC000100577807 554423572 /nfs/dbraw/zinc/42/35/72/554423572.db2.gz OFCIUDOJPLEYFK-RTWAWAEBSA-N 0 1 536.294 3.839 50 5 KHBAMN COc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1Cl ZINC000100578148 554424499 /nfs/dbraw/zinc/42/44/99/554424499.db2.gz AZFMXUCBQPVHLE-YADHBBJMSA-N 0 1 521.869 3.738 50 5 KHBAMN COc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1Cl ZINC000100578152 554424414 /nfs/dbraw/zinc/42/44/14/554424414.db2.gz AZFMXUCBQPVHLE-VXKWHMMOSA-N 0 1 521.869 3.738 50 5 KHBAMN COc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1Cl ZINC000100578154 554424531 /nfs/dbraw/zinc/42/45/31/554424531.db2.gz AZFMXUCBQPVHLE-FGZHOGPDSA-N 0 1 521.869 3.738 50 5 KHBAMN COc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1Cl ZINC000100578158 554424526 /nfs/dbraw/zinc/42/45/26/554424526.db2.gz AZFMXUCBQPVHLE-FCHUYYIVSA-N 0 1 521.869 3.738 50 5 KHBAMN O=C(CCCCCn1c(=O)c2cc(N3CCOCC3)ccc2[nH]c1=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000102755806 555048290 /nfs/dbraw/zinc/04/82/90/555048290.db2.gz ILZSVGCJJPSSJC-UHFFFAOYSA-N 0 1 566.684 3.713 50 5 KHBAMN O=C(c1ccc(Cn2c(=O)c3cc(N4CCOCC4)ccc3[nH]c2=S)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000102756214 555048983 /nfs/dbraw/zinc/04/89/83/555048983.db2.gz FFGWYFGJHOBXSB-UHFFFAOYSA-N 0 1 586.674 3.815 50 5 KHBAMN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1c1ccc(Cl)cc1 ZINC000102789049 555068546 /nfs/dbraw/zinc/06/85/46/555068546.db2.gz VCHKYHFCQMGSFN-YIXXDRMTSA-N 0 1 531.956 3.769 50 5 KHBAMN O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1c1ccc(Cl)cc1 ZINC000102789052 555068477 /nfs/dbraw/zinc/06/84/77/555068477.db2.gz VCHKYHFCQMGSFN-KCWPFWIISA-N 0 1 531.956 3.769 50 5 KHBAMN COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ncc([N+](=O)[O-])s3)nc2c1 ZINC000102929513 555155293 /nfs/dbraw/zinc/15/52/93/555155293.db2.gz BPGHAXWUTLOIFB-UHFFFAOYSA-N 0 1 521.558 3.733 50 5 KHBAMN O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O)Nc1cccc(Br)c1 ZINC000102930987 555158207 /nfs/dbraw/zinc/15/82/07/555158207.db2.gz GLGXMMRLINEKMT-UHFFFAOYSA-N 0 1 550.343 3.659 50 5 KHBAMN O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1O)NCc1ccc(Cl)cc1 ZINC000102934109 555161366 /nfs/dbraw/zinc/16/13/66/555161366.db2.gz VOPVRIYKFMBZGW-UHFFFAOYSA-N 0 1 554.364 3.881 50 5 KHBAMN CCOC(=O)Cc1csc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)n1 ZINC000102937468 555165471 /nfs/dbraw/zinc/16/54/71/555165471.db2.gz KBPVBOJLLPADID-UHFFFAOYSA-N 0 1 524.964 3.863 50 5 KHBAMN COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)c1 ZINC000102938093 555166204 /nfs/dbraw/zinc/16/62/04/555166204.db2.gz XQGIKYHKVPYTLP-UHFFFAOYSA-N 0 1 547.929 3.875 50 5 KHBAMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000102975230 555185069 /nfs/dbraw/zinc/18/50/69/555185069.db2.gz XOWUJQPBNQGRJT-HNNXBMFYSA-N 0 1 527.511 3.617 50 5 KHBAMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000102975233 555185012 /nfs/dbraw/zinc/18/50/12/555185012.db2.gz XOWUJQPBNQGRJT-OAHLLOKOSA-N 0 1 527.511 3.617 50 5 KHBAMN COc1ccc(O)c(C(=O)c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(=O)n(-c3ccc([N+](=O)[O-])cc3)c2)c1 ZINC000102988299 555191562 /nfs/dbraw/zinc/19/15/62/555191562.db2.gz ZLPNYPHHORIKPK-UHFFFAOYSA-N 0 1 530.449 3.851 50 5 KHBAMN