smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](CCNC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)C1CCCC1 ZINC000729542083 1060025711 /nfs/dbraw/zinc/02/57/11/1060025711.db2.gz UIEHAAYFMMUAGE-UHFFFAOYSA-N 1 0 462.528 2.705 20 10 JFCDRO COc1cc[nH+]c(N2CCN(C(=O)c3ccc4c(c3[N+](=O)[O-])C(=O)c3ccccc3C4=O)CC2)c1 ZINC000729659609 1060026331 /nfs/dbraw/zinc/02/63/31/1060026331.db2.gz WRRMEGWJDMINQM-UHFFFAOYSA-N 1 0 472.457 2.736 20 10 JFCDRO CCC[N@H+](C)C[C@@H]1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2ccc(N(C)C)cc2C)C1 ZINC001294469351 1062021985 /nfs/dbraw/zinc/02/19/85/1062021985.db2.gz XWFGGLDSYQGDHP-SIKLNZKXSA-N 1 0 453.635 2.820 20 10 JFCDRO C[C@H](NS(=O)(=O)c1cccs1)C(=O)N[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859222 1062562014 /nfs/dbraw/zinc/56/20/14/1062562014.db2.gz LPPHXFPREHTQTJ-XJKSGUPXSA-N 1 0 458.005 2.555 20 10 JFCDRO CC(C)C[C@H](Cn1c([C@H]2CCC(=O)N2)nnc1N(C)Cc1ccc(N2CCOCC2)cc1)[NH+](C)C ZINC001287331483 1062809188 /nfs/dbraw/zinc/80/91/88/1062809188.db2.gz PMCLBGKHDRLMRC-DHIUTWEWSA-N 1 0 483.661 2.679 20 10 JFCDRO O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)[C@H](C[C@@H]1COCCO1)C(F)(F)F ZINC001295119556 1062937599 /nfs/dbraw/zinc/93/75/99/1062937599.db2.gz UGMAKJSDIDHJLS-RTWAWAEBSA-N 1 0 455.521 2.819 20 10 JFCDRO C[C@@H]1C[NH+](C(C)(C)Cn2c(-c3cnccn3)nnc2N(C)Cc2ccccc2O)C[C@@H](C)O1 ZINC001291186865 1063292395 /nfs/dbraw/zinc/29/23/95/1063292395.db2.gz LBLFAUZOFCYOQY-QZTJIDSGSA-N 1 0 451.575 2.965 20 10 JFCDRO CC[NH+](CC)CC(=O)N1CCN(c2nnc([C@H]3CCCO3)n2Cc2ccc(N(C)C)cc2C)CC1 ZINC001295494703 1063530507 /nfs/dbraw/zinc/53/05/07/1063530507.db2.gz TXHUMXSZLWHTFY-HSZRJFAPSA-N 1 0 483.661 2.543 20 10 JFCDRO C[C@H]1CN(c2ccc(CNC(=O)CC[NH+]3CCN(c4ccccn4)CC3)cc2F)C[C@H](C)O1 ZINC001291756299 1064238070 /nfs/dbraw/zinc/23/80/70/1064238070.db2.gz OFSVTRMOZGYFSG-PMACEKPBSA-N 1 0 455.578 2.663 20 10 JFCDRO CC[C@@H](C)[N@H+](C)CCn1c([C@@H]2CCOC2)nnc1N(C)Cc1ccc(N2CCOCC2)cc1 ZINC001291774854 1064263466 /nfs/dbraw/zinc/26/34/66/1064263466.db2.gz RLKRPXHJVJNFGE-IFMALSPDSA-N 1 0 456.635 2.985 20 10 JFCDRO CC[C@H](C)[N@H+](C)CCn1c([C@H]2CCOC2)nnc1N(C)Cc1ccc(N2CCOCC2)cc1 ZINC001291774860 1064263647 /nfs/dbraw/zinc/26/36/47/1064263647.db2.gz RLKRPXHJVJNFGE-UNMCSNQZSA-N 1 0 456.635 2.985 20 10 JFCDRO COc1cc(N2CCN(C(=O)[C@H]3CCC[N@H+](Cc4cccnc4)C3)CC2)cc(OC)c1OC ZINC001296155538 1064267027 /nfs/dbraw/zinc/26/70/27/1064267027.db2.gz DSGTZSVZCNTSLB-FQEVSTJZSA-N 1 0 454.571 2.668 20 10 JFCDRO CCC(CC)NC(=O)c1nnc(N2CCCN(c3ccc(OC)cc3)CC2)n1C[C@H](C)[NH+](C)C ZINC001292104666 1064796939 /nfs/dbraw/zinc/79/69/39/1064796939.db2.gz FPNBKOYZKMDHTE-IBGZPJMESA-N 1 0 471.650 2.872 20 10 JFCDRO CCC(CC)NC(=O)c1nnc(N2CC[NH+](C3CCOCC3)CC2)n1Cc1ccc(N(C)C)cc1C ZINC001292124719 1064867082 /nfs/dbraw/zinc/86/70/82/1064867082.db2.gz HCSHRBHFAWYKAS-UHFFFAOYSA-N 1 0 497.688 2.920 20 10 JFCDRO CC[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(C(=O)NC4CCCC4)C3)cc2F)CC1 ZINC001293088226 1065737674 /nfs/dbraw/zinc/73/76/74/1065737674.db2.gz SPTKBXQMNOPTRP-HXUWFJFHSA-N 1 0 459.610 2.948 20 10 JFCDRO CCC[C@H]1CN(c2nnc([C@H]3CCOC3)n2Cc2ccc(N(C)C)c(F)c2)CC[N@@H+]1CCOC ZINC001294081043 1066549301 /nfs/dbraw/zinc/54/93/01/1066549301.db2.gz LTOISGZCHGYZNH-SFTDATJTSA-N 1 0 474.625 2.973 20 10 JFCDRO CCC[C@@H]1CN(c2nnc([C@@H]3CCOC3)n2Cc2ccc(N(C)C)c(F)c2)CC[N@@H+]1CCOC ZINC001294081041 1066549350 /nfs/dbraw/zinc/54/93/50/1066549350.db2.gz LTOISGZCHGYZNH-NHCUHLMSSA-N 1 0 474.625 2.973 20 10 JFCDRO CC[N@H+](CCNC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)C(C)C ZINC000726624925 1060013433 /nfs/dbraw/zinc/01/34/33/1060013433.db2.gz MGFCWTQXUNKUOI-UHFFFAOYSA-N 1 0 450.517 2.561 20 10 JFCDRO CC[NH+]1CCN(c2ccc(CNC(=O)CNC(=O)c3c(Cl)cccc3[N+](=O)[O-])cc2F)CC1 ZINC000731052297 1062744459 /nfs/dbraw/zinc/74/44/59/1062744459.db2.gz IWMMMUIKOWGTTK-UHFFFAOYSA-N 1 0 477.924 2.575 20 10 JFCDRO O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)[C@H](C[C@H]1COCCO1)C(F)(F)F ZINC001295119560 1062937556 /nfs/dbraw/zinc/93/75/56/1062937556.db2.gz UGMAKJSDIDHJLS-SFTDATJTSA-N 1 0 455.521 2.819 20 10 JFCDRO C[C@H]1C[NH+](C(C)(C)Cn2c(-c3cnccn3)nnc2N(C)Cc2ccccc2O)C[C@H](C)O1 ZINC001291186866 1063292850 /nfs/dbraw/zinc/29/28/50/1063292850.db2.gz LBLFAUZOFCYOQY-ROUUACIJSA-N 1 0 451.575 2.965 20 10 JFCDRO CCN(CC)c1ccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC[N@@H+](C(C)C)CC2)cc1 ZINC001295410569 1063405416 /nfs/dbraw/zinc/40/54/16/1063405416.db2.gz LJJKNIVAHUWOMN-HXUWFJFHSA-N 1 0 491.706 2.703 20 10 JFCDRO C[C@H]1C[NH+](CCCn2c(C(=O)Nc3ccccn3)nnc2N(C)Cc2ccccc2O)C[C@H](C)O1 ZINC001291287717 1063642374 /nfs/dbraw/zinc/64/23/74/1063642374.db2.gz GSHPAIWKLVHMHL-OALUTQOASA-N 1 0 479.585 2.767 20 10 JFCDRO CC[N@@H+]1CCN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CCNS(=O)(=O)CC)C[C@H]1C ZINC001296142086 1064248531 /nfs/dbraw/zinc/24/85/31/1064248531.db2.gz IRXYQUSNZYZSHS-HXUWFJFHSA-N 1 0 499.685 2.822 20 10 JFCDRO CC[N@@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)CC1=O ZINC001292381899 1065125626 /nfs/dbraw/zinc/12/56/26/1065125626.db2.gz KGUBKHLVTFLDGP-QPTUXGOLSA-N 1 0 456.631 2.593 20 10 JFCDRO CCc1nnc(N2CCN(c3ccc(OC)c(F)c3)CC2)n1CCC[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC001293105431 1065753001 /nfs/dbraw/zinc/75/30/01/1065753001.db2.gz URWOUOVNLKVSMS-RTBURBONSA-N 1 0 460.598 2.814 20 10 JFCDRO O=[N+]([O-])c1cccc(S(=O)(=O)NCC[NH2+]Cc2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 ZINC000725849143 1060009344 /nfs/dbraw/zinc/00/93/44/1060009344.db2.gz TVOPZTDFXXQQIA-UHFFFAOYSA-N 1 0 463.516 2.561 20 10 JFCDRO CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC001289599888 1061244339 /nfs/dbraw/zinc/24/43/39/1061244339.db2.gz LJWCJSJUHGTGPL-RPWUZVMVSA-N 1 0 453.562 2.839 20 10 JFCDRO CC(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC001289599891 1061244428 /nfs/dbraw/zinc/24/44/28/1061244428.db2.gz LJWCJSJUHGTGPL-ZEQRLZLVSA-N 1 0 453.562 2.839 20 10 JFCDRO CC(=O)NC[C@H]1CN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2C[C@@H](C)[NH+](C)C)CCO1 ZINC001286941428 1061590164 /nfs/dbraw/zinc/59/01/64/1061590164.db2.gz MTQMYWTYJSRRDG-XXBNENTESA-N 1 0 479.629 2.644 20 10 JFCDRO CCC[N@H+](C)C[C@@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(N(C)C)cc2C)C1 ZINC001294469352 1062021756 /nfs/dbraw/zinc/02/17/56/1062021756.db2.gz XWFGGLDSYQGDHP-UGKGYDQZSA-N 1 0 453.635 2.820 20 10 JFCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C[C@@H](c3nccn3C)C(F)(F)F)CC2)cc1 ZINC001290317021 1062040560 /nfs/dbraw/zinc/04/05/60/1062040560.db2.gz DIABBQFTBZXPLK-IBGZPJMESA-N 1 0 453.509 2.793 20 10 JFCDRO COc1ccc(N2CC[NH+](CCCNC(=O)c3cnc4cc(F)c(F)cc4c3O)CC2)cc1 ZINC001290319651 1062044577 /nfs/dbraw/zinc/04/45/77/1062044577.db2.gz XUGVATFFTFLRLU-UHFFFAOYSA-N 1 0 456.493 2.757 20 10 JFCDRO CC(C)C[C@H](Cn1c([C@@H]2CCC(=O)N2)nnc1N(C)Cc1ccc(N2CCOCC2)cc1)[NH+](C)C ZINC001287331491 1062809089 /nfs/dbraw/zinc/80/90/89/1062809089.db2.gz PMCLBGKHDRLMRC-PKTZIBPZSA-N 1 0 483.661 2.679 20 10 JFCDRO CC[C@@H](C)[N@H+](C)CCn1c([C@H]2CCOC2)nnc1N(C)Cc1ccc(N2CCOCC2)cc1 ZINC001291774856 1064263670 /nfs/dbraw/zinc/26/36/70/1064263670.db2.gz RLKRPXHJVJNFGE-IRLDBZIGSA-N 1 0 456.635 2.985 20 10 JFCDRO CC[N@@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)N(Cc2ccc(N(C)C)cc2)C[C@@H]2CCCO2)CC1=O ZINC001292381900 1065125719 /nfs/dbraw/zinc/12/57/19/1065125719.db2.gz KGUBKHLVTFLDGP-QTJGBDASSA-N 1 0 456.631 2.593 20 10 JFCDRO CCc1nnc(N2CCN(c3ccc(OC)c(F)c3)CC2)n1C[C@H]1C[N@H+](CC(C)C)CCO1 ZINC001293104968 1065752694 /nfs/dbraw/zinc/75/26/94/1065752694.db2.gz HCZZMCHPLNTKTD-HXUWFJFHSA-N 1 0 460.598 2.672 20 10 JFCDRO CCc1nnc(N2CC[N@H+](CCOC)[C@@H](CC)C2)n1Cc1ccc(N2CCC(CO)CC2)cc1 ZINC001293138732 1065789298 /nfs/dbraw/zinc/78/92/98/1065789298.db2.gz VKRBXIZDQLAUCO-QHCPKHFHSA-N 1 0 470.662 2.645 20 10 JFCDRO CCC[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(N(C)C)cc2C)CC[N@@H+]1CCOC ZINC001294082043 1066550066 /nfs/dbraw/zinc/55/00/66/1066550066.db2.gz JQGDFLBMZCLNPX-PKTZIBPZSA-N 1 0 483.661 2.589 20 10 JFCDRO COc1ccc(N2CC[NH+](CCCNC(=O)CCN3C(=O)CCc4ccccc43)CC2)cc1 ZINC001264273765 1059555428 /nfs/dbraw/zinc/55/54/28/1059555428.db2.gz QNXBLNKBOKEEAL-UHFFFAOYSA-N 1 0 450.583 2.693 20 10 JFCDRO CC[NH+]1CCN(c2ccc(CNC(=O)c3ccn(-c4ccc([N+](=O)[O-])cc4)n3)cc2F)CC1 ZINC001265011956 1059751167 /nfs/dbraw/zinc/75/11/67/1059751167.db2.gz ICHDIBFQQSDBBE-UHFFFAOYSA-N 1 0 452.490 2.992 20 10 JFCDRO CC[C@H](C)[N@H+](C)CCNC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000727175230 1060014856 /nfs/dbraw/zinc/01/48/56/1060014856.db2.gz PVJWHDVVWUVQAK-AWEZNQCLSA-N 1 0 450.517 2.561 20 10 JFCDRO Cc1nc2c(c(=O)[nH]n2C)c(C)c1CC(=O)N[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294858680 1062559889 /nfs/dbraw/zinc/55/98/89/1062559889.db2.gz DVXJVMMCPLHPDV-QGZVFWFLSA-N 1 0 457.962 2.973 20 10 JFCDRO C[C@](O)(CN1Cc2ccccc2C1=O)C(=O)N[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859192 1062562075 /nfs/dbraw/zinc/56/20/75/1062562075.db2.gz KWXMZXYYZQSVBU-DVECYGJZSA-N 1 0 457.958 2.533 20 10 JFCDRO O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N[C@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859741 1062563796 /nfs/dbraw/zinc/56/37/96/1062563796.db2.gz NMXBYUQAPVWYTF-KRWDZBQOSA-N 1 0 456.930 2.632 20 10 JFCDRO CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)NCc2ccc(N3CC[NH+](CC)CC3)c(F)c2)C1 ZINC000731194375 1062787581 /nfs/dbraw/zinc/78/75/81/1062787581.db2.gz QLQPSJWFGHIHIL-DEOSSOPVSA-N 1 0 481.572 2.782 20 10 JFCDRO O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)[C@@H](C[C@H]1COCCO1)C(F)(F)F ZINC001295119548 1062937533 /nfs/dbraw/zinc/93/75/33/1062937533.db2.gz UGMAKJSDIDHJLS-LEWJYISDSA-N 1 0 455.521 2.819 20 10 JFCDRO C[C@H](CNC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)[NH+]1CCC(C)CC1 ZINC000742823939 1063742503 /nfs/dbraw/zinc/74/25/03/1063742503.db2.gz ICTCHTXQARYAAZ-MRXNPFEDSA-N 1 0 476.555 2.951 20 10 JFCDRO CC[NH+]1CCC(CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)Cc2ccccc2O)CC1 ZINC001296024553 1064084394 /nfs/dbraw/zinc/08/43/94/1064084394.db2.gz BEEOAUASMFPGSD-FQEVSTJZSA-N 1 0 461.632 2.644 20 10 JFCDRO COCC[N@@H+]1CCCN(C(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)CC1 ZINC001292191227 1064982938 /nfs/dbraw/zinc/98/29/38/1064982938.db2.gz FZNBYPDHDXFYAH-SDXDJHTJSA-N 1 0 451.589 2.598 20 10 JFCDRO CCc1nnc(N2CCCN(c3ccc(OC)cc3)CC2)n1CCCC[N@@H+]1CCC[C@@H]1CO ZINC001293066596 1065718424 /nfs/dbraw/zinc/71/84/24/1065718424.db2.gz PUKUOJHMVYNKRU-JOCHJYFZSA-N 1 0 456.635 2.803 20 10 JFCDRO CCc1nnc(N2CCN(c3ccc(OC)c(F)c3)CC2)n1C[C@@H]1C[N@H+](CC(C)C)CCO1 ZINC001293104967 1065752635 /nfs/dbraw/zinc/75/26/35/1065752635.db2.gz HCZZMCHPLNTKTD-FQEVSTJZSA-N 1 0 460.598 2.672 20 10 JFCDRO CC[NH+]1CCN(c2ccc(CNC(=O)COc3ccc(N4CCCC4=O)cc3)cc2F)CC1 ZINC001265012176 1059750974 /nfs/dbraw/zinc/75/09/74/1059750974.db2.gz QIGIZHMIGOJBBC-UHFFFAOYSA-N 1 0 454.546 2.790 20 10 JFCDRO CC(C)[N@@H+]1CCCN(C(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CC1 ZINC000727861032 1060017381 /nfs/dbraw/zinc/01/73/81/1060017381.db2.gz NZXIGMNCFLGNPT-UHFFFAOYSA-N 1 0 462.528 2.658 20 10 JFCDRO CN(C)c1ccc([C@@H](CNC(=O)c2ccc(Br)cc2-n2cnnn2)[NH+](C)C)cc1 ZINC001289601662 1061247193 /nfs/dbraw/zinc/24/71/93/1061247193.db2.gz APYJVRNHMAEEOC-LJQANCHMSA-N 1 0 458.364 2.524 20 10 JFCDRO O=C(c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CC[C@H]([NH+]2CCCCC2)C1 ZINC000730842692 1062370614 /nfs/dbraw/zinc/37/06/14/1062370614.db2.gz HADFUGMDDIYAMH-SFHVURJKSA-N 1 0 474.539 2.802 20 10 JFCDRO C[C@@](O)(CN1Cc2ccccc2C1=O)C(=O)N[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859193 1062561876 /nfs/dbraw/zinc/56/18/76/1062561876.db2.gz KWXMZXYYZQSVBU-NTKDMRAZSA-N 1 0 457.958 2.533 20 10 JFCDRO O=C(N[C@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1)c1ccc(N2NC(=O)CCC2=O)cc1 ZINC001294859430 1062562689 /nfs/dbraw/zinc/56/26/89/1062562689.db2.gz LTIUAUBCBUYIHW-SFHVURJKSA-N 1 0 456.930 2.598 20 10 JFCDRO CC(C)(C)OC(=O)N1CCO[C@H](C(=O)N[C@@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)C1 ZINC001294859623 1062563691 /nfs/dbraw/zinc/56/36/91/1062563691.db2.gz NCMKUPKGUJPGOH-MJGOQNOKSA-N 1 0 453.967 2.762 20 10 JFCDRO CC(C)(C)OC(=O)N1CCO[C@H](C(=O)N[C@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)C1 ZINC001294859622 1062563936 /nfs/dbraw/zinc/56/39/36/1062563936.db2.gz NCMKUPKGUJPGOH-HKUYNNGSSA-N 1 0 453.967 2.762 20 10 JFCDRO CC(C)Cc1nnc(N2CCN(C(=O)[C@@H]3CCC[N@@H+]3C)CC2)n1CCCSc1nccs1 ZINC001287462303 1062901833 /nfs/dbraw/zinc/90/18/33/1062901833.db2.gz MUAQDGQUKCBVFF-SFHVURJKSA-N 1 0 477.704 2.858 20 10 JFCDRO CC[NH+](CC)CC(=O)N1CCN(c2nnc(-c3ccc[nH]3)n2Cc2ccc(N(C)C)cc2C)CC1 ZINC001295483473 1063507719 /nfs/dbraw/zinc/50/77/19/1063507719.db2.gz FSVLJRZHGPFCAI-UHFFFAOYSA-N 1 0 478.645 2.686 20 10 JFCDRO CC[NH+](CC)C[C@@H]1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2ccc(N(C)C)c(F)c2)C1 ZINC001295517557 1063553410 /nfs/dbraw/zinc/55/34/10/1063553410.db2.gz OOFJCCONZHLMRG-AZUAARDMSA-N 1 0 457.598 2.651 20 10 JFCDRO CC[NH+](CC)[C@H](C)Cn1c([C@@H]2CCOC2)nnc1N(C)Cc1ccc(N2CCOCC2)cc1 ZINC001295566171 1063599332 /nfs/dbraw/zinc/59/93/32/1063599332.db2.gz REQNPVZWZDOMBN-IFMALSPDSA-N 1 0 456.635 2.985 20 10 JFCDRO CC[NH+]1CCC(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)Cc2ccccc2O)CC1 ZINC001296024554 1064084373 /nfs/dbraw/zinc/08/43/73/1064084373.db2.gz BEEOAUASMFPGSD-HXUWFJFHSA-N 1 0 461.632 2.644 20 10 JFCDRO CCN1CC[NH+](C[C@H](C)Cn2c(Cc3cccnc3)nnc2N(C)Cc2ccccc2O)CC1 ZINC001296193761 1064352415 /nfs/dbraw/zinc/35/24/15/1064352415.db2.gz QBJUEIVROFBZOU-NRFANRHFSA-N 1 0 463.630 2.880 20 10 JFCDRO CCN1CC[NH+](C[C@@H](C)Cn2c(Cc3cccnc3)nnc2N(C)Cc2ccccc2O)CC1 ZINC001296193762 1064352691 /nfs/dbraw/zinc/35/26/91/1064352691.db2.gz QBJUEIVROFBZOU-OAQYLSRUSA-N 1 0 463.630 2.880 20 10 JFCDRO CCC(CC)NC(=O)c1nnc(N2CCCN(c3ccc(OC)cc3)CC2)n1C[C@@H](C)[NH+](C)C ZINC001292104667 