COc1ccc(O)c(C(=O)c2cc(C(=O)Nc3ccccc3[N+](=O)[O-])c(=O)n(-c3ccccc3[N+](=O)[O-])c2)c1 ZINC000102988307 555191610 /nfs/dbraw/zinc/19/16/10/555191610.db2.gz HULYHWOIAPTRFT-UHFFFAOYSA-N 0 1 530.449 3.851 50 5 KHBAMN CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000103000460 555200295 /nfs/dbraw/zinc/20/02/95/555200295.db2.gz LCEHUIHDGBYOLW-UHFFFAOYSA-N 0 1 532.600 3.678 50 5 KHBAMN O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000103000989 555200945 /nfs/dbraw/zinc/20/09/45/555200945.db2.gz IXYYCRVZKCXHSH-UHFFFAOYSA-N 0 1 556.578 3.719 50 5 KHBAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccc1N1CCOCC1 ZINC000103011826 555206492 /nfs/dbraw/zinc/20/64/92/555206492.db2.gz AOQWKGZPEZDUON-UHFFFAOYSA-N 0 1 526.571 3.802 50 5 KHBAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@H](C)NC(=O)c2ccc([N+](=O)[O-])o2)ccc1N1CCCCC1 ZINC000103012099 555207061 /nfs/dbraw/zinc/20/70/61/555207061.db2.gz XRWYRQCKDICQGM-KRWDZBQOSA-N 0 1 571.612 3.745 50 5 KHBAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@@H](C)NC(=O)c2ccc([N+](=O)[O-])o2)ccc1N1CCCCC1 ZINC000103012101 555207014 /nfs/dbraw/zinc/20/70/14/555207014.db2.gz XRWYRQCKDICQGM-QGZVFWFLSA-N 0 1 571.612 3.745 50 5 KHBAMN CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000103097626 555274800 /nfs/dbraw/zinc/27/48/00/555274800.db2.gz SDUSXWVBWPROGN-UHFFFAOYSA-N 0 1 539.566 3.704 50 5 KHBAMN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000103113481 555286570 /nfs/dbraw/zinc/28/65/70/555286570.db2.gz SVTMKJWEQJOYHT-UHFFFAOYSA-N 0 1 519.919 3.853 50 5 KHBAMN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(F)cc4)C[C@H]23)cc1OC ZINC000103115160 555287760 /nfs/dbraw/zinc/28/77/60/555287760.db2.gz HZSHVAXHIWMKJO-XNMGPUDCSA-N 0 1 548.615 3.973 50 5 KHBAMN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(F)cc4)C[C@H]23)cc1OC ZINC000103115162 555287750 /nfs/dbraw/zinc/28/77/50/555287750.db2.gz HZSHVAXHIWMKJO-AHKZPQOWSA-N 0 1 548.615 3.973 50 5 KHBAMN O=c1[nH]c2c(s1)[C@H](c1cc([N+](=O)[O-])ccc1O)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2 ZINC000103174126 555326756 /nfs/dbraw/zinc/32/67/56/555326756.db2.gz ROPMVOJUVKXNRS-IJEWVQPXSA-N 0 1 534.369 3.609 50 5 KHBAMN O=c1[nH]c2c(s1)[C@H](c1cc([N+](=O)[O-])ccc1O)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2 ZINC000103174129 555326752 /nfs/dbraw/zinc/32/67/52/555326752.db2.gz ROPMVOJUVKXNRS-IIAWOOMASA-N 0 1 534.369 3.609 50 5 KHBAMN CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000137069416 571450157 /nfs/dbraw/zinc/45/01/57/571450157.db2.gz VHEIJYKIGSGZIH-UHFFFAOYSA-N 0 1 532.600 3.678 50 5 KHBAMN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@@H]23)cc1 ZINC000169677312 571554865 /nfs/dbraw/zinc/55/48/65/571554865.db2.gz NWAOIYCJJGXPMP-IAPPQJPRSA-N 0 1 500.599 3.825 50 5 KHBAMN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@@H]23)cc1 ZINC000169677313 571554814 /nfs/dbraw/zinc/55/48/14/571554814.db2.gz NWAOIYCJJGXPMP-XCZPVHLTSA-N 0 1 500.599 3.825 50 5 KHBAMN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@@H]23)cc1OC ZINC000169677323 571554764 /nfs/dbraw/zinc/55/47/64/571554764.db2.gz ZVXGRGOLHUBLSY-VPUSJEBWSA-N 0 1 530.625 3.834 50 5 KHBAMN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@@H]23)cc1OC ZINC000169677324 571554820 /nfs/dbraw/zinc/55/48/20/571554820.db2.gz