1064796978 /nfs/dbraw/zinc/79/69/78/1064796978.db2.gz FPNBKOYZKMDHTE-LJQANCHMSA-N 1 0 471.650 2.872 20 10 JFCDRO COc1ccc(N2CCN(C(=O)/C=C\C(=O)NC[C@@H](c3ccc(C)cc3)[NH+](C)C)CC2)cc1 ZINC001292260881 1065040187 /nfs/dbraw/zinc/04/01/87/1065040187.db2.gz GLKITAXEOJNRPK-XWDDPXMASA-N 1 0 450.583 2.628 20 10 JFCDRO COc1ccc(N2CCN(C(=O)/C=C/C(=O)NC[C@@H](c3ccc(C)cc3)[NH+](C)C)CC2)cc1 ZINC001292260882 1065040227 /nfs/dbraw/zinc/04/02/27/1065040227.db2.gz GLKITAXEOJNRPK-XXFRDUSWSA-N 1 0 450.583 2.628 20 10 JFCDRO CCc1nnc(N2CCN(c3ccc(OC)c(F)c3)CC2)n1CCC[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC001293105429 1065753115 /nfs/dbraw/zinc/75/31/15/1065753115.db2.gz URWOUOVNLKVSMS-KDURUIRLSA-N 1 0 460.598 2.814 20 10 JFCDRO CCc1nnc(N2CC[N@H+](CCOC)[C@H](CC)C2)n1Cc1ccc(N2CCC(CO)CC2)cc1 ZINC001293138731 1065788904 /nfs/dbraw/zinc/78/89/04/1065788904.db2.gz VKRBXIZDQLAUCO-HSZRJFAPSA-N 1 0 470.662 2.645 20 10 JFCDRO CCC[C@@H]1CN(c2nnc(CC)n2Cc2ccc(N3CCOCC3)c(F)c2)CC[N@@H+]1CCOC ZINC001294086547 1066557690 /nfs/dbraw/zinc/55/76/90/1066557690.db2.gz MRAXXTOEGLEPIV-OAQYLSRUSA-N 1 0 474.625 2.802 20 10 JFCDRO O=C(CC[NH2+]Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1 ZINC000725850001 1060009393 /nfs/dbraw/zinc/00/93/93/1060009393.db2.gz BUYLZVQGRQHYLE-UHFFFAOYSA-N 1 0 452.559 2.809 20 10 JFCDRO C[C@@](O)(CN1Cc2ccccc2C1=O)C(=O)N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859194 1062561806 /nfs/dbraw/zinc/56/18/06/1062561806.db2.gz KWXMZXYYZQSVBU-YADARESESA-N 1 0 457.958 2.533 20 10 JFCDRO O=C(N[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1)c1ccc(N2NC(=O)CCC2=O)cc1 ZINC001294859429 1062562748 /nfs/dbraw/zinc/56/27/48/1062562748.db2.gz LTIUAUBCBUYIHW-GOSISDBHSA-N 1 0 456.930 2.598 20 10 JFCDRO O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)[C@@H](C[C@@H]1COCCO1)C(F)(F)F ZINC001295119552 1062937479 /nfs/dbraw/zinc/93/74/79/1062937479.db2.gz UGMAKJSDIDHJLS-NHCUHLMSSA-N 1 0 455.521 2.819 20 10 JFCDRO CCN(CC)c1ccc(Cn2c(C)nnc2N2C[C@@H](C)[C@@H]([N@@H+]3CCCN(C(C)=O)CC3)C2)cc1 ZINC001295411560 1063409089 /nfs/dbraw/zinc/40/90/89/1063409089.db2.gz VCCWHXMGHWJEGW-NLFFAJNJSA-N 1 0 467.662 2.860 20 10 JFCDRO CC[NH+](CC)[C@H](C)Cn1c([C@H]2CCOC2)nnc1N(C)Cc1ccc(N2CCOCC2)cc1 ZINC001295566172 1063599404 /nfs/dbraw/zinc/59/94/04/1063599404.db2.gz REQNPVZWZDOMBN-IRLDBZIGSA-N 1 0 456.635 2.985 20 10 JFCDRO CC[NH+](CC)[C@H](C)Cn1c([C@H]2CCOC2)nnc1N1CCN(c2ccc(OC)c(F)c2)CC1 ZINC001295565849 1063599455 /nfs/dbraw/zinc/59/94/55/1063599455.db2.gz OKPSLCAOYNYQKS-MOPGFXCFSA-N 1 0 460.598 2.987 20 10 JFCDRO CC[NH+]1CCN([C@H](C)Cn2c(CC(C)C)nnc2N(C)Cc2ccc(N3CCOCC3)cc2)CC1 ZINC001296129987 1064223223 /nfs/dbraw/zinc/22/32/23/1064223223.db2.gz ABWSCPFPRBIVGU-HSZRJFAPSA-N 1 0 483.705 2.976 20 10 JFCDRO C[NH+]1CCC(CCNC(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CC1 ZINC000726799021 1060014403 /nfs/dbraw/zinc/01/44/03/1060014403.db2.gz RGKICJQYTRWDQF-UHFFFAOYSA-N 1 0 462.528 2.563 20 10 JFCDRO Cc1cc(C=O)c(C)n1-c1cc(C(=O)N(CCC[NH+](C)C)[C@H]2CCS(=O)(=O)C2)ccc1C ZINC001294414352 1061979736 /nfs/dbraw/zinc/97/97/36/1061979736.db2.gz KGFJHZUYDUWEOA-QFIPXVFZSA-N 1 0 459.612 2.796 20 10 JFCDRO O=C(CCNC(=O)c1[nH]nc2ccccc21)N[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859169 1062561182 /nfs/dbraw/zinc/56/11/82/1062561182.db2.gz KFUGOILJXAFPIK-QGZVFWFLSA-N 1 0 455.946 2.823 20 10 JFCDRO CCN(CC)c1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC[N@@H+](C(C)C)CC2)cc1 ZINC001295410568 1063405241 /nfs/dbraw/zinc/40/52/41/1063405241.db2.gz LJJKNIVAHUWOMN-FQEVSTJZSA-N 1 0 491.706 2.703 20 10 JFCDRO CC[NH+](CC)CC(=O)N1CCN(c2nnc([C@H]3CCCCO3)n2Cc2ccc(N(C)C)cc2C)CC1 ZINC001295484614 1063511742 /nfs/dbraw/zinc/51/17/42/1063511742.db2.gz PKOKQZRFCMMODC-XMMPIXPASA-N 1 0 497.688 2.933 20 10 JFCDRO CC[NH+](CC)[C@H](C)Cn1c([C@@H]2CCOC2)nnc1N1CCN(c2ccc(OC)c(F)c2)CC1 ZINC001295565851 1063599370 /nfs/dbraw/zinc/59/93/70/1063599370.db2.gz OKPSLCAOYNYQKS-RTBURBONSA-N 1 0 460.598 2.987 20 10 JFCDRO CCc1nnc(N(C)Cc2ccc(N3CCOCC3)cc2)n1CCC[N@@H+]1CCCO[C@H](C)C1 ZINC001292832405 1065569762 /nfs/dbraw/zinc/56/97/62/1065569762.db2.gz BIXWZBXQXKSSJN-OAQYLSRUSA-N 1 0 456.635 2.814 20 10 JFCDRO CCC[C@@H]1CN(c2nnc([C@H]3CCOC3)n2Cc2ccc(N(C)C)c(F)c2)CC[N@@H+]1CCOC ZINC001294081040 1066549008 /nfs/dbraw/zinc/54/90/08/1066549008.db2.gz LTOISGZCHGYZNH-LEWJYISDSA-N 1 0 474.625 2.973 20 10 JFCDRO CCC[C@H]1CN(c2nnc([C@@H]3CCOC3)n2Cc2ccc(N(C)C)c(F)c2)CC[N@@H+]1CCOC ZINC001294081042 1066549134 /nfs/dbraw/zinc/54/91/34/1066549134.db2.gz LTOISGZCHGYZNH-RTWAWAEBSA-N 1 0 474.625 2.973 20 10 JFCDRO CCC[C@H]1CN(c2nnc(CC)n2Cc2ccc(N3CCOCC3)c(F)c2)CC[N@@H+]1CCOC ZINC001294086546 1066557770 /nfs/dbraw/zinc/55/77/70/1066557770.db2.gz MRAXXTOEGLEPIV-NRFANRHFSA-N 1 0 474.625 2.802 20 10 JFCDRO CC(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC001289599885 1061244237 /nfs/dbraw/zinc/24/42/37/1061244237.db2.gz LJWCJSJUHGTGPL-BJKOFHAPSA-N 1 0 453.562 2.839 20 10 JFCDRO CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC001289599886 1061244373 /nfs/dbraw/zinc/24/43/73/1061244373.db2.gz LJWCJSJUHGTGPL-DNQXCXABSA-N 1 0 453.562 2.839 20 10 JFCDRO CC(=O)NC[C@@H]1CN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2C[C@H](C)[NH+](C)C)CCO1 ZINC001286941427 1061590141 /nfs/dbraw/zinc/59/01/41/1061590141.db2.gz MTQMYWTYJSRRDG-WMZHIEFXSA-N 1 0 479.629 2.644 20 10 JFCDRO Cc1ccc(C(=O)NCCC(=O)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)c(O)c1 ZINC001295120334 1062938094 /nfs/dbraw/zinc/93/80/94/1062938094.db2.gz YDNVDLQUCQVCSZ-UHFFFAOYSA-N 1 0 450.583 2.669 20 10 JFCDRO C[C@@H]1C[N@@H+](CCCn2c(C(=O)Nc3ccccn3)nnc2N(C)Cc2ccccc2O)C[C@H](C)O1 ZINC001291287716 1063642345 /nfs/dbraw/zinc/64/23/45/1063642345.db2.gz GSHPAIWKLVHMHL-KDURUIRLSA-N 1 0 479.585 2.767 20 10 JFCDRO CC[N@H+](CCn1c(C(=O)NC(C)C)nnc1N1CCN(c2ccc(OC)c(F)c2)CC1)C(C)C ZINC001295822155 1063828417 /nfs/dbraw/zinc/82/84/17/1063828417.db2.gz WXPZQUVQSFBFPC-UHFFFAOYSA-N 1 0 475.613 2.621 20 10 JFCDRO CC[N@@H+]1CCC[C@@H]1CN1C[C@H](C(=O)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)CC1=O ZINC001292381897 1065125657 /nfs/dbraw/zinc/12/56/57/1065125657.db2.gz KGUBKHLVTFLDGP-GMKZXUHWSA-N 1 0 456.631 2.593 20 10 JFCDRO NC(=O)C1CCN(c2cccc(NC(=O)c3ccc(C[NH+]4CCC(CO)CC4)cc3)c2)CC1 ZINC001293755460 1066233177 /nfs/dbraw/zinc/23/31/77/1066233177.db2.gz KSAMBBQBZVYROV-UHFFFAOYSA-N 1 0 450.583 2.845 20 10 JFCDRO COc1ccc(N2CC[NH+](CCCNC(=O)c3cc([N+](=O)[O-])c(N(C)C)cc3F)CC2)cc1 ZINC001264273449 1059555281 /nfs/dbraw/zinc/55/52/81/1059555281.db2.gz COOBDUFMRBHRQW-UHFFFAOYSA-N 1 0 459.522 2.751 20 10 JFCDRO CC[C@@H](C)[N@H+](C)CCNC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000727175232 1060015199 /nfs/dbraw/zinc/01/51/99/1060015199.db2.gz PVJWHDVVWUVQAK-CQSZACIVSA-N 1 0 450.517 2.561 20 10 JFCDRO Cc1cc(C=O)c(C)n1-c1cc(C(=O)N(CCC[NH+](C)C)[C@@H]2CCS(=O)(=O)C2)ccc1C ZINC001294414351 1061979840 /nfs/dbraw/zinc/97/98/40/1061979840.db2.gz KGFJHZUYDUWEOA-JOCHJYFZSA-N 1 0 459.612 2.796 20 10 JFCDRO Cc1cc(NC(=O)CSCC(=O)N[C@@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)no1 ZINC001294859180 1062561522 /nfs/dbraw/zinc/56/15/22/1062561522.db2.gz KOLNIGHAOKVNDH-MRXNPFEDSA-N 1 0 452.964 2.795 20 10 JFCDRO CC(C)C[C@@H](Cn1c([C@H]2CCC(=O)N2)nnc1N(C)Cc1ccc(N2CCOCC2)cc1)[NH+](C)C ZINC001287331494 1062809213 /nfs/dbraw/zinc/80/92/13/1062809213.db2.gz PMCLBGKHDRLMRC-XZOQPEGZSA-N 1 0 483.661 2.679 20 10 JFCDRO CC(C)Cc1nnc(N2CCN(C(=O)[C@H]3CCC[N@@H+]3C)CC2)n1CCCSc1nccs1 ZINC001287462302 1062901884 /nfs/dbraw/zinc/90/18/84/1062901884.db2.gz MUAQDGQUKCBVFF-GOSISDBHSA-N 1 0 477.704 2.858 20 10 JFCDRO CC[NH+](CC)C[C@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(N(C)C)c(F)c2)C1 ZINC001295517559 1063554040 /nfs/dbraw/zinc/55/40/40/1063554040.db2.gz OOFJCCONZHLMRG-QUCCMNQESA-N 1 0 457.598 2.651 20 10 JFCDRO Cc1cc(CC(=O)Nc2cnn(CC(=O)NCC[NH+](C)C)c2)c(C)n1-c1ccc(Cl)cc1 ZINC001293631725 1066146148 /nfs/dbraw/zinc/14/61/48/1066146148.db2.gz BELGBNDBUKTQOJ-UHFFFAOYSA-N 1 0 456.978 2.803 20 10 JFCDRO CCC[C@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2Cc2ccc(N(C)C)cc2C)CC[N@@H+]1CCOC ZINC001294082044 1066550357 /nfs/dbraw/zinc/55/03/57/1066550357.db2.gz JQGDFLBMZCLNPX-XZOQPEGZSA-N 1 0 483.661 2.589 20 10 JFCDRO CC(=O)NC[C@@H]1CN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2C[C@@H](C)[NH+](C)C)CCO1 ZINC001286941425 1061590071 /nfs/dbraw/zinc/59/00/71/1061590071.db2.gz MTQMYWTYJSRRDG-AUSIDOKSSA-N 1 0 479.629 2.644 20 10 JFCDRO CC(=O)NC[C@H]1CN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2C[C@H](C)[NH+](C)C)CCO1 ZINC001286941426 1061590094 /nfs/dbraw/zinc/59/00/94/1061590094.db2.gz MTQMYWTYJSRRDG-CVDCTZTESA-N 1 0 479.629 2.644 20 10 JFCDRO Cc1nc2c(c(=O)[nH]n2C)c(C)c1CC(=O)N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294858679 1062559822 /nfs/dbraw/zinc/55/98/22/1062559822.db2.gz DVXJVMMCPLHPDV-KRWDZBQOSA-N 1 0 457.962 2.973 20 10 JFCDRO C[C@H](NS(=O)(=O)c1cccs1)C(=O)N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859219 1062561731 /nfs/dbraw/zinc/56/17/31/1062561731.db2.gz LPPHXFPREHTQTJ-BBRMVZONSA-N 1 0 458.005 2.555 20 10 JFCDRO CC(C)Cc1nnc(N(C)Cc2ccc(N3CCOCC3)cc2)n1C[C@@H](C)C[NH+]1CCOCC1 ZINC001287364311 1062830196 /nfs/dbraw/zinc/83/01/96/1062830196.db2.gz XDQXJHFVMYOVMV-QFIPXVFZSA-N 1 0 470.662 