ZVXGRGOLHUBLSY-BDYUSTAISA-N 0 1 530.625 3.834 50 5 KHBAMN O=C(NCCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169679062 571556087 /nfs/dbraw/zinc/55/60/87/571556087.db2.gz LPVKYMPPKQOGQX-RSXGOPAZSA-N 0 1 506.006 3.865 50 5 KHBAMN O=C(NCCc1ccccn1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169679063 571556101 /nfs/dbraw/zinc/55/61/01/571556101.db2.gz LPVKYMPPKQOGQX-AHWVRZQESA-N 0 1 506.006 3.865 50 5 KHBAMN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(F)cc4)C[C@@H]23)cc1OC ZINC000169681850 571557754 /nfs/dbraw/zinc/55/77/54/571557754.db2.gz HZSHVAXHIWMKJO-VPUSJEBWSA-N 0 1 548.615 3.973 50 5 KHBAMN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(F)cc4)C[C@@H]23)cc1OC ZINC000169681851 571557674 /nfs/dbraw/zinc/55/76/74/571557674.db2.gz HZSHVAXHIWMKJO-BDYUSTAISA-N 0 1 548.615 3.973 50 5 KHBAMN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(F)cc4)C[C@@H]23)cc1 ZINC000169681852 571557662 /nfs/dbraw/zinc/55/76/62/571557662.db2.gz MXGSPGQEINOUJY-IAPPQJPRSA-N 0 1 518.589 3.965 50 5 KHBAMN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(F)cc4)C[C@@H]23)cc1 ZINC000169681853 571557747 /nfs/dbraw/zinc/55/77/47/571557747.db2.gz MXGSPGQEINOUJY-XCZPVHLTSA-N 0 1 518.589 3.965 50 5 KHBAMN O=c1[nH]c2c(s1)[C@@H](c1cc([N+](=O)[O-])ccc1O)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2 ZINC000169699212 571558856 /nfs/dbraw/zinc/55/88/56/571558856.db2.gz ROPMVOJUVKXNRS-SQWLQELKSA-N 0 1 534.369 3.609 50 5 KHBAMN Cc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5ccccc5)C[C@H]43)C2=O)c(C)c1 ZINC000229906402 572168359 /nfs/dbraw/zinc/16/83/59/572168359.db2.gz CONUQGWPWRTELW-SVEHJYQDSA-N 0 1 525.565 3.732 50 5 KHBAMN Cc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5ccccc5)C[C@H]43)C2=O)c(C)c1 ZINC000229906411 572168508 /nfs/dbraw/zinc/16/85/08/572168508.db2.gz CONUQGWPWRTELW-ABYGYWHVSA-N 0 1 525.565 3.732 50 5 KHBAMN O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@H]32)C(=O)N1c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000230020014 572178995 /nfs/dbraw/zinc/17/89/95/572178995.db2.gz XITGCIPGHFKDAW-TVHMHBBUSA-N 0 1 641.725 3.930 50 5 KHBAMN COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](Cc5ccccc5Cl)C[C@H]43)C2=O)cc1 ZINC000230045689 572181861 /nfs/dbraw/zinc/18/18/61/572181861.db2.gz QDMPLIBLICXHAK-SVEHJYQDSA-N 0 1 576.009 3.773 50 5 KHBAMN COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](Cc5ccccc5Cl)C[C@H]43)C2=O)cc1 ZINC000230045689 572181858 /nfs/dbraw/zinc/18/18/58/572181858.db2.gz QDMPLIBLICXHAK-SVEHJYQDSA-N 0 1 576.009 3.773 50 5 KHBAMN COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](Cc5ccccc5Cl)C[C@H]43)C2=O)cc1 ZINC000230045697 572181906 /nfs/dbraw/zinc/18/19/06/572181906.db2.gz QDMPLIBLICXHAK-ABYGYWHVSA-N 0 1 576.009 3.773 50 5 KHBAMN COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](Cc5ccccc5Cl)C[C@H]43)C2=O)cc1 ZINC000230045697 572181904 /nfs/dbraw/zinc/18/19/04/572181904.db2.gz QDMPLIBLICXHAK-ABYGYWHVSA-N 0 1 576.009 3.773 50 5 KHBAMN COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5nc6ccccc6s5)C[C@H]43)C2=O)cc1 ZINC000230058283 572181900 /nfs/dbraw/zinc/18/19/00/572181900.db2.gz ZXLRVMZOFLKKEY-OUTSHDOLSA-N 0 1 584.614 3.734 50 5 KHBAMN COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5nc6ccccc6s5)C[C@H]43)C2=O)cc1 