2.918 20 10 JFCDRO CC(C)Cc1nnc(N(C)Cc2ccc(N3CCOCC3)cc2)n1C[C@H](C)C[NH+]1CCOCC1 ZINC001287364310 1062830374 /nfs/dbraw/zinc/83/03/74/1062830374.db2.gz XDQXJHFVMYOVMV-JOCHJYFZSA-N 1 0 470.662 2.918 20 10 JFCDRO CCN(CC)c1ccc(Cn2c(C)nnc2N2C[C@H]([N@@H+]3CCCN(C(C)=O)CC3)[C@@H](C)C2)cc1 ZINC001295411558 1063407763 /nfs/dbraw/zinc/40/77/63/1063407763.db2.gz VCCWHXMGHWJEGW-CPJSRVTESA-N 1 0 467.662 2.860 20 10 JFCDRO C[C@@H](CNC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)[NH+]1CCC(C)CC1 ZINC000742823938 1063742388 /nfs/dbraw/zinc/74/23/88/1063742388.db2.gz ICTCHTXQARYAAZ-INIZCTEOSA-N 1 0 476.555 2.951 20 10 JFCDRO CC[C@H](C)[N@H+](C)CCn1c([C@@H]2CCOC2)nnc1N(C)Cc1ccc(N2CCOCC2)cc1 ZINC001291774858 1064263691 /nfs/dbraw/zinc/26/36/91/1064263691.db2.gz RLKRPXHJVJNFGE-RBBKRZOGSA-N 1 0 456.635 2.985 20 10 JFCDRO CC[NH+]1CCN(CCCn2c(C(C)C)nnc2N(C)Cc2ccc(N3CCOCC3)cc2)CC1 ZINC001296204382 1064385583 /nfs/dbraw/zinc/38/55/83/1064385583.db2.gz VAJSJYADZITDOW-UHFFFAOYSA-N 1 0 469.678 2.902 20 10 JFCDRO CCS(=O)(=O)NCc1ccc(C(=O)Nc2cccc(N3CC[NH+](CC4CC4)CC3)c2)cc1 ZINC001292044740 1064710281 /nfs/dbraw/zinc/71/02/81/1064710281.db2.gz LTBKZXJRGWZCDZ-UHFFFAOYSA-N 1 0 456.612 2.910 20 10 JFCDRO CCC(CC)NC(=O)c1nnc(N2CC[NH+](C(C)C)CC2)n1Cc1ccc(N2CCOCC2)cc1 ZINC001292115520 1064833127 /nfs/dbraw/zinc/83/31/27/1064833127.db2.gz MDQQZGIGWJWLOS-UHFFFAOYSA-N 1 0 483.661 2.612 20 10 JFCDRO CCc1nnc(N2CCCN(c3ccc(OC)cc3)CC2)n1CCCC[N@@H+]1CCC[C@H]1CO ZINC001293066599 1065718528 /nfs/dbraw/zinc/71/85/28/1065718528.db2.gz PUKUOJHMVYNKRU-QFIPXVFZSA-N 1 0 456.635 2.803 20 10 JFCDRO CCC[C@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(N(C)C)cc2C)CC[N@@H+]1CCOC ZINC001294082041 1066550367 /nfs/dbraw/zinc/55/03/67/1066550367.db2.gz JQGDFLBMZCLNPX-GOTSBHOMSA-N 1 0 483.661 2.589 20 10 JFCDRO O=[N+]([O-])c1ccc(S(=O)(=O)NCC[NH2+]Cc2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 ZINC000725848771 1060009535 /nfs/dbraw/zinc/00/95/35/1060009535.db2.gz HNIZCAMLVHQDCD-UHFFFAOYSA-N 1 0 463.516 2.561 20 10 JFCDRO NC(=O)C1CCN(c2ncccc2C[NH2+]Cc2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1 ZINC000729680143 1060026423 /nfs/dbraw/zinc/02/64/23/1060026423.db2.gz YWIBEBCACVLAOS-UHFFFAOYSA-N 1 0 452.559 2.972 20 10 JFCDRO COc1c(Br)c([N+](=O)[O-])c(N2CCN(C[C@@H]3CCCC[N@@H+]3C)CC2)cc1[N+](=O)[O-] ZINC000730569192 1061262774 /nfs/dbraw/zinc/26/27/74/1061262774.db2.gz JFFNZOCXWUANKG-ZDUSSCGKSA-N 1 0 472.340 2.880 20 10 JFCDRO O=C(CCNC(=O)c1[nH]nc2ccccc21)N[C@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859168 1062561065 /nfs/dbraw/zinc/56/10/65/1062561065.db2.gz KFUGOILJXAFPIK-KRWDZBQOSA-N 1 0 455.946 2.823 20 10 JFCDRO C[C@](O)(CN1Cc2ccccc2C1=O)C(=O)N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859191 1062561946 /nfs/dbraw/zinc/56/19/46/1062561946.db2.gz KWXMZXYYZQSVBU-CYFREDJKSA-N 1 0 457.958 2.533 20 10 JFCDRO C[C@@H]1C[N@H+](C(C)(C)Cn2c(-c3cnccn3)nnc2N(C)Cc2ccccc2O)C[C@H](C)O1 ZINC001291186864 1063292518 /nfs/dbraw/zinc/29/25/18/1063292518.db2.gz LBLFAUZOFCYOQY-HDICACEKSA-N 1 0 451.575 2.965 20 10 JFCDRO C[C@@H]1CN(c2ccc(CNC(=O)CC[NH+]3CCN(c4ccccn4)CC3)cc2F)C[C@H](C)O1 ZINC001291756298 1064238156 /nfs/dbraw/zinc/23/81/56/1064238156.db2.gz OFSVTRMOZGYFSG-BGYRXZFFSA-N 1 0 455.578 2.663 20 10 JFCDRO CC[N@@H+]1CCN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CCNS(=O)(=O)CC)C[C@@H]1C ZINC001296142085 1064248712 /nfs/dbraw/zinc/24/87/12/1064248712.db2.gz IRXYQUSNZYZSHS-FQEVSTJZSA-N 1 0 499.685 2.822 20 10 JFCDRO CC[N@@H+]1CCC[C@@H]1CN1C[C@H](C(=O)N(Cc2ccc(N(C)C)cc2)C[C@@H]2CCCO2)CC1=O ZINC001292381898 1065125671 /nfs/dbraw/zinc/12/56/71/1065125671.db2.gz KGUBKHLVTFLDGP-JRFVFWCSSA-N 1 0 456.631 2.593 20 10 JFCDRO CCC[N@H+](C)C[C@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(N(C)C)cc2C)C1 ZINC001294469350 1062021431 /nfs/dbraw/zinc/02/14/31/1062021431.db2.gz XWFGGLDSYQGDHP-KNQAVFIVSA-N 1 0 453.635 2.820 20 10 JFCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C[C@H](c3nccn3C)C(F)(F)F)CC2)cc1 ZINC001290317023 1062040201 /nfs/dbraw/zinc/04/02/01/1062040201.db2.gz DIABBQFTBZXPLK-LJQANCHMSA-N 1 0 453.509 2.793 20 10 JFCDRO O=C(c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CC[C@@H]([NH+]2CCCCC2)C1 ZINC000730842690 1062369504 /nfs/dbraw/zinc/36/95/04/1062369504.db2.gz HADFUGMDDIYAMH-GOSISDBHSA-N 1 0 474.539 2.802 20 10 JFCDRO Cc1cc(NC(=O)CSCC(=O)N[C@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)no1 ZINC001294859179 1062562137 /nfs/dbraw/zinc/56/21/37/1062562137.db2.gz KOLNIGHAOKVNDH-INIZCTEOSA-N 1 0 452.964 2.795 20 10 JFCDRO CC(C)C[C@@H](Cn1c([C@@H]2CCC(=O)N2)nnc1N(C)Cc1ccc(N2CCOCC2)cc1)[NH+](C)C ZINC001287331488 