ZINC000230058289 572181692 /nfs/dbraw/zinc/18/16/92/572181692.db2.gz ZXLRVMZOFLKKEY-PWUYWRBVSA-N 0 1 584.614 3.734 50 5 KHBAMN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@H]32)C(=O)N1c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000245238638 572212297 /nfs/dbraw/zinc/21/22/97/572212297.db2.gz XITGCIPGHFKDAW-DAENHEPBSA-N 0 1 641.725 3.930 50 5 KHBAMN CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@H]2C1 ZINC000245328682 572235260 /nfs/dbraw/zinc/23/52/60/572235260.db2.gz WJAOEJLUKWIAFO-NTKDMRAZSA-N 0 1 527.921 3.561 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000252666219 572272923 /nfs/dbraw/zinc/27/29/23/572272923.db2.gz AUTLOJLYIYBQDJ-JGCGQSQUSA-N 0 1 669.760 3.613 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000252666220 572272868 /nfs/dbraw/zinc/27/28/68/572272868.db2.gz AUTLOJLYIYBQDJ-YTTGMZPUSA-N 0 1 669.760 3.613 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000252668761 572274222 /nfs/dbraw/zinc/27/42/22/572274222.db2.gz FMTKFMAJODCTMD-HKBQPEDESA-N 0 1 639.734 3.604 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000252668762 572274195 /nfs/dbraw/zinc/27/41/95/572274195.db2.gz FMTKFMAJODCTMD-WJOKGBTCSA-N 0 1 639.734 3.604 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000252670279 572275784 /nfs/dbraw/zinc/27/57/84/572275784.db2.gz KBMCHLFCBITSKC-HKBQPEDESA-N 0 1 639.734 3.604 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000252670280 572275826 /nfs/dbraw/zinc/27/58/26/572275826.db2.gz KBMCHLFCBITSKC-WJOKGBTCSA-N 0 1 639.734 3.604 50 5 KHBAMN CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000252670945 572276470 /nfs/dbraw/zinc/27/64/70/572276470.db2.gz MDIDHAGRUYVXDO-MUUNZHRXSA-N 0 1 589.718 3.582 50 5 KHBAMN CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000252670946 572276510 /nfs/dbraw/zinc/27/65/10/572276510.db2.gz MDIDHAGRUYVXDO-NDEPHWFRSA-N 0 1 589.718 3.582 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000252672010 572277375 /nfs/dbraw/zinc/27/73/75/572277375.db2.gz OXILHYNBRGRURN-PMERELPUSA-N 0 1 627.698 3.735 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000252672011 572277373 /nfs/dbraw/zinc/27/73/73/572277373.db2.gz OXILHYNBRGRURN-SSEXGKCCSA-N 0 1 627.698 3.735 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccccc1 ZINC000252676189 572279881 /nfs/dbraw/zinc/27/98/81/572279881.db2.gz WHUHDDNONXURHW-PMERELPUSA-N 0 1 609.708 3.596 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccccc1 ZINC000252676190 572279817 /nfs/dbraw/zinc/27/98/17/572279817.db2.gz WHUHDDNONXURHW-SSEXGKCCSA-N 0 1 609.708 3.596 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1cccs1 ZINC000252677532 572280864 /nfs/dbraw/zinc/28/08/64/572280864.db2.gz ZAMSCVAOVBWFAI-MUUNZHRXSA-N 0 1 615.737 3.657 50 5 KHBAMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1cccs1 ZINC000252677533 572280880 /nfs/dbraw/zinc/28/08/80/572280880.db2.gz ZAMSCVAOVBWFAI-NDEPHWFRSA-N 0 1 615.737 3.657 50 5 KHBAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000253488056 572291158 /nfs/dbraw/zinc/29/11/58/572291158.db2.gz WDALTZNCUKCDTI-ALMNYQQGSA-N 0 1 508.534 3.918 50 5 KHBAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000253488057 572291155 /nfs/dbraw/zinc/29/11/55/572291155.db2.gz WDALTZNCUKCDTI-VZTBDOQQSA-N 0 1 508.534 3.918 50 5 KHBAMN