1062809284 /nfs/dbraw/zinc/80/92/84/1062809284.db2.gz PMCLBGKHDRLMRC-GOTSBHOMSA-N 1 0 483.661 2.679 20 10 JFCDRO CC[NH+](CC)C[C@@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(N(C)C)c(F)c2)C1 ZINC001295517558 1063553998 /nfs/dbraw/zinc/55/39/98/1063553998.db2.gz OOFJCCONZHLMRG-ICSRJNTNSA-N 1 0 457.598 2.651 20 10 JFCDRO CC[NH+](CC)C[C@H]1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2ccc(N(C)C)c(F)c2)C1 ZINC001295517560 1063554023 /nfs/dbraw/zinc/55/40/23/1063554023.db2.gz OOFJCCONZHLMRG-UYAOXDASSA-N 1 0 457.598 2.651 20 10 JFCDRO C[C@@H]1CN(c2ccc(CNC(=O)CC[NH+]3CCN(c4ccccn4)CC3)cc2F)C[C@@H](C)O1 ZINC001291756300 1064238044 /nfs/dbraw/zinc/23/80/44/1064238044.db2.gz OFSVTRMOZGYFSG-WOJBJXKFSA-N 1 0 455.578 2.663 20 10 JFCDRO COc1ccc(N2CCN(C(=O)/C=C/C(=O)NC[C@H](c3ccc(C)cc3)[NH+](C)C)CC2)cc1 ZINC001292260880 1065040248 /nfs/dbraw/zinc/04/02/48/1065040248.db2.gz GLKITAXEOJNRPK-XIQMRYHBSA-N 1 0 450.583 2.628 20 10 JFCDRO C[C@@H](NS(=O)(=O)c1cccs1)C(=O)N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859220 1062561663 /nfs/dbraw/zinc/56/16/63/1062561663.db2.gz LPPHXFPREHTQTJ-CJNGLKHVSA-N 1 0 458.005 2.555 20 10 JFCDRO CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)NCc2ccc(N3CC[NH+](CC)CC3)c(F)c2)C1 ZINC000731194376 1062787421 /nfs/dbraw/zinc/78/74/21/1062787421.db2.gz QLQPSJWFGHIHIL-XMMPIXPASA-N 1 0 481.572 2.782 20 10 JFCDRO CC[NH+](CC)CC(=O)N1CCN(c2nnc(CC(C)C)n2Cc2ccc(N(C)C)cc2C)CC1 ZINC001295491874 1063524985 /nfs/dbraw/zinc/52/49/85/1063524985.db2.gz YERYDOPMXJCOBB-UHFFFAOYSA-N 1 0 469.678 2.890 20 10 JFCDRO CC[NH+](CC)C[C@@H]1CCN(c2nnc(C(=O)NC(C)C)n2Cc2ccc(N(C)C)c(F)c2)C1 ZINC001295502965 1063537495 /nfs/dbraw/zinc/53/74/95/1063537495.db2.gz IMVMNCCAIFAGBG-IBGZPJMESA-N 1 0 459.614 2.838 20 10 JFCDRO CC[NH+](CC)C[C@H]1CCN(c2nnc(C(=O)NC(C)C)n2Cc2ccc(N(C)C)c(F)c2)C1 ZINC001295502966 1063537557 /nfs/dbraw/zinc/53/75/57/1063537557.db2.gz IMVMNCCAIFAGBG-LJQANCHMSA-N 1 0 459.614 2.838 20 10 JFCDRO COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H]3CC(c4cccc(OC)c4)=NO3)CC2)cc1 ZINC001264273897 1059555322 /nfs/dbraw/zinc/55/53/22/1059555322.db2.gz WAGAOWMBHQYEJJ-DEOSSOPVSA-N 1 0 452.555 2.525 20 10 JFCDRO CC[NH+]1CCN(c2ccc(CNC(=O)c3cc(S(C)(=O)=O)ccc3Cl)cc2F)CC1 ZINC001265012221 1059751084 /nfs/dbraw/zinc/75/10/84/1059751084.db2.gz SAWGNTOQODYANH-UHFFFAOYSA-N 1 0 453.967 2.955 20 10 JFCDRO COc1ccc(N2CCC(Nc3ccc(S(=O)(=O)NCC[NH+](C)C)cc3[N+](=O)[O-])CC2)cc1 ZINC000726594044 1060012231 /nfs/dbraw/zinc/01/22/31/1060012231.db2.gz FHTHTOAROHAWSZ-UHFFFAOYSA-N 1 0 477.587 2.524 20 10 JFCDRO CC(C)[NH2+][C@@H]1CCCN(C(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)C1 ZINC000728604551 1060023216 /nfs/dbraw/zinc/02/32/16/1060023216.db2.gz GILJLPCYSDGINC-MRXNPFEDSA-N 1 0 462.528 2.704 20 10 JFCDRO CN(CC1CC[NH+](C)CC1)C(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000728984022 1060024905 /nfs/dbraw/zinc/02/49/05/1060024905.db2.gz YJHPEKQAGJQGFM-UHFFFAOYSA-N 1 0 462.528 2.515 20 10 JFCDRO COc1ccc(N2CC[NH+](CCCNC(=O)[C@H]3CC[C@H](Nc4cnccn4)CC3)CC2)cc1 ZINC001290319547 1062044098 /nfs/dbraw/zinc/04/40/98/1062044098.db2.gz WHGVIPREVKVYSZ-MEMLXQNLSA-N 1 0 452.603 2.784 20 10 JFCDRO CC[NH+](CC)CCCn1c(C(=O)N2CCCC2)nnc1N1CCCN(c2ccc(OC)cc2)CC1 ZINC001295521266 1063558030 /nfs/dbraw/zinc/55/80/30/1063558030.db2.gz ARRXAVDXUAUVFS-UHFFFAOYSA-N 1 0 483.661 2.971 20 10 JFCDRO CC[NH+]1CCN([C@@H](C)Cn2c(CC(C)C)nnc2N(C)Cc2ccc(N3CCOCC3)cc2)CC1 ZINC001296129990 1064223102 /nfs/dbraw/zinc/22/31/02/1064223102.db2.gz ABWSCPFPRBIVGU-QHCPKHFHSA-N 1 0 483.705 2.976 20 10 JFCDRO COc1ccc(N2CCN(C(=O)/C=C\C(=O)NC[C@H](c3ccc(C)cc3)[NH+](C)C)CC2)cc1 ZINC001292260879 1065040283 /nfs/dbraw/zinc/04/02/83/1065040283.db2.gz GLKITAXEOJNRPK-QDGLUTFLSA-N 1 0 450.583 2.628 20 10 JFCDRO CCC[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2Cc2ccc(N(C)C)cc2C)CC[N@@H+]1CCOC ZINC001294082040 1066550325 /nfs/dbraw/zinc/55/03/25/1066550325.db2.gz JQGDFLBMZCLNPX-DHIUTWEWSA-N 1 0 483.661 2.589 20 10 JFCDRO COc1ccc(N2CC[NH+](CCCNC(=O)[C@H]3CC(c4cccc(OC)c4)=NO3)CC2)cc1 ZINC001264273898 1059555950 /nfs/dbraw/zinc/55/59/50/1059555950.db2.gz WAGAOWMBHQYEJJ-XMMPIXPASA-N 1 0 452.555 2.525 20 10 JFCDRO COc1ccc(N2CCC(Nc3ccc(S(=O)(=O)NCCC[NH+](C)C)cc3[N+](=O)[O-])CC2)cc1 ZINC000726594242 1060012791 /nfs/dbraw/zinc/01/27/91/1060012791.db2.gz LEYPMXRFGGMUGF-UHFFFAOYSA-N 1 0 491.614 2.914 20 10 JFCDRO COc1c(Br)c([N+](=O)[O-])c(N2CCN(C[C@H]3CCCC[N@@H+]3C)CC2)cc1[N+](=O)[O-] ZINC000730569190 1061262521 /nfs/dbraw/zinc/26/25/21/1061262521.db2.gz JFFNZOCXWUANKG-CYBMUJFWSA-N 1 0 472.340 2.880 20 10 JFCDRO CCC[N@H+](C)C[C@H]1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2ccc(N(C)C)cc2C)C1 ZINC001294469349 1062021479 /nfs/dbraw/zinc/02/14/79/1062021479.db2.gz XWFGGLDSYQGDHP-DENIHFKCSA-N 1 0 453.635 2.820 20 10 JFCDRO O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859742 1062564391 /nfs/dbraw/zinc/56/43/91/1062564391.db2.gz NMXBYUQAPVWYTF-QGZVFWFLSA-N 1 0 456.930 2.632 20 10 JFCDRO CCN(CC)c1ccc(Cn2c(C)nnc2N2C[C@H](C)[C@H]([N@@H+]3CCCN(C(C)=O)CC3)C2)cc1 ZINC001295411559 1063407632 /nfs/dbraw/zinc/40/76/32/1063407632.db2.gz VCCWHXMGHWJEGW-NBGIEHNGSA-N 1 0 467.662 2.860 20 10 JFCDRO CC[NH+](CC)CC(=O)N1CCN(c2nnc(C)n2Cc2ccc(N3CCC(C)CC3)cc2)CC1 ZINC001295480500 1063490323 /nfs/dbraw/zinc/49/03/23/1063490323.db2.gz MOJMUPZUHQQHLF-UHFFFAOYSA-N 1 0 467.662 2.862 20 10 JFCDRO COc1cc(N2CCN(C(=O)[C@@H]3CCC[N@H+](Cc4cccnc4)C3)CC2)cc(OC)c1OC ZINC001296155539 1064266921 /nfs/dbraw/zinc/26/69/21/1064266921.db2.gz DSGTZSVZCNTSLB-HXUWFJFHSA-N 1 0 454.571 2.668 20 10 JFCDRO CCC(CC)NC(=O)c1nnc(N2CC[N@H+](CCOC)[C@H](C)C2)n1Cc1ccc2c(c1)CCCN2C ZINC001292127094 1064879689 /nfs/dbraw/zinc/87/96/89/1064879689.db2.gz VIHFGERAUOIFIA-HXUWFJFHSA-N 1 0 497.688 2.784 20 10 JFCDRO CCc1nnc(N(C)Cc2ccc(N3CCOCC3)cc2)n1CCC[N@@H+]1CCCO[C@@H](C)C1 ZINC001292832404 1065569733 /nfs/dbraw/zinc/56/97/33/1065569733.db2.gz BIXWZBXQXKSSJN-NRFANRHFSA-N 1 0 456.635 2.814 20 10 JFCDRO COCCNS(=O)(=O)c1ccc(C[NH2+]Cc2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 ZINC000725849108 1060009607 /nfs/dbraw/zinc/00/96/07/1060009607.db2.gz HLRQEHRYNHRIIH-UHFFFAOYSA-N 1 0 462.572 2.800 20 10 JFCDRO CC(C)[NH2+][C@H]1CCCN(C(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)C1 ZINC000728604550 1060023006 /nfs/dbraw/zinc/02/30/06/1060023006.db2.gz GILJLPCYSDGINC-INIZCTEOSA-N 1 0 462.528 2.704 20 10 JFCDRO CN(C)c1ccc([C@H](CNC(=O)c2ccc(Br)cc2-n2cnnn2)[NH+](C)C)cc1 ZINC001289601661 1061247296 /nfs/dbraw/zinc/24/72/96/1061247296.db2.gz APYJVRNHMAEEOC-IBGZPJMESA-N 1 0 458.364 2.524 20 10 JFCDRO CC[NH+]1CCN(c2ccc(CNC(=O)NCCc3cc(OC)c(OC)cc3[N+](=O)[O-])cc2F)CC1 ZINC000730670328 1061713788 /nfs/dbraw/zinc/71/37/88/1061713788.db2.gz QFGLOTXHXHMBQJ-UHFFFAOYSA-N 1 0 489.548 2.935 20 10 JFCDRO CCc1n[nH]c(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)c1Br ZINC001290317501 1062041390 /nfs/dbraw/zinc/04/13/90/1062041390.db2.gz FXEIPSWXKMZGKF-UHFFFAOYSA-N 1 0 450.381 2.685 20 10 JFCDRO C[C@@H](NS(=O)(=O)c1cccs1)C(=O)N[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859221 1062561607 /nfs/dbraw/zinc/56/16/07/1062561607.db2.gz LPPHXFPREHTQTJ-CZUORRHYSA-N 1 0 458.005 2.555 20 10 JFCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)Nc3cccc(-c4ncc(C)o4)c3)CC2)cc1 ZINC000731404292 1062916581 /nfs/dbraw/zinc/91/65/81/1062916581.db2.gz GOVPMDUXKDSFST-UHFFFAOYSA-N 1 0 477.565 2.926 20 10 JFCDRO CCN(CC)c1ccc(Cn2c(C)nnc2N2C[C@@H](C)[C@H]([N@@H+]3CCCN(C(C)=O)CC3)C2)cc1 ZINC001295411557 1063407562 /nfs/dbraw/zinc/40/75/62/1063407562.db2.gz VCCWHXMGHWJEGW-CJFMBICVSA-N 1 0 467.662 2.860 20 10 JFCDRO CC[NH+](CC)CC(=O)N1CCN(c2nnc([C@@H]3CCCCO3)n2Cc2ccc(N(C)C)cc2C)CC1 ZINC001295484613 1063511857 /nfs/dbraw/zinc/51/18/57/1063511857.db2.gz PKOKQZRFCMMODC-DEOSSOPVSA-N 1 0 497.688 2.933 20 10 JFCDRO C[C@@H]1C[NH+](CCCn2c(C(=O)Nc3ccccn3)nnc2N(C)Cc2ccccc2O)C[C@@H](C)O1 ZINC001291287718 1063642466 /nfs/dbraw/zinc/64/24/66/1063642466.db2.gz GSHPAIWKLVHMHL-RTBURBONSA-N 1 0 479.585 2.767 20 10 JFCDRO CCC(CC)NC(=O)c1nnc(N2CC[N@H+](CCOC)[C@@H](C)C2)n1Cc1ccc2c(c1)CCCN2C ZINC001292127093 1064879792 /nfs/dbraw/zinc/87/97/92/1064879792.db2.gz VIHFGERAUOIFIA-FQEVSTJZSA-N 1 0 497.688 2.784 20 10 JFCDRO COCC[N@@H+]1CCCN(C(=O)CCN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)CC1 ZINC001292191225 1064982828 /nfs/dbraw/zinc/98/28/28/1064982828.db2.gz FZNBYPDHDXFYAH-OBGWFSINSA-N 1 0 451.589 2.598 20 10 JFCDRO CC[NH+]1CCN(c2ccc(CNC(=O)[C@H]3CCCN(C(=O)NC4CCCC4)C3)cc2F)CC1 ZINC001293088225 1065737611 /nfs/dbraw/zinc/73/76/11/1065737611.db2.gz SPTKBXQMNOPTRP-FQEVSTJZSA-N 1 0 459.610 2.948 20 10 JFCDRO CC[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3CSCN3C(=O)OC(C)(C)C)cc2F)CC1 ZINC001293088594 1065738166 /nfs/dbraw/zinc/73/81/66/1065738166.db2.gz YHEWSYAIGDGKKS-IBGZPJMESA-N 1 0 452.596 2.894 20 10 JFCDRO CCc1nnc(N2CCN(c3ccc(OC)c(F)c3)CC2)n1CCC[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC001293105430 1065753056 /nfs/dbraw/zinc/75/30/56/1065753056.db2.gz URWOUOVNLKVSMS-OALUTQOASA-N 1 0 460.598 2.814 20 10 JFCDRO C[NH+](C)CCSc1nc(CC(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)cs1 ZINC001293975424 1066477549 /nfs/dbraw/zinc/47/75/49/1066477549.db2.gz HWDBLEYPJXYKOW-UHFFFAOYSA-N 1 0 452.621 2.756 20 10 